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 2ala_1_A DATA FIRST_RESID 1 DATA SEQUENCE YEHSTVMPNV VGFPYKAHIE RPGYSPLTLQ MQVVETSLEP TLNLEYITcE DATA SEQUENCE YKTVVPSPYV KccGASEcST KEKPDYQcKV YTGVYPFMWG GAYcFcDSEN DATA SEQUENCE TQLSEAYVDR SDVcRHDHAS AYKAHTASLK AKVRVMYGNV NQTVDVYVNG DATA SEQUENCE DHAVTIGGTQ FIFGPLSSAW TPFDNKIVVY KDEVFNQDFP PYGSGQPGRF DATA SEQUENCE GDIQSRTVES NDLYANTALK LARPSPGMVH VPYTQTPSGF KYWLKEKGTA DATA SEQUENCE LNTKAPFGcQ IKTNPVRAMN cAVGNIPVSM NLPDSAFTRI VEAPTIIDLT DATA SEQUENCE cTVATcTHSS DFGGVLTLTY KTNKNGDcSV HSHSNVATLQ EATAKVKTAG DATA SEQUENCE KVTLHFSTAS ASPSFVVSLc SARATcSASc EPPK 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.926 175.900 0.043 0.000 1.272 1 Y CA 0.000 58.128 58.100 0.047 0.000 1.940 1 Y CB 0.000 38.521 38.460 0.102 0.000 1.050 2 E N 4.828 124.689 120.200 -0.566 0.000 2.122 2 E HA 0.096 4.446 4.350 -0.000 0.000 0.288 2 E C -0.408 175.897 176.600 -0.492 0.000 1.260 2 E CA -0.055 56.097 56.400 -0.414 0.000 1.344 2 E CB -0.356 29.151 29.700 -0.322 0.000 1.337 2 E HN 0.457 nan 8.360 nan 0.000 0.484 3 H N 0.807 119.668 119.070 -0.348 0.000 2.707 3 H HA 0.242 4.798 4.556 -0.000 0.000 0.359 3 H C -0.469 174.782 175.328 -0.129 0.000 1.113 3 H CA 0.456 56.423 56.048 -0.134 0.000 1.422 3 H CB 0.817 30.631 29.762 0.087 0.000 1.443 3 H HN 0.064 nan 8.280 nan 0.000 0.591 4 S N 2.165 117.923 115.700 0.098 0.000 2.616 4 S HA 0.194 4.664 4.470 -0.000 0.000 0.276 4 S C -0.426 174.244 174.600 0.117 0.000 1.159 4 S CA -0.863 57.373 58.200 0.059 0.000 1.000 4 S CB 1.488 64.663 63.200 -0.043 0.000 1.117 4 S HN 0.836 nan 8.310 nan 0.000 0.464 5 T N -1.042 113.595 114.554 0.138 0.000 2.905 5 T HA 0.853 5.203 4.350 -0.000 0.000 0.283 5 T C -0.769 173.942 174.700 0.019 0.000 1.031 5 T CA -0.916 61.272 62.100 0.146 0.000 1.002 5 T CB 1.319 70.377 68.868 0.316 0.000 1.200 5 T HN 0.314 nan 8.240 nan 0.000 0.560 6 V N 2.335 122.242 119.914 -0.012 0.000 2.385 6 V HA 0.389 4.509 4.120 -0.000 0.000 0.277 6 V C 0.133 176.089 176.094 -0.231 0.000 1.012 6 V CA -0.820 61.426 62.300 -0.091 0.000 0.832 6 V CB 0.644 32.448 31.823 -0.032 0.000 1.028 6 V HN 1.056 nan 8.190 nan 0.000 0.436 7 M N 4.863 124.201 119.600 -0.436 0.000 2.368 7 M HA 0.773 5.252 4.480 -0.000 0.000 0.311 7 M C -2.712 173.415 176.300 -0.289 0.000 1.168 7 M CA -1.607 53.301 55.300 -0.652 0.000 1.044 7 M CB 1.927 33.997 32.600 -0.883 0.000 1.506 7 M HN 0.255 nan 8.290 nan 0.000 0.475 8 P HA 0.199 nan 4.420 nan 0.000 0.290 8 P C -1.340 175.868 177.300 -0.154 0.000 1.275 8 P CA -0.395 62.582 63.100 -0.204 0.000 0.841 8 P CB 0.709 32.232 31.700 -0.296 0.000 1.042 9 N N 2.361 120.988 118.700 -0.122 0.000 2.807 9 N HA 0.222 4.962 4.740 -0.000 0.000 0.259 9 N C -1.408 174.064 175.510 -0.063 0.000 1.149 9 N CA 0.025 53.027 53.050 -0.079 0.000 1.042 9 N CB -0.625 37.820 38.487 -0.069 0.000 1.367 9 N HN 0.084 nan 8.380 nan 0.000 0.516 10 V N 2.712 122.609 119.914 -0.028 0.000 2.711 10 V HA 0.216 4.336 4.120 -0.000 0.000 0.304 10 V C 0.022 176.170 176.094 0.091 0.000 1.097 10 V CA -0.984 61.335 62.300 0.031 0.000 0.906 10 V CB 2.046 33.895 31.823 0.043 0.000 1.015 10 V HN 0.071 nan 8.190 nan 0.000 0.427 11 V N 3.946 123.904 119.914 0.074 0.000 2.585 11 V HA 0.471 4.591 4.120 -0.000 0.000 0.296 11 V C 1.428 177.580 176.094 0.097 0.000 1.035 11 V CA 1.460 63.800 62.300 0.067 0.000 1.084 11 V CB 0.707 32.553 31.823 0.038 0.000 0.953 11 V HN 1.449 nan 8.190 nan 0.000 0.483 12 G N 4.209 113.063 108.800 0.091 0.000 2.147 12 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 12 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 12 G C -0.219 174.738 174.900 0.094 0.000 1.005 12 G CA 0.022 45.167 45.100 0.074 0.000 0.713 12 G HN 0.631 nan 8.290 nan 0.000 0.515 13 F N 2.883 122.858 119.950 0.042 0.000 2.334 13 F HA 0.536 5.062 4.527 -0.000 0.000 0.367 13 F C -1.804 174.056 175.800 0.100 0.000 1.115 13 F CA -2.988 55.049 58.000 0.061 0.000 1.116 13 F CB 1.701 40.736 39.000 0.059 0.000 1.230 13 F HN -0.045 nan 8.300 nan 0.000 0.484 14 P HA 0.017 nan 4.420 nan 0.000 0.277 14 P C -0.990 176.515 177.300 0.342 0.000 1.354 14 P CA 0.076 63.318 63.100 0.237 0.000 0.891 14 P CB -0.015 31.766 31.700 0.134 0.000 1.058 15 Y N 4.222 124.662 120.300 0.233 0.000 2.397 15 Y HA 0.254 4.804 4.550 -0.000 0.000 0.335 15 Y C 0.224 176.212 175.900 0.146 0.000 1.213 15 Y CA 0.359 58.576 58.100 0.196 0.000 1.391 15 Y CB 0.925 39.469 38.460 0.141 0.000 1.293 15 Y HN 0.179 nan 8.280 nan 0.000 0.557 16 K N 4.133 124.213 120.400 -0.533 0.000 2.579 16 K HA 0.651 4.971 4.320 -0.000 0.000 0.250 16 K C -1.235 175.038 176.600 -0.545 0.000 0.952 16 K CA -0.334 55.748 56.287 -0.343 0.000 0.857 16 K CB 1.500 33.936 32.500 -0.106 0.000 1.123 16 K HN 0.654 nan 8.250 nan 0.000 0.433 17 A N 1.993 124.646 122.820 -0.279 0.000 2.303 17 A HA 0.596 4.916 4.320 -0.000 0.000 0.317 17 A C -0.615 176.925 177.584 -0.074 0.000 1.149 17 A CA -0.221 51.755 52.037 -0.100 0.000 0.822 17 A CB 0.416 19.452 19.000 0.060 0.000 1.131 17 A HN 0.892 nan 8.150 nan 0.000 0.493 18 H N 0.922 119.924 119.070 -0.112 0.000 3.681 18 H HA 0.287 4.843 4.556 -0.000 0.000 0.204 18 H C -1.592 173.772 175.328 0.060 0.000 1.268 18 H CA -0.294 55.658 56.048 -0.161 0.000 1.259 18 H CB -0.446 28.950 29.762 -0.611 0.000 2.725 18 H HN 0.475 nan 8.280 nan 0.000 0.526 19 I N 2.235 122.956 120.570 0.252 0.000 2.352 19 I HA 0.140 4.310 4.170 -0.000 0.000 0.290 19 I C 0.545 176.714 176.117 0.086 0.000 1.036 19 I CA 0.241 61.630 61.300 0.149 0.000 1.336 19 I CB 0.637 38.647 38.000 0.017 0.000 1.407 19 I HN 0.401 nan 8.210 nan 0.000 0.497 20 E N 6.356 126.537 120.200 -0.032 0.000 2.869 20 E HA 0.549 4.899 4.350 -0.000 0.000 0.258 20 E C -0.153 176.375 176.600 -0.121 0.000 1.354 20 E CA -0.817 55.515 56.400 -0.114 0.000 1.065 20 E CB 0.921 30.555 29.700 -0.109 0.000 1.215 20 E HN 0.402 nan 8.360 nan 0.000 0.659 21 R N 0.288 120.680 120.500 -0.179 0.000 2.634 21 R HA 0.272 4.612 4.340 -0.000 0.000 0.263 21 R C -2.839 173.356 176.300 -0.176 0.000 1.060 21 R CA -1.638 54.309 56.100 -0.255 0.000 0.898 21 R CB 1.515 31.473 30.300 -0.570 0.000 1.253 21 R HN 0.283 nan 8.270 nan 0.000 0.461 22 P HA 0.222 nan 4.420 nan 0.000 0.272 22 P C 0.363 177.602 177.300 -0.102 0.000 1.223 22 P CA 0.827 63.874 63.100 -0.088 0.000 0.784 22 P CB 1.042 32.704 31.700 -0.064 0.000 0.923 23 G N 0.219 108.996 108.800 -0.039 0.000 3.586 23 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.212 23 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.212 23 G C -0.618 174.349 174.900 0.113 0.000 1.411 23 G CA 0.312 45.407 45.100 -0.009 0.000 0.898 23 G HN 0.636 nan 8.290 nan 0.000 0.575 24 Y N 1.024 121.261 120.300 -0.105 0.000 2.662 24 Y HA 0.503 5.053 4.550 -0.000 0.000 0.334 24 Y C 0.423 176.313 175.900 -0.017 0.000 1.185 24 Y CA -0.117 57.961 58.100 -0.036 0.000 1.074 24 Y CB 0.826 39.296 38.460 0.016 0.000 1.330 24 Y HN 1.178 nan 8.280 nan 0.000 0.458 25 S N 3.909 119.141 115.700 -0.780 0.000 2.549 25 S HA 0.192 4.662 4.470 -0.000 0.000 0.278 25 S C -2.619 171.805 174.600 -0.294 0.000 1.344 25 S CA -0.595 57.247 58.200 -0.597 0.000 1.025 25 S CB 0.421 63.193 63.200 -0.714 0.000 0.851 25 S HN 0.460 nan 8.310 nan 0.000 0.530 26 P HA 0.235 nan 4.420 nan 0.000 0.245 26 P C -0.202 177.031 177.300 -0.111 0.000 1.740 26 P CA -0.650 62.421 63.100 -0.047 0.000 1.125 26 P CB 0.045 31.701 31.700 -0.073 0.000 1.747 27 L N 3.248 124.425 121.223 -0.078 0.000 3.435 27 L HA -0.153 4.187 4.340 -0.000 0.000 0.345 27 L C -0.004 176.858 176.870 -0.012 0.000 0.884 27 L CA 1.170 55.988 54.840 -0.037 0.000 0.973 27 L CB -1.439 40.567 42.059 -0.089 0.000 1.572 27 L HN 0.346 nan 8.230 nan 0.000 0.530 28 T N 5.575 120.157 114.554 0.047 0.000 2.709 28 T HA 0.047 4.397 4.350 -0.000 0.000 0.269 28 T C 0.011 174.725 174.700 0.024 0.000 1.008 28 T CA -0.097 62.025 62.100 0.038 0.000 1.194 28 T CB -0.095 68.789 68.868 0.025 0.000 0.986 28 T HN 0.438 nan 8.240 nan 0.000 0.508 29 L N 4.705 125.922 121.223 -0.009 0.000 2.264 29 L HA 0.363 4.703 4.340 -0.000 0.000 0.289 29 L C -0.119 176.790 176.870 0.066 0.000 1.044 29 L CA 0.006 54.871 54.840 0.041 0.000 0.807 29 L CB 1.065 43.102 42.059 -0.037 0.000 1.192 29 L HN 0.547 nan 8.230 nan 0.000 0.425 30 Q N 6.769 126.632 119.800 0.105 0.000 2.293 30 Q HA 0.710 5.050 4.340 -0.000 0.000 0.261 30 Q C -1.232 174.854 176.000 0.143 0.000 0.960 30 Q CA -0.479 55.395 55.803 0.118 0.000 0.882 30 Q CB 2.090 30.884 28.738 0.093 0.000 1.275 30 Q HN 0.809 nan 8.270 nan 0.000 0.445 31 M N 0.903 120.620 119.600 0.195 0.000 2.325 31 M HA 0.417 4.897 4.480 -0.000 0.000 0.285 31 M C -1.419 174.997 176.300 0.193 0.000 1.119 31 M CA -0.948 54.453 55.300 0.169 0.000 0.959 31 M CB 2.074 34.775 32.600 0.168 0.000 1.737 31 M HN 0.484 nan 8.290 nan 0.000 0.486 32 Q N 1.626 121.500 119.800 0.125 0.000 2.421 32 Q HA 0.774 5.114 4.340 -0.000 0.000 0.280 32 Q C -1.057 174.967 176.000 0.040 0.000 1.085 32 Q CA -1.247 54.626 55.803 0.117 0.000 0.807 32 Q CB 2.906 31.729 28.738 0.141 0.000 1.405 32 Q HN 0.861 nan 8.270 nan 0.000 0.419 33 V N 0.483 120.411 119.914 0.024 0.000 2.530 33 V HA 0.244 4.364 4.120 -0.000 0.000 0.282 33 V C 0.495 176.579 176.094 -0.017 0.000 1.048 33 V CA -0.271 62.008 62.300 -0.035 0.000 0.997 33 V CB 1.074 32.868 31.823 -0.048 0.000 0.987 33 V HN 0.806 nan 8.190 nan 0.000 0.477 34 V N 3.796 123.685 119.914 -0.042 0.000 2.599 34 V HA 0.162 4.282 4.120 -0.000 0.000 0.245 34 V C 0.865 176.942 176.094 -0.029 0.000 1.046 34 V CA 1.572 63.855 62.300 -0.028 0.000 1.065 34 V CB -0.851 30.950 31.823 -0.037 0.000 0.703 34 V HN 1.170 nan 8.190 nan 0.000 0.464 35 E N -1.433 118.738 120.200 -0.048 0.000 2.375 35 E HA 0.432 4.781 4.350 -0.000 0.000 0.280 35 E C -1.336 175.234 176.600 -0.050 0.000 0.972 35 E CA -0.639 55.739 56.400 -0.038 0.000 0.782 35 E CB 1.634 31.313 29.700 -0.035 0.000 1.229 35 E HN -0.003 nan 8.360 nan 0.000 0.439 36 T N 1.064 115.603 114.554 -0.025 0.000 2.934 36 T HA 0.514 4.864 4.350 -0.000 0.000 0.283 36 T C -0.493 174.203 174.700 -0.007 0.000 1.005 36 T CA -0.727 61.362 62.100 -0.018 0.000 1.041 36 T CB 1.338 70.215 68.868 0.015 0.000 1.042 36 T HN 0.399 nan 8.240 nan 0.000 0.505 37 S N 1.791 117.490 115.700 -0.001 0.000 2.387 37 S HA 0.299 4.769 4.470 -0.000 0.000 0.211 37 S C -1.272 173.357 174.600 0.048 0.000 1.055 37 S CA -0.696 57.515 58.200 0.019 0.000 1.133 37 S CB 0.011 63.202 63.200 -0.016 0.000 1.235 37 S HN 0.515 nan 8.310 nan 0.000 0.425 38 L N 5.042 126.323 121.223 0.097 0.000 2.342 38 L HA 0.507 4.847 4.340 -0.000 0.000 0.285 38 L C -0.263 176.707 176.870 0.167 0.000 1.095 38 L CA 0.735 55.655 54.840 0.133 0.000 0.843 38 L CB 0.054 42.207 42.059 0.157 0.000 1.201 38 L HN 0.602 nan 8.230 nan 0.000 0.445 39 E N 7.376 127.635 120.200 0.099 0.000 2.155 39 E HA 0.412 4.762 4.350 -0.000 0.000 0.264 39 E C -2.447 174.154 176.600 0.002 0.000 0.886 39 E CA -1.904 54.514 56.400 0.030 0.000 0.752 39 E CB 1.346 31.048 29.700 0.003 0.000 1.133 39 E HN 0.431 nan 8.360 nan 0.000 0.414 40 P HA 0.050 nan 4.420 nan 0.000 0.288 40 P C -0.402 176.837 177.300 -0.102 0.000 1.267 40 P CA -0.567 62.485 63.100 -0.081 0.000 0.815 40 P CB 0.893 32.493 31.700 -0.167 0.000 0.989 41 T N 1.571 116.109 114.554 -0.026 0.000 2.752 41 T HA 0.420 4.770 4.350 -0.000 0.000 0.295 41 T C 0.403 175.097 174.700 -0.010 0.000 0.923 41 T CA -0.531 61.554 62.100 -0.024 0.000 1.112 41 T CB -0.437 68.432 68.868 0.000 0.000 0.884 41 T HN 0.182 nan 8.240 nan 0.000 0.525 42 L N 3.540 124.720 121.223 -0.072 0.000 2.343 42 L HA 0.485 4.825 4.340 -0.000 0.000 0.275 42 L C 0.139 177.051 176.870 0.070 0.000 1.056 42 L CA -1.081 53.729 54.840 -0.050 0.000 0.804 42 L CB 0.922 42.784 42.059 -0.329 0.000 1.203 42 L HN 0.690 nan 8.230 nan 0.000 0.440 43 N N 2.335 121.145 118.700 0.182 0.000 2.479 43 N HA 0.340 5.080 4.740 -0.000 0.000 0.261 43 N C -0.954 174.715 175.510 0.264 0.000 0.979 43 N CA -0.701 52.459 53.050 0.184 0.000 0.930 43 N CB 1.664 40.239 38.487 0.147 0.000 1.172 43 N HN 0.307 nan 8.380 nan 0.000 0.499 44 L N 2.111 123.489 121.223 0.259 0.000 2.597 44 L HA 0.052 4.392 4.340 -0.000 0.000 0.271 44 L C 1.169 177.987 176.870 -0.085 0.000 1.157 44 L CA 0.678 55.526 54.840 0.014 0.000 0.928 44 L CB 0.262 42.333 42.059 0.021 0.000 1.216 44 L HN 0.573 nan 8.230 nan 0.000 0.481 45 E N 4.329 124.404 120.200 -0.208 0.000 2.102 45 E HA 0.078 4.428 4.350 -0.000 0.000 0.190 45 E C -0.808 175.768 176.600 -0.041 0.000 0.971 45 E CA 1.447 57.794 56.400 -0.088 0.000 0.821 45 E CB 0.219 29.914 29.700 -0.008 0.000 0.777 45 E HN 0.698 nan 8.360 nan 0.000 0.460 46 Y N -3.418 116.759 120.300 -0.204 0.000 2.925 46 Y HA 0.493 5.043 4.550 -0.000 0.000 0.349 46 Y C -1.117 174.677 175.900 -0.177 0.000 1.342 46 Y CA -1.572 56.444 58.100 -0.139 0.000 1.093 46 Y CB 0.598 39.077 38.460 0.032 0.000 1.571 46 Y HN -0.302 nan 8.280 nan 0.000 0.438 47 I N 1.313 122.017 120.570 0.223 0.000 2.569 47 I HA 0.638 4.808 4.170 -0.000 0.000 0.296 47 I C -0.439 175.757 176.117 0.131 0.000 1.028 47 I CA -0.466 60.903 61.300 0.116 0.000 1.082 47 I CB 1.738 39.746 38.000 0.015 0.000 1.264 47 I HN 0.827 nan 8.210 nan 0.000 0.429 48 T N 5.010 119.569 114.554 0.008 0.000 2.912 48 T HA 0.765 5.115 4.350 -0.000 0.000 0.299 48 T C -0.570 173.864 174.700 -0.443 0.000 1.052 48 T CA -0.261 61.727 62.100 -0.186 0.000 0.996 48 T CB 0.892 69.541 68.868 -0.364 0.000 1.070 48 T HN 0.909 nan 8.240 nan 0.000 0.465 49 c N 2.613 120.847 118.600 -0.610 0.000 3.275 49 c HA 0.878 5.448 4.570 -0.000 0.000 0.373 49 c C 0.053 173.808 174.090 -0.558 0.000 1.934 49 c CA -1.038 54.535 56.329 -1.259 0.000 1.228 49 c CB 0.659 42.794 42.510 -0.625 0.000 2.317 49 c HN 1.059 nan 8.230 nan 0.000 0.437 50 E N 0.766 120.807 120.200 -0.265 0.000 2.369 50 E HA 0.518 4.868 4.350 -0.000 0.000 0.255 50 E C -1.100 175.490 176.600 -0.017 0.000 1.172 50 E CA -0.277 56.124 56.400 0.002 0.000 0.932 50 E CB 0.505 30.236 29.700 0.052 0.000 1.040 50 E HN 0.864 nan 8.360 nan 0.000 0.454 51 Y N -1.431 118.876 120.300 0.011 0.000 2.509 51 Y HA 0.480 5.030 4.550 -0.000 0.000 0.341 51 Y C -0.590 175.309 175.900 -0.001 0.000 1.038 51 Y CA -1.462 56.630 58.100 -0.014 0.000 1.089 51 Y CB 1.407 39.850 38.460 -0.028 0.000 1.241 51 Y HN 0.471 nan 8.280 nan 0.000 0.468 52 K N 2.705 123.237 120.400 0.219 0.000 2.347 52 K HA 0.234 4.554 4.320 -0.000 0.000 0.262 52 K C -0.792 175.904 176.600 0.159 0.000 1.052 52 K CA -0.390 55.980 56.287 0.138 0.000 0.946 52 K CB 1.080 33.620 32.500 0.067 0.000 1.220 52 K HN 0.945 nan 8.250 nan 0.000 0.450 53 T N 2.748 117.425 114.554 0.204 0.000 2.851 53 T HA 0.250 4.600 4.350 -0.000 0.000 0.298 53 T C -0.554 174.069 174.700 -0.127 0.000 0.977 53 T CA -0.414 61.701 62.100 0.024 0.000 1.126 53 T CB 0.492 69.390 68.868 0.049 0.000 0.916 53 T HN 0.279 nan 8.240 nan 0.000 0.529 54 V N 5.799 125.522 119.914 -0.318 0.000 2.555 54 V HA 0.633 4.753 4.120 -0.000 0.000 0.302 54 V C -0.478 175.303 176.094 -0.522 0.000 1.038 54 V CA -0.664 61.372 62.300 -0.440 0.000 0.887 54 V CB 2.081 33.482 31.823 -0.704 0.000 0.991 54 V HN 0.779 nan 8.190 nan 0.000 0.434 55 V N 5.783 125.509 119.914 -0.313 0.000 2.498 55 V HA 0.363 4.483 4.120 -0.000 0.000 0.283 55 V C -2.257 173.787 176.094 -0.083 0.000 1.015 55 V CA -1.206 60.973 62.300 -0.201 0.000 0.867 55 V CB 1.533 33.298 31.823 -0.097 0.000 1.025 55 V HN 0.802 nan 8.190 nan 0.000 0.441 56 P HA 0.265 nan 4.420 nan 0.000 0.271 56 P C 0.097 177.432 177.300 0.060 0.000 1.244 56 P CA -0.170 62.950 63.100 0.035 0.000 0.793 56 P CB 0.420 32.177 31.700 0.094 0.000 0.984 57 S N 1.983 117.728 115.700 0.076 0.000 2.537 57 S HA 0.176 4.646 4.470 -0.000 0.000 0.286 57 S C -1.880 172.794 174.600 0.122 0.000 1.299 57 S CA -0.558 57.697 58.200 0.093 0.000 1.067 57 S CB -0.639 62.615 63.200 0.090 0.000 0.864 57 S HN 0.386 nan 8.310 nan 0.000 0.494 58 P HA 0.083 nan 4.420 nan 0.000 0.271 58 P C -1.121 176.304 177.300 0.208 0.000 1.218 58 P CA -0.330 62.866 63.100 0.161 0.000 0.780 58 P CB 0.324 32.114 31.700 0.148 0.000 0.901 59 Y N 3.130 123.482 120.300 0.088 0.000 2.434 59 Y HA 0.412 4.962 4.550 -0.000 0.000 0.341 59 Y C -1.058 174.896 175.900 0.091 0.000 0.965 59 Y CA -0.838 57.310 58.100 0.080 0.000 1.205 59 Y CB 0.538 39.036 38.460 0.063 0.000 1.121 59 Y HN 0.068 nan 8.280 nan 0.000 0.507 60 V N 6.744 126.521 119.914 -0.229 0.000 2.630 60 V HA 0.520 4.640 4.120 -0.000 0.000 0.305 60 V C -0.515 175.348 176.094 -0.386 0.000 1.046 60 V CA -1.135 61.026 62.300 -0.232 0.000 0.934 60 V CB 1.773 33.620 31.823 0.041 0.000 1.003 60 V HN 0.665 nan 8.190 nan 0.000 0.451 61 K N 2.557 122.774 120.400 -0.305 0.000 2.615 61 K HA 0.407 4.727 4.320 -0.000 0.000 0.249 61 K C -1.497 175.050 176.600 -0.088 0.000 0.977 61 K CA -0.417 55.746 56.287 -0.207 0.000 0.833 61 K CB 1.645 33.979 32.500 -0.276 0.000 1.208 61 K HN 0.820 nan 8.250 nan 0.000 0.443 62 c N 2.185 120.771 118.600 -0.022 0.000 2.514 62 c HA 0.230 4.800 4.570 -0.000 0.000 0.392 62 c C 0.802 174.902 174.090 0.017 0.000 1.294 62 c CA -0.554 55.779 56.329 0.006 0.000 1.957 62 c CB -0.958 41.584 42.510 0.054 0.000 2.541 62 c HN 0.987 nan 8.230 nan 0.000 0.569 63 c N 3.159 121.758 118.600 -0.001 0.000 4.209 63 c HA 0.192 4.762 4.570 -0.000 0.000 0.305 63 c C 0.795 174.890 174.090 0.009 0.000 1.339 63 c CA 0.929 57.264 56.329 0.011 0.000 2.062 63 c CB -2.723 39.829 42.510 0.071 0.000 1.307 63 c HN 1.584 nan 8.230 nan 0.000 0.706 64 G N -1.212 107.580 108.800 -0.014 0.000 2.402 64 G HA2 0.705 4.665 3.960 -0.000 0.000 0.301 64 G HA3 0.705 4.665 3.960 -0.000 0.000 0.301 64 G C -0.905 173.983 174.900 -0.020 0.000 1.615 64 G CA 0.124 45.221 45.100 -0.005 0.000 0.889 64 G HN 1.545 nan 8.290 nan 0.000 0.647 65 A N 0.712 123.532 122.820 -0.001 0.000 2.304 65 A HA 0.892 5.212 4.320 -0.000 0.000 0.301 65 A C 0.548 178.158 177.584 0.042 0.000 1.132 65 A CA -0.213 51.823 52.037 -0.001 0.000 0.819 65 A CB 1.034 20.034 19.000 -0.002 0.000 1.094 65 A HN 1.368 nan 8.150 nan 0.000 0.492 66 S N 0.504 116.234 115.700 0.050 0.000 2.549 66 S HA 0.518 4.988 4.470 -0.000 0.000 0.297 66 S C -0.445 174.212 174.600 0.096 0.000 1.115 66 S CA -0.596 57.700 58.200 0.161 0.000 1.059 66 S CB 1.468 64.801 63.200 0.222 0.000 1.046 66 S HN 0.735 nan 8.310 nan 0.000 0.506 67 E N 0.637 120.897 120.200 0.100 0.000 2.199 67 E HA 0.362 4.712 4.350 -0.000 0.000 0.265 67 E C -1.125 175.502 176.600 0.046 0.000 0.882 67 E CA -0.569 55.860 56.400 0.047 0.000 0.759 67 E CB 0.991 30.709 29.700 0.030 0.000 1.148 67 E HN 0.633 nan 8.360 nan 0.000 0.412 68 c N 3.111 121.729 118.600 0.029 0.000 2.644 68 c HA 0.322 4.892 4.570 -0.000 0.000 0.417 68 c C 0.554 174.669 174.090 0.041 0.000 1.304 68 c CA -0.168 56.186 56.329 0.042 0.000 2.035 68 c CB -0.398 42.123 42.510 0.018 0.000 2.673 68 c HN 0.707 nan 8.230 nan 0.000 0.602 69 S N 2.423 118.159 115.700 0.060 0.000 2.607 69 S HA 0.568 5.038 4.470 -0.000 0.000 0.303 69 S C -0.499 174.129 174.600 0.046 0.000 1.086 69 S CA -0.586 57.631 58.200 0.028 0.000 0.995 69 S CB 1.079 64.272 63.200 -0.011 0.000 1.084 69 S HN 0.714 nan 8.310 nan 0.000 0.507 70 T N 2.702 117.254 114.554 -0.004 0.000 2.916 70 T HA 0.317 4.667 4.350 -0.000 0.000 0.303 70 T C -0.246 174.345 174.700 -0.181 0.000 1.025 70 T CA -0.077 62.002 62.100 -0.034 0.000 1.142 70 T CB -0.058 68.785 68.868 -0.041 0.000 0.947 70 T HN 0.560 nan 8.240 nan 0.000 0.544 71 K N 1.844 122.018 120.400 -0.377 0.000 2.464 71 K HA 0.259 4.579 4.320 -0.000 0.000 0.253 71 K C -0.238 176.063 176.600 -0.500 0.000 0.933 71 K CA -0.841 55.057 56.287 -0.649 0.000 0.801 71 K CB 1.953 33.657 32.500 -1.326 0.000 1.271 71 K HN 0.395 nan 8.250 nan 0.000 0.430 72 E N 1.927 121.909 120.200 -0.362 0.000 2.349 72 E HA 0.079 4.429 4.350 -0.000 0.000 0.201 72 E C -0.297 176.163 176.600 -0.235 0.000 1.087 72 E CA 0.038 56.304 56.400 -0.224 0.000 1.128 72 E CB 0.280 29.886 29.700 -0.156 0.000 1.188 72 E HN 0.210 nan 8.360 nan 0.000 0.445 73 K N 1.273 121.475 120.400 -0.331 0.000 2.107 73 K HA 0.335 4.655 4.320 -0.000 0.000 0.251 73 K C -2.392 174.141 176.600 -0.112 0.000 1.012 73 K CA -2.121 53.977 56.287 -0.316 0.000 0.920 73 K CB 0.117 32.223 32.500 -0.656 0.000 1.033 73 K HN -0.101 nan 8.250 nan 0.000 0.478 74 P HA 0.094 nan 4.420 nan 0.000 0.282 74 P C -0.524 176.746 177.300 -0.050 0.000 1.274 74 P CA 0.188 63.247 63.100 -0.069 0.000 0.770 74 P CB 0.388 32.049 31.700 -0.065 0.000 0.867 75 D N 1.244 121.572 120.400 -0.120 0.000 2.907 75 D HA -0.241 4.399 4.640 -0.000 0.000 0.226 75 D C -0.651 175.627 176.300 -0.036 0.000 1.141 75 D CA 0.514 54.430 54.000 -0.141 0.000 0.779 75 D CB -1.656 39.008 40.800 -0.226 0.000 1.095 75 D HN 0.385 nan 8.370 nan 0.000 0.430 76 Y N 1.319 121.573 120.300 -0.076 0.000 2.511 76 Y HA 0.296 4.846 4.550 -0.000 0.000 0.332 76 Y C 0.379 176.256 175.900 -0.038 0.000 1.177 76 Y CA 0.548 58.632 58.100 -0.026 0.000 1.422 76 Y CB 0.476 38.899 38.460 -0.062 0.000 1.271 76 Y HN -0.019 nan 8.280 nan 0.000 0.550 77 Q N 5.881 125.160 119.800 -0.868 0.000 2.397 77 Q HA 0.593 4.932 4.340 -0.000 0.000 0.275 77 Q C -1.270 174.156 176.000 -0.957 0.000 1.090 77 Q CA -0.805 54.583 55.803 -0.693 0.000 0.809 77 Q CB 2.050 30.577 28.738 -0.351 0.000 1.362 77 Q HN 0.868 nan 8.270 nan 0.000 0.431 78 c N -0.474 117.806 118.600 -0.534 0.000 2.891 78 c HA 0.798 5.368 4.570 -0.000 0.000 0.342 78 c C -1.085 172.890 174.090 -0.192 0.000 1.126 78 c CA -0.804 55.356 56.329 -0.281 0.000 1.322 78 c CB 1.705 44.140 42.510 -0.126 0.000 1.763 78 c HN 0.943 nan 8.230 nan 0.000 0.491 79 K N 2.772 123.040 120.400 -0.219 0.000 2.378 79 K HA 0.744 5.064 4.320 -0.000 0.000 0.252 79 K C -1.324 175.035 176.600 -0.401 0.000 0.931 79 K CA -0.533 55.537 56.287 -0.362 0.000 0.794 79 K CB 2.178 34.334 32.500 -0.572 0.000 1.181 79 K HN 0.721 nan 8.250 nan 0.000 0.425 80 V N 5.410 125.124 119.914 -0.333 0.000 2.334 80 V HA 0.238 4.358 4.120 -0.000 0.000 0.267 80 V C -0.817 175.103 176.094 -0.290 0.000 1.040 80 V CA -0.555 61.615 62.300 -0.217 0.000 0.866 80 V CB -0.130 31.637 31.823 -0.093 0.000 1.019 80 V HN 0.636 nan 8.190 nan 0.000 0.468 81 Y N 2.595 122.839 120.300 -0.093 0.000 2.309 81 Y HA 0.444 4.994 4.550 -0.000 0.000 0.327 81 Y C 1.095 176.905 175.900 -0.151 0.000 1.172 81 Y CA -0.085 57.940 58.100 -0.126 0.000 1.280 81 Y CB 1.260 39.625 38.460 -0.159 0.000 1.234 81 Y HN 0.508 nan 8.280 nan 0.000 0.512 82 T N 1.152 115.715 114.554 0.015 0.000 2.856 82 T HA 0.497 4.847 4.350 -0.000 0.000 0.283 82 T C 0.481 175.121 174.700 -0.101 0.000 1.008 82 T CA -0.327 61.734 62.100 -0.064 0.000 0.997 82 T CB 1.443 70.274 68.868 -0.061 0.000 0.992 82 T HN 0.975 nan 8.240 nan 0.000 0.454 83 G N 1.116 109.824 108.800 -0.153 0.000 2.149 83 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.235 83 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.235 83 G C 0.840 175.593 174.900 -0.245 0.000 1.018 83 G CA 0.385 45.372 45.100 -0.189 0.000 0.728 83 G HN 1.102 nan 8.290 nan 0.000 0.508 84 V N -3.851 115.858 119.914 -0.341 0.000 2.346 84 V HA 0.297 4.417 4.120 -0.000 0.000 0.244 84 V C 1.238 176.988 176.094 -0.574 0.000 1.037 84 V CA 1.337 63.294 62.300 -0.571 0.000 1.029 84 V CB -0.436 30.845 31.823 -0.904 0.000 0.663 84 V HN 0.554 nan 8.190 nan 0.000 0.454 85 Y N 0.758 120.965 120.300 -0.155 0.000 2.787 85 Y HA 0.493 5.043 4.550 -0.000 0.000 0.352 85 Y C -1.777 173.949 175.900 -0.291 0.000 1.027 85 Y CA -2.396 55.594 58.100 -0.183 0.000 1.219 85 Y CB 0.990 39.362 38.460 -0.146 0.000 1.110 85 Y HN 0.116 nan 8.280 nan 0.000 0.614 86 P HA -0.272 nan 4.420 nan 0.000 0.211 86 P C 0.134 176.942 177.300 -0.819 0.000 0.906 86 P CA 1.828 64.555 63.100 -0.621 0.000 1.017 86 P CB 0.223 31.562 31.700 -0.602 0.000 0.717 87 F N -2.760 116.806 119.950 -0.640 0.000 2.511 87 F HA 0.315 4.842 4.527 -0.000 0.000 0.340 87 F C 2.271 177.632 175.800 -0.730 0.000 1.094 87 F CA -0.711 56.742 58.000 -0.912 0.000 1.119 87 F CB -0.953 36.928 39.000 -1.866 0.000 1.775 87 F HN -0.127 nan 8.300 nan 0.000 0.536 88 M N -0.397 118.942 119.600 -0.434 0.000 2.319 88 M HA -0.029 4.451 4.480 -0.000 0.000 0.265 88 M C 1.128 177.356 176.300 -0.119 0.000 1.068 88 M CA 1.627 56.862 55.300 -0.108 0.000 1.118 88 M CB -0.711 31.991 32.600 0.169 0.000 1.395 88 M HN 0.680 nan 8.290 nan 0.000 0.435 89 W N 0.272 121.589 121.300 0.029 0.000 3.047 89 W HA 0.515 5.175 4.660 -0.000 0.000 0.250 89 W C 1.724 178.209 176.519 -0.057 0.000 1.314 89 W CA 0.039 57.357 57.345 -0.045 0.000 1.540 89 W CB -1.345 28.127 29.460 0.021 0.000 1.127 89 W HN 0.152 nan 8.180 nan 0.000 0.679 90 G N 1.129 109.761 108.800 -0.280 0.000 2.535 90 G HA2 0.168 4.128 3.960 -0.000 0.000 0.218 90 G HA3 0.168 4.128 3.960 -0.000 0.000 0.218 90 G C 1.498 176.329 174.900 -0.116 0.000 1.122 90 G CA 0.939 45.944 45.100 -0.158 0.000 0.769 90 G HN 0.956 nan 8.290 nan 0.000 0.549 91 G N -1.983 106.638 108.800 -0.297 0.000 2.260 91 G HA2 0.146 4.106 3.960 -0.000 0.000 0.179 91 G HA3 0.146 4.106 3.960 -0.000 0.000 0.179 91 G C 0.777 175.324 174.900 -0.589 0.000 1.002 91 G CA 0.702 45.534 45.100 -0.447 0.000 0.677 91 G HN 1.273 nan 8.290 nan 0.000 0.486 92 A N -0.549 121.995 122.820 -0.460 0.000 2.508 92 A HA 0.625 4.945 4.320 -0.000 0.000 0.250 92 A C 0.929 178.526 177.584 0.023 0.000 1.208 92 A CA 0.787 52.696 52.037 -0.214 0.000 0.960 92 A CB 0.051 19.006 19.000 -0.076 0.000 1.099 92 A HN 1.342 nan 8.150 nan 0.000 0.542 93 Y N -1.933 118.358 120.300 -0.016 0.000 3.689 93 Y HA -0.261 4.289 4.550 -0.000 0.000 0.221 93 Y C 0.459 176.382 175.900 0.039 0.000 1.247 93 Y CA -0.155 57.961 58.100 0.025 0.000 1.671 93 Y CB -2.961 35.518 38.460 0.032 0.000 1.521 93 Y HN 0.383 nan 8.280 nan 0.000 0.632 94 c N 0.686 119.333 118.600 0.077 0.000 2.405 94 c HA 0.335 4.904 4.570 -0.000 0.000 0.365 94 c C 2.057 176.212 174.090 0.108 0.000 1.233 94 c CA -0.502 55.878 56.329 0.084 0.000 2.230 94 c CB 0.291 42.813 42.510 0.020 0.000 2.443 94 c HN 0.569 nan 8.230 nan 0.000 0.556 95 F N 1.859 121.809 119.950 0.000 0.000 2.074 95 F HA 0.067 4.594 4.527 -0.000 0.000 0.293 95 F C 1.709 177.512 175.800 0.004 0.000 1.116 95 F CA 0.444 58.453 58.000 0.015 0.000 1.212 95 F CB -0.590 38.428 39.000 0.029 0.000 0.998 95 F HN 0.505 nan 8.300 nan 0.000 0.471 96 c N 1.742 120.192 118.600 -0.250 0.000 2.758 96 c HA 0.008 4.578 4.570 -0.000 0.000 0.371 96 c C 1.924 175.783 174.090 -0.384 0.000 1.342 96 c CA -0.054 56.043 56.329 -0.387 0.000 2.257 96 c CB 0.288 42.679 42.510 -0.197 0.000 2.621 96 c HN 0.588 nan 8.230 nan 0.000 0.730 97 D N 0.127 120.291 120.400 -0.394 0.000 2.297 97 D HA -0.063 4.577 4.640 -0.000 0.000 0.233 97 D C 2.133 178.133 176.300 -0.500 0.000 1.056 97 D CA 1.993 55.615 54.000 -0.630 0.000 0.938 97 D CB -0.307 40.259 40.800 -0.389 0.000 1.048 97 D HN 0.651 nan 8.370 nan 0.000 0.442 98 S N -0.420 115.093 115.700 -0.312 0.000 2.421 98 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 98 S C 1.602 176.091 174.600 -0.186 0.000 1.035 98 S CA 0.303 58.363 58.200 -0.234 0.000 0.953 98 S CB -0.404 62.699 63.200 -0.162 0.000 0.810 98 S HN 0.161 nan 8.310 nan 0.000 0.497 99 E N 2.474 122.579 120.200 -0.160 0.000 2.533 99 E HA 0.115 4.465 4.350 -0.000 0.000 0.203 99 E C -0.244 176.295 176.600 -0.102 0.000 1.101 99 E CA 0.100 56.433 56.400 -0.110 0.000 0.894 99 E CB -0.306 29.344 29.700 -0.083 0.000 0.843 99 E HN 0.559 nan 8.360 nan 0.000 0.552 100 N N 0.886 119.508 118.700 -0.130 0.000 2.509 100 N HA 0.192 4.932 4.740 -0.000 0.000 0.287 100 N C -0.098 175.334 175.510 -0.130 0.000 1.121 100 N CA 0.015 52.998 53.050 -0.112 0.000 0.977 100 N CB 1.604 40.030 38.487 -0.103 0.000 1.167 100 N HN 0.002 nan 8.380 nan 0.000 0.476 101 T N -2.267 112.213 114.554 -0.124 0.000 2.900 101 T HA 0.426 4.775 4.350 -0.000 0.000 0.295 101 T C -0.769 173.842 174.700 -0.148 0.000 1.044 101 T CA -0.961 61.062 62.100 -0.130 0.000 0.995 101 T CB 2.229 71.036 68.868 -0.101 0.000 1.072 101 T HN 0.500 nan 8.240 nan 0.000 0.473 102 Q N 2.307 122.042 119.800 -0.109 0.000 2.310 102 Q HA 0.571 4.911 4.340 -0.000 0.000 0.270 102 Q C -1.536 174.478 176.000 0.023 0.000 1.025 102 Q CA -0.956 54.816 55.803 -0.052 0.000 0.772 102 Q CB 1.809 30.532 28.738 -0.024 0.000 1.253 102 Q HN 0.845 nan 8.270 nan 0.000 0.450 103 L N 3.427 124.683 121.223 0.055 0.000 2.283 103 L HA 0.432 4.772 4.340 -0.000 0.000 0.287 103 L C -0.880 176.073 176.870 0.138 0.000 1.073 103 L CA -0.007 54.908 54.840 0.125 0.000 0.822 103 L CB 1.155 43.385 42.059 0.284 0.000 1.186 103 L HN 0.629 nan 8.230 nan 0.000 0.436 104 S N 4.682 120.441 115.700 0.100 0.000 2.475 104 S HA 0.558 5.028 4.470 -0.000 0.000 0.298 104 S C -0.843 173.775 174.600 0.030 0.000 1.119 104 S CA -0.601 57.665 58.200 0.110 0.000 1.085 104 S CB 1.024 64.355 63.200 0.218 0.000 1.028 104 S HN 0.818 nan 8.310 nan 0.000 0.489 105 E N 2.050 122.259 120.200 0.014 0.000 2.430 105 E HA 0.803 5.153 4.350 -0.000 0.000 0.279 105 E C -1.403 175.142 176.600 -0.091 0.000 1.003 105 E CA -1.244 55.112 56.400 -0.074 0.000 0.801 105 E CB 1.517 31.223 29.700 0.011 0.000 1.313 105 E HN 0.651 nan 8.360 nan 0.000 0.459 106 A N 0.658 123.376 122.820 -0.169 0.000 2.586 106 A HA 0.717 5.037 4.320 -0.000 0.000 0.291 106 A C -2.021 175.519 177.584 -0.074 0.000 1.062 106 A CA -0.486 51.424 52.037 -0.211 0.000 0.666 106 A CB 0.979 19.769 19.000 -0.350 0.000 1.281 106 A HN 1.024 nan 8.150 nan 0.000 0.421 107 Y N -2.600 117.622 120.300 -0.131 0.000 2.713 107 Y HA 0.690 5.240 4.550 -0.000 0.000 0.335 107 Y C -1.321 174.503 175.900 -0.126 0.000 1.222 107 Y CA -1.430 56.614 58.100 -0.092 0.000 1.061 107 Y CB 0.736 39.235 38.460 0.066 0.000 1.314 107 Y HN 0.598 nan 8.280 nan 0.000 0.453 108 V N 2.276 122.233 119.914 0.071 0.000 2.427 108 V HA 0.405 4.525 4.120 -0.000 0.000 0.286 108 V C -0.746 175.408 176.094 0.100 0.000 1.034 108 V CA -0.194 62.080 62.300 -0.043 0.000 0.893 108 V CB 1.267 32.955 31.823 -0.224 0.000 0.982 108 V HN 0.810 nan 8.190 nan 0.000 0.452 109 D N 2.695 123.151 120.400 0.094 0.000 2.374 109 D HA 0.352 4.992 4.640 -0.000 0.000 0.239 109 D C -0.052 176.295 176.300 0.078 0.000 0.991 109 D CA -0.851 53.214 54.000 0.108 0.000 0.960 109 D CB 1.898 42.775 40.800 0.128 0.000 1.284 109 D HN 0.409 nan 8.370 nan 0.000 0.512 110 R N 0.710 121.240 120.500 0.050 0.000 2.623 110 R HA 0.136 4.476 4.340 -0.000 0.000 0.271 110 R C 0.286 176.607 176.300 0.035 0.000 1.043 110 R CA -0.053 56.064 56.100 0.027 0.000 1.083 110 R CB 0.461 30.759 30.300 -0.004 0.000 0.974 110 R HN 0.427 nan 8.270 nan 0.000 0.436 111 S N 1.417 117.131 115.700 0.023 0.000 2.559 111 S HA -0.108 4.362 4.470 -0.000 0.000 0.282 111 S C 0.958 175.571 174.600 0.021 0.000 1.336 111 S CA -0.210 58.002 58.200 0.020 0.000 1.037 111 S CB 0.753 63.951 63.200 -0.004 0.000 0.853 111 S HN 0.699 nan 8.310 nan 0.000 0.523 112 D N 1.083 121.499 120.400 0.028 0.000 2.378 112 D HA -0.057 4.583 4.640 -0.000 0.000 0.222 112 D C 1.179 177.505 176.300 0.042 0.000 0.980 112 D CA 1.177 55.196 54.000 0.032 0.000 0.907 112 D CB -0.075 40.744 40.800 0.032 0.000 0.899 112 D HN 0.508 nan 8.370 nan 0.000 0.527 113 V N -2.599 117.343 119.914 0.047 0.000 3.078 113 V HA 0.209 4.329 4.120 -0.000 0.000 0.344 113 V C 1.937 178.093 176.094 0.102 0.000 1.409 113 V CA -0.547 61.801 62.300 0.081 0.000 1.146 113 V CB -0.510 31.356 31.823 0.072 0.000 1.126 113 V HN 0.065 nan 8.190 nan 0.000 0.513 114 c N 2.211 120.839 118.600 0.046 0.000 2.435 114 c HA -0.095 4.475 4.570 -0.000 0.000 0.279 114 c C 3.114 177.228 174.090 0.040 0.000 1.321 114 c CA 1.763 58.097 56.329 0.009 0.000 1.752 114 c CB -0.819 41.646 42.510 -0.076 0.000 1.959 114 c HN 0.842 nan 8.230 nan 0.000 0.500 115 R N -0.502 120.019 120.500 0.034 0.000 2.096 115 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 115 R C 2.284 178.746 176.300 0.269 0.000 1.127 115 R CA 2.041 58.172 56.100 0.052 0.000 0.968 115 R CB -1.069 29.251 30.300 0.033 0.000 0.861 115 R HN 0.615 nan 8.270 nan 0.000 0.440 116 H N 0.728 119.900 119.070 0.170 0.000 2.317 116 H HA 0.037 4.593 4.556 -0.000 0.000 0.304 116 H C -0.276 175.193 175.328 0.234 0.000 1.067 116 H CA 1.197 57.348 56.048 0.171 0.000 1.352 116 H CB -0.145 29.688 29.762 0.117 0.000 1.398 116 H HN 0.188 nan 8.280 nan 0.000 0.510 117 D N 0.972 121.651 120.400 0.464 0.000 2.453 117 D HA 0.212 4.852 4.640 -0.000 0.000 0.238 117 D C -0.700 175.866 176.300 0.444 0.000 1.088 117 D CA -0.298 53.966 54.000 0.439 0.000 0.854 117 D CB 0.249 41.247 40.800 0.330 0.000 1.076 117 D HN 0.552 nan 8.370 nan 0.000 0.533 118 H N 0.454 119.767 119.070 0.406 0.000 2.932 118 H HA 0.766 5.321 4.556 -0.000 0.000 0.307 118 H C -1.851 173.815 175.328 0.563 0.000 1.391 118 H CA -1.114 55.051 56.048 0.196 0.000 1.130 118 H CB 0.519 30.276 29.762 -0.009 0.000 1.836 118 H HN 0.271 nan 8.280 nan 0.000 0.522 119 A N 0.612 123.720 122.820 0.480 0.000 2.430 119 A HA 0.677 4.997 4.320 -0.000 0.000 0.300 119 A C -0.913 176.818 177.584 0.245 0.000 1.124 119 A CA -0.601 51.716 52.037 0.466 0.000 0.766 119 A CB 1.846 21.208 19.000 0.603 0.000 1.328 119 A HN 0.604 nan 8.150 nan 0.000 0.424 120 S N -0.055 115.706 115.700 0.102 0.000 2.482 120 S HA 0.702 5.172 4.470 -0.000 0.000 0.303 120 S C -0.301 174.005 174.600 -0.489 0.000 1.091 120 S CA -0.185 57.864 58.200 -0.253 0.000 1.057 120 S CB 1.630 64.607 63.200 -0.371 0.000 1.031 120 S HN 1.387 nan 8.310 nan 0.000 0.485 121 A N 3.039 125.335 122.820 -0.872 0.000 2.273 121 A HA 0.739 5.059 4.320 -0.000 0.000 0.315 121 A C -1.342 175.585 177.584 -1.095 0.000 1.256 121 A CA -0.479 50.822 52.037 -1.226 0.000 0.851 121 A CB 0.170 17.799 19.000 -2.285 0.000 1.172 121 A HN 0.777 nan 8.150 nan 0.000 0.508 122 Y N 1.453 121.563 120.300 -0.317 0.000 2.446 122 Y HA 0.385 4.935 4.550 -0.000 0.000 0.338 122 Y C 0.577 176.598 175.900 0.202 0.000 1.055 122 Y CA -0.826 57.246 58.100 -0.048 0.000 1.101 122 Y CB 1.851 40.289 38.460 -0.037 0.000 1.221 122 Y HN 0.447 nan 8.280 nan 0.000 0.460 123 K N 2.319 122.936 120.400 0.361 0.000 2.284 123 K HA 0.510 4.830 4.320 -0.000 0.000 0.287 123 K C -0.668 176.051 176.600 0.197 0.000 1.081 123 K CA -0.273 56.174 56.287 0.267 0.000 0.910 123 K CB 1.053 33.698 32.500 0.241 0.000 1.088 123 K HN 0.732 nan 8.250 nan 0.000 0.478 124 A N 4.276 127.163 122.820 0.111 0.000 2.252 124 A HA 0.288 4.608 4.320 -0.000 0.000 0.309 124 A C -0.760 176.832 177.584 0.012 0.000 1.285 124 A CA -0.421 51.635 52.037 0.032 0.000 0.900 124 A CB 0.050 19.035 19.000 -0.026 0.000 1.157 124 A HN 0.763 nan 8.150 nan 0.000 0.536 125 H N 0.691 119.757 119.070 -0.006 0.000 2.595 125 H HA 0.481 5.037 4.556 -0.000 0.000 0.346 125 H C 0.831 176.159 175.328 -0.001 0.000 1.181 125 H CA 0.722 56.772 56.048 0.003 0.000 1.242 125 H CB 1.367 31.131 29.762 0.004 0.000 1.652 125 H HN 0.714 nan 8.280 nan 0.000 0.548 126 T N 1.495 116.149 114.554 0.167 0.000 2.437 126 T HA -0.082 4.268 4.350 -0.000 0.000 0.212 126 T C -0.122 174.626 174.700 0.079 0.000 1.046 126 T CA 0.294 62.456 62.100 0.104 0.000 1.191 126 T CB -0.805 68.133 68.868 0.116 0.000 1.010 126 T HN 0.607 nan 8.240 nan 0.000 0.462 127 A N 5.041 127.900 122.820 0.064 0.000 2.309 127 A HA 0.599 4.919 4.320 -0.000 0.000 0.298 127 A C 0.577 178.202 177.584 0.069 0.000 1.165 127 A CA -0.512 51.564 52.037 0.065 0.000 0.821 127 A CB 1.104 20.156 19.000 0.086 0.000 1.102 127 A HN 0.928 nan 8.150 nan 0.000 0.500 128 S N 0.956 116.701 115.700 0.074 0.000 2.537 128 S HA 0.482 4.952 4.470 -0.000 0.000 0.275 128 S C -0.490 174.188 174.600 0.130 0.000 1.272 128 S CA -0.488 57.775 58.200 0.105 0.000 1.050 128 S CB 0.330 63.600 63.200 0.117 0.000 0.961 128 S HN 0.788 nan 8.310 nan 0.000 0.496 129 L N 5.568 126.872 121.223 0.135 0.000 2.275 129 L HA 0.615 4.955 4.340 -0.000 0.000 0.288 129 L C -0.347 176.562 176.870 0.064 0.000 1.046 129 L CA 0.022 54.919 54.840 0.095 0.000 0.805 129 L CB 0.992 43.099 42.059 0.079 0.000 1.193 129 L HN 0.564 nan 8.230 nan 0.000 0.426 130 K N 4.937 125.323 120.400 -0.024 0.000 2.376 130 K HA 0.814 5.134 4.320 -0.000 0.000 0.257 130 K C -1.435 175.068 176.600 -0.161 0.000 0.939 130 K CA -0.328 55.856 56.287 -0.172 0.000 0.809 130 K CB 1.760 34.117 32.500 -0.238 0.000 1.121 130 K HN 0.777 nan 8.250 nan 0.000 0.425 131 A N 3.408 126.093 122.820 -0.225 0.000 2.309 131 A HA 0.602 4.922 4.320 -0.000 0.000 0.317 131 A C -0.894 176.544 177.584 -0.244 0.000 1.134 131 A CA -0.658 51.245 52.037 -0.223 0.000 0.866 131 A CB 0.993 19.819 19.000 -0.290 0.000 1.329 131 A HN 0.687 nan 8.150 nan 0.000 0.477 132 K N 0.974 121.246 120.400 -0.213 0.000 2.992 132 K HA 0.462 4.782 4.320 -0.000 0.000 0.178 132 K C -1.486 175.005 176.600 -0.181 0.000 1.122 132 K CA -0.199 55.977 56.287 -0.186 0.000 0.926 132 K CB 0.700 33.124 32.500 -0.125 0.000 1.121 132 K HN 0.472 nan 8.250 nan 0.000 0.610 133 V N 2.106 121.858 119.914 -0.270 0.000 2.686 133 V HA 0.288 4.408 4.120 -0.000 0.000 0.295 133 V C 0.386 176.399 176.094 -0.134 0.000 1.055 133 V CA -0.431 61.725 62.300 -0.239 0.000 1.050 133 V CB 1.182 32.735 31.823 -0.451 0.000 0.984 133 V HN 0.505 nan 8.190 nan 0.000 0.482 134 R N 2.927 123.387 120.500 -0.066 0.000 2.265 134 R HA 0.613 4.953 4.340 -0.000 0.000 0.328 134 R C -1.263 175.032 176.300 -0.009 0.000 0.969 134 R CA -0.382 55.698 56.100 -0.033 0.000 0.832 134 R CB 1.402 31.694 30.300 -0.013 0.000 1.139 134 R HN 0.609 nan 8.270 nan 0.000 0.457 135 V N 5.978 125.876 119.914 -0.028 0.000 2.539 135 V HA 0.495 4.615 4.120 -0.000 0.000 0.292 135 V C 0.208 176.339 176.094 0.060 0.000 1.045 135 V CA -0.520 61.765 62.300 -0.025 0.000 0.945 135 V CB 1.735 33.428 31.823 -0.217 0.000 0.993 135 V HN 0.796 nan 8.190 nan 0.000 0.464 136 M N 5.957 125.635 119.600 0.130 0.000 2.182 136 M HA 0.461 4.941 4.480 -0.000 0.000 0.266 136 M C -1.757 174.691 176.300 0.246 0.000 0.989 136 M CA -0.387 54.998 55.300 0.141 0.000 1.003 136 M CB 1.993 34.637 32.600 0.073 0.000 1.812 136 M HN 0.879 nan 8.290 nan 0.000 0.472 137 Y N 0.526 120.830 120.300 0.007 0.000 2.348 137 Y HA 0.700 5.250 4.550 -0.000 0.000 0.321 137 Y C 0.141 176.035 175.900 -0.011 0.000 1.163 137 Y CA -0.146 57.951 58.100 -0.005 0.000 1.070 137 Y CB 0.866 39.325 38.460 -0.003 0.000 1.250 137 Y HN 0.917 nan 8.280 nan 0.000 0.425 138 G N 3.652 112.381 108.800 -0.118 0.000 2.609 138 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.288 138 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.288 138 G C -0.434 174.370 174.900 -0.160 0.000 1.211 138 G CA 0.612 45.612 45.100 -0.165 0.000 0.963 138 G HN 0.783 nan 8.290 nan 0.000 0.541 139 N N 1.250 119.821 118.700 -0.214 0.000 2.914 139 N HA 0.514 5.254 4.740 -0.000 0.000 0.304 139 N C -0.609 174.807 175.510 -0.157 0.000 1.727 139 N CA 0.655 53.620 53.050 -0.141 0.000 0.986 139 N CB 1.176 39.605 38.487 -0.098 0.000 1.297 139 N HN 1.265 nan 8.380 nan 0.000 0.490 140 V N -1.078 118.739 119.914 -0.162 0.000 2.653 140 V HA 0.441 4.561 4.120 -0.000 0.000 0.298 140 V C -0.114 175.951 176.094 -0.050 0.000 1.097 140 V CA -0.990 61.244 62.300 -0.110 0.000 0.908 140 V CB 1.748 33.486 31.823 -0.143 0.000 1.024 140 V HN 0.053 nan 8.190 nan 0.000 0.435 141 N N 2.764 121.447 118.700 -0.028 0.000 2.453 141 N HA 0.152 4.892 4.740 -0.000 0.000 0.270 141 N C 0.166 175.672 175.510 -0.007 0.000 1.195 141 N CA 0.007 53.050 53.050 -0.012 0.000 0.902 141 N CB 0.433 38.912 38.487 -0.014 0.000 1.186 141 N HN 0.916 nan 8.380 nan 0.000 0.510 142 Q N -0.112 119.687 119.800 -0.002 0.000 2.288 142 Q HA 0.229 4.569 4.340 -0.000 0.000 0.254 142 Q C -0.665 175.331 176.000 -0.006 0.000 0.932 142 Q CA 0.001 55.804 55.803 0.001 0.000 0.902 142 Q CB 0.899 29.646 28.738 0.015 0.000 1.203 142 Q HN 0.145 nan 8.270 nan 0.000 0.415 143 T N 2.150 116.696 114.554 -0.013 0.000 2.932 143 T HA 0.662 5.012 4.350 -0.000 0.000 0.289 143 T C -1.678 173.002 174.700 -0.033 0.000 1.039 143 T CA -0.572 61.510 62.100 -0.030 0.000 1.024 143 T CB 1.533 70.382 68.868 -0.032 0.000 1.090 143 T HN 0.435 nan 8.240 nan 0.000 0.496 144 V N 2.581 122.459 119.914 -0.060 0.000 3.048 144 V HA 0.573 4.693 4.120 -0.000 0.000 0.303 144 V C -1.833 174.192 176.094 -0.114 0.000 1.214 144 V CA -0.781 61.485 62.300 -0.056 0.000 0.984 144 V CB 2.589 34.404 31.823 -0.015 0.000 1.054 144 V HN 1.017 nan 8.190 nan 0.000 0.430 145 D N 3.140 123.476 120.400 -0.107 0.000 2.163 145 D HA 0.729 5.368 4.640 -0.000 0.000 0.248 145 D C -0.874 175.297 176.300 -0.215 0.000 1.035 145 D CA 0.117 54.007 54.000 -0.184 0.000 0.872 145 D CB 2.132 42.824 40.800 -0.179 0.000 1.183 145 D HN 0.663 nan 8.370 nan 0.000 0.445 146 V N 2.084 121.789 119.914 -0.347 0.000 2.966 146 V HA 0.278 4.397 4.120 -0.000 0.000 0.288 146 V C -1.888 173.950 176.094 -0.427 0.000 1.380 146 V CA -0.709 61.368 62.300 -0.371 0.000 0.966 146 V CB 0.969 32.755 31.823 -0.062 0.000 1.115 146 V HN 0.511 nan 8.190 nan 0.000 0.436 147 Y N 4.529 124.602 120.300 -0.378 0.000 2.465 147 Y HA 0.326 4.876 4.550 -0.000 0.000 0.331 147 Y C 1.057 176.950 175.900 -0.012 0.000 1.102 147 Y CA 0.058 58.059 58.100 -0.164 0.000 1.358 147 Y CB 1.328 39.704 38.460 -0.140 0.000 1.213 147 Y HN 0.461 nan 8.280 nan 0.000 0.525 148 V N 5.074 125.067 119.914 0.132 0.000 2.248 148 V HA 0.017 4.137 4.120 -0.000 0.000 0.309 148 V C -0.020 176.165 176.094 0.152 0.000 1.722 148 V CA -0.411 61.974 62.300 0.142 0.000 1.693 148 V CB -1.968 29.898 31.823 0.072 0.000 1.470 148 V HN 0.733 nan 8.190 nan 0.000 0.518 149 N N 0.887 119.695 118.700 0.180 0.000 2.671 149 N HA 0.381 5.121 4.740 -0.000 0.000 0.303 149 N C 1.143 176.731 175.510 0.130 0.000 1.277 149 N CA -0.401 52.728 53.050 0.132 0.000 0.933 149 N CB 1.102 39.652 38.487 0.106 0.000 1.190 149 N HN 0.051 nan 8.380 nan 0.000 0.600 150 G N -1.910 106.944 108.800 0.089 0.000 3.026 150 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.208 150 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.208 150 G C 0.246 175.190 174.900 0.073 0.000 1.169 150 G CA 0.224 45.367 45.100 0.073 0.000 0.788 150 G HN 0.675 nan 8.290 nan 0.000 0.533 151 D N -1.061 119.400 120.400 0.101 0.000 2.929 151 D HA 0.060 4.700 4.640 -0.000 0.000 0.291 151 D C 0.792 177.163 176.300 0.118 0.000 1.086 151 D CA -0.312 53.738 54.000 0.083 0.000 0.971 151 D CB 0.033 40.869 40.800 0.060 0.000 1.275 151 D HN 0.277 nan 8.370 nan 0.000 0.469 152 H N 0.088 119.217 119.070 0.098 0.000 2.771 152 H HA 0.499 5.055 4.556 -0.000 0.000 0.364 152 H C -0.879 174.539 175.328 0.151 0.000 1.133 152 H CA 0.455 56.587 56.048 0.140 0.000 1.423 152 H CB 0.775 30.679 29.762 0.236 0.000 1.425 152 H HN 0.092 nan 8.280 nan 0.000 0.606 153 A N 3.905 126.527 122.820 -0.330 0.000 2.520 153 A HA 0.588 4.908 4.320 -0.000 0.000 0.298 153 A C -1.583 175.947 177.584 -0.090 0.000 1.051 153 A CA -0.599 51.393 52.037 -0.075 0.000 0.690 153 A CB 1.435 20.401 19.000 -0.056 0.000 1.281 153 A HN 0.537 nan 8.150 nan 0.000 0.402 154 V N 1.145 121.145 119.914 0.143 0.000 2.709 154 V HA 0.567 4.687 4.120 -0.000 0.000 0.308 154 V C -0.070 176.164 176.094 0.232 0.000 1.062 154 V CA -0.549 61.870 62.300 0.200 0.000 0.901 154 V CB 2.242 34.254 31.823 0.315 0.000 1.003 154 V HN 0.942 nan 8.190 nan 0.000 0.425 155 T N 5.951 120.613 114.554 0.179 0.000 2.771 155 T HA 0.702 5.052 4.350 -0.000 0.000 0.291 155 T C -0.287 174.560 174.700 0.245 0.000 0.954 155 T CA 0.032 62.249 62.100 0.195 0.000 1.045 155 T CB 0.292 69.233 68.868 0.122 0.000 0.917 155 T HN 0.452 nan 8.240 nan 0.000 0.484 156 I N 1.810 122.595 120.570 0.358 0.000 2.529 156 I HA 0.442 4.612 4.170 -0.000 0.000 0.284 156 I C 0.892 177.276 176.117 0.444 0.000 1.088 156 I CA -0.865 60.645 61.300 0.350 0.000 1.062 156 I CB 1.700 39.880 38.000 0.300 0.000 1.218 156 I HN 0.859 nan 8.210 nan 0.000 0.442 157 G N 4.013 112.970 108.800 0.262 0.000 2.249 157 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.273 157 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.273 157 G C 1.002 176.033 174.900 0.219 0.000 1.036 157 G CA 0.595 45.813 45.100 0.197 0.000 0.824 157 G HN 1.667 nan 8.290 nan 0.000 0.504 158 G N -2.373 106.534 108.800 0.179 0.000 2.166 158 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.260 158 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.260 158 G C 0.337 175.314 174.900 0.128 0.000 0.986 158 G CA 1.113 46.293 45.100 0.134 0.000 0.683 158 G HN 1.683 nan 8.290 nan 0.000 0.527 159 T N 1.768 116.425 114.554 0.172 0.000 2.794 159 T HA 0.538 4.888 4.350 -0.000 0.000 0.280 159 T C 0.066 174.721 174.700 -0.074 0.000 0.987 159 T CA -0.597 61.498 62.100 -0.009 0.000 0.993 159 T CB 1.718 70.506 68.868 -0.134 0.000 0.939 159 T HN 0.233 nan 8.240 nan 0.000 0.449 160 Q N 2.247 121.936 119.800 -0.184 0.000 2.327 160 Q HA 0.413 4.753 4.340 -0.000 0.000 0.254 160 Q C -0.960 174.805 176.000 -0.391 0.000 0.952 160 Q CA 0.244 55.966 55.803 -0.135 0.000 0.884 160 Q CB 0.711 29.386 28.738 -0.104 0.000 1.224 160 Q HN 0.577 nan 8.270 nan 0.000 0.422 161 F N 1.621 121.535 119.950 -0.059 0.000 2.547 161 F HA 0.506 5.033 4.527 -0.000 0.000 0.316 161 F C -0.009 175.710 175.800 -0.136 0.000 1.121 161 F CA -0.611 57.285 58.000 -0.174 0.000 0.911 161 F CB 1.490 40.391 39.000 -0.166 0.000 1.179 161 F HN 0.277 nan 8.300 nan 0.000 0.443 162 I N 4.130 124.643 120.570 -0.094 0.000 2.468 162 I HA 0.275 4.445 4.170 -0.000 0.000 0.284 162 I C -1.290 174.758 176.117 -0.114 0.000 1.038 162 I CA -0.560 60.740 61.300 0.000 0.000 1.083 162 I CB 1.407 39.414 38.000 0.011 0.000 1.223 162 I HN 0.363 nan 8.210 nan 0.000 0.443 163 F N 4.567 124.598 119.950 0.135 0.000 2.413 163 F HA 0.439 4.966 4.527 -0.000 0.000 0.359 163 F C 1.333 177.176 175.800 0.071 0.000 1.122 163 F CA -0.289 57.762 58.000 0.085 0.000 1.160 163 F CB 0.801 39.839 39.000 0.064 0.000 1.146 163 F HN 0.447 nan 8.300 nan 0.000 0.514 164 G N 3.392 112.284 108.800 0.153 0.000 2.525 164 G HA2 0.359 4.319 3.960 -0.000 0.000 0.276 164 G HA3 0.359 4.319 3.960 -0.000 0.000 0.276 164 G C -2.746 172.215 174.900 0.103 0.000 1.388 164 G CA -1.325 43.834 45.100 0.100 0.000 1.050 164 G HN 0.312 nan 8.290 nan 0.000 0.520 165 P HA 0.204 nan 4.420 nan 0.000 0.276 165 P C -0.063 177.269 177.300 0.054 0.000 1.235 165 P CA -0.637 62.502 63.100 0.065 0.000 0.772 165 P CB 0.951 32.680 31.700 0.049 0.000 0.871 166 L N 3.401 124.658 121.223 0.057 0.000 2.543 166 L HA -0.067 4.273 4.340 -0.000 0.000 0.285 166 L C 1.441 178.327 176.870 0.028 0.000 1.236 166 L CA 0.970 55.835 54.840 0.041 0.000 0.871 166 L CB 0.097 42.185 42.059 0.050 0.000 1.121 166 L HN 0.467 nan 8.230 nan 0.000 0.501 167 S N 0.771 116.476 115.700 0.008 0.000 2.547 167 S HA 0.012 4.482 4.470 -0.000 0.000 0.235 167 S C 0.765 175.366 174.600 0.003 0.000 0.980 167 S CA 0.492 58.691 58.200 -0.002 0.000 0.941 167 S CB -0.284 62.902 63.200 -0.023 0.000 0.763 167 S HN 0.610 nan 8.310 nan 0.000 0.532 168 S N -0.254 115.456 115.700 0.017 0.000 2.538 168 S HA 0.708 5.178 4.470 -0.000 0.000 0.288 168 S C -0.042 174.614 174.600 0.094 0.000 1.108 168 S CA -0.300 57.926 58.200 0.045 0.000 0.971 168 S CB 1.631 64.839 63.200 0.012 0.000 1.041 168 S HN 0.385 nan 8.310 nan 0.000 0.483 169 A N 3.772 126.659 122.820 0.112 0.000 2.415 169 A HA 0.284 4.604 4.320 -0.000 0.000 0.248 169 A C 0.021 177.692 177.584 0.145 0.000 1.299 169 A CA -0.614 51.487 52.037 0.107 0.000 0.899 169 A CB -0.459 18.584 19.000 0.072 0.000 0.997 169 A HN 0.819 nan 8.150 nan 0.000 0.506 170 W N 0.556 121.860 121.300 0.005 0.000 2.150 170 W HA 0.455 5.115 4.660 -0.000 0.000 0.341 170 W C 0.182 176.717 176.519 0.027 0.000 1.276 170 W CA 1.304 58.661 57.345 0.019 0.000 1.238 170 W CB 0.618 30.088 29.460 0.015 0.000 1.128 170 W HN 0.130 nan 8.180 nan 0.000 0.581 171 T N 5.877 119.751 114.554 -1.133 0.000 2.932 171 T HA 0.307 4.657 4.350 -0.000 0.000 0.318 171 T C -1.987 171.718 174.700 -1.659 0.000 1.265 171 T CA -1.505 59.871 62.100 -1.207 0.000 1.036 171 T CB 1.784 70.405 68.868 -0.412 0.000 1.209 171 T HN 0.394 nan 8.240 nan 0.000 0.484 172 P HA 0.201 nan 4.420 nan 0.000 0.236 172 P C -0.008 176.868 177.300 -0.706 0.000 1.177 172 P CA 0.173 62.680 63.100 -0.987 0.000 0.773 172 P CB -0.078 31.128 31.700 -0.824 0.000 0.878 173 F N 0.699 120.486 119.950 -0.272 0.000 2.394 173 F HA 0.273 4.800 4.527 -0.000 0.000 0.340 173 F C 1.055 176.775 175.800 -0.133 0.000 1.105 173 F CA -0.968 56.945 58.000 -0.145 0.000 1.124 173 F CB 0.563 39.497 39.000 -0.110 0.000 1.145 173 F HN -0.263 nan 8.300 nan 0.000 0.505 174 D N 0.543 121.010 120.400 0.112 0.000 2.478 174 D HA 0.056 4.696 4.640 -0.000 0.000 0.269 174 D C 1.093 177.413 176.300 0.034 0.000 1.232 174 D CA -0.408 53.615 54.000 0.039 0.000 1.059 174 D CB 0.419 41.241 40.800 0.036 0.000 1.104 174 D HN 0.414 nan 8.370 nan 0.000 0.566 175 N N -0.194 118.497 118.700 -0.015 0.000 2.166 175 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 175 N C -0.423 175.078 175.510 -0.015 0.000 1.019 175 N CA 1.167 54.184 53.050 -0.054 0.000 0.856 175 N CB 0.221 38.656 38.487 -0.087 0.000 0.993 175 N HN 0.246 nan 8.380 nan 0.000 0.426 176 K N 0.397 120.804 120.400 0.011 0.000 2.345 176 K HA 0.435 4.755 4.320 -0.000 0.000 0.255 176 K C -0.481 176.253 176.600 0.223 0.000 0.934 176 K CA -0.531 55.819 56.287 0.104 0.000 0.801 176 K CB 2.257 34.632 32.500 -0.210 0.000 1.137 176 K HN 0.074 nan 8.250 nan 0.000 0.424 177 I N -1.551 119.226 120.570 0.345 0.000 3.108 177 I HA 0.703 4.873 4.170 -0.000 0.000 0.312 177 I C -1.011 175.280 176.117 0.291 0.000 1.095 177 I CA -1.233 60.243 61.300 0.294 0.000 1.000 177 I CB 2.114 40.238 38.000 0.206 0.000 1.229 177 I HN 0.150 nan 8.210 nan 0.000 0.454 178 V N 3.140 123.217 119.914 0.272 0.000 2.686 178 V HA 0.454 4.574 4.120 -0.000 0.000 0.306 178 V C -0.412 175.921 176.094 0.398 0.000 1.065 178 V CA -0.583 61.852 62.300 0.224 0.000 0.894 178 V CB 2.040 33.893 31.823 0.049 0.000 1.004 178 V HN 0.575 nan 8.190 nan 0.000 0.424 179 V N 4.707 124.843 119.914 0.369 0.000 2.483 179 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 179 V C -0.153 176.243 176.094 0.504 0.000 1.035 179 V CA -0.154 62.372 62.300 0.376 0.000 0.896 179 V CB 1.637 33.650 31.823 0.316 0.000 0.986 179 V HN 0.878 nan 8.190 nan 0.000 0.447 180 Y N 4.487 125.042 120.300 0.425 0.000 2.917 180 Y HA 0.406 4.956 4.550 -0.000 0.000 0.177 180 Y C 1.584 177.618 175.900 0.223 0.000 0.935 180 Y CA 0.672 59.031 58.100 0.432 0.000 1.653 180 Y CB 0.090 38.951 38.460 0.669 0.000 1.223 180 Y HN 0.418 nan 8.280 nan 0.000 0.443 181 K N 0.199 120.465 120.400 -0.223 0.000 2.558 181 K HA 0.086 4.406 4.320 -0.000 0.000 0.191 181 K C 0.703 177.248 176.600 -0.091 0.000 1.085 181 K CA 1.036 57.135 56.287 -0.315 0.000 1.163 181 K CB -0.737 31.533 32.500 -0.382 0.000 1.559 181 K HN 0.332 nan 8.250 nan 0.000 0.466 182 D N 1.448 121.812 120.400 -0.061 0.000 2.368 182 D HA 0.109 4.749 4.640 -0.000 0.000 0.218 182 D C -0.255 176.020 176.300 -0.041 0.000 1.112 182 D CA 0.242 54.220 54.000 -0.036 0.000 0.834 182 D CB 0.458 41.239 40.800 -0.031 0.000 0.953 182 D HN 0.267 nan 8.370 nan 0.000 0.505 183 E N 0.086 120.255 120.200 -0.053 0.000 2.222 183 E HA 0.552 4.902 4.350 -0.000 0.000 0.267 183 E C -0.888 175.540 176.600 -0.287 0.000 0.963 183 E CA -0.956 55.330 56.400 -0.191 0.000 0.837 183 E CB 3.153 32.696 29.700 -0.263 0.000 1.183 183 E HN -0.204 nan 8.360 nan 0.000 0.403 184 V N 2.385 122.040 119.914 -0.431 0.000 2.823 184 V HA 0.588 4.708 4.120 -0.000 0.000 0.312 184 V C -1.833 173.956 176.094 -0.508 0.000 1.072 184 V CA -0.546 61.577 62.300 -0.295 0.000 0.937 184 V CB 1.138 32.957 31.823 -0.006 0.000 1.013 184 V HN 0.560 nan 8.190 nan 0.000 0.430 185 F N 3.740 123.815 119.950 0.209 0.000 2.540 185 F HA 0.553 5.080 4.527 -0.000 0.000 0.317 185 F C 0.335 176.233 175.800 0.163 0.000 1.104 185 F CA -0.845 57.265 58.000 0.184 0.000 0.913 185 F CB 1.795 40.930 39.000 0.225 0.000 1.170 185 F HN 0.348 nan 8.300 nan 0.000 0.450 186 N N 3.414 122.297 118.700 0.304 0.000 2.401 186 N HA 0.170 4.910 4.740 -0.000 0.000 0.255 186 N C -1.058 174.561 175.510 0.181 0.000 1.110 186 N CA 0.017 53.194 53.050 0.212 0.000 0.949 186 N CB 1.408 39.980 38.487 0.142 0.000 1.110 186 N HN 0.694 nan 8.380 nan 0.000 0.490 187 Q N 1.384 121.278 119.800 0.156 0.000 2.295 187 Q HA 0.108 4.448 4.340 -0.000 0.000 0.268 187 Q C -1.814 174.216 176.000 0.049 0.000 1.010 187 Q CA -0.686 55.172 55.803 0.091 0.000 0.856 187 Q CB 1.547 30.306 28.738 0.036 0.000 1.349 187 Q HN 0.302 nan 8.270 nan 0.000 0.412 188 D N 4.419 124.803 120.400 -0.026 0.000 2.619 188 D HA 0.158 4.798 4.640 -0.000 0.000 0.224 188 D C -0.576 175.659 176.300 -0.108 0.000 1.133 188 D CA -0.344 53.572 54.000 -0.139 0.000 1.017 188 D CB -0.492 40.253 40.800 -0.091 0.000 1.077 188 D HN 0.332 nan 8.370 nan 0.000 0.503 189 F N 1.176 121.130 119.950 0.007 0.000 2.496 189 F HA 0.498 5.025 4.527 -0.000 0.000 0.344 189 F C -2.126 173.800 175.800 0.209 0.000 1.155 189 F CA -2.255 55.817 58.000 0.119 0.000 1.302 189 F CB -0.613 38.485 39.000 0.163 0.000 1.159 189 F HN 0.043 nan 8.300 nan 0.000 0.595 190 P HA 0.272 nan 4.420 nan 0.000 0.278 190 P C -2.754 174.819 177.300 0.455 0.000 1.238 190 P CA -1.367 61.912 63.100 0.299 0.000 0.794 190 P CB 0.754 32.589 31.700 0.224 0.000 0.955 191 P HA 0.040 nan 4.420 nan 0.000 0.271 191 P C -0.445 176.970 177.300 0.191 0.000 1.244 191 P CA -0.065 63.224 63.100 0.316 0.000 0.793 191 P CB 0.087 31.866 31.700 0.131 0.000 0.984 192 Y N 0.649 121.011 120.300 0.103 0.000 2.544 192 Y HA 0.319 4.869 4.550 -0.000 0.000 0.330 192 Y C 1.591 177.293 175.900 -0.330 0.000 1.136 192 Y CA 1.928 59.934 58.100 -0.157 0.000 1.417 192 Y CB -0.411 38.045 38.460 -0.006 0.000 1.229 192 Y HN 0.756 nan 8.280 nan 0.000 0.532 193 G N 2.661 110.695 108.800 -1.277 0.000 2.194 193 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.236 193 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.236 193 G C 0.493 174.666 174.900 -1.212 0.000 0.987 193 G CA 0.476 44.680 45.100 -1.494 0.000 0.635 193 G HN 1.303 nan 8.290 nan 0.000 0.520 194 S N -0.309 114.972 115.700 -0.698 0.000 2.937 194 S HA 0.598 5.068 4.470 -0.000 0.000 0.252 194 S C 1.046 175.595 174.600 -0.085 0.000 1.022 194 S CA 0.771 58.814 58.200 -0.262 0.000 1.079 194 S CB 0.752 63.874 63.200 -0.130 0.000 1.035 194 S HN 1.598 nan 8.310 nan 0.000 0.594 195 G N 1.675 110.428 108.800 -0.079 0.000 2.432 195 G HA2 0.417 4.377 3.960 -0.000 0.000 0.239 195 G HA3 0.417 4.377 3.960 -0.000 0.000 0.239 195 G C -0.279 174.697 174.900 0.128 0.000 1.291 195 G CA 0.008 45.145 45.100 0.063 0.000 0.863 195 G HN 0.266 nan 8.290 nan 0.000 0.560 196 Q N 1.075 120.924 119.800 0.082 0.000 2.248 196 Q HA 0.387 4.727 4.340 -0.000 0.000 0.263 196 Q C -2.363 173.655 176.000 0.030 0.000 1.007 196 Q CA -1.835 54.001 55.803 0.055 0.000 0.877 196 Q CB 2.092 30.860 28.738 0.050 0.000 1.315 196 Q HN 0.311 nan 8.270 nan 0.000 0.454 197 P HA 0.193 nan 4.420 nan 0.000 0.280 197 P C 0.470 177.767 177.300 -0.006 0.000 1.244 197 P CA 0.359 63.450 63.100 -0.015 0.000 0.784 197 P CB 0.699 32.378 31.700 -0.036 0.000 0.913 198 G N 1.525 110.337 108.800 0.021 0.000 2.205 198 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.261 198 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.261 198 G C 0.409 175.284 174.900 -0.043 0.000 0.980 198 G CA -0.181 44.916 45.100 -0.005 0.000 0.632 198 G HN 0.566 nan 8.290 nan 0.000 0.533 199 R N -0.944 119.579 120.500 0.038 0.000 2.943 199 R HA 0.616 4.956 4.340 -0.000 0.000 0.246 199 R C 0.041 176.492 176.300 0.252 0.000 1.201 199 R CA -1.091 55.096 56.100 0.145 0.000 1.056 199 R CB 0.103 30.478 30.300 0.125 0.000 1.243 199 R HN 0.210 nan 8.270 nan 0.000 0.498 200 F N 0.766 120.828 119.950 0.186 0.000 2.629 200 F HA 0.114 4.641 4.527 -0.000 0.000 0.377 200 F C 1.273 177.137 175.800 0.106 0.000 1.101 200 F CA 2.104 60.161 58.000 0.096 0.000 1.301 200 F CB 0.338 39.260 39.000 -0.130 0.000 1.062 200 F HN 0.829 nan 8.300 nan 0.000 0.583 201 G N 3.952 112.411 108.800 -0.568 0.000 2.136 201 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.242 201 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.242 201 G C 0.599 175.404 174.900 -0.158 0.000 0.989 201 G CA 0.557 45.443 45.100 -0.356 0.000 0.682 201 G HN 0.909 nan 8.290 nan 0.000 0.522 202 D N 0.138 120.492 120.400 -0.076 0.000 2.149 202 D HA -0.044 4.596 4.640 -0.000 0.000 0.198 202 D C 1.566 177.807 176.300 -0.098 0.000 0.990 202 D CA 1.558 55.535 54.000 -0.037 0.000 0.839 202 D CB -0.279 40.536 40.800 0.025 0.000 0.948 202 D HN 1.140 nan 8.370 nan 0.000 0.460 203 I N -3.054 117.457 120.570 -0.098 0.000 2.493 203 I HA 0.516 4.686 4.170 -0.000 0.000 0.298 203 I C -1.256 174.775 176.117 -0.144 0.000 0.998 203 I CA -1.041 60.191 61.300 -0.113 0.000 1.137 203 I CB 1.799 39.761 38.000 -0.062 0.000 1.310 203 I HN -0.221 nan 8.210 nan 0.000 0.445 204 Q N 4.837 124.577 119.800 -0.102 0.000 2.285 204 Q HA 0.502 4.842 4.340 -0.000 0.000 0.269 204 Q C -1.262 174.836 176.000 0.165 0.000 1.030 204 Q CA -0.794 54.933 55.803 -0.127 0.000 0.788 204 Q CB 2.472 30.949 28.738 -0.435 0.000 1.266 204 Q HN 0.897 nan 8.270 nan 0.000 0.438 205 S N 1.237 117.046 115.700 0.182 0.000 2.557 205 S HA 0.456 4.926 4.470 -0.000 0.000 0.291 205 S C 0.535 175.191 174.600 0.094 0.000 1.116 205 S CA -0.921 57.381 58.200 0.170 0.000 0.992 205 S CB 1.894 65.128 63.200 0.057 0.000 1.028 205 S HN 0.530 nan 8.310 nan 0.000 0.484 206 R N 1.563 122.042 120.500 -0.034 0.000 2.112 206 R HA -0.043 4.297 4.340 -0.000 0.000 0.242 206 R C 1.448 177.714 176.300 -0.057 0.000 1.137 206 R CA 2.160 58.185 56.100 -0.125 0.000 0.944 206 R CB -1.503 28.675 30.300 -0.203 0.000 0.857 206 R HN 0.958 nan 8.270 nan 0.000 0.435 207 T N -4.414 110.112 114.554 -0.046 0.000 2.773 207 T HA 0.401 4.751 4.350 -0.000 0.000 0.278 207 T C 1.373 176.037 174.700 -0.061 0.000 1.011 207 T CA -0.630 61.444 62.100 -0.043 0.000 1.014 207 T CB 1.296 70.142 68.868 -0.035 0.000 1.293 207 T HN -0.188 nan 8.240 nan 0.000 0.554 208 V N 1.702 121.559 119.914 -0.094 0.000 2.346 208 V HA -0.031 4.089 4.120 -0.000 0.000 0.244 208 V C 2.946 178.980 176.094 -0.100 0.000 1.037 208 V CA 1.792 63.993 62.300 -0.165 0.000 1.029 208 V CB -0.876 30.776 31.823 -0.285 0.000 0.663 208 V HN 0.988 nan 8.190 nan 0.000 0.454 209 E N 1.221 121.381 120.200 -0.066 0.000 2.150 209 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 209 E C 1.483 178.063 176.600 -0.032 0.000 0.985 209 E CA 0.952 57.328 56.400 -0.041 0.000 0.814 209 E CB -0.575 29.108 29.700 -0.028 0.000 0.752 209 E HN 0.450 nan 8.360 nan 0.000 0.466 210 S N 2.739 118.419 115.700 -0.033 0.000 2.715 210 S HA -0.120 4.350 4.470 -0.000 0.000 0.318 210 S C 1.209 175.799 174.600 -0.017 0.000 1.242 210 S CA 0.431 58.615 58.200 -0.026 0.000 1.044 210 S CB -0.040 63.142 63.200 -0.030 0.000 0.760 210 S HN 0.504 nan 8.310 nan 0.000 0.501 211 N N 3.820 122.512 118.700 -0.013 0.000 2.409 211 N HA -0.061 4.679 4.740 -0.000 0.000 0.179 211 N C -0.371 175.138 175.510 -0.001 0.000 1.032 211 N CA 0.299 53.343 53.050 -0.010 0.000 0.898 211 N CB -0.125 38.354 38.487 -0.015 0.000 0.971 211 N HN 0.576 nan 8.380 nan 0.000 0.441 212 D N 1.046 121.454 120.400 0.013 0.000 2.283 212 D HA 0.376 5.016 4.640 -0.000 0.000 0.248 212 D C -0.690 175.660 176.300 0.083 0.000 1.072 212 D CA -0.255 53.771 54.000 0.042 0.000 0.929 212 D CB 2.211 43.046 40.800 0.059 0.000 1.182 212 D HN 0.059 nan 8.370 nan 0.000 0.433 213 L N 2.251 123.532 121.223 0.098 0.000 2.614 213 L HA 0.227 4.567 4.340 -0.000 0.000 0.264 213 L C -1.976 174.929 176.870 0.059 0.000 0.940 213 L CA -0.719 54.177 54.840 0.093 0.000 0.903 213 L CB 1.529 43.604 42.059 0.027 0.000 1.306 213 L HN 0.323 nan 8.230 nan 0.000 0.410 214 Y N 4.778 125.010 120.300 -0.114 0.000 2.326 214 Y HA 0.814 5.364 4.550 -0.000 0.000 0.337 214 Y C -0.419 175.346 175.900 -0.224 0.000 1.023 214 Y CA 0.093 58.041 58.100 -0.254 0.000 1.143 214 Y CB 1.330 39.444 38.460 -0.576 0.000 1.183 214 Y HN 0.882 nan 8.280 nan 0.000 0.485 215 A N 6.080 128.392 122.820 -0.846 0.000 2.393 215 A HA 0.501 4.821 4.320 -0.000 0.000 0.306 215 A C -1.421 175.679 177.584 -0.806 0.000 1.050 215 A CA -0.924 50.718 52.037 -0.660 0.000 0.724 215 A CB 1.079 19.857 19.000 -0.371 0.000 1.248 215 A HN 0.879 nan 8.150 nan 0.000 0.424 216 N N 1.644 120.010 118.700 -0.557 0.000 2.653 216 N HA 0.192 4.932 4.740 -0.000 0.000 0.261 216 N C -0.114 175.257 175.510 -0.230 0.000 1.216 216 N CA 0.374 53.201 53.050 -0.371 0.000 0.784 216 N CB 1.009 39.332 38.487 -0.273 0.000 1.327 216 N HN 0.648 nan 8.380 nan 0.000 0.539 217 T N -0.467 113.934 114.554 -0.255 0.000 3.182 217 T HA 0.343 4.693 4.350 -0.000 0.000 0.277 217 T C 0.807 175.427 174.700 -0.134 0.000 1.013 217 T CA 0.394 62.365 62.100 -0.214 0.000 0.900 217 T CB 0.267 68.865 68.868 -0.449 0.000 1.098 217 T HN 0.565 nan 8.240 nan 0.000 0.543 218 A N 0.601 123.350 122.820 -0.118 0.000 2.745 218 A HA -0.122 4.198 4.320 -0.000 0.000 0.296 218 A C 0.242 177.785 177.584 -0.068 0.000 1.500 218 A CA 0.474 52.466 52.037 -0.075 0.000 0.766 218 A CB -2.597 16.380 19.000 -0.039 0.000 1.030 218 A HN 0.864 nan 8.150 nan 0.000 0.489 219 L N 0.307 121.460 121.223 -0.118 0.000 2.456 219 L HA 0.470 4.810 4.340 -0.000 0.000 0.277 219 L C 0.294 177.121 176.870 -0.072 0.000 1.124 219 L CA 0.990 55.763 54.840 -0.113 0.000 0.880 219 L CB 0.162 42.094 42.059 -0.211 0.000 1.192 219 L HN 0.292 nan 8.230 nan 0.000 0.463 220 K N 5.504 125.906 120.400 0.002 0.000 2.507 220 K HA 0.386 4.706 4.320 -0.000 0.000 0.253 220 K C -0.966 175.678 176.600 0.073 0.000 0.969 220 K CA -0.856 55.441 56.287 0.017 0.000 0.908 220 K CB 1.345 33.859 32.500 0.023 0.000 1.127 220 K HN 0.320 nan 8.250 nan 0.000 0.437 221 L N 2.362 123.616 121.223 0.050 0.000 2.506 221 L HA 0.195 4.535 4.340 -0.000 0.000 0.281 221 L C 0.323 177.279 176.870 0.144 0.000 1.228 221 L CA 0.724 55.631 54.840 0.113 0.000 0.850 221 L CB 0.382 42.499 42.059 0.096 0.000 1.110 221 L HN 0.811 nan 8.230 nan 0.000 0.496 222 A N 3.989 126.874 122.820 0.107 0.000 2.430 222 A HA 0.721 5.041 4.320 -0.000 0.000 0.300 222 A C -0.379 177.010 177.584 -0.326 0.000 1.124 222 A CA -0.806 51.218 52.037 -0.021 0.000 0.766 222 A CB 0.982 19.946 19.000 -0.061 0.000 1.328 222 A HN 0.648 nan 8.150 nan 0.000 0.424 223 R N 1.638 121.825 120.500 -0.522 0.000 2.298 223 R HA 0.396 4.736 4.340 -0.000 0.000 0.310 223 R C -2.382 173.581 176.300 -0.562 0.000 1.068 223 R CA -1.435 54.053 56.100 -1.020 0.000 0.957 223 R CB 0.532 30.454 30.300 -0.630 0.000 1.003 223 R HN 0.484 nan 8.270 nan 0.000 0.454 224 P HA 0.048 nan 4.420 nan 0.000 0.275 224 P C -0.825 176.453 177.300 -0.037 0.000 1.276 224 P CA -0.233 62.733 63.100 -0.225 0.000 0.782 224 P CB 1.061 32.649 31.700 -0.185 0.000 0.851 225 S N 5.362 121.096 115.700 0.055 0.000 2.568 225 S HA 0.255 4.725 4.470 -0.000 0.000 0.282 225 S C -1.953 172.731 174.600 0.139 0.000 1.338 225 S CA -1.169 57.060 58.200 0.048 0.000 1.045 225 S CB -0.770 62.448 63.200 0.030 0.000 0.873 225 S HN 0.389 nan 8.310 nan 0.000 0.516 226 P HA 0.348 nan 4.420 nan 0.000 0.271 226 P C 0.749 178.094 177.300 0.075 0.000 1.226 226 P CA 0.105 63.298 63.100 0.155 0.000 0.765 226 P CB 0.835 32.591 31.700 0.093 0.000 0.835 227 G N 1.832 110.647 108.800 0.025 0.000 4.040 227 G HA2 0.170 4.130 3.960 -0.000 0.000 0.192 227 G HA3 0.170 4.130 3.960 -0.000 0.000 0.192 227 G C -0.561 174.249 174.900 -0.149 0.000 0.963 227 G CA 0.215 45.278 45.100 -0.061 0.000 0.886 227 G HN 0.604 nan 8.290 nan 0.000 0.333 228 M N 0.971 120.441 119.600 -0.217 0.000 2.562 228 M HA 0.629 5.109 4.480 -0.000 0.000 0.281 228 M C -1.335 174.807 176.300 -0.263 0.000 1.195 228 M CA -0.725 54.408 55.300 -0.278 0.000 0.888 228 M CB 1.796 34.255 32.600 -0.236 0.000 1.731 228 M HN 0.221 nan 8.290 nan 0.000 0.493 229 V N 6.204 125.914 119.914 -0.339 0.000 2.450 229 V HA 0.368 4.488 4.120 -0.000 0.000 0.281 229 V C -0.045 176.152 176.094 0.171 0.000 1.019 229 V CA 0.394 62.582 62.300 -0.185 0.000 1.062 229 V CB -0.910 30.808 31.823 -0.175 0.000 0.979 229 V HN 0.964 nan 8.190 nan 0.000 0.477 230 H N 2.871 121.989 119.070 0.080 0.000 2.902 230 H HA 0.632 5.188 4.556 -0.000 0.000 0.297 230 H C -1.607 173.787 175.328 0.110 0.000 1.406 230 H CA -1.139 54.955 56.048 0.076 0.000 1.134 230 H CB 1.862 31.646 29.762 0.037 0.000 1.833 230 H HN 0.404 nan 8.280 nan 0.000 0.527 231 V N 2.476 122.342 119.914 -0.080 0.000 2.439 231 V HA 0.461 4.581 4.120 -0.000 0.000 0.277 231 V C -2.842 173.229 176.094 -0.039 0.000 1.008 231 V CA -1.233 61.010 62.300 -0.095 0.000 0.846 231 V CB 1.152 33.008 31.823 0.054 0.000 1.031 231 V HN 0.764 nan 8.190 nan 0.000 0.441 232 P HA 0.646 nan 4.420 nan 0.000 0.283 232 P C -1.696 175.629 177.300 0.041 0.000 1.271 232 P CA -0.286 62.742 63.100 -0.121 0.000 0.841 232 P CB 1.559 33.149 31.700 -0.184 0.000 1.122 233 Y N -3.456 116.817 120.300 -0.044 0.000 2.750 233 Y HA 0.665 5.215 4.550 -0.000 0.000 0.335 233 Y C -1.276 174.613 175.900 -0.019 0.000 1.252 233 Y CA -1.077 57.003 58.100 -0.033 0.000 1.064 233 Y CB 0.527 38.965 38.460 -0.037 0.000 1.321 233 Y HN 0.410 nan 8.280 nan 0.000 0.451 234 T N -0.578 114.093 114.554 0.196 0.000 3.077 234 T HA 0.417 4.767 4.350 -0.000 0.000 0.359 234 T C -0.925 173.866 174.700 0.152 0.000 1.108 234 T CA -0.619 61.546 62.100 0.108 0.000 1.170 234 T CB 1.192 70.083 68.868 0.038 0.000 1.045 234 T HN 0.881 nan 8.240 nan 0.000 0.505 235 Q N 1.630 121.564 119.800 0.224 0.000 2.180 235 Q HA 0.598 4.938 4.340 -0.000 0.000 0.241 235 Q C -0.712 175.360 176.000 0.120 0.000 0.970 235 Q CA -0.691 55.202 55.803 0.151 0.000 0.919 235 Q CB 1.194 30.056 28.738 0.208 0.000 1.222 235 Q HN 0.667 nan 8.270 nan 0.000 0.482 236 T N 3.557 118.169 114.554 0.096 0.000 2.771 236 T HA 0.399 4.749 4.350 -0.000 0.000 0.281 236 T C -2.458 172.377 174.700 0.225 0.000 0.982 236 T CA -1.297 60.867 62.100 0.107 0.000 0.978 236 T CB 1.167 70.062 68.868 0.046 0.000 0.930 236 T HN 0.466 nan 8.240 nan 0.000 0.447 237 P HA 0.082 nan 4.420 nan 0.000 0.269 237 P C 0.204 177.623 177.300 0.198 0.000 1.209 237 P CA -0.309 62.902 63.100 0.184 0.000 0.776 237 P CB 0.504 32.257 31.700 0.088 0.000 0.876 238 S N 1.130 116.879 115.700 0.083 0.000 2.593 238 S HA 0.044 4.514 4.470 -0.000 0.000 0.300 238 S C 1.902 176.641 174.600 0.232 0.000 1.267 238 S CA 0.358 58.666 58.200 0.180 0.000 1.065 238 S CB -0.562 62.632 63.200 -0.010 0.000 0.807 238 S HN 0.615 nan 8.310 nan 0.000 0.499 239 G N 4.004 112.961 108.800 0.262 0.000 2.572 239 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.216 239 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.216 239 G C 0.932 176.082 174.900 0.417 0.000 1.133 239 G CA 0.200 45.486 45.100 0.310 0.000 0.791 239 G HN 0.756 nan 8.290 nan 0.000 0.538 240 F N 1.307 121.373 119.950 0.192 0.000 2.075 240 F HA 0.068 4.595 4.527 -0.000 0.000 0.297 240 F C 2.488 178.437 175.800 0.248 0.000 1.113 240 F CA 1.799 59.930 58.000 0.219 0.000 1.218 240 F CB -0.023 39.039 39.000 0.102 0.000 0.984 240 F HN 0.075 nan 8.300 nan 0.000 0.472 241 K N -1.207 119.314 120.400 0.202 0.000 2.211 241 K HA -0.245 4.075 4.320 -0.000 0.000 0.203 241 K C 2.187 178.809 176.600 0.037 0.000 1.050 241 K CA 1.410 57.722 56.287 0.043 0.000 0.945 241 K CB -0.532 32.018 32.500 0.082 0.000 0.732 241 K HN 0.448 nan 8.250 nan 0.000 0.451 242 Y N -0.359 119.965 120.300 0.041 0.000 2.163 242 Y HA -0.246 4.304 4.550 -0.000 0.000 0.288 242 Y C 1.918 177.839 175.900 0.036 0.000 1.136 242 Y CA 1.889 60.016 58.100 0.045 0.000 1.147 242 Y CB -0.533 37.988 38.460 0.101 0.000 0.987 242 Y HN 0.249 nan 8.280 nan 0.000 0.509 243 W N 1.175 122.430 121.300 -0.074 0.000 2.421 243 W HA -0.145 4.515 4.660 -0.000 0.000 0.270 243 W C 1.094 177.384 176.519 -0.382 0.000 1.233 243 W CA 1.458 58.688 57.345 -0.193 0.000 1.226 243 W CB -0.347 29.152 29.460 0.064 0.000 1.121 243 W HN 0.092 nan 8.180 nan 0.000 0.579 244 L N 1.128 121.986 121.223 -0.607 0.000 2.633 244 L HA -0.084 4.256 4.340 -0.000 0.000 0.235 244 L C 2.198 178.712 176.870 -0.593 0.000 1.163 244 L CA 1.008 55.382 54.840 -0.777 0.000 0.859 244 L CB -0.764 40.955 42.059 -0.566 0.000 0.973 244 L HN 0.014 nan 8.230 nan 0.000 0.451 245 K N 0.233 120.300 120.400 -0.554 0.000 2.287 245 K HA -0.006 4.314 4.320 -0.000 0.000 0.199 245 K C 1.764 178.076 176.600 -0.481 0.000 1.061 245 K CA 0.256 56.274 56.287 -0.448 0.000 0.976 245 K CB 0.359 32.629 32.500 -0.383 0.000 0.898 245 K HN 0.166 nan 8.250 nan 0.000 0.492 246 E N 1.173 121.026 120.200 -0.578 0.000 2.418 246 E HA -0.101 4.248 4.350 -0.000 0.000 0.197 246 E C -0.386 175.816 176.600 -0.664 0.000 1.026 246 E CA 0.447 56.575 56.400 -0.453 0.000 0.862 246 E CB 0.206 29.791 29.700 -0.192 0.000 0.799 246 E HN 0.145 nan 8.360 nan 0.000 0.518 247 K N -0.426 119.247 120.400 -1.210 0.000 2.339 247 K HA 0.302 4.622 4.320 -0.000 0.000 0.286 247 K C 0.533 176.811 176.600 -0.536 0.000 1.050 247 K CA 0.498 56.017 56.287 -1.280 0.000 0.956 247 K CB 1.418 32.796 32.500 -1.871 0.000 0.990 247 K HN -0.047 nan 8.250 nan 0.000 0.475 248 G N 1.776 110.471 108.800 -0.176 0.000 4.316 248 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.196 248 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.196 248 G C -0.423 174.568 174.900 0.151 0.000 1.059 248 G CA -0.458 44.646 45.100 0.007 0.000 0.917 248 G HN 0.531 nan 8.290 nan 0.000 0.309 249 T N 3.076 117.714 114.554 0.139 0.000 4.280 249 T HA 0.587 4.937 4.350 -0.000 0.000 0.245 249 T C 0.578 175.458 174.700 0.299 0.000 1.100 249 T CA 0.733 62.931 62.100 0.163 0.000 1.137 249 T CB 0.099 69.031 68.868 0.107 0.000 1.296 249 T HN 0.763 nan 8.240 nan 0.000 0.998 250 A N 2.092 125.059 122.820 0.246 0.000 2.286 250 A HA 0.593 4.913 4.320 -0.000 0.000 0.286 250 A C 1.130 178.712 177.584 -0.004 0.000 1.097 250 A CA -0.635 51.425 52.037 0.039 0.000 0.821 250 A CB 0.371 19.278 19.000 -0.155 0.000 1.076 250 A HN 0.500 nan 8.150 nan 0.000 0.490 251 L N 1.175 122.363 121.223 -0.058 0.000 2.005 251 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 251 L C 2.167 179.020 176.870 -0.029 0.000 1.072 251 L CA 2.354 57.181 54.840 -0.022 0.000 0.744 251 L CB -1.234 40.819 42.059 -0.011 0.000 0.895 251 L HN 0.893 nan 8.230 nan 0.000 0.433 252 N N -1.545 117.131 118.700 -0.040 0.000 2.586 252 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 252 N C 1.318 176.816 175.510 -0.019 0.000 1.085 252 N CA 1.440 54.474 53.050 -0.025 0.000 0.921 252 N CB -1.277 37.193 38.487 -0.029 0.000 0.954 252 N HN 0.323 nan 8.380 nan 0.000 0.448 253 T N -0.631 113.913 114.554 -0.015 0.000 2.770 253 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 253 T C 0.853 175.547 174.700 -0.011 0.000 1.039 253 T CA 0.801 62.898 62.100 -0.005 0.000 1.142 253 T CB 0.056 68.930 68.868 0.010 0.000 0.868 253 T HN 0.089 nan 8.240 nan 0.000 0.435 254 K N 2.134 122.526 120.400 -0.013 0.000 2.240 254 K HA 0.580 4.900 4.320 -0.000 0.000 0.271 254 K C -1.236 175.345 176.600 -0.032 0.000 1.018 254 K CA -0.391 55.881 56.287 -0.026 0.000 0.874 254 K CB 1.256 33.741 32.500 -0.025 0.000 1.098 254 K HN 0.163 nan 8.250 nan 0.000 0.458 255 A N 7.167 129.962 122.820 -0.042 0.000 2.690 255 A HA 0.352 4.672 4.320 -0.000 0.000 0.342 255 A C -2.272 175.253 177.584 -0.098 0.000 1.410 255 A CA -1.441 50.573 52.037 -0.038 0.000 0.958 255 A CB 0.007 18.996 19.000 -0.019 0.000 1.153 255 A HN 0.402 nan 8.150 nan 0.000 0.497 256 P HA 0.294 nan 4.420 nan 0.000 0.276 256 P C -0.132 176.913 177.300 -0.425 0.000 1.235 256 P CA 0.142 62.967 63.100 -0.459 0.000 0.772 256 P CB -0.076 31.328 31.700 -0.493 0.000 0.871 257 F N 1.228 121.096 119.950 -0.136 0.000 3.074 257 F HA -0.214 4.313 4.527 -0.000 0.000 0.289 257 F C 1.426 177.183 175.800 -0.071 0.000 0.863 257 F CA 0.531 58.440 58.000 -0.152 0.000 1.121 257 F CB -2.601 36.222 39.000 -0.295 0.000 1.169 257 F HN 0.668 nan 8.300 nan 0.000 0.570 258 G N -0.989 107.844 108.800 0.054 0.000 2.179 258 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.257 258 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.257 258 G C 0.273 175.211 174.900 0.062 0.000 1.010 258 G CA -0.153 44.975 45.100 0.048 0.000 0.736 258 G HN 0.678 nan 8.290 nan 0.000 0.513 259 c N 0.349 118.998 118.600 0.083 0.000 2.657 259 c HA 0.420 4.990 4.570 -0.000 0.000 0.420 259 c C 0.910 175.033 174.090 0.054 0.000 1.323 259 c CA 0.156 56.544 56.329 0.098 0.000 1.894 259 c CB 0.526 43.122 42.510 0.143 0.000 2.681 259 c HN 0.595 nan 8.230 nan 0.000 0.613 260 Q N 2.767 122.600 119.800 0.055 0.000 2.381 260 Q HA 0.397 4.737 4.340 -0.000 0.000 0.263 260 Q C -0.768 175.264 176.000 0.053 0.000 1.030 260 Q CA -0.420 55.407 55.803 0.040 0.000 0.772 260 Q CB 1.039 29.797 28.738 0.032 0.000 1.232 260 Q HN 0.561 nan 8.270 nan 0.000 0.476 261 I N 3.521 124.120 120.570 0.048 0.000 2.322 261 I HA 0.238 4.408 4.170 -0.000 0.000 0.292 261 I C 0.238 176.389 176.117 0.057 0.000 1.060 261 I CA -0.056 61.294 61.300 0.082 0.000 1.309 261 I CB -0.069 37.977 38.000 0.077 0.000 1.415 261 I HN 0.316 nan 8.210 nan 0.000 0.492 262 K N 3.538 123.975 120.400 0.062 0.000 2.281 262 K HA 0.404 4.723 4.320 -0.000 0.000 0.242 262 K C 0.794 177.400 176.600 0.009 0.000 0.971 262 K CA -0.544 55.758 56.287 0.025 0.000 0.834 262 K CB 2.367 34.878 32.500 0.018 0.000 1.181 262 K HN 0.528 nan 8.250 nan 0.000 0.435 263 T N -0.112 114.437 114.554 -0.008 0.000 2.815 263 T HA -0.088 4.261 4.350 -0.000 0.000 0.244 263 T C 1.469 176.149 174.700 -0.034 0.000 1.040 263 T CA 1.187 63.275 62.100 -0.020 0.000 1.176 263 T CB -0.095 68.763 68.868 -0.018 0.000 0.880 263 T HN 0.501 nan 8.240 nan 0.000 0.414 264 N N 1.786 120.469 118.700 -0.028 0.000 2.025 264 N HA 0.008 4.748 4.740 -0.000 0.000 0.194 264 N C -1.545 173.933 175.510 -0.052 0.000 1.044 264 N CA 0.986 54.019 53.050 -0.029 0.000 0.851 264 N CB -1.201 37.274 38.487 -0.019 0.000 1.036 264 N HN 0.423 nan 8.380 nan 0.000 0.422 265 P HA 0.171 nan 4.420 nan 0.000 0.286 265 P C -0.753 176.480 177.300 -0.112 0.000 1.269 265 P CA -0.231 62.815 63.100 -0.091 0.000 0.787 265 P CB 1.412 33.073 31.700 -0.064 0.000 0.920 266 V N 5.431 125.225 119.914 -0.199 0.000 2.521 266 V HA 0.247 4.367 4.120 -0.000 0.000 0.286 266 V C 1.096 177.057 176.094 -0.223 0.000 1.034 266 V CA 0.331 62.478 62.300 -0.256 0.000 1.045 266 V CB -0.626 30.921 31.823 -0.459 0.000 0.974 266 V HN 0.776 nan 8.190 nan 0.000 0.480 267 R N 3.752 124.237 120.500 -0.026 0.000 2.741 267 R HA 0.847 5.187 4.340 -0.000 0.000 0.274 267 R C -1.468 175.028 176.300 0.326 0.000 1.029 267 R CA -0.888 55.295 56.100 0.138 0.000 0.880 267 R CB 2.027 32.358 30.300 0.052 0.000 1.264 267 R HN 0.601 nan 8.270 nan 0.000 0.465 268 A N 2.404 125.381 122.820 0.261 0.000 2.545 268 A HA 0.466 4.786 4.320 -0.000 0.000 0.300 268 A C -0.473 177.178 177.584 0.112 0.000 1.252 268 A CA -0.906 51.231 52.037 0.166 0.000 0.753 268 A CB 0.889 19.947 19.000 0.096 0.000 1.144 268 A HN 0.536 nan 8.150 nan 0.000 0.457 269 M N 1.516 121.164 119.600 0.081 0.000 2.242 269 M HA 0.185 4.665 4.480 -0.000 0.000 0.344 269 M C 0.298 176.632 176.300 0.056 0.000 1.140 269 M CA 0.085 55.416 55.300 0.053 0.000 1.160 269 M CB -0.427 32.193 32.600 0.033 0.000 1.491 269 M HN 0.685 nan 8.290 nan 0.000 0.459 270 N N -0.483 118.242 118.700 0.041 0.000 2.710 270 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 270 N C -0.874 174.673 175.510 0.062 0.000 1.059 270 N CA 0.385 53.459 53.050 0.040 0.000 0.720 270 N CB -1.957 36.548 38.487 0.031 0.000 0.983 270 N HN 0.670 nan 8.380 nan 0.000 0.544 271 c N 0.761 119.414 118.600 0.089 0.000 2.627 271 c HA 0.459 5.029 4.570 -0.000 0.000 0.404 271 c C 1.549 175.680 174.090 0.068 0.000 1.340 271 c CA -0.727 55.679 56.329 0.129 0.000 1.758 271 c CB -0.485 42.164 42.510 0.231 0.000 2.501 271 c HN 0.536 nan 8.230 nan 0.000 0.588 272 A N 4.494 127.345 122.820 0.051 0.000 3.004 272 A HA 0.532 4.852 4.320 -0.000 0.000 0.286 272 A C -0.192 177.281 177.584 -0.186 0.000 1.632 272 A CA -0.045 51.976 52.037 -0.027 0.000 1.339 272 A CB -0.287 18.720 19.000 0.011 0.000 1.136 272 A HN 0.756 nan 8.150 nan 0.000 0.577 273 V N 1.119 120.905 119.914 -0.214 0.000 2.525 273 V HA 0.803 4.923 4.120 -0.000 0.000 0.299 273 V C 0.608 176.568 176.094 -0.223 0.000 1.034 273 V CA 0.193 62.258 62.300 -0.392 0.000 0.863 273 V CB 0.713 32.276 31.823 -0.433 0.000 0.999 273 V HN 1.759 nan 8.190 nan 0.000 0.423 274 G N 4.983 113.635 108.800 -0.246 0.000 2.796 274 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.571 274 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.571 274 G C -0.763 174.066 174.900 -0.118 0.000 1.370 274 G CA -0.238 44.770 45.100 -0.154 0.000 0.856 274 G HN 0.860 nan 8.290 nan 0.000 0.538 275 N N -1.161 117.486 118.700 -0.089 0.000 2.466 275 N HA 0.660 5.400 4.740 -0.000 0.000 0.294 275 N C -0.294 175.186 175.510 -0.050 0.000 1.129 275 N CA -0.750 52.250 53.050 -0.083 0.000 0.931 275 N CB 1.801 40.242 38.487 -0.078 0.000 1.193 275 N HN 0.546 nan 8.380 nan 0.000 0.500 276 I N 1.878 122.416 120.570 -0.052 0.000 2.371 276 I HA 0.304 4.474 4.170 -0.000 0.000 0.282 276 I C -2.354 173.757 176.117 -0.011 0.000 1.031 276 I CA -2.080 59.222 61.300 0.003 0.000 1.180 276 I CB 1.268 39.299 38.000 0.052 0.000 1.336 276 I HN 0.232 nan 8.210 nan 0.000 0.467 277 P HA 0.132 nan 4.420 nan 0.000 0.271 277 P C -0.645 176.650 177.300 -0.008 0.000 1.220 277 P CA -0.021 63.072 63.100 -0.012 0.000 0.768 277 P CB 0.885 32.583 31.700 -0.002 0.000 0.848 278 V N 3.106 122.990 119.914 -0.050 0.000 2.815 278 V HA 0.640 4.760 4.120 -0.000 0.000 0.314 278 V C 0.033 176.068 176.094 -0.099 0.000 1.064 278 V CA -0.334 61.893 62.300 -0.122 0.000 0.952 278 V CB 2.174 33.895 31.823 -0.170 0.000 1.020 278 V HN 0.446 nan 8.190 nan 0.000 0.439 279 S N 4.362 119.974 115.700 -0.147 0.000 2.546 279 S HA 0.800 5.270 4.470 -0.000 0.000 0.272 279 S C -0.830 173.644 174.600 -0.209 0.000 1.140 279 S CA -0.732 57.390 58.200 -0.130 0.000 0.920 279 S CB 1.638 64.780 63.200 -0.096 0.000 1.083 279 S HN 0.818 nan 8.310 nan 0.000 0.476 280 M N 1.773 121.229 119.600 -0.239 0.000 2.433 280 M HA 0.561 5.041 4.480 -0.000 0.000 0.290 280 M C -1.542 174.592 176.300 -0.277 0.000 1.173 280 M CA -0.632 54.419 55.300 -0.416 0.000 0.905 280 M CB 2.045 34.191 32.600 -0.757 0.000 1.692 280 M HN 0.556 nan 8.290 nan 0.000 0.462 281 N N 3.759 122.296 118.700 -0.272 0.000 2.699 281 N HA 0.426 5.166 4.740 -0.000 0.000 0.232 281 N C -1.820 173.628 175.510 -0.103 0.000 1.027 281 N CA -0.373 52.594 53.050 -0.139 0.000 0.920 281 N CB 0.849 39.276 38.487 -0.101 0.000 1.148 281 N HN 0.752 nan 8.380 nan 0.000 0.509 282 L N 4.227 125.451 121.223 0.001 0.000 2.331 282 L HA 0.405 4.745 4.340 -0.000 0.000 0.278 282 L C -1.947 175.051 176.870 0.214 0.000 1.106 282 L CA -1.661 53.237 54.840 0.097 0.000 0.824 282 L CB 1.054 43.254 42.059 0.235 0.000 1.142 282 L HN 0.417 nan 8.230 nan 0.000 0.443 283 P HA 0.153 nan 4.420 nan 0.000 0.276 283 P C -0.439 177.042 177.300 0.302 0.000 1.244 283 P CA -0.481 62.732 63.100 0.188 0.000 0.801 283 P CB 0.738 32.517 31.700 0.131 0.000 1.006 284 D N -0.399 120.135 120.400 0.222 0.000 2.218 284 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 284 D C 1.690 178.159 176.300 0.281 0.000 0.976 284 D CA 1.524 55.654 54.000 0.218 0.000 0.853 284 D CB -0.580 40.259 40.800 0.066 0.000 0.939 284 D HN 0.338 nan 8.370 nan 0.000 0.481 285 S N 0.390 116.209 115.700 0.199 0.000 2.419 285 S HA -0.087 4.383 4.470 -0.000 0.000 0.233 285 S C 2.109 176.811 174.600 0.170 0.000 1.016 285 S CA 0.827 59.120 58.200 0.155 0.000 0.974 285 S CB -0.351 62.910 63.200 0.101 0.000 0.786 285 S HN 0.307 nan 8.310 nan 0.000 0.492 286 A N 0.917 123.860 122.820 0.205 0.000 2.070 286 A HA 0.238 4.558 4.320 -0.000 0.000 0.220 286 A C 0.597 178.184 177.584 0.005 0.000 1.159 286 A CA 0.513 52.617 52.037 0.110 0.000 0.656 286 A CB -0.625 18.448 19.000 0.121 0.000 0.800 286 A HN 0.444 nan 8.150 nan 0.000 0.453 287 F N -1.195 118.819 119.950 0.107 0.000 2.370 287 F HA 0.438 4.965 4.527 -0.000 0.000 0.324 287 F C 1.226 177.088 175.800 0.103 0.000 1.116 287 F CA 0.145 58.213 58.000 0.114 0.000 1.123 287 F CB 1.072 40.122 39.000 0.083 0.000 1.238 287 F HN -0.166 nan 8.300 nan 0.000 0.536 288 T N 3.656 118.405 114.554 0.325 0.000 3.427 288 T HA 0.308 4.658 4.350 -0.000 0.000 0.306 288 T C 0.104 174.765 174.700 -0.065 0.000 1.733 288 T CA -0.662 61.516 62.100 0.130 0.000 1.599 288 T CB -0.579 68.345 68.868 0.094 0.000 0.964 288 T HN 0.426 nan 8.240 nan 0.000 0.701 289 R N 1.507 121.990 120.500 -0.029 0.000 2.726 289 R HA 0.344 4.684 4.340 -0.000 0.000 0.272 289 R C 1.512 177.576 176.300 -0.393 0.000 1.097 289 R CA -0.465 55.546 56.100 -0.149 0.000 1.198 289 R CB 0.687 31.012 30.300 0.040 0.000 1.114 289 R HN 0.495 nan 8.270 nan 0.000 0.550 290 I N 1.409 121.771 120.570 -0.348 0.000 2.394 290 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 290 I C 1.825 177.829 176.117 -0.187 0.000 1.136 290 I CA 1.068 62.154 61.300 -0.357 0.000 1.425 290 I CB 0.243 38.229 38.000 -0.024 0.000 1.079 290 I HN 0.345 nan 8.210 nan 0.000 0.425 291 V N 0.519 120.366 119.914 -0.113 0.000 2.515 291 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 291 V C 2.190 178.234 176.094 -0.083 0.000 1.058 291 V CA 1.790 64.046 62.300 -0.073 0.000 1.064 291 V CB -0.642 31.154 31.823 -0.045 0.000 0.675 291 V HN 0.397 nan 8.190 nan 0.000 0.461 292 E N 0.175 120.310 120.200 -0.108 0.000 2.230 292 E HA 0.215 4.565 4.350 -0.000 0.000 0.192 292 E C 1.132 177.652 176.600 -0.133 0.000 0.987 292 E CA 0.613 56.955 56.400 -0.098 0.000 0.841 292 E CB -0.197 29.456 29.700 -0.078 0.000 0.783 292 E HN 0.638 nan 8.360 nan 0.000 0.481 293 A N 1.990 124.669 122.820 -0.235 0.000 2.366 293 A HA 0.326 4.646 4.320 -0.000 0.000 0.249 293 A C -2.243 175.253 177.584 -0.146 0.000 1.084 293 A CA -1.138 50.735 52.037 -0.273 0.000 0.794 293 A CB -0.224 18.395 19.000 -0.635 0.000 1.034 293 A HN -0.056 nan 8.150 nan 0.000 0.491 294 P HA 0.234 nan 4.420 nan 0.000 0.286 294 P C -0.591 176.702 177.300 -0.011 0.000 1.269 294 P CA -0.005 63.077 63.100 -0.031 0.000 0.787 294 P CB 0.724 32.421 31.700 -0.006 0.000 0.920 295 T N 4.688 119.244 114.554 0.004 0.000 2.794 295 T HA 0.418 4.768 4.350 -0.000 0.000 0.296 295 T C 0.723 175.448 174.700 0.043 0.000 0.949 295 T CA -0.214 61.899 62.100 0.022 0.000 1.101 295 T CB -0.097 68.783 68.868 0.020 0.000 0.905 295 T HN 0.362 nan 8.240 nan 0.000 0.516 296 I N 2.121 122.717 120.570 0.044 0.000 2.525 296 I HA 0.817 4.987 4.170 -0.000 0.000 0.301 296 I C -0.606 175.555 176.117 0.074 0.000 0.992 296 I CA -1.272 60.072 61.300 0.072 0.000 1.162 296 I CB 1.574 39.576 38.000 0.003 0.000 1.332 296 I HN 0.697 nan 8.210 nan 0.000 0.458 297 I N 4.208 124.841 120.570 0.105 0.000 2.969 297 I HA 0.427 4.597 4.170 -0.000 0.000 0.307 297 I C -0.994 175.176 176.117 0.088 0.000 1.149 297 I CA -0.257 61.087 61.300 0.074 0.000 1.008 297 I CB 2.016 40.047 38.000 0.052 0.000 1.232 297 I HN 0.841 nan 8.210 nan 0.000 0.435 298 D N 3.743 124.177 120.400 0.056 0.000 2.699 298 D HA -0.175 4.465 4.640 -0.000 0.000 0.239 298 D C -0.599 175.745 176.300 0.072 0.000 1.136 298 D CA 0.636 54.664 54.000 0.048 0.000 0.668 298 D CB -0.896 39.925 40.800 0.034 0.000 1.060 298 D HN 0.360 nan 8.370 nan 0.000 0.429 299 L N 1.346 122.609 121.223 0.067 0.000 2.369 299 L HA 0.344 4.684 4.340 -0.000 0.000 0.279 299 L C 0.664 177.553 176.870 0.031 0.000 1.108 299 L CA 0.529 55.412 54.840 0.071 0.000 0.852 299 L CB 0.771 42.851 42.059 0.034 0.000 1.169 299 L HN 0.210 nan 8.230 nan 0.000 0.452 300 T N 1.282 115.859 114.554 0.038 0.000 2.906 300 T HA 0.521 4.871 4.350 -0.000 0.000 0.295 300 T C -0.770 173.924 174.700 -0.009 0.000 1.075 300 T CA -0.808 61.291 62.100 -0.001 0.000 1.005 300 T CB 1.354 70.220 68.868 -0.003 0.000 1.136 300 T HN 0.706 nan 8.240 nan 0.000 0.498 301 c N 2.874 121.443 118.600 -0.051 0.000 2.407 301 c HA 0.708 5.278 4.570 -0.000 0.000 0.328 301 c C -0.052 173.992 174.090 -0.077 0.000 1.137 301 c CA -0.072 56.211 56.329 -0.076 0.000 1.390 301 c CB -0.696 41.722 42.510 -0.154 0.000 1.989 301 c HN 1.039 nan 8.230 nan 0.000 0.432 302 T N 4.586 119.119 114.554 -0.036 0.000 2.902 302 T HA 0.552 4.902 4.350 -0.000 0.000 0.283 302 T C -0.348 174.358 174.700 0.009 0.000 1.009 302 T CA -0.364 61.725 62.100 -0.018 0.000 1.051 302 T CB 1.577 70.444 68.868 -0.001 0.000 0.999 302 T HN 0.533 nan 8.240 nan 0.000 0.474 303 V N 2.651 122.587 119.914 0.035 0.000 2.357 303 V HA 0.494 4.614 4.120 -0.000 0.000 0.284 303 V C 0.963 177.116 176.094 0.099 0.000 1.018 303 V CA -0.565 61.803 62.300 0.113 0.000 0.841 303 V CB 0.844 32.769 31.823 0.171 0.000 0.991 303 V HN 1.112 nan 8.190 nan 0.000 0.437 304 A N 4.604 127.482 122.820 0.095 0.000 1.843 304 A HA 0.215 4.535 4.320 -0.000 0.000 0.213 304 A C 1.119 178.740 177.584 0.063 0.000 1.202 304 A CA 1.594 53.668 52.037 0.061 0.000 0.607 304 A CB -0.059 18.965 19.000 0.041 0.000 0.847 304 A HN 0.869 nan 8.150 nan 0.000 0.445 305 T N -5.151 109.443 114.554 0.068 0.000 2.864 305 T HA 0.531 4.881 4.350 -0.000 0.000 0.299 305 T C -0.957 173.764 174.700 0.036 0.000 1.166 305 T CA -0.285 61.844 62.100 0.049 0.000 1.007 305 T CB 1.161 70.045 68.868 0.028 0.000 1.219 305 T HN 1.153 nan 8.240 nan 0.000 0.506 306 c N 1.315 119.924 118.600 0.014 0.000 3.241 306 c HA 0.775 5.345 4.570 -0.000 0.000 0.348 306 c C -1.064 173.012 174.090 -0.024 0.000 1.180 306 c CA -0.110 56.197 56.329 -0.036 0.000 1.273 306 c CB 0.765 43.316 42.510 0.068 0.000 1.620 306 c HN 1.243 nan 8.230 nan 0.000 0.510 307 T N 3.782 118.300 114.554 -0.060 0.000 2.887 307 T HA 0.386 4.736 4.350 -0.000 0.000 0.288 307 T C 0.734 175.440 174.700 0.010 0.000 1.021 307 T CA -0.231 61.863 62.100 -0.010 0.000 1.000 307 T CB 1.410 70.267 68.868 -0.019 0.000 1.034 307 T HN 0.834 nan 8.240 nan 0.000 0.467 308 H N 2.308 121.358 119.070 -0.034 0.000 2.340 308 H HA -0.032 4.524 4.556 -0.000 0.000 0.294 308 H C 0.551 175.850 175.328 -0.049 0.000 1.056 308 H CA 1.799 57.831 56.048 -0.027 0.000 1.185 308 H CB -0.097 29.653 29.762 -0.019 0.000 1.379 308 H HN 0.483 nan 8.280 nan 0.000 0.540 309 S N 0.795 116.637 115.700 0.235 0.000 2.422 309 S HA 0.259 4.728 4.470 -0.000 0.000 0.226 309 S C -0.263 174.324 174.600 -0.022 0.000 1.242 309 S CA -0.508 57.754 58.200 0.105 0.000 1.231 309 S CB 0.933 64.213 63.200 0.135 0.000 1.067 309 S HN 0.237 nan 8.310 nan 0.000 0.462 310 S N 1.421 117.087 115.700 -0.058 0.000 2.671 310 S HA 0.205 4.675 4.470 -0.000 0.000 0.272 310 S C 1.223 175.702 174.600 -0.201 0.000 1.174 310 S CA -0.679 57.459 58.200 -0.102 0.000 1.004 310 S CB 0.581 63.734 63.200 -0.078 0.000 1.077 310 S HN 0.462 nan 8.310 nan 0.000 0.553 311 D N -0.220 120.038 120.400 -0.237 0.000 2.084 311 D HA -0.036 4.604 4.640 -0.000 0.000 0.196 311 D C -0.407 175.407 176.300 -0.811 0.000 0.985 311 D CA 1.284 55.004 54.000 -0.466 0.000 0.826 311 D CB 0.119 40.734 40.800 -0.309 0.000 0.978 311 D HN 0.479 nan 8.370 nan 0.000 0.456 312 F N -1.242 118.649 119.950 -0.098 0.000 2.872 312 F HA 0.318 4.845 4.527 -0.000 0.000 0.363 312 F C 1.156 176.864 175.800 -0.154 0.000 1.357 312 F CA -0.634 57.294 58.000 -0.121 0.000 1.174 312 F CB 1.638 40.587 39.000 -0.084 0.000 1.860 312 F HN -0.138 nan 8.300 nan 0.000 0.615 313 G N 0.570 109.318 108.800 -0.087 0.000 2.448 313 G HA2 0.088 4.048 3.960 -0.000 0.000 0.218 313 G HA3 0.088 4.048 3.960 -0.000 0.000 0.218 313 G C 1.014 175.755 174.900 -0.264 0.000 1.135 313 G CA 0.424 45.447 45.100 -0.127 0.000 0.784 313 G HN 0.595 nan 8.290 nan 0.000 0.543 314 G N -0.600 107.811 108.800 -0.648 0.000 2.442 314 G HA2 0.414 4.374 3.960 -0.000 0.000 0.249 314 G HA3 0.414 4.374 3.960 -0.000 0.000 0.249 314 G C -1.040 173.469 174.900 -0.651 0.000 1.263 314 G CA -0.136 44.124 45.100 -1.399 0.000 0.846 314 G HN 0.275 nan 8.290 nan 0.000 0.555 315 V N 3.749 123.556 119.914 -0.179 0.000 2.439 315 V HA 0.306 4.426 4.120 -0.000 0.000 0.277 315 V C -0.261 175.958 176.094 0.209 0.000 1.008 315 V CA -0.607 61.689 62.300 -0.006 0.000 0.846 315 V CB 0.587 32.384 31.823 -0.043 0.000 1.031 315 V HN 0.835 nan 8.190 nan 0.000 0.441 316 L N 2.429 123.835 121.223 0.305 0.000 2.322 316 L HA 1.068 5.408 4.340 -0.000 0.000 0.269 316 L C -0.117 176.787 176.870 0.056 0.000 1.012 316 L CA -0.075 54.877 54.840 0.187 0.000 0.815 316 L CB 2.237 44.373 42.059 0.129 0.000 1.295 316 L HN 0.341 nan 8.230 nan 0.000 0.438 317 T N 2.292 116.868 114.554 0.035 0.000 2.900 317 T HA 0.687 5.037 4.350 -0.000 0.000 0.295 317 T C -0.680 174.043 174.700 0.038 0.000 1.044 317 T CA -0.413 61.706 62.100 0.032 0.000 0.995 317 T CB 1.509 70.393 68.868 0.027 0.000 1.072 317 T HN 0.588 nan 8.240 nan 0.000 0.473 318 L N 3.145 124.415 121.223 0.078 0.000 2.325 318 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 318 L C 0.564 177.567 176.870 0.221 0.000 1.004 318 L CA -0.980 53.930 54.840 0.116 0.000 0.823 318 L CB 1.635 43.753 42.059 0.098 0.000 1.236 318 L HN 0.753 nan 8.230 nan 0.000 0.415 319 T N -0.351 114.290 114.554 0.144 0.000 2.909 319 T HA 0.707 5.057 4.350 -0.000 0.000 0.286 319 T C -0.553 174.258 174.700 0.186 0.000 1.002 319 T CA -0.475 61.672 62.100 0.079 0.000 1.074 319 T CB 1.487 70.352 68.868 -0.006 0.000 0.984 319 T HN 0.576 nan 8.240 nan 0.000 0.495 320 Y N -1.709 118.589 120.300 -0.003 0.000 2.895 320 Y HA 0.714 5.264 4.550 -0.000 0.000 0.339 320 Y C -1.750 174.151 175.900 0.002 0.000 1.363 320 Y CA -1.641 56.459 58.100 -0.000 0.000 1.085 320 Y CB 1.083 39.546 38.460 0.005 0.000 1.500 320 Y HN 0.632 nan 8.280 nan 0.000 0.442 321 K N 0.625 121.133 120.400 0.180 0.000 2.427 321 K HA 0.665 4.985 4.320 -0.000 0.000 0.252 321 K C -1.565 175.176 176.600 0.234 0.000 0.931 321 K CA -0.971 55.373 56.287 0.096 0.000 0.793 321 K CB 2.495 35.016 32.500 0.036 0.000 1.211 321 K HN 0.809 nan 8.250 nan 0.000 0.426 322 T N 0.375 115.047 114.554 0.197 0.000 2.909 322 T HA 0.155 4.505 4.350 -0.000 0.000 0.299 322 T C 0.646 175.399 174.700 0.089 0.000 1.073 322 T CA -0.770 61.428 62.100 0.165 0.000 0.999 322 T CB 0.847 69.846 68.868 0.219 0.000 1.098 322 T HN 0.740 nan 8.240 nan 0.000 0.477 323 N N 2.363 121.098 118.700 0.059 0.000 2.309 323 N HA -0.022 4.718 4.740 -0.000 0.000 0.182 323 N C 0.057 175.586 175.510 0.032 0.000 1.018 323 N CA 0.897 53.968 53.050 0.035 0.000 0.876 323 N CB -0.194 38.306 38.487 0.022 0.000 0.972 323 N HN 0.616 nan 8.380 nan 0.000 0.434 324 K N -1.488 118.936 120.400 0.039 0.000 2.617 324 K HA 0.372 4.692 4.320 -0.000 0.000 0.293 324 K C -1.520 175.107 176.600 0.044 0.000 1.034 324 K CA -0.885 55.423 56.287 0.034 0.000 0.884 324 K CB -0.087 32.423 32.500 0.018 0.000 1.541 324 K HN -0.262 nan 8.250 nan 0.000 0.409 325 N N -0.459 118.265 118.700 0.039 0.000 2.518 325 N HA 0.602 5.342 4.740 -0.000 0.000 0.266 325 N C -0.017 175.509 175.510 0.026 0.000 1.196 325 N CA 0.581 53.656 53.050 0.042 0.000 0.947 325 N CB 1.163 39.671 38.487 0.036 0.000 1.098 325 N HN 0.840 nan 8.380 nan 0.000 0.450 326 G N -0.059 108.757 108.800 0.026 0.000 2.731 326 G HA2 0.371 4.331 3.960 -0.000 0.000 0.309 326 G HA3 0.371 4.331 3.960 -0.000 0.000 0.309 326 G C -1.759 173.151 174.900 0.017 0.000 1.273 326 G CA -0.502 44.606 45.100 0.014 0.000 0.798 326 G HN 0.380 nan 8.290 nan 0.000 0.509 327 D N -0.308 120.103 120.400 0.019 0.000 2.440 327 D HA 0.531 5.171 4.640 -0.000 0.000 0.252 327 D C -0.252 176.081 176.300 0.054 0.000 1.180 327 D CA -0.100 53.917 54.000 0.028 0.000 0.894 327 D CB 1.182 41.995 40.800 0.023 0.000 1.111 327 D HN 0.454 nan 8.370 nan 0.000 0.544 328 c N 1.004 119.631 118.600 0.046 0.000 2.396 328 c HA 0.696 5.266 4.570 -0.000 0.000 0.359 328 c C 0.451 174.587 174.090 0.077 0.000 1.307 328 c CA -0.565 55.809 56.329 0.075 0.000 2.392 328 c CB 0.707 43.230 42.510 0.021 0.000 2.245 328 c HN 0.675 nan 8.230 nan 0.000 0.615 329 S N 0.728 116.486 115.700 0.096 0.000 2.399 329 S HA 0.423 4.893 4.470 -0.000 0.000 0.215 329 S C -0.627 174.029 174.600 0.094 0.000 1.456 329 S CA -0.616 57.638 58.200 0.089 0.000 1.199 329 S CB 0.057 63.315 63.200 0.098 0.000 1.063 329 S HN 0.875 nan 8.310 nan 0.000 0.476 330 V N 0.181 120.136 119.914 0.067 0.000 2.843 330 V HA 0.548 4.668 4.120 -0.000 0.000 0.305 330 V C 0.039 176.185 176.094 0.087 0.000 1.065 330 V CA 0.227 62.565 62.300 0.063 0.000 1.116 330 V CB 0.471 32.317 31.823 0.039 0.000 0.968 330 V HN 1.020 nan 8.190 nan 0.000 0.487 331 H N 2.098 121.108 119.070 -0.100 0.000 3.139 331 H HA 0.283 4.839 4.556 -0.000 0.000 0.325 331 H C -1.294 173.892 175.328 -0.237 0.000 1.146 331 H CA -0.113 55.785 56.048 -0.251 0.000 1.351 331 H CB 2.033 31.444 29.762 -0.585 0.000 2.005 331 H HN 0.964 nan 8.280 nan 0.000 0.517 332 S N 1.956 117.171 115.700 -0.808 0.000 2.537 332 S HA 0.186 4.656 4.470 -0.000 0.000 0.275 332 S C -0.279 173.869 174.600 -0.753 0.000 1.272 332 S CA -0.326 57.572 58.200 -0.503 0.000 1.050 332 S CB 0.149 63.188 63.200 -0.268 0.000 0.961 332 S HN 0.655 nan 8.310 nan 0.000 0.496 333 H N 2.313 121.245 119.070 -0.229 0.000 2.577 333 H HA 0.462 5.018 4.556 -0.000 0.000 0.306 333 H C -0.371 174.934 175.328 -0.038 0.000 1.109 333 H CA -0.037 55.948 56.048 -0.105 0.000 1.063 333 H CB 0.424 30.176 29.762 -0.016 0.000 1.535 333 H HN 0.334 nan 8.280 nan 0.000 0.532 334 S N 0.968 116.675 115.700 0.013 0.000 2.653 334 S HA 0.029 4.499 4.470 -0.000 0.000 0.268 334 S C 0.618 175.208 174.600 -0.018 0.000 1.153 334 S CA -0.952 57.273 58.200 0.042 0.000 1.036 334 S CB 0.297 63.566 63.200 0.115 0.000 1.103 334 S HN 0.658 nan 8.310 nan 0.000 0.466 335 N N 4.086 122.778 118.700 -0.013 0.000 2.513 335 N HA -0.098 4.642 4.740 -0.000 0.000 0.187 335 N C 1.524 177.009 175.510 -0.041 0.000 1.056 335 N CA 1.204 54.239 53.050 -0.025 0.000 0.907 335 N CB -0.420 38.071 38.487 0.008 0.000 0.954 335 N HN 0.424 nan 8.380 nan 0.000 0.445 336 V N -0.725 119.166 119.914 -0.037 0.000 2.828 336 V HA 0.123 4.243 4.120 -0.000 0.000 0.260 336 V C 0.855 176.849 176.094 -0.166 0.000 1.101 336 V CA 1.279 63.543 62.300 -0.060 0.000 1.123 336 V CB -0.996 30.821 31.823 -0.009 0.000 0.704 336 V HN 0.687 nan 8.190 nan 0.000 0.493 337 A N -1.683 120.982 122.820 -0.257 0.000 2.594 337 A HA 0.745 5.065 4.320 -0.000 0.000 0.295 337 A C -0.481 176.952 177.584 -0.252 0.000 1.071 337 A CA -0.231 51.582 52.037 -0.373 0.000 0.685 337 A CB 1.808 20.217 19.000 -0.985 0.000 1.285 337 A HN 0.176 nan 8.150 nan 0.000 0.405 338 T N 1.280 115.766 114.554 -0.113 0.000 2.912 338 T HA 0.575 4.925 4.350 -0.000 0.000 0.299 338 T C -1.109 173.667 174.700 0.126 0.000 1.052 338 T CA -0.427 61.659 62.100 -0.022 0.000 0.996 338 T CB 1.114 69.987 68.868 0.008 0.000 1.070 338 T HN 0.424 nan 8.240 nan 0.000 0.465 339 L N 2.519 123.809 121.223 0.111 0.000 2.325 339 L HA 0.463 4.803 4.340 -0.000 0.000 0.279 339 L C 1.855 178.802 176.870 0.128 0.000 1.054 339 L CA -0.009 54.927 54.840 0.159 0.000 0.804 339 L CB 1.061 43.170 42.059 0.084 0.000 1.200 339 L HN 0.760 nan 8.230 nan 0.000 0.436 340 Q N 1.334 121.112 119.800 -0.035 0.000 2.124 340 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 340 Q C 0.075 175.941 176.000 -0.224 0.000 0.977 340 Q CA 1.196 56.693 55.803 -0.509 0.000 0.850 340 Q CB 0.452 28.532 28.738 -1.096 0.000 0.901 340 Q HN 0.715 nan 8.270 nan 0.000 0.429 341 E N -1.625 118.522 120.200 -0.087 0.000 2.235 341 E HA 0.450 4.799 4.350 -0.000 0.000 0.265 341 E C -0.886 175.725 176.600 0.017 0.000 0.940 341 E CA -0.178 56.203 56.400 -0.032 0.000 0.819 341 E CB 1.686 31.378 29.700 -0.014 0.000 1.206 341 E HN 0.117 nan 8.360 nan 0.000 0.409 342 A N 0.795 123.630 122.820 0.025 0.000 2.603 342 A HA 0.273 4.593 4.320 -0.000 0.000 0.277 342 A C 0.024 177.634 177.584 0.044 0.000 1.158 342 A CA 0.339 52.403 52.037 0.045 0.000 0.962 342 A CB 0.032 19.060 19.000 0.048 0.000 1.189 342 A HN 0.703 nan 8.150 nan 0.000 0.552 343 T N -3.463 111.111 114.554 0.033 0.000 2.853 343 T HA 0.763 5.113 4.350 -0.000 0.000 0.311 343 T C -0.833 173.882 174.700 0.025 0.000 1.307 343 T CA -0.102 62.017 62.100 0.032 0.000 1.019 343 T CB 1.514 70.397 68.868 0.025 0.000 1.264 343 T HN 1.441 nan 8.240 nan 0.000 0.497 344 A N 1.503 124.337 122.820 0.023 0.000 2.540 344 A HA 0.702 5.022 4.320 -0.000 0.000 0.297 344 A C -1.022 176.573 177.584 0.018 0.000 1.056 344 A CA -1.070 50.979 52.037 0.020 0.000 0.700 344 A CB 1.412 20.422 19.000 0.016 0.000 1.280 344 A HN 0.621 nan 8.150 nan 0.000 0.398 345 K N 2.146 122.562 120.400 0.027 0.000 2.228 345 K HA 0.243 4.563 4.320 -0.000 0.000 0.284 345 K C -0.333 176.296 176.600 0.049 0.000 1.088 345 K CA -0.037 56.270 56.287 0.032 0.000 0.941 345 K CB 0.611 33.130 32.500 0.033 0.000 1.158 345 K HN 0.429 nan 8.250 nan 0.000 0.438 346 V N 5.223 125.159 119.914 0.038 0.000 2.427 346 V HA 0.044 4.164 4.120 -0.000 0.000 0.268 346 V C 0.754 176.927 176.094 0.130 0.000 1.046 346 V CA -0.021 62.322 62.300 0.070 0.000 0.970 346 V CB 0.416 32.210 31.823 -0.048 0.000 1.001 346 V HN 0.459 nan 8.190 nan 0.000 0.476 347 K N 2.566 123.083 120.400 0.194 0.000 2.267 347 K HA 0.406 4.726 4.320 -0.000 0.000 0.236 347 K C 1.518 178.208 176.600 0.149 0.000 1.030 347 K CA -0.003 56.364 56.287 0.134 0.000 0.930 347 K CB 1.092 33.644 32.500 0.088 0.000 1.182 347 K HN 0.693 nan 8.250 nan 0.000 0.474 348 T N -2.074 112.522 114.554 0.070 0.000 2.915 348 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 348 T C 1.884 176.555 174.700 -0.048 0.000 1.071 348 T CA 1.136 63.253 62.100 0.029 0.000 1.132 348 T CB -0.149 68.727 68.868 0.013 0.000 0.878 348 T HN 0.502 nan 8.240 nan 0.000 0.479 349 A N 1.885 124.673 122.820 -0.052 0.000 1.940 349 A HA 0.356 4.676 4.320 -0.000 0.000 0.219 349 A C 2.064 179.501 177.584 -0.245 0.000 1.176 349 A CA 1.297 53.272 52.037 -0.103 0.000 0.631 349 A CB -1.440 17.528 19.000 -0.054 0.000 0.814 349 A HN 1.695 nan 8.150 nan 0.000 0.446 350 G N -1.562 106.948 108.800 -0.482 0.000 2.370 350 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.268 350 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.268 350 G C -0.196 174.311 174.900 -0.655 0.000 1.122 350 G CA 0.425 44.843 45.100 -1.135 0.000 0.963 350 G HN 0.745 nan 8.290 nan 0.000 0.500 351 K N 0.184 120.445 120.400 -0.230 0.000 2.670 351 K HA 0.457 4.777 4.320 -0.000 0.000 0.274 351 K C -1.274 175.447 176.600 0.201 0.000 1.068 351 K CA -0.530 55.784 56.287 0.045 0.000 0.967 351 K CB 1.713 34.204 32.500 -0.016 0.000 1.297 351 K HN 0.384 nan 8.250 nan 0.000 0.477 352 V N 3.752 123.822 119.914 0.260 0.000 2.380 352 V HA 0.296 4.416 4.120 -0.000 0.000 0.286 352 V C -0.123 176.024 176.094 0.090 0.000 1.015 352 V CA -0.612 61.788 62.300 0.166 0.000 0.834 352 V CB 1.726 33.629 31.823 0.133 0.000 1.009 352 V HN 0.689 nan 8.190 nan 0.000 0.428 353 T N 7.180 121.768 114.554 0.056 0.000 2.832 353 T HA 0.638 4.988 4.350 -0.000 0.000 0.296 353 T C -0.190 174.504 174.700 -0.010 0.000 0.968 353 T CA 0.039 62.141 62.100 0.004 0.000 1.107 353 T CB 0.477 69.334 68.868 -0.018 0.000 0.916 353 T HN 0.339 nan 8.240 nan 0.000 0.517 354 L N 2.807 124.006 121.223 -0.040 0.000 2.354 354 L HA 0.584 4.924 4.340 -0.000 0.000 0.264 354 L C -0.570 176.256 176.870 -0.074 0.000 1.008 354 L CA -1.192 53.656 54.840 0.013 0.000 0.819 354 L CB 1.933 44.040 42.059 0.081 0.000 1.339 354 L HN 0.673 nan 8.230 nan 0.000 0.420 355 H N 1.095 120.238 119.070 0.121 0.000 2.524 355 H HA 0.691 5.247 4.556 -0.000 0.000 0.353 355 H C -1.072 174.374 175.328 0.197 0.000 1.136 355 H CA -0.397 55.712 56.048 0.101 0.000 1.193 355 H CB 1.808 31.527 29.762 -0.072 0.000 1.558 355 H HN 0.403 nan 8.280 nan 0.000 0.515 356 F N -1.127 118.935 119.950 0.186 0.000 2.645 356 F HA 0.699 5.226 4.527 -0.000 0.000 0.310 356 F C -0.619 175.319 175.800 0.230 0.000 1.102 356 F CA -1.038 57.069 58.000 0.177 0.000 0.952 356 F CB 1.589 40.611 39.000 0.037 0.000 1.326 356 F HN 0.454 nan 8.300 nan 0.000 0.456 357 S N 0.601 116.470 115.700 0.282 0.000 2.578 357 S HA 0.829 5.299 4.470 -0.000 0.000 0.301 357 S C -0.719 173.877 174.600 -0.006 0.000 1.091 357 S CA 0.025 58.227 58.200 0.002 0.000 1.032 357 S CB 1.784 64.865 63.200 -0.199 0.000 1.064 357 S HN 1.091 nan 8.310 nan 0.000 0.508 358 T N 0.749 115.257 114.554 -0.077 0.000 2.661 358 T HA 0.671 5.021 4.350 -0.000 0.000 0.305 358 T C -1.854 172.800 174.700 -0.076 0.000 1.441 358 T CA 0.215 62.269 62.100 -0.078 0.000 0.999 358 T CB 1.012 69.845 68.868 -0.059 0.000 1.650 358 T HN 1.083 nan 8.240 nan 0.000 0.489 359 A N 1.465 124.237 122.820 -0.080 0.000 3.339 359 A HA 0.665 4.985 4.320 -0.000 0.000 0.219 359 A C -0.248 177.247 177.584 -0.150 0.000 0.974 359 A CA 0.081 52.096 52.037 -0.036 0.000 1.050 359 A CB -0.062 18.956 19.000 0.031 0.000 1.271 359 A HN 0.823 nan 8.150 nan 0.000 0.565 360 S N -0.862 114.623 115.700 -0.358 0.000 2.541 360 S HA 0.682 5.152 4.470 -0.000 0.000 0.271 360 S C 1.054 175.386 174.600 -0.447 0.000 1.133 360 S CA 0.394 58.391 58.200 -0.338 0.000 0.876 360 S CB 1.642 64.770 63.200 -0.121 0.000 1.105 360 S HN 1.349 nan 8.310 nan 0.000 0.470 361 A N 2.499 125.142 122.820 -0.296 0.000 1.841 361 A HA 0.163 4.483 4.320 -0.000 0.000 0.214 361 A C 1.053 178.607 177.584 -0.051 0.000 1.195 361 A CA 1.574 53.528 52.037 -0.138 0.000 0.611 361 A CB -0.723 18.276 19.000 -0.003 0.000 0.835 361 A HN 1.535 nan 8.150 nan 0.000 0.443 362 S N 0.411 116.101 115.700 -0.017 0.000 2.130 362 S HA 0.547 5.017 4.470 -0.000 0.000 0.165 362 S C -2.776 171.849 174.600 0.042 0.000 1.677 362 S CA -1.351 56.863 58.200 0.023 0.000 1.227 362 S CB 0.832 64.047 63.200 0.024 0.000 1.115 362 S HN 0.351 nan 8.310 nan 0.000 0.452 363 P HA 0.507 nan 4.420 nan 0.000 0.281 363 P C -0.673 176.750 177.300 0.205 0.000 1.249 363 P CA -0.391 62.785 63.100 0.127 0.000 0.810 363 P CB 1.555 33.326 31.700 0.120 0.000 1.008 364 S N 1.538 117.358 115.700 0.200 0.000 2.594 364 S HA 0.808 5.278 4.470 -0.000 0.000 0.296 364 S C -1.232 173.499 174.600 0.217 0.000 1.124 364 S CA -0.682 57.596 58.200 0.129 0.000 1.011 364 S CB -0.181 63.034 63.200 0.026 0.000 1.016 364 S HN 0.375 nan 8.310 nan 0.000 0.485 365 F N 1.634 121.541 119.950 -0.072 0.000 2.628 365 F HA 0.692 5.219 4.527 -0.000 0.000 0.309 365 F C -1.379 174.371 175.800 -0.083 0.000 1.108 365 F CA -1.281 56.672 58.000 -0.078 0.000 0.971 365 F CB 0.958 39.895 39.000 -0.105 0.000 1.279 365 F HN 0.161 nan 8.300 nan 0.000 0.441 366 V N 3.802 123.738 119.914 0.036 0.000 2.353 366 V HA 0.318 4.438 4.120 -0.000 0.000 0.264 366 V C 0.000 176.125 176.094 0.051 0.000 1.049 366 V CA -0.617 61.669 62.300 -0.024 0.000 0.896 366 V CB 0.656 32.485 31.823 0.010 0.000 1.025 366 V HN 0.683 nan 8.190 nan 0.000 0.475 367 V N 5.317 125.205 119.914 -0.043 0.000 2.509 367 V HA 0.451 4.571 4.120 -0.000 0.000 0.284 367 V C 0.599 176.715 176.094 0.036 0.000 1.047 367 V CA -0.150 62.158 62.300 0.012 0.000 0.952 367 V CB 1.879 33.671 31.823 -0.052 0.000 0.988 367 V HN 0.993 nan 8.190 nan 0.000 0.469 368 S N 4.981 120.743 115.700 0.104 0.000 2.681 368 S HA 0.869 5.339 4.470 -0.000 0.000 0.299 368 S C -0.898 173.737 174.600 0.058 0.000 1.113 368 S CA -0.793 57.471 58.200 0.107 0.000 1.013 368 S CB 1.946 65.300 63.200 0.257 0.000 1.076 368 S HN 0.616 nan 8.310 nan 0.000 0.534 369 L N 1.260 122.506 121.223 0.037 0.000 2.541 369 L HA 0.526 4.865 4.340 -0.000 0.000 0.266 369 L C 0.113 177.000 176.870 0.028 0.000 0.966 369 L CA -0.043 54.797 54.840 0.001 0.000 0.871 369 L CB -0.011 41.998 42.059 -0.084 0.000 1.232 369 L HN 1.154 nan 8.230 nan 0.000 0.408 370 c N 1.679 120.326 118.600 0.077 0.000 0.385 370 c HA -0.301 4.269 4.570 -0.000 0.000 0.026 370 c C 2.138 176.301 174.090 0.123 0.000 0.223 370 c CA 1.111 57.541 56.329 0.168 0.000 0.515 370 c CB -1.839 40.791 42.510 0.200 0.000 3.212 370 c HN 1.023 nan 8.230 nan 0.000 1.116 371 S N 0.941 116.741 115.700 0.168 0.000 2.503 371 S HA 0.486 4.956 4.470 -0.000 0.000 0.215 371 S C 0.558 175.195 174.600 0.061 0.000 1.003 371 S CA 1.183 59.445 58.200 0.104 0.000 0.910 371 S CB -0.375 62.935 63.200 0.182 0.000 0.790 371 S HN 1.312 nan 8.310 nan 0.000 0.514 372 A N 1.669 124.521 122.820 0.053 0.000 2.366 372 A HA 0.655 4.975 4.320 -0.000 0.000 0.249 372 A C 0.340 177.927 177.584 0.006 0.000 1.084 372 A CA -0.179 51.871 52.037 0.021 0.000 0.794 372 A CB 0.358 19.365 19.000 0.013 0.000 1.034 372 A HN 0.597 nan 8.150 nan 0.000 0.491 373 R N -0.839 119.652 120.500 -0.015 0.000 2.817 373 R HA 0.789 5.129 4.340 -0.000 0.000 0.268 373 R C -0.874 175.400 176.300 -0.043 0.000 1.027 373 R CA -0.272 55.808 56.100 -0.033 0.000 0.928 373 R CB 2.355 32.613 30.300 -0.071 0.000 1.228 373 R HN 1.169 nan 8.270 nan 0.000 0.469 374 A N 0.158 122.940 122.820 -0.064 0.000 2.540 374 A HA 0.638 4.958 4.320 -0.000 0.000 0.291 374 A C -1.413 176.087 177.584 -0.139 0.000 1.083 374 A CA -0.662 51.323 52.037 -0.087 0.000 0.650 374 A CB 1.908 20.861 19.000 -0.078 0.000 1.292 374 A HN 0.493 nan 8.150 nan 0.000 0.435 375 T N 0.212 114.664 114.554 -0.169 0.000 2.856 375 T HA 0.622 4.972 4.350 -0.000 0.000 0.283 375 T C -0.672 173.815 174.700 -0.355 0.000 1.008 375 T CA -0.256 61.694 62.100 -0.250 0.000 0.997 375 T CB 0.894 69.659 68.868 -0.172 0.000 0.992 375 T HN 0.897 nan 8.240 nan 0.000 0.454 376 c N 1.874 120.096 118.600 -0.630 0.000 2.626 376 c HA 0.905 5.475 4.570 -0.000 0.000 0.310 376 c C 0.082 173.800 174.090 -0.620 0.000 1.191 376 c CA -0.720 55.168 56.329 -0.735 0.000 1.517 376 c CB 1.369 43.158 42.510 -1.202 0.000 2.102 376 c HN 0.934 nan 8.230 nan 0.000 0.479 377 S N 0.413 115.954 115.700 -0.265 0.000 2.579 377 S HA 0.984 5.454 4.470 -0.000 0.000 0.272 377 S C -0.825 173.800 174.600 0.042 0.000 1.141 377 S CA -0.305 57.862 58.200 -0.057 0.000 0.843 377 S CB 2.018 65.189 63.200 -0.048 0.000 1.122 377 S HN 1.387 nan 8.310 nan 0.000 0.468 378 A N 0.900 123.782 122.820 0.104 0.000 2.515 378 A HA 0.793 5.113 4.320 -0.000 0.000 0.292 378 A C -1.402 176.236 177.584 0.090 0.000 1.065 378 A CA -0.714 51.389 52.037 0.110 0.000 0.641 378 A CB 0.863 19.972 19.000 0.181 0.000 1.306 378 A HN 0.604 nan 8.150 nan 0.000 0.441 379 S N -0.516 115.226 115.700 0.071 0.000 2.475 379 S HA 0.664 5.134 4.470 -0.000 0.000 0.298 379 S C -0.765 173.866 174.600 0.052 0.000 1.119 379 S CA -0.355 57.876 58.200 0.051 0.000 1.085 379 S CB 0.770 63.995 63.200 0.041 0.000 1.028 379 S HN 1.007 nan 8.310 nan 0.000 0.489 380 c N 3.189 121.809 118.600 0.033 0.000 2.551 380 c HA 0.678 5.248 4.570 -0.000 0.000 0.332 380 c C -0.512 173.619 174.090 0.068 0.000 1.139 380 c CA -1.093 55.254 56.329 0.031 0.000 1.328 380 c CB 1.007 43.514 42.510 -0.004 0.000 1.903 380 c HN 0.926 nan 8.230 nan 0.000 0.459 381 E N 2.613 122.872 120.200 0.099 0.000 2.336 381 E HA 0.715 5.065 4.350 -0.000 0.000 0.267 381 E C -3.095 173.575 176.600 0.117 0.000 0.906 381 E CA -1.651 54.835 56.400 0.143 0.000 0.781 381 E CB 1.919 31.669 29.700 0.083 0.000 1.261 381 E HN 0.364 nan 8.360 nan 0.000 0.436 382 P HA 0.387 nan 4.420 nan 0.000 0.280 382 P C -2.211 175.086 177.300 -0.005 0.000 1.272 382 P CA -1.130 61.980 63.100 0.017 0.000 0.819 382 P CB 0.020 31.669 31.700 -0.086 0.000 1.122 383 P HA 0.360 nan 4.420 nan 0.000 0.293 383 P C -0.489 176.796 177.300 -0.024 0.000 1.304 383 P CA -0.490 62.601 63.100 -0.015 0.000 0.767 383 P CB 0.610 32.301 31.700 -0.015 0.000 1.247 384 K N 0.000 120.388 120.400 -0.020 0.000 2.780 384 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 384 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 384 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 384 K HN 0.000 nan 8.250 nan 0.000 0.543