REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ms5_1_B DATA FIRST_RESID 2 DATA SEQUENCE APGSSRVELF KRQSSKVPFE KDGKVTERVV HSFRLPALVN VDGVMVAIAD DATA SEQUENCE ARYETSFDNS LIDTVAKYSV DDGETWETQI AIKNSRASSV SRVVDPTVIV DATA SEQUENCE KGNKLYVLVG SYNSSRSYWT SHGDARDWDI LLAVGEVTKS TAGGKITASI DATA SEQUENCE KWGSPVSLKE FFPAEMEGMH TNQFLGGAGV AIVASNGNLV YPVQVTNKKK DATA SEQUENCE QVFSKIFYSE DEGKTWKFGK GRSAFGCSEP VALEWEGKLI INTRVDYRRR DATA SEQUENCE LVYESSDMGN TWLEAVGTLS RVWGPSPKSN QPGSQSSFTA VTIEGMRVML DATA SEQUENCE FTHPLNFKGR WLRDRLNLWL TDNQRIYNVG QVSIGDENSA YSSVLYKDDK DATA SEQUENCE LYCLHEINSN EVYSLVFARL VGELRIIKSV LQSWKNWDSH LSSIcTPAXX DATA SEQUENCE XXXXXXXGcG PAVTTVGLVG FLSHSATKTE WEDAYRCVNA STANAERVPN DATA SEQUENCE GLKFAGVGGG ALWPVSQQGQ NQRYFFANHA FTLVASVTIH EVPKGASPLL DATA SEQUENCE GASLDSSGGK KLLGLSYDKR HQWQPIYGST PVTPTGSWEM GKRYHVVLTM DATA SEQUENCE ANKIGSVYID GEPLEGSGQT VVPXERTPDI SHFYVGGYKR SGMPTDSRVT DATA SEQUENCE VNNVLLYNRQ LNAEEIRTLF LSQDLIGTEA H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 3 P HA 0.432 nan 4.420 nan 0.000 0.268 3 P C 1.287 178.584 177.300 -0.005 0.000 1.204 3 P CA 1.912 65.011 63.100 -0.002 0.000 0.768 3 P CB 0.965 32.664 31.700 -0.001 0.000 0.842 4 G N 1.671 110.469 108.800 -0.003 0.000 2.268 4 G HA2 -0.243 4.890 3.960 1.956 0.000 0.240 4 G HA3 -0.243 4.890 3.960 1.956 0.000 0.240 4 G C 0.473 175.369 174.900 -0.006 0.000 1.010 4 G CA 0.063 45.161 45.100 -0.004 0.000 0.618 4 G HN 0.603 nan 8.290 nan 0.000 0.516 5 S N 0.665 116.359 115.700 -0.009 0.000 2.585 5 S HA 0.655 6.299 4.470 1.956 0.000 0.273 5 S C 0.456 175.058 174.600 0.003 0.000 1.339 5 S CA 0.568 58.761 58.200 -0.012 0.000 1.028 5 S CB 1.498 64.690 63.200 -0.014 0.000 0.906 5 S HN 1.716 nan 8.310 nan 0.000 0.528 6 S N 1.493 117.198 115.700 0.008 0.000 2.638 6 S HA 0.842 6.486 4.470 1.956 0.000 0.274 6 S C -1.039 173.581 174.600 0.033 0.000 1.157 6 S CA -1.287 56.929 58.200 0.026 0.000 0.826 6 S CB 1.889 65.112 63.200 0.039 0.000 1.139 6 S HN 0.941 nan 8.310 nan 0.000 0.474 7 R N -0.822 119.706 120.500 0.047 0.000 2.764 7 R HA 0.837 6.350 4.340 1.956 0.000 0.270 7 R C -1.469 174.881 176.300 0.084 0.000 1.014 7 R CA -1.064 55.072 56.100 0.060 0.000 0.904 7 R CB 1.289 31.605 30.300 0.026 0.000 1.236 7 R HN 1.035 nan 8.270 nan 0.000 0.466 8 V N -2.208 117.781 119.914 0.125 0.000 2.864 8 V HA 0.497 5.790 4.120 1.956 0.000 0.314 8 V C -0.263 175.862 176.094 0.052 0.000 1.073 8 V CA -0.966 61.392 62.300 0.096 0.000 0.956 8 V CB 1.850 33.750 31.823 0.128 0.000 1.023 8 V HN 0.948 nan 8.190 nan 0.000 0.435 9 E N 1.679 121.883 120.200 0.006 0.000 1.932 9 E HA 0.183 5.707 4.350 1.956 0.000 0.275 9 E C 0.267 176.821 176.600 -0.076 0.000 1.159 9 E CA -0.349 56.036 56.400 -0.024 0.000 0.905 9 E CB 1.181 30.868 29.700 -0.021 0.000 1.059 9 E HN 0.760 nan 8.360 nan 0.000 0.400 10 L N 5.366 126.525 121.223 -0.107 0.000 2.084 10 L HA 0.115 5.629 4.340 1.956 0.000 0.202 10 L C 0.115 176.678 176.870 -0.512 0.000 1.074 10 L CA 1.501 56.140 54.840 -0.336 0.000 0.757 10 L CB 0.119 41.901 42.059 -0.461 0.000 0.918 10 L HN 0.384 nan 8.230 nan 0.000 0.444 11 F N 1.854 121.514 119.950 -0.483 0.000 2.334 11 F HA 0.316 6.017 4.527 1.957 0.000 0.365 11 F C 0.271 175.828 175.800 -0.405 0.000 1.124 11 F CA -0.704 56.827 58.000 -0.782 0.000 1.166 11 F CB 0.151 38.444 39.000 -1.178 0.000 1.355 11 F HN -0.128 nan 8.300 nan 0.000 0.532 12 K N 4.322 124.661 120.400 -0.101 0.000 2.262 12 K HA 0.293 5.786 4.320 1.956 0.000 0.282 12 K C 0.116 176.862 176.600 0.242 0.000 1.066 12 K CA -0.831 55.495 56.287 0.065 0.000 0.901 12 K CB 0.934 33.437 32.500 0.005 0.000 1.089 12 K HN 0.591 nan 8.250 nan 0.000 0.476 13 R N 2.891 123.527 120.500 0.228 0.000 2.585 13 R HA -0.098 5.416 4.340 1.956 0.000 0.275 13 R C -0.437 175.890 176.300 0.045 0.000 1.018 13 R CA 0.256 56.449 56.100 0.156 0.000 1.072 13 R CB 0.052 30.373 30.300 0.035 0.000 0.953 13 R HN 0.782 nan 8.270 nan 0.000 0.419 14 Q N -0.179 119.619 119.800 -0.005 0.000 2.452 14 Q HA -0.281 5.232 4.340 1.956 0.000 0.248 14 Q C 0.353 176.369 176.000 0.027 0.000 0.874 14 Q CA 1.415 57.204 55.803 -0.023 0.000 1.208 14 Q CB -1.246 27.440 28.738 -0.086 0.000 1.569 14 Q HN 0.914 nan 8.270 nan 0.000 0.579 15 S N -2.144 113.601 115.700 0.075 0.000 3.330 15 S HA 0.165 5.808 4.470 1.956 0.000 0.259 15 S C 0.291 174.939 174.600 0.080 0.000 1.095 15 S CA 0.316 58.551 58.200 0.058 0.000 0.841 15 S CB 0.597 63.818 63.200 0.033 0.000 0.890 15 S HN 0.218 nan 8.310 nan 0.000 0.446 16 S N 2.435 118.214 115.700 0.132 0.000 2.562 16 S HA 0.391 6.034 4.470 1.956 0.000 0.281 16 S C -0.505 174.205 174.600 0.184 0.000 1.333 16 S CA 0.108 58.376 58.200 0.112 0.000 1.052 16 S CB 0.710 63.933 63.200 0.039 0.000 0.884 16 S HN 0.404 nan 8.310 nan 0.000 0.506 17 K N 1.433 121.902 120.400 0.114 0.000 2.203 17 K HA 0.665 6.159 4.320 1.956 0.000 0.251 17 K C -0.586 176.102 176.600 0.146 0.000 0.944 17 K CA -0.806 55.563 56.287 0.136 0.000 0.829 17 K CB 1.633 34.187 32.500 0.091 0.000 1.125 17 K HN 0.461 nan 8.250 nan 0.000 0.430 18 V N -1.162 118.873 119.914 0.202 0.000 3.001 18 V HA 0.583 5.877 4.120 1.956 0.000 0.314 18 V C -2.652 173.574 176.094 0.220 0.000 1.099 18 V CA -2.772 59.651 62.300 0.204 0.000 0.989 18 V CB 1.696 33.673 31.823 0.256 0.000 1.040 18 V HN 0.621 nan 8.190 nan 0.000 0.434 19 P HA 0.172 nan 4.420 nan 0.000 0.263 19 P C -0.814 176.601 177.300 0.190 0.000 1.601 19 P CA 0.268 63.463 63.100 0.157 0.000 1.161 19 P CB -0.416 31.347 31.700 0.105 0.000 1.730 20 F N 3.288 123.285 119.950 0.078 0.000 2.444 20 F HA 0.238 5.938 4.527 1.956 0.000 0.360 20 F C 0.509 176.306 175.800 -0.005 0.000 1.106 20 F CA -0.504 57.517 58.000 0.034 0.000 1.170 20 F CB 0.704 39.668 39.000 -0.061 0.000 1.113 20 F HN 0.192 nan 8.300 nan 0.000 0.521 21 E N 7.206 127.040 120.200 -0.609 0.000 2.171 21 E HA 0.324 5.848 4.350 1.956 0.000 0.271 21 E C -1.557 174.641 176.600 -0.671 0.000 0.916 21 E CA -0.861 55.276 56.400 -0.439 0.000 0.774 21 E CB 1.289 30.853 29.700 -0.227 0.000 1.128 21 E HN 0.736 nan 8.360 nan 0.000 0.403 22 K N 4.134 124.291 120.400 -0.404 0.000 2.553 22 K HA 0.159 5.653 4.320 1.956 0.000 0.250 22 K C -1.218 175.312 176.600 -0.116 0.000 0.953 22 K CA -0.488 55.637 56.287 -0.270 0.000 0.800 22 K CB 1.032 33.428 32.500 -0.172 0.000 1.243 22 K HN 0.496 nan 8.250 nan 0.000 0.435 23 D N 3.512 123.858 120.400 -0.090 0.000 2.704 23 D HA -0.195 5.619 4.640 1.956 0.000 0.232 23 D C 0.644 176.918 176.300 -0.043 0.000 1.183 23 D CA 2.021 55.990 54.000 -0.051 0.000 0.647 23 D CB -1.068 39.715 40.800 -0.029 0.000 1.013 23 D HN 1.100 nan 8.370 nan 0.000 0.415 24 G N -0.051 108.717 108.800 -0.054 0.000 2.168 24 G HA2 -0.377 4.756 3.960 1.956 0.000 0.263 24 G HA3 -0.377 4.756 3.960 1.956 0.000 0.263 24 G C 0.300 175.181 174.900 -0.032 0.000 0.977 24 G CA 0.951 46.028 45.100 -0.038 0.000 0.659 24 G HN 0.678 nan 8.290 nan 0.000 0.533 25 K N -0.235 120.141 120.400 -0.040 0.000 2.292 25 K HA 0.701 6.195 4.320 1.956 0.000 0.257 25 K C -0.829 175.754 176.600 -0.028 0.000 0.940 25 K CA -0.835 55.441 56.287 -0.019 0.000 0.811 25 K CB 2.273 34.772 32.500 -0.002 0.000 1.120 25 K HN 0.336 nan 8.250 nan 0.000 0.428 26 V N 3.886 123.799 119.914 -0.002 0.000 2.495 26 V HA 0.603 5.897 4.120 1.956 0.000 0.298 26 V C -1.211 174.918 176.094 0.058 0.000 1.031 26 V CA -0.051 62.258 62.300 0.015 0.000 0.871 26 V CB 1.720 33.550 31.823 0.012 0.000 0.988 26 V HN 1.008 nan 8.190 nan 0.000 0.432 27 T N 2.803 117.422 114.554 0.109 0.000 2.916 27 T HA 0.534 6.057 4.350 1.956 0.000 0.298 27 T C -0.752 174.031 174.700 0.140 0.000 1.031 27 T CA -0.788 61.380 62.100 0.114 0.000 0.993 27 T CB 1.708 70.645 68.868 0.115 0.000 1.045 27 T HN 0.605 nan 8.240 nan 0.000 0.454 28 E N 2.356 122.616 120.200 0.101 0.000 2.292 28 E HA 0.135 5.659 4.350 1.956 0.000 0.265 28 E C -0.100 176.561 176.600 0.102 0.000 1.093 28 E CA 0.129 56.592 56.400 0.105 0.000 0.922 28 E CB 0.713 30.457 29.700 0.072 0.000 1.001 28 E HN 0.531 nan 8.360 nan 0.000 0.444 29 R N 2.430 123.013 120.500 0.140 0.000 2.494 29 R HA 0.331 5.845 4.340 1.956 0.000 0.305 29 R C -0.647 175.740 176.300 0.145 0.000 0.959 29 R CA -0.698 55.462 56.100 0.100 0.000 0.864 29 R CB 1.216 31.528 30.300 0.020 0.000 1.159 29 R HN 0.204 nan 8.270 nan 0.000 0.446 30 V N 4.403 124.374 119.914 0.095 0.000 2.811 30 V HA 0.118 5.411 4.120 1.956 0.000 0.302 30 V C -0.040 176.120 176.094 0.110 0.000 1.063 30 V CA -0.177 62.184 62.300 0.101 0.000 1.088 30 V CB 1.521 33.380 31.823 0.061 0.000 0.982 30 V HN 0.474 nan 8.190 nan 0.000 0.485 31 V N 4.305 124.249 119.914 0.050 0.000 2.417 31 V HA 0.243 5.537 4.120 1.956 0.000 0.291 31 V C 1.031 177.022 176.094 -0.171 0.000 1.024 31 V CA -0.392 61.806 62.300 -0.171 0.000 0.861 31 V CB 1.070 32.542 31.823 -0.585 0.000 0.985 31 V HN 0.982 nan 8.190 nan 0.000 0.436 32 H N 3.096 122.047 119.070 -0.197 0.000 2.267 32 H HA -0.017 5.713 4.556 1.957 0.000 0.297 32 H C 0.490 175.724 175.328 -0.157 0.000 1.080 32 H CA 1.808 57.783 56.048 -0.122 0.000 1.278 32 H CB 0.596 30.313 29.762 -0.074 0.000 1.365 32 H HN 0.589 nan 8.280 nan 0.000 0.489 33 S N -0.910 114.750 115.700 -0.066 0.000 2.549 33 S HA 0.451 6.094 4.470 1.956 0.000 0.280 33 S C -1.429 172.926 174.600 -0.407 0.000 1.109 33 S CA -0.640 57.512 58.200 -0.079 0.000 0.905 33 S CB 1.857 65.169 63.200 0.188 0.000 1.081 33 S HN 0.213 nan 8.310 nan 0.000 0.477 34 F N 1.939 121.897 119.950 0.013 0.000 2.449 34 F HA 0.589 6.290 4.527 1.956 0.000 0.342 34 F C 0.787 176.514 175.800 -0.122 0.000 1.127 34 F CA -0.650 57.296 58.000 -0.089 0.000 0.975 34 F CB 1.322 40.266 39.000 -0.094 0.000 1.146 34 F HN 0.216 nan 8.300 nan 0.000 0.444 35 R N 1.838 122.309 120.500 -0.048 0.000 2.930 35 R HA 0.699 6.213 4.340 1.956 0.000 0.257 35 R C -0.803 175.475 176.300 -0.037 0.000 1.107 35 R CA -1.338 54.711 56.100 -0.086 0.000 0.999 35 R CB 1.767 31.922 30.300 -0.241 0.000 1.209 35 R HN 0.702 nan 8.270 nan 0.000 0.486 36 L N 0.860 122.132 121.223 0.083 0.000 3.550 36 L HA -0.135 5.378 4.340 1.956 0.000 0.523 36 L C -2.164 174.704 176.870 -0.004 0.000 1.312 36 L CA -0.448 54.439 54.840 0.078 0.000 0.864 36 L CB -1.214 40.852 42.059 0.012 0.000 1.592 36 L HN 0.409 nan 8.230 nan 0.000 0.859 37 P HA 0.338 nan 4.420 nan 0.000 0.271 37 P C -0.426 176.887 177.300 0.021 0.000 1.216 37 P CA 0.094 63.169 63.100 -0.041 0.000 0.776 37 P CB 1.526 33.222 31.700 -0.006 0.000 0.881 38 A N 3.423 126.263 122.820 0.033 0.000 2.402 38 A HA 0.552 6.046 4.320 1.956 0.000 0.291 38 A C -1.510 176.157 177.584 0.138 0.000 1.051 38 A CA -0.597 51.497 52.037 0.094 0.000 0.716 38 A CB 0.917 19.976 19.000 0.098 0.000 1.223 38 A HN 0.493 nan 8.150 nan 0.000 0.425 39 L N 4.189 125.517 121.223 0.175 0.000 2.349 39 L HA 0.832 6.346 4.340 1.956 0.000 0.278 39 L C -0.499 176.502 176.870 0.218 0.000 0.996 39 L CA -0.382 54.595 54.840 0.228 0.000 0.825 39 L CB 1.741 43.970 42.059 0.282 0.000 1.243 39 L HN 1.065 nan 8.230 nan 0.000 0.412 40 V N 1.891 121.934 119.914 0.215 0.000 3.130 40 V HA 0.727 6.021 4.120 1.956 0.000 0.310 40 V C -1.165 175.020 176.094 0.151 0.000 1.158 40 V CA -0.795 61.612 62.300 0.179 0.000 1.029 40 V CB 2.117 34.042 31.823 0.170 0.000 1.057 40 V HN 0.822 nan 8.190 nan 0.000 0.436 41 N N 1.083 119.853 118.700 0.118 0.000 2.446 41 N HA 0.581 6.495 4.740 1.956 0.000 0.265 41 N C -1.184 174.362 175.510 0.058 0.000 0.975 41 N CA -0.389 52.706 53.050 0.075 0.000 0.928 41 N CB 1.611 40.136 38.487 0.062 0.000 1.160 41 N HN 0.724 nan 8.380 nan 0.000 0.495 42 V N 3.581 123.517 119.914 0.036 0.000 2.293 42 V HA 0.257 5.551 4.120 1.956 0.000 0.275 42 V C 0.224 176.308 176.094 -0.016 0.000 1.021 42 V CA -0.654 61.652 62.300 0.009 0.000 0.815 42 V CB 0.602 32.418 31.823 -0.013 0.000 1.025 42 V HN 0.852 nan 8.190 nan 0.000 0.448 43 D N 4.313 124.706 120.400 -0.011 0.000 2.772 43 D HA -0.183 5.631 4.640 1.956 0.000 0.233 43 D C 1.290 177.573 176.300 -0.029 0.000 1.143 43 D CA 1.997 55.983 54.000 -0.023 0.000 0.700 43 D CB -1.129 39.648 40.800 -0.038 0.000 1.076 43 D HN 1.372 nan 8.370 nan 0.000 0.430 44 G N -2.333 106.453 108.800 -0.023 0.000 2.225 44 G HA2 -0.277 4.857 3.960 1.956 0.000 0.254 44 G HA3 -0.277 4.857 3.960 1.956 0.000 0.254 44 G C 0.362 175.234 174.900 -0.047 0.000 0.988 44 G CA 0.249 45.329 45.100 -0.034 0.000 0.625 44 G HN 0.979 nan 8.290 nan 0.000 0.527 45 V N 2.702 122.591 119.914 -0.041 0.000 2.383 45 V HA 0.541 5.834 4.120 1.956 0.000 0.275 45 V C 0.950 177.033 176.094 -0.018 0.000 1.036 45 V CA -0.283 61.992 62.300 -0.042 0.000 0.889 45 V CB 1.481 33.277 31.823 -0.045 0.000 0.985 45 V HN 0.362 nan 8.190 nan 0.000 0.459 46 M N 4.942 124.504 119.600 -0.063 0.000 2.200 46 M HA 0.370 6.023 4.480 1.956 0.000 0.355 46 M C -0.809 175.588 176.300 0.161 0.000 1.283 46 M CA 0.040 55.336 55.300 -0.007 0.000 1.124 46 M CB 1.181 33.683 32.600 -0.163 0.000 1.625 46 M HN 0.408 nan 8.290 nan 0.000 0.463 47 V N 2.948 123.017 119.914 0.258 0.000 2.531 47 V HA 0.663 5.957 4.120 1.956 0.000 0.301 47 V C -0.370 175.948 176.094 0.373 0.000 1.034 47 V CA -0.900 61.615 62.300 0.359 0.000 0.865 47 V CB 1.651 33.643 31.823 0.281 0.000 0.995 47 V HN 0.916 nan 8.190 nan 0.000 0.424 48 A N 6.355 129.423 122.820 0.413 0.000 2.273 48 A HA 0.897 6.391 4.320 1.956 0.000 0.315 48 A C -0.770 176.974 177.584 0.267 0.000 1.256 48 A CA -0.369 51.845 52.037 0.295 0.000 0.851 48 A CB 0.502 19.631 19.000 0.214 0.000 1.172 48 A HN 0.775 nan 8.150 nan 0.000 0.508 49 I N 1.495 122.150 120.570 0.142 0.000 2.693 49 I HA 0.789 6.132 4.170 1.956 0.000 0.303 49 I C 0.317 176.392 176.117 -0.069 0.000 1.025 49 I CA -0.258 61.087 61.300 0.075 0.000 1.086 49 I CB 2.259 40.326 38.000 0.111 0.000 1.268 49 I HN 0.839 nan 8.210 nan 0.000 0.440 50 A N 3.286 126.045 122.820 -0.102 0.000 2.544 50 A HA 0.453 5.947 4.320 1.956 0.000 0.291 50 A C -1.918 175.610 177.584 -0.093 0.000 1.055 50 A CA -0.751 51.188 52.037 -0.163 0.000 0.651 50 A CB 0.993 19.746 19.000 -0.413 0.000 1.296 50 A HN 0.547 nan 8.150 nan 0.000 0.431 51 D N 1.345 121.690 120.400 -0.090 0.000 2.383 51 D HA 0.476 6.290 4.640 1.956 0.000 0.252 51 D C 0.280 176.520 176.300 -0.099 0.000 1.166 51 D CA 1.178 55.120 54.000 -0.097 0.000 0.879 51 D CB 1.257 41.987 40.800 -0.116 0.000 1.164 51 D HN 0.843 nan 8.370 nan 0.000 0.462 52 A N 4.389 127.109 122.820 -0.168 0.000 2.444 52 A HA 0.294 5.787 4.320 1.956 0.000 0.332 52 A C 0.126 177.366 177.584 -0.573 0.000 1.430 52 A CA -0.730 51.071 52.037 -0.393 0.000 0.975 52 A CB 0.169 18.950 19.000 -0.364 0.000 1.147 52 A HN 0.419 nan 8.150 nan 0.000 0.524 53 R N 2.950 123.161 120.500 -0.483 0.000 2.419 53 R HA 0.193 5.707 4.340 1.956 0.000 0.305 53 R C -0.352 175.773 176.300 -0.292 0.000 1.242 53 R CA -0.114 55.797 56.100 -0.315 0.000 1.105 53 R CB 0.071 30.244 30.300 -0.211 0.000 1.116 53 R HN 0.828 nan 8.270 nan 0.000 0.523 54 Y N 1.101 121.318 120.300 -0.139 0.000 2.165 54 Y HA -0.244 5.479 4.550 1.956 0.000 0.286 54 Y C 1.908 177.748 175.900 -0.100 0.000 1.155 54 Y CA 1.293 59.309 58.100 -0.140 0.000 1.164 54 Y CB 0.300 38.657 38.460 -0.172 0.000 0.978 54 Y HN 0.431 nan 8.280 nan 0.000 0.513 55 E N -1.516 118.708 120.200 0.040 0.000 2.485 55 E HA 0.148 5.672 4.350 1.956 0.000 0.213 55 E C 0.255 176.694 176.600 -0.268 0.000 0.923 55 E CA 0.473 56.848 56.400 -0.041 0.000 1.054 55 E CB 1.096 30.776 29.700 -0.034 0.000 1.077 55 E HN 0.197 nan 8.360 nan 0.000 0.509 56 T N -1.051 113.265 114.554 -0.396 0.000 2.827 56 T HA 0.105 5.629 4.350 1.956 0.000 0.328 56 T C 0.151 174.652 174.700 -0.332 0.000 1.598 56 T CA 0.137 61.841 62.100 -0.660 0.000 1.043 56 T CB 0.988 69.701 68.868 -0.258 0.000 1.447 56 T HN -0.085 nan 8.240 nan 0.000 0.491 57 S N 2.040 117.625 115.700 -0.191 0.000 2.603 57 S HA 0.202 5.845 4.470 1.956 0.000 0.220 57 S C 0.635 175.203 174.600 -0.053 0.000 0.967 57 S CA -0.359 57.825 58.200 -0.027 0.000 0.920 57 S CB -0.602 62.718 63.200 0.200 0.000 0.773 57 S HN 0.602 nan 8.310 nan 0.000 0.529 58 F N 3.663 123.525 119.950 -0.146 0.000 2.607 58 F HA 0.155 5.856 4.527 1.956 0.000 0.374 58 F C 0.897 176.624 175.800 -0.122 0.000 1.104 58 F CA -0.551 57.370 58.000 -0.132 0.000 1.296 58 F CB 0.331 39.264 39.000 -0.112 0.000 1.085 58 F HN -0.042 nan 8.300 nan 0.000 0.584 59 D N 2.553 122.373 120.400 -0.966 0.000 2.182 59 D HA -0.187 5.627 4.640 1.956 0.000 0.201 59 D C 0.250 176.236 176.300 -0.523 0.000 0.986 59 D CA 1.458 55.080 54.000 -0.632 0.000 0.847 59 D CB -0.131 40.357 40.800 -0.519 0.000 0.942 59 D HN 0.449 nan 8.370 nan 0.000 0.467 60 N N 0.771 119.001 118.700 -0.783 0.000 3.194 60 N HA 0.128 6.042 4.740 1.956 0.000 0.271 60 N C -0.481 175.055 175.510 0.042 0.000 1.308 60 N CA -0.046 52.859 53.050 -0.242 0.000 1.042 60 N CB 0.930 39.354 38.487 -0.106 0.000 1.310 60 N HN 0.034 nan 8.380 nan 0.000 0.502 61 S N -0.850 114.855 115.700 0.008 0.000 2.840 61 S HA 0.472 6.115 4.470 1.956 0.000 0.307 61 S C -0.585 174.047 174.600 0.053 0.000 1.180 61 S CA -0.916 57.325 58.200 0.067 0.000 0.846 61 S CB 1.392 64.637 63.200 0.075 0.000 1.233 61 S HN 0.139 nan 8.310 nan 0.000 0.548 62 L N 1.344 122.614 121.223 0.078 0.000 2.433 62 L HA 0.555 6.069 4.340 1.956 0.000 0.275 62 L C -1.185 175.790 176.870 0.175 0.000 1.128 62 L CA 0.353 55.274 54.840 0.135 0.000 0.875 62 L CB -0.755 41.388 42.059 0.140 0.000 1.171 62 L HN 0.575 nan 8.230 nan 0.000 0.463 63 I N 4.251 124.908 120.570 0.144 0.000 2.569 63 I HA 0.395 5.739 4.170 1.956 0.000 0.290 63 I C -0.977 175.198 176.117 0.096 0.000 1.088 63 I CA -0.761 60.572 61.300 0.055 0.000 1.047 63 I CB 1.997 39.977 38.000 -0.034 0.000 1.237 63 I HN 0.427 nan 8.210 nan 0.000 0.421 64 D N 2.828 123.265 120.400 0.062 0.000 2.374 64 D HA 0.418 6.232 4.640 1.956 0.000 0.239 64 D C -0.598 175.677 176.300 -0.042 0.000 0.991 64 D CA -0.301 53.739 54.000 0.068 0.000 0.960 64 D CB 2.286 43.207 40.800 0.202 0.000 1.284 64 D HN 0.327 nan 8.370 nan 0.000 0.512 65 T N 0.516 115.027 114.554 -0.072 0.000 2.729 65 T HA 0.317 5.840 4.350 1.956 0.000 0.296 65 T C 0.049 174.683 174.700 -0.110 0.000 0.928 65 T CA -0.367 61.665 62.100 -0.112 0.000 1.045 65 T CB 0.837 69.602 68.868 -0.171 0.000 0.902 65 T HN 0.061 nan 8.240 nan 0.000 0.500 66 V N 2.975 122.871 119.914 -0.029 0.000 2.617 66 V HA 0.848 6.142 4.120 1.956 0.000 0.298 66 V C -0.421 175.720 176.094 0.079 0.000 1.048 66 V CA -0.584 61.753 62.300 0.062 0.000 0.964 66 V CB 1.225 33.192 31.823 0.241 0.000 1.004 66 V HN 1.041 nan 8.190 nan 0.000 0.466 67 A N 6.137 129.031 122.820 0.124 0.000 2.381 67 A HA 0.766 6.260 4.320 1.956 0.000 0.299 67 A C -0.784 176.968 177.584 0.280 0.000 1.049 67 A CA -0.807 51.374 52.037 0.240 0.000 0.715 67 A CB 1.305 20.480 19.000 0.293 0.000 1.222 67 A HN 0.818 nan 8.150 nan 0.000 0.428 68 K N 1.325 121.896 120.400 0.285 0.000 2.221 68 K HA 0.627 6.121 4.320 1.956 0.000 0.258 68 K C -1.472 175.423 176.600 0.493 0.000 0.944 68 K CA -0.476 55.917 56.287 0.176 0.000 0.823 68 K CB 1.966 34.294 32.500 -0.285 0.000 1.113 68 K HN 0.757 nan 8.250 nan 0.000 0.431 69 Y N -1.632 118.900 120.300 0.385 0.000 2.545 69 Y HA 0.695 6.419 4.550 1.956 0.000 0.348 69 Y C -0.695 175.211 175.900 0.010 0.000 1.002 69 Y CA -1.079 57.178 58.100 0.260 0.000 1.039 69 Y CB 2.085 40.630 38.460 0.142 0.000 1.271 69 Y HN 0.433 nan 8.280 nan 0.000 0.467 70 S N 1.614 117.229 115.700 -0.142 0.000 2.548 70 S HA 0.459 6.103 4.470 1.956 0.000 0.276 70 S C -0.255 174.161 174.600 -0.306 0.000 1.129 70 S CA -0.177 57.702 58.200 -0.536 0.000 0.931 70 S CB 1.452 63.752 63.200 -1.500 0.000 1.068 70 S HN 1.445 nan 8.310 nan 0.000 0.480 71 V N 0.756 120.540 119.914 -0.217 0.000 3.621 71 V HA 0.390 5.684 4.120 1.956 0.000 0.285 71 V C 0.417 176.410 176.094 -0.169 0.000 1.346 71 V CA 0.768 62.982 62.300 -0.143 0.000 1.104 71 V CB -0.311 31.470 31.823 -0.070 0.000 0.913 71 V HN 0.824 nan 8.190 nan 0.000 0.432 72 D N -0.754 119.497 120.400 -0.248 0.000 2.772 72 D HA 0.156 5.969 4.640 1.956 0.000 0.272 72 D C 0.108 176.281 176.300 -0.211 0.000 1.314 72 D CA -0.350 53.533 54.000 -0.196 0.000 0.835 72 D CB -0.565 40.137 40.800 -0.163 0.000 1.080 72 D HN 0.311 nan 8.370 nan 0.000 0.482 73 D N 0.121 120.372 120.400 -0.248 0.000 2.837 73 D HA -0.167 5.647 4.640 1.956 0.000 0.230 73 D C 1.229 177.388 176.300 -0.234 0.000 1.152 73 D CA 1.477 55.347 54.000 -0.216 0.000 0.736 73 D CB -1.440 39.351 40.800 -0.015 0.000 1.084 73 D HN 0.732 nan 8.370 nan 0.000 0.429 74 G N -0.257 108.186 108.800 -0.595 0.000 2.159 74 G HA2 -0.341 4.793 3.960 1.956 0.000 0.227 74 G HA3 -0.341 4.793 3.960 1.956 0.000 0.227 74 G C 0.709 175.465 174.900 -0.241 0.000 0.986 74 G CA 0.722 45.408 45.100 -0.690 0.000 0.651 74 G HN 0.424 nan 8.290 nan 0.000 0.523 75 E N 0.831 120.895 120.200 -0.226 0.000 2.112 75 E HA 0.184 5.707 4.350 1.956 0.000 0.190 75 E C 1.456 177.994 176.600 -0.103 0.000 0.979 75 E CA 2.013 58.371 56.400 -0.069 0.000 0.814 75 E CB 0.084 29.750 29.700 -0.057 0.000 0.762 75 E HN 0.974 nan 8.360 nan 0.000 0.460 76 T N -2.700 111.669 114.554 -0.308 0.000 2.916 76 T HA 0.605 6.128 4.350 1.956 0.000 0.305 76 T C -1.321 173.112 174.700 -0.446 0.000 1.119 76 T CA -0.924 61.050 62.100 -0.209 0.000 1.008 76 T CB 0.768 69.557 68.868 -0.132 0.000 1.129 76 T HN 0.101 nan 8.240 nan 0.000 0.480 77 W N 0.627 121.780 121.300 -0.245 0.000 3.032 77 W HA 0.611 6.445 4.660 1.956 0.000 0.335 77 W C -0.279 176.023 176.519 -0.362 0.000 1.154 77 W CA -0.732 56.418 57.345 -0.325 0.000 1.204 77 W CB 1.606 30.846 29.460 -0.366 0.000 1.416 77 W HN 0.602 nan 8.180 nan 0.000 0.521 78 E N 1.079 121.082 120.200 -0.328 0.000 2.248 78 E HA 0.613 6.136 4.350 1.956 0.000 0.272 78 E C -0.681 175.732 176.600 -0.312 0.000 1.008 78 E CA -0.505 55.643 56.400 -0.420 0.000 0.856 78 E CB 1.914 31.171 29.700 -0.739 0.000 1.120 78 E HN 0.226 nan 8.360 nan 0.000 0.397 79 T N 2.060 116.524 114.554 -0.150 0.000 2.861 79 T HA 0.428 5.952 4.350 1.956 0.000 0.287 79 T C -0.303 174.437 174.700 0.067 0.000 1.003 79 T CA -0.853 61.217 62.100 -0.050 0.000 0.977 79 T CB 1.667 70.485 68.868 -0.082 0.000 0.996 79 T HN 0.452 nan 8.240 nan 0.000 0.448 80 Q N 1.914 121.794 119.800 0.132 0.000 2.590 80 Q HA 0.534 6.048 4.340 1.956 0.000 0.295 80 Q C -1.810 174.244 176.000 0.091 0.000 0.973 80 Q CA -1.043 54.852 55.803 0.153 0.000 0.768 80 Q CB 1.361 30.256 28.738 0.261 0.000 1.479 80 Q HN 0.390 nan 8.270 nan 0.000 0.419 81 I N 1.920 122.516 120.570 0.044 0.000 2.315 81 I HA 0.306 5.650 4.170 1.956 0.000 0.291 81 I C 0.772 176.739 176.117 -0.251 0.000 1.006 81 I CA -0.109 61.165 61.300 -0.044 0.000 1.265 81 I CB 0.933 38.948 38.000 0.025 0.000 1.387 81 I HN 0.964 nan 8.210 nan 0.000 0.475 82 A N 7.649 130.144 122.820 -0.541 0.000 1.943 82 A HA 0.293 5.787 4.320 1.956 0.000 0.213 82 A C 0.843 178.012 177.584 -0.691 0.000 1.181 82 A CA 0.928 52.196 52.037 -1.282 0.000 0.653 82 A CB 0.215 18.104 19.000 -1.851 0.000 0.833 82 A HN 0.613 nan 8.150 nan 0.000 0.451 83 I N 0.336 120.673 120.570 -0.387 0.000 2.571 83 I HA 0.239 5.583 4.170 1.956 0.000 0.289 83 I C -0.968 175.078 176.117 -0.117 0.000 1.115 83 I CA -0.870 60.307 61.300 -0.205 0.000 1.045 83 I CB 2.284 40.172 38.000 -0.186 0.000 1.238 83 I HN 0.249 nan 8.210 nan 0.000 0.424 84 K N 5.410 125.762 120.400 -0.080 0.000 2.130 84 K HA 0.457 5.950 4.320 1.956 0.000 0.268 84 K C -0.284 176.294 176.600 -0.037 0.000 0.983 84 K CA -0.753 55.507 56.287 -0.045 0.000 0.893 84 K CB 1.269 33.724 32.500 -0.074 0.000 1.066 84 K HN 0.676 nan 8.250 nan 0.000 0.450 85 N N 0.905 119.607 118.700 0.004 0.000 2.294 85 N HA -0.100 5.813 4.740 1.956 0.000 0.248 85 N C 0.491 175.991 175.510 -0.017 0.000 1.300 85 N CA -0.183 52.866 53.050 -0.002 0.000 0.925 85 N CB 0.770 39.283 38.487 0.044 0.000 1.188 85 N HN 0.784 nan 8.380 nan 0.000 0.512 86 S N -0.581 115.108 115.700 -0.018 0.000 2.507 86 S HA -0.075 5.568 4.470 1.956 0.000 0.235 86 S C 0.766 175.359 174.600 -0.012 0.000 0.988 86 S CA 0.221 58.406 58.200 -0.025 0.000 0.944 86 S CB -0.430 62.754 63.200 -0.026 0.000 0.762 86 S HN 0.761 nan 8.310 nan 0.000 0.526 87 R N -0.299 120.207 120.500 0.011 0.000 3.758 87 R HA -0.211 5.302 4.340 1.956 0.000 0.299 87 R C 1.146 177.460 176.300 0.023 0.000 1.182 87 R CA 0.652 56.767 56.100 0.025 0.000 0.809 87 R CB -2.198 28.102 30.300 -0.001 0.000 1.249 87 R HN 0.626 nan 8.270 nan 0.000 0.497 88 A N -0.393 122.441 122.820 0.023 0.000 1.968 88 A HA 0.115 5.609 4.320 1.956 0.000 0.217 88 A C 1.044 178.646 177.584 0.030 0.000 1.169 88 A CA 1.465 53.515 52.037 0.021 0.000 0.638 88 A CB 0.101 19.114 19.000 0.021 0.000 0.812 88 A HN 0.578 nan 8.150 nan 0.000 0.446 89 S N -2.742 112.982 115.700 0.040 0.000 2.752 89 S HA 0.369 6.013 4.470 1.956 0.000 0.284 89 S C 0.724 175.351 174.600 0.044 0.000 1.189 89 S CA 0.427 58.650 58.200 0.040 0.000 0.835 89 S CB 0.611 63.838 63.200 0.044 0.000 1.192 89 S HN 0.770 nan 8.310 nan 0.000 0.506 90 S N -0.207 115.515 115.700 0.037 0.000 2.555 90 S HA -0.004 5.640 4.470 1.956 0.000 0.230 90 S C 1.316 175.946 174.600 0.050 0.000 0.978 90 S CA 0.780 58.999 58.200 0.032 0.000 0.934 90 S CB -0.833 62.376 63.200 0.016 0.000 0.766 90 S HN 1.722 nan 8.310 nan 0.000 0.533 91 V N -2.203 117.749 119.914 0.064 0.000 3.253 91 V HA 0.449 5.742 4.120 1.956 0.000 0.320 91 V C 0.139 176.285 176.094 0.087 0.000 1.442 91 V CA -0.647 61.701 62.300 0.079 0.000 1.097 91 V CB -0.333 31.545 31.823 0.091 0.000 1.008 91 V HN 0.245 nan 8.190 nan 0.000 0.463 92 S N 3.621 119.372 115.700 0.085 0.000 2.546 92 S HA 0.468 6.112 4.470 1.956 0.000 0.290 92 S C 0.211 174.867 174.600 0.093 0.000 1.290 92 S CA -0.025 58.228 58.200 0.088 0.000 1.069 92 S CB 0.037 63.279 63.200 0.069 0.000 0.846 92 S HN 0.927 nan 8.310 nan 0.000 0.495 93 R N 0.274 120.832 120.500 0.098 0.000 2.626 93 R HA 0.595 6.109 4.340 1.956 0.000 0.274 93 R C -1.527 174.804 176.300 0.051 0.000 1.031 93 R CA -1.035 55.111 56.100 0.078 0.000 0.898 93 R CB 0.654 30.992 30.300 0.064 0.000 1.222 93 R HN 0.357 nan 8.270 nan 0.000 0.455 94 V N 0.253 120.168 119.914 0.001 0.000 2.394 94 V HA 0.760 6.054 4.120 1.956 0.000 0.282 94 V C 0.453 176.512 176.094 -0.059 0.000 1.031 94 V CA -0.674 61.592 62.300 -0.056 0.000 0.881 94 V CB 0.924 32.692 31.823 -0.091 0.000 0.982 94 V HN 0.692 nan 8.190 nan 0.000 0.451 95 V N 0.245 120.113 119.914 -0.077 0.000 3.102 95 V HA 0.729 6.022 4.120 1.956 0.000 0.312 95 V C -0.279 175.730 176.094 -0.142 0.000 1.135 95 V CA -0.761 61.486 62.300 -0.089 0.000 1.022 95 V CB 1.705 33.493 31.823 -0.059 0.000 1.056 95 V HN 0.865 nan 8.190 nan 0.000 0.436 96 D N 0.665 120.989 120.400 -0.128 0.000 2.697 96 D HA -0.098 5.716 4.640 1.956 0.000 0.235 96 D C -2.447 173.774 176.300 -0.132 0.000 1.167 96 D CA 1.132 55.051 54.000 -0.134 0.000 0.656 96 D CB -1.196 39.492 40.800 -0.187 0.000 1.025 96 D HN 0.774 nan 8.370 nan 0.000 0.419 97 P HA 0.036 nan 4.420 nan 0.000 0.262 97 P C -0.265 177.018 177.300 -0.027 0.000 1.199 97 P CA 0.412 63.466 63.100 -0.077 0.000 0.763 97 P CB 0.741 32.404 31.700 -0.061 0.000 0.790 98 T N 3.083 117.626 114.554 -0.018 0.000 2.809 98 T HA 0.371 5.894 4.350 1.956 0.000 0.284 98 T C -0.036 174.833 174.700 0.281 0.000 0.992 98 T CA -0.487 61.672 62.100 0.098 0.000 0.957 98 T CB 1.035 69.911 68.868 0.014 0.000 0.942 98 T HN 0.035 nan 8.240 nan 0.000 0.439 99 V N 4.904 125.009 119.914 0.319 0.000 2.435 99 V HA 0.568 5.862 4.120 1.956 0.000 0.290 99 V C -0.161 176.129 176.094 0.327 0.000 1.030 99 V CA -0.808 61.697 62.300 0.341 0.000 0.881 99 V CB 1.412 33.385 31.823 0.251 0.000 0.983 99 V HN 0.803 nan 8.190 nan 0.000 0.445 100 I N 4.202 124.968 120.570 0.327 0.000 2.498 100 I HA 0.475 5.819 4.170 1.956 0.000 0.290 100 I C -0.723 175.547 176.117 0.254 0.000 1.032 100 I CA -0.886 60.531 61.300 0.194 0.000 1.073 100 I CB 2.338 40.345 38.000 0.011 0.000 1.251 100 I HN 0.271 nan 8.210 nan 0.000 0.426 101 V N 6.226 126.245 119.914 0.176 0.000 2.394 101 V HA 0.412 5.706 4.120 1.956 0.000 0.282 101 V C -0.104 176.074 176.094 0.141 0.000 1.031 101 V CA -0.521 61.877 62.300 0.164 0.000 0.881 101 V CB 1.551 33.443 31.823 0.116 0.000 0.982 101 V HN 0.620 nan 8.190 nan 0.000 0.451 102 K N 3.380 123.888 120.400 0.179 0.000 2.601 102 K HA 0.567 6.061 4.320 1.956 0.000 0.249 102 K C 0.574 177.233 176.600 0.098 0.000 0.966 102 K CA 0.367 56.730 56.287 0.127 0.000 0.827 102 K CB 1.493 34.071 32.500 0.130 0.000 1.178 102 K HN 0.931 nan 8.250 nan 0.000 0.437 103 G N 3.735 112.562 108.800 0.046 0.000 2.591 103 G HA2 -0.406 4.728 3.960 1.956 0.000 0.298 103 G HA3 -0.406 4.728 3.960 1.956 0.000 0.298 103 G C 0.210 175.108 174.900 -0.004 0.000 1.195 103 G CA 0.645 45.755 45.100 0.016 0.000 0.989 103 G HN 0.813 nan 8.290 nan 0.000 0.551 104 N N 1.339 120.021 118.700 -0.031 0.000 2.276 104 N HA 0.167 6.081 4.740 1.956 0.000 0.212 104 N C 0.271 175.714 175.510 -0.112 0.000 1.127 104 N CA 0.560 53.568 53.050 -0.070 0.000 0.834 104 N CB 0.286 38.720 38.487 -0.088 0.000 1.014 104 N HN 0.723 nan 8.380 nan 0.000 0.491 105 K N 0.472 120.821 120.400 -0.085 0.000 2.138 105 K HA 0.438 5.931 4.320 1.956 0.000 0.263 105 K C -0.727 175.785 176.600 -0.147 0.000 0.965 105 K CA -0.614 55.555 56.287 -0.197 0.000 0.868 105 K CB 2.025 34.359 32.500 -0.277 0.000 1.083 105 K HN 0.010 nan 8.250 nan 0.000 0.443 106 L N 3.805 124.884 121.223 -0.239 0.000 2.280 106 L HA 0.358 5.871 4.340 1.956 0.000 0.287 106 L C -1.091 175.744 176.870 -0.058 0.000 1.023 106 L CA -0.705 54.113 54.840 -0.036 0.000 0.819 106 L CB 0.479 42.541 42.059 0.005 0.000 1.212 106 L HN 0.513 nan 8.230 nan 0.000 0.420 107 Y N 3.098 123.520 120.300 0.204 0.000 2.353 107 Y HA 0.474 6.198 4.550 1.956 0.000 0.340 107 Y C -0.078 176.038 175.900 0.359 0.000 0.972 107 Y CA -0.764 57.506 58.100 0.284 0.000 1.157 107 Y CB 1.478 40.114 38.460 0.293 0.000 1.157 107 Y HN 0.157 nan 8.280 nan 0.000 0.495 108 V N 5.796 125.965 119.914 0.425 0.000 2.407 108 V HA 0.292 5.586 4.120 1.956 0.000 0.291 108 V C -0.765 175.410 176.094 0.135 0.000 1.018 108 V CA -0.795 61.677 62.300 0.287 0.000 0.842 108 V CB 1.578 33.530 31.823 0.215 0.000 0.996 108 V HN 0.517 nan 8.190 nan 0.000 0.426 109 L N 7.815 129.030 121.223 -0.013 0.000 2.272 109 L HA 0.826 6.340 4.340 1.956 0.000 0.289 109 L C -0.305 176.400 176.870 -0.275 0.000 1.032 109 L CA 0.043 54.727 54.840 -0.261 0.000 0.810 109 L CB 1.495 43.116 42.059 -0.729 0.000 1.205 109 L HN 0.596 nan 8.230 nan 0.000 0.422 110 V N 2.047 121.794 119.914 -0.279 0.000 2.925 110 V HA 0.919 6.213 4.120 1.956 0.000 0.311 110 V C 0.325 176.194 176.094 -0.376 0.000 1.104 110 V CA -0.385 61.745 62.300 -0.283 0.000 0.954 110 V CB 1.144 32.844 31.823 -0.205 0.000 1.022 110 V HN 0.857 nan 8.190 nan 0.000 0.427 111 G N 1.029 109.607 108.800 -0.369 0.000 2.483 111 G HA2 0.482 5.616 3.960 1.956 0.000 0.248 111 G HA3 0.482 5.616 3.960 1.956 0.000 0.248 111 G C -0.238 174.425 174.900 -0.395 0.000 1.248 111 G CA 0.060 44.900 45.100 -0.433 0.000 0.838 111 G HN 1.231 nan 8.290 nan 0.000 0.566 112 S N 0.434 115.757 115.700 -0.629 0.000 2.605 112 S HA 0.657 6.301 4.470 1.956 0.000 0.308 112 S C -1.412 172.840 174.600 -0.579 0.000 1.113 112 S CA -0.649 57.286 58.200 -0.441 0.000 1.049 112 S CB 0.461 63.426 63.200 -0.392 0.000 1.001 112 S HN 0.427 nan 8.310 nan 0.000 0.480 113 Y N 3.274 123.535 120.300 -0.064 0.000 2.485 113 Y HA 0.494 6.216 4.550 1.954 0.000 0.345 113 Y C 1.228 177.137 175.900 0.015 0.000 0.998 113 Y CA -0.936 57.173 58.100 0.014 0.000 1.059 113 Y CB 1.584 40.083 38.460 0.065 0.000 1.234 113 Y HN 0.570 nan 8.280 nan 0.000 0.461 114 N N 0.044 118.852 118.700 0.180 0.000 2.349 114 N HA -0.054 5.859 4.740 1.956 0.000 0.180 114 N C 0.978 176.552 175.510 0.106 0.000 1.024 114 N CA 1.435 54.547 53.050 0.104 0.000 0.869 114 N CB 0.188 38.711 38.487 0.060 0.000 1.022 114 N HN 0.630 nan 8.380 nan 0.000 0.433 115 S N -1.355 114.419 115.700 0.123 0.000 2.615 115 S HA 0.093 5.737 4.470 1.956 0.000 0.277 115 S C 0.288 174.942 174.600 0.090 0.000 1.068 115 S CA -0.485 57.769 58.200 0.090 0.000 1.315 115 S CB -0.345 62.892 63.200 0.062 0.000 1.193 115 S HN 0.162 nan 8.310 nan 0.000 0.656 116 S N 1.547 117.318 115.700 0.119 0.000 2.560 116 S HA 0.456 6.100 4.470 1.956 0.000 0.284 116 S C 0.446 175.105 174.600 0.099 0.000 1.327 116 S CA -0.436 57.816 58.200 0.086 0.000 1.055 116 S CB 0.922 64.181 63.200 0.098 0.000 0.868 116 S HN 0.292 nan 8.310 nan 0.000 0.506 117 R N 1.077 121.632 120.500 0.091 0.000 2.393 117 R HA 0.260 5.774 4.340 1.956 0.000 0.244 117 R C 0.232 176.651 176.300 0.198 0.000 0.920 117 R CA 0.193 56.381 56.100 0.146 0.000 1.076 117 R CB 0.243 30.609 30.300 0.111 0.000 1.119 117 R HN 0.848 nan 8.270 nan 0.000 0.524 118 S N -1.655 114.151 115.700 0.177 0.000 2.621 118 S HA 0.328 5.972 4.470 1.956 0.000 0.302 118 S C -0.653 174.097 174.600 0.250 0.000 1.093 118 S CA -0.883 57.447 58.200 0.217 0.000 1.017 118 S CB 1.266 64.575 63.200 0.181 0.000 1.077 118 S HN 0.112 nan 8.310 nan 0.000 0.517 119 Y N 3.519 123.840 120.300 0.034 0.000 2.610 119 Y HA 0.076 5.802 4.550 1.959 0.000 0.332 119 Y C 1.657 177.466 175.900 -0.152 0.000 1.201 119 Y CA -0.764 57.297 58.100 -0.064 0.000 1.465 119 Y CB 0.405 38.820 38.460 -0.075 0.000 1.283 119 Y HN 0.918 nan 8.280 nan 0.000 0.563 120 W N 3.809 124.468 121.300 -1.067 0.000 2.292 120 W HA -0.307 5.524 4.660 1.952 0.000 0.304 120 W C 1.348 177.403 176.519 -0.774 0.000 1.228 120 W CA 2.469 59.068 57.345 -1.243 0.000 1.241 120 W CB -2.053 26.835 29.460 -0.953 0.000 1.142 120 W HN 0.602 nan 8.180 nan 0.000 0.520 121 T N -1.038 112.747 114.554 -1.282 0.000 3.007 121 T HA -0.062 5.462 4.350 1.956 0.000 0.270 121 T C 1.641 176.111 174.700 -0.384 0.000 1.107 121 T CA 1.455 62.973 62.100 -0.969 0.000 1.118 121 T CB -0.673 67.675 68.868 -0.867 0.000 0.889 121 T HN 0.159 nan 8.240 nan 0.000 0.506 122 S N 0.157 115.755 115.700 -0.169 0.000 2.528 122 S HA 0.111 5.755 4.470 1.956 0.000 0.219 122 S C 0.151 174.813 174.600 0.103 0.000 0.985 122 S CA -0.355 57.848 58.200 0.005 0.000 0.914 122 S CB -0.301 62.949 63.200 0.083 0.000 0.776 122 S HN 0.607 nan 8.310 nan 0.000 0.526 123 H N 1.143 120.159 119.070 -0.090 0.000 2.964 123 H HA 0.295 6.023 4.556 1.954 0.000 0.328 123 H C 1.465 176.771 175.328 -0.038 0.000 1.030 123 H CA -0.077 55.950 56.048 -0.034 0.000 1.445 123 H CB 0.319 30.086 29.762 0.008 0.000 1.449 123 H HN 0.214 nan 8.280 nan 0.000 0.581 124 G N 2.008 110.851 108.800 0.071 0.000 2.777 124 G HA2 0.008 5.142 3.960 1.956 0.000 0.211 124 G HA3 0.008 5.142 3.960 1.956 0.000 0.211 124 G C -0.142 174.784 174.900 0.042 0.000 1.149 124 G CA 0.514 45.634 45.100 0.032 0.000 0.785 124 G HN 0.733 nan 8.290 nan 0.000 0.536 125 D N -2.551 117.892 120.400 0.072 0.000 2.752 125 D HA 0.550 6.364 4.640 1.956 0.000 0.313 125 D C 0.111 176.497 176.300 0.143 0.000 1.225 125 D CA -0.235 53.815 54.000 0.083 0.000 0.976 125 D CB 0.888 41.725 40.800 0.062 0.000 1.443 125 D HN -0.047 nan 8.370 nan 0.000 0.515 126 A N -0.625 122.290 122.820 0.159 0.000 2.574 126 A HA 0.252 5.746 4.320 1.956 0.000 0.283 126 A C 1.200 178.950 177.584 0.277 0.000 1.270 126 A CA -0.411 51.772 52.037 0.242 0.000 0.945 126 A CB -0.421 18.732 19.000 0.256 0.000 1.127 126 A HN 0.420 nan 8.150 nan 0.000 0.522 127 R N -0.448 120.168 120.500 0.194 0.000 2.189 127 R HA -0.060 5.454 4.340 1.956 0.000 0.218 127 R C 0.687 177.083 176.300 0.160 0.000 1.074 127 R CA 1.290 57.480 56.100 0.150 0.000 0.991 127 R CB 0.027 30.382 30.300 0.092 0.000 0.883 127 R HN 0.423 nan 8.270 nan 0.000 0.457 128 D N -0.956 119.584 120.400 0.233 0.000 2.349 128 D HA -0.022 5.792 4.640 1.956 0.000 0.214 128 D C -0.626 175.817 176.300 0.238 0.000 1.063 128 D CA -0.069 54.083 54.000 0.253 0.000 0.847 128 D CB 0.319 41.312 40.800 0.321 0.000 0.933 128 D HN 0.095 nan 8.370 nan 0.000 0.513 129 W N 0.725 121.996 121.300 -0.049 0.000 2.606 129 W HA 0.531 6.367 4.660 1.960 0.000 0.332 129 W C -0.923 175.407 176.519 -0.314 0.000 1.052 129 W CA -0.627 56.501 57.345 -0.361 0.000 1.223 129 W CB 1.175 30.494 29.460 -0.235 0.000 1.383 129 W HN -0.304 nan 8.180 nan 0.000 0.524 130 D N 3.404 123.017 120.400 -1.311 0.000 2.626 130 D HA 0.406 6.220 4.640 1.956 0.000 0.278 130 D C -1.955 173.311 176.300 -1.723 0.000 1.211 130 D CA -0.659 52.460 54.000 -1.468 0.000 0.903 130 D CB 2.271 42.639 40.800 -0.720 0.000 1.408 130 D HN 0.333 nan 8.370 nan 0.000 0.454 131 I N 1.798 121.584 120.570 -1.308 0.000 2.500 131 I HA 0.439 5.783 4.170 1.956 0.000 0.286 131 I C -1.653 174.113 176.117 -0.584 0.000 1.063 131 I CA -0.346 60.355 61.300 -0.997 0.000 1.062 131 I CB 0.996 38.291 38.000 -1.174 0.000 1.223 131 I HN 0.309 nan 8.210 nan 0.000 0.435 132 L N 7.034 127.987 121.223 -0.450 0.000 2.354 132 L HA 0.670 6.184 4.340 1.956 0.000 0.269 132 L C -1.239 175.533 176.870 -0.164 0.000 1.005 132 L CA -1.059 53.626 54.840 -0.258 0.000 0.819 132 L CB 2.004 43.930 42.059 -0.222 0.000 1.311 132 L HN 0.475 nan 8.230 nan 0.000 0.423 133 L N 1.998 123.201 121.223 -0.034 0.000 2.362 133 L HA 0.898 6.412 4.340 1.956 0.000 0.275 133 L C -0.610 176.335 176.870 0.126 0.000 0.998 133 L CA -0.078 54.810 54.840 0.081 0.000 0.820 133 L CB 1.689 43.873 42.059 0.208 0.000 1.270 133 L HN 0.751 nan 8.230 nan 0.000 0.415 134 A N 4.398 127.315 122.820 0.161 0.000 2.374 134 A HA 0.859 6.353 4.320 1.956 0.000 0.317 134 A C -1.512 176.223 177.584 0.250 0.000 1.094 134 A CA -0.580 51.575 52.037 0.198 0.000 0.765 134 A CB 1.801 20.914 19.000 0.189 0.000 1.268 134 A HN 0.467 nan 8.150 nan 0.000 0.438 135 V N 1.168 121.178 119.914 0.160 0.000 2.448 135 V HA 0.683 5.977 4.120 1.956 0.000 0.295 135 V C 0.643 176.640 176.094 -0.161 0.000 1.025 135 V CA -0.204 62.052 62.300 -0.073 0.000 0.859 135 V CB 1.782 33.475 31.823 -0.217 0.000 0.988 135 V HN 1.184 nan 8.190 nan 0.000 0.431 136 G N 2.684 111.187 108.800 -0.496 0.000 2.370 136 G HA2 0.564 5.698 3.960 1.956 0.000 0.317 136 G HA3 0.564 5.698 3.960 1.956 0.000 0.317 136 G C -0.628 173.843 174.900 -0.714 0.000 1.162 136 G CA -0.325 44.075 45.100 -1.166 0.000 0.922 136 G HN 0.739 nan 8.290 nan 0.000 0.454 137 E N 2.511 122.375 120.200 -0.560 0.000 2.115 137 E HA 0.391 5.914 4.350 1.956 0.000 0.282 137 E C -0.608 175.770 176.600 -0.369 0.000 0.987 137 E CA -0.537 55.639 56.400 -0.373 0.000 0.797 137 E CB 1.269 30.816 29.700 -0.254 0.000 1.086 137 E HN 0.185 nan 8.360 nan 0.000 0.397 138 V N 4.998 124.727 119.914 -0.308 0.000 2.383 138 V HA 0.300 5.594 4.120 1.956 0.000 0.275 138 V C 0.287 176.261 176.094 -0.199 0.000 1.036 138 V CA -0.407 61.723 62.300 -0.282 0.000 0.889 138 V CB 1.082 32.760 31.823 -0.241 0.000 0.985 138 V HN 0.835 nan 8.190 nan 0.000 0.459 139 T N 2.562 117.004 114.554 -0.187 0.000 2.924 139 T HA 0.726 6.250 4.350 1.956 0.000 0.291 139 T C -0.758 173.874 174.700 -0.114 0.000 1.045 139 T CA -1.088 60.934 62.100 -0.129 0.000 1.015 139 T CB 2.299 71.103 68.868 -0.106 0.000 1.103 139 T HN 0.526 nan 8.240 nan 0.000 0.496 140 K N 0.682 121.033 120.400 -0.081 0.000 2.375 140 K HA 0.723 6.217 4.320 1.956 0.000 0.249 140 K C -0.838 175.735 176.600 -0.045 0.000 0.942 140 K CA -0.898 55.353 56.287 -0.061 0.000 0.806 140 K CB 2.289 34.756 32.500 -0.054 0.000 1.227 140 K HN 0.659 nan 8.250 nan 0.000 0.430 141 S N -0.075 115.605 115.700 -0.033 0.000 2.542 141 S HA 0.327 5.971 4.470 1.956 0.000 0.293 141 S C 0.202 174.789 174.600 -0.021 0.000 1.089 141 S CA -0.557 57.627 58.200 -0.026 0.000 0.961 141 S CB 1.333 64.520 63.200 -0.021 0.000 1.062 141 S HN 0.682 nan 8.310 nan 0.000 0.483 142 T N 0.836 115.378 114.554 -0.020 0.000 3.134 142 T HA 0.523 6.046 4.350 1.956 0.000 0.260 142 T C 0.606 175.298 174.700 -0.014 0.000 1.027 142 T CA 0.140 62.230 62.100 -0.018 0.000 0.913 142 T CB -0.154 68.704 68.868 -0.018 0.000 1.046 142 T HN 0.872 nan 8.240 nan 0.000 0.553 143 A N 0.733 123.545 122.820 -0.013 0.000 2.546 143 A HA 0.523 6.017 4.320 1.956 0.000 0.243 143 A C 1.690 179.268 177.584 -0.010 0.000 1.063 143 A CA 0.357 52.387 52.037 -0.011 0.000 0.757 143 A CB -1.083 17.911 19.000 -0.010 0.000 0.991 143 A HN 1.595 nan 8.150 nan 0.000 0.503 144 G N 1.055 109.850 108.800 -0.009 0.000 2.143 144 G HA2 0.163 5.297 3.960 1.956 0.000 0.248 144 G HA3 0.163 5.297 3.960 1.956 0.000 0.248 144 G C 1.599 176.494 174.900 -0.010 0.000 0.991 144 G CA 0.916 46.010 45.100 -0.009 0.000 0.689 144 G HN 2.841 nan 8.290 nan 0.000 0.522 145 G N -0.878 107.915 108.800 -0.011 0.000 2.153 145 G HA2 -0.111 5.023 3.960 1.956 0.000 0.252 145 G HA3 -0.111 5.023 3.960 1.956 0.000 0.252 145 G C 0.257 175.149 174.900 -0.014 0.000 0.994 145 G CA 1.662 46.755 45.100 -0.012 0.000 0.698 145 G HN 1.920 nan 8.290 nan 0.000 0.521 146 K N -0.984 119.407 120.400 -0.014 0.000 2.444 146 K HA 0.817 6.311 4.320 1.956 0.000 0.252 146 K C -0.667 175.922 176.600 -0.018 0.000 0.993 146 K CA -1.479 54.798 56.287 -0.017 0.000 0.847 146 K CB 1.943 34.433 32.500 -0.017 0.000 1.340 146 K HN -0.061 nan 8.250 nan 0.000 0.446 147 I N 2.631 123.188 120.570 -0.022 0.000 2.315 147 I HA 0.198 5.541 4.170 1.956 0.000 0.291 147 I C -0.005 176.102 176.117 -0.016 0.000 1.006 147 I CA -0.028 61.258 61.300 -0.023 0.000 1.265 147 I CB 0.814 38.796 38.000 -0.030 0.000 1.387 147 I HN 0.864 nan 8.210 nan 0.000 0.475 148 T N 3.108 117.658 114.554 -0.008 0.000 2.876 148 T HA 0.896 6.420 4.350 1.956 0.000 0.289 148 T C -0.408 174.298 174.700 0.011 0.000 1.014 148 T CA -0.760 61.348 62.100 0.013 0.000 0.986 148 T CB 2.365 71.243 68.868 0.016 0.000 1.021 148 T HN 0.642 nan 8.240 nan 0.000 0.458 149 A N 2.029 124.878 122.820 0.049 0.000 2.313 149 A HA 1.000 6.493 4.320 1.956 0.000 0.323 149 A C -0.003 177.550 177.584 -0.053 0.000 1.133 149 A CA -0.786 51.234 52.037 -0.029 0.000 0.847 149 A CB 1.284 20.245 19.000 -0.066 0.000 1.308 149 A HN 1.741 nan 8.150 nan 0.000 0.475 150 S N -0.778 114.789 115.700 -0.222 0.000 2.550 150 S HA 0.739 6.383 4.470 1.956 0.000 0.270 150 S C -1.154 173.209 174.600 -0.394 0.000 1.145 150 S CA -0.528 57.517 58.200 -0.258 0.000 0.852 150 S CB 0.950 64.107 63.200 -0.072 0.000 1.119 150 S HN 0.669 nan 8.310 nan 0.000 0.465 151 I N 1.233 121.562 120.570 -0.401 0.000 2.468 151 I HA 0.461 5.805 4.170 1.956 0.000 0.285 151 I C -0.821 175.082 176.117 -0.357 0.000 1.039 151 I CA -0.691 60.331 61.300 -0.464 0.000 1.074 151 I CB 2.099 39.771 38.000 -0.546 0.000 1.228 151 I HN 0.601 nan 8.210 nan 0.000 0.436 152 K N 6.380 126.554 120.400 -0.376 0.000 2.281 152 K HA 0.320 5.814 4.320 1.956 0.000 0.272 152 K C -1.567 174.835 176.600 -0.330 0.000 1.048 152 K CA -0.184 55.969 56.287 -0.224 0.000 0.898 152 K CB 0.471 32.887 32.500 -0.140 0.000 1.128 152 K HN 0.339 nan 8.250 nan 0.000 0.460 153 W N 3.237 124.525 121.300 -0.020 0.000 2.311 153 W HA 0.387 6.220 4.660 1.956 0.000 0.310 153 W C 1.072 177.581 176.519 -0.017 0.000 1.274 153 W CA -0.348 56.987 57.345 -0.017 0.000 1.215 153 W CB 1.247 30.709 29.460 0.004 0.000 1.227 153 W HN 0.751 nan 8.180 nan 0.000 0.523 154 G N 1.435 110.344 108.800 0.181 0.000 2.547 154 G HA2 0.381 5.515 3.960 1.956 0.000 0.291 154 G HA3 0.381 5.515 3.960 1.956 0.000 0.291 154 G C -0.481 174.493 174.900 0.123 0.000 1.211 154 G CA -0.833 44.331 45.100 0.106 0.000 0.950 154 G HN 0.380 nan 8.290 nan 0.000 0.504 155 S N 1.254 117.000 115.700 0.076 0.000 2.549 155 S HA 0.291 5.934 4.470 1.956 0.000 0.283 155 S C -2.049 172.588 174.600 0.061 0.000 1.320 155 S CA -0.468 57.767 58.200 0.057 0.000 1.058 155 S CB 0.978 64.199 63.200 0.034 0.000 0.882 155 S HN 0.402 nan 8.310 nan 0.000 0.498 156 P HA 0.356 nan 4.420 nan 0.000 0.275 156 P C -1.163 176.150 177.300 0.020 0.000 1.228 156 P CA -0.479 62.639 63.100 0.031 0.000 0.786 156 P CB 0.505 32.195 31.700 -0.017 0.000 0.927 157 V N 1.433 121.370 119.914 0.040 0.000 2.555 157 V HA 0.345 5.639 4.120 1.956 0.000 0.302 157 V C 0.313 176.412 176.094 0.009 0.000 1.038 157 V CA -0.639 61.688 62.300 0.045 0.000 0.887 157 V CB 1.787 33.679 31.823 0.114 0.000 0.991 157 V HN 0.618 nan 8.190 nan 0.000 0.434 158 S N 4.300 119.979 115.700 -0.035 0.000 2.528 158 S HA 0.359 6.003 4.470 1.956 0.000 0.277 158 S C 0.476 175.073 174.600 -0.006 0.000 1.297 158 S CA -0.437 57.704 58.200 -0.097 0.000 1.052 158 S CB 0.247 63.357 63.200 -0.151 0.000 0.917 158 S HN 0.602 nan 8.310 nan 0.000 0.492 159 L N 4.960 126.182 121.223 -0.000 0.000 2.741 159 L HA 0.275 5.789 4.340 1.956 0.000 0.237 159 L C 2.101 179.085 176.870 0.190 0.000 1.178 159 L CA -0.104 54.875 54.840 0.231 0.000 0.973 159 L CB -0.296 41.949 42.059 0.310 0.000 1.255 159 L HN 0.729 nan 8.230 nan 0.000 0.498 160 K N 1.700 122.092 120.400 -0.014 0.000 2.209 160 K HA -0.194 5.299 4.320 1.956 0.000 0.204 160 K C 1.885 178.571 176.600 0.144 0.000 1.048 160 K CA 1.555 57.878 56.287 0.060 0.000 0.940 160 K CB 0.204 32.653 32.500 -0.086 0.000 0.729 160 K HN 0.545 nan 8.250 nan 0.000 0.451 161 E N -0.489 119.656 120.200 -0.091 0.000 2.333 161 E HA -0.182 5.342 4.350 1.956 0.000 0.198 161 E C 0.769 177.263 176.600 -0.178 0.000 1.007 161 E CA 0.935 57.207 56.400 -0.214 0.000 0.845 161 E CB -0.251 29.178 29.700 -0.451 0.000 0.766 161 E HN 0.380 nan 8.360 nan 0.000 0.507 162 F N 0.037 120.212 119.950 0.375 0.000 2.693 162 F HA 0.242 5.942 4.527 1.954 0.000 0.303 162 F C 0.289 176.443 175.800 0.591 0.000 1.097 162 F CA -0.753 57.520 58.000 0.455 0.000 1.330 162 F CB 0.341 39.669 39.000 0.546 0.000 1.067 162 F HN -0.048 nan 8.300 nan 0.000 0.565 163 F N 5.091 125.304 119.950 0.437 0.000 2.371 163 F HA 0.446 6.166 4.527 1.988 0.000 0.363 163 F C -2.126 173.762 175.800 0.147 0.000 1.122 163 F CA -4.277 53.910 58.000 0.311 0.000 1.129 163 F CB 0.287 39.543 39.000 0.428 0.000 1.173 163 F HN -0.191 nan 8.300 nan 0.000 0.489 164 P HA 0.232 nan 4.420 nan 0.000 0.275 164 P C -0.141 176.890 177.300 -0.449 0.000 1.228 164 P CA -0.232 62.729 63.100 -0.232 0.000 0.786 164 P CB 1.395 32.979 31.700 -0.193 0.000 0.927 165 A N 2.509 125.186 122.820 -0.239 0.000 2.015 165 A HA -0.070 5.424 4.320 1.956 0.000 0.219 165 A C 0.824 178.268 177.584 -0.233 0.000 1.163 165 A CA 1.181 53.098 52.037 -0.199 0.000 0.646 165 A CB -0.384 18.580 19.000 -0.060 0.000 0.806 165 A HN 0.698 nan 8.150 nan 0.000 0.448 166 E N -1.442 118.606 120.200 -0.254 0.000 2.317 166 E HA 0.652 6.176 4.350 1.956 0.000 0.270 166 E C -1.418 175.030 176.600 -0.254 0.000 0.885 166 E CA -0.438 55.785 56.400 -0.294 0.000 0.760 166 E CB 1.900 31.419 29.700 -0.301 0.000 1.227 166 E HN 0.274 nan 8.360 nan 0.000 0.434 167 M N 1.943 121.404 119.600 -0.231 0.000 2.165 167 M HA 0.195 5.848 4.480 1.956 0.000 0.283 167 M C -1.051 175.151 176.300 -0.163 0.000 0.978 167 M CA -0.470 54.724 55.300 -0.175 0.000 0.948 167 M CB 1.833 34.347 32.600 -0.144 0.000 1.599 167 M HN 0.444 nan 8.290 nan 0.000 0.450 168 E N 1.823 121.944 120.200 -0.131 0.000 2.238 168 E HA -0.222 5.302 4.350 1.956 0.000 0.219 168 E C 0.954 177.479 176.600 -0.125 0.000 1.275 168 E CA 1.563 57.893 56.400 -0.117 0.000 0.714 168 E CB -1.543 28.080 29.700 -0.128 0.000 1.154 168 E HN 1.153 nan 8.360 nan 0.000 0.363 169 G N -1.904 106.810 108.800 -0.143 0.000 2.268 169 G HA2 -0.380 4.753 3.960 1.956 0.000 0.240 169 G HA3 -0.380 4.753 3.960 1.956 0.000 0.240 169 G C 0.471 175.264 174.900 -0.179 0.000 1.010 169 G CA 0.335 45.350 45.100 -0.141 0.000 0.618 169 G HN 0.323 nan 8.290 nan 0.000 0.516 170 M N 0.285 119.785 119.600 -0.166 0.000 2.267 170 M HA 0.593 6.247 4.480 1.956 0.000 0.303 170 M C 0.107 176.259 176.300 -0.248 0.000 1.164 170 M CA -0.445 54.791 55.300 -0.107 0.000 1.060 170 M CB 0.684 33.261 32.600 -0.038 0.000 1.455 170 M HN 0.212 nan 8.290 nan 0.000 0.483 171 H N -0.161 118.887 119.070 -0.036 0.000 2.504 171 H HA 0.307 4.845 4.556 -0.031 0.000 0.322 171 H C -0.185 175.115 175.328 -0.046 0.000 1.055 171 H CA -0.449 55.567 56.048 -0.054 0.000 1.231 171 H CB 0.890 30.627 29.762 -0.041 0.000 1.417 171 H HN 0.581 nan 8.280 nan 0.000 0.472 172 T N -0.323 114.200 114.554 -0.052 0.000 2.868 172 T HA 0.068 5.592 4.350 1.956 0.000 0.292 172 T C 0.863 175.571 174.700 0.013 0.000 1.028 172 T CA -0.437 61.606 62.100 -0.094 0.000 1.059 172 T CB 1.516 70.045 68.868 -0.564 0.000 0.991 172 T HN 0.633 nan 8.240 nan 0.000 0.531 173 N N 0.553 119.316 118.700 0.106 0.000 2.909 173 N HA 0.170 6.083 4.740 1.956 0.000 0.243 173 N C -0.236 175.263 175.510 -0.017 0.000 1.018 173 N CA 0.179 53.273 53.050 0.074 0.000 1.068 173 N CB 0.839 39.336 38.487 0.017 0.000 1.651 173 N HN 0.800 nan 8.380 nan 0.000 0.509 174 Q N -1.170 118.547 119.800 -0.140 0.000 2.553 174 Q HA 0.438 5.951 4.340 1.956 0.000 0.293 174 Q C -1.673 174.112 176.000 -0.357 0.000 1.038 174 Q CA -0.969 54.319 55.803 -0.858 0.000 0.777 174 Q CB 2.859 31.024 28.738 -0.954 0.000 1.487 174 Q HN 0.270 nan 8.270 nan 0.000 0.426 175 F N -0.846 118.612 119.950 -0.820 0.000 2.631 175 F HA 0.822 6.523 4.527 1.957 0.000 0.308 175 F C -2.230 173.369 175.800 -0.335 0.000 1.097 175 F CA -0.942 56.825 58.000 -0.389 0.000 0.952 175 F CB 1.271 40.056 39.000 -0.359 0.000 1.307 175 F HN 0.402 nan 8.300 nan 0.000 0.450 176 L N 1.987 122.915 121.223 -0.491 0.000 2.359 176 L HA 0.807 6.320 4.340 1.956 0.000 0.256 176 L C 0.495 177.169 176.870 -0.327 0.000 1.026 176 L CA -1.266 53.218 54.840 -0.593 0.000 0.828 176 L CB 1.962 43.557 42.059 -0.773 0.000 1.406 176 L HN 1.026 nan 8.230 nan 0.000 0.413 177 G N -0.618 107.977 108.800 -0.341 0.000 2.684 177 G HA2 0.338 5.471 3.960 1.956 0.000 0.255 177 G HA3 0.338 5.471 3.960 1.956 0.000 0.255 177 G C 0.831 175.681 174.900 -0.083 0.000 1.219 177 G CA 0.185 45.172 45.100 -0.189 0.000 0.901 177 G HN 0.858 nan 8.290 nan 0.000 0.548 178 G N -1.305 107.514 108.800 0.031 0.000 2.880 178 G HA2 0.528 5.662 3.960 1.956 0.000 0.209 178 G HA3 0.528 5.662 3.960 1.956 0.000 0.209 178 G C 0.830 175.738 174.900 0.013 0.000 1.157 178 G CA 1.265 46.400 45.100 0.059 0.000 0.779 178 G HN 2.124 nan 8.290 nan 0.000 0.539 179 A N -2.495 120.322 122.820 -0.006 0.000 2.974 179 A HA 0.461 5.955 4.320 1.956 0.000 0.664 179 A C 1.456 179.060 177.584 0.033 0.000 0.453 179 A CA 0.559 52.584 52.037 -0.021 0.000 0.176 179 A CB -1.152 17.797 19.000 -0.085 0.000 3.841 179 A HN 2.367 nan 8.150 nan 0.000 0.538 180 G N -1.988 106.830 108.800 0.031 0.000 2.574 180 G HA2 0.182 5.316 3.960 1.956 0.000 0.286 180 G HA3 0.182 5.316 3.960 1.956 0.000 0.286 180 G C 0.406 175.387 174.900 0.134 0.000 1.212 180 G CA 0.939 46.083 45.100 0.074 0.000 0.979 180 G HN 2.375 nan 8.290 nan 0.000 0.557 181 V N 1.022 121.028 119.914 0.155 0.000 2.409 181 V HA 0.758 6.052 4.120 1.956 0.000 0.291 181 V C 0.885 177.094 176.094 0.191 0.000 1.020 181 V CA 0.250 62.657 62.300 0.179 0.000 0.848 181 V CB 0.637 32.558 31.823 0.163 0.000 0.990 181 V HN 1.762 nan 8.190 nan 0.000 0.430 182 A N 5.649 128.591 122.820 0.203 0.000 2.806 182 A HA 1.013 6.507 4.320 1.956 0.000 0.254 182 A C -0.293 177.336 177.584 0.075 0.000 1.437 182 A CA -0.616 51.516 52.037 0.159 0.000 0.903 182 A CB 1.076 20.194 19.000 0.196 0.000 1.609 182 A HN 1.072 nan 8.150 nan 0.000 0.505 183 I N -3.273 117.300 120.570 0.004 0.000 3.074 183 I HA 0.725 6.069 4.170 1.956 0.000 0.310 183 I C -1.293 174.782 176.117 -0.070 0.000 1.153 183 I CA -1.136 60.159 61.300 -0.008 0.000 0.993 183 I CB 2.049 40.059 38.000 0.018 0.000 1.237 183 I HN 0.249 nan 8.210 nan 0.000 0.443 184 V N 3.414 123.298 119.914 -0.050 0.000 2.407 184 V HA 0.649 5.943 4.120 1.956 0.000 0.278 184 V C 0.875 176.934 176.094 -0.058 0.000 1.037 184 V CA -0.272 61.981 62.300 -0.077 0.000 0.900 184 V CB 0.980 32.767 31.823 -0.059 0.000 0.983 184 V HN 0.932 nan 8.190 nan 0.000 0.459 185 A N 3.606 126.382 122.820 -0.074 0.000 2.313 185 A HA 0.400 5.894 4.320 1.956 0.000 0.261 185 A C 1.712 179.259 177.584 -0.062 0.000 1.090 185 A CA 0.539 52.538 52.037 -0.065 0.000 0.807 185 A CB 0.433 19.381 19.000 -0.086 0.000 1.055 185 A HN 0.911 nan 8.150 nan 0.000 0.492 186 S N 0.472 116.138 115.700 -0.056 0.000 2.392 186 S HA -0.229 5.414 4.470 1.956 0.000 0.232 186 S C 1.543 176.109 174.600 -0.057 0.000 1.041 186 S CA 2.170 60.339 58.200 -0.053 0.000 1.026 186 S CB -0.667 62.499 63.200 -0.056 0.000 0.845 186 S HN 0.952 nan 8.310 nan 0.000 0.465 187 N N 0.160 118.819 118.700 -0.068 0.000 2.449 187 N HA 0.205 6.118 4.740 1.956 0.000 0.191 187 N C 1.152 176.618 175.510 -0.073 0.000 1.161 187 N CA 1.141 54.150 53.050 -0.069 0.000 0.863 187 N CB -0.486 37.956 38.487 -0.075 0.000 0.980 187 N HN 0.523 nan 8.380 nan 0.000 0.458 188 G N -0.437 108.316 108.800 -0.078 0.000 2.268 188 G HA2 -0.302 4.831 3.960 1.956 0.000 0.240 188 G HA3 -0.302 4.831 3.960 1.956 0.000 0.240 188 G C -0.179 174.646 174.900 -0.125 0.000 1.010 188 G CA -0.083 44.963 45.100 -0.089 0.000 0.618 188 G HN 0.493 nan 8.290 nan 0.000 0.516 189 N N 1.101 119.725 118.700 -0.126 0.000 2.412 189 N HA 0.345 6.259 4.740 1.956 0.000 0.254 189 N C 0.752 176.149 175.510 -0.189 0.000 1.232 189 N CA 0.291 53.249 53.050 -0.153 0.000 0.880 189 N CB 0.371 38.791 38.487 -0.113 0.000 1.076 189 N HN 0.447 nan 8.380 nan 0.000 0.458 190 L N 1.641 122.691 121.223 -0.290 0.000 2.331 190 L HA 0.339 5.853 4.340 1.956 0.000 0.278 190 L C -0.195 176.576 176.870 -0.165 0.000 1.106 190 L CA -0.574 54.078 54.840 -0.313 0.000 0.824 190 L CB 0.634 42.399 42.059 -0.491 0.000 1.142 190 L HN 0.110 nan 8.230 nan 0.000 0.443 191 V N 3.925 123.761 119.914 -0.131 0.000 2.482 191 V HA 0.330 5.624 4.120 1.956 0.000 0.295 191 V C -0.916 175.196 176.094 0.029 0.000 1.026 191 V CA -0.579 61.737 62.300 0.027 0.000 0.856 191 V CB 1.428 33.261 31.823 0.017 0.000 1.001 191 V HN 0.444 nan 8.190 nan 0.000 0.424 192 Y N 6.246 126.736 120.300 0.317 0.000 2.331 192 Y HA 0.493 6.217 4.550 1.956 0.000 0.338 192 Y C -2.130 173.951 175.900 0.302 0.000 0.976 192 Y CA -2.659 55.616 58.100 0.292 0.000 1.137 192 Y CB 2.507 41.155 38.460 0.313 0.000 1.172 192 Y HN 0.432 nan 8.280 nan 0.000 0.478 193 P HA 0.156 nan 4.420 nan 0.000 0.280 193 P C -0.979 176.535 177.300 0.356 0.000 1.244 193 P CA -0.177 63.153 63.100 0.382 0.000 0.784 193 P CB 1.493 33.388 31.700 0.325 0.000 0.913 194 V N 1.005 121.129 119.914 0.350 0.000 3.001 194 V HA 0.637 5.931 4.120 1.956 0.000 0.314 194 V C -0.544 175.695 176.094 0.242 0.000 1.099 194 V CA -1.137 61.328 62.300 0.275 0.000 0.989 194 V CB 1.825 33.835 31.823 0.313 0.000 1.040 194 V HN 0.569 nan 8.190 nan 0.000 0.434 195 Q N 1.730 121.643 119.800 0.190 0.000 2.293 195 Q HA 0.846 6.360 4.340 1.956 0.000 0.261 195 Q C -1.294 174.835 176.000 0.214 0.000 0.960 195 Q CA -0.814 55.106 55.803 0.195 0.000 0.882 195 Q CB 2.167 31.084 28.738 0.299 0.000 1.275 195 Q HN 0.628 nan 8.270 nan 0.000 0.445 196 V N 1.672 121.548 119.914 -0.064 0.000 2.735 196 V HA 0.547 5.841 4.120 1.956 0.000 0.310 196 V C -0.116 175.707 176.094 -0.453 0.000 1.061 196 V CA -0.736 61.416 62.300 -0.247 0.000 0.913 196 V CB 2.008 33.421 31.823 -0.683 0.000 1.005 196 V HN 1.008 nan 8.190 nan 0.000 0.428 197 T N 0.678 115.141 114.554 -0.153 0.000 2.888 197 T HA 0.667 6.191 4.350 1.956 0.000 0.284 197 T C -0.381 174.348 174.700 0.047 0.000 1.017 197 T CA -0.834 61.179 62.100 -0.145 0.000 1.022 197 T CB 1.841 70.557 68.868 -0.254 0.000 1.013 197 T HN 0.776 nan 8.240 nan 0.000 0.465 198 N N 0.748 119.544 118.700 0.160 0.000 2.671 198 N HA 0.402 6.316 4.740 1.956 0.000 0.303 198 N C 0.626 176.173 175.510 0.061 0.000 1.277 198 N CA -1.192 51.960 53.050 0.170 0.000 0.933 198 N CB 0.546 39.174 38.487 0.236 0.000 1.190 198 N HN 0.289 nan 8.380 nan 0.000 0.600 199 K N -0.077 120.358 120.400 0.059 0.000 2.439 199 K HA 0.040 5.534 4.320 1.956 0.000 0.197 199 K C 0.476 177.067 176.600 -0.015 0.000 1.041 199 K CA 0.740 57.038 56.287 0.019 0.000 0.970 199 K CB -0.186 32.324 32.500 0.017 0.000 0.773 199 K HN 0.599 nan 8.250 nan 0.000 0.479 200 K N 0.548 120.931 120.400 -0.028 0.000 2.444 200 K HA 0.065 5.559 4.320 1.956 0.000 0.193 200 K C -0.011 176.542 176.600 -0.079 0.000 1.024 200 K CA 0.008 56.255 56.287 -0.066 0.000 1.077 200 K CB 0.187 32.623 32.500 -0.106 0.000 0.833 200 K HN 0.006 nan 8.250 nan 0.000 0.517 201 K N 0.707 121.068 120.400 -0.065 0.000 3.281 201 K HA -0.214 5.280 4.320 1.956 0.000 0.295 201 K C -0.709 175.830 176.600 -0.102 0.000 1.233 201 K CA 0.638 56.869 56.287 -0.094 0.000 0.866 201 K CB -1.516 30.931 32.500 -0.088 0.000 1.265 201 K HN 0.371 nan 8.250 nan 0.000 0.482 202 Q N 0.680 120.431 119.800 -0.080 0.000 2.306 202 Q HA 0.397 5.911 4.340 1.956 0.000 0.241 202 Q C 0.197 176.259 176.000 0.102 0.000 0.948 202 Q CA -0.352 55.415 55.803 -0.060 0.000 0.886 202 Q CB 1.672 30.205 28.738 -0.342 0.000 1.227 202 Q HN 0.242 nan 8.270 nan 0.000 0.457 203 V N 0.255 120.263 119.914 0.157 0.000 2.513 203 V HA 0.863 6.157 4.120 1.956 0.000 0.299 203 V C -0.945 175.363 176.094 0.357 0.000 1.035 203 V CA -0.591 61.774 62.300 0.109 0.000 0.889 203 V CB 0.712 32.531 31.823 -0.007 0.000 0.988 203 V HN 0.718 nan 8.190 nan 0.000 0.440 204 F N 1.463 121.506 119.950 0.156 0.000 2.668 204 F HA 0.876 6.571 4.527 1.947 0.000 0.309 204 F C -0.454 175.385 175.800 0.065 0.000 1.117 204 F CA -0.862 57.183 58.000 0.076 0.000 0.951 204 F CB 1.106 40.095 39.000 -0.019 0.000 1.323 204 F HN 0.475 nan 8.300 nan 0.000 0.451 205 S N 1.391 117.168 115.700 0.129 0.000 2.565 205 S HA 0.699 6.343 4.470 1.956 0.000 0.290 205 S C -0.705 173.939 174.600 0.072 0.000 1.150 205 S CA -0.885 57.395 58.200 0.133 0.000 1.058 205 S CB 1.562 64.912 63.200 0.250 0.000 1.032 205 S HN 0.566 nan 8.310 nan 0.000 0.510 206 K N 0.798 121.393 120.400 0.325 0.000 2.430 206 K HA 0.538 6.031 4.320 1.956 0.000 0.268 206 K C -1.343 175.676 176.600 0.699 0.000 1.043 206 K CA -0.878 55.715 56.287 0.510 0.000 0.899 206 K CB 1.181 33.997 32.500 0.526 0.000 1.472 206 K HN 0.340 nan 8.250 nan 0.000 0.451 207 I N 1.905 122.902 120.570 0.712 0.000 2.354 207 I HA 0.328 5.672 4.170 1.956 0.000 0.292 207 I C -0.768 175.651 176.117 0.504 0.000 0.989 207 I CA -0.361 61.258 61.300 0.532 0.000 1.188 207 I CB 0.769 39.015 38.000 0.410 0.000 1.342 207 I HN 0.517 nan 8.210 nan 0.000 0.457 208 F N 9.343 129.431 119.950 0.230 0.000 2.460 208 F HA 0.563 6.264 4.527 1.957 0.000 0.341 208 F C -1.111 174.943 175.800 0.423 0.000 1.130 208 F CA -0.635 57.365 58.000 0.001 0.000 0.962 208 F CB 1.035 39.871 39.000 -0.274 0.000 1.171 208 F HN 0.436 nan 8.300 nan 0.000 0.436 209 Y N 2.515 122.812 120.300 -0.005 0.000 2.553 209 Y HA 0.728 6.452 4.550 1.956 0.000 0.347 209 Y C -1.434 174.171 175.900 -0.492 0.000 1.019 209 Y CA -1.489 56.565 58.100 -0.077 0.000 1.032 209 Y CB 1.497 39.912 38.460 -0.075 0.000 1.284 209 Y HN 0.414 nan 8.280 nan 0.000 0.466 210 S N 0.963 116.238 115.700 -0.708 0.000 2.557 210 S HA 0.383 6.027 4.470 1.956 0.000 0.291 210 S C -0.398 173.887 174.600 -0.525 0.000 1.116 210 S CA -0.600 56.971 58.200 -1.048 0.000 0.992 210 S CB 1.418 63.427 63.200 -1.984 0.000 1.028 210 S HN 0.884 nan 8.310 nan 0.000 0.484 211 E N 1.673 121.635 120.200 -0.397 0.000 2.472 211 E HA 0.056 5.580 4.350 1.956 0.000 0.196 211 E C -0.479 175.981 176.600 -0.235 0.000 1.033 211 E CA 0.282 56.546 56.400 -0.225 0.000 0.886 211 E CB 0.266 29.891 29.700 -0.125 0.000 0.944 211 E HN 0.750 nan 8.360 nan 0.000 0.492 212 D N -0.050 120.162 120.400 -0.313 0.000 2.957 212 D HA 0.039 5.853 4.640 1.956 0.000 0.352 212 D C -0.525 175.635 176.300 -0.233 0.000 1.352 212 D CA -0.353 53.508 54.000 -0.231 0.000 0.831 212 D CB 0.082 40.767 40.800 -0.191 0.000 1.147 212 D HN -0.198 nan 8.370 nan 0.000 0.467 213 E N -0.093 119.943 120.200 -0.272 0.000 2.637 213 E HA -0.182 5.342 4.350 1.956 0.000 0.265 213 E C 1.146 177.613 176.600 -0.220 0.000 1.073 213 E CA 0.944 57.214 56.400 -0.217 0.000 0.778 213 E CB -2.113 27.566 29.700 -0.035 0.000 1.362 213 E HN 0.886 nan 8.360 nan 0.000 0.413 214 G N -0.406 108.107 108.800 -0.477 0.000 2.159 214 G HA2 -0.393 4.741 3.960 1.956 0.000 0.256 214 G HA3 -0.393 4.741 3.960 1.956 0.000 0.256 214 G C 0.983 175.835 174.900 -0.081 0.000 0.977 214 G CA 0.721 45.598 45.100 -0.372 0.000 0.652 214 G HN 0.239 nan 8.290 nan 0.000 0.531 215 K N 0.211 120.509 120.400 -0.171 0.000 2.116 215 K HA 0.095 5.589 4.320 1.956 0.000 0.203 215 K C 1.541 178.100 176.600 -0.068 0.000 1.052 215 K CA 1.739 58.022 56.287 -0.007 0.000 0.952 215 K CB -0.222 32.279 32.500 0.002 0.000 0.729 215 K HN 0.873 nan 8.250 nan 0.000 0.446 216 T N -2.411 111.874 114.554 -0.449 0.000 2.907 216 T HA 0.583 6.107 4.350 1.956 0.000 0.292 216 T C -1.078 172.912 174.700 -1.182 0.000 1.043 216 T CA -0.930 60.685 62.100 -0.808 0.000 1.003 216 T CB 1.530 70.137 68.868 -0.435 0.000 1.084 216 T HN 0.079 nan 8.240 nan 0.000 0.483 217 W N 0.551 121.022 121.300 -1.382 0.000 2.882 217 W HA 0.740 6.573 4.660 1.955 0.000 0.345 217 W C -0.219 175.918 176.519 -0.637 0.000 1.125 217 W CA -0.846 55.911 57.345 -0.980 0.000 1.167 217 W CB 2.176 30.994 29.460 -1.070 0.000 1.431 217 W HN 0.665 nan 8.180 nan 0.000 0.543 218 K N 1.054 121.173 120.400 -0.468 0.000 2.477 218 K HA 0.608 6.102 4.320 1.956 0.000 0.255 218 K C -1.561 174.944 176.600 -0.158 0.000 0.952 218 K CA -0.963 55.136 56.287 -0.313 0.000 0.826 218 K CB 2.168 34.250 32.500 -0.696 0.000 1.331 218 K HN 0.162 nan 8.250 nan 0.000 0.437 219 F N 0.486 120.530 119.950 0.157 0.000 2.422 219 F HA 0.382 6.094 4.527 1.975 0.000 0.333 219 F C 1.193 177.197 175.800 0.339 0.000 1.095 219 F CA -0.290 57.894 58.000 0.307 0.000 1.038 219 F CB 1.579 40.732 39.000 0.255 0.000 1.156 219 F HN 0.592 nan 8.300 nan 0.000 0.483 220 G N 2.274 111.446 108.800 0.619 0.000 2.544 220 G HA2 0.122 5.256 3.960 1.956 0.000 0.242 220 G HA3 0.122 5.256 3.960 1.956 0.000 0.242 220 G C 0.678 175.821 174.900 0.404 0.000 1.247 220 G CA -0.521 44.890 45.100 0.518 0.000 0.840 220 G HN 0.542 nan 8.290 nan 0.000 0.578 221 K N 1.134 121.709 120.400 0.292 0.000 2.305 221 K HA 0.044 5.538 4.320 1.956 0.000 0.199 221 K C 1.612 178.269 176.600 0.095 0.000 1.047 221 K CA 0.528 56.918 56.287 0.171 0.000 0.976 221 K CB -0.035 32.541 32.500 0.126 0.000 0.765 221 K HN 0.481 nan 8.250 nan 0.000 0.474 222 G N 1.512 110.405 108.800 0.156 0.000 2.557 222 G HA2 0.477 5.611 3.960 1.956 0.000 0.292 222 G HA3 0.477 5.611 3.960 1.956 0.000 0.292 222 G C -0.345 174.201 174.900 -0.590 0.000 1.237 222 G CA -0.495 44.549 45.100 -0.092 0.000 0.978 222 G HN 0.262 nan 8.290 nan 0.000 0.498 223 R N -2.163 117.617 120.500 -1.199 0.000 2.728 223 R HA 0.569 6.083 4.340 1.956 0.000 0.274 223 R C -0.288 175.094 176.300 -1.530 0.000 1.030 223 R CA -0.481 54.759 56.100 -1.434 0.000 0.876 223 R CB 0.590 30.474 30.300 -0.694 0.000 1.259 223 R HN 0.758 nan 8.270 nan 0.000 0.468 224 S N 0.761 115.656 115.700 -1.341 0.000 2.661 224 S HA 0.643 6.287 4.470 1.956 0.000 0.265 224 S C 0.629 174.912 174.600 -0.529 0.000 1.225 224 S CA -0.356 57.275 58.200 -0.949 0.000 0.986 224 S CB 0.911 63.806 63.200 -0.509 0.000 1.008 224 S HN 0.870 nan 8.310 nan 0.000 0.565 225 A N 0.183 122.877 122.820 -0.210 0.000 2.406 225 A HA 0.484 5.977 4.320 1.956 0.000 0.243 225 A C -0.020 177.494 177.584 -0.118 0.000 1.082 225 A CA -0.565 51.374 52.037 -0.164 0.000 0.786 225 A CB -0.651 18.397 19.000 0.079 0.000 1.029 225 A HN 0.671 nan 8.150 nan 0.000 0.495 226 F N 0.182 120.160 119.950 0.045 0.000 2.506 226 F HA 0.397 6.094 4.527 1.949 0.000 0.351 226 F C 1.697 177.562 175.800 0.108 0.000 1.136 226 F CA 1.485 59.541 58.000 0.093 0.000 1.298 226 F CB 0.596 39.630 39.000 0.055 0.000 1.145 226 F HN 0.906 nan 8.300 nan 0.000 0.593 227 G N 0.514 109.510 108.800 0.327 0.000 2.176 227 G HA2 -0.254 4.879 3.960 1.956 0.000 0.232 227 G HA3 -0.254 4.879 3.960 1.956 0.000 0.232 227 G C -0.475 174.544 174.900 0.199 0.000 0.986 227 G CA -0.376 44.858 45.100 0.223 0.000 0.643 227 G HN 0.744 nan 8.290 nan 0.000 0.522 228 C N 2.669 122.096 119.300 0.211 0.000 2.265 228 C HA 0.808 6.442 4.460 1.956 0.000 0.332 228 C C 1.026 176.135 174.990 0.198 0.000 1.248 228 C CA 0.042 59.184 59.018 0.206 0.000 1.727 228 C CB 0.096 27.975 27.740 0.231 0.000 2.348 228 C HN 0.908 nan 8.230 nan 0.000 0.519 229 S N 1.204 117.020 115.700 0.193 0.000 2.806 229 S HA 0.576 6.219 4.470 1.956 0.000 0.315 229 S C -0.379 174.335 174.600 0.190 0.000 1.127 229 S CA -0.599 57.724 58.200 0.204 0.000 0.918 229 S CB 0.363 63.692 63.200 0.215 0.000 1.240 229 S HN 0.744 nan 8.310 nan 0.000 0.552 230 E N 1.457 121.766 120.200 0.182 0.000 2.024 230 E HA -0.134 5.389 4.350 1.956 0.000 0.171 230 E C -2.187 174.495 176.600 0.137 0.000 1.417 230 E CA 0.352 56.825 56.400 0.122 0.000 0.650 230 E CB -1.375 28.357 29.700 0.053 0.000 1.044 230 E HN 0.495 nan 8.360 nan 0.000 0.308 231 P HA 0.125 nan 4.420 nan 0.000 0.275 231 P C -0.496 176.933 177.300 0.215 0.000 1.228 231 P CA -0.103 63.131 63.100 0.224 0.000 0.786 231 P CB 1.592 33.469 31.700 0.295 0.000 0.927 232 V N 1.870 121.923 119.914 0.232 0.000 2.638 232 V HA 0.744 6.038 4.120 1.956 0.000 0.306 232 V C -0.959 175.363 176.094 0.379 0.000 1.052 232 V CA -0.675 61.792 62.300 0.277 0.000 0.885 232 V CB 1.525 33.508 31.823 0.266 0.000 0.999 232 V HN 0.855 nan 8.190 nan 0.000 0.424 233 A N 6.286 129.321 122.820 0.358 0.000 2.454 233 A HA 1.003 6.497 4.320 1.956 0.000 0.302 233 A C -1.246 176.471 177.584 0.222 0.000 1.079 233 A CA -0.593 51.648 52.037 0.340 0.000 0.731 233 A CB 1.833 20.963 19.000 0.217 0.000 1.299 233 A HN 1.630 nan 8.150 nan 0.000 0.413 234 L N -1.664 119.638 121.223 0.131 0.000 2.322 234 L HA 0.882 6.395 4.340 1.956 0.000 0.252 234 L C -0.425 176.476 176.870 0.051 0.000 1.055 234 L CA -0.660 54.184 54.840 0.005 0.000 0.849 234 L CB 1.496 43.428 42.059 -0.212 0.000 1.446 234 L HN 0.689 nan 8.230 nan 0.000 0.416 235 E N 0.542 120.778 120.200 0.061 0.000 2.145 235 E HA 0.293 5.817 4.350 1.956 0.000 0.270 235 E C -2.099 174.601 176.600 0.168 0.000 0.906 235 E CA -0.646 55.803 56.400 0.081 0.000 0.761 235 E CB 1.381 31.094 29.700 0.022 0.000 1.116 235 E HN 0.661 nan 8.360 nan 0.000 0.408 236 W N 5.619 126.898 121.300 -0.034 0.000 2.619 236 W HA 0.211 6.045 4.660 1.956 0.000 0.327 236 W C -0.781 175.728 176.519 -0.017 0.000 1.027 236 W CA -0.546 56.785 57.345 -0.022 0.000 1.233 236 W CB 0.974 30.429 29.460 -0.008 0.000 1.370 236 W HN 0.766 nan 8.180 nan 0.000 0.453 237 E N 3.484 123.453 120.200 -0.384 0.000 2.269 237 E HA -0.239 5.284 4.350 1.956 0.000 0.223 237 E C 0.996 177.537 176.600 -0.098 0.000 1.244 237 E CA 1.085 57.314 56.400 -0.285 0.000 0.713 237 E CB -1.332 28.179 29.700 -0.315 0.000 1.178 237 E HN 0.988 nan 8.360 nan 0.000 0.370 238 G N -0.255 108.499 108.800 -0.077 0.000 2.195 238 G HA2 -0.337 4.797 3.960 1.956 0.000 0.246 238 G HA3 -0.337 4.797 3.960 1.956 0.000 0.246 238 G C 0.133 175.020 174.900 -0.022 0.000 0.984 238 G CA 0.682 45.754 45.100 -0.048 0.000 0.633 238 G HN 0.272 nan 8.290 nan 0.000 0.525 239 K N -0.006 120.404 120.400 0.017 0.000 2.316 239 K HA 0.685 6.178 4.320 1.956 0.000 0.251 239 K C 0.089 176.708 176.600 0.031 0.000 0.934 239 K CA -0.965 55.334 56.287 0.020 0.000 0.802 239 K CB 2.110 34.643 32.500 0.056 0.000 1.171 239 K HN 0.115 nan 8.250 nan 0.000 0.426 240 L N 3.491 124.698 121.223 -0.026 0.000 2.380 240 L HA 0.327 5.840 4.340 1.956 0.000 0.273 240 L C -0.054 176.817 176.870 0.002 0.000 1.138 240 L CA -0.215 54.611 54.840 -0.025 0.000 0.832 240 L CB 0.204 42.201 42.059 -0.104 0.000 1.124 240 L HN 0.415 nan 8.230 nan 0.000 0.454 241 I N 4.739 125.364 120.570 0.092 0.000 2.355 241 I HA 0.321 5.664 4.170 1.956 0.000 0.288 241 I C -0.640 175.633 176.117 0.260 0.000 0.999 241 I CA -0.427 60.980 61.300 0.178 0.000 1.163 241 I CB 1.686 39.844 38.000 0.263 0.000 1.316 241 I HN 0.428 nan 8.210 nan 0.000 0.454 242 I N 6.334 127.013 120.570 0.181 0.000 2.382 242 I HA 0.275 5.618 4.170 1.956 0.000 0.285 242 I C -0.016 176.247 176.117 0.244 0.000 1.007 242 I CA -0.247 61.177 61.300 0.207 0.000 1.142 242 I CB 1.020 39.062 38.000 0.070 0.000 1.289 242 I HN 0.435 nan 8.210 nan 0.000 0.453 243 N N 5.058 123.849 118.700 0.151 0.000 2.437 243 N HA 0.346 6.259 4.740 1.956 0.000 0.259 243 N C -0.661 174.902 175.510 0.088 0.000 0.983 243 N CA -0.246 52.772 53.050 -0.052 0.000 0.937 243 N CB 1.244 39.356 38.487 -0.625 0.000 1.122 243 N HN 0.674 nan 8.380 nan 0.000 0.499 244 T N 0.497 115.140 114.554 0.148 0.000 2.895 244 T HA 0.435 5.958 4.350 1.956 0.000 0.283 244 T C 0.276 175.072 174.700 0.161 0.000 1.014 244 T CA -0.961 61.258 62.100 0.198 0.000 1.037 244 T CB 1.671 70.712 68.868 0.289 0.000 1.006 244 T HN 0.491 nan 8.240 nan 0.000 0.468 245 R N 1.605 122.204 120.500 0.165 0.000 2.390 245 R HA 0.545 6.058 4.340 1.956 0.000 0.291 245 R C -1.378 175.008 176.300 0.144 0.000 1.070 245 R CA -0.513 55.681 56.100 0.155 0.000 1.014 245 R CB 0.438 30.822 30.300 0.139 0.000 1.007 245 R HN 0.590 nan 8.270 nan 0.000 0.466 246 V N 4.741 124.724 119.914 0.116 0.000 2.445 246 V HA 0.122 5.415 4.120 1.956 0.000 0.283 246 V C -0.830 175.296 176.094 0.052 0.000 1.014 246 V CA -1.066 61.296 62.300 0.104 0.000 0.852 246 V CB 1.411 33.297 31.823 0.105 0.000 1.021 246 V HN 0.837 nan 8.190 nan 0.000 0.435 247 D N 3.485 123.895 120.400 0.017 0.000 2.525 247 D HA 0.121 5.935 4.640 1.956 0.000 0.235 247 D C 0.628 176.860 176.300 -0.113 0.000 1.137 247 D CA 0.912 54.791 54.000 -0.201 0.000 0.868 247 D CB 0.252 40.898 40.800 -0.257 0.000 1.180 247 D HN 0.702 nan 8.370 nan 0.000 0.465 248 Y N -0.811 119.497 120.300 0.013 0.000 4.798 248 Y HA -0.329 5.394 4.550 1.955 0.000 0.237 248 Y C 0.893 176.798 175.900 0.008 0.000 1.017 248 Y CA 0.695 58.793 58.100 -0.003 0.000 2.010 248 Y CB -0.871 37.586 38.460 -0.005 0.000 1.582 248 Y HN 0.331 nan 8.280 nan 0.000 0.621 249 R N -0.241 120.314 120.500 0.093 0.000 2.795 249 R HA 0.563 6.076 4.340 1.956 0.000 0.268 249 R C -0.269 176.040 176.300 0.014 0.000 1.041 249 R CA -1.271 54.864 56.100 0.058 0.000 0.927 249 R CB 1.065 31.407 30.300 0.070 0.000 1.235 249 R HN 0.092 nan 8.270 nan 0.000 0.463 250 R N 1.214 121.699 120.500 -0.026 0.000 2.594 250 R HA 0.265 5.778 4.340 1.956 0.000 0.272 250 R C 0.166 176.433 176.300 -0.055 0.000 1.074 250 R CA -0.369 55.688 56.100 -0.071 0.000 1.105 250 R CB 0.558 30.767 30.300 -0.153 0.000 1.008 250 R HN 0.224 nan 8.270 nan 0.000 0.472 251 R N 2.032 122.503 120.500 -0.048 0.000 2.537 251 R HA 0.111 5.625 4.340 1.956 0.000 0.280 251 R C -0.232 176.028 176.300 -0.066 0.000 1.058 251 R CA 0.028 56.120 56.100 -0.013 0.000 1.057 251 R CB 0.295 30.603 30.300 0.014 0.000 0.973 251 R HN 0.328 nan 8.270 nan 0.000 0.438 252 L N 3.108 124.316 121.223 -0.025 0.000 2.309 252 L HA 0.464 5.977 4.340 1.956 0.000 0.282 252 L C -0.398 176.404 176.870 -0.114 0.000 1.036 252 L CA -0.940 53.830 54.840 -0.117 0.000 0.806 252 L CB 1.721 43.754 42.059 -0.043 0.000 1.220 252 L HN 0.285 nan 8.230 nan 0.000 0.429 253 V N 2.812 122.560 119.914 -0.277 0.000 2.604 253 V HA 0.495 5.788 4.120 1.956 0.000 0.305 253 V C -0.946 174.972 176.094 -0.293 0.000 1.043 253 V CA -0.657 61.549 62.300 -0.156 0.000 0.888 253 V CB 1.777 33.525 31.823 -0.125 0.000 0.995 253 V HN 0.438 nan 8.190 nan 0.000 0.429 254 Y N 1.281 121.636 120.300 0.092 0.000 2.570 254 Y HA 0.638 6.364 4.550 1.960 0.000 0.345 254 Y C 0.160 176.052 175.900 -0.014 0.000 1.014 254 Y CA -0.985 57.170 58.100 0.092 0.000 1.063 254 Y CB 1.918 40.537 38.460 0.265 0.000 1.272 254 Y HN 0.544 nan 8.280 nan 0.000 0.477 255 E N 0.567 120.846 120.200 0.131 0.000 2.222 255 E HA 0.580 6.104 4.350 1.956 0.000 0.267 255 E C -1.352 175.209 176.600 -0.066 0.000 0.884 255 E CA -0.854 55.558 56.400 0.021 0.000 0.764 255 E CB 2.275 32.002 29.700 0.046 0.000 1.169 255 E HN 0.387 nan 8.360 nan 0.000 0.413 256 S N 0.817 116.423 115.700 -0.157 0.000 2.677 256 S HA 0.183 5.826 4.470 1.956 0.000 0.283 256 S C 0.139 174.671 174.600 -0.113 0.000 1.159 256 S CA -0.516 57.569 58.200 -0.191 0.000 1.001 256 S CB 1.062 63.996 63.200 -0.442 0.000 1.032 256 S HN 0.511 nan 8.310 nan 0.000 0.487 257 S N 2.233 117.896 115.700 -0.062 0.000 2.556 257 S HA 0.141 5.785 4.470 1.956 0.000 0.216 257 S C 0.146 174.711 174.600 -0.059 0.000 0.970 257 S CA 0.169 58.340 58.200 -0.049 0.000 0.912 257 S CB -0.172 63.015 63.200 -0.021 0.000 0.790 257 S HN 0.760 nan 8.310 nan 0.000 0.504 258 D N 0.402 120.764 120.400 -0.062 0.000 2.957 258 D HA 0.268 6.082 4.640 1.956 0.000 0.352 258 D C 0.411 176.652 176.300 -0.098 0.000 1.352 258 D CA -0.567 53.398 54.000 -0.058 0.000 0.831 258 D CB -0.039 40.757 40.800 -0.008 0.000 1.147 258 D HN 0.020 nan 8.370 nan 0.000 0.467 259 M N 0.785 120.275 119.600 -0.183 0.000 2.461 259 M HA -0.162 5.492 4.480 1.956 0.000 0.203 259 M C 1.154 177.381 176.300 -0.122 0.000 0.428 259 M CA 1.061 56.169 55.300 -0.320 0.000 0.509 259 M CB -1.968 30.203 32.600 -0.714 0.000 1.851 259 M HN 0.845 nan 8.290 nan 0.000 0.834 260 G N -0.869 107.904 108.800 -0.045 0.000 2.157 260 G HA2 -0.341 4.793 3.960 1.956 0.000 0.248 260 G HA3 -0.341 4.793 3.960 1.956 0.000 0.248 260 G C 0.705 175.832 174.900 0.379 0.000 0.979 260 G CA 0.581 45.779 45.100 0.163 0.000 0.650 260 G HN 0.512 nan 8.290 nan 0.000 0.529 261 N N 0.202 119.034 118.700 0.220 0.000 2.331 261 N HA 0.066 5.980 4.740 1.956 0.000 0.180 261 N C 0.607 176.268 175.510 0.252 0.000 1.019 261 N CA 1.621 54.809 53.050 0.230 0.000 0.881 261 N CB 0.098 38.674 38.487 0.148 0.000 0.972 261 N HN 0.496 nan 8.380 nan 0.000 0.435 262 T N 0.383 115.085 114.554 0.246 0.000 2.881 262 T HA 0.327 5.850 4.350 1.956 0.000 0.291 262 T C -1.191 173.690 174.700 0.302 0.000 0.990 262 T CA -0.559 61.688 62.100 0.245 0.000 0.976 262 T CB 1.132 70.078 68.868 0.130 0.000 0.970 262 T HN 0.016 nan 8.240 nan 0.000 0.438 263 W N 2.839 124.162 121.300 0.038 0.000 2.573 263 W HA 0.751 6.589 4.660 1.963 0.000 0.326 263 W C -0.820 175.773 176.519 0.122 0.000 1.049 263 W CA -1.109 56.276 57.345 0.067 0.000 1.220 263 W CB 1.150 30.586 29.460 -0.040 0.000 1.373 263 W HN 0.366 nan 8.180 nan 0.000 0.507 264 L N 2.830 124.264 121.223 0.353 0.000 2.376 264 L HA 0.379 5.892 4.340 1.956 0.000 0.275 264 L C 0.156 177.189 176.870 0.272 0.000 0.987 264 L CA -0.927 54.072 54.840 0.265 0.000 0.828 264 L CB 1.418 43.561 42.059 0.139 0.000 1.249 264 L HN 0.464 nan 8.230 nan 0.000 0.409 265 E N 3.371 123.696 120.200 0.209 0.000 2.465 265 E HA 0.148 5.671 4.350 1.956 0.000 0.260 265 E C -0.103 176.432 176.600 -0.107 0.000 0.980 265 E CA 0.177 56.511 56.400 -0.110 0.000 0.927 265 E CB 0.948 30.530 29.700 -0.196 0.000 0.934 265 E HN 0.776 nan 8.360 nan 0.000 0.459 266 A N 5.174 127.900 122.820 -0.156 0.000 3.051 266 A HA 0.080 5.574 4.320 1.956 0.000 0.257 266 A C 1.293 178.805 177.584 -0.121 0.000 1.785 266 A CA 0.035 52.012 52.037 -0.100 0.000 1.420 266 A CB -0.883 18.073 19.000 -0.073 0.000 1.063 266 A HN 0.600 nan 8.150 nan 0.000 0.630 267 V N -1.363 118.450 119.914 -0.169 0.000 2.594 267 V HA -0.095 5.199 4.120 1.956 0.000 0.253 267 V C 1.812 177.852 176.094 -0.090 0.000 1.069 267 V CA 2.159 64.302 62.300 -0.261 0.000 1.082 267 V CB -1.054 30.309 31.823 -0.766 0.000 0.680 267 V HN 0.536 nan 8.190 nan 0.000 0.469 268 G N -0.215 108.557 108.800 -0.046 0.000 2.920 268 G HA2 0.239 5.373 3.960 1.956 0.000 0.208 268 G HA3 0.239 5.373 3.960 1.956 0.000 0.208 268 G C 1.079 175.984 174.900 0.009 0.000 1.159 268 G CA 1.138 46.257 45.100 0.031 0.000 0.784 268 G HN 0.738 nan 8.290 nan 0.000 0.535 269 T N -3.139 111.417 114.554 0.005 0.000 3.560 269 T HA 0.189 5.713 4.350 1.956 0.000 0.217 269 T C 1.702 176.357 174.700 -0.075 0.000 0.934 269 T CA -0.095 61.977 62.100 -0.046 0.000 1.074 269 T CB 0.040 68.854 68.868 -0.090 0.000 1.156 269 T HN -0.013 nan 8.240 nan 0.000 0.342 270 L N 1.019 122.163 121.223 -0.132 0.000 2.749 270 L HA 0.457 5.971 4.340 1.956 0.000 0.242 270 L C 1.104 177.796 176.870 -0.295 0.000 1.103 270 L CA -0.181 54.502 54.840 -0.262 0.000 0.906 270 L CB 0.641 42.605 42.059 -0.160 0.000 1.228 270 L HN 0.286 nan 8.230 nan 0.000 0.517 271 S N 0.459 116.037 115.700 -0.203 0.000 2.564 271 S HA 0.211 5.855 4.470 1.956 0.000 0.278 271 S C 0.935 175.336 174.600 -0.332 0.000 1.333 271 S CA -0.019 58.032 58.200 -0.247 0.000 1.048 271 S CB 0.243 63.294 63.200 -0.248 0.000 0.900 271 S HN 0.398 nan 8.310 nan 0.000 0.505 272 R N 1.256 121.516 120.500 -0.400 0.000 3.977 272 R HA -0.173 5.340 4.340 1.956 0.000 0.428 272 R C 1.042 177.024 176.300 -0.530 0.000 1.079 272 R CA 0.959 56.725 56.100 -0.557 0.000 1.269 272 R CB -2.568 27.114 30.300 -1.029 0.000 1.856 272 R HN 0.478 nan 8.270 nan 0.000 0.551 273 V N -0.316 119.283 119.914 -0.526 0.000 2.295 273 V HA -0.169 5.124 4.120 1.956 0.000 0.246 273 V C 1.219 176.924 176.094 -0.648 0.000 1.049 273 V CA 1.730 63.622 62.300 -0.681 0.000 1.024 273 V CB -0.179 30.951 31.823 -1.154 0.000 0.648 273 V HN 0.256 nan 8.190 nan 0.000 0.447 274 W N 0.489 121.540 121.300 -0.415 0.000 2.349 274 W HA 0.619 6.452 4.660 1.955 0.000 0.309 274 W C 0.404 176.737 176.519 -0.310 0.000 1.083 274 W CA -0.635 56.466 57.345 -0.407 0.000 1.224 274 W CB 0.770 29.928 29.460 -0.503 0.000 1.256 274 W HN 0.147 nan 8.180 nan 0.000 0.461 275 G N 3.949 112.728 108.800 -0.034 0.000 2.377 275 G HA2 0.359 5.493 3.960 1.956 0.000 0.299 275 G HA3 0.359 5.493 3.960 1.956 0.000 0.299 275 G C -1.549 173.320 174.900 -0.052 0.000 1.150 275 G CA -1.116 43.959 45.100 -0.042 0.000 0.847 275 G HN 0.167 nan 8.290 nan 0.000 0.501 276 P HA 0.037 nan 4.420 nan 0.000 0.236 276 P C 0.317 177.697 177.300 0.134 0.000 1.177 276 P CA 0.513 63.659 63.100 0.077 0.000 0.773 276 P CB 0.401 32.142 31.700 0.069 0.000 0.878 277 S N -3.581 112.180 115.700 0.102 0.000 2.587 277 S HA 0.416 6.060 4.470 1.956 0.000 0.269 277 S C -2.705 171.961 174.600 0.109 0.000 1.154 277 S CA -1.278 56.999 58.200 0.129 0.000 0.824 277 S CB 1.321 64.573 63.200 0.085 0.000 1.118 277 S HN -0.349 nan 8.310 nan 0.000 0.462 278 P HA -0.112 nan 4.420 nan 0.000 0.218 278 P C 0.622 177.932 177.300 0.016 0.000 1.152 278 P CA 1.505 64.631 63.100 0.043 0.000 0.857 278 P CB 0.078 31.737 31.700 -0.069 0.000 0.787 279 K N -1.955 118.453 120.400 0.014 0.000 2.399 279 K HA 0.250 5.744 4.320 1.956 0.000 0.204 279 K C 0.373 176.985 176.600 0.019 0.000 1.023 279 K CA -0.120 56.171 56.287 0.007 0.000 1.127 279 K CB -0.303 32.196 32.500 -0.000 0.000 0.856 279 K HN -0.097 nan 8.250 nan 0.000 0.514 280 S N 2.643 118.361 115.700 0.029 0.000 3.614 280 S HA -0.157 5.487 4.470 1.956 0.000 0.360 280 S C 0.186 174.819 174.600 0.054 0.000 1.023 280 S CA 1.121 59.340 58.200 0.031 0.000 1.114 280 S CB -1.381 61.823 63.200 0.007 0.000 0.907 280 S HN 0.633 nan 8.310 nan 0.000 0.470 281 N N -0.575 118.170 118.700 0.074 0.000 2.466 281 N HA 0.168 6.082 4.740 1.956 0.000 0.272 281 N C -0.381 175.272 175.510 0.237 0.000 1.455 281 N CA -0.526 52.607 53.050 0.139 0.000 0.875 281 N CB 0.438 38.971 38.487 0.076 0.000 1.372 281 N HN 0.289 nan 8.380 nan 0.000 0.492 282 Q N -0.058 119.811 119.800 0.116 0.000 2.552 282 Q HA 0.590 6.104 4.340 1.956 0.000 0.289 282 Q C -2.807 172.926 176.000 -0.444 0.000 1.097 282 Q CA -1.746 54.034 55.803 -0.039 0.000 0.812 282 Q CB 1.327 30.026 28.738 -0.066 0.000 1.460 282 Q HN 0.047 nan 8.270 nan 0.000 0.452 283 P HA 0.025 nan 4.420 nan 0.000 0.268 283 P C -0.082 177.041 177.300 -0.296 0.000 1.208 283 P CA 0.362 62.995 63.100 -0.779 0.000 0.777 283 P CB 0.363 31.426 31.700 -1.061 0.000 0.875 284 G N 0.449 109.168 108.800 -0.136 0.000 2.509 284 G HA2 0.505 5.639 3.960 1.956 0.000 0.269 284 G HA3 0.505 5.639 3.960 1.956 0.000 0.269 284 G C -0.668 174.300 174.900 0.113 0.000 1.416 284 G CA -0.260 44.888 45.100 0.080 0.000 1.052 284 G HN 0.560 nan 8.290 nan 0.000 0.542 285 S N -2.062 113.705 115.700 0.111 0.000 2.570 285 S HA 0.373 6.017 4.470 1.956 0.000 0.270 285 S C -0.934 173.604 174.600 -0.104 0.000 1.149 285 S CA -0.563 57.640 58.200 0.004 0.000 0.837 285 S CB 1.796 64.805 63.200 -0.318 0.000 1.124 285 S HN 0.725 nan 8.310 nan 0.000 0.465 286 Q N 1.712 121.317 119.800 -0.325 0.000 2.373 286 Q HA 0.500 6.014 4.340 1.956 0.000 0.255 286 Q C -1.094 174.758 176.000 -0.246 0.000 0.980 286 Q CA 0.428 55.996 55.803 -0.391 0.000 0.882 286 Q CB 0.999 29.214 28.738 -0.871 0.000 1.249 286 Q HN 0.649 nan 8.270 nan 0.000 0.438 287 S N 1.504 117.111 115.700 -0.155 0.000 2.546 287 S HA 0.296 5.940 4.470 1.956 0.000 0.274 287 S C -1.166 173.372 174.600 -0.103 0.000 1.121 287 S CA -0.610 57.456 58.200 -0.224 0.000 0.887 287 S CB 1.844 64.857 63.200 -0.311 0.000 1.094 287 S HN 0.644 nan 8.310 nan 0.000 0.474 288 S N 1.438 117.062 115.700 -0.127 0.000 2.565 288 S HA 0.742 6.385 4.470 1.956 0.000 0.274 288 S C -1.331 173.371 174.600 0.169 0.000 1.309 288 S CA -0.196 58.025 58.200 0.036 0.000 1.043 288 S CB 0.121 63.342 63.200 0.035 0.000 0.939 288 S HN 0.533 nan 8.310 nan 0.000 0.504 289 F N 3.981 123.987 119.950 0.094 0.000 3.152 289 F HA 0.381 6.082 4.527 1.956 0.000 0.367 289 F C -0.511 175.389 175.800 0.167 0.000 1.272 289 F CA -0.334 57.781 58.000 0.191 0.000 1.172 289 F CB 1.001 40.157 39.000 0.259 0.000 1.552 289 F HN 0.663 nan 8.300 nan 0.000 0.616 290 T N 1.848 116.394 114.554 -0.014 0.000 2.906 290 T HA 0.931 6.455 4.350 1.956 0.000 0.295 290 T C -0.884 173.779 174.700 -0.062 0.000 1.075 290 T CA -0.780 61.298 62.100 -0.036 0.000 1.005 290 T CB 1.924 70.844 68.868 0.086 0.000 1.136 290 T HN 0.919 nan 8.240 nan 0.000 0.498 291 A N 1.624 124.447 122.820 0.006 0.000 2.303 291 A HA 0.854 6.347 4.320 1.956 0.000 0.320 291 A C 0.091 177.754 177.584 0.132 0.000 1.192 291 A CA -0.639 51.466 52.037 0.112 0.000 0.821 291 A CB 0.537 19.647 19.000 0.184 0.000 1.188 291 A HN 1.809 nan 8.150 nan 0.000 0.492 292 V N -0.597 119.403 119.914 0.144 0.000 3.182 292 V HA 0.890 6.184 4.120 1.956 0.000 0.308 292 V C -0.430 175.728 176.094 0.107 0.000 1.240 292 V CA -0.689 61.688 62.300 0.129 0.000 1.063 292 V CB 1.608 33.486 31.823 0.093 0.000 1.076 292 V HN 0.677 nan 8.190 nan 0.000 0.446 293 T N 2.504 117.126 114.554 0.113 0.000 2.833 293 T HA 0.692 6.216 4.350 1.956 0.000 0.297 293 T C -0.552 174.202 174.700 0.090 0.000 1.015 293 T CA 0.077 62.235 62.100 0.096 0.000 0.963 293 T CB 0.574 69.504 68.868 0.103 0.000 0.955 293 T HN 0.624 nan 8.240 nan 0.000 0.449 294 I N 2.924 123.490 120.570 -0.006 0.000 2.389 294 I HA 0.295 5.639 4.170 1.956 0.000 0.288 294 I C 0.259 176.390 176.117 0.025 0.000 0.999 294 I CA -0.623 60.647 61.300 -0.049 0.000 1.129 294 I CB 1.205 39.066 38.000 -0.231 0.000 1.288 294 I HN 0.617 nan 8.210 nan 0.000 0.444 295 E N 4.739 124.979 120.200 0.067 0.000 2.389 295 E HA -0.256 5.268 4.350 1.956 0.000 0.243 295 E C 1.025 177.653 176.600 0.045 0.000 1.154 295 E CA 0.897 57.325 56.400 0.047 0.000 0.723 295 E CB -1.424 28.286 29.700 0.016 0.000 1.261 295 E HN 1.224 nan 8.360 nan 0.000 0.390 296 G N -0.330 108.505 108.800 0.058 0.000 2.168 296 G HA2 -0.349 4.785 3.960 1.956 0.000 0.263 296 G HA3 -0.349 4.785 3.960 1.956 0.000 0.263 296 G C 0.343 175.276 174.900 0.056 0.000 0.977 296 G CA 0.880 46.011 45.100 0.051 0.000 0.659 296 G HN 0.333 nan 8.290 nan 0.000 0.533 297 M N 0.607 120.247 119.600 0.067 0.000 2.167 297 M HA 0.525 6.179 4.480 1.956 0.000 0.333 297 M C 0.239 176.609 176.300 0.116 0.000 1.030 297 M CA -0.905 54.454 55.300 0.098 0.000 0.963 297 M CB 1.612 34.285 32.600 0.122 0.000 1.589 297 M HN -0.115 nan 8.290 nan 0.000 0.431 298 R N 2.795 123.367 120.500 0.120 0.000 2.401 298 R HA 0.473 5.987 4.340 1.956 0.000 0.299 298 R C -0.359 176.174 176.300 0.388 0.000 1.064 298 R CA -0.021 56.169 56.100 0.150 0.000 1.000 298 R CB 0.533 30.802 30.300 -0.052 0.000 0.973 298 R HN 0.768 nan 8.270 nan 0.000 0.438 299 V N 0.139 120.293 119.914 0.401 0.000 3.206 299 V HA 0.611 5.905 4.120 1.956 0.000 0.305 299 V C -0.407 175.859 176.094 0.287 0.000 1.257 299 V CA -1.282 61.259 62.300 0.401 0.000 1.057 299 V CB 2.681 34.658 31.823 0.256 0.000 1.075 299 V HN 0.567 nan 8.190 nan 0.000 0.443 300 M N 2.278 121.958 119.600 0.134 0.000 2.364 300 M HA 0.640 6.294 4.480 1.956 0.000 0.334 300 M C -1.300 175.115 176.300 0.191 0.000 1.107 300 M CA -0.423 54.914 55.300 0.062 0.000 0.988 300 M CB 1.986 34.516 32.600 -0.116 0.000 1.673 300 M HN 0.565 nan 8.290 nan 0.000 0.441 301 L N 3.147 124.483 121.223 0.188 0.000 2.322 301 L HA 0.646 6.160 4.340 1.956 0.000 0.281 301 L C -1.218 175.889 176.870 0.395 0.000 1.014 301 L CA -0.547 54.452 54.840 0.266 0.000 0.815 301 L CB 1.510 43.670 42.059 0.167 0.000 1.247 301 L HN 0.569 nan 8.230 nan 0.000 0.421 302 F N 2.134 122.242 119.950 0.264 0.000 2.556 302 F HA 0.647 6.347 4.527 1.956 0.000 0.314 302 F C -0.235 175.647 175.800 0.136 0.000 1.106 302 F CA -0.328 57.772 58.000 0.166 0.000 0.911 302 F CB 2.040 40.981 39.000 -0.098 0.000 1.190 302 F HN 0.472 nan 8.300 nan 0.000 0.448 303 T N 2.647 116.729 114.554 -0.788 0.000 2.885 303 T HA 0.564 6.088 4.350 1.956 0.000 0.285 303 T C -1.400 172.801 174.700 -0.833 0.000 1.019 303 T CA -0.603 61.162 62.100 -0.558 0.000 1.010 303 T CB 1.765 70.477 68.868 -0.260 0.000 1.022 303 T HN 0.834 nan 8.240 nan 0.000 0.466 304 H N 1.386 120.207 119.070 -0.415 0.000 3.139 304 H HA 0.338 6.068 4.556 1.956 0.000 0.325 304 H C -3.291 172.021 175.328 -0.027 0.000 1.146 304 H CA -1.206 54.703 56.048 -0.230 0.000 1.351 304 H CB 2.473 32.117 29.762 -0.196 0.000 2.005 304 H HN 0.470 nan 8.280 nan 0.000 0.517 305 P HA 0.120 nan 4.420 nan 0.000 0.274 305 P C 0.961 178.420 177.300 0.266 0.000 1.231 305 P CA -0.335 62.811 63.100 0.077 0.000 0.790 305 P CB 1.559 33.245 31.700 -0.023 0.000 0.951 306 L N 0.573 121.871 121.223 0.126 0.000 2.270 306 L HA -0.008 5.505 4.340 1.956 0.000 0.210 306 L C 0.779 177.778 176.870 0.216 0.000 1.104 306 L CA 0.623 55.567 54.840 0.173 0.000 0.804 306 L CB -0.788 41.278 42.059 0.013 0.000 0.937 306 L HN 0.480 nan 8.230 nan 0.000 0.450 307 N N -0.386 118.392 118.700 0.129 0.000 2.738 307 N HA -0.252 5.662 4.740 1.956 0.000 0.249 307 N C 0.549 176.219 175.510 0.267 0.000 1.047 307 N CA 0.357 53.499 53.050 0.153 0.000 0.707 307 N CB -1.467 37.100 38.487 0.133 0.000 0.937 307 N HN 0.304 nan 8.380 nan 0.000 0.545 308 F N 0.165 120.141 119.950 0.042 0.000 2.171 308 F HA -0.190 5.510 4.527 1.956 0.000 0.300 308 F C 2.085 177.899 175.800 0.023 0.000 1.090 308 F CA 0.961 58.980 58.000 0.033 0.000 1.293 308 F CB 0.039 39.056 39.000 0.029 0.000 1.013 308 F HN 0.221 nan 8.300 nan 0.000 0.486 309 K N 0.360 120.894 120.400 0.224 0.000 2.097 309 K HA 0.059 5.553 4.320 1.956 0.000 0.206 309 K C 1.035 177.686 176.600 0.084 0.000 1.049 309 K CA 0.676 57.038 56.287 0.125 0.000 0.933 309 K CB -0.521 32.034 32.500 0.091 0.000 0.717 309 K HN 0.398 nan 8.250 nan 0.000 0.442 310 G N 0.555 109.398 108.800 0.072 0.000 2.655 310 G HA2 -0.228 4.905 3.960 1.956 0.000 0.680 310 G HA3 -0.228 4.905 3.960 1.956 0.000 0.680 310 G C -0.561 174.329 174.900 -0.016 0.000 1.302 310 G CA -0.329 44.784 45.100 0.023 0.000 0.872 310 G HN 0.300 nan 8.290 nan 0.000 0.540 311 R N -2.098 118.335 120.500 -0.112 0.000 3.815 311 R HA -0.227 5.287 4.340 1.956 0.000 0.470 311 R C 1.083 177.194 176.300 -0.314 0.000 0.241 311 R CA 2.239 58.180 56.100 -0.266 0.000 1.481 311 R CB -1.292 29.024 30.300 0.026 0.000 0.988 311 R HN 0.807 nan 8.270 nan 0.000 0.570 312 W N 1.210 122.537 121.300 0.045 0.000 3.316 312 W HA 0.202 6.035 4.660 1.955 0.000 0.327 312 W C 1.604 178.134 176.519 0.017 0.000 1.232 312 W CA -0.120 57.241 57.345 0.026 0.000 1.805 312 W CB -0.182 29.290 29.460 0.020 0.000 1.090 312 W HN 0.359 nan 8.180 nan 0.000 0.654 313 L N 0.874 122.199 121.223 0.170 0.000 1.990 313 L HA -0.178 5.336 4.340 1.956 0.000 0.213 313 L C 1.168 178.070 176.870 0.054 0.000 1.072 313 L CA 1.561 56.459 54.840 0.095 0.000 0.755 313 L CB -0.674 41.428 42.059 0.071 0.000 0.889 313 L HN -0.032 nan 8.230 nan 0.000 0.432 314 R N 1.009 121.539 120.500 0.050 0.000 3.267 314 R HA -0.139 5.375 4.340 1.956 0.000 0.254 314 R C -0.333 175.964 176.300 -0.006 0.000 0.993 314 R CA 0.603 56.720 56.100 0.029 0.000 0.670 314 R CB -1.898 28.421 30.300 0.031 0.000 1.125 314 R HN 0.630 nan 8.270 nan 0.000 0.434 315 D N 0.802 121.195 120.400 -0.011 0.000 2.360 315 D HA 0.144 5.958 4.640 1.956 0.000 0.242 315 D C 0.013 176.245 176.300 -0.112 0.000 1.184 315 D CA -0.454 53.511 54.000 -0.057 0.000 0.930 315 D CB 0.522 41.289 40.800 -0.055 0.000 1.161 315 D HN 0.260 nan 8.370 nan 0.000 0.447 316 R N -0.895 119.512 120.500 -0.154 0.000 3.125 316 R HA -0.194 5.320 4.340 1.956 0.000 0.258 316 R C -0.574 175.635 176.300 -0.152 0.000 0.968 316 R CA -0.215 55.762 56.100 -0.206 0.000 0.656 316 R CB -1.915 28.153 30.300 -0.386 0.000 1.251 316 R HN 0.457 nan 8.270 nan 0.000 0.428 317 L N 1.799 122.926 121.223 -0.161 0.000 2.562 317 L HA 0.103 5.617 4.340 1.956 0.000 0.271 317 L C -0.025 176.756 176.870 -0.148 0.000 1.167 317 L CA 0.692 55.432 54.840 -0.166 0.000 0.917 317 L CB 0.395 42.276 42.059 -0.298 0.000 1.187 317 L HN 0.187 nan 8.230 nan 0.000 0.482 318 N N 3.805 122.458 118.700 -0.078 0.000 2.321 318 N HA 0.605 6.518 4.740 1.956 0.000 0.299 318 N C -1.399 174.035 175.510 -0.127 0.000 1.048 318 N CA -0.545 52.429 53.050 -0.125 0.000 0.836 318 N CB 1.737 40.163 38.487 -0.100 0.000 1.269 318 N HN 0.554 nan 8.380 nan 0.000 0.486 319 L N 1.955 123.042 121.223 -0.227 0.000 2.325 319 L HA 0.720 6.233 4.340 1.956 0.000 0.278 319 L C -1.673 175.071 176.870 -0.209 0.000 1.023 319 L CA -0.398 54.380 54.840 -0.103 0.000 0.811 319 L CB 0.623 42.653 42.059 -0.049 0.000 1.249 319 L HN 0.551 nan 8.230 nan 0.000 0.431 320 W N 5.144 126.562 121.300 0.196 0.000 2.936 320 W HA 0.634 6.468 4.660 1.957 0.000 0.338 320 W C -1.333 175.396 176.519 0.350 0.000 1.121 320 W CA -0.591 56.953 57.345 0.331 0.000 1.209 320 W CB 1.763 31.537 29.460 0.524 0.000 1.420 320 W HN 0.384 nan 8.180 nan 0.000 0.516 321 L N 2.825 124.429 121.223 0.636 0.000 2.356 321 L HA 0.837 6.351 4.340 1.956 0.000 0.277 321 L C -0.466 176.781 176.870 0.627 0.000 0.996 321 L CA -0.022 55.121 54.840 0.505 0.000 0.822 321 L CB 1.775 44.049 42.059 0.358 0.000 1.256 321 L HN 0.371 nan 8.230 nan 0.000 0.413 322 T N 1.534 116.393 114.554 0.510 0.000 2.916 322 T HA 0.428 5.952 4.350 1.956 0.000 0.305 322 T C -0.568 174.300 174.700 0.281 0.000 1.119 322 T CA -0.309 62.056 62.100 0.441 0.000 1.008 322 T CB 1.157 70.207 68.868 0.303 0.000 1.129 322 T HN 0.736 nan 8.240 nan 0.000 0.480 323 D N 2.955 123.486 120.400 0.219 0.000 2.463 323 D HA 0.167 5.980 4.640 1.956 0.000 0.224 323 D C 0.776 177.055 176.300 -0.036 0.000 1.174 323 D CA -0.285 53.811 54.000 0.160 0.000 0.829 323 D CB -0.657 40.304 40.800 0.269 0.000 0.993 323 D HN 0.792 nan 8.370 nan 0.000 0.497 324 N N -0.338 118.229 118.700 -0.222 0.000 2.878 324 N HA -0.254 5.660 4.740 1.956 0.000 0.247 324 N C 0.336 175.750 175.510 -0.161 0.000 1.021 324 N CA 1.084 53.979 53.050 -0.258 0.000 0.873 324 N CB -0.371 37.912 38.487 -0.340 0.000 1.128 324 N HN 0.425 nan 8.380 nan 0.000 0.571 325 Q N -0.612 119.079 119.800 -0.183 0.000 2.462 325 Q HA 0.222 5.736 4.340 1.956 0.000 0.194 325 Q C -0.150 175.699 176.000 -0.252 0.000 0.694 325 Q CA -0.141 55.504 55.803 -0.263 0.000 0.873 325 Q CB 0.476 29.029 28.738 -0.309 0.000 1.261 325 Q HN 0.133 nan 8.270 nan 0.000 0.531 326 R N 0.882 121.175 120.500 -0.346 0.000 2.457 326 R HA 0.516 6.030 4.340 1.956 0.000 0.284 326 R C -0.636 175.691 176.300 0.044 0.000 1.024 326 R CA 0.140 56.091 56.100 -0.248 0.000 1.025 326 R CB 1.017 30.877 30.300 -0.733 0.000 1.063 326 R HN 0.127 nan 8.270 nan 0.000 0.493 327 I N 2.352 123.073 120.570 0.252 0.000 2.468 327 I HA 0.244 5.588 4.170 1.956 0.000 0.285 327 I C -1.300 175.178 176.117 0.601 0.000 1.039 327 I CA -0.873 60.667 61.300 0.400 0.000 1.074 327 I CB 1.371 39.466 38.000 0.159 0.000 1.228 327 I HN 0.540 nan 8.210 nan 0.000 0.436 328 Y N 6.385 127.063 120.300 0.629 0.000 2.352 328 Y HA 0.414 6.138 4.550 1.956 0.000 0.339 328 Y C -0.027 176.118 175.900 0.409 0.000 0.992 328 Y CA -0.672 57.739 58.100 0.517 0.000 1.100 328 Y CB 1.336 40.075 38.460 0.465 0.000 1.192 328 Y HN 0.511 nan 8.280 nan 0.000 0.458 329 N N 4.929 123.267 118.700 -0.604 0.000 2.439 329 N HA 0.102 6.016 4.740 1.956 0.000 0.243 329 N C 0.305 175.343 175.510 -0.786 0.000 1.088 329 N CA 0.168 52.679 53.050 -0.899 0.000 0.940 329 N CB 0.945 38.949 38.487 -0.805 0.000 1.180 329 N HN 0.640 nan 8.380 nan 0.000 0.505 330 V N 2.239 121.938 119.914 -0.359 0.000 2.453 330 V HA 0.194 5.488 4.120 1.956 0.000 0.247 330 V C 1.446 177.460 176.094 -0.135 0.000 1.048 330 V CA 1.545 63.829 62.300 -0.027 0.000 1.049 330 V CB -1.309 30.555 31.823 0.068 0.000 0.672 330 V HN 0.885 nan 8.190 nan 0.000 0.457 331 G N -0.887 107.748 108.800 -0.276 0.000 2.346 331 G HA2 0.015 5.149 3.960 1.956 0.000 0.294 331 G HA3 0.015 5.149 3.960 1.956 0.000 0.294 331 G C -0.978 173.798 174.900 -0.207 0.000 1.294 331 G CA -0.265 44.699 45.100 -0.226 0.000 0.962 331 G HN 0.240 nan 8.290 nan 0.000 0.508 332 Q N -0.368 119.338 119.800 -0.155 0.000 2.279 332 Q HA 0.541 6.055 4.340 1.956 0.000 0.256 332 Q C 0.767 176.697 176.000 -0.117 0.000 0.937 332 Q CA -0.427 55.289 55.803 -0.145 0.000 0.933 332 Q CB 1.463 30.121 28.738 -0.133 0.000 1.189 332 Q HN 0.462 nan 8.270 nan 0.000 0.417 333 V N 2.639 122.472 119.914 -0.134 0.000 2.599 333 V HA -0.068 5.225 4.120 1.956 0.000 0.245 333 V C 0.886 176.925 176.094 -0.091 0.000 1.046 333 V CA 1.273 63.507 62.300 -0.109 0.000 1.065 333 V CB 0.134 31.870 31.823 -0.144 0.000 0.703 333 V HN 0.866 nan 8.190 nan 0.000 0.464 334 S N 0.267 115.866 115.700 -0.169 0.000 2.624 334 S HA 0.518 6.162 4.470 1.956 0.000 0.263 334 S C -0.370 174.212 174.600 -0.030 0.000 1.287 334 S CA -0.425 57.718 58.200 -0.094 0.000 0.990 334 S CB 0.970 64.072 63.200 -0.163 0.000 0.950 334 S HN 0.219 nan 8.310 nan 0.000 0.561 335 I N 1.837 122.416 120.570 0.015 0.000 2.336 335 I HA 0.557 5.901 4.170 1.956 0.000 0.292 335 I C 1.217 177.327 176.117 -0.011 0.000 0.991 335 I CA -0.036 61.266 61.300 0.004 0.000 1.227 335 I CB 0.533 38.547 38.000 0.023 0.000 1.366 335 I HN 1.147 nan 8.210 nan 0.000 0.466 336 G N 5.756 114.543 108.800 -0.022 0.000 2.564 336 G HA2 -0.320 4.814 3.960 1.956 0.000 0.273 336 G HA3 -0.320 4.814 3.960 1.956 0.000 0.273 336 G C 0.270 175.148 174.900 -0.036 0.000 1.242 336 G CA 0.455 45.543 45.100 -0.021 0.000 0.951 336 G HN 0.896 nan 8.290 nan 0.000 0.564 337 D N 1.650 122.036 120.400 -0.023 0.000 2.370 337 D HA 0.155 5.969 4.640 1.956 0.000 0.230 337 D C 0.992 177.276 176.300 -0.027 0.000 1.143 337 D CA 0.719 54.702 54.000 -0.029 0.000 0.834 337 D CB -0.703 40.097 40.800 0.001 0.000 0.944 337 D HN 0.985 nan 8.370 nan 0.000 0.504 338 E N 0.199 120.385 120.200 -0.024 0.000 2.418 338 E HA 0.009 5.533 4.350 1.956 0.000 0.261 338 E C -0.320 176.263 176.600 -0.029 0.000 1.070 338 E CA -0.421 55.967 56.400 -0.019 0.000 0.931 338 E CB 0.343 30.044 29.700 0.001 0.000 0.954 338 E HN -0.047 nan 8.360 nan 0.000 0.439 339 N N 1.562 120.241 118.700 -0.036 0.000 2.458 339 N HA 0.085 5.999 4.740 1.956 0.000 0.270 339 N C -0.978 174.513 175.510 -0.031 0.000 1.102 339 N CA -0.128 52.897 53.050 -0.042 0.000 0.967 339 N CB 1.244 39.691 38.487 -0.065 0.000 1.078 339 N HN 0.568 nan 8.380 nan 0.000 0.471 340 S N -0.597 115.089 115.700 -0.023 0.000 2.413 340 S HA 0.518 6.162 4.470 1.956 0.000 0.170 340 S C 0.414 174.998 174.600 -0.027 0.000 1.294 340 S CA -0.809 57.395 58.200 0.006 0.000 1.201 340 S CB 0.665 63.839 63.200 -0.043 0.000 1.328 340 S HN 0.520 nan 8.310 nan 0.000 0.418 341 A N 1.978 124.782 122.820 -0.025 0.000 1.843 341 A HA 0.420 5.914 4.320 1.956 0.000 0.213 341 A C 0.124 177.790 177.584 0.137 0.000 1.239 341 A CA 0.824 52.835 52.037 -0.042 0.000 0.606 341 A CB -0.430 18.421 19.000 -0.247 0.000 0.903 341 A HN 0.696 nan 8.150 nan 0.000 0.455 342 Y N 0.470 120.776 120.300 0.011 0.000 2.310 342 Y HA 0.563 6.288 4.550 1.957 0.000 0.326 342 Y C 0.627 176.538 175.900 0.019 0.000 1.151 342 Y CA -1.340 56.751 58.100 -0.016 0.000 1.195 342 Y CB 0.924 39.379 38.460 -0.008 0.000 1.210 342 Y HN 0.404 nan 8.280 nan 0.000 0.483 343 S N -0.024 115.768 115.700 0.152 0.000 2.596 343 S HA 0.761 6.405 4.470 1.956 0.000 0.270 343 S C -1.044 173.606 174.600 0.084 0.000 1.155 343 S CA -0.949 57.320 58.200 0.115 0.000 0.827 343 S CB 2.165 65.387 63.200 0.038 0.000 1.130 343 S HN 0.492 nan 8.310 nan 0.000 0.467 344 S N 0.782 116.551 115.700 0.114 0.000 2.720 344 S HA 0.565 6.209 4.470 1.956 0.000 0.278 344 S C -1.323 173.365 174.600 0.148 0.000 1.172 344 S CA -0.503 57.770 58.200 0.121 0.000 1.019 344 S CB 0.844 64.124 63.200 0.133 0.000 1.049 344 S HN 0.812 nan 8.310 nan 0.000 0.483 345 V N 5.633 125.631 119.914 0.139 0.000 2.439 345 V HA 0.618 5.912 4.120 1.956 0.000 0.282 345 V C -0.222 175.997 176.094 0.208 0.000 1.039 345 V CA -0.670 61.727 62.300 0.161 0.000 0.913 345 V CB 1.189 33.089 31.823 0.128 0.000 0.983 345 V HN 0.755 nan 8.190 nan 0.000 0.460 346 L N 5.506 126.890 121.223 0.268 0.000 2.365 346 L HA 0.607 6.121 4.340 1.956 0.000 0.273 346 L C -1.319 175.790 176.870 0.397 0.000 1.000 346 L CA -0.502 54.526 54.840 0.313 0.000 0.819 346 L CB 1.752 44.001 42.059 0.316 0.000 1.284 346 L HN 0.631 nan 8.230 nan 0.000 0.418 347 Y N 5.266 125.688 120.300 0.202 0.000 2.356 347 Y HA 0.595 6.319 4.550 1.956 0.000 0.334 347 Y C -0.937 175.076 175.900 0.189 0.000 0.958 347 Y CA -0.559 57.647 58.100 0.175 0.000 1.196 347 Y CB 0.772 39.300 38.460 0.114 0.000 1.137 347 Y HN 0.714 nan 8.280 nan 0.000 0.485 348 K N 5.554 125.885 120.400 -0.116 0.000 2.535 348 K HA 0.288 5.782 4.320 1.956 0.000 0.250 348 K C -1.103 175.400 176.600 -0.161 0.000 0.948 348 K CA -0.450 55.779 56.287 -0.096 0.000 0.796 348 K CB 1.058 33.605 32.500 0.078 0.000 1.216 348 K HN 0.726 nan 8.250 nan 0.000 0.432 349 D N 3.672 123.942 120.400 -0.216 0.000 2.708 349 D HA -0.194 5.620 4.640 1.956 0.000 0.236 349 D C -0.386 175.794 176.300 -0.200 0.000 1.146 349 D CA 1.920 55.830 54.000 -0.149 0.000 0.662 349 D CB -0.804 39.971 40.800 -0.042 0.000 1.059 349 D HN 1.010 nan 8.370 nan 0.000 0.428 350 D N -1.295 118.832 120.400 -0.454 0.000 2.870 350 D HA -0.197 5.617 4.640 1.956 0.000 0.228 350 D C -0.619 175.615 176.300 -0.110 0.000 1.147 350 D CA 1.191 55.031 54.000 -0.266 0.000 0.757 350 D CB -0.048 40.744 40.800 -0.013 0.000 1.091 350 D HN 0.311 nan 8.370 nan 0.000 0.429 351 K N -0.235 120.043 120.400 -0.204 0.000 2.435 351 K HA 0.668 6.162 4.320 1.956 0.000 0.251 351 K C -0.727 175.763 176.600 -0.183 0.000 0.954 351 K CA -1.016 55.172 56.287 -0.165 0.000 0.820 351 K CB 2.012 34.402 32.500 -0.183 0.000 1.292 351 K HN 0.080 nan 8.250 nan 0.000 0.436 352 L N 2.236 123.274 121.223 -0.309 0.000 2.341 352 L HA 0.514 6.028 4.340 1.956 0.000 0.278 352 L C -1.647 174.951 176.870 -0.454 0.000 1.005 352 L CA -0.380 54.391 54.840 -0.115 0.000 0.818 352 L CB 0.971 43.053 42.059 0.038 0.000 1.259 352 L HN 0.486 nan 8.230 nan 0.000 0.418 353 Y N 2.934 123.264 120.300 0.051 0.000 2.545 353 Y HA 0.672 6.395 4.550 1.956 0.000 0.348 353 Y C -0.419 175.460 175.900 -0.035 0.000 1.002 353 Y CA -0.746 57.306 58.100 -0.081 0.000 1.039 353 Y CB 2.049 40.440 38.460 -0.116 0.000 1.271 353 Y HN 0.668 nan 8.280 nan 0.000 0.467 354 C N 3.282 122.609 119.300 0.044 0.000 2.481 354 C HA 0.720 6.354 4.460 1.956 0.000 0.324 354 C C -1.527 173.528 174.990 0.107 0.000 1.170 354 C CA -0.763 58.322 59.018 0.111 0.000 1.361 354 C CB 0.073 27.891 27.740 0.130 0.000 1.977 354 C HN 0.808 nan 8.230 nan 0.000 0.459 355 L N 7.138 128.473 121.223 0.188 0.000 2.262 355 L HA 0.733 6.247 4.340 1.956 0.000 0.288 355 L C -0.207 176.767 176.870 0.173 0.000 1.035 355 L CA 0.642 55.595 54.840 0.187 0.000 0.820 355 L CB 0.395 42.591 42.059 0.228 0.000 1.204 355 L HN 0.957 nan 8.230 nan 0.000 0.424 356 H N 1.324 120.435 119.070 0.068 0.000 2.980 356 H HA 0.588 6.317 4.556 1.956 0.000 0.367 356 H C -1.216 174.141 175.328 0.047 0.000 1.206 356 H CA -0.990 55.087 56.048 0.050 0.000 1.126 356 H CB 0.877 30.660 29.762 0.034 0.000 1.838 356 H HN 0.523 nan 8.280 nan 0.000 0.552 357 E N 1.350 121.700 120.200 0.250 0.000 2.354 357 E HA 0.299 5.823 4.350 1.956 0.000 0.269 357 E C -0.242 176.483 176.600 0.208 0.000 1.036 357 E CA -0.380 56.129 56.400 0.183 0.000 0.876 357 E CB 1.163 30.967 29.700 0.173 0.000 1.009 357 E HN 0.549 nan 8.360 nan 0.000 0.416 358 I N 0.243 120.867 120.570 0.089 0.000 2.509 358 I HA 0.439 5.783 4.170 1.956 0.000 0.293 358 I C -0.776 175.284 176.117 -0.096 0.000 1.020 358 I CA -0.762 60.554 61.300 0.028 0.000 1.088 358 I CB 1.864 39.875 38.000 0.018 0.000 1.267 358 I HN 0.321 nan 8.210 nan 0.000 0.430 359 N N 4.325 122.900 118.700 -0.209 0.000 2.448 359 N HA 0.417 6.331 4.740 1.956 0.000 0.279 359 N C -1.513 173.828 175.510 -0.283 0.000 1.025 359 N CA -0.314 52.451 53.050 -0.475 0.000 0.898 359 N CB 1.624 39.628 38.487 -0.805 0.000 1.303 359 N HN 0.728 nan 8.380 nan 0.000 0.495 360 S N 2.593 118.154 115.700 -0.232 0.000 2.519 360 S HA 0.308 5.952 4.470 1.956 0.000 0.309 360 S C -0.092 174.431 174.600 -0.128 0.000 1.100 360 S CA -0.636 57.480 58.200 -0.140 0.000 1.059 360 S CB 1.000 64.147 63.200 -0.087 0.000 1.008 360 S HN 0.749 nan 8.310 nan 0.000 0.478 361 N N 2.994 121.642 118.700 -0.087 0.000 2.716 361 N HA -0.156 5.758 4.740 1.956 0.000 0.250 361 N C -0.513 174.983 175.510 -0.023 0.000 1.033 361 N CA 1.047 54.072 53.050 -0.042 0.000 0.727 361 N CB -0.798 37.677 38.487 -0.020 0.000 0.950 361 N HN 0.760 nan 8.380 nan 0.000 0.541 362 E N -3.559 116.592 120.200 -0.082 0.000 2.637 362 E HA -0.197 5.327 4.350 1.956 0.000 0.265 362 E C -0.622 176.069 176.600 0.152 0.000 1.073 362 E CA 0.843 57.255 56.400 0.021 0.000 0.778 362 E CB -1.884 27.905 29.700 0.147 0.000 1.362 362 E HN 0.394 nan 8.360 nan 0.000 0.413 363 V N 0.986 120.869 119.914 -0.052 0.000 2.407 363 V HA 0.439 5.733 4.120 1.956 0.000 0.291 363 V C -0.345 175.684 176.094 -0.108 0.000 1.018 363 V CA -0.750 61.549 62.300 -0.001 0.000 0.842 363 V CB 1.014 32.748 31.823 -0.149 0.000 0.996 363 V HN 0.066 nan 8.190 nan 0.000 0.426 364 Y N 1.772 122.070 120.300 -0.003 0.000 2.352 364 Y HA 0.691 6.416 4.550 1.957 0.000 0.339 364 Y C 0.704 176.648 175.900 0.073 0.000 0.992 364 Y CA -0.406 57.703 58.100 0.016 0.000 1.100 364 Y CB 2.215 40.676 38.460 0.002 0.000 1.192 364 Y HN 0.605 nan 8.280 nan 0.000 0.458 365 S N 2.944 118.752 115.700 0.181 0.000 2.704 365 S HA 0.728 6.372 4.470 1.956 0.000 0.305 365 S C -0.987 173.684 174.600 0.117 0.000 1.107 365 S CA -0.904 57.405 58.200 0.182 0.000 0.993 365 S CB 1.124 64.376 63.200 0.086 0.000 1.110 365 S HN 0.454 nan 8.310 nan 0.000 0.534 366 L N 2.137 123.402 121.223 0.070 0.000 2.349 366 L HA 0.566 6.080 4.340 1.956 0.000 0.278 366 L C -0.548 176.320 176.870 -0.004 0.000 0.996 366 L CA -0.970 53.864 54.840 -0.010 0.000 0.825 366 L CB 1.538 43.515 42.059 -0.136 0.000 1.243 366 L HN 0.455 nan 8.230 nan 0.000 0.412 367 V N -0.081 119.760 119.914 -0.122 0.000 2.539 367 V HA 0.505 5.799 4.120 1.956 0.000 0.292 367 V C -0.751 175.331 176.094 -0.020 0.000 1.045 367 V CA -0.573 61.658 62.300 -0.115 0.000 0.945 367 V CB 1.734 33.404 31.823 -0.255 0.000 0.993 367 V HN 0.554 nan 8.190 nan 0.000 0.464 368 F N 4.107 124.021 119.950 -0.059 0.000 2.375 368 F HA 0.834 6.534 4.527 1.956 0.000 0.361 368 F C 0.256 176.119 175.800 0.105 0.000 1.117 368 F CA -0.489 57.540 58.000 0.048 0.000 1.037 368 F CB 0.533 39.582 39.000 0.082 0.000 1.192 368 F HN 0.968 nan 8.300 nan 0.000 0.452 369 A N 6.410 129.059 122.820 -0.285 0.000 2.337 369 A HA 0.802 6.295 4.320 1.956 0.000 0.331 369 A C -0.711 176.724 177.584 -0.249 0.000 1.137 369 A CA -0.956 50.980 52.037 -0.169 0.000 0.807 369 A CB 1.090 20.072 19.000 -0.032 0.000 1.250 369 A HN 0.797 nan 8.150 nan 0.000 0.468 370 R N 1.751 122.177 120.500 -0.123 0.000 2.275 370 R HA 0.330 5.844 4.340 1.956 0.000 0.326 370 R C -1.033 175.188 176.300 -0.131 0.000 0.973 370 R CA -0.304 55.709 56.100 -0.144 0.000 0.854 370 R CB 0.901 31.182 30.300 -0.032 0.000 1.156 370 R HN 0.625 nan 8.270 nan 0.000 0.487 371 L N 4.186 125.305 121.223 -0.173 0.000 2.437 371 L HA 0.068 5.581 4.340 1.956 0.000 0.243 371 L C 1.405 178.217 176.870 -0.097 0.000 1.346 371 L CA -0.202 54.577 54.840 -0.103 0.000 1.233 371 L CB 0.051 42.067 42.059 -0.071 0.000 1.436 371 L HN 0.529 nan 8.230 nan 0.000 0.416 372 V N 1.320 121.185 119.914 -0.080 0.000 2.244 372 V HA -0.176 5.117 4.120 1.956 0.000 0.244 372 V C 2.455 178.526 176.094 -0.038 0.000 1.042 372 V CA 2.306 64.570 62.300 -0.060 0.000 1.006 372 V CB -0.580 31.216 31.823 -0.044 0.000 0.641 372 V HN 0.810 nan 8.190 nan 0.000 0.446 373 G N -0.643 108.140 108.800 -0.028 0.000 2.432 373 G HA2 -0.229 4.905 3.960 1.956 0.000 0.219 373 G HA3 -0.229 4.905 3.960 1.956 0.000 0.219 373 G C 1.414 176.303 174.900 -0.019 0.000 1.135 373 G CA 0.896 45.984 45.100 -0.020 0.000 0.767 373 G HN 0.546 nan 8.290 nan 0.000 0.550 374 E N -0.283 119.903 120.200 -0.023 0.000 2.106 374 E HA -0.045 5.478 4.350 1.956 0.000 0.192 374 E C 2.266 178.853 176.600 -0.021 0.000 0.984 374 E CA 0.418 56.808 56.400 -0.017 0.000 0.806 374 E CB -0.256 29.432 29.700 -0.019 0.000 0.750 374 E HN 0.359 nan 8.360 nan 0.000 0.458 375 L N 0.737 121.943 121.223 -0.028 0.000 2.109 375 L HA -0.046 5.468 4.340 1.956 0.000 0.207 375 L C 2.229 179.076 176.870 -0.038 0.000 1.086 375 L CA 1.670 56.493 54.840 -0.028 0.000 0.760 375 L CB -0.276 41.781 42.059 -0.003 0.000 0.910 375 L HN -0.051 nan 8.230 nan 0.000 0.437 376 R N -0.418 120.062 120.500 -0.032 0.000 2.091 376 R HA -0.169 5.345 4.340 1.956 0.000 0.238 376 R C 2.281 178.548 176.300 -0.055 0.000 1.136 376 R CA 2.124 58.201 56.100 -0.037 0.000 0.959 376 R CB -0.367 29.918 30.300 -0.026 0.000 0.856 376 R HN 0.459 nan 8.270 nan 0.000 0.437 377 I N 0.305 120.848 120.570 -0.045 0.000 2.252 377 I HA -0.268 5.076 4.170 1.956 0.000 0.245 377 I C 2.219 178.253 176.117 -0.139 0.000 1.102 377 I CA 1.114 62.382 61.300 -0.054 0.000 1.385 377 I CB -0.167 37.847 38.000 0.022 0.000 1.064 377 I HN 0.209 nan 8.210 nan 0.000 0.414 378 I N 0.713 121.215 120.570 -0.114 0.000 2.163 378 I HA -0.341 5.003 4.170 1.956 0.000 0.243 378 I C 2.547 178.522 176.117 -0.236 0.000 1.085 378 I CA 1.595 62.786 61.300 -0.182 0.000 1.347 378 I CB -0.409 37.521 38.000 -0.116 0.000 1.044 378 I HN 0.164 nan 8.210 nan 0.000 0.408 379 K N 0.014 120.319 120.400 -0.159 0.000 2.063 379 K HA -0.189 5.305 4.320 1.956 0.000 0.208 379 K C 2.368 178.864 176.600 -0.173 0.000 1.048 379 K CA 1.664 57.865 56.287 -0.142 0.000 0.928 379 K CB -0.291 32.162 32.500 -0.079 0.000 0.713 379 K HN 0.206 nan 8.250 nan 0.000 0.442 380 S N 0.684 116.280 115.700 -0.173 0.000 2.359 380 S HA -0.126 5.518 4.470 1.956 0.000 0.224 380 S C 2.048 176.487 174.600 -0.268 0.000 1.035 380 S CA 1.244 59.339 58.200 -0.175 0.000 1.018 380 S CB -0.156 62.963 63.200 -0.134 0.000 0.876 380 S HN 0.077 nan 8.310 nan 0.000 0.448 381 V N 2.353 122.011 119.914 -0.427 0.000 2.295 381 V HA -0.144 5.149 4.120 1.956 0.000 0.246 381 V C 2.392 178.019 176.094 -0.778 0.000 1.049 381 V CA 1.824 63.722 62.300 -0.670 0.000 1.024 381 V CB -0.721 30.454 31.823 -1.080 0.000 0.648 381 V HN 0.488 nan 8.190 nan 0.000 0.447 382 L N -0.464 120.371 121.223 -0.647 0.000 2.079 382 L HA -0.249 5.265 4.340 1.956 0.000 0.210 382 L C 2.620 179.389 176.870 -0.168 0.000 1.081 382 L CA 1.663 56.250 54.840 -0.422 0.000 0.752 382 L CB -0.607 41.307 42.059 -0.242 0.000 0.896 382 L HN 0.363 nan 8.230 nan 0.000 0.433 383 Q N -0.103 119.596 119.800 -0.168 0.000 2.119 383 Q HA -0.123 5.391 4.340 1.956 0.000 0.201 383 Q C 2.325 178.263 176.000 -0.105 0.000 0.972 383 Q CA 1.774 57.514 55.803 -0.106 0.000 0.847 383 Q CB -0.039 28.631 28.738 -0.113 0.000 0.903 383 Q HN 0.335 nan 8.270 nan 0.000 0.433 384 S N -0.528 115.102 115.700 -0.117 0.000 2.348 384 S HA -0.130 5.514 4.470 1.956 0.000 0.221 384 S C 1.280 175.988 174.600 0.180 0.000 1.033 384 S CA 1.139 59.307 58.200 -0.053 0.000 1.010 384 S CB -0.477 62.747 63.200 0.040 0.000 0.891 384 S HN 0.502 nan 8.310 nan 0.000 0.442 385 W N 2.081 123.451 121.300 0.117 0.000 2.318 385 W HA -0.063 5.770 4.660 1.956 0.000 0.313 385 W C 2.385 179.038 176.519 0.223 0.000 1.221 385 W CA 0.674 58.200 57.345 0.300 0.000 1.266 385 W CB -1.204 28.435 29.460 0.299 0.000 1.150 385 W HN 0.310 nan 8.180 nan 0.000 0.496 386 K N 0.097 120.688 120.400 0.318 0.000 2.026 386 K HA -0.200 5.293 4.320 1.956 0.000 0.208 386 K C 1.801 178.463 176.600 0.103 0.000 1.048 386 K CA 1.762 58.161 56.287 0.186 0.000 0.929 386 K CB -0.328 32.229 32.500 0.096 0.000 0.713 386 K HN -0.036 nan 8.250 nan 0.000 0.439 387 N N 0.193 118.868 118.700 -0.042 0.000 2.084 387 N HA -0.170 5.744 4.740 1.956 0.000 0.190 387 N C 1.550 176.971 175.510 -0.148 0.000 1.030 387 N CA 1.558 54.474 53.050 -0.224 0.000 0.849 387 N CB -0.482 37.705 38.487 -0.500 0.000 1.012 387 N HN 0.378 nan 8.380 nan 0.000 0.423 388 W N 1.345 122.714 121.300 0.114 0.000 2.418 388 W HA -0.034 5.800 4.660 1.956 0.000 0.292 388 W C 1.788 178.473 176.519 0.277 0.000 1.213 388 W CA -0.053 57.383 57.345 0.151 0.000 1.283 388 W CB -0.085 29.324 29.460 -0.085 0.000 1.119 388 W HN -0.020 nan 8.180 nan 0.000 0.542 389 D N -0.332 120.362 120.400 0.491 0.000 2.117 389 D HA -0.183 5.631 4.640 1.956 0.000 0.197 389 D C 2.179 178.628 176.300 0.248 0.000 0.987 389 D CA 1.664 55.879 54.000 0.358 0.000 0.829 389 D CB -0.757 40.221 40.800 0.297 0.000 0.961 389 D HN -0.033 nan 8.370 nan 0.000 0.460 390 S N -0.684 115.142 115.700 0.211 0.000 2.368 390 S HA -0.223 5.421 4.470 1.956 0.000 0.224 390 S C 1.942 176.645 174.600 0.173 0.000 1.029 390 S CA 1.491 59.779 58.200 0.145 0.000 0.988 390 S CB -0.249 63.007 63.200 0.094 0.000 0.838 390 S HN 0.398 nan 8.310 nan 0.000 0.462 391 H N 0.970 120.138 119.070 0.163 0.000 2.319 391 H HA 0.009 5.739 4.556 1.956 0.000 0.299 391 H C 1.883 177.328 175.328 0.194 0.000 1.092 391 H CA 2.233 58.407 56.048 0.210 0.000 1.302 391 H CB -0.430 29.574 29.762 0.404 0.000 1.373 391 H HN 0.373 nan 8.280 nan 0.000 0.497 392 L N -0.883 120.406 121.223 0.110 0.000 2.023 392 L HA -0.101 5.413 4.340 1.956 0.000 0.205 392 L C 2.653 179.509 176.870 -0.024 0.000 1.073 392 L CA 1.308 56.136 54.840 -0.021 0.000 0.745 392 L CB -0.532 41.579 42.059 0.087 0.000 0.900 392 L HN 0.226 nan 8.230 nan 0.000 0.435 393 S N -0.550 115.174 115.700 0.039 0.000 2.469 393 S HA -0.129 5.515 4.470 1.956 0.000 0.238 393 S C 2.044 176.647 174.600 0.006 0.000 0.998 393 S CA 1.290 59.506 58.200 0.026 0.000 0.957 393 S CB -0.175 63.056 63.200 0.052 0.000 0.764 393 S HN 0.577 nan 8.310 nan 0.000 0.514 394 S N 0.366 116.065 115.700 -0.002 0.000 2.528 394 S HA 0.223 5.866 4.470 1.956 0.000 0.219 394 S C 0.509 175.091 174.600 -0.031 0.000 0.985 394 S CA -0.299 57.897 58.200 -0.006 0.000 0.914 394 S CB -0.381 62.826 63.200 0.013 0.000 0.776 394 S HN 0.376 nan 8.310 nan 0.000 0.526 395 I N 2.214 122.745 120.570 -0.064 0.000 2.598 395 I HA 0.053 5.397 4.170 1.956 0.000 0.284 395 I C 0.598 176.689 176.117 -0.043 0.000 1.140 395 I CA -0.509 60.750 61.300 -0.069 0.000 1.420 395 I CB 0.460 38.398 38.000 -0.103 0.000 1.387 395 I HN 0.292 nan 8.210 nan 0.000 0.553 396 c N 7.835 126.415 118.600 -0.034 0.000 2.416 396 c HA 0.290 6.033 4.570 1.956 0.000 0.355 396 c C 1.101 175.169 174.090 -0.037 0.000 1.211 396 c CA -0.569 55.743 56.329 -0.029 0.000 1.699 396 c CB -1.300 41.197 42.510 -0.021 0.000 2.310 396 c HN 0.861 nan 8.230 nan 0.000 0.539 397 T N 4.980 119.510 114.554 -0.041 0.000 2.904 397 T HA 0.422 5.945 4.350 1.956 0.000 0.290 397 T C -2.635 172.034 174.700 -0.050 0.000 1.018 397 T CA -1.448 60.621 62.100 -0.051 0.000 1.075 397 T CB 0.818 69.654 68.868 -0.054 0.000 0.986 397 T HN 0.546 nan 8.240 nan 0.000 0.523 398 P HA 0.460 nan 4.420 nan 0.000 0.262 398 P C -0.218 177.054 177.300 -0.048 0.000 1.199 398 P CA 0.786 63.849 63.100 -0.062 0.000 0.763 398 P CB -0.004 31.641 31.700 -0.091 0.000 0.790 410 c N 0.651 119.242 118.600 -0.016 0.000 2.802 410 c HA 0.967 6.711 4.570 1.956 0.000 0.307 410 c C 1.256 175.334 174.090 -0.021 0.000 1.222 410 c CA -0.080 56.237 56.329 -0.020 0.000 1.580 410 c CB 1.518 44.016 42.510 -0.020 0.000 2.119 410 c HN 0.894 nan 8.230 nan 0.000 0.479 411 G N 1.382 110.167 108.800 -0.026 0.000 2.494 411 G HA2 0.569 5.703 3.960 1.956 0.000 0.270 411 G HA3 0.569 5.703 3.960 1.956 0.000 0.270 411 G C -2.735 172.149 174.900 -0.026 0.000 1.423 411 G CA -0.504 44.581 45.100 -0.025 0.000 1.055 411 G HN 0.574 nan 8.290 nan 0.000 0.536 412 P HA 0.369 nan 4.420 nan 0.000 0.272 412 P C -0.118 177.164 177.300 -0.030 0.000 1.223 412 P CA -0.123 62.961 63.100 -0.027 0.000 0.784 412 P CB 0.752 32.434 31.700 -0.031 0.000 0.923 413 A N 2.485 125.290 122.820 -0.025 0.000 2.366 413 A HA 0.240 5.734 4.320 1.956 0.000 0.249 413 A C 0.013 177.582 177.584 -0.025 0.000 1.084 413 A CA -0.432 51.591 52.037 -0.023 0.000 0.794 413 A CB -0.075 18.918 19.000 -0.013 0.000 1.034 413 A HN 0.400 nan 8.150 nan 0.000 0.491 414 V N 1.859 121.759 119.914 -0.023 0.000 2.540 414 V HA 0.132 5.426 4.120 1.956 0.000 0.297 414 V C 1.225 177.324 176.094 0.008 0.000 1.024 414 V CA 0.533 62.825 62.300 -0.014 0.000 1.105 414 V CB 0.719 32.532 31.823 -0.016 0.000 0.938 414 V HN 0.961 nan 8.190 nan 0.000 0.482 415 T N 3.435 117.996 114.554 0.011 0.000 2.869 415 T HA 0.230 5.754 4.350 1.956 0.000 0.295 415 T C 1.020 175.797 174.700 0.129 0.000 0.987 415 T CA 0.183 62.304 62.100 0.035 0.000 1.109 415 T CB 0.804 69.657 68.868 -0.024 0.000 0.932 415 T HN 1.017 nan 8.240 nan 0.000 0.518 416 T N 1.471 116.082 114.554 0.095 0.000 3.044 416 T HA 0.244 5.768 4.350 1.956 0.000 0.260 416 T C 0.447 175.169 174.700 0.037 0.000 1.019 416 T CA -0.300 61.842 62.100 0.070 0.000 0.921 416 T CB -0.006 68.896 68.868 0.056 0.000 1.053 416 T HN 0.373 nan 8.240 nan 0.000 0.533 417 V N 2.516 122.469 119.914 0.065 0.000 2.446 417 V HA 0.491 5.784 4.120 1.956 0.000 0.276 417 V C 1.635 177.760 176.094 0.052 0.000 1.030 417 V CA 0.913 63.230 62.300 0.028 0.000 1.033 417 V CB -0.356 31.474 31.823 0.011 0.000 0.993 417 V HN 0.840 nan 8.190 nan 0.000 0.477 418 G N 4.379 113.153 108.800 -0.043 0.000 2.148 418 G HA2 -0.229 4.905 3.960 1.956 0.000 0.254 418 G HA3 -0.229 4.905 3.960 1.956 0.000 0.254 418 G C -0.125 174.647 174.900 -0.213 0.000 0.981 418 G CA 0.142 45.178 45.100 -0.107 0.000 0.670 418 G HN 0.774 nan 8.290 nan 0.000 0.528 419 L N 1.322 122.343 121.223 -0.338 0.000 2.369 419 L HA 0.612 6.126 4.340 1.956 0.000 0.279 419 L C 1.284 177.735 176.870 -0.698 0.000 1.108 419 L CA 0.332 54.729 54.840 -0.738 0.000 0.852 419 L CB 1.390 43.029 42.059 -0.702 0.000 1.169 419 L HN 0.015 nan 8.230 nan 0.000 0.452 420 V N 4.350 123.887 119.914 -0.627 0.000 2.788 420 V HA 0.455 5.749 4.120 1.956 0.000 0.241 420 V C 1.009 176.918 176.094 -0.309 0.000 1.083 420 V CA 0.797 62.809 62.300 -0.479 0.000 1.103 420 V CB 0.103 31.702 31.823 -0.372 0.000 0.800 420 V HN 0.866 nan 8.190 nan 0.000 0.476 421 G N -1.208 107.489 108.800 -0.172 0.000 2.659 421 G HA2 0.632 5.766 3.960 1.956 0.000 0.296 421 G HA3 0.632 5.766 3.960 1.956 0.000 0.296 421 G C -1.911 173.260 174.900 0.451 0.000 1.369 421 G CA -0.413 44.870 45.100 0.305 0.000 0.937 421 G HN 0.021 nan 8.290 nan 0.000 0.485 422 F N 1.786 121.911 119.950 0.291 0.000 2.787 422 F HA 0.477 6.178 4.527 1.956 0.000 0.340 422 F C -1.339 174.322 175.800 -0.231 0.000 1.232 422 F CA -1.084 56.932 58.000 0.027 0.000 1.051 422 F CB 1.254 40.316 39.000 0.104 0.000 1.330 422 F HN 0.264 nan 8.300 nan 0.000 0.522 423 L N 6.171 127.118 121.223 -0.460 0.000 2.280 423 L HA 0.500 6.014 4.340 1.956 0.000 0.287 423 L C 0.008 176.435 176.870 -0.738 0.000 1.023 423 L CA -0.125 54.106 54.840 -1.014 0.000 0.819 423 L CB 1.459 42.345 42.059 -1.955 0.000 1.212 423 L HN 0.610 nan 8.230 nan 0.000 0.420 424 S N 0.053 115.436 115.700 -0.528 0.000 4.383 424 S HA 0.162 5.806 4.470 1.956 0.000 0.216 424 S C 1.035 175.705 174.600 0.116 0.000 1.122 424 S CA -0.071 57.971 58.200 -0.263 0.000 1.745 424 S CB 0.261 62.972 63.200 -0.815 0.000 1.094 424 S HN 0.798 nan 8.310 nan 0.000 0.754 425 H N 1.497 120.499 119.070 -0.114 0.000 2.357 425 H HA 0.323 6.053 4.556 1.956 0.000 0.301 425 H C 0.504 175.822 175.328 -0.017 0.000 1.082 425 H CA 1.808 57.829 56.048 -0.044 0.000 1.342 425 H CB -0.443 29.281 29.762 -0.063 0.000 1.389 425 H HN 0.247 nan 8.280 nan 0.000 0.511 426 S N 0.285 115.959 115.700 -0.044 0.000 2.533 426 S HA 0.524 6.167 4.470 1.956 0.000 0.282 426 S C -0.249 174.348 174.600 -0.005 0.000 1.304 426 S CA 0.076 58.244 58.200 -0.053 0.000 1.063 426 S CB 1.000 64.208 63.200 0.013 0.000 0.881 426 S HN 0.635 nan 8.310 nan 0.000 0.493 427 A N 2.365 125.142 122.820 -0.071 0.000 2.608 427 A HA 0.802 6.296 4.320 1.956 0.000 0.292 427 A C -0.140 177.404 177.584 -0.066 0.000 1.066 427 A CA -0.786 51.220 52.037 -0.052 0.000 0.676 427 A CB 1.024 19.889 19.000 -0.226 0.000 1.277 427 A HN 0.784 nan 8.150 nan 0.000 0.413 428 T N -1.552 112.980 114.554 -0.036 0.000 2.762 428 T HA 0.511 6.034 4.350 1.956 0.000 0.272 428 T C 0.924 175.596 174.700 -0.046 0.000 0.982 428 T CA -0.197 61.883 62.100 -0.033 0.000 1.013 428 T CB 0.897 69.766 68.868 0.002 0.000 1.309 428 T HN 0.566 nan 8.240 nan 0.000 0.572 429 K N 0.449 120.830 120.400 -0.032 0.000 2.044 429 K HA -0.091 5.403 4.320 1.956 0.000 0.210 429 K C 1.867 178.455 176.600 -0.019 0.000 1.049 429 K CA 2.093 58.360 56.287 -0.033 0.000 0.927 429 K CB -0.477 32.012 32.500 -0.019 0.000 0.713 429 K HN 0.842 nan 8.250 nan 0.000 0.443 430 T N -2.109 112.449 114.554 0.006 0.000 3.132 430 T HA 0.227 5.751 4.350 1.956 0.000 0.274 430 T C -0.127 174.606 174.700 0.056 0.000 1.011 430 T CA -0.535 61.582 62.100 0.028 0.000 0.899 430 T CB 0.337 69.224 68.868 0.032 0.000 1.089 430 T HN -0.032 nan 8.240 nan 0.000 0.543 431 E N 0.281 120.515 120.200 0.057 0.000 2.331 431 E HA 0.276 5.799 4.350 1.956 0.000 0.275 431 E C -1.869 174.820 176.600 0.147 0.000 0.895 431 E CA -0.798 55.665 56.400 0.106 0.000 0.753 431 E CB 1.812 31.570 29.700 0.098 0.000 1.216 431 E HN 0.226 nan 8.360 nan 0.000 0.434 432 W N 3.372 124.644 121.300 -0.046 0.000 2.314 432 W HA 0.251 6.085 4.660 1.957 0.000 0.310 432 W C -0.375 176.078 176.519 -0.110 0.000 1.075 432 W CA -0.951 56.334 57.345 -0.100 0.000 1.253 432 W CB 0.599 29.982 29.460 -0.128 0.000 1.238 432 W HN 0.505 nan 8.180 nan 0.000 0.440 433 E N 3.071 123.393 120.200 0.204 0.000 2.289 433 E HA -0.026 5.498 4.350 1.956 0.000 0.278 433 E C -0.456 176.113 176.600 -0.052 0.000 1.032 433 E CA -0.382 56.059 56.400 0.068 0.000 0.854 433 E CB 0.955 30.702 29.700 0.078 0.000 1.046 433 E HN 0.174 nan 8.360 nan 0.000 0.409 434 D N 2.232 122.656 120.400 0.041 0.000 2.412 434 D HA -0.002 5.812 4.640 1.956 0.000 0.257 434 D C 0.742 177.085 176.300 0.072 0.000 1.217 434 D CA 0.128 54.200 54.000 0.119 0.000 0.897 434 D CB 1.007 42.017 40.800 0.350 0.000 1.132 434 D HN 0.521 nan 8.370 nan 0.000 0.493 435 A N 4.052 126.802 122.820 -0.117 0.000 2.024 435 A HA -0.225 5.269 4.320 1.956 0.000 0.220 435 A C 1.449 179.008 177.584 -0.041 0.000 1.164 435 A CA 1.206 53.059 52.037 -0.307 0.000 0.643 435 A CB -0.664 17.733 19.000 -1.006 0.000 0.806 435 A HN 0.746 nan 8.150 nan 0.000 0.451 436 Y N -1.663 118.822 120.300 0.310 0.000 2.490 436 Y HA 0.230 5.954 4.550 1.957 0.000 0.281 436 Y C 0.963 177.216 175.900 0.590 0.000 1.174 436 Y CA 0.413 58.802 58.100 0.482 0.000 1.295 436 Y CB 0.067 38.670 38.460 0.239 0.000 1.062 436 Y HN 0.332 nan 8.280 nan 0.000 0.522 437 R N -2.527 118.282 120.500 0.514 0.000 3.776 437 R HA -0.253 5.260 4.340 1.956 0.000 0.312 437 R C 0.459 177.120 176.300 0.602 0.000 1.181 437 R CA 0.708 57.095 56.100 0.479 0.000 0.836 437 R CB -2.434 28.097 30.300 0.386 0.000 1.324 437 R HN 0.443 nan 8.270 nan 0.000 0.501 438 C N -1.482 118.151 119.300 0.555 0.000 2.378 438 C HA 0.281 5.915 4.460 1.956 0.000 0.389 438 C C 0.753 175.916 174.990 0.289 0.000 1.394 438 C CA 0.224 59.529 59.018 0.479 0.000 2.275 438 C CB 0.833 28.869 27.740 0.493 0.000 2.567 438 C HN 0.231 nan 8.230 nan 0.000 0.556 439 V N 2.967 123.072 119.914 0.319 0.000 2.567 439 V HA 0.387 5.680 4.120 1.956 0.000 0.298 439 V C -1.303 175.074 176.094 0.471 0.000 1.047 439 V CA -0.452 62.007 62.300 0.265 0.000 0.880 439 V CB 1.459 33.279 31.823 -0.006 0.000 1.009 439 V HN 0.350 nan 8.190 nan 0.000 0.429 440 N N 2.304 121.195 118.700 0.319 0.000 2.476 440 N HA 0.771 6.685 4.740 1.956 0.000 0.275 440 N C -0.026 175.635 175.510 0.250 0.000 1.190 440 N CA -0.239 52.953 53.050 0.237 0.000 0.977 440 N CB 1.906 40.493 38.487 0.166 0.000 1.200 440 N HN 0.860 nan 8.380 nan 0.000 0.515 441 A N -0.039 122.820 122.820 0.066 0.000 2.324 441 A HA 0.566 6.059 4.320 1.956 0.000 0.330 441 A C 0.008 177.687 177.584 0.158 0.000 1.165 441 A CA -0.649 51.448 52.037 0.101 0.000 0.813 441 A CB 0.272 19.195 19.000 -0.129 0.000 1.197 441 A HN 0.638 nan 8.150 nan 0.000 0.484 442 S N 0.999 116.794 115.700 0.158 0.000 2.586 442 S HA 0.693 6.337 4.470 1.956 0.000 0.274 442 S C 0.227 174.913 174.600 0.143 0.000 1.281 442 S CA 0.139 58.416 58.200 0.129 0.000 1.035 442 S CB 1.036 64.292 63.200 0.093 0.000 0.962 442 S HN 1.369 nan 8.310 nan 0.000 0.512 443 T N -2.129 112.504 114.554 0.131 0.000 2.901 443 T HA 0.859 6.382 4.350 1.956 0.000 0.293 443 T C -0.719 174.052 174.700 0.118 0.000 1.084 443 T CA -0.845 61.350 62.100 0.159 0.000 1.008 443 T CB 1.547 70.533 68.868 0.197 0.000 1.170 443 T HN 1.387 nan 8.240 nan 0.000 0.509 444 A N 1.407 124.317 122.820 0.151 0.000 2.520 444 A HA 0.726 6.219 4.320 1.956 0.000 0.298 444 A C -0.204 177.482 177.584 0.170 0.000 1.051 444 A CA -0.981 51.126 52.037 0.117 0.000 0.690 444 A CB 0.660 19.709 19.000 0.081 0.000 1.281 444 A HN 0.977 nan 8.150 nan 0.000 0.402 445 N N -1.074 117.687 118.700 0.102 0.000 2.727 445 N HA -0.170 5.744 4.740 1.956 0.000 0.249 445 N C -0.142 175.415 175.510 0.078 0.000 1.048 445 N CA 1.372 54.475 53.050 0.087 0.000 0.714 445 N CB -1.215 37.334 38.487 0.104 0.000 0.959 445 N HN 1.484 nan 8.380 nan 0.000 0.544 446 A N -0.049 122.763 122.820 -0.013 0.000 2.330 446 A HA 0.618 6.112 4.320 1.956 0.000 0.327 446 A C 0.069 177.482 177.584 -0.286 0.000 1.155 446 A CA -0.643 51.236 52.037 -0.263 0.000 0.803 446 A CB 1.499 20.275 19.000 -0.373 0.000 1.208 446 A HN 0.244 nan 8.150 nan 0.000 0.477 447 E N 2.294 122.274 120.200 -0.366 0.000 2.158 447 E HA 0.366 5.890 4.350 1.956 0.000 0.271 447 E C -0.523 175.865 176.600 -0.354 0.000 0.911 447 E CA -0.680 55.551 56.400 -0.282 0.000 0.767 447 E CB 0.826 30.403 29.700 -0.206 0.000 1.120 447 E HN 0.652 nan 8.360 nan 0.000 0.405 448 R N 2.141 122.462 120.500 -0.297 0.000 2.489 448 R HA 0.194 5.708 4.340 1.956 0.000 0.287 448 R C 0.062 176.228 176.300 -0.223 0.000 1.053 448 R CA -0.074 55.840 56.100 -0.310 0.000 1.036 448 R CB 0.722 30.858 30.300 -0.273 0.000 0.966 448 R HN 0.416 nan 8.270 nan 0.000 0.432 449 V N 0.447 120.236 119.914 -0.209 0.000 3.158 449 V HA 0.558 5.852 4.120 1.956 0.000 0.311 449 V C -2.619 173.478 176.094 0.006 0.000 1.181 449 V CA -3.165 59.080 62.300 -0.091 0.000 1.054 449 V CB 1.901 33.672 31.823 -0.086 0.000 1.085 449 V HN 0.529 nan 8.190 nan 0.000 0.446 450 P HA 0.197 nan 4.420 nan 0.000 0.260 450 P C -0.111 177.303 177.300 0.189 0.000 1.185 450 P CA 0.802 64.010 63.100 0.180 0.000 0.763 450 P CB -0.206 31.538 31.700 0.073 0.000 0.776 451 N N 1.371 120.289 118.700 0.363 0.000 2.741 451 N HA -0.167 5.747 4.740 1.956 0.000 0.250 451 N C 0.561 176.192 175.510 0.201 0.000 1.115 451 N CA 1.731 54.919 53.050 0.231 0.000 0.724 451 N CB -1.449 37.128 38.487 0.150 0.000 1.090 451 N HN 0.721 nan 8.380 nan 0.000 0.558 452 G N -1.316 107.542 108.800 0.097 0.000 2.399 452 G HA2 0.520 5.654 3.960 1.956 0.000 0.256 452 G HA3 0.520 5.654 3.960 1.956 0.000 0.256 452 G C -1.892 172.738 174.900 -0.450 0.000 1.236 452 G CA -0.637 44.459 45.100 -0.007 0.000 0.914 452 G HN 0.126 nan 8.290 nan 0.000 0.482 453 L N 0.002 120.850 121.223 -0.626 0.000 2.466 453 L HA 0.652 6.166 4.340 1.956 0.000 0.258 453 L C -0.617 175.762 176.870 -0.819 0.000 0.973 453 L CA -0.822 53.476 54.840 -0.903 0.000 0.826 453 L CB 2.802 43.979 42.059 -1.471 0.000 1.372 453 L HN 0.651 nan 8.230 nan 0.000 0.409 454 K N 1.879 121.833 120.400 -0.744 0.000 2.323 454 K HA 0.666 6.160 4.320 1.956 0.000 0.259 454 K C -1.697 174.570 176.600 -0.555 0.000 0.947 454 K CA -0.325 55.696 56.287 -0.443 0.000 0.819 454 K CB 1.080 33.462 32.500 -0.196 0.000 1.109 454 K HN 0.321 nan 8.250 nan 0.000 0.429 455 F N 2.127 122.072 119.950 -0.007 0.000 2.492 455 F HA 0.749 6.450 4.527 1.956 0.000 0.327 455 F C 0.062 175.884 175.800 0.036 0.000 1.079 455 F CA -0.742 57.257 58.000 -0.002 0.000 0.967 455 F CB 2.410 41.414 39.000 0.005 0.000 1.169 455 F HN 0.597 nan 8.300 nan 0.000 0.472 456 A N 1.523 124.474 122.820 0.219 0.000 2.577 456 A HA 0.774 6.267 4.320 1.956 0.000 0.297 456 A C -0.490 177.161 177.584 0.112 0.000 1.060 456 A CA -0.179 51.943 52.037 0.142 0.000 0.697 456 A CB 1.239 20.293 19.000 0.090 0.000 1.281 456 A HN 1.776 nan 8.150 nan 0.000 0.402 457 G N -0.590 108.265 108.800 0.091 0.000 2.629 457 G HA2 0.359 5.493 3.960 1.956 0.000 0.686 457 G HA3 0.359 5.493 3.960 1.956 0.000 0.686 457 G C -0.542 174.396 174.900 0.064 0.000 1.232 457 G CA -0.477 44.664 45.100 0.068 0.000 0.803 457 G HN 1.805 nan 8.290 nan 0.000 0.638 458 V N 1.990 121.935 119.914 0.051 0.000 2.540 458 V HA 0.407 5.700 4.120 1.956 0.000 0.297 458 V C 1.912 178.035 176.094 0.049 0.000 1.024 458 V CA 2.390 64.719 62.300 0.048 0.000 1.105 458 V CB 0.468 32.313 31.823 0.036 0.000 0.938 458 V HN 2.809 nan 8.190 nan 0.000 0.482 459 G N 3.826 112.660 108.800 0.056 0.000 2.213 459 G HA2 -0.144 4.990 3.960 1.956 0.000 0.236 459 G HA3 -0.144 4.990 3.960 1.956 0.000 0.236 459 G C 0.563 175.497 174.900 0.057 0.000 0.991 459 G CA -0.109 45.023 45.100 0.052 0.000 0.629 459 G HN 1.312 nan 8.290 nan 0.000 0.517 460 G N -0.264 108.575 108.800 0.065 0.000 2.572 460 G HA2 0.781 5.915 3.960 1.956 0.000 0.261 460 G HA3 0.781 5.915 3.960 1.956 0.000 0.261 460 G C 0.634 175.524 174.900 -0.018 0.000 1.197 460 G CA 1.038 46.189 45.100 0.085 0.000 0.870 460 G HN 1.898 nan 8.290 nan 0.000 0.548 461 G N -1.535 107.188 108.800 -0.129 0.000 2.347 461 G HA2 0.548 5.682 3.960 1.956 0.000 0.341 461 G HA3 0.548 5.682 3.960 1.956 0.000 0.341 461 G C -0.787 173.916 174.900 -0.329 0.000 1.287 461 G CA -0.024 44.742 45.100 -0.556 0.000 0.984 461 G HN 1.944 nan 8.290 nan 0.000 0.526 462 A N -0.820 121.841 122.820 -0.264 0.000 2.386 462 A HA 0.895 6.389 4.320 1.956 0.000 0.311 462 A C -0.829 176.842 177.584 0.146 0.000 1.068 462 A CA -0.386 51.698 52.037 0.078 0.000 0.743 462 A CB 1.859 21.043 19.000 0.307 0.000 1.258 462 A HN 1.963 nan 8.150 nan 0.000 0.429 463 L N 1.802 123.133 121.223 0.179 0.000 2.349 463 L HA 0.621 6.135 4.340 1.956 0.000 0.278 463 L C -1.765 175.303 176.870 0.329 0.000 0.996 463 L CA -0.465 54.509 54.840 0.224 0.000 0.825 463 L CB 1.170 43.264 42.059 0.059 0.000 1.243 463 L HN 0.802 nan 8.230 nan 0.000 0.412 464 W N 8.860 130.296 121.300 0.226 0.000 2.282 464 W HA 0.454 6.288 4.660 1.957 0.000 0.322 464 W C -2.314 174.347 176.519 0.237 0.000 1.011 464 W CA -2.859 54.634 57.345 0.247 0.000 1.392 464 W CB 0.909 30.556 29.460 0.313 0.000 1.215 464 W HN 0.298 nan 8.180 nan 0.000 0.394 465 P HA 0.039 nan 4.420 nan 0.000 0.271 465 P C 0.074 177.368 177.300 -0.011 0.000 1.216 465 P CA 0.372 63.551 63.100 0.132 0.000 0.771 465 P CB 2.288 34.033 31.700 0.076 0.000 0.864 466 V N 2.892 122.756 119.914 -0.083 0.000 3.945 466 V HA -0.056 5.238 4.120 1.956 0.000 0.196 466 V C 2.559 178.566 176.094 -0.145 0.000 1.110 466 V CA 1.482 63.662 62.300 -0.199 0.000 1.411 466 V CB -1.214 30.353 31.823 -0.427 0.000 1.707 466 V HN 0.609 nan 8.190 nan 0.000 0.477 467 S N 0.029 115.655 115.700 -0.122 0.000 2.399 467 S HA -0.273 5.370 4.470 1.956 0.000 0.231 467 S C 1.719 176.294 174.600 -0.042 0.000 1.022 467 S CA 1.694 59.855 58.200 -0.065 0.000 0.983 467 S CB -0.708 62.463 63.200 -0.048 0.000 0.803 467 S HN 0.593 nan 8.310 nan 0.000 0.480 468 Q N 0.847 120.634 119.800 -0.022 0.000 2.522 468 Q HA -0.155 5.359 4.340 1.956 0.000 0.216 468 Q C 2.126 178.118 176.000 -0.014 0.000 0.986 468 Q CA 1.137 56.938 55.803 -0.004 0.000 0.901 468 Q CB -0.393 28.358 28.738 0.021 0.000 0.954 468 Q HN 0.746 nan 8.270 nan 0.000 0.502 469 Q N -0.805 118.970 119.800 -0.042 0.000 2.291 469 Q HA -0.081 5.432 4.340 1.956 0.000 0.205 469 Q C 1.185 177.177 176.000 -0.013 0.000 0.970 469 Q CA 0.631 56.407 55.803 -0.044 0.000 0.876 469 Q CB 0.125 28.797 28.738 -0.109 0.000 0.935 469 Q HN 0.521 nan 8.270 nan 0.000 0.455 470 G N 0.653 109.442 108.800 -0.017 0.000 2.742 470 G HA2 -0.456 4.678 3.960 1.956 0.000 0.255 470 G HA3 -0.456 4.678 3.960 1.956 0.000 0.255 470 G C 0.479 175.379 174.900 0.001 0.000 1.322 470 G CA 0.354 45.453 45.100 -0.002 0.000 0.967 470 G HN 0.359 nan 8.290 nan 0.000 0.556 471 Q N 0.867 120.690 119.800 0.038 0.000 2.046 471 Q HA 0.004 5.517 4.340 1.956 0.000 0.200 471 Q C 0.783 176.795 176.000 0.019 0.000 0.975 471 Q CA 1.716 57.550 55.803 0.053 0.000 0.836 471 Q CB -0.165 28.651 28.738 0.130 0.000 0.896 471 Q HN 0.659 nan 8.270 nan 0.000 0.428 472 N N 1.145 119.866 118.700 0.036 0.000 2.444 472 N HA 0.182 6.096 4.740 1.956 0.000 0.262 472 N C -1.573 173.839 175.510 -0.164 0.000 0.974 472 N CA -0.181 52.816 53.050 -0.087 0.000 0.933 472 N CB 1.509 39.994 38.487 -0.003 0.000 1.137 472 N HN 0.119 nan 8.380 nan 0.000 0.498 473 Q N 1.919 121.566 119.800 -0.256 0.000 2.636 473 Q HA 0.225 5.739 4.340 1.956 0.000 0.233 473 Q C 0.421 176.263 176.000 -0.263 0.000 1.143 473 Q CA -0.293 55.383 55.803 -0.211 0.000 0.969 473 Q CB 0.908 29.572 28.738 -0.124 0.000 1.185 473 Q HN 0.484 nan 8.270 nan 0.000 0.546 474 R N 0.289 120.611 120.500 -0.296 0.000 2.152 474 R HA -0.111 5.402 4.340 1.956 0.000 0.232 474 R C 0.698 177.001 176.300 0.005 0.000 1.117 474 R CA 1.259 57.222 56.100 -0.229 0.000 0.981 474 R CB 0.181 30.348 30.300 -0.221 0.000 0.870 474 R HN 0.570 nan 8.270 nan 0.000 0.451 475 Y N -0.903 119.210 120.300 -0.311 0.000 2.532 475 Y HA 0.050 5.774 4.550 1.956 0.000 0.283 475 Y C 1.128 176.540 175.900 -0.814 0.000 1.181 475 Y CA -0.944 56.727 58.100 -0.715 0.000 1.256 475 Y CB 0.215 38.286 38.460 -0.649 0.000 1.112 475 Y HN 0.024 nan 8.280 nan 0.000 0.521 476 F N 1.198 120.937 119.950 -0.350 0.000 2.307 476 F HA -0.290 5.411 4.527 1.956 0.000 0.301 476 F C 1.844 177.561 175.800 -0.138 0.000 1.076 476 F CA 1.192 59.048 58.000 -0.240 0.000 1.383 476 F CB -0.464 38.443 39.000 -0.156 0.000 1.055 476 F HN 0.191 nan 8.300 nan 0.000 0.526 477 F N -0.406 119.529 119.950 -0.025 0.000 2.269 477 F HA 0.003 5.703 4.527 1.956 0.000 0.301 477 F C 2.116 177.903 175.800 -0.021 0.000 1.082 477 F CA 0.753 58.752 58.000 -0.002 0.000 1.360 477 F CB -1.626 37.371 39.000 -0.006 0.000 1.041 477 F HN -0.060 nan 8.300 nan 0.000 0.512 478 A N 1.260 123.801 122.820 -0.465 0.000 2.070 478 A HA -0.167 5.327 4.320 1.956 0.000 0.220 478 A C 1.932 179.475 177.584 -0.069 0.000 1.159 478 A CA 1.495 53.462 52.037 -0.117 0.000 0.656 478 A CB -0.898 17.812 19.000 -0.482 0.000 0.800 478 A HN 0.527 nan 8.150 nan 0.000 0.453 479 N N -0.515 117.954 118.700 -0.385 0.000 2.520 479 N HA -0.102 5.812 4.740 1.956 0.000 0.185 479 N C 1.040 176.240 175.510 -0.516 0.000 1.068 479 N CA 1.099 53.852 53.050 -0.496 0.000 0.911 479 N CB -0.257 37.743 38.487 -0.810 0.000 0.961 479 N HN 0.696 nan 8.380 nan 0.000 0.446 480 H N -0.682 118.347 119.070 -0.068 0.000 2.481 480 H HA 0.472 6.202 4.556 1.956 0.000 0.291 480 H C 0.413 175.771 175.328 0.050 0.000 1.009 480 H CA 0.465 56.513 56.048 -0.000 0.000 1.282 480 H CB 1.043 30.808 29.762 0.004 0.000 1.457 480 H HN 0.063 nan 8.280 nan 0.000 0.525 481 A N 0.717 123.679 122.820 0.236 0.000 2.565 481 A HA 0.477 5.971 4.320 1.956 0.000 0.298 481 A C -1.760 176.009 177.584 0.309 0.000 1.062 481 A CA -0.618 51.511 52.037 0.153 0.000 0.723 481 A CB 0.878 19.928 19.000 0.084 0.000 1.282 481 A HN 0.241 nan 8.150 nan 0.000 0.400 482 F N -1.163 118.848 119.950 0.100 0.000 2.744 482 F HA 0.836 6.537 4.527 1.956 0.000 0.311 482 F C -0.896 174.927 175.800 0.039 0.000 1.144 482 F CA -0.592 57.476 58.000 0.114 0.000 0.938 482 F CB 1.160 40.270 39.000 0.184 0.000 1.292 482 F HN 0.435 nan 8.300 nan 0.000 0.444 483 T N 3.264 117.943 114.554 0.209 0.000 2.841 483 T HA 0.648 6.171 4.350 1.956 0.000 0.285 483 T C -1.747 173.103 174.700 0.251 0.000 0.991 483 T CA -0.403 61.755 62.100 0.096 0.000 0.966 483 T CB 1.506 70.355 68.868 -0.032 0.000 0.962 483 T HN 0.768 nan 8.240 nan 0.000 0.438 484 L N 4.956 126.292 121.223 0.189 0.000 2.333 484 L HA 0.792 6.306 4.340 1.956 0.000 0.280 484 L C -1.193 175.673 176.870 -0.006 0.000 1.004 484 L CA -0.493 54.365 54.840 0.030 0.000 0.820 484 L CB 1.425 43.427 42.059 -0.096 0.000 1.247 484 L HN 0.457 nan 8.230 nan 0.000 0.416 485 V N 4.165 124.073 119.914 -0.010 0.000 2.604 485 V HA 1.012 6.306 4.120 1.956 0.000 0.305 485 V C -0.216 175.835 176.094 -0.072 0.000 1.043 485 V CA -0.139 62.119 62.300 -0.070 0.000 0.888 485 V CB 1.327 33.154 31.823 0.007 0.000 0.995 485 V HN 1.008 nan 8.190 nan 0.000 0.429 486 A N 2.787 125.521 122.820 -0.142 0.000 2.610 486 A HA 0.863 6.357 4.320 1.956 0.000 0.291 486 A C -0.861 176.710 177.584 -0.023 0.000 1.086 486 A CA -0.569 51.448 52.037 -0.033 0.000 0.677 486 A CB 1.921 20.924 19.000 0.005 0.000 1.278 486 A HN 0.642 nan 8.150 nan 0.000 0.414 487 S N -0.009 115.752 115.700 0.102 0.000 2.454 487 S HA 0.702 6.346 4.470 1.956 0.000 0.306 487 S C -0.401 174.281 174.600 0.137 0.000 1.100 487 S CA -0.258 58.034 58.200 0.155 0.000 1.087 487 S CB 1.260 64.582 63.200 0.203 0.000 1.019 487 S HN 1.855 nan 8.310 nan 0.000 0.480 488 V N 0.823 120.817 119.914 0.133 0.000 2.841 488 V HA 0.881 6.175 4.120 1.956 0.000 0.310 488 V C -0.702 175.446 176.094 0.091 0.000 1.090 488 V CA -0.480 61.877 62.300 0.095 0.000 0.930 488 V CB 1.925 33.776 31.823 0.047 0.000 1.014 488 V HN 0.679 nan 8.190 nan 0.000 0.425 489 T N 5.544 120.082 114.554 -0.026 0.000 2.841 489 T HA 0.644 6.168 4.350 1.956 0.000 0.285 489 T C -0.425 174.019 174.700 -0.426 0.000 0.991 489 T CA -0.109 61.917 62.100 -0.124 0.000 0.966 489 T CB 1.237 70.057 68.868 -0.080 0.000 0.962 489 T HN 0.699 nan 8.240 nan 0.000 0.438 490 I N 3.724 124.062 120.570 -0.387 0.000 2.315 490 I HA 0.259 5.603 4.170 1.956 0.000 0.291 490 I C 0.986 176.931 176.117 -0.288 0.000 1.006 490 I CA -0.628 60.362 61.300 -0.518 0.000 1.265 490 I CB 0.935 38.423 38.000 -0.853 0.000 1.387 490 I HN 0.755 nan 8.210 nan 0.000 0.475 491 H N 4.290 123.366 119.070 0.010 0.000 2.592 491 H HA 0.346 6.075 4.556 1.956 0.000 0.265 491 H C -0.142 175.247 175.328 0.102 0.000 0.955 491 H CA 0.319 56.406 56.048 0.066 0.000 1.175 491 H CB 0.584 30.376 29.762 0.049 0.000 1.433 491 H HN 0.562 nan 8.280 nan 0.000 0.537 492 E N 0.258 120.580 120.200 0.204 0.000 2.352 492 E HA 0.224 5.748 4.350 1.956 0.000 0.280 492 E C -1.181 175.570 176.600 0.252 0.000 0.930 492 E CA -0.573 55.951 56.400 0.207 0.000 0.765 492 E CB 3.505 33.307 29.700 0.170 0.000 1.219 492 E HN -0.115 nan 8.360 nan 0.000 0.434 493 V N 4.532 124.601 119.914 0.257 0.000 2.585 493 V HA 0.213 5.507 4.120 1.956 0.000 0.296 493 V C -2.021 174.182 176.094 0.181 0.000 1.035 493 V CA -0.884 61.567 62.300 0.252 0.000 1.084 493 V CB 0.538 32.435 31.823 0.124 0.000 0.953 493 V HN 0.567 nan 8.190 nan 0.000 0.483 494 P HA 0.320 nan 4.420 nan 0.000 0.278 494 P C -0.081 177.233 177.300 0.024 0.000 1.266 494 P CA -0.501 62.632 63.100 0.054 0.000 0.807 494 P CB 0.884 32.530 31.700 -0.090 0.000 1.094 495 K N -0.459 119.945 120.400 0.005 0.000 2.305 495 K HA 0.211 5.705 4.320 1.956 0.000 0.199 495 K C 1.157 177.749 176.600 -0.012 0.000 1.047 495 K CA 0.698 56.987 56.287 0.004 0.000 0.976 495 K CB 0.008 32.513 32.500 0.007 0.000 0.765 495 K HN 0.686 nan 8.250 nan 0.000 0.474 496 G N 0.041 108.818 108.800 -0.039 0.000 2.608 496 G HA2 0.482 5.616 3.960 1.956 0.000 0.291 496 G HA3 0.482 5.616 3.960 1.956 0.000 0.291 496 G C -1.614 173.219 174.900 -0.112 0.000 1.425 496 G CA -0.569 44.501 45.100 -0.051 0.000 0.787 496 G HN 0.089 nan 8.290 nan 0.000 0.484 497 A N 0.003 122.764 122.820 -0.098 0.000 2.567 497 A HA 0.545 6.038 4.320 1.956 0.000 0.240 497 A C 0.580 178.025 177.584 -0.232 0.000 1.053 497 A CA 0.864 52.810 52.037 -0.152 0.000 0.755 497 A CB -0.076 18.884 19.000 -0.067 0.000 0.978 497 A HN 1.145 nan 8.150 nan 0.000 0.507 498 S N 3.517 118.937 115.700 -0.467 0.000 2.536 498 S HA 0.723 6.367 4.470 1.956 0.000 0.287 498 S C -2.830 171.524 174.600 -0.409 0.000 1.101 498 S CA -0.940 56.960 58.200 -0.499 0.000 0.950 498 S CB 2.137 64.891 63.200 -0.743 0.000 1.056 498 S HN 0.685 nan 8.310 nan 0.000 0.481 499 P HA 0.334 nan 4.420 nan 0.000 0.281 499 P C -0.203 177.128 177.300 0.051 0.000 1.249 499 P CA -0.420 62.564 63.100 -0.194 0.000 0.810 499 P CB 1.104 32.354 31.700 -0.751 0.000 1.008 500 L N 1.894 123.211 121.223 0.156 0.000 2.663 500 L HA 0.482 5.996 4.340 1.956 0.000 0.218 500 L C 0.164 177.071 176.870 0.062 0.000 1.043 500 L CA 0.627 55.540 54.840 0.122 0.000 0.876 500 L CB -0.282 41.842 42.059 0.109 0.000 1.263 500 L HN 0.332 nan 8.230 nan 0.000 0.486 501 L N -1.189 120.046 121.223 0.020 0.000 2.643 501 L HA 0.664 6.178 4.340 1.956 0.000 0.257 501 L C -0.980 175.613 176.870 -0.461 0.000 0.922 501 L CA 0.476 55.181 54.840 -0.225 0.000 0.909 501 L CB 1.673 43.656 42.059 -0.127 0.000 1.424 501 L HN 0.115 nan 8.230 nan 0.000 0.422 502 G N 2.250 110.443 108.800 -1.011 0.000 2.495 502 G HA2 0.742 5.875 3.960 1.956 0.000 0.294 502 G HA3 0.742 5.875 3.960 1.956 0.000 0.294 502 G C -2.076 172.577 174.900 -0.412 0.000 1.397 502 G CA -0.179 44.472 45.100 -0.749 0.000 0.790 502 G HN 0.947 nan 8.290 nan 0.000 0.486 503 A N 0.008 122.812 122.820 -0.027 0.000 2.273 503 A HA 0.790 6.283 4.320 1.956 0.000 0.315 503 A C 0.110 177.665 177.584 -0.049 0.000 1.256 503 A CA -0.070 51.928 52.037 -0.065 0.000 0.851 503 A CB 1.272 20.243 19.000 -0.049 0.000 1.172 503 A HN 1.549 nan 8.150 nan 0.000 0.508 504 S N 2.006 117.586 115.700 -0.200 0.000 2.508 504 S HA 0.448 6.092 4.470 1.956 0.000 0.284 504 S C 0.618 175.054 174.600 -0.274 0.000 1.192 504 S CA -0.648 57.426 58.200 -0.211 0.000 1.070 504 S CB 0.408 63.325 63.200 -0.471 0.000 1.004 504 S HN 0.525 nan 8.310 nan 0.000 0.493 505 L N 3.504 124.636 121.223 -0.151 0.000 2.341 505 L HA 0.270 5.783 4.340 1.956 0.000 0.214 505 L C 0.815 177.626 176.870 -0.099 0.000 1.115 505 L CA 1.056 55.823 54.840 -0.122 0.000 0.820 505 L CB -0.966 41.048 42.059 -0.074 0.000 0.944 505 L HN 0.804 nan 8.230 nan 0.000 0.452 506 D N -3.691 116.657 120.400 -0.086 0.000 2.687 506 D HA 0.160 5.974 4.640 1.956 0.000 0.264 506 D C 1.003 177.335 176.300 0.054 0.000 1.091 506 D CA 0.241 54.221 54.000 -0.032 0.000 1.123 506 D CB 0.438 41.216 40.800 -0.037 0.000 1.407 506 D HN -0.124 nan 8.370 nan 0.000 0.591 507 S N -0.885 114.855 115.700 0.067 0.000 2.428 507 S HA -0.122 5.522 4.470 1.956 0.000 0.230 507 S C 1.711 176.382 174.600 0.117 0.000 1.014 507 S CA 1.252 59.530 58.200 0.130 0.000 0.957 507 S CB -0.788 62.433 63.200 0.035 0.000 0.784 507 S HN 0.569 nan 8.310 nan 0.000 0.499 508 S N 0.543 116.249 115.700 0.009 0.000 2.446 508 S HA 0.426 6.070 4.470 1.956 0.000 0.225 508 S C 1.760 176.233 174.600 -0.212 0.000 1.016 508 S CA 0.688 58.825 58.200 -0.104 0.000 0.943 508 S CB -0.608 62.491 63.200 -0.168 0.000 0.786 508 S HN 1.499 nan 8.310 nan 0.000 0.508 509 G N 0.158 108.875 108.800 -0.137 0.000 2.179 509 G HA2 -0.156 4.978 3.960 1.956 0.000 0.220 509 G HA3 -0.156 4.978 3.960 1.956 0.000 0.220 509 G C 0.948 175.652 174.900 -0.326 0.000 0.990 509 G CA 0.141 45.092 45.100 -0.248 0.000 0.646 509 G HN 0.936 nan 8.290 nan 0.000 0.517 510 G N 0.194 108.824 108.800 -0.283 0.000 2.418 510 G HA2 0.368 5.502 3.960 1.956 0.000 0.217 510 G HA3 0.368 5.502 3.960 1.956 0.000 0.217 510 G C 0.887 175.726 174.900 -0.101 0.000 1.158 510 G CA 1.978 46.956 45.100 -0.204 0.000 0.771 510 G HN 1.647 nan 8.290 nan 0.000 0.545 511 K N 0.921 121.275 120.400 -0.075 0.000 2.293 511 K HA 0.663 6.157 4.320 1.956 0.000 0.267 511 K C -0.300 176.288 176.600 -0.020 0.000 1.010 511 K CA -0.670 55.594 56.287 -0.039 0.000 0.875 511 K CB 0.570 33.046 32.500 -0.040 0.000 1.106 511 K HN 0.419 nan 8.250 nan 0.000 0.450 512 K N 1.807 122.218 120.400 0.017 0.000 2.203 512 K HA 0.495 5.989 4.320 1.956 0.000 0.251 512 K C 0.602 177.229 176.600 0.046 0.000 0.944 512 K CA -0.876 55.448 56.287 0.062 0.000 0.829 512 K CB 1.972 34.550 32.500 0.130 0.000 1.125 512 K HN 0.363 nan 8.250 nan 0.000 0.430 513 L N 1.938 123.190 121.223 0.050 0.000 2.145 513 L HA 0.291 5.805 4.340 1.956 0.000 0.201 513 L C -0.438 176.491 176.870 0.100 0.000 1.075 513 L CA 1.333 56.209 54.840 0.060 0.000 0.773 513 L CB 0.249 42.339 42.059 0.052 0.000 0.936 513 L HN 0.569 nan 8.230 nan 0.000 0.451 514 L N -0.541 120.757 121.223 0.124 0.000 2.565 514 L HA 0.735 6.248 4.340 1.956 0.000 0.261 514 L C -0.732 176.193 176.870 0.091 0.000 0.932 514 L CA 0.470 55.374 54.840 0.107 0.000 0.878 514 L CB 1.476 43.629 42.059 0.155 0.000 1.333 514 L HN 0.163 nan 8.230 nan 0.000 0.409 515 G N 2.873 111.682 108.800 0.015 0.000 2.608 515 G HA2 0.603 5.737 3.960 1.956 0.000 0.291 515 G HA3 0.603 5.737 3.960 1.956 0.000 0.291 515 G C -2.666 172.211 174.900 -0.037 0.000 1.425 515 G CA -0.651 44.468 45.100 0.030 0.000 0.787 515 G HN 0.755 nan 8.290 nan 0.000 0.484 516 L N 0.407 121.632 121.223 0.003 0.000 2.409 516 L HA 0.853 6.367 4.340 1.956 0.000 0.272 516 L C -0.211 176.716 176.870 0.095 0.000 0.980 516 L CA -0.250 54.583 54.840 -0.011 0.000 0.826 516 L CB 1.953 43.954 42.059 -0.097 0.000 1.268 516 L HN 0.586 nan 8.230 nan 0.000 0.407 517 S N 2.582 118.359 115.700 0.128 0.000 2.709 517 S HA 0.818 6.462 4.470 1.956 0.000 0.302 517 S C -1.554 173.223 174.600 0.295 0.000 1.127 517 S CA -0.354 57.937 58.200 0.151 0.000 0.905 517 S CB 1.714 64.939 63.200 0.042 0.000 1.151 517 S HN 0.581 nan 8.310 nan 0.000 0.510 518 Y N -0.370 119.963 120.300 0.054 0.000 2.562 518 Y HA 0.815 6.539 4.550 1.956 0.000 0.345 518 Y C -1.089 174.854 175.900 0.071 0.000 1.045 518 Y CA -1.199 56.917 58.100 0.027 0.000 1.028 518 Y CB 0.970 39.195 38.460 -0.393 0.000 1.297 518 Y HN 0.683 nan 8.280 nan 0.000 0.463 519 D N 0.143 120.682 120.400 0.230 0.000 2.614 519 D HA 0.273 6.087 4.640 1.956 0.000 0.264 519 D C 0.408 176.777 176.300 0.115 0.000 1.092 519 D CA -1.032 53.011 54.000 0.071 0.000 1.071 519 D CB 1.603 42.431 40.800 0.047 0.000 1.443 519 D HN 0.505 nan 8.370 nan 0.000 0.528 520 K N -0.463 119.950 120.400 0.022 0.000 2.160 520 K HA -0.078 5.415 4.320 1.956 0.000 0.206 520 K C 1.194 177.768 176.600 -0.043 0.000 1.047 520 K CA 1.443 57.727 56.287 -0.004 0.000 0.930 520 K CB 0.013 32.514 32.500 0.001 0.000 0.720 520 K HN 0.391 nan 8.250 nan 0.000 0.450 521 R N -0.536 119.946 120.500 -0.031 0.000 2.480 521 R HA 0.130 5.644 4.340 1.956 0.000 0.277 521 R C -0.422 175.822 176.300 -0.094 0.000 1.008 521 R CA 0.105 56.189 56.100 -0.026 0.000 1.090 521 R CB -0.141 30.151 30.300 -0.012 0.000 1.234 521 R HN 0.339 nan 8.270 nan 0.000 0.549 522 H N -0.406 118.427 119.070 -0.395 0.000 2.862 522 H HA -0.178 5.552 4.556 1.956 0.000 0.290 522 H C -0.462 174.382 175.328 -0.807 0.000 1.211 522 H CA 0.805 56.197 56.048 -1.094 0.000 1.140 522 H CB -1.158 27.989 29.762 -1.025 0.000 1.341 522 H HN 0.464 nan 8.280 nan 0.000 0.392 523 Q N -0.554 119.145 119.800 -0.169 0.000 2.301 523 Q HA 0.280 5.793 4.340 1.956 0.000 0.267 523 Q C -0.084 176.033 176.000 0.196 0.000 1.035 523 Q CA -0.750 55.037 55.803 -0.026 0.000 0.856 523 Q CB 1.510 30.265 28.738 0.028 0.000 1.337 523 Q HN 0.188 nan 8.270 nan 0.000 0.450 524 W N 1.274 122.737 121.300 0.272 0.000 2.261 524 W HA 0.217 6.050 4.660 1.957 0.000 0.323 524 W C 0.223 176.798 176.519 0.093 0.000 1.243 524 W CA -0.385 57.063 57.345 0.171 0.000 1.210 524 W CB 0.754 30.260 29.460 0.076 0.000 1.149 524 W HN 0.284 nan 8.180 nan 0.000 0.562 525 Q N 4.571 124.563 119.800 0.319 0.000 2.571 525 Q HA 0.205 5.719 4.340 1.956 0.000 0.243 525 Q C -2.241 173.794 176.000 0.058 0.000 1.055 525 Q CA -1.926 53.968 55.803 0.151 0.000 0.815 525 Q CB 1.278 30.076 28.738 0.100 0.000 1.151 525 Q HN 0.038 nan 8.270 nan 0.000 0.519 526 P HA 0.203 nan 4.420 nan 0.000 0.280 526 P C -0.593 176.463 177.300 -0.407 0.000 1.244 526 P CA -0.126 62.819 63.100 -0.257 0.000 0.784 526 P CB 1.059 32.565 31.700 -0.324 0.000 0.913 527 I N 4.060 124.378 120.570 -0.420 0.000 2.389 527 I HA 0.291 5.635 4.170 1.956 0.000 0.288 527 I C -0.277 175.629 176.117 -0.352 0.000 0.999 527 I CA -0.712 60.418 61.300 -0.283 0.000 1.129 527 I CB 1.083 39.044 38.000 -0.065 0.000 1.288 527 I HN 0.263 nan 8.210 nan 0.000 0.444 528 Y N 5.271 125.589 120.300 0.030 0.000 2.587 528 Y HA 0.535 6.259 4.550 1.956 0.000 0.328 528 Y C 1.218 177.128 175.900 0.017 0.000 0.980 528 Y CA -0.332 57.777 58.100 0.016 0.000 1.272 528 Y CB 1.153 39.613 38.460 -0.001 0.000 1.094 528 Y HN 0.902 nan 8.280 nan 0.000 0.503 529 G N 1.855 110.735 108.800 0.134 0.000 2.629 529 G HA2 -0.416 4.718 3.960 1.956 0.000 0.313 529 G HA3 -0.416 4.718 3.960 1.956 0.000 0.313 529 G C 1.114 176.051 174.900 0.062 0.000 1.217 529 G CA 0.848 45.998 45.100 0.082 0.000 0.994 529 G HN 0.896 nan 8.290 nan 0.000 0.549 530 S N -0.599 115.132 115.700 0.051 0.000 2.557 530 S HA 0.451 6.095 4.470 1.956 0.000 0.223 530 S C 0.808 175.436 174.600 0.046 0.000 0.969 530 S CA 1.098 59.321 58.200 0.038 0.000 0.927 530 S CB 0.307 63.520 63.200 0.021 0.000 0.806 530 S HN 0.900 nan 8.310 nan 0.000 0.489 531 T N 5.140 119.736 114.554 0.071 0.000 2.940 531 T HA 0.257 5.781 4.350 1.956 0.000 0.309 531 T C -2.370 172.374 174.700 0.074 0.000 1.056 531 T CA -0.366 61.780 62.100 0.077 0.000 1.137 531 T CB 0.155 69.093 68.868 0.117 0.000 0.976 531 T HN 0.240 nan 8.240 nan 0.000 0.547 532 P HA 0.173 nan 4.420 nan 0.000 0.269 532 P C -0.755 176.587 177.300 0.071 0.000 1.209 532 P CA -0.383 62.748 63.100 0.052 0.000 0.776 532 P CB 0.384 32.107 31.700 0.039 0.000 0.876 533 V N 3.209 123.158 119.914 0.058 0.000 2.546 533 V HA 0.196 5.490 4.120 1.956 0.000 0.284 533 V C 0.415 176.550 176.094 0.068 0.000 1.050 533 V CA 0.269 62.608 62.300 0.064 0.000 0.981 533 V CB 1.077 32.924 31.823 0.040 0.000 0.990 533 V HN 0.550 nan 8.190 nan 0.000 0.474 534 T N 7.401 122.008 114.554 0.088 0.000 2.788 534 T HA 0.412 5.936 4.350 1.956 0.000 0.296 534 T C -2.490 172.265 174.700 0.091 0.000 1.009 534 T CA -1.029 61.120 62.100 0.081 0.000 0.949 534 T CB 1.466 70.385 68.868 0.085 0.000 0.946 534 T HN 0.450 nan 8.240 nan 0.000 0.453 535 P HA 0.454 nan 4.420 nan 0.000 0.272 535 P C -0.208 177.158 177.300 0.110 0.000 1.223 535 P CA -0.172 62.989 63.100 0.102 0.000 0.784 535 P CB 0.681 32.429 31.700 0.079 0.000 0.923 536 T N -0.293 114.351 114.554 0.150 0.000 2.775 536 T HA 0.552 6.076 4.350 1.956 0.000 0.320 536 T C -0.332 174.488 174.700 0.201 0.000 1.597 536 T CA 0.491 62.678 62.100 0.145 0.000 1.022 536 T CB 0.420 69.369 68.868 0.135 0.000 1.485 536 T HN 0.784 nan 8.240 nan 0.000 0.494 537 G N 1.681 110.579 108.800 0.163 0.000 2.697 537 G HA2 0.120 5.254 3.960 1.956 0.000 0.240 537 G HA3 0.120 5.254 3.960 1.956 0.000 0.240 537 G C -0.210 174.734 174.900 0.073 0.000 1.346 537 G CA 0.212 45.429 45.100 0.196 0.000 0.887 537 G HN 1.551 nan 8.290 nan 0.000 0.569 538 S N -0.301 115.414 115.700 0.026 0.000 2.543 538 S HA 0.705 6.349 4.470 1.956 0.000 0.271 538 S C -0.917 173.558 174.600 -0.209 0.000 1.148 538 S CA 0.249 58.355 58.200 -0.156 0.000 0.914 538 S CB 0.789 63.943 63.200 -0.078 0.000 1.096 538 S HN 1.547 nan 8.310 nan 0.000 0.471 539 W N 2.982 124.023 121.300 -0.433 0.000 2.864 539 W HA 0.744 6.578 4.660 1.956 0.000 0.343 539 W C -1.043 175.458 176.519 -0.030 0.000 1.109 539 W CA -0.800 56.270 57.345 -0.459 0.000 1.192 539 W CB 0.733 29.405 29.460 -1.312 0.000 1.426 539 W HN 0.448 nan 8.180 nan 0.000 0.529 540 E N 3.460 123.980 120.200 0.534 0.000 2.212 540 E HA 0.275 5.799 4.350 1.956 0.000 0.268 540 E C -0.011 176.966 176.600 0.629 0.000 0.902 540 E CA -1.169 55.472 56.400 0.403 0.000 0.779 540 E CB 2.958 32.808 29.700 0.250 0.000 1.172 540 E HN 0.618 nan 8.360 nan 0.000 0.409 541 M N -0.291 119.617 119.600 0.514 0.000 2.238 541 M HA 0.350 6.004 4.480 1.956 0.000 0.347 541 M C 0.860 177.327 176.300 0.278 0.000 1.173 541 M CA 1.206 56.780 55.300 0.458 0.000 1.147 541 M CB 0.439 33.285 32.600 0.410 0.000 1.547 541 M HN 0.692 nan 8.290 nan 0.000 0.455 542 G N 2.482 111.412 108.800 0.216 0.000 2.245 542 G HA2 -0.344 4.790 3.960 1.956 0.000 0.264 542 G HA3 -0.344 4.790 3.960 1.956 0.000 0.264 542 G C 0.096 175.068 174.900 0.119 0.000 0.985 542 G CA 0.866 46.069 45.100 0.171 0.000 0.625 542 G HN 0.976 nan 8.290 nan 0.000 0.536 543 K N 0.691 121.162 120.400 0.119 0.000 2.218 543 K HA 0.503 5.997 4.320 1.956 0.000 0.276 543 K C 0.545 177.069 176.600 -0.127 0.000 1.022 543 K CA -0.791 55.476 56.287 -0.033 0.000 0.946 543 K CB 0.425 32.847 32.500 -0.129 0.000 1.000 543 K HN 0.240 nan 8.250 nan 0.000 0.468 544 R N 3.861 124.279 120.500 -0.137 0.000 2.216 544 R HA 0.128 5.642 4.340 1.956 0.000 0.332 544 R C -1.278 174.943 176.300 -0.132 0.000 1.056 544 R CA -0.214 55.854 56.100 -0.053 0.000 0.901 544 R CB 0.247 30.560 30.300 0.022 0.000 1.039 544 R HN 0.532 nan 8.270 nan 0.000 0.456 545 Y N 2.360 122.774 120.300 0.189 0.000 2.387 545 Y HA 0.211 5.935 4.550 1.956 0.000 0.330 545 Y C 0.438 176.459 175.900 0.202 0.000 1.133 545 Y CA -0.565 57.669 58.100 0.223 0.000 1.152 545 Y CB 1.245 39.851 38.460 0.244 0.000 1.215 545 Y HN 0.475 nan 8.280 nan 0.000 0.466 546 H N 2.701 121.941 119.070 0.283 0.000 2.517 546 H HA 0.506 6.236 4.556 1.956 0.000 0.317 546 H C -1.421 173.954 175.328 0.079 0.000 1.080 546 H CA -0.396 55.772 56.048 0.201 0.000 1.301 546 H CB 0.997 30.961 29.762 0.337 0.000 1.425 546 H HN 0.458 nan 8.280 nan 0.000 0.471 547 V N 6.503 126.262 119.914 -0.257 0.000 2.495 547 V HA 0.257 5.551 4.120 1.956 0.000 0.298 547 V C -0.325 175.596 176.094 -0.288 0.000 1.031 547 V CA -0.698 61.452 62.300 -0.251 0.000 0.871 547 V CB 1.739 33.430 31.823 -0.220 0.000 0.988 547 V HN 0.499 nan 8.190 nan 0.000 0.432 548 V N 6.305 126.132 119.914 -0.145 0.000 2.588 548 V HA 0.541 5.835 4.120 1.956 0.000 0.304 548 V C -0.582 175.532 176.094 0.034 0.000 1.042 548 V CA -0.529 61.721 62.300 -0.083 0.000 0.877 548 V CB 1.988 33.749 31.823 -0.104 0.000 0.996 548 V HN 0.660 nan 8.190 nan 0.000 0.425 549 L N 4.762 125.994 121.223 0.014 0.000 2.325 549 L HA 0.757 6.271 4.340 1.956 0.000 0.281 549 L C 0.098 176.937 176.870 -0.052 0.000 1.004 549 L CA -0.327 54.533 54.840 0.033 0.000 0.823 549 L CB 2.103 44.209 42.059 0.078 0.000 1.236 549 L HN 0.798 nan 8.230 nan 0.000 0.415 550 T N 0.793 115.293 114.554 -0.089 0.000 2.887 550 T HA 0.732 6.256 4.350 1.956 0.000 0.288 550 T C -0.556 173.925 174.700 -0.364 0.000 1.021 550 T CA -0.738 61.208 62.100 -0.257 0.000 1.000 550 T CB 2.429 71.237 68.868 -0.100 0.000 1.034 550 T HN 0.446 nan 8.240 nan 0.000 0.467 551 M N 2.442 121.682 119.600 -0.601 0.000 2.271 551 M HA 0.704 6.357 4.480 1.956 0.000 0.285 551 M C -1.849 174.292 176.300 -0.264 0.000 1.059 551 M CA -0.381 54.661 55.300 -0.430 0.000 0.940 551 M CB 1.367 33.633 32.600 -0.557 0.000 1.636 551 M HN 1.231 nan 8.290 nan 0.000 0.460 552 A N 3.832 126.575 122.820 -0.129 0.000 2.608 552 A HA 0.624 6.118 4.320 1.956 0.000 0.292 552 A C -0.227 177.336 177.584 -0.035 0.000 1.066 552 A CA -0.520 51.480 52.037 -0.062 0.000 0.676 552 A CB 0.998 19.964 19.000 -0.057 0.000 1.277 552 A HN 0.887 nan 8.150 nan 0.000 0.413 553 N N 1.015 119.711 118.700 -0.007 0.000 2.710 553 N HA -0.201 5.713 4.740 1.956 0.000 0.249 553 N C 0.052 175.556 175.510 -0.010 0.000 1.059 553 N CA 1.524 54.573 53.050 -0.001 0.000 0.720 553 N CB -0.917 37.565 38.487 -0.007 0.000 0.983 553 N HN 0.876 nan 8.380 nan 0.000 0.544 554 K N -3.025 117.368 120.400 -0.013 0.000 3.472 554 K HA -0.214 5.280 4.320 1.956 0.000 0.315 554 K C 0.002 176.589 176.600 -0.021 0.000 1.320 554 K CA 1.238 57.516 56.287 -0.015 0.000 0.962 554 K CB -1.349 31.145 32.500 -0.009 0.000 1.251 554 K HN 0.453 nan 8.250 nan 0.000 0.443 555 I N 0.473 121.023 120.570 -0.033 0.000 2.530 555 I HA 0.420 5.764 4.170 1.956 0.000 0.297 555 I C 0.652 176.742 176.117 -0.044 0.000 1.011 555 I CA -0.621 60.653 61.300 -0.043 0.000 1.107 555 I CB 2.064 40.032 38.000 -0.055 0.000 1.285 555 I HN 0.091 nan 8.210 nan 0.000 0.436 556 G N 3.011 111.801 108.800 -0.016 0.000 2.495 556 G HA2 0.708 5.842 3.960 1.956 0.000 0.318 556 G HA3 0.708 5.842 3.960 1.956 0.000 0.318 556 G C -1.252 173.690 174.900 0.069 0.000 1.257 556 G CA -0.356 44.762 45.100 0.029 0.000 0.962 556 G HN 0.507 nan 8.290 nan 0.000 0.483 557 S N -0.685 115.046 115.700 0.051 0.000 2.568 557 S HA 0.732 6.376 4.470 1.956 0.000 0.293 557 S C -0.752 173.857 174.600 0.014 0.000 1.089 557 S CA -0.606 57.599 58.200 0.010 0.000 0.945 557 S CB 2.190 65.347 63.200 -0.071 0.000 1.077 557 S HN 0.569 nan 8.310 nan 0.000 0.485 558 V N 2.789 122.642 119.914 -0.101 0.000 2.525 558 V HA 0.474 5.768 4.120 1.956 0.000 0.299 558 V C -1.752 174.187 176.094 -0.259 0.000 1.034 558 V CA -0.637 61.600 62.300 -0.106 0.000 0.863 558 V CB 0.981 32.731 31.823 -0.122 0.000 0.999 558 V HN 0.852 nan 8.190 nan 0.000 0.423 559 Y N 4.604 124.828 120.300 -0.127 0.000 2.377 559 Y HA 0.690 6.414 4.550 1.956 0.000 0.339 559 Y C -0.032 175.747 175.900 -0.202 0.000 1.011 559 Y CA -1.265 56.754 58.100 -0.135 0.000 1.093 559 Y CB 1.742 40.143 38.460 -0.097 0.000 1.201 559 Y HN 0.330 nan 8.280 nan 0.000 0.455 560 I N 2.902 123.431 120.570 -0.069 0.000 2.465 560 I HA 0.195 5.538 4.170 1.956 0.000 0.291 560 I C -0.425 175.647 176.117 -0.074 0.000 1.014 560 I CA -0.968 60.252 61.300 -0.133 0.000 1.093 560 I CB 1.601 39.426 38.000 -0.291 0.000 1.267 560 I HN 0.711 nan 8.210 nan 0.000 0.431 561 D N 5.101 125.454 120.400 -0.078 0.000 2.701 561 D HA -0.189 5.625 4.640 1.956 0.000 0.235 561 D C 1.260 176.975 176.300 -0.975 0.000 1.155 561 D CA 1.691 55.343 54.000 -0.580 0.000 0.649 561 D CB -0.901 39.733 40.800 -0.277 0.000 1.050 561 D HN 1.141 nan 8.370 nan 0.000 0.425 562 G N -0.945 107.593 108.800 -0.436 0.000 2.148 562 G HA2 -0.313 4.820 3.960 1.956 0.000 0.254 562 G HA3 -0.313 4.820 3.960 1.956 0.000 0.254 562 G C -0.071 174.813 174.900 -0.026 0.000 0.981 562 G CA 0.490 45.443 45.100 -0.244 0.000 0.670 562 G HN 0.407 nan 8.290 nan 0.000 0.528 563 E N 0.207 120.426 120.200 0.033 0.000 2.248 563 E HA 0.423 5.946 4.350 1.956 0.000 0.267 563 E C -2.754 173.864 176.600 0.029 0.000 0.877 563 E CA -2.032 54.416 56.400 0.080 0.000 0.759 563 E CB 2.315 32.012 29.700 -0.006 0.000 1.182 563 E HN 0.053 nan 8.360 nan 0.000 0.418 564 P HA 0.069 nan 4.420 nan 0.000 0.268 564 P C -0.073 177.101 177.300 -0.210 0.000 1.204 564 P CA 0.004 62.843 63.100 -0.435 0.000 0.768 564 P CB 0.457 31.911 31.700 -0.409 0.000 0.842 565 L N 3.165 124.273 121.223 -0.192 0.000 2.456 565 L HA 0.067 5.581 4.340 1.956 0.000 0.277 565 L C 1.180 178.038 176.870 -0.020 0.000 1.124 565 L CA -0.012 54.792 54.840 -0.061 0.000 0.880 565 L CB -0.441 41.597 42.059 -0.034 0.000 1.192 565 L HN 0.416 nan 8.230 nan 0.000 0.463 566 E N 2.820 123.020 120.200 -0.001 0.000 2.975 566 E HA -0.152 5.372 4.350 1.956 0.000 0.269 566 E C 1.073 177.685 176.600 0.020 0.000 0.905 566 E CA 1.160 57.561 56.400 0.002 0.000 0.967 566 E CB 0.247 29.961 29.700 0.023 0.000 0.925 566 E HN 0.936 nan 8.360 nan 0.000 0.507 567 G N 2.562 111.349 108.800 -0.022 0.000 2.176 567 G HA2 -0.261 4.873 3.960 1.956 0.000 0.232 567 G HA3 -0.261 4.873 3.960 1.956 0.000 0.232 567 G C 0.334 175.125 174.900 -0.181 0.000 0.986 567 G CA 0.177 45.252 45.100 -0.043 0.000 0.643 567 G HN 0.542 nan 8.290 nan 0.000 0.522 568 S N -0.239 115.376 115.700 -0.141 0.000 2.601 568 S HA 0.556 6.199 4.470 1.956 0.000 0.271 568 S C 1.332 175.761 174.600 -0.285 0.000 1.305 568 S CA 1.379 59.457 58.200 -0.204 0.000 1.022 568 S CB 0.915 63.995 63.200 -0.200 0.000 0.940 568 S HN 2.145 nan 8.310 nan 0.000 0.525 569 G N 2.347 110.970 108.800 -0.295 0.000 2.207 569 G HA2 -0.151 4.983 3.960 1.956 0.000 0.216 569 G HA3 -0.151 4.983 3.960 1.956 0.000 0.216 569 G C -0.331 174.415 174.900 -0.256 0.000 1.053 569 G CA -0.201 44.770 45.100 -0.215 0.000 0.764 569 G HN 0.673 nan 8.290 nan 0.000 0.495 570 Q N 0.106 119.662 119.800 -0.406 0.000 2.205 570 Q HA 0.587 6.101 4.340 1.956 0.000 0.249 570 Q C 0.242 176.143 176.000 -0.165 0.000 0.948 570 Q CA -0.497 55.104 55.803 -0.336 0.000 0.895 570 Q CB 1.084 29.486 28.738 -0.559 0.000 1.249 570 Q HN 0.217 nan 8.270 nan 0.000 0.458 571 T N 0.990 115.485 114.554 -0.099 0.000 2.888 571 T HA 0.107 5.631 4.350 1.956 0.000 0.301 571 T C 1.002 175.700 174.700 -0.003 0.000 1.001 571 T CA -0.152 61.922 62.100 -0.043 0.000 1.147 571 T CB 0.502 69.350 68.868 -0.033 0.000 0.931 571 T HN 0.585 nan 8.240 nan 0.000 0.541 572 V N 1.051 120.975 119.914 0.017 0.000 3.548 572 V HA 0.488 5.782 4.120 1.956 0.000 0.279 572 V C 0.343 176.453 176.094 0.026 0.000 1.446 572 V CA -0.224 62.105 62.300 0.049 0.000 1.023 572 V CB 0.356 32.227 31.823 0.080 0.000 0.820 572 V HN 0.568 nan 8.190 nan 0.000 0.438 573 V N 2.430 122.348 119.914 0.007 0.000 2.525 573 V HA 0.726 6.019 4.120 1.956 0.000 0.299 573 V C -2.561 173.530 176.094 -0.005 0.000 1.034 573 V CA -1.748 60.550 62.300 -0.004 0.000 0.863 573 V CB 1.888 33.700 31.823 -0.018 0.000 0.999 573 V HN 0.318 nan 8.190 nan 0.000 0.423 577 R N -0.029 120.478 120.500 0.012 0.000 8.489 577 R HA 0.489 6.003 4.340 1.956 0.000 0.247 577 R C -0.475 175.819 176.300 -0.011 0.000 0.818 577 R CA -0.120 55.981 56.100 0.003 0.000 2.069 577 R CB -1.535 28.762 30.300 -0.004 0.000 1.126 577 R HN 1.452 nan 8.270 nan 0.000 1.010 578 T N 5.696 120.241 114.554 -0.015 0.000 2.771 578 T HA 0.727 6.251 4.350 1.956 0.000 0.281 578 T C -1.998 172.649 174.700 -0.090 0.000 0.982 578 T CA -1.024 61.038 62.100 -0.062 0.000 0.978 578 T CB 1.667 70.525 68.868 -0.017 0.000 0.930 578 T HN 0.714 nan 8.240 nan 0.000 0.447 579 P HA 0.297 nan 4.420 nan 0.000 0.270 579 P C -0.645 176.560 177.300 -0.160 0.000 1.223 579 P CA -0.288 62.728 63.100 -0.140 0.000 0.785 579 P CB 0.457 32.060 31.700 -0.161 0.000 0.923 580 D N 1.187 121.511 120.400 -0.127 0.000 2.443 580 D HA 0.237 6.051 4.640 1.956 0.000 0.281 580 D C -0.329 175.877 176.300 -0.157 0.000 1.210 580 D CA -0.383 53.550 54.000 -0.112 0.000 0.875 580 D CB -0.543 40.232 40.800 -0.042 0.000 1.125 580 D HN 0.176 nan 8.370 nan 0.000 0.503 581 I N 1.615 122.038 120.570 -0.246 0.000 2.741 581 I HA -0.090 5.253 4.170 1.956 0.000 0.288 581 I C 1.788 177.734 176.117 -0.284 0.000 1.192 581 I CA 0.218 61.328 61.300 -0.317 0.000 1.426 581 I CB 1.116 38.821 38.000 -0.493 0.000 1.367 581 I HN 0.252 nan 8.210 nan 0.000 0.563 582 S N 6.250 121.799 115.700 -0.251 0.000 2.371 582 S HA -0.066 5.578 4.470 1.956 0.000 0.224 582 S C 0.323 174.887 174.600 -0.059 0.000 1.029 582 S CA 0.844 58.981 58.200 -0.105 0.000 0.978 582 S CB 0.014 63.236 63.200 0.036 0.000 0.833 582 S HN 0.822 nan 8.310 nan 0.000 0.466 583 H N -2.699 116.226 119.070 -0.241 0.000 3.005 583 H HA 0.281 6.011 4.556 1.956 0.000 0.311 583 H C -1.788 173.360 175.328 -0.300 0.000 1.366 583 H CA -0.943 54.981 56.048 -0.207 0.000 1.210 583 H CB -0.411 29.358 29.762 0.013 0.000 1.894 583 H HN 0.189 nan 8.280 nan 0.000 0.520 584 F N 1.744 121.771 119.950 0.128 0.000 2.385 584 F HA 0.329 6.030 4.527 1.956 0.000 0.336 584 F C 0.038 176.013 175.800 0.292 0.000 1.100 584 F CA -0.867 57.161 58.000 0.047 0.000 1.116 584 F CB 1.019 40.038 39.000 0.032 0.000 1.166 584 F HN 0.453 nan 8.300 nan 0.000 0.511 585 Y N 0.078 120.612 120.300 0.391 0.000 2.360 585 Y HA 0.791 6.515 4.550 1.956 0.000 0.337 585 Y C -1.360 174.636 175.900 0.160 0.000 1.039 585 Y CA -1.655 56.622 58.100 0.295 0.000 1.109 585 Y CB 0.923 39.563 38.460 0.300 0.000 1.201 585 Y HN 0.276 nan 8.280 nan 0.000 0.458 586 V N 3.377 123.390 119.914 0.165 0.000 2.569 586 V HA 0.610 5.904 4.120 1.956 0.000 0.301 586 V C 0.584 176.592 176.094 -0.142 0.000 1.044 586 V CA -0.494 61.834 62.300 0.047 0.000 0.874 586 V CB 1.009 32.898 31.823 0.111 0.000 1.002 586 V HN 1.320 nan 8.190 nan 0.000 0.424 587 G N 3.087 111.819 108.800 -0.113 0.000 2.153 587 G HA2 0.198 5.332 3.960 1.956 0.000 0.252 587 G HA3 0.198 5.332 3.960 1.956 0.000 0.252 587 G C 0.630 175.333 174.900 -0.329 0.000 0.994 587 G CA 0.307 45.255 45.100 -0.253 0.000 0.698 587 G HN 2.179 nan 8.290 nan 0.000 0.521 588 G N -2.732 105.950 108.800 -0.198 0.000 2.356 588 G HA2 0.403 5.537 3.960 1.956 0.000 0.300 588 G HA3 0.403 5.537 3.960 1.956 0.000 0.300 588 G C -0.039 174.774 174.900 -0.144 0.000 1.331 588 G CA 0.068 45.047 45.100 -0.202 0.000 0.905 588 G HN 0.433 nan 8.290 nan 0.000 0.587 589 Y N 0.345 120.616 120.300 -0.049 0.000 2.523 589 Y HA 0.257 5.981 4.550 1.956 0.000 0.279 589 Y C 2.040 177.927 175.900 -0.021 0.000 1.139 589 Y CA 0.736 58.795 58.100 -0.069 0.000 1.296 589 Y CB 0.334 38.711 38.460 -0.139 0.000 1.045 589 Y HN 0.553 nan 8.280 nan 0.000 0.538 590 K N 1.341 121.801 120.400 0.099 0.000 3.012 590 K HA -0.224 5.270 4.320 1.956 0.000 0.259 590 K C -1.247 175.381 176.600 0.046 0.000 0.989 590 K CA 0.329 56.648 56.287 0.053 0.000 0.728 590 K CB -0.556 31.965 32.500 0.036 0.000 1.260 590 K HN 0.158 nan 8.250 nan 0.000 0.480 591 R N 0.015 120.556 120.500 0.069 0.000 2.483 591 R HA 0.120 5.634 4.340 1.956 0.000 0.303 591 R C 1.157 177.468 176.300 0.019 0.000 0.987 591 R CA 0.205 56.315 56.100 0.017 0.000 0.881 591 R CB 1.611 31.892 30.300 -0.031 0.000 1.177 591 R HN 0.245 nan 8.270 nan 0.000 0.451 592 S N 0.835 116.540 115.700 0.008 0.000 2.419 592 S HA -0.118 5.526 4.470 1.956 0.000 0.233 592 S C 1.672 176.271 174.600 -0.002 0.000 1.016 592 S CA 1.205 59.411 58.200 0.010 0.000 0.974 592 S CB -0.010 63.194 63.200 0.007 0.000 0.786 592 S HN 0.747 nan 8.310 nan 0.000 0.492 593 G N 0.874 109.662 108.800 -0.021 0.000 2.744 593 G HA2 0.207 5.340 3.960 1.956 0.000 0.211 593 G HA3 0.207 5.340 3.960 1.956 0.000 0.211 593 G C 0.429 175.296 174.900 -0.055 0.000 1.143 593 G CA -0.044 45.033 45.100 -0.037 0.000 0.788 593 G HN 0.351 nan 8.290 nan 0.000 0.534 594 M N 0.929 120.499 119.600 -0.050 0.000 2.209 594 M HA 0.256 5.910 4.480 1.956 0.000 0.355 594 M C -1.885 174.430 176.300 0.024 0.000 1.171 594 M CA -2.553 52.712 55.300 -0.057 0.000 1.069 594 M CB 1.721 34.242 32.600 -0.132 0.000 1.622 594 M HN -0.159 nan 8.290 nan 0.000 0.459 595 P HA 0.029 nan 4.420 nan 0.000 0.249 595 P C 0.121 177.445 177.300 0.040 0.000 1.241 595 P CA 0.350 63.464 63.100 0.024 0.000 0.781 595 P CB -0.450 31.254 31.700 0.007 0.000 1.088 596 T N -2.356 112.244 114.554 0.077 0.000 2.899 596 T HA 0.399 5.923 4.350 1.956 0.000 0.284 596 T C -0.392 174.330 174.700 0.038 0.000 1.004 596 T CA -0.572 61.558 62.100 0.050 0.000 1.043 596 T CB 1.291 70.196 68.868 0.063 0.000 1.013 596 T HN -0.185 nan 8.240 nan 0.000 0.518 597 D N 0.710 121.120 120.400 0.016 0.000 2.375 597 D HA 0.278 6.091 4.640 1.956 0.000 0.259 597 D C -0.964 175.368 176.300 0.053 0.000 1.235 597 D CA -0.475 53.549 54.000 0.040 0.000 0.924 597 D CB 0.784 41.612 40.800 0.046 0.000 1.143 597 D HN 0.459 nan 8.370 nan 0.000 0.529 598 S N 3.075 118.812 115.700 0.062 0.000 2.430 598 S HA 0.425 6.069 4.470 1.956 0.000 0.289 598 S C 0.328 175.027 174.600 0.164 0.000 1.143 598 S CA -0.659 57.621 58.200 0.134 0.000 1.067 598 S CB 0.989 64.245 63.200 0.094 0.000 0.964 598 S HN 0.273 nan 8.310 nan 0.000 0.485 599 R N 2.492 123.104 120.500 0.186 0.000 2.278 599 R HA 0.530 6.043 4.340 1.956 0.000 0.322 599 R C -0.597 175.798 176.300 0.157 0.000 1.058 599 R CA -0.378 55.838 56.100 0.193 0.000 0.991 599 R CB 0.673 31.083 30.300 0.184 0.000 1.140 599 R HN 0.530 nan 8.270 nan 0.000 0.518 600 V N -1.596 118.430 119.914 0.187 0.000 3.178 600 V HA 0.592 5.886 4.120 1.956 0.000 0.302 600 V C -0.595 175.597 176.094 0.162 0.000 1.262 600 V CA -0.787 61.512 62.300 -0.001 0.000 1.030 600 V CB 2.431 34.233 31.823 -0.034 0.000 1.074 600 V HN 0.377 nan 8.190 nan 0.000 0.438 601 T N 2.143 116.722 114.554 0.043 0.000 2.824 601 T HA 0.774 6.298 4.350 1.956 0.000 0.280 601 T C -0.645 174.138 174.700 0.138 0.000 0.995 601 T CA -0.412 61.773 62.100 0.142 0.000 1.009 601 T CB 1.537 70.536 68.868 0.218 0.000 0.955 601 T HN 0.888 nan 8.240 nan 0.000 0.452 602 V N 4.615 124.646 119.914 0.196 0.000 2.588 602 V HA 0.531 5.825 4.120 1.956 0.000 0.304 602 V C -0.505 175.781 176.094 0.319 0.000 1.042 602 V CA -1.032 61.441 62.300 0.288 0.000 0.877 602 V CB 1.940 34.042 31.823 0.465 0.000 0.996 602 V HN 0.822 nan 8.190 nan 0.000 0.425 603 N N 2.897 121.767 118.700 0.282 0.000 2.292 603 N HA 0.418 6.332 4.740 1.956 0.000 0.303 603 N C -0.549 175.123 175.510 0.271 0.000 1.140 603 N CA -0.769 52.457 53.050 0.292 0.000 0.788 603 N CB 1.828 40.436 38.487 0.201 0.000 1.361 603 N HN 0.810 nan 8.380 nan 0.000 0.489 604 N N -0.599 118.260 118.700 0.265 0.000 2.641 604 N HA -0.160 5.753 4.740 1.956 0.000 0.267 604 N C -1.095 174.542 175.510 0.211 0.000 1.087 604 N CA -0.002 53.220 53.050 0.286 0.000 0.731 604 N CB -0.725 37.969 38.487 0.345 0.000 0.886 604 N HN 0.210 nan 8.380 nan 0.000 0.547 605 V N 1.964 121.892 119.914 0.023 0.000 2.432 605 V HA 0.339 5.632 4.120 1.956 0.000 0.271 605 V C 0.663 176.814 176.094 0.094 0.000 1.046 605 V CA -0.193 62.071 62.300 -0.059 0.000 0.945 605 V CB 1.014 32.609 31.823 -0.381 0.000 0.992 605 V HN 0.243 nan 8.190 nan 0.000 0.471 606 L N 5.811 127.085 121.223 0.085 0.000 2.329 606 L HA 0.653 6.167 4.340 1.956 0.000 0.279 606 L C -0.640 176.232 176.870 0.003 0.000 1.014 606 L CA -0.608 54.246 54.840 0.025 0.000 0.814 606 L CB 1.848 43.868 42.059 -0.066 0.000 1.257 606 L HN 0.495 nan 8.230 nan 0.000 0.424 607 L N 3.006 124.160 121.223 -0.115 0.000 2.349 607 L HA 0.554 6.068 4.340 1.956 0.000 0.278 607 L C -1.394 175.261 176.870 -0.357 0.000 0.996 607 L CA 0.014 54.712 54.840 -0.237 0.000 0.825 607 L CB 1.059 42.804 42.059 -0.523 0.000 1.243 607 L HN 0.284 nan 8.230 nan 0.000 0.412 608 Y N 2.694 122.904 120.300 -0.150 0.000 2.420 608 Y HA 0.347 6.071 4.550 1.956 0.000 0.334 608 Y C 0.963 176.730 175.900 -0.220 0.000 1.094 608 Y CA -0.615 57.366 58.100 -0.198 0.000 1.126 608 Y CB 1.255 39.623 38.460 -0.154 0.000 1.217 608 Y HN 0.729 nan 8.280 nan 0.000 0.462 609 N N 1.845 120.336 118.700 -0.348 0.000 2.413 609 N HA 0.041 5.954 4.740 1.956 0.000 0.207 609 N C -0.601 174.805 175.510 -0.173 0.000 1.206 609 N CA -0.205 52.474 53.050 -0.620 0.000 0.832 609 N CB -0.122 37.611 38.487 -1.257 0.000 1.037 609 N HN 0.749 nan 8.380 nan 0.000 0.467 610 R N -2.419 118.055 120.500 -0.043 0.000 2.716 610 R HA 0.275 5.788 4.340 1.956 0.000 0.271 610 R C -1.266 174.993 176.300 -0.068 0.000 1.028 610 R CA -0.963 55.110 56.100 -0.045 0.000 0.883 610 R CB 0.713 30.972 30.300 -0.069 0.000 1.250 610 R HN 0.054 nan 8.270 nan 0.000 0.465 611 Q N 2.309 122.052 119.800 -0.094 0.000 2.296 611 Q HA 0.217 5.730 4.340 1.956 0.000 0.263 611 Q C -0.671 175.232 176.000 -0.163 0.000 1.026 611 Q CA -0.369 55.355 55.803 -0.132 0.000 0.912 611 Q CB 0.734 29.407 28.738 -0.108 0.000 1.198 611 Q HN 0.503 nan 8.270 nan 0.000 0.407 612 L N 3.613 124.696 121.223 -0.232 0.000 2.467 612 L HA 0.081 5.594 4.340 1.956 0.000 0.270 612 L C 0.695 177.435 176.870 -0.216 0.000 1.205 612 L CA -0.440 54.229 54.840 -0.285 0.000 0.828 612 L CB 0.203 42.014 42.059 -0.413 0.000 1.101 612 L HN 0.810 nan 8.230 nan 0.000 0.479 613 N N 1.152 119.740 118.700 -0.186 0.000 2.405 613 N HA 0.255 6.169 4.740 1.956 0.000 0.269 613 N C 0.544 175.960 175.510 -0.157 0.000 1.249 613 N CA -0.041 52.926 53.050 -0.138 0.000 0.974 613 N CB 0.589 39.016 38.487 -0.100 0.000 1.204 613 N HN 0.583 nan 8.380 nan 0.000 0.565 614 A N -0.436 122.319 122.820 -0.109 0.000 1.883 614 A HA -0.251 5.243 4.320 1.956 0.000 0.217 614 A C 2.009 179.534 177.584 -0.098 0.000 1.186 614 A CA 1.997 53.972 52.037 -0.102 0.000 0.624 614 A CB -1.238 17.739 19.000 -0.039 0.000 0.822 614 A HN 0.909 nan 8.150 nan 0.000 0.444 615 E N -0.205 119.948 120.200 -0.079 0.000 2.051 615 E HA -0.225 5.298 4.350 1.956 0.000 0.192 615 E C 1.923 178.474 176.600 -0.082 0.000 0.991 615 E CA 1.384 57.746 56.400 -0.064 0.000 0.799 615 E CB -0.168 29.500 29.700 -0.053 0.000 0.748 615 E HN 0.748 nan 8.360 nan 0.000 0.449 616 E N 0.251 120.381 120.200 -0.117 0.000 2.085 616 E HA -0.202 5.322 4.350 1.956 0.000 0.194 616 E C 2.208 178.720 176.600 -0.146 0.000 0.994 616 E CA 1.302 57.614 56.400 -0.146 0.000 0.801 616 E CB -0.122 29.454 29.700 -0.208 0.000 0.743 616 E HN 0.384 nan 8.360 nan 0.000 0.453 617 I N 0.595 121.058 120.570 -0.178 0.000 2.202 617 I HA -0.257 5.087 4.170 1.956 0.000 0.242 617 I C 2.631 178.718 176.117 -0.050 0.000 1.091 617 I CA 0.910 62.108 61.300 -0.169 0.000 1.368 617 I CB -0.092 37.678 38.000 -0.384 0.000 1.058 617 I HN -0.022 nan 8.210 nan 0.000 0.410 618 R N 0.765 121.240 120.500 -0.041 0.000 2.080 618 R HA -0.160 5.354 4.340 1.956 0.000 0.236 618 R C 2.247 178.576 176.300 0.048 0.000 1.137 618 R CA 2.334 58.469 56.100 0.059 0.000 0.943 618 R CB -0.928 29.398 30.300 0.042 0.000 0.846 618 R HN 0.208 nan 8.270 nan 0.000 0.431 619 T N 1.092 115.635 114.554 -0.019 0.000 2.699 619 T HA -0.136 5.388 4.350 1.956 0.000 0.268 619 T C 1.702 176.357 174.700 -0.074 0.000 1.036 619 T CA 1.631 63.702 62.100 -0.049 0.000 1.147 619 T CB -0.204 68.633 68.868 -0.052 0.000 0.862 619 T HN 0.151 nan 8.240 nan 0.000 0.446 620 L N -0.167 121.022 121.223 -0.056 0.000 2.056 620 L HA -0.015 5.498 4.340 1.956 0.000 0.207 620 L C 2.291 178.969 176.870 -0.319 0.000 1.078 620 L CA 1.224 56.032 54.840 -0.053 0.000 0.749 620 L CB -0.536 41.591 42.059 0.112 0.000 0.901 620 L HN 0.233 nan 8.230 nan 0.000 0.433 621 F N 1.077 120.643 119.950 -0.641 0.000 2.069 621 F HA -0.240 5.461 4.527 1.956 0.000 0.298 621 F C 2.117 177.695 175.800 -0.371 0.000 1.113 621 F CA 1.633 59.130 58.000 -0.839 0.000 1.214 621 F CB -0.436 38.331 39.000 -0.389 0.000 0.978 621 F HN -0.118 nan 8.300 nan 0.000 0.474 622 L N 0.202 121.118 121.223 -0.511 0.000 2.275 622 L HA -0.133 5.380 4.340 1.956 0.000 0.215 622 L C 2.031 178.694 176.870 -0.345 0.000 1.119 622 L CA 1.301 55.819 54.840 -0.538 0.000 0.790 622 L CB -0.797 41.095 42.059 -0.278 0.000 0.919 622 L HN 0.371 nan 8.230 nan 0.000 0.443 623 S N -2.305 113.250 115.700 -0.242 0.000 2.582 623 S HA 0.071 5.715 4.470 1.956 0.000 0.234 623 S C 1.379 175.923 174.600 -0.093 0.000 0.961 623 S CA -0.488 57.626 58.200 -0.142 0.000 0.953 623 S CB 0.363 63.508 63.200 -0.092 0.000 0.800 623 S HN 0.333 nan 8.310 nan 0.000 0.471 624 Q N 1.702 121.428 119.800 -0.124 0.000 2.173 624 Q HA -0.177 5.337 4.340 1.956 0.000 0.208 624 Q C 0.747 176.771 176.000 0.039 0.000 0.989 624 Q CA 1.954 57.756 55.803 -0.001 0.000 0.872 624 Q CB -0.165 28.581 28.738 0.013 0.000 0.909 624 Q HN 0.709 nan 8.270 nan 0.000 0.420 625 D N -0.569 119.830 120.400 -0.003 0.000 2.339 625 D HA 0.014 5.827 4.640 1.956 0.000 0.217 625 D C 1.262 177.582 176.300 0.033 0.000 1.050 625 D CA 0.414 54.427 54.000 0.022 0.000 0.856 625 D CB 0.370 41.168 40.800 -0.002 0.000 0.922 625 D HN 0.305 nan 8.370 nan 0.000 0.518 626 L N 0.501 121.739 121.223 0.024 0.000 2.554 626 L HA 0.207 5.720 4.340 1.956 0.000 0.225 626 L C 2.181 179.100 176.870 0.082 0.000 1.104 626 L CA 0.227 55.086 54.840 0.032 0.000 0.866 626 L CB -0.062 41.988 42.059 -0.014 0.000 1.047 626 L HN -0.017 nan 8.230 nan 0.000 0.468 627 I N -2.756 117.892 120.570 0.130 0.000 3.883 627 I HA 0.326 5.669 4.170 1.956 0.000 0.326 627 I C 1.187 177.586 176.117 0.470 0.000 1.283 627 I CA -0.313 61.129 61.300 0.237 0.000 1.161 627 I CB -0.423 37.668 38.000 0.151 0.000 1.012 627 I HN -0.026 nan 8.210 nan 0.000 0.421 628 G N 1.311 110.307 108.800 0.325 0.000 2.569 628 G HA2 0.264 5.398 3.960 1.956 0.000 0.249 628 G HA3 0.264 5.398 3.960 1.956 0.000 0.249 628 G C 0.947 175.948 174.900 0.169 0.000 1.216 628 G CA 0.354 45.601 45.100 0.244 0.000 0.845 628 G HN 0.394 nan 8.290 nan 0.000 0.568 629 T N -2.090 112.421 114.554 -0.073 0.000 3.100 629 T HA 0.051 5.575 4.350 1.956 0.000 0.253 629 T C 1.571 176.242 174.700 -0.048 0.000 1.118 629 T CA 0.988 62.964 62.100 -0.208 0.000 1.058 629 T CB 0.079 68.562 68.868 -0.642 0.000 0.953 629 T HN 0.638 nan 8.240 nan 0.000 0.515 630 E N 1.645 121.778 120.200 -0.112 0.000 2.070 630 E HA -0.197 5.326 4.350 1.956 0.000 0.197 630 E C 2.251 178.746 176.600 -0.174 0.000 1.004 630 E CA 1.470 57.651 56.400 -0.365 0.000 0.805 630 E CB -0.411 28.971 29.700 -0.530 0.000 0.744 630 E HN 0.686 nan 8.360 nan 0.000 0.451 631 A N 0.051 122.839 122.820 -0.053 0.000 2.119 631 A HA 0.018 5.512 4.320 1.956 0.000 0.216 631 A C 0.938 178.546 177.584 0.040 0.000 1.152 631 A CA 1.738 53.774 52.037 -0.002 0.000 0.708 631 A CB -1.271 17.751 19.000 0.037 0.000 0.805 631 A HN 0.754 nan 8.150 nan 0.000 0.460 632 H N 0.000 119.116 119.070 0.076 0.000 2.539 632 H HA 0.000 5.730 4.556 1.956 0.000 0.296 632 H CA 0.000 56.098 56.048 0.083 0.000 1.023 632 H CB 0.000 29.802 29.762 0.068 0.000 1.292 632 H HN 0.000 nan 8.280 nan 0.000 0.496