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 2w2l_1_D DATA FIRST_RESID 1 DATA SEQUENCE MPRPRVLLLG DPARHLDDLW SDFQQKFEVI PANLTTHDGF KQALREKRYG DATA SEQUENCE DFEAIIKLAV ENGTESYPWN ADIISHLPSS LKVFAAAGAG FDWLDLDALN DATA SEQUENCE ERGVAFANSR GAGDTATSDL ALYLILSVFR LASYSERAAR TGDPETFNRV DATA SEQUENCE HLEIGKSAHN PRGHVLGAVG LGAIQKEIAR KAVHGLGMKL VYYDVAPADA DATA SEQUENCE ETEKALGAER VDSLEELARR SDCVSVSVPY MKLTHHLIDE AFFAAMKPGS DATA SEQUENCE RIVNTARGPV ISQDALIAAL KSGKLLSAGL DVHEFEPQVS KELIEMKHVT DATA SEQUENCE LTTHIGGVAI ETFHEFERLT MTNIDRFLLQ GKPLLTPAGK VFAPS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 P HA 0.450 nan 4.420 nan 0.000 0.324 2 P C -0.744 176.506 177.300 -0.083 0.000 1.230 2 P CA -0.006 63.061 63.100 -0.056 0.000 1.049 2 P CB 0.993 32.657 31.700 -0.059 0.000 1.516 3 R N 1.379 121.844 120.500 -0.059 0.000 2.412 3 R HA 0.425 4.738 4.340 -0.045 0.000 0.304 3 R C -2.701 173.617 176.300 0.030 0.000 1.066 3 R CA -1.460 54.595 56.100 -0.075 0.000 0.923 3 R CB 1.687 31.945 30.300 -0.070 0.000 1.156 3 R HN 0.100 nan 8.270 nan 0.000 0.513 4 P HA 0.083 nan 4.420 nan 0.000 0.270 4 P C -0.652 176.809 177.300 0.269 0.000 1.223 4 P CA -0.196 63.042 63.100 0.231 0.000 0.785 4 P CB 0.710 32.623 31.700 0.356 0.000 0.923 5 R N 0.899 121.518 120.500 0.198 0.000 2.265 5 R HA 0.468 4.780 4.340 -0.045 0.000 0.328 5 R C -0.981 175.409 176.300 0.150 0.000 0.969 5 R CA -0.840 55.364 56.100 0.174 0.000 0.832 5 R CB 0.950 31.364 30.300 0.191 0.000 1.139 5 R HN 0.227 nan 8.270 nan 0.000 0.457 6 V N 4.903 124.852 119.914 0.058 0.000 2.398 6 V HA 0.216 4.309 4.120 -0.045 0.000 0.286 6 V C -0.254 175.774 176.094 -0.110 0.000 1.026 6 V CA -0.917 61.372 62.300 -0.019 0.000 0.868 6 V CB 1.549 33.349 31.823 -0.039 0.000 0.982 6 V HN 0.513 nan 8.190 nan 0.000 0.443 7 L N 6.994 128.022 121.223 -0.325 0.000 2.281 7 L HA 0.522 4.834 4.340 -0.045 0.000 0.285 7 L C -0.338 176.341 176.870 -0.318 0.000 1.074 7 L CA 0.151 54.664 54.840 -0.546 0.000 0.817 7 L CB 0.953 42.284 42.059 -1.213 0.000 1.168 7 L HN 0.699 nan 8.230 nan 0.000 0.434 8 L N 5.162 126.257 121.223 -0.213 0.000 2.287 8 L HA 0.571 4.884 4.340 -0.045 0.000 0.287 8 L C -1.302 175.457 176.870 -0.185 0.000 1.022 8 L CA -0.665 54.098 54.840 -0.129 0.000 0.814 8 L CB 1.131 43.212 42.059 0.037 0.000 1.217 8 L HN 0.527 nan 8.230 nan 0.000 0.420 9 L N 6.546 127.649 121.223 -0.200 0.000 2.268 9 L HA 0.618 4.931 4.340 -0.045 0.000 0.289 9 L C 1.114 177.872 176.870 -0.187 0.000 1.064 9 L CA 0.206 54.917 54.840 -0.216 0.000 0.824 9 L CB 0.228 42.166 42.059 -0.202 0.000 1.202 9 L HN 1.129 nan 8.230 nan 0.000 0.433 10 G N 3.693 112.389 108.800 -0.173 0.000 2.509 10 G HA2 -0.235 3.698 3.960 -0.045 0.000 0.259 10 G HA3 -0.235 3.698 3.960 -0.045 0.000 0.259 10 G C -0.381 174.436 174.900 -0.139 0.000 1.169 10 G CA -0.440 44.567 45.100 -0.156 0.000 0.953 10 G HN 0.539 nan 8.290 nan 0.000 0.563 11 D N 3.473 123.773 120.400 -0.166 0.000 2.339 11 D HA 0.528 5.140 4.640 -0.045 0.000 0.245 11 D C -1.201 174.958 176.300 -0.235 0.000 1.115 11 D CA -0.351 53.544 54.000 -0.174 0.000 0.917 11 D CB 0.910 41.591 40.800 -0.197 0.000 1.192 11 D HN 0.341 nan 8.370 nan 0.000 0.428 12 P HA 0.171 nan 4.420 nan 0.000 0.277 12 P C -0.862 175.964 177.300 -0.791 0.000 1.276 12 P CA -0.501 62.323 63.100 -0.460 0.000 0.788 12 P CB 0.397 32.076 31.700 -0.035 0.000 1.114 13 A N 0.878 122.792 122.820 -1.510 0.000 2.425 13 A HA 0.144 4.437 4.320 -0.045 0.000 0.242 13 A C 1.211 178.441 177.584 -0.589 0.000 1.077 13 A CA 0.010 51.441 52.037 -1.009 0.000 0.781 13 A CB -0.176 18.203 19.000 -1.036 0.000 1.020 13 A HN 0.460 nan 8.150 nan 0.000 0.494 14 R N -0.588 119.627 120.500 -0.476 0.000 2.469 14 R HA 0.135 4.448 4.340 -0.045 0.000 0.250 14 R C 0.351 176.266 176.300 -0.640 0.000 0.909 14 R CA 0.420 56.191 56.100 -0.547 0.000 1.050 14 R CB 0.314 30.204 30.300 -0.684 0.000 1.256 14 R HN 0.923 nan 8.270 nan 0.000 0.550 15 H N -0.539 118.437 119.070 -0.157 0.000 2.348 15 H HA 0.268 4.797 4.556 -0.044 0.000 0.233 15 H C 0.583 175.757 175.328 -0.257 0.000 0.889 15 H CA -0.011 55.922 56.048 -0.191 0.000 1.034 15 H CB 0.880 30.478 29.762 -0.274 0.000 1.393 15 H HN -0.125 nan 8.280 nan 0.000 0.422 16 L N 3.351 124.517 121.223 -0.095 0.000 2.399 16 L HA 0.108 4.421 4.340 -0.045 0.000 0.257 16 L C 0.385 177.292 176.870 0.062 0.000 1.236 16 L CA -0.243 54.566 54.840 -0.052 0.000 1.144 16 L CB 0.407 42.447 42.059 -0.030 0.000 1.379 16 L HN 0.032 nan 8.230 nan 0.000 0.414 17 D N 0.527 120.964 120.400 0.062 0.000 2.097 17 D HA -0.179 4.434 4.640 -0.045 0.000 0.195 17 D C 1.563 177.965 176.300 0.170 0.000 0.989 17 D CA 1.392 55.471 54.000 0.131 0.000 0.827 17 D CB 0.298 41.148 40.800 0.085 0.000 0.966 17 D HN 0.411 nan 8.370 nan 0.000 0.456 18 D N -0.190 120.280 120.400 0.117 0.000 2.084 18 D HA -0.111 4.502 4.640 -0.045 0.000 0.194 18 D C 2.072 178.455 176.300 0.139 0.000 0.990 18 D CA 0.392 54.456 54.000 0.106 0.000 0.826 18 D CB -0.424 40.422 40.800 0.076 0.000 0.971 18 D HN 0.085 nan 8.370 nan 0.000 0.453 19 L N 0.390 121.706 121.223 0.156 0.000 2.083 19 L HA -0.102 4.211 4.340 -0.045 0.000 0.209 19 L C 2.035 179.085 176.870 0.299 0.000 1.083 19 L CA 1.485 56.440 54.840 0.192 0.000 0.752 19 L CB -0.525 41.629 42.059 0.158 0.000 0.899 19 L HN 0.270 nan 8.230 nan 0.000 0.433 20 W N -0.846 120.502 121.300 0.080 0.000 2.381 20 W HA -0.195 4.438 4.660 -0.045 0.000 0.301 20 W C 2.271 178.889 176.519 0.164 0.000 1.205 20 W CA 1.138 58.545 57.345 0.103 0.000 1.285 20 W CB -0.057 29.419 29.460 0.027 0.000 1.133 20 W HN 0.153 nan 8.180 nan 0.000 0.521 21 S N 0.534 116.288 115.700 0.089 0.000 2.359 21 S HA -0.281 4.162 4.470 -0.045 0.000 0.224 21 S C 1.275 175.858 174.600 -0.027 0.000 1.035 21 S CA 2.154 60.329 58.200 -0.042 0.000 1.018 21 S CB -0.730 62.486 63.200 0.027 0.000 0.876 21 S HN 0.395 nan 8.310 nan 0.000 0.448 22 D N 0.093 120.526 120.400 0.056 0.000 2.133 22 D HA -0.166 4.447 4.640 -0.045 0.000 0.195 22 D C 1.700 178.035 176.300 0.059 0.000 0.997 22 D CA 1.116 55.146 54.000 0.050 0.000 0.840 22 D CB -0.239 40.614 40.800 0.089 0.000 0.947 22 D HN 0.335 nan 8.370 nan 0.000 0.452 23 F N 1.066 121.010 119.950 -0.010 0.000 2.095 23 F HA -0.151 4.349 4.527 -0.044 0.000 0.298 23 F C 2.285 178.058 175.800 -0.045 0.000 1.104 23 F CA 1.636 59.674 58.000 0.063 0.000 1.232 23 F CB -0.325 38.735 39.000 0.101 0.000 0.987 23 F HN 0.065 nan 8.300 nan 0.000 0.475 24 Q N -0.540 119.163 119.800 -0.161 0.000 2.364 24 Q HA -0.234 4.078 4.340 -0.045 0.000 0.207 24 Q C 1.961 177.846 176.000 -0.192 0.000 0.970 24 Q CA 1.003 56.650 55.803 -0.259 0.000 0.888 24 Q CB -0.363 28.138 28.738 -0.395 0.000 0.951 24 Q HN 0.458 nan 8.270 nan 0.000 0.469 25 Q N 1.821 121.521 119.800 -0.167 0.000 2.045 25 Q HA -0.206 4.106 4.340 -0.045 0.000 0.206 25 Q C 1.483 177.351 176.000 -0.220 0.000 0.991 25 Q CA 2.079 57.787 55.803 -0.158 0.000 0.851 25 Q CB 0.102 28.766 28.738 -0.123 0.000 0.911 25 Q HN 0.274 nan 8.270 nan 0.000 0.418 26 K N -3.100 117.088 120.400 -0.355 0.000 2.665 26 K HA 0.269 4.562 4.320 -0.045 0.000 0.197 26 K C -0.611 175.472 176.600 -0.862 0.000 1.463 26 K CA -0.062 55.879 56.287 -0.577 0.000 1.107 26 K CB 0.772 32.891 32.500 -0.635 0.000 1.584 26 K HN 0.089 nan 8.250 nan 0.000 0.558 27 F N 1.335 121.063 119.950 -0.371 0.000 2.593 27 F HA 0.342 4.842 4.527 -0.045 0.000 0.320 27 F C -0.411 175.252 175.800 -0.228 0.000 1.060 27 F CA -1.009 56.794 58.000 -0.329 0.000 0.940 27 F CB 1.718 40.402 39.000 -0.527 0.000 1.268 27 F HN -0.180 nan 8.300 nan 0.000 0.475 28 E N 1.854 122.108 120.200 0.090 0.000 2.089 28 E HA 0.390 4.713 4.350 -0.045 0.000 0.284 28 E C -1.504 175.130 176.600 0.056 0.000 1.023 28 E CA -0.307 56.118 56.400 0.043 0.000 0.819 28 E CB 1.030 30.761 29.700 0.050 0.000 1.076 28 E HN 0.429 nan 8.360 nan 0.000 0.396 29 V N 6.899 126.831 119.914 0.030 0.000 2.383 29 V HA 0.266 4.358 4.120 -0.045 0.000 0.275 29 V C 0.104 176.224 176.094 0.043 0.000 1.036 29 V CA -0.440 61.893 62.300 0.056 0.000 0.889 29 V CB 1.066 32.928 31.823 0.066 0.000 0.985 29 V HN 0.611 nan 8.190 nan 0.000 0.459 30 I N 8.278 128.852 120.570 0.007 0.000 2.330 30 I HA 0.374 4.517 4.170 -0.045 0.000 0.289 30 I C -2.301 173.790 176.117 -0.044 0.000 1.001 30 I CA -2.062 59.236 61.300 -0.002 0.000 1.193 30 I CB 1.736 39.727 38.000 -0.016 0.000 1.345 30 I HN 0.437 nan 8.210 nan 0.000 0.461 31 P HA 0.101 nan 4.420 nan 0.000 0.271 31 P C 0.372 177.647 177.300 -0.042 0.000 1.216 31 P CA -0.242 62.856 63.100 -0.004 0.000 0.771 31 P CB 1.248 32.973 31.700 0.042 0.000 0.864 32 A N 3.655 126.395 122.820 -0.133 0.000 2.015 32 A HA -0.133 4.160 4.320 -0.045 0.000 0.219 32 A C 0.626 178.271 177.584 0.102 0.000 1.163 32 A CA 0.623 52.563 52.037 -0.160 0.000 0.646 32 A CB -1.176 17.649 19.000 -0.292 0.000 0.806 32 A HN 0.646 nan 8.150 nan 0.000 0.448 33 N N -0.777 117.956 118.700 0.055 0.000 2.714 33 N HA -0.143 4.570 4.740 -0.045 0.000 0.253 33 N C -0.603 174.947 175.510 0.067 0.000 1.024 33 N CA 0.805 53.896 53.050 0.069 0.000 0.726 33 N CB -1.845 36.706 38.487 0.107 0.000 0.908 33 N HN 0.565 nan 8.380 nan 0.000 0.542 34 L N -0.050 121.171 121.223 -0.003 0.000 2.456 34 L HA 0.111 4.424 4.340 -0.045 0.000 0.272 34 L C 1.947 178.817 176.870 0.000 0.000 1.189 34 L CA 0.575 55.401 54.840 -0.023 0.000 0.846 34 L CB 0.527 42.504 42.059 -0.136 0.000 1.111 34 L HN 0.474 nan 8.230 nan 0.000 0.475 35 T N -2.599 111.975 114.554 0.032 0.000 3.400 35 T HA 0.140 4.463 4.350 -0.045 0.000 0.228 35 T C 0.561 175.283 174.700 0.036 0.000 0.992 35 T CA 0.422 62.540 62.100 0.030 0.000 1.222 35 T CB 0.520 69.415 68.868 0.044 0.000 1.236 35 T HN 0.586 nan 8.240 nan 0.000 0.357 36 T N -0.645 113.950 114.554 0.068 0.000 2.930 36 T HA 0.495 4.818 4.350 -0.045 0.000 0.290 36 T C 0.843 175.629 174.700 0.144 0.000 1.052 36 T CA -0.000 62.155 62.100 0.092 0.000 1.017 36 T CB 1.744 70.663 68.868 0.085 0.000 1.137 36 T HN 0.477 nan 8.240 nan 0.000 0.511 37 H N 0.942 120.065 119.070 0.088 0.000 2.290 37 H HA -0.071 4.458 4.556 -0.045 0.000 0.298 37 H C 1.457 176.864 175.328 0.132 0.000 1.087 37 H CA 2.553 58.680 56.048 0.132 0.000 1.291 37 H CB -0.129 29.709 29.762 0.127 0.000 1.369 37 H HN 0.678 nan 8.280 nan 0.000 0.492 38 D N -0.355 120.137 120.400 0.153 0.000 2.117 38 D HA -0.114 4.498 4.640 -0.045 0.000 0.197 38 D C 2.422 178.718 176.300 -0.008 0.000 0.987 38 D CA 1.391 55.423 54.000 0.054 0.000 0.829 38 D CB -0.919 39.940 40.800 0.098 0.000 0.961 38 D HN 0.640 nan 8.370 nan 0.000 0.460 39 G N -0.006 108.819 108.800 0.041 0.000 2.442 39 G HA2 -0.279 3.653 3.960 -0.045 0.000 0.219 39 G HA3 -0.279 3.653 3.960 -0.045 0.000 0.219 39 G C 1.516 176.453 174.900 0.061 0.000 1.141 39 G CA 0.325 45.449 45.100 0.039 0.000 0.763 39 G HN 0.318 nan 8.290 nan 0.000 0.554 40 F N 1.991 121.897 119.950 -0.074 0.000 2.259 40 F HA 0.033 4.533 4.527 -0.045 0.000 0.298 40 F C 2.674 178.401 175.800 -0.121 0.000 1.088 40 F CA 1.581 59.547 58.000 -0.057 0.000 1.358 40 F CB 0.146 39.111 39.000 -0.058 0.000 1.040 40 F HN 0.240 nan 8.300 nan 0.000 0.505 41 K N -0.044 120.174 120.400 -0.303 0.000 2.217 41 K HA -0.181 4.112 4.320 -0.045 0.000 0.202 41 K C 1.958 178.331 176.600 -0.378 0.000 1.051 41 K CA 1.320 57.354 56.287 -0.423 0.000 0.952 41 K CB -0.390 31.894 32.500 -0.360 0.000 0.736 41 K HN 0.199 nan 8.250 nan 0.000 0.453 42 Q N 1.239 120.889 119.800 -0.250 0.000 1.993 42 Q HA -0.030 4.283 4.340 -0.045 0.000 0.202 42 Q C 2.151 178.017 176.000 -0.224 0.000 0.984 42 Q CA 2.414 58.090 55.803 -0.211 0.000 0.837 42 Q CB -0.898 27.765 28.738 -0.125 0.000 0.902 42 Q HN 0.429 nan 8.270 nan 0.000 0.423 43 A N 0.423 123.119 122.820 -0.206 0.000 1.896 43 A HA -0.266 4.026 4.320 -0.045 0.000 0.220 43 A C 2.224 179.633 177.584 -0.292 0.000 1.206 43 A CA 2.062 53.946 52.037 -0.255 0.000 0.647 43 A CB -1.196 17.699 19.000 -0.175 0.000 0.828 43 A HN 0.473 nan 8.150 nan 0.000 0.455 44 L N -1.629 119.396 121.223 -0.329 0.000 2.046 44 L HA -0.204 4.109 4.340 -0.045 0.000 0.208 44 L C 2.886 179.658 176.870 -0.164 0.000 1.077 44 L CA 1.707 56.414 54.840 -0.223 0.000 0.747 44 L CB -0.445 41.417 42.059 -0.328 0.000 0.896 44 L HN 0.374 nan 8.230 nan 0.000 0.432 45 R N -0.115 120.236 120.500 -0.249 0.000 2.152 45 R HA -0.169 4.144 4.340 -0.045 0.000 0.232 45 R C 1.655 177.879 176.300 -0.127 0.000 1.117 45 R CA 1.094 57.073 56.100 -0.202 0.000 0.981 45 R CB -0.093 30.017 30.300 -0.316 0.000 0.870 45 R HN 0.369 nan 8.270 nan 0.000 0.451 46 E N 0.276 120.390 120.200 -0.144 0.000 2.465 46 E HA 0.013 4.336 4.350 -0.045 0.000 0.191 46 E C -0.403 176.135 176.600 -0.104 0.000 1.053 46 E CA -0.087 56.243 56.400 -0.117 0.000 0.869 46 E CB 0.446 30.067 29.700 -0.132 0.000 0.977 46 E HN 0.020 nan 8.360 nan 0.000 0.483 47 K N -0.333 120.012 120.400 -0.092 0.000 3.071 47 K HA -0.299 3.993 4.320 -0.045 0.000 0.265 47 K C 0.736 177.285 176.600 -0.085 0.000 1.060 47 K CA 0.664 56.920 56.287 -0.052 0.000 0.767 47 K CB -1.503 30.979 32.500 -0.029 0.000 1.241 47 K HN 0.237 nan 8.250 nan 0.000 0.486 48 R N 0.118 120.482 120.500 -0.227 0.000 2.115 48 R HA -0.094 4.219 4.340 -0.045 0.000 0.230 48 R C 1.431 177.517 176.300 -0.357 0.000 1.111 48 R CA 1.618 57.493 56.100 -0.375 0.000 0.976 48 R CB 0.003 29.941 30.300 -0.604 0.000 0.870 48 R HN 0.457 nan 8.270 nan 0.000 0.445 49 Y N -0.520 119.853 120.300 0.122 0.000 2.457 49 Y HA 0.335 4.858 4.550 -0.045 0.000 0.263 49 Y C 1.135 177.158 175.900 0.205 0.000 1.164 49 Y CA -0.084 58.115 58.100 0.164 0.000 1.274 49 Y CB 0.531 39.106 38.460 0.191 0.000 1.097 49 Y HN 0.263 nan 8.280 nan 0.000 0.523 50 G N 0.707 109.644 108.800 0.228 0.000 2.796 50 G HA2 -0.261 3.671 3.960 -0.045 0.000 0.226 50 G HA3 -0.261 3.671 3.960 -0.045 0.000 0.226 50 G C -1.097 173.922 174.900 0.198 0.000 1.381 50 G CA -0.690 44.514 45.100 0.173 0.000 0.867 50 G HN 0.189 nan 8.290 nan 0.000 0.552 51 D N 0.314 120.766 120.400 0.087 0.000 2.455 51 D HA 0.522 5.135 4.640 -0.045 0.000 0.241 51 D C 0.516 176.892 176.300 0.127 0.000 1.138 51 D CA 1.400 55.400 54.000 0.001 0.000 0.877 51 D CB 0.182 40.977 40.800 -0.009 0.000 1.187 51 D HN 0.727 nan 8.370 nan 0.000 0.451 52 F N -1.234 118.760 119.950 0.072 0.000 2.631 52 F HA 0.524 5.023 4.527 -0.046 0.000 0.308 52 F C 0.550 176.385 175.800 0.057 0.000 1.097 52 F CA -0.953 57.087 58.000 0.067 0.000 0.952 52 F CB 1.374 40.416 39.000 0.070 0.000 1.307 52 F HN -0.001 nan 8.300 nan 0.000 0.450 53 E N 1.232 121.602 120.200 0.284 0.000 2.389 53 E HA 0.536 4.858 4.350 -0.045 0.000 0.199 53 E C -0.117 176.608 176.600 0.210 0.000 0.978 53 E CA 0.460 56.962 56.400 0.170 0.000 0.912 53 E CB 1.214 31.002 29.700 0.148 0.000 0.907 53 E HN 0.785 nan 8.360 nan 0.000 0.494 54 A N 0.159 123.138 122.820 0.264 0.000 2.594 54 A HA 0.750 5.043 4.320 -0.045 0.000 0.291 54 A C -1.381 176.276 177.584 0.123 0.000 1.105 54 A CA -0.656 51.481 52.037 0.167 0.000 0.694 54 A CB 1.193 20.212 19.000 0.033 0.000 1.291 54 A HN 0.069 nan 8.150 nan 0.000 0.410 55 I N 1.130 121.687 120.570 -0.020 0.000 2.533 55 I HA 0.491 4.634 4.170 -0.045 0.000 0.290 55 I C -0.924 175.067 176.117 -0.210 0.000 1.056 55 I CA -0.349 60.779 61.300 -0.286 0.000 1.057 55 I CB 1.977 39.507 38.000 -0.783 0.000 1.240 55 I HN 0.639 nan 8.210 nan 0.000 0.423 56 I N 5.888 126.366 120.570 -0.153 0.000 2.433 56 I HA 0.399 4.542 4.170 -0.045 0.000 0.292 56 I C -0.813 175.265 176.117 -0.065 0.000 1.001 56 I CA -0.555 60.718 61.300 -0.046 0.000 1.119 56 I CB 1.465 39.450 38.000 -0.026 0.000 1.289 56 I HN 0.551 nan 8.210 nan 0.000 0.438 57 K N 7.145 127.567 120.400 0.036 0.000 2.507 57 K HA 0.404 4.697 4.320 -0.045 0.000 0.253 57 K C -0.005 176.545 176.600 -0.084 0.000 0.969 57 K CA -0.471 55.808 56.287 -0.012 0.000 0.908 57 K CB 1.167 33.738 32.500 0.119 0.000 1.127 57 K HN 0.707 nan 8.250 nan 0.000 0.437 58 L N 2.203 123.336 121.223 -0.149 0.000 2.509 58 L HA 0.241 4.553 4.340 -0.045 0.000 0.222 58 L C 0.540 177.349 176.870 -0.102 0.000 1.123 58 L CA 0.099 54.843 54.840 -0.160 0.000 0.856 58 L CB 0.402 42.291 42.059 -0.283 0.000 0.985 58 L HN 0.531 nan 8.230 nan 0.000 0.456 59 A N -1.534 121.202 122.820 -0.139 0.000 2.572 59 A HA 0.472 4.765 4.320 -0.045 0.000 0.295 59 A C 0.583 178.073 177.584 -0.156 0.000 1.072 59 A CA -0.522 51.450 52.037 -0.110 0.000 0.691 59 A CB 1.202 20.096 19.000 -0.177 0.000 1.291 59 A HN -0.215 nan 8.150 nan 0.000 0.404 60 V N 1.306 121.152 119.914 -0.114 0.000 2.332 60 V HA -0.181 3.912 4.120 -0.045 0.000 0.248 60 V C 2.309 178.333 176.094 -0.116 0.000 1.055 60 V CA 2.543 64.782 62.300 -0.101 0.000 1.038 60 V CB -0.565 31.265 31.823 0.010 0.000 0.651 60 V HN 0.973 nan 8.190 nan 0.000 0.450 61 E N 0.184 120.313 120.200 -0.119 0.000 2.476 61 E HA -0.010 4.313 4.350 -0.045 0.000 0.191 61 E C 0.230 176.712 176.600 -0.196 0.000 1.064 61 E CA -0.069 56.246 56.400 -0.142 0.000 0.866 61 E CB -0.532 29.101 29.700 -0.112 0.000 0.952 61 E HN 0.684 nan 8.360 nan 0.000 0.492 62 N N 0.238 118.810 118.700 -0.214 0.000 2.456 62 N HA 0.348 5.061 4.740 -0.045 0.000 0.288 62 N C 0.330 175.674 175.510 -0.277 0.000 1.059 62 N CA 0.198 53.112 53.050 -0.227 0.000 0.946 62 N CB 1.324 39.685 38.487 -0.209 0.000 1.150 62 N HN 0.233 nan 8.380 nan 0.000 0.479 63 G N 0.644 109.273 108.800 -0.285 0.000 2.176 63 G HA2 -0.367 3.566 3.960 -0.045 0.000 0.253 63 G HA3 -0.367 3.566 3.960 -0.045 0.000 0.253 63 G C 1.117 175.723 174.900 -0.491 0.000 0.979 63 G CA 0.706 45.620 45.100 -0.311 0.000 0.641 63 G HN 0.674 nan 8.290 nan 0.000 0.530 64 T N 0.210 114.341 114.554 -0.705 0.000 2.822 64 T HA -0.157 4.166 4.350 -0.045 0.000 0.270 64 T C 2.000 176.273 174.700 -0.711 0.000 1.064 64 T CA 2.026 63.380 62.100 -1.242 0.000 1.131 64 T CB -0.383 68.022 68.868 -0.771 0.000 0.858 64 T HN 0.721 nan 8.240 nan 0.000 0.483 65 E N 2.130 122.119 120.200 -0.352 0.000 2.409 65 E HA -0.087 4.236 4.350 -0.045 0.000 0.198 65 E C 2.143 178.721 176.600 -0.037 0.000 1.024 65 E CA 1.173 57.484 56.400 -0.148 0.000 0.861 65 E CB -0.652 28.992 29.700 -0.093 0.000 0.788 65 E HN 0.792 nan 8.360 nan 0.000 0.521 66 S N -0.261 115.400 115.700 -0.065 0.000 2.522 66 S HA -0.037 4.405 4.470 -0.045 0.000 0.227 66 S C 0.869 175.784 174.600 0.526 0.000 0.986 66 S CA -0.521 57.751 58.200 0.119 0.000 0.929 66 S CB -0.788 62.416 63.200 0.006 0.000 0.769 66 S HN 0.304 nan 8.310 nan 0.000 0.529 67 Y N 2.860 123.371 120.300 0.351 0.000 2.379 67 Y HA 0.333 4.856 4.550 -0.045 0.000 0.337 67 Y C -2.021 174.044 175.900 0.274 0.000 1.238 67 Y CA -2.680 55.675 58.100 0.424 0.000 1.405 67 Y CB 0.194 38.834 38.460 0.299 0.000 1.310 67 Y HN 0.205 nan 8.280 nan 0.000 0.569 68 P HA -0.000 nan 4.420 nan 0.000 0.281 68 P C -1.260 176.378 177.300 0.563 0.000 1.249 68 P CA -0.640 62.716 63.100 0.426 0.000 0.810 68 P CB 0.701 32.518 31.700 0.195 0.000 1.008 69 W N 3.202 124.741 121.300 0.398 0.000 1.606 69 W HA 0.168 4.802 4.660 -0.044 0.000 0.455 69 W C 1.015 177.648 176.519 0.190 0.000 0.711 69 W CA -0.126 57.441 57.345 0.370 0.000 1.876 69 W CB -0.934 28.802 29.460 0.460 0.000 1.776 69 W HN 0.363 nan 8.180 nan 0.000 0.229 70 N N -0.193 118.680 118.700 0.289 0.000 2.447 70 N HA 0.537 5.250 4.740 -0.045 0.000 0.271 70 N C 1.296 176.888 175.510 0.135 0.000 1.226 70 N CA -0.225 52.926 53.050 0.169 0.000 0.980 70 N CB 1.147 39.713 38.487 0.131 0.000 1.206 70 N HN 0.101 nan 8.380 nan 0.000 0.558 71 A N 0.374 123.245 122.820 0.084 0.000 1.927 71 A HA -0.333 3.960 4.320 -0.045 0.000 0.220 71 A C 1.812 179.421 177.584 0.041 0.000 1.185 71 A CA 2.438 54.507 52.037 0.053 0.000 0.639 71 A CB -1.133 17.884 19.000 0.028 0.000 0.820 71 A HN 0.948 nan 8.150 nan 0.000 0.451 72 D N -0.239 120.202 120.400 0.068 0.000 2.084 72 D HA -0.175 4.437 4.640 -0.045 0.000 0.194 72 D C 1.804 178.169 176.300 0.109 0.000 0.990 72 D CA 1.619 55.665 54.000 0.076 0.000 0.826 72 D CB -0.321 40.551 40.800 0.119 0.000 0.971 72 D HN 0.525 nan 8.370 nan 0.000 0.453 73 I N -0.523 120.124 120.570 0.128 0.000 2.286 73 I HA -0.179 3.964 4.170 -0.045 0.000 0.248 73 I C 1.934 178.044 176.117 -0.012 0.000 1.115 73 I CA 1.115 62.444 61.300 0.048 0.000 1.392 73 I CB -0.167 37.781 38.000 -0.086 0.000 1.065 73 I HN 0.031 nan 8.210 nan 0.000 0.418 74 I N 1.581 122.162 120.570 0.018 0.000 2.756 74 I HA -0.212 3.931 4.170 -0.045 0.000 0.262 74 I C 2.444 178.542 176.117 -0.031 0.000 1.225 74 I CA 1.278 62.605 61.300 0.044 0.000 1.472 74 I CB -0.240 37.837 38.000 0.127 0.000 1.094 74 I HN 0.415 nan 8.210 nan 0.000 0.454 75 S N -0.853 114.765 115.700 -0.137 0.000 2.603 75 S HA -0.084 4.359 4.470 -0.045 0.000 0.229 75 S C 1.436 175.763 174.600 -0.455 0.000 0.972 75 S CA 0.640 58.658 58.200 -0.302 0.000 0.935 75 S CB -0.385 62.581 63.200 -0.390 0.000 0.769 75 S HN 0.495 nan 8.310 nan 0.000 0.536 76 H N -0.089 118.941 119.070 -0.068 0.000 3.058 76 H HA 0.424 4.953 4.556 -0.045 0.000 0.266 76 H C 0.229 175.496 175.328 -0.101 0.000 1.135 76 H CA -0.436 55.554 56.048 -0.096 0.000 1.174 76 H CB 0.238 29.917 29.762 -0.137 0.000 1.581 76 H HN 0.348 nan 8.280 nan 0.000 0.553 77 L N 3.277 124.502 121.223 0.003 0.000 2.483 77 L HA 0.084 4.396 4.340 -0.045 0.000 0.276 77 L C -1.832 174.968 176.870 -0.116 0.000 1.213 77 L CA -1.552 53.274 54.840 -0.024 0.000 0.843 77 L CB 0.059 42.147 42.059 0.049 0.000 1.107 77 L HN -0.055 nan 8.230 nan 0.000 0.487 78 P HA 0.121 nan 4.420 nan 0.000 0.275 78 P C -0.081 177.088 177.300 -0.218 0.000 1.228 78 P CA -0.318 62.625 63.100 -0.262 0.000 0.786 78 P CB 0.892 32.336 31.700 -0.426 0.000 0.927 79 S N 0.233 115.851 115.700 -0.137 0.000 2.561 79 S HA -0.080 4.362 4.470 -0.045 0.000 0.225 79 S C 1.665 176.208 174.600 -0.095 0.000 0.977 79 S CA 0.940 59.082 58.200 -0.097 0.000 0.926 79 S CB -0.702 62.458 63.200 -0.066 0.000 0.769 79 S HN 0.641 nan 8.310 nan 0.000 0.533 80 S N 1.171 116.797 115.700 -0.124 0.000 2.447 80 S HA 0.031 4.474 4.470 -0.045 0.000 0.233 80 S C 0.678 175.227 174.600 -0.085 0.000 1.006 80 S CA -0.022 58.121 58.200 -0.096 0.000 0.957 80 S CB -0.565 62.577 63.200 -0.098 0.000 0.773 80 S HN 0.370 nan 8.310 nan 0.000 0.507 81 L N 2.549 123.692 121.223 -0.134 0.000 2.584 81 L HA 0.199 4.512 4.340 -0.045 0.000 0.272 81 L C 0.927 177.803 176.870 0.009 0.000 1.195 81 L CA 0.552 55.360 54.840 -0.054 0.000 0.920 81 L CB 0.180 42.203 42.059 -0.060 0.000 1.173 81 L HN 0.046 nan 8.230 nan 0.000 0.489 82 K N 3.573 124.020 120.400 0.079 0.000 2.350 82 K HA 0.294 4.587 4.320 -0.045 0.000 0.196 82 K C -0.660 176.059 176.600 0.198 0.000 1.084 82 K CA 0.238 56.594 56.287 0.115 0.000 0.967 82 K CB 0.966 33.557 32.500 0.152 0.000 0.950 82 K HN 0.437 nan 8.250 nan 0.000 0.512 83 V N 0.791 120.834 119.914 0.215 0.000 3.000 83 V HA 0.395 4.488 4.120 -0.045 0.000 0.300 83 V C -2.194 174.046 176.094 0.243 0.000 1.251 83 V CA -0.900 61.518 62.300 0.196 0.000 0.972 83 V CB 2.147 34.101 31.823 0.218 0.000 1.065 83 V HN 0.183 nan 8.190 nan 0.000 0.431 84 F N 6.076 126.072 119.950 0.076 0.000 2.507 84 F HA 0.857 5.358 4.527 -0.043 0.000 0.328 84 F C -0.067 175.724 175.800 -0.015 0.000 1.136 84 F CA -0.397 57.672 58.000 0.114 0.000 0.930 84 F CB 1.601 40.741 39.000 0.233 0.000 1.166 84 F HN 0.754 nan 8.300 nan 0.000 0.436 85 A N 4.837 127.971 122.820 0.522 0.000 2.343 85 A HA 0.901 5.194 4.320 -0.045 0.000 0.316 85 A C -1.421 176.259 177.584 0.160 0.000 1.104 85 A CA -0.385 51.704 52.037 0.087 0.000 0.768 85 A CB 1.301 20.286 19.000 -0.024 0.000 1.213 85 A HN 1.027 nan 8.150 nan 0.000 0.456 86 A N 1.444 124.205 122.820 -0.098 0.000 2.414 86 A HA 0.848 5.141 4.320 -0.045 0.000 0.306 86 A C 0.291 177.780 177.584 -0.157 0.000 1.054 86 A CA -0.025 52.008 52.037 -0.007 0.000 0.724 86 A CB 1.029 20.129 19.000 0.167 0.000 1.267 86 A HN 2.312 nan 8.150 nan 0.000 0.418 87 A N 0.641 123.314 122.820 -0.244 0.000 2.409 87 A HA 0.670 4.963 4.320 -0.045 0.000 0.246 87 A C 1.112 178.274 177.584 -0.703 0.000 1.099 87 A CA 0.879 52.503 52.037 -0.688 0.000 0.789 87 A CB -0.381 18.171 19.000 -0.747 0.000 1.053 87 A HN 2.944 nan 8.150 nan 0.000 0.503 88 G N -2.234 105.855 108.800 -1.184 0.000 2.699 88 G HA2 0.367 4.300 3.960 -0.045 0.000 0.686 88 G HA3 0.367 4.300 3.960 -0.045 0.000 0.686 88 G C 0.459 175.345 174.900 -0.024 0.000 1.301 88 G CA 0.209 45.096 45.100 -0.355 0.000 0.816 88 G HN 1.996 nan 8.290 nan 0.000 0.595 89 A N 0.447 123.334 122.820 0.111 0.000 1.909 89 A HA 0.721 5.014 4.320 -0.045 0.000 0.209 89 A C 1.920 179.600 177.584 0.159 0.000 1.247 89 A CA 1.802 53.926 52.037 0.146 0.000 0.660 89 A CB -0.502 18.575 19.000 0.128 0.000 0.910 89 A HN 2.474 nan 8.150 nan 0.000 0.465 90 G N -0.535 108.325 108.800 0.099 0.000 2.442 90 G HA2 0.404 4.337 3.960 -0.045 0.000 0.249 90 G HA3 0.404 4.337 3.960 -0.045 0.000 0.249 90 G C -0.118 174.825 174.900 0.072 0.000 1.263 90 G CA 0.062 45.142 45.100 -0.033 0.000 0.846 90 G HN 0.761 nan 8.290 nan 0.000 0.555 91 F N -0.559 119.290 119.950 -0.168 0.000 2.677 91 F HA 0.293 4.794 4.527 -0.044 0.000 0.388 91 F C 0.523 175.785 175.800 -0.897 0.000 1.400 91 F CA -1.256 56.315 58.000 -0.715 0.000 1.162 91 F CB 0.001 38.482 39.000 -0.865 0.000 1.135 91 F HN 0.350 nan 8.300 nan 0.000 0.516 92 D N 0.622 120.742 120.400 -0.467 0.000 2.203 92 D HA -0.262 4.351 4.640 -0.045 0.000 0.199 92 D C 1.717 177.852 176.300 -0.276 0.000 0.997 92 D CA 2.008 55.835 54.000 -0.287 0.000 0.863 92 D CB -0.526 40.265 40.800 -0.015 0.000 0.928 92 D HN 0.709 nan 8.370 nan 0.000 0.458 93 W N 0.567 121.742 121.300 -0.208 0.000 2.961 93 W HA 0.259 4.891 4.660 -0.047 0.000 0.240 93 W C -0.060 176.350 176.519 -0.182 0.000 1.305 93 W CA -0.546 56.591 57.345 -0.347 0.000 1.465 93 W CB -0.786 28.023 29.460 -1.084 0.000 1.135 93 W HN -0.027 nan 8.180 nan 0.000 0.688 94 L N 2.648 123.425 121.223 -0.743 0.000 2.349 94 L HA 0.346 4.659 4.340 -0.045 0.000 0.278 94 L C -0.505 176.174 176.870 -0.319 0.000 0.996 94 L CA -0.395 54.061 54.840 -0.641 0.000 0.825 94 L CB 1.464 42.628 42.059 -1.491 0.000 1.243 94 L HN -0.257 nan 8.230 nan 0.000 0.412 95 D N 4.376 124.703 120.400 -0.122 0.000 2.455 95 D HA -0.005 4.607 4.640 -0.045 0.000 0.234 95 D C 1.090 177.305 176.300 -0.140 0.000 1.224 95 D CA -0.080 53.870 54.000 -0.083 0.000 0.999 95 D CB 0.675 41.477 40.800 0.003 0.000 1.072 95 D HN 0.651 nan 8.370 nan 0.000 0.514 96 L N 3.630 124.722 121.223 -0.218 0.000 2.187 96 L HA -0.132 4.181 4.340 -0.045 0.000 0.213 96 L C 1.217 178.019 176.870 -0.112 0.000 1.100 96 L CA 1.770 56.436 54.840 -0.290 0.000 0.765 96 L CB -0.078 41.758 42.059 -0.371 0.000 0.904 96 L HN 0.216 nan 8.230 nan 0.000 0.437 97 D N -0.298 120.071 120.400 -0.053 0.000 2.137 97 D HA -0.023 4.590 4.640 -0.045 0.000 0.202 97 D C 2.243 178.551 176.300 0.015 0.000 0.970 97 D CA 1.324 55.320 54.000 -0.007 0.000 0.837 97 D CB -0.229 40.568 40.800 -0.005 0.000 0.981 97 D HN 0.434 nan 8.370 nan 0.000 0.475 98 A N 0.658 123.484 122.820 0.011 0.000 1.978 98 A HA -0.138 4.155 4.320 -0.045 0.000 0.220 98 A C 2.117 179.732 177.584 0.052 0.000 1.170 98 A CA 0.947 53.002 52.037 0.031 0.000 0.636 98 A CB -0.536 18.485 19.000 0.036 0.000 0.810 98 A HN 0.204 nan 8.150 nan 0.000 0.448 99 L N 0.110 121.362 121.223 0.048 0.000 2.095 99 L HA -0.036 4.277 4.340 -0.045 0.000 0.204 99 L C 1.838 178.764 176.870 0.093 0.000 1.080 99 L CA 2.049 56.938 54.840 0.082 0.000 0.759 99 L CB -0.709 41.388 42.059 0.062 0.000 0.914 99 L HN 0.464 nan 8.230 nan 0.000 0.439 100 N N -0.877 117.893 118.700 0.116 0.000 2.223 100 N HA -0.184 4.529 4.740 -0.045 0.000 0.185 100 N C 1.530 177.184 175.510 0.240 0.000 1.016 100 N CA 0.792 53.995 53.050 0.256 0.000 0.863 100 N CB -0.000 38.624 38.487 0.229 0.000 0.983 100 N HN 0.292 nan 8.380 nan 0.000 0.429 101 E N 1.136 121.412 120.200 0.127 0.000 2.153 101 E HA -0.088 4.235 4.350 -0.045 0.000 0.194 101 E C 1.090 177.737 176.600 0.077 0.000 0.988 101 E CA 0.781 57.240 56.400 0.100 0.000 0.811 101 E CB 0.036 29.770 29.700 0.056 0.000 0.746 101 E HN 0.360 nan 8.360 nan 0.000 0.466 102 R N -0.159 120.368 120.500 0.045 0.000 2.340 102 R HA 0.055 4.368 4.340 -0.045 0.000 0.215 102 R C 1.013 177.266 176.300 -0.078 0.000 1.017 102 R CA 0.500 56.599 56.100 -0.002 0.000 1.111 102 R CB -0.225 30.075 30.300 -0.001 0.000 1.049 102 R HN 0.140 nan 8.270 nan 0.000 0.490 103 G N 0.971 109.711 108.800 -0.100 0.000 2.233 103 G HA2 -0.280 3.653 3.960 -0.045 0.000 0.270 103 G HA3 -0.280 3.653 3.960 -0.045 0.000 0.270 103 G C 0.214 174.531 174.900 -0.972 0.000 1.011 103 G CA 0.329 45.109 45.100 -0.533 0.000 0.762 103 G HN 0.205 nan 8.290 nan 0.000 0.511 104 V N 0.677 120.277 119.914 -0.523 0.000 2.432 104 V HA 0.664 4.757 4.120 -0.045 0.000 0.275 104 V C 0.921 176.902 176.094 -0.188 0.000 1.043 104 V CA -0.315 61.815 62.300 -0.282 0.000 0.925 104 V CB 1.228 33.060 31.823 0.015 0.000 0.985 104 V HN 0.918 nan 8.190 nan 0.000 0.466 105 A N 5.364 128.139 122.820 -0.074 0.000 2.354 105 A HA 0.681 4.974 4.320 -0.045 0.000 0.269 105 A C -0.823 176.833 177.584 0.121 0.000 1.109 105 A CA -0.160 51.989 52.037 0.185 0.000 0.800 105 A CB 0.289 19.312 19.000 0.038 0.000 1.045 105 A HN 0.713 nan 8.150 nan 0.000 0.489 106 F N 1.757 121.660 119.950 -0.078 0.000 2.492 106 F HA 0.677 5.175 4.527 -0.048 0.000 0.327 106 F C 0.059 175.713 175.800 -0.243 0.000 1.079 106 F CA -0.674 57.204 58.000 -0.204 0.000 0.967 106 F CB 1.817 40.601 39.000 -0.360 0.000 1.169 106 F HN 0.737 nan 8.300 nan 0.000 0.472 107 A N 4.954 127.016 122.820 -1.263 0.000 2.381 107 A HA 0.556 4.848 4.320 -0.045 0.000 0.299 107 A C -1.129 175.642 177.584 -1.354 0.000 1.049 107 A CA -0.814 50.619 52.037 -1.006 0.000 0.715 107 A CB 0.792 19.488 19.000 -0.506 0.000 1.222 107 A HN 0.837 nan 8.150 nan 0.000 0.428 108 N N 0.680 118.828 118.700 -0.920 0.000 2.531 108 N HA 0.422 5.135 4.740 -0.045 0.000 0.301 108 N C -0.131 175.241 175.510 -0.231 0.000 1.310 108 N CA -0.480 52.291 53.050 -0.465 0.000 0.949 108 N CB 0.443 38.884 38.487 -0.077 0.000 1.111 108 N HN 0.166 nan 8.380 nan 0.000 0.565 109 S N -1.582 114.056 115.700 -0.104 0.000 2.384 109 S HA 0.205 4.648 4.470 -0.045 0.000 0.227 109 S C 0.057 174.727 174.600 0.115 0.000 1.257 109 S CA -0.688 57.518 58.200 0.010 0.000 1.249 109 S CB -0.390 62.820 63.200 0.017 0.000 1.018 109 S HN 0.566 nan 8.310 nan 0.000 0.478 110 R N 1.123 121.664 120.500 0.068 0.000 2.570 110 R HA 0.356 4.669 4.340 -0.045 0.000 0.277 110 R C 1.271 177.625 176.300 0.089 0.000 1.039 110 R CA 1.637 57.791 56.100 0.089 0.000 1.065 110 R CB -0.122 30.215 30.300 0.061 0.000 0.964 110 R HN 0.476 nan 8.270 nan 0.000 0.428 111 G N 2.309 111.164 108.800 0.092 0.000 2.284 111 G HA2 -0.403 3.530 3.960 -0.045 0.000 0.230 111 G HA3 -0.403 3.530 3.960 -0.045 0.000 0.230 111 G C 0.903 175.841 174.900 0.063 0.000 1.021 111 G CA 0.457 45.596 45.100 0.065 0.000 0.619 111 G HN 0.864 nan 8.290 nan 0.000 0.510 112 A N 0.573 123.463 122.820 0.116 0.000 1.940 112 A HA 0.372 4.665 4.320 -0.045 0.000 0.219 112 A C 2.458 179.998 177.584 -0.074 0.000 1.176 112 A CA 2.402 54.468 52.037 0.048 0.000 0.631 112 A CB -0.649 18.448 19.000 0.162 0.000 0.814 112 A HN 1.753 nan 8.150 nan 0.000 0.446 113 G N -1.363 107.435 108.800 -0.003 0.000 3.434 113 G HA2 0.249 4.181 3.960 -0.045 0.000 0.258 113 G HA3 0.249 4.181 3.960 -0.045 0.000 0.258 113 G C 0.371 175.256 174.900 -0.025 0.000 1.128 113 G CA 0.541 45.606 45.100 -0.058 0.000 0.792 113 G HN 0.309 nan 8.290 nan 0.000 0.539 114 D N 0.683 121.075 120.400 -0.014 0.000 2.097 114 D HA -0.098 4.515 4.640 -0.045 0.000 0.195 114 D C 2.536 178.820 176.300 -0.026 0.000 0.989 114 D CA 1.371 55.367 54.000 -0.008 0.000 0.827 114 D CB -0.146 40.653 40.800 -0.003 0.000 0.966 114 D HN 0.158 nan 8.370 nan 0.000 0.456 115 T N 0.462 114.986 114.554 -0.050 0.000 2.737 115 T HA -0.088 4.235 4.350 -0.045 0.000 0.265 115 T C 1.956 176.617 174.700 -0.066 0.000 1.038 115 T CA 1.486 63.551 62.100 -0.057 0.000 1.144 115 T CB -0.337 68.485 68.868 -0.076 0.000 0.866 115 T HN 0.186 nan 8.240 nan 0.000 0.434 116 A N 1.352 124.114 122.820 -0.096 0.000 1.865 116 A HA -0.151 4.141 4.320 -0.045 0.000 0.217 116 A C 2.556 180.108 177.584 -0.054 0.000 1.191 116 A CA 2.272 54.245 52.037 -0.107 0.000 0.623 116 A CB -1.299 17.601 19.000 -0.167 0.000 0.826 116 A HN 0.476 nan 8.150 nan 0.000 0.444 117 T N 0.381 114.920 114.554 -0.025 0.000 2.904 117 T HA -0.095 4.228 4.350 -0.045 0.000 0.267 117 T C 2.267 176.975 174.700 0.015 0.000 1.059 117 T CA 1.709 63.816 62.100 0.011 0.000 1.137 117 T CB -0.356 68.535 68.868 0.039 0.000 0.879 117 T HN 0.773 nan 8.240 nan 0.000 0.467 118 S N 1.636 117.340 115.700 0.006 0.000 2.406 118 S HA -0.107 4.336 4.470 -0.045 0.000 0.228 118 S C 1.570 176.182 174.600 0.021 0.000 1.020 118 S CA 0.819 59.027 58.200 0.013 0.000 0.965 118 S CB -0.333 62.870 63.200 0.005 0.000 0.798 118 S HN 0.281 nan 8.310 nan 0.000 0.488 119 D N 1.653 122.058 120.400 0.009 0.000 2.097 119 D HA 0.002 4.615 4.640 -0.045 0.000 0.197 119 D C 2.013 178.346 176.300 0.055 0.000 0.984 119 D CA 0.644 54.656 54.000 0.019 0.000 0.826 119 D CB -0.464 40.326 40.800 -0.016 0.000 0.973 119 D HN 0.234 nan 8.370 nan 0.000 0.460 120 L N 0.799 122.042 121.223 0.032 0.000 2.046 120 L HA -0.164 4.149 4.340 -0.045 0.000 0.208 120 L C 2.142 179.103 176.870 0.151 0.000 1.077 120 L CA 1.635 56.509 54.840 0.057 0.000 0.747 120 L CB -0.754 41.312 42.059 0.013 0.000 0.896 120 L HN -0.048 nan 8.230 nan 0.000 0.432 121 A N -0.214 122.663 122.820 0.094 0.000 1.877 121 A HA -0.261 4.032 4.320 -0.045 0.000 0.216 121 A C 2.186 179.830 177.584 0.100 0.000 1.186 121 A CA 1.742 53.830 52.037 0.086 0.000 0.620 121 A CB -0.826 18.205 19.000 0.051 0.000 0.822 121 A HN 0.438 nan 8.150 nan 0.000 0.443 122 L N -1.617 119.661 121.223 0.093 0.000 2.127 122 L HA -0.176 4.137 4.340 -0.045 0.000 0.211 122 L C 2.324 179.268 176.870 0.124 0.000 1.089 122 L CA 2.191 57.083 54.840 0.088 0.000 0.757 122 L CB -0.676 41.423 42.059 0.065 0.000 0.899 122 L HN 0.587 nan 8.230 nan 0.000 0.434 123 Y N -0.835 119.478 120.300 0.021 0.000 2.242 123 Y HA -0.214 4.306 4.550 -0.049 0.000 0.291 123 Y C 2.118 178.039 175.900 0.036 0.000 1.137 123 Y CA 1.707 59.822 58.100 0.025 0.000 1.181 123 Y CB -0.165 38.306 38.460 0.019 0.000 0.989 123 Y HN 0.143 nan 8.280 nan 0.000 0.527 124 L N -0.354 120.930 121.223 0.101 0.000 2.093 124 L HA -0.211 4.102 4.340 -0.045 0.000 0.208 124 L C 2.359 179.217 176.870 -0.021 0.000 1.085 124 L CA 1.358 56.202 54.840 0.008 0.000 0.755 124 L CB -0.483 41.628 42.059 0.086 0.000 0.904 124 L HN 0.285 nan 8.230 nan 0.000 0.435 125 I N -0.431 120.165 120.570 0.043 0.000 2.286 125 I HA -0.280 3.863 4.170 -0.045 0.000 0.245 125 I C 2.402 178.617 176.117 0.163 0.000 1.104 125 I CA 1.128 62.503 61.300 0.126 0.000 1.397 125 I CB -0.195 37.894 38.000 0.147 0.000 1.072 125 I HN 0.190 nan 8.210 nan 0.000 0.417 126 L N -0.051 121.197 121.223 0.041 0.000 2.079 126 L HA -0.258 4.054 4.340 -0.045 0.000 0.210 126 L C 2.721 179.562 176.870 -0.048 0.000 1.081 126 L CA 1.617 56.453 54.840 -0.005 0.000 0.752 126 L CB -0.587 41.434 42.059 -0.063 0.000 0.896 126 L HN 0.271 nan 8.230 nan 0.000 0.433 127 S N -0.380 115.225 115.700 -0.159 0.000 2.377 127 S HA -0.109 4.334 4.470 -0.045 0.000 0.223 127 S C 1.917 176.460 174.600 -0.095 0.000 1.030 127 S CA 1.158 59.239 58.200 -0.198 0.000 0.970 127 S CB -0.148 62.844 63.200 -0.347 0.000 0.830 127 S HN 0.319 nan 8.310 nan 0.000 0.473 128 V N -1.294 118.570 119.914 -0.082 0.000 2.871 128 V HA 0.163 4.256 4.120 -0.045 0.000 0.256 128 V C 1.918 177.882 176.094 -0.217 0.000 1.082 128 V CA 1.200 63.416 62.300 -0.141 0.000 1.105 128 V CB -1.265 30.458 31.823 -0.167 0.000 0.713 128 V HN 0.418 nan 8.190 nan 0.000 0.473 129 F N 1.037 120.920 119.950 -0.111 0.000 2.206 129 F HA 0.170 4.664 4.527 -0.054 0.000 0.298 129 F C 2.532 178.266 175.800 -0.109 0.000 1.090 129 F CA 1.255 59.186 58.000 -0.115 0.000 1.323 129 F CB -0.015 38.914 39.000 -0.117 0.000 1.028 129 F HN 0.073 nan 8.300 nan 0.000 0.492 130 R N 0.006 120.545 120.500 0.065 0.000 2.362 130 R HA 0.256 4.569 4.340 -0.045 0.000 0.227 130 R C 0.507 176.784 176.300 -0.038 0.000 0.905 130 R CA -0.007 56.094 56.100 0.001 0.000 1.067 130 R CB -0.508 29.787 30.300 -0.008 0.000 1.078 130 R HN 0.311 nan 8.270 nan 0.000 0.516 131 L N 0.650 121.837 121.223 -0.060 0.000 3.660 131 L HA -0.283 4.030 4.340 -0.045 0.000 0.440 131 L C 1.217 178.122 176.870 0.058 0.000 1.262 131 L CA 0.455 55.284 54.840 -0.017 0.000 0.837 131 L CB -1.606 40.417 42.059 -0.061 0.000 1.689 131 L HN 0.148 nan 8.230 nan 0.000 0.890 132 A N -0.870 121.950 122.820 0.001 0.000 2.016 132 A HA -0.080 4.213 4.320 -0.045 0.000 0.217 132 A C 2.248 179.846 177.584 0.023 0.000 1.162 132 A CA 1.645 53.675 52.037 -0.013 0.000 0.662 132 A CB -0.038 18.922 19.000 -0.066 0.000 0.812 132 A HN 0.559 nan 8.150 nan 0.000 0.450 133 S N -1.497 114.232 115.700 0.048 0.000 2.353 133 S HA -0.224 4.219 4.470 -0.045 0.000 0.222 133 S C 1.924 176.613 174.600 0.149 0.000 1.035 133 S CA 1.866 60.122 58.200 0.092 0.000 1.025 133 S CB -0.527 62.731 63.200 0.097 0.000 0.902 133 S HN 0.680 nan 8.310 nan 0.000 0.440 134 Y N 1.777 122.104 120.300 0.045 0.000 2.242 134 Y HA 0.007 4.530 4.550 -0.046 0.000 0.291 134 Y C 2.786 178.690 175.900 0.008 0.000 1.137 134 Y CA 1.521 59.641 58.100 0.034 0.000 1.181 134 Y CB -1.172 37.346 38.460 0.097 0.000 0.989 134 Y HN 0.337 nan 8.280 nan 0.000 0.527 135 S N -0.080 115.600 115.700 -0.032 0.000 2.359 135 S HA -0.235 4.208 4.470 -0.045 0.000 0.224 135 S C 1.938 176.459 174.600 -0.131 0.000 1.035 135 S CA 1.856 59.960 58.200 -0.161 0.000 1.018 135 S CB -0.361 62.783 63.200 -0.093 0.000 0.876 135 S HN 0.687 nan 8.310 nan 0.000 0.448 136 E N 0.466 120.643 120.200 -0.040 0.000 2.077 136 E HA -0.130 4.193 4.350 -0.045 0.000 0.193 136 E C 2.498 179.091 176.600 -0.011 0.000 0.989 136 E CA 0.903 57.299 56.400 -0.006 0.000 0.800 136 E CB -0.180 29.544 29.700 0.039 0.000 0.746 136 E HN 0.524 nan 8.360 nan 0.000 0.452 137 R N 0.742 121.236 120.500 -0.012 0.000 2.081 137 R HA -0.111 4.202 4.340 -0.045 0.000 0.235 137 R C 2.450 178.718 176.300 -0.054 0.000 1.131 137 R CA 1.146 57.242 56.100 -0.007 0.000 0.960 137 R CB -0.460 29.863 30.300 0.038 0.000 0.856 137 R HN 0.104 nan 8.270 nan 0.000 0.436 138 A N 1.774 124.500 122.820 -0.157 0.000 1.865 138 A HA -0.147 4.146 4.320 -0.045 0.000 0.217 138 A C 2.492 180.046 177.584 -0.050 0.000 1.191 138 A CA 1.852 53.788 52.037 -0.169 0.000 0.623 138 A CB -0.784 18.011 19.000 -0.342 0.000 0.826 138 A HN 0.399 nan 8.150 nan 0.000 0.444 139 A N -0.452 122.344 122.820 -0.040 0.000 1.908 139 A HA -0.199 4.094 4.320 -0.045 0.000 0.218 139 A C 2.200 179.830 177.584 0.077 0.000 1.181 139 A CA 1.605 53.689 52.037 0.078 0.000 0.627 139 A CB -0.501 18.542 19.000 0.071 0.000 0.818 139 A HN 0.520 nan 8.150 nan 0.000 0.445 140 R N -0.362 120.161 120.500 0.039 0.000 2.316 140 R HA -0.060 4.253 4.340 -0.045 0.000 0.202 140 R C 2.075 178.394 176.300 0.032 0.000 1.029 140 R CA 1.291 57.414 56.100 0.037 0.000 1.018 140 R CB -0.476 29.842 30.300 0.031 0.000 0.888 140 R HN 0.821 nan 8.270 nan 0.000 0.471 141 T N -2.994 111.579 114.554 0.030 0.000 2.962 141 T HA -0.019 4.303 4.350 -0.045 0.000 0.270 141 T C 1.513 176.231 174.700 0.030 0.000 1.088 141 T CA 0.899 63.015 62.100 0.026 0.000 1.127 141 T CB -0.018 68.863 68.868 0.022 0.000 0.883 141 T HN 0.362 nan 8.240 nan 0.000 0.493 142 G N 1.371 110.196 108.800 0.042 0.000 2.179 142 G HA2 -0.220 3.713 3.960 -0.045 0.000 0.257 142 G HA3 -0.220 3.713 3.960 -0.045 0.000 0.257 142 G C -0.307 174.605 174.900 0.020 0.000 1.010 142 G CA 0.206 45.323 45.100 0.029 0.000 0.736 142 G HN 0.761 nan 8.290 nan 0.000 0.513 143 D N -0.411 120.012 120.400 0.039 0.000 2.440 143 D HA 0.507 5.120 4.640 -0.045 0.000 0.239 143 D C -0.529 175.800 176.300 0.050 0.000 1.084 143 D CA -2.252 51.767 54.000 0.031 0.000 0.843 143 D CB 1.513 42.331 40.800 0.031 0.000 1.097 143 D HN 0.013 nan 8.370 nan 0.000 0.531 144 P HA -0.196 nan 4.420 nan 0.000 0.217 144 P C 1.048 178.380 177.300 0.054 0.000 1.158 144 P CA 1.178 64.270 63.100 -0.014 0.000 0.887 144 P CB 0.467 32.140 31.700 -0.044 0.000 0.792 145 E N -1.204 119.023 120.200 0.046 0.000 2.072 145 E HA -0.096 4.227 4.350 -0.045 0.000 0.191 145 E C 2.013 178.659 176.600 0.076 0.000 0.985 145 E CA 1.367 57.799 56.400 0.054 0.000 0.801 145 E CB -1.176 28.545 29.700 0.034 0.000 0.750 145 E HN 0.298 nan 8.360 nan 0.000 0.452 146 T N 1.328 115.926 114.554 0.073 0.000 2.674 146 T HA -0.134 4.189 4.350 -0.045 0.000 0.265 146 T C 1.691 176.436 174.700 0.076 0.000 1.039 146 T CA 1.124 63.256 62.100 0.053 0.000 1.150 146 T CB -0.620 68.265 68.868 0.027 0.000 0.864 146 T HN 0.176 nan 8.240 nan 0.000 0.427 147 F N 2.702 122.630 119.950 -0.038 0.000 2.085 147 F HA -0.286 4.215 4.527 -0.044 0.000 0.299 147 F C 2.165 177.961 175.800 -0.006 0.000 1.096 147 F CA 1.485 59.466 58.000 -0.032 0.000 1.227 147 F CB -0.205 38.774 39.000 -0.035 0.000 0.983 147 F HN 0.074 nan 8.300 nan 0.000 0.482 148 N N 0.192 119.073 118.700 0.302 0.000 2.135 148 N HA -0.151 4.562 4.740 -0.045 0.000 0.186 148 N C 2.004 177.583 175.510 0.115 0.000 1.027 148 N CA 1.294 54.464 53.050 0.200 0.000 0.849 148 N CB -0.636 37.940 38.487 0.147 0.000 1.002 148 N HN 0.357 nan 8.380 nan 0.000 0.425 149 R N 1.128 121.676 120.500 0.080 0.000 2.083 149 R HA -0.082 4.231 4.340 -0.045 0.000 0.237 149 R C 1.784 178.110 176.300 0.044 0.000 1.137 149 R CA 1.368 57.504 56.100 0.060 0.000 0.951 149 R CB -0.295 30.035 30.300 0.051 0.000 0.851 149 R HN -0.025 nan 8.270 nan 0.000 0.434 150 V N 1.009 120.914 119.914 -0.015 0.000 2.307 150 V HA -0.260 3.833 4.120 -0.045 0.000 0.245 150 V C 2.550 178.605 176.094 -0.065 0.000 1.045 150 V CA 2.121 64.367 62.300 -0.091 0.000 1.024 150 V CB -1.014 30.616 31.823 -0.323 0.000 0.651 150 V HN 0.545 nan 8.190 nan 0.000 0.449 151 H N -0.009 118.943 119.070 -0.196 0.000 2.394 151 H HA -0.181 4.349 4.556 -0.045 0.000 0.297 151 H C 2.098 177.384 175.328 -0.070 0.000 1.113 151 H CA 2.090 58.031 56.048 -0.178 0.000 1.277 151 H CB 0.066 29.709 29.762 -0.197 0.000 1.370 151 H HN 0.365 nan 8.280 nan 0.000 0.506 152 L N 0.014 121.273 121.223 0.060 0.000 2.202 152 L HA -0.038 4.275 4.340 -0.045 0.000 0.205 152 L C 2.783 179.652 176.870 -0.002 0.000 1.083 152 L CA 0.752 55.609 54.840 0.028 0.000 0.790 152 L CB -0.344 41.766 42.059 0.086 0.000 0.942 152 L HN 0.255 nan 8.230 nan 0.000 0.452 153 E N 1.045 121.266 120.200 0.036 0.000 2.058 153 E HA -0.247 4.076 4.350 -0.045 0.000 0.194 153 E C 2.310 178.951 176.600 0.067 0.000 0.997 153 E CA 1.389 57.834 56.400 0.076 0.000 0.801 153 E CB -0.028 29.765 29.700 0.156 0.000 0.746 153 E HN 0.417 nan 8.360 nan 0.000 0.450 154 I N 0.679 121.285 120.570 0.061 0.000 2.248 154 I HA -0.233 3.910 4.170 -0.045 0.000 0.248 154 I C 2.435 178.510 176.117 -0.071 0.000 1.107 154 I CA 1.200 62.510 61.300 0.017 0.000 1.373 154 I CB -0.452 37.540 38.000 -0.013 0.000 1.055 154 I HN 0.243 nan 8.210 nan 0.000 0.418 155 G N 0.827 109.560 108.800 -0.112 0.000 2.501 155 G HA2 -0.208 3.725 3.960 -0.045 0.000 0.220 155 G HA3 -0.208 3.725 3.960 -0.045 0.000 0.220 155 G C 1.575 176.416 174.900 -0.098 0.000 1.114 155 G CA 0.470 45.493 45.100 -0.127 0.000 0.757 155 G HN 0.256 nan 8.290 nan 0.000 0.559 156 K N 0.561 120.924 120.400 -0.062 0.000 2.432 156 K HA 0.135 4.428 4.320 -0.045 0.000 0.196 156 K C 1.565 178.124 176.600 -0.068 0.000 1.038 156 K CA 0.602 56.858 56.287 -0.050 0.000 0.986 156 K CB 0.359 32.850 32.500 -0.016 0.000 0.782 156 K HN 0.292 nan 8.250 nan 0.000 0.485 157 S N -0.463 115.183 115.700 -0.091 0.000 2.651 157 S HA 0.234 4.677 4.470 -0.045 0.000 0.259 157 S C 0.451 174.983 174.600 -0.113 0.000 1.073 157 S CA -0.335 57.810 58.200 -0.091 0.000 1.090 157 S CB 0.782 63.917 63.200 -0.109 0.000 1.042 157 S HN 0.301 nan 8.310 nan 0.000 0.581 158 A N 1.587 124.318 122.820 -0.149 0.000 2.371 158 A HA 0.675 4.968 4.320 -0.045 0.000 0.257 158 A C -0.545 176.936 177.584 -0.172 0.000 1.089 158 A CA 0.261 52.233 52.037 -0.108 0.000 0.794 158 A CB 0.132 19.073 19.000 -0.098 0.000 1.029 158 A HN 0.518 nan 8.150 nan 0.000 0.488 159 H N 0.446 119.529 119.070 0.021 0.000 2.851 159 H HA 0.307 4.836 4.556 -0.043 0.000 0.372 159 H C -0.551 174.760 175.328 -0.028 0.000 1.158 159 H CA -0.797 55.261 56.048 0.017 0.000 1.159 159 H CB 1.253 31.008 29.762 -0.013 0.000 1.757 159 H HN 0.699 nan 8.280 nan 0.000 0.546 160 N N 3.459 122.199 118.700 0.067 0.000 2.483 160 N HA -0.012 4.701 4.740 -0.045 0.000 0.264 160 N C -1.763 173.544 175.510 -0.340 0.000 1.197 160 N CA -1.125 51.880 53.050 -0.074 0.000 0.927 160 N CB 1.041 39.523 38.487 -0.008 0.000 1.065 160 N HN 0.484 nan 8.380 nan 0.000 0.461 161 P HA -0.165 nan 4.420 nan 0.000 0.217 161 P C 0.369 177.459 177.300 -0.349 0.000 1.148 161 P CA 0.965 63.434 63.100 -1.052 0.000 0.834 161 P CB 0.240 31.465 31.700 -0.793 0.000 0.783 162 R N 0.027 120.436 120.500 -0.151 0.000 2.523 162 R HA 0.059 4.372 4.340 -0.045 0.000 0.281 162 R C 1.263 177.581 176.300 0.030 0.000 0.969 162 R CA 1.166 57.242 56.100 -0.041 0.000 1.093 162 R CB -0.780 29.504 30.300 -0.025 0.000 0.917 162 R HN 0.349 nan 8.270 nan 0.000 0.408 163 G N 2.533 111.316 108.800 -0.028 0.000 2.257 163 G HA2 -0.343 3.590 3.960 -0.045 0.000 0.267 163 G HA3 -0.343 3.590 3.960 -0.045 0.000 0.267 163 G C -0.120 174.687 174.900 -0.154 0.000 0.984 163 G CA 0.900 45.949 45.100 -0.085 0.000 0.626 163 G HN 0.810 nan 8.290 nan 0.000 0.540 164 H N -0.576 118.449 119.070 -0.076 0.000 2.607 164 H HA 0.531 5.057 4.556 -0.049 0.000 0.367 164 H C 0.429 175.757 175.328 -0.000 0.000 1.181 164 H CA 0.148 56.181 56.048 -0.024 0.000 1.402 164 H CB 1.309 31.079 29.762 0.014 0.000 1.474 164 H HN 0.174 nan 8.280 nan 0.000 0.596 165 V N 3.206 123.216 119.914 0.159 0.000 2.407 165 V HA 0.095 4.187 4.120 -0.045 0.000 0.278 165 V C -0.287 175.890 176.094 0.139 0.000 1.037 165 V CA -0.728 61.633 62.300 0.100 0.000 0.900 165 V CB 1.105 32.963 31.823 0.059 0.000 0.983 165 V HN 0.406 nan 8.190 nan 0.000 0.459 166 L N 5.058 126.347 121.223 0.110 0.000 2.264 166 L HA 0.755 5.068 4.340 -0.045 0.000 0.289 166 L C 0.655 177.589 176.870 0.107 0.000 1.044 166 L CA 0.346 55.258 54.840 0.119 0.000 0.807 166 L CB 0.955 43.067 42.059 0.089 0.000 1.192 166 L HN 0.693 nan 8.230 nan 0.000 0.425 167 G N 4.909 113.779 108.800 0.117 0.000 2.404 167 G HA2 0.576 4.508 3.960 -0.045 0.000 0.316 167 G HA3 0.576 4.508 3.960 -0.045 0.000 0.316 167 G C -0.422 174.564 174.900 0.145 0.000 1.074 167 G CA -0.167 45.010 45.100 0.128 0.000 0.989 167 G HN 0.978 nan 8.290 nan 0.000 0.430 168 A N 2.931 125.848 122.820 0.162 0.000 2.347 168 A HA 0.504 4.797 4.320 -0.045 0.000 0.287 168 A C 0.225 177.926 177.584 0.196 0.000 1.199 168 A CA -0.348 51.781 52.037 0.154 0.000 0.851 168 A CB 0.714 19.795 19.000 0.134 0.000 1.118 168 A HN 0.657 nan 8.150 nan 0.000 0.525 169 V N 3.356 123.361 119.914 0.152 0.000 2.338 169 V HA 0.553 4.646 4.120 -0.045 0.000 0.255 169 V C 0.886 177.056 176.094 0.127 0.000 1.082 169 V CA 1.093 63.495 62.300 0.169 0.000 0.951 169 V CB -0.464 31.393 31.823 0.058 0.000 1.102 169 V HN 1.751 nan 8.190 nan 0.000 0.489 170 G N 4.442 113.329 108.800 0.144 0.000 2.907 170 G HA2 -0.003 3.930 3.960 -0.045 0.000 0.686 170 G HA3 -0.003 3.930 3.960 -0.045 0.000 0.686 170 G C -0.909 174.018 174.900 0.045 0.000 1.115 170 G CA -0.461 44.680 45.100 0.068 0.000 0.760 170 G HN 0.872 nan 8.290 nan 0.000 0.620 171 L N 2.818 124.037 121.223 -0.007 0.000 3.193 171 L HA 0.605 4.918 4.340 -0.045 0.000 0.305 171 L C 1.345 178.157 176.870 -0.096 0.000 1.299 171 L CA 0.788 55.564 54.840 -0.107 0.000 0.904 171 L CB 0.256 42.106 42.059 -0.349 0.000 1.331 171 L HN 1.235 nan 8.230 nan 0.000 0.588 172 G N -0.796 107.977 108.800 -0.045 0.000 2.583 172 G HA2 0.335 4.267 3.960 -0.045 0.000 0.275 172 G HA3 0.335 4.267 3.960 -0.045 0.000 0.275 172 G C 1.091 175.973 174.900 -0.031 0.000 1.342 172 G CA 0.127 45.209 45.100 -0.031 0.000 1.030 172 G HN 0.439 nan 8.290 nan 0.000 0.520 173 A N -0.729 122.082 122.820 -0.015 0.000 1.892 173 A HA -0.113 4.179 4.320 -0.045 0.000 0.218 173 A C 2.396 179.976 177.584 -0.007 0.000 1.188 173 A CA 1.803 53.834 52.037 -0.010 0.000 0.631 173 A CB -0.491 18.510 19.000 0.002 0.000 0.822 173 A HN 0.535 nan 8.150 nan 0.000 0.447 174 I N -1.312 119.260 120.570 0.003 0.000 2.353 174 I HA -0.213 3.930 4.170 -0.045 0.000 0.248 174 I C 2.680 178.796 176.117 -0.001 0.000 1.119 174 I CA 1.587 62.891 61.300 0.006 0.000 1.417 174 I CB -0.246 37.765 38.000 0.019 0.000 1.078 174 I HN 0.415 nan 8.210 nan 0.000 0.421 175 Q N 1.319 121.114 119.800 -0.008 0.000 2.297 175 Q HA -0.132 4.181 4.340 -0.045 0.000 0.204 175 Q C 1.995 177.974 176.000 -0.034 0.000 0.962 175 Q CA 1.276 57.070 55.803 -0.014 0.000 0.879 175 Q CB 0.118 28.849 28.738 -0.012 0.000 0.947 175 Q HN 0.324 nan 8.270 nan 0.000 0.462 176 K N -0.159 120.215 120.400 -0.043 0.000 2.148 176 K HA -0.109 4.184 4.320 -0.045 0.000 0.204 176 K C 1.739 178.324 176.600 -0.026 0.000 1.050 176 K CA 0.981 57.236 56.287 -0.052 0.000 0.942 176 K CB 0.149 32.616 32.500 -0.055 0.000 0.724 176 K HN 0.211 nan 8.250 nan 0.000 0.446 177 E N 1.095 121.286 120.200 -0.014 0.000 2.051 177 E HA -0.046 4.277 4.350 -0.045 0.000 0.189 177 E C 2.121 178.721 176.600 0.001 0.000 0.979 177 E CA 0.592 56.991 56.400 -0.003 0.000 0.803 177 E CB -0.165 29.533 29.700 -0.003 0.000 0.761 177 E HN 0.246 nan 8.360 nan 0.000 0.451 178 I N 1.433 122.004 120.570 0.001 0.000 2.113 178 I HA -0.356 3.787 4.170 -0.045 0.000 0.242 178 I C 2.515 178.632 176.117 -0.001 0.000 1.064 178 I CA 1.555 62.859 61.300 0.008 0.000 1.320 178 I CB -0.447 37.561 38.000 0.014 0.000 1.028 178 I HN 0.023 nan 8.210 nan 0.000 0.406 179 A N 0.586 123.397 122.820 -0.015 0.000 1.883 179 A HA -0.283 4.010 4.320 -0.045 0.000 0.217 179 A C 2.461 180.014 177.584 -0.050 0.000 1.186 179 A CA 2.142 54.157 52.037 -0.036 0.000 0.624 179 A CB -0.751 18.215 19.000 -0.057 0.000 0.822 179 A HN 0.443 nan 8.150 nan 0.000 0.444 180 R N -0.192 120.297 120.500 -0.018 0.000 2.115 180 R HA -0.103 4.210 4.340 -0.045 0.000 0.230 180 R C 1.870 178.198 176.300 0.046 0.000 1.111 180 R CA 1.684 57.802 56.100 0.030 0.000 0.976 180 R CB -0.180 30.172 30.300 0.087 0.000 0.870 180 R HN 0.550 nan 8.270 nan 0.000 0.445 181 K N -0.204 120.210 120.400 0.022 0.000 2.076 181 K HA 0.060 4.353 4.320 -0.045 0.000 0.204 181 K C 2.099 178.699 176.600 -0.001 0.000 1.051 181 K CA 1.022 57.324 56.287 0.025 0.000 0.949 181 K CB 0.002 32.514 32.500 0.020 0.000 0.726 181 K HN 0.152 nan 8.250 nan 0.000 0.443 182 A N 1.164 123.972 122.820 -0.021 0.000 1.873 182 A HA -0.095 4.198 4.320 -0.045 0.000 0.215 182 A C 2.368 179.906 177.584 -0.077 0.000 1.186 182 A CA 1.274 53.288 52.037 -0.040 0.000 0.616 182 A CB -0.659 18.327 19.000 -0.023 0.000 0.823 182 A HN 0.031 nan 8.150 nan 0.000 0.442 183 V N -0.275 119.559 119.914 -0.132 0.000 2.216 183 V HA -0.281 3.812 4.120 -0.045 0.000 0.243 183 V C 2.336 178.293 176.094 -0.230 0.000 1.044 183 V CA 2.469 64.626 62.300 -0.239 0.000 0.995 183 V CB -1.284 30.295 31.823 -0.407 0.000 0.633 183 V HN 0.750 nan 8.190 nan 0.000 0.446 184 H N -0.229 118.833 119.070 -0.014 0.000 2.436 184 H HA 0.103 4.635 4.556 -0.039 0.000 0.294 184 H C 2.244 177.562 175.328 -0.016 0.000 1.048 184 H CA 1.026 57.065 56.048 -0.014 0.000 1.353 184 H CB -0.283 29.471 29.762 -0.013 0.000 1.414 184 H HN 0.472 nan 8.280 nan 0.000 0.536 185 G N 0.292 109.141 108.800 0.081 0.000 2.439 185 G HA2 -0.090 3.843 3.960 -0.045 0.000 0.212 185 G HA3 -0.090 3.843 3.960 -0.045 0.000 0.212 185 G C 1.369 176.274 174.900 0.007 0.000 1.199 185 G CA 0.261 45.385 45.100 0.040 0.000 0.807 185 G HN 0.227 nan 8.290 nan 0.000 0.537 186 L N 0.275 121.487 121.223 -0.019 0.000 2.529 186 L HA 0.260 4.572 4.340 -0.045 0.000 0.223 186 L C 1.876 178.710 176.870 -0.060 0.000 1.113 186 L CA 0.544 55.354 54.840 -0.049 0.000 0.861 186 L CB 0.040 42.053 42.059 -0.077 0.000 1.012 186 L HN 0.438 nan 8.230 nan 0.000 0.461 187 G N 0.809 109.580 108.800 -0.049 0.000 2.149 187 G HA2 -0.271 3.661 3.960 -0.045 0.000 0.235 187 G HA3 -0.271 3.661 3.960 -0.045 0.000 0.235 187 G C 0.186 175.049 174.900 -0.062 0.000 1.018 187 G CA 0.019 45.090 45.100 -0.048 0.000 0.728 187 G HN 0.206 nan 8.290 nan 0.000 0.508 188 M N -0.645 118.910 119.600 -0.076 0.000 2.283 188 M HA 0.476 4.929 4.480 -0.045 0.000 0.314 188 M C 0.816 177.086 176.300 -0.049 0.000 1.153 188 M CA -0.026 55.239 55.300 -0.058 0.000 1.084 188 M CB 0.882 33.450 32.600 -0.054 0.000 1.468 188 M HN 0.090 nan 8.290 nan 0.000 0.474 189 K N 0.936 121.323 120.400 -0.023 0.000 2.095 189 K HA 0.618 4.910 4.320 -0.045 0.000 0.252 189 K C -1.344 175.259 176.600 0.006 0.000 0.977 189 K CA -0.731 55.545 56.287 -0.018 0.000 0.900 189 K CB 1.468 33.960 32.500 -0.013 0.000 1.060 189 K HN 0.360 nan 8.250 nan 0.000 0.449 190 L N 2.591 123.822 121.223 0.012 0.000 2.333 190 L HA 0.472 4.785 4.340 -0.045 0.000 0.280 190 L C -1.210 175.720 176.870 0.099 0.000 1.004 190 L CA -0.668 54.203 54.840 0.051 0.000 0.820 190 L CB 1.710 43.787 42.059 0.029 0.000 1.247 190 L HN 0.467 nan 8.230 nan 0.000 0.416 191 V N 3.868 123.855 119.914 0.121 0.000 2.680 191 V HA 0.753 4.846 4.120 -0.045 0.000 0.309 191 V C -1.441 174.783 176.094 0.217 0.000 1.052 191 V CA -0.428 61.956 62.300 0.140 0.000 0.908 191 V CB 1.589 33.448 31.823 0.059 0.000 1.001 191 V HN 0.835 nan 8.190 nan 0.000 0.431 192 Y N 3.364 123.692 120.300 0.048 0.000 2.553 192 Y HA 0.808 5.357 4.550 -0.001 0.000 0.347 192 Y C -1.479 174.483 175.900 0.102 0.000 1.019 192 Y CA -1.541 56.597 58.100 0.063 0.000 1.032 192 Y CB 1.786 40.258 38.460 0.020 0.000 1.284 192 Y HN 0.886 nan 8.280 nan 0.000 0.466 193 Y N 2.759 123.069 120.300 0.017 0.000 2.377 193 Y HA 0.703 5.230 4.550 -0.038 0.000 0.339 193 Y C -1.525 174.440 175.900 0.109 0.000 1.011 193 Y CA -0.614 57.452 58.100 -0.056 0.000 1.093 193 Y CB 1.654 40.107 38.460 -0.012 0.000 1.201 193 Y HN 0.917 nan 8.280 nan 0.000 0.455 194 D N 2.953 122.757 120.400 -0.993 0.000 2.654 194 D HA 0.132 4.745 4.640 -0.045 0.000 0.231 194 D C 0.435 176.341 176.300 -0.657 0.000 1.239 194 D CA -0.120 53.462 54.000 -0.696 0.000 0.790 194 D CB 1.952 42.714 40.800 -0.063 0.000 1.480 194 D HN 0.504 nan 8.370 nan 0.000 0.442 195 V N 0.326 120.016 119.914 -0.374 0.000 2.660 195 V HA 0.271 4.364 4.120 -0.045 0.000 0.257 195 V C 0.689 176.718 176.094 -0.108 0.000 1.088 195 V CA 1.859 64.056 62.300 -0.172 0.000 1.106 195 V CB -1.120 30.672 31.823 -0.052 0.000 0.686 195 V HN 0.630 nan 8.190 nan 0.000 0.481 196 A N 0.345 123.113 122.820 -0.086 0.000 2.556 196 A HA 0.866 5.159 4.320 -0.045 0.000 0.294 196 A C -3.135 174.464 177.584 0.024 0.000 1.091 196 A CA -1.547 50.474 52.037 -0.028 0.000 0.704 196 A CB 1.491 20.482 19.000 -0.015 0.000 1.300 196 A HN 0.259 nan 8.150 nan 0.000 0.406 197 P HA 0.532 nan 4.420 nan 0.000 0.292 197 P C -0.066 177.282 177.300 0.079 0.000 1.283 197 P CA -0.067 63.103 63.100 0.118 0.000 0.835 197 P CB 1.516 33.264 31.700 0.080 0.000 1.017 198 A N 3.339 126.202 122.820 0.072 0.000 2.507 198 A HA 0.147 4.440 4.320 -0.045 0.000 0.235 198 A C 0.661 178.249 177.584 0.007 0.000 1.070 198 A CA -0.147 51.870 52.037 -0.033 0.000 0.768 198 A CB -0.396 18.503 19.000 -0.167 0.000 1.011 198 A HN 0.702 nan 8.150 nan 0.000 0.502 199 D N 1.051 121.445 120.400 -0.011 0.000 2.361 199 D HA 0.260 4.873 4.640 -0.045 0.000 0.239 199 D C 1.293 177.597 176.300 0.007 0.000 1.200 199 D CA 0.250 54.252 54.000 0.002 0.000 0.915 199 D CB 0.671 41.469 40.800 -0.003 0.000 1.170 199 D HN 0.573 nan 8.370 nan 0.000 0.444 200 A N 1.304 124.131 122.820 0.013 0.000 1.944 200 A HA -0.339 3.954 4.320 -0.045 0.000 0.222 200 A C 2.038 179.629 177.584 0.011 0.000 1.237 200 A CA 2.247 54.293 52.037 0.015 0.000 0.668 200 A CB -0.841 nan 19.000 nan 0.000 0.830 200 A HN 0.790 nan 8.150 nan 0.000 0.471 201 E N -1.529 118.674 120.200 0.004 0.000 2.047 201 E HA -0.121 4.202 4.350 -0.045 0.000 0.191 201 E C 2.246 178.846 176.600 0.001 0.000 0.987 201 E CA 1.600 58.002 56.400 0.003 0.000 0.799 201 E CB -0.212 29.487 29.700 -0.001 0.000 0.752 201 E HN 0.710 nan 8.360 nan 0.000 0.449 202 T N 1.047 115.593 114.554 -0.014 0.000 2.746 202 T HA -0.156 4.167 4.350 -0.045 0.000 0.267 202 T C 1.671 176.350 174.700 -0.034 0.000 1.039 202 T CA 1.241 63.321 62.100 -0.033 0.000 1.142 202 T CB -0.216 68.609 68.868 -0.073 0.000 0.866 202 T HN 0.218 nan 8.240 nan 0.000 0.444 203 E N 0.644 120.832 120.200 -0.020 0.000 2.047 203 E HA -0.107 4.216 4.350 -0.045 0.000 0.191 203 E C 2.323 178.938 176.600 0.025 0.000 0.987 203 E CA 0.727 57.134 56.400 0.012 0.000 0.799 203 E CB -0.077 29.659 29.700 0.059 0.000 0.752 203 E HN 0.224 nan 8.360 nan 0.000 0.449 204 K N 0.869 121.284 120.400 0.025 0.000 2.365 204 K HA -0.022 4.271 4.320 -0.045 0.000 0.199 204 K C 1.669 178.294 176.600 0.041 0.000 1.045 204 K CA 0.887 57.192 56.287 0.030 0.000 0.962 204 K CB 0.156 32.670 32.500 0.024 0.000 0.759 204 K HN 0.067 nan 8.250 nan 0.000 0.469 205 A N 0.716 123.562 122.820 0.043 0.000 1.943 205 A HA 0.082 4.374 4.320 -0.045 0.000 0.213 205 A C 1.940 179.610 177.584 0.144 0.000 1.181 205 A CA 0.452 52.539 52.037 0.084 0.000 0.653 205 A CB -0.060 18.978 19.000 0.064 0.000 0.833 205 A HN 0.275 nan 8.150 nan 0.000 0.451 206 L N -1.333 119.920 121.223 0.049 0.000 2.585 206 L HA 0.306 4.619 4.340 -0.045 0.000 0.226 206 L C 1.380 178.217 176.870 -0.055 0.000 1.113 206 L CA 0.399 55.213 54.840 -0.043 0.000 0.876 206 L CB -0.190 41.827 42.059 -0.071 0.000 1.072 206 L HN 0.465 nan 8.230 nan 0.000 0.468 207 G N 1.478 110.278 108.800 0.001 0.000 2.272 207 G HA2 -0.234 3.699 3.960 -0.045 0.000 0.280 207 G HA3 -0.234 3.699 3.960 -0.045 0.000 0.280 207 G C 0.294 175.213 174.900 0.031 0.000 1.067 207 G CA 0.153 45.260 45.100 0.011 0.000 0.902 207 G HN 0.514 nan 8.290 nan 0.000 0.500 208 A N -0.170 122.681 122.820 0.052 0.000 2.409 208 A HA 0.645 4.937 4.320 -0.045 0.000 0.262 208 A C 0.515 178.219 177.584 0.199 0.000 1.113 208 A CA 0.321 52.437 52.037 0.132 0.000 0.790 208 A CB 0.599 19.637 19.000 0.062 0.000 1.046 208 A HN 0.703 nan 8.150 nan 0.000 0.496 209 E N 2.819 123.142 120.200 0.205 0.000 2.145 209 E HA 0.292 4.615 4.350 -0.045 0.000 0.262 209 E C -0.286 176.310 176.600 -0.006 0.000 0.883 209 E CA -0.615 55.847 56.400 0.104 0.000 0.748 209 E CB 0.760 30.487 29.700 0.045 0.000 1.140 209 E HN 0.710 nan 8.360 nan 0.000 0.417 210 R N 3.057 123.461 120.500 -0.159 0.000 2.539 210 R HA 0.338 4.651 4.340 -0.045 0.000 0.275 210 R C -0.263 175.862 176.300 -0.292 0.000 1.077 210 R CA -0.307 55.437 56.100 -0.592 0.000 1.097 210 R CB 0.955 30.901 30.300 -0.590 0.000 1.018 210 R HN 0.418 nan 8.270 nan 0.000 0.483 211 V N -0.151 119.603 119.914 -0.268 0.000 3.074 211 V HA 0.368 4.461 4.120 -0.045 0.000 0.314 211 V C -0.118 175.974 176.094 -0.003 0.000 1.117 211 V CA -0.769 61.475 62.300 -0.094 0.000 1.014 211 V CB 2.242 34.036 31.823 -0.049 0.000 1.057 211 V HN 0.742 nan 8.190 nan 0.000 0.438 212 D N 1.187 121.602 120.400 0.026 0.000 2.183 212 D HA 0.082 4.695 4.640 -0.045 0.000 0.205 212 D C 1.165 177.535 176.300 0.117 0.000 0.962 212 D CA 1.622 55.676 54.000 0.091 0.000 0.849 212 D CB 0.349 41.169 40.800 0.034 0.000 0.978 212 D HN 0.836 nan 8.370 nan 0.000 0.488 213 S N -0.838 114.841 115.700 -0.034 0.000 2.677 213 S HA 0.427 4.870 4.470 -0.045 0.000 0.304 213 S C 1.117 175.526 174.600 -0.318 0.000 1.108 213 S CA -0.809 57.256 58.200 -0.224 0.000 0.944 213 S CB 1.718 64.832 63.200 -0.143 0.000 1.127 213 S HN -0.043 nan 8.310 nan 0.000 0.511 214 L N 0.858 121.825 121.223 -0.426 0.000 2.056 214 L HA -0.050 4.263 4.340 -0.045 0.000 0.207 214 L C 2.990 179.788 176.870 -0.121 0.000 1.078 214 L CA 1.741 56.461 54.840 -0.200 0.000 0.749 214 L CB -0.547 41.455 42.059 -0.095 0.000 0.901 214 L HN 0.925 nan 8.230 nan 0.000 0.433 215 E N 1.013 121.116 120.200 -0.161 0.000 2.130 215 E HA -0.285 4.038 4.350 -0.045 0.000 0.196 215 E C 1.779 178.261 176.600 -0.197 0.000 0.998 215 E CA 1.749 58.022 56.400 -0.213 0.000 0.806 215 E CB 0.069 29.680 29.700 -0.148 0.000 0.738 215 E HN 0.570 nan 8.360 nan 0.000 0.459 216 E N 0.287 120.405 120.200 -0.137 0.000 2.072 216 E HA -0.125 4.197 4.350 -0.045 0.000 0.190 216 E C 2.208 178.751 176.600 -0.095 0.000 0.982 216 E CA 0.953 57.292 56.400 -0.101 0.000 0.803 216 E CB -0.113 29.547 29.700 -0.066 0.000 0.755 216 E HN 0.210 nan 8.360 nan 0.000 0.453 217 L N 0.657 121.836 121.223 -0.073 0.000 1.994 217 L HA -0.156 4.157 4.340 -0.045 0.000 0.208 217 L C 2.253 179.068 176.870 -0.092 0.000 1.071 217 L CA 1.853 56.681 54.840 -0.019 0.000 0.745 217 L CB -0.434 41.680 42.059 0.092 0.000 0.892 217 L HN 0.096 nan 8.230 nan 0.000 0.431 218 A N 0.002 122.646 122.820 -0.293 0.000 1.884 218 A HA -0.341 3.952 4.320 -0.045 0.000 0.219 218 A C 2.513 179.920 177.584 -0.296 0.000 1.197 218 A CA 2.320 54.023 52.037 -0.555 0.000 0.637 218 A CB -0.867 17.394 19.000 -1.231 0.000 0.827 218 A HN 0.571 nan 8.150 nan 0.000 0.450 219 R N -1.147 119.213 120.500 -0.233 0.000 2.120 219 R HA -0.103 4.210 4.340 -0.045 0.000 0.234 219 R C 1.875 178.119 176.300 -0.093 0.000 1.123 219 R CA 1.196 57.207 56.100 -0.148 0.000 0.975 219 R CB -0.111 30.116 30.300 -0.122 0.000 0.866 219 R HN 0.330 nan 8.270 nan 0.000 0.446 220 R N 0.002 120.458 120.500 -0.073 0.000 2.276 220 R HA 0.169 4.482 4.340 -0.045 0.000 0.196 220 R C 0.188 176.481 176.300 -0.011 0.000 0.961 220 R CA 0.218 56.297 56.100 -0.036 0.000 1.024 220 R CB 0.349 30.636 30.300 -0.023 0.000 0.940 220 R HN 0.037 nan 8.270 nan 0.000 0.480 221 S N 0.837 116.529 115.700 -0.013 0.000 2.554 221 S HA 0.162 4.605 4.470 -0.045 0.000 0.278 221 S C 0.412 175.035 174.600 0.039 0.000 1.242 221 S CA -0.577 57.641 58.200 0.029 0.000 1.051 221 S CB 1.748 64.971 63.200 0.040 0.000 0.986 221 S HN 0.099 nan 8.310 nan 0.000 0.502 222 D N 0.258 120.713 120.400 0.092 0.000 2.379 222 D HA 0.130 4.743 4.640 -0.045 0.000 0.218 222 D C 0.187 176.503 176.300 0.027 0.000 1.006 222 D CA 0.523 54.584 54.000 0.101 0.000 0.893 222 D CB 0.590 41.561 40.800 0.286 0.000 1.019 222 D HN 0.428 nan 8.370 nan 0.000 0.503 223 C N 1.263 120.629 119.300 0.110 0.000 2.609 223 C HA 0.548 4.981 4.460 -0.045 0.000 0.313 223 C C -0.759 174.292 174.990 0.103 0.000 1.175 223 C CA -0.521 58.527 59.018 0.050 0.000 1.434 223 C CB 0.861 28.655 27.740 0.090 0.000 2.005 223 C HN -0.120 nan 8.230 nan 0.000 0.471 224 V N 4.873 124.845 119.914 0.097 0.000 2.427 224 V HA 0.539 4.632 4.120 -0.045 0.000 0.286 224 V C 0.392 176.537 176.094 0.085 0.000 1.034 224 V CA 0.061 62.437 62.300 0.126 0.000 0.893 224 V CB 1.775 33.722 31.823 0.206 0.000 0.982 224 V HN 0.916 nan 8.190 nan 0.000 0.452 225 S N 4.790 120.537 115.700 0.079 0.000 2.448 225 S HA 0.482 4.924 4.470 -0.045 0.000 0.320 225 S C -0.589 174.026 174.600 0.026 0.000 1.071 225 S CA -0.550 57.679 58.200 0.048 0.000 1.113 225 S CB 0.862 64.094 63.200 0.053 0.000 0.972 225 S HN 0.472 nan 8.310 nan 0.000 0.465 226 V N 5.187 125.093 119.914 -0.014 0.000 2.408 226 V HA 0.449 4.542 4.120 -0.045 0.000 0.267 226 V C 0.546 176.624 176.094 -0.027 0.000 1.047 226 V CA -0.222 62.052 62.300 -0.044 0.000 0.937 226 V CB 0.993 32.752 31.823 -0.106 0.000 0.999 226 V HN 0.854 nan 8.190 nan 0.000 0.472 227 S N 4.962 120.659 115.700 -0.005 0.000 2.293 227 S HA 0.524 4.967 4.470 -0.045 0.000 0.154 227 S C -0.743 173.864 174.600 0.012 0.000 1.602 227 S CA -0.494 57.707 58.200 0.002 0.000 1.260 227 S CB 0.492 63.698 63.200 0.010 0.000 1.270 227 S HN 0.759 nan 8.310 nan 0.000 0.416 228 V N 1.490 121.409 119.914 0.010 0.000 2.864 228 V HA 0.837 4.930 4.120 -0.045 0.000 0.314 228 V C -2.538 173.579 176.094 0.038 0.000 1.073 228 V CA -2.453 59.863 62.300 0.027 0.000 0.956 228 V CB 1.189 33.035 31.823 0.038 0.000 1.023 228 V HN 0.498 nan 8.190 nan 0.000 0.435 229 P HA 0.148 nan 4.420 nan 0.000 0.269 229 P C -1.482 175.874 177.300 0.093 0.000 1.215 229 P CA 0.173 63.293 63.100 0.034 0.000 0.780 229 P CB 0.377 32.074 31.700 -0.005 0.000 0.898 230 Y N 3.719 123.971 120.300 -0.079 0.000 2.320 230 Y HA 0.559 5.079 4.550 -0.050 0.000 0.334 230 Y C 0.075 175.922 175.900 -0.088 0.000 1.055 230 Y CA -0.819 57.240 58.100 -0.067 0.000 1.143 230 Y CB 0.738 39.162 38.460 -0.060 0.000 1.193 230 Y HN 0.408 nan 8.280 nan 0.000 0.477 231 M N 3.062 122.393 119.600 -0.449 0.000 3.084 231 M HA 0.380 4.833 4.480 -0.045 0.000 0.273 231 M C 0.431 176.499 176.300 -0.387 0.000 1.242 231 M CA -1.161 53.844 55.300 -0.491 0.000 0.819 231 M CB 1.306 33.762 32.600 -0.239 0.000 1.625 231 M HN 0.210 nan 8.290 nan 0.000 0.493 232 K N 1.309 121.540 120.400 -0.282 0.000 2.059 232 K HA -0.131 4.162 4.320 -0.045 0.000 0.212 232 K C 1.886 178.455 176.600 -0.052 0.000 1.050 232 K CA 3.094 59.280 56.287 -0.169 0.000 0.927 232 K CB -1.173 31.241 32.500 -0.142 0.000 0.714 232 K HN 0.761 nan 8.250 nan 0.000 0.447 233 L N 0.320 121.515 121.223 -0.047 0.000 2.353 233 L HA -0.009 4.303 4.340 -0.045 0.000 0.220 233 L C 2.304 179.198 176.870 0.041 0.000 1.133 233 L CA 2.443 57.284 54.840 0.001 0.000 0.798 233 L CB -1.902 40.153 42.059 -0.006 0.000 0.922 233 L HN 0.750 nan 8.230 nan 0.000 0.445 234 T N -5.159 109.434 114.554 0.066 0.000 3.054 234 T HA 0.132 4.455 4.350 -0.045 0.000 0.255 234 T C 0.767 175.590 174.700 0.206 0.000 1.035 234 T CA 0.066 62.238 62.100 0.121 0.000 0.941 234 T CB -0.815 68.133 68.868 0.134 0.000 1.026 234 T HN 0.695 nan 8.240 nan 0.000 0.533 235 H N 2.341 121.492 119.070 0.136 0.000 3.046 235 H HA 0.017 4.546 4.556 -0.045 0.000 0.303 235 H C 0.169 175.572 175.328 0.125 0.000 1.002 235 H CA 1.013 57.156 56.048 0.159 0.000 1.460 235 H CB -0.136 29.646 29.762 0.033 0.000 1.493 235 H HN 0.589 nan 8.280 nan 0.000 0.559 236 H N 2.817 121.688 119.070 -0.332 0.000 2.820 236 H HA -0.222 4.306 4.556 -0.047 0.000 0.295 236 H C 1.514 176.761 175.328 -0.136 0.000 1.187 236 H CA 0.211 56.115 56.048 -0.239 0.000 1.144 236 H CB -0.565 29.079 29.762 -0.197 0.000 1.354 236 H HN 0.478 nan 8.280 nan 0.000 0.395 237 L N 0.464 121.672 121.223 -0.026 0.000 2.127 237 L HA -0.058 4.254 4.340 -0.045 0.000 0.211 237 L C 0.942 177.666 176.870 -0.244 0.000 1.089 237 L CA 1.668 56.453 54.840 -0.091 0.000 0.757 237 L CB 0.169 42.177 42.059 -0.085 0.000 0.899 237 L HN 0.255 nan 8.230 nan 0.000 0.434 238 I N 1.243 121.609 120.570 -0.340 0.000 2.306 238 I HA 0.302 4.444 4.170 -0.045 0.000 0.288 238 I C -0.603 175.300 176.117 -0.357 0.000 1.036 238 I CA -0.440 60.501 61.300 -0.598 0.000 1.221 238 I CB 0.014 37.570 38.000 -0.740 0.000 1.385 238 I HN 0.230 nan 8.210 nan 0.000 0.472 239 D N 3.969 124.215 120.400 -0.257 0.000 3.076 239 D HA 0.258 4.870 4.640 -0.045 0.000 0.301 239 D C 0.603 176.965 176.300 0.103 0.000 1.260 239 D CA -0.536 53.438 54.000 -0.044 0.000 1.027 239 D CB 0.737 41.522 40.800 -0.024 0.000 1.370 239 D HN 0.248 nan 8.370 nan 0.000 0.602 240 E N -0.246 120.042 120.200 0.147 0.000 2.031 240 E HA -0.156 4.167 4.350 -0.045 0.000 0.193 240 E C 2.024 178.701 176.600 0.128 0.000 0.994 240 E CA 1.439 57.951 56.400 0.186 0.000 0.800 240 E CB -0.321 29.441 29.700 0.104 0.000 0.752 240 E HN 0.482 nan 8.360 nan 0.000 0.447 241 A N 1.153 124.013 122.820 0.067 0.000 1.927 241 A HA -0.245 4.048 4.320 -0.045 0.000 0.220 241 A C 2.017 179.602 177.584 0.003 0.000 1.185 241 A CA 1.546 53.600 52.037 0.029 0.000 0.639 241 A CB -0.911 18.097 19.000 0.015 0.000 0.820 241 A HN 0.347 nan 8.150 nan 0.000 0.451 242 F N -0.831 119.014 119.950 -0.176 0.000 2.134 242 F HA -0.124 4.369 4.527 -0.058 0.000 0.299 242 F C 1.830 177.457 175.800 -0.288 0.000 1.097 242 F CA 1.758 59.578 58.000 -0.300 0.000 1.264 242 F CB -0.181 38.530 39.000 -0.481 0.000 1.001 242 F HN 0.218 nan 8.300 nan 0.000 0.479 243 F N 0.078 120.104 119.950 0.127 0.000 2.325 243 F HA 0.047 4.550 4.527 -0.040 0.000 0.299 243 F C 2.451 178.218 175.800 -0.056 0.000 1.090 243 F CA 0.799 58.820 58.000 0.035 0.000 1.392 243 F CB -1.387 37.647 39.000 0.055 0.000 1.053 243 F HN 0.022 nan 8.300 nan 0.000 0.521 244 A N -0.064 122.816 122.820 0.100 0.000 1.969 244 A HA 0.042 4.335 4.320 -0.045 0.000 0.218 244 A C 2.323 179.875 177.584 -0.054 0.000 1.169 244 A CA 1.467 53.519 52.037 0.024 0.000 0.635 244 A CB -1.040 17.969 19.000 0.016 0.000 0.810 244 A HN 0.252 nan 8.150 nan 0.000 0.445 245 A N -1.007 121.727 122.820 -0.143 0.000 2.169 245 A HA 0.349 4.641 4.320 -0.045 0.000 0.212 245 A C 1.214 178.664 177.584 -0.223 0.000 1.153 245 A CA 0.129 52.045 52.037 -0.201 0.000 0.756 245 A CB -0.373 18.460 19.000 -0.278 0.000 0.813 245 A HN 0.552 nan 8.150 nan 0.000 0.471 246 M N 0.370 119.843 119.600 -0.211 0.000 2.202 246 M HA 0.201 4.654 4.480 -0.045 0.000 0.316 246 M C -0.050 176.203 176.300 -0.078 0.000 1.138 246 M CA 0.050 55.254 55.300 -0.161 0.000 1.151 246 M CB 0.544 33.099 32.600 -0.075 0.000 1.422 246 M HN 0.073 nan 8.290 nan 0.000 0.471 247 K N 1.201 121.565 120.400 -0.061 0.000 2.237 247 K HA 0.319 4.612 4.320 -0.045 0.000 0.270 247 K C -2.446 174.137 176.600 -0.028 0.000 1.015 247 K CA -1.682 54.580 56.287 -0.041 0.000 0.949 247 K CB -0.239 32.239 32.500 -0.035 0.000 0.976 247 K HN 0.236 nan 8.250 nan 0.000 0.472 248 P HA -0.114 nan 4.420 nan 0.000 0.263 248 P C 0.538 177.820 177.300 -0.030 0.000 1.175 248 P CA 0.921 64.007 63.100 -0.023 0.000 0.761 248 P CB 0.279 31.967 31.700 -0.019 0.000 0.794 249 G N 1.720 110.498 108.800 -0.037 0.000 2.179 249 G HA2 -0.252 3.681 3.960 -0.045 0.000 0.257 249 G HA3 -0.252 3.681 3.960 -0.045 0.000 0.257 249 G C 0.442 175.291 174.900 -0.086 0.000 1.010 249 G CA 0.474 45.541 45.100 -0.055 0.000 0.736 249 G HN 0.736 nan 8.290 nan 0.000 0.513 250 S N -1.191 114.466 115.700 -0.071 0.000 2.632 250 S HA 0.855 5.298 4.470 -0.045 0.000 0.267 250 S C 0.364 174.891 174.600 -0.121 0.000 1.193 250 S CA -0.326 57.817 58.200 -0.094 0.000 1.003 250 S CB 1.442 64.618 63.200 -0.039 0.000 1.073 250 S HN 0.648 nan 8.310 nan 0.000 0.553 251 R N -0.834 119.588 120.500 -0.131 0.000 2.740 251 R HA 0.734 5.047 4.340 -0.045 0.000 0.273 251 R C -1.347 174.932 176.300 -0.036 0.000 0.998 251 R CA -0.584 55.423 56.100 -0.156 0.000 0.900 251 R CB 1.843 31.915 30.300 -0.379 0.000 1.223 251 R HN 0.694 nan 8.270 nan 0.000 0.466 252 I N 1.646 122.212 120.570 -0.007 0.000 2.752 252 I HA 0.502 4.645 4.170 -0.045 0.000 0.295 252 I C -1.376 174.748 176.117 0.012 0.000 1.219 252 I CA -1.016 60.316 61.300 0.053 0.000 1.030 252 I CB 2.283 40.385 38.000 0.170 0.000 1.259 252 I HN 0.527 nan 8.210 nan 0.000 0.423 253 V N 3.380 123.301 119.914 0.013 0.000 2.823 253 V HA 0.713 4.806 4.120 -0.045 0.000 0.312 253 V C -1.267 174.811 176.094 -0.027 0.000 1.072 253 V CA -0.507 61.789 62.300 -0.006 0.000 0.937 253 V CB 1.860 33.690 31.823 0.012 0.000 1.013 253 V HN 0.779 nan 8.190 nan 0.000 0.430 254 N N 2.027 120.691 118.700 -0.060 0.000 2.399 254 N HA 0.591 5.304 4.740 -0.045 0.000 0.284 254 N C 0.197 175.642 175.510 -0.108 0.000 1.025 254 N CA 0.238 53.230 53.050 -0.097 0.000 0.885 254 N CB 2.316 40.714 38.487 -0.147 0.000 1.339 254 N HN 1.049 nan 8.380 nan 0.000 0.487 255 T N -0.257 114.248 114.554 -0.082 0.000 3.111 255 T HA 0.447 4.770 4.350 -0.045 0.000 0.284 255 T C 0.996 175.649 174.700 -0.077 0.000 0.983 255 T CA 0.240 62.294 62.100 -0.076 0.000 0.900 255 T CB 0.352 69.211 68.868 -0.013 0.000 1.132 255 T HN 0.301 nan 8.240 nan 0.000 0.531 256 A N 2.221 124.985 122.820 -0.093 0.000 2.478 256 A HA 0.751 5.044 4.320 -0.045 0.000 0.210 256 A C 0.744 178.260 177.584 -0.115 0.000 1.728 256 A CA 0.247 52.241 52.037 -0.070 0.000 0.622 256 A CB 0.037 19.001 19.000 -0.060 0.000 1.231 256 A HN 0.364 nan 8.150 nan 0.000 0.497 257 R N -2.679 117.705 120.500 -0.194 0.000 2.651 257 R HA 0.501 4.814 4.340 -0.045 0.000 0.278 257 R C 0.979 177.045 176.300 -0.390 0.000 1.010 257 R CA 0.313 56.228 56.100 -0.307 0.000 0.896 257 R CB 1.415 31.447 30.300 -0.447 0.000 1.211 257 R HN 0.508 nan 8.270 nan 0.000 0.456 258 G N 3.371 111.961 108.800 -0.350 0.000 2.764 258 G HA2 -0.263 3.670 3.960 -0.045 0.000 0.219 258 G HA3 -0.263 3.670 3.960 -0.045 0.000 0.219 258 G C -1.116 173.577 174.900 -0.345 0.000 1.259 258 G CA 1.026 45.940 45.100 -0.310 0.000 0.793 258 G HN 0.580 nan 8.290 nan 0.000 0.633 259 P HA 0.069 nan 4.420 nan 0.000 0.234 259 P C 1.708 178.845 177.300 -0.270 0.000 1.167 259 P CA 0.120 63.026 63.100 -0.322 0.000 0.763 259 P CB -0.058 31.523 31.700 -0.198 0.000 0.835 260 V N -0.588 119.128 119.914 -0.330 0.000 2.688 260 V HA -0.155 3.938 4.120 -0.045 0.000 0.256 260 V C 1.372 177.363 176.094 -0.172 0.000 1.084 260 V CA 1.350 63.547 62.300 -0.172 0.000 1.103 260 V CB -0.688 31.043 31.823 -0.155 0.000 0.688 260 V HN 0.129 nan 8.190 nan 0.000 0.480 261 I N -0.360 120.094 120.570 -0.193 0.000 2.436 261 I HA 0.235 4.378 4.170 -0.045 0.000 0.289 261 I C 0.294 176.283 176.117 -0.213 0.000 1.010 261 I CA -0.247 60.947 61.300 -0.177 0.000 1.098 261 I CB 1.837 39.771 38.000 -0.111 0.000 1.266 261 I HN -0.042 nan 8.210 nan 0.000 0.434 262 S N 5.259 120.769 115.700 -0.317 0.000 2.466 262 S HA -0.026 4.416 4.470 -0.045 0.000 0.286 262 S C 1.105 175.574 174.600 -0.219 0.000 1.221 262 S CA 0.016 57.893 58.200 -0.540 0.000 1.091 262 S CB 0.464 63.243 63.200 -0.701 0.000 0.956 262 S HN 0.757 nan 8.310 nan 0.000 0.501 263 Q N 3.768 123.452 119.800 -0.193 0.000 2.077 263 Q HA -0.210 4.102 4.340 -0.045 0.000 0.206 263 Q C 0.888 176.857 176.000 -0.052 0.000 0.989 263 Q CA 2.400 58.150 55.803 -0.089 0.000 0.853 263 Q CB -0.167 28.544 28.738 -0.044 0.000 0.907 263 Q HN 0.802 nan 8.270 nan 0.000 0.418 264 D N 0.094 120.476 120.400 -0.030 0.000 2.117 264 D HA -0.141 4.472 4.640 -0.045 0.000 0.197 264 D C 1.734 177.999 176.300 -0.058 0.000 0.987 264 D CA 1.468 55.459 54.000 -0.016 0.000 0.829 264 D CB -0.352 40.462 40.800 0.023 0.000 0.961 264 D HN 0.454 nan 8.370 nan 0.000 0.460 265 A N 0.679 123.461 122.820 -0.064 0.000 1.858 265 A HA -0.140 4.153 4.320 -0.045 0.000 0.216 265 A C 2.155 179.585 177.584 -0.255 0.000 1.190 265 A CA 1.251 53.271 52.037 -0.029 0.000 0.617 265 A CB -0.966 18.132 19.000 0.163 0.000 0.827 265 A HN 0.254 nan 8.150 nan 0.000 0.443 266 L N 0.202 121.240 121.223 -0.309 0.000 2.010 266 L HA -0.237 4.076 4.340 -0.045 0.000 0.219 266 L C 2.298 178.919 176.870 -0.415 0.000 1.077 266 L CA 2.277 56.766 54.840 -0.585 0.000 0.773 266 L CB -0.522 41.397 42.059 -0.233 0.000 0.892 266 L HN 0.474 nan 8.230 nan 0.000 0.436 267 I N -0.603 119.837 120.570 -0.217 0.000 2.208 267 I HA -0.333 3.809 4.170 -0.045 0.000 0.245 267 I C 2.576 178.600 176.117 -0.155 0.000 1.097 267 I CA 1.312 62.526 61.300 -0.144 0.000 1.363 267 I CB -0.642 37.316 38.000 -0.071 0.000 1.051 267 I HN 0.442 nan 8.210 nan 0.000 0.413 268 A N 0.539 123.266 122.820 -0.156 0.000 1.933 268 A HA -0.139 4.154 4.320 -0.045 0.000 0.218 268 A C 2.449 179.934 177.584 -0.166 0.000 1.175 268 A CA 1.838 53.800 52.037 -0.126 0.000 0.628 268 A CB -0.666 18.285 19.000 -0.082 0.000 0.814 268 A HN 0.456 nan 8.150 nan 0.000 0.444 269 A N -0.951 121.691 122.820 -0.296 0.000 2.067 269 A HA 0.251 4.544 4.320 -0.045 0.000 0.217 269 A C 2.045 179.496 177.584 -0.223 0.000 1.156 269 A CA 0.947 52.806 52.037 -0.296 0.000 0.683 269 A CB -0.345 18.326 19.000 -0.548 0.000 0.808 269 A HN 0.442 nan 8.150 nan 0.000 0.455 270 L N -0.995 120.094 121.223 -0.223 0.000 2.095 270 L HA -0.060 4.253 4.340 -0.045 0.000 0.204 270 L C 2.475 179.282 176.870 -0.106 0.000 1.080 270 L CA 1.234 55.985 54.840 -0.149 0.000 0.759 270 L CB -0.298 41.676 42.059 -0.140 0.000 0.914 270 L HN 0.237 nan 8.230 nan 0.000 0.439 271 K N -0.061 120.278 120.400 -0.103 0.000 2.032 271 K HA -0.177 4.115 4.320 -0.045 0.000 0.209 271 K C 2.262 178.823 176.600 -0.065 0.000 1.048 271 K CA 1.790 58.032 56.287 -0.076 0.000 0.927 271 K CB -0.226 32.234 32.500 -0.068 0.000 0.712 271 K HN 0.308 nan 8.250 nan 0.000 0.441 272 S N -0.748 114.911 115.700 -0.068 0.000 2.507 272 S HA -0.024 4.419 4.470 -0.045 0.000 0.235 272 S C 1.482 176.054 174.600 -0.047 0.000 0.988 272 S CA 1.022 59.191 58.200 -0.052 0.000 0.944 272 S CB -0.058 63.113 63.200 -0.047 0.000 0.762 272 S HN 0.505 nan 8.310 nan 0.000 0.526 273 G N 1.204 109.971 108.800 -0.056 0.000 2.175 273 G HA2 -0.346 3.587 3.960 -0.045 0.000 0.244 273 G HA3 -0.346 3.587 3.960 -0.045 0.000 0.244 273 G C 0.794 175.667 174.900 -0.045 0.000 0.982 273 G CA 0.703 45.776 45.100 -0.045 0.000 0.641 273 G HN 0.646 nan 8.290 nan 0.000 0.527 274 K N 0.416 120.786 120.400 -0.049 0.000 2.026 274 K HA 0.137 4.429 4.320 -0.045 0.000 0.208 274 K C 1.191 177.770 176.600 -0.036 0.000 1.048 274 K CA 1.215 57.482 56.287 -0.033 0.000 0.929 274 K CB -0.286 32.203 32.500 -0.018 0.000 0.713 274 K HN 0.479 nan 8.250 nan 0.000 0.439 275 L N 1.832 123.015 121.223 -0.066 0.000 2.289 275 L HA 0.215 4.528 4.340 -0.045 0.000 0.285 275 L C 1.030 177.854 176.870 -0.076 0.000 1.049 275 L CA -0.572 54.227 54.840 -0.068 0.000 0.804 275 L CB 1.318 43.319 42.059 -0.097 0.000 1.195 275 L HN 0.148 nan 8.230 nan 0.000 0.428 276 L N 2.632 123.800 121.223 -0.091 0.000 2.072 276 L HA 0.027 4.340 4.340 -0.045 0.000 0.205 276 L C 0.785 177.601 176.870 -0.089 0.000 1.079 276 L CA 1.187 55.967 54.840 -0.100 0.000 0.752 276 L CB 0.187 42.153 42.059 -0.155 0.000 0.906 276 L HN 0.791 nan 8.230 nan 0.000 0.436 277 S N -1.975 113.658 115.700 -0.111 0.000 2.552 277 S HA 0.822 5.265 4.470 -0.045 0.000 0.272 277 S C -0.836 173.713 174.600 -0.086 0.000 1.150 277 S CA -0.413 57.737 58.200 -0.083 0.000 0.849 277 S CB 1.158 64.267 63.200 -0.152 0.000 1.113 277 S HN 0.467 nan 8.310 nan 0.000 0.458 278 A N 0.506 123.293 122.820 -0.055 0.000 2.515 278 A HA 0.984 5.277 4.320 -0.045 0.000 0.296 278 A C -0.070 177.494 177.584 -0.034 0.000 1.094 278 A CA -0.562 51.446 52.037 -0.047 0.000 0.718 278 A CB 1.541 20.512 19.000 -0.048 0.000 1.307 278 A HN 1.909 nan 8.150 nan 0.000 0.408 279 G N 0.684 109.465 108.800 -0.031 0.000 2.675 279 G HA2 0.570 4.503 3.960 -0.045 0.000 0.297 279 G HA3 0.570 4.503 3.960 -0.045 0.000 0.297 279 G C -1.116 173.760 174.900 -0.040 0.000 1.399 279 G CA -0.324 44.766 45.100 -0.018 0.000 0.981 279 G HN 0.601 nan 8.290 nan 0.000 0.519 280 L N 2.076 123.260 121.223 -0.064 0.000 2.325 280 L HA 0.373 4.686 4.340 -0.045 0.000 0.281 280 L C 0.238 176.993 176.870 -0.192 0.000 1.004 280 L CA -0.704 54.021 54.840 -0.192 0.000 0.823 280 L CB 2.337 44.184 42.059 -0.353 0.000 1.236 280 L HN 0.599 nan 8.230 nan 0.000 0.415 281 D N 1.936 122.232 120.400 -0.172 0.000 2.349 281 D HA 0.125 4.737 4.640 -0.045 0.000 0.214 281 D C -0.149 175.991 176.300 -0.265 0.000 1.063 281 D CA 0.184 54.117 54.000 -0.113 0.000 0.847 281 D CB 0.699 41.479 40.800 -0.033 0.000 0.933 281 D HN 0.250 nan 8.370 nan 0.000 0.513 282 V N -1.877 117.762 119.914 -0.459 0.000 3.049 282 V HA 0.682 4.775 4.120 -0.045 0.000 0.309 282 V C -1.323 174.443 176.094 -0.546 0.000 1.148 282 V CA -1.006 61.026 62.300 -0.447 0.000 0.990 282 V CB 1.804 33.354 31.823 -0.455 0.000 1.039 282 V HN -0.008 nan 8.190 nan 0.000 0.430 283 H N 0.422 119.408 119.070 -0.141 0.000 2.717 283 H HA 0.494 5.025 4.556 -0.041 0.000 0.366 283 H C 0.580 175.806 175.328 -0.170 0.000 1.132 283 H CA -0.031 55.950 56.048 -0.111 0.000 1.180 283 H CB 2.344 32.090 29.762 -0.026 0.000 1.678 283 H HN 0.900 nan 8.280 nan 0.000 0.537 284 E N 2.118 122.207 120.200 -0.185 0.000 2.160 284 E HA -0.132 4.191 4.350 -0.045 0.000 0.195 284 E C -0.192 176.109 176.600 -0.499 0.000 0.991 284 E CA 1.291 57.427 56.400 -0.441 0.000 0.810 284 E CB 0.153 29.422 29.700 -0.718 0.000 0.742 284 E HN 0.574 nan 8.360 nan 0.000 0.466 285 F N 1.156 121.163 119.950 0.096 0.000 2.923 285 F HA 0.293 4.795 4.527 -0.041 0.000 0.314 285 F C 0.129 175.975 175.800 0.077 0.000 1.196 285 F CA -0.677 57.373 58.000 0.084 0.000 1.320 285 F CB 0.405 39.446 39.000 0.067 0.000 0.953 285 F HN -0.170 nan 8.300 nan 0.000 0.505 286 E N 3.021 123.337 120.200 0.193 0.000 2.529 286 E HA -0.048 4.274 4.350 -0.045 0.000 0.259 286 E C -1.147 175.547 176.600 0.156 0.000 0.966 286 E CA -0.820 55.677 56.400 0.162 0.000 0.937 286 E CB 0.706 30.510 29.700 0.174 0.000 0.923 286 E HN 0.173 nan 8.360 nan 0.000 0.468 287 P HA -0.027 nan 4.420 nan 0.000 0.249 287 P C -0.393 176.924 177.300 0.027 0.000 1.241 287 P CA 0.239 63.381 63.100 0.069 0.000 0.781 287 P CB 0.300 32.035 31.700 0.060 0.000 1.088 288 Q N 1.115 120.955 119.800 0.067 0.000 2.361 288 Q HA 0.235 4.548 4.340 -0.045 0.000 0.250 288 Q C -0.533 175.479 176.000 0.021 0.000 1.023 288 Q CA -0.361 55.471 55.803 0.049 0.000 0.915 288 Q CB 0.184 28.975 28.738 0.088 0.000 1.238 288 Q HN -0.133 nan 8.270 nan 0.000 0.451 289 V N 3.317 123.173 119.914 -0.097 0.000 2.924 289 V HA 0.134 4.227 4.120 -0.045 0.000 0.305 289 V C 0.357 176.464 176.094 0.022 0.000 1.073 289 V CA -0.238 61.962 62.300 -0.167 0.000 1.098 289 V CB 1.585 33.234 31.823 -0.291 0.000 1.000 289 V HN 0.886 nan 8.190 nan 0.000 0.484 290 S N 2.904 118.666 115.700 0.103 0.000 2.481 290 S HA 0.072 4.515 4.470 -0.045 0.000 0.282 290 S C 1.130 175.764 174.600 0.056 0.000 1.243 290 S CA -0.256 58.010 58.200 0.110 0.000 1.078 290 S CB 0.101 63.377 63.200 0.127 0.000 0.916 290 S HN 0.704 nan 8.310 nan 0.000 0.495 291 K N 3.454 123.876 120.400 0.038 0.000 2.211 291 K HA -0.103 4.190 4.320 -0.045 0.000 0.204 291 K C 1.973 178.583 176.600 0.016 0.000 1.047 291 K CA 1.637 57.936 56.287 0.019 0.000 0.935 291 K CB 0.037 32.543 32.500 0.009 0.000 0.728 291 K HN 0.709 nan 8.250 nan 0.000 0.452 292 E N 0.087 120.299 120.200 0.020 0.000 2.112 292 E HA -0.065 4.258 4.350 -0.045 0.000 0.190 292 E C 1.853 178.452 176.600 -0.001 0.000 0.979 292 E CA 0.474 56.878 56.400 0.005 0.000 0.814 292 E CB 0.159 29.861 29.700 0.003 0.000 0.762 292 E HN 0.246 nan 8.360 nan 0.000 0.460 293 L N 0.706 121.937 121.223 0.014 0.000 2.027 293 L HA -0.182 4.130 4.340 -0.045 0.000 0.206 293 L C 2.468 179.346 176.870 0.013 0.000 1.074 293 L CA 0.926 55.773 54.840 0.012 0.000 0.745 293 L CB -0.401 41.684 42.059 0.043 0.000 0.898 293 L HN 0.183 nan 8.230 nan 0.000 0.433 294 I N -0.024 120.561 120.570 0.026 0.000 2.151 294 I HA -0.317 3.826 4.170 -0.045 0.000 0.243 294 I C 2.368 178.490 176.117 0.008 0.000 1.080 294 I CA 1.288 62.603 61.300 0.024 0.000 1.339 294 I CB -0.250 37.763 38.000 0.022 0.000 1.039 294 I HN 0.237 nan 8.210 nan 0.000 0.409 295 E N 0.342 120.540 120.200 -0.002 0.000 2.463 295 E HA -0.034 4.289 4.350 -0.045 0.000 0.201 295 E C 0.528 177.106 176.600 -0.036 0.000 1.045 295 E CA 0.623 57.015 56.400 -0.013 0.000 0.872 295 E CB -0.028 29.663 29.700 -0.014 0.000 0.797 295 E HN 0.332 nan 8.360 nan 0.000 0.538 296 M N -0.550 119.021 119.600 -0.049 0.000 2.444 296 M HA 0.206 4.659 4.480 -0.045 0.000 0.319 296 M C 1.258 177.469 176.300 -0.149 0.000 1.183 296 M CA -0.367 54.875 55.300 -0.097 0.000 1.032 296 M CB 1.380 33.929 32.600 -0.085 0.000 1.569 296 M HN -0.261 nan 8.290 nan 0.000 0.468 297 K N 0.275 120.492 120.400 -0.305 0.000 2.002 297 K HA -0.124 4.168 4.320 -0.045 0.000 0.209 297 K C 0.558 176.879 176.600 -0.465 0.000 1.048 297 K CA 1.574 57.511 56.287 -0.584 0.000 0.930 297 K CB 0.002 31.802 32.500 -1.167 0.000 0.714 297 K HN 0.614 nan 8.250 nan 0.000 0.438 298 H N -0.578 118.381 119.070 -0.184 0.000 2.490 298 H HA 0.199 4.728 4.556 -0.045 0.000 0.285 298 H C -1.211 174.069 175.328 -0.081 0.000 1.127 298 H CA -0.686 55.280 56.048 -0.136 0.000 0.993 298 H CB 0.705 30.370 29.762 -0.162 0.000 1.653 298 H HN -0.157 nan 8.280 nan 0.000 0.557 299 V N 1.787 121.723 119.914 0.037 0.000 2.350 299 V HA 0.125 4.218 4.120 -0.045 0.000 0.285 299 V C 0.370 176.493 176.094 0.048 0.000 1.014 299 V CA -0.745 61.570 62.300 0.026 0.000 0.831 299 V CB 1.406 33.232 31.823 0.006 0.000 1.000 299 V HN 0.327 nan 8.190 nan 0.000 0.433 300 T N 7.477 122.058 114.554 0.046 0.000 2.779 300 T HA 0.557 4.879 4.350 -0.045 0.000 0.296 300 T C -0.234 174.522 174.700 0.093 0.000 0.938 300 T CA 0.191 62.333 62.100 0.069 0.000 1.119 300 T CB 0.014 68.908 68.868 0.042 0.000 0.891 300 T HN 0.377 nan 8.240 nan 0.000 0.526 301 L N 4.055 125.358 121.223 0.133 0.000 2.381 301 L HA 0.593 4.906 4.340 -0.045 0.000 0.274 301 L C 0.465 177.455 176.870 0.200 0.000 0.988 301 L CA -0.907 54.048 54.840 0.191 0.000 0.824 301 L CB 2.090 44.290 42.059 0.235 0.000 1.263 301 L HN 0.673 nan 8.230 nan 0.000 0.410 302 T N -2.981 111.706 114.554 0.221 0.000 2.924 302 T HA 0.341 4.664 4.350 -0.045 0.000 0.291 302 T C 0.447 175.280 174.700 0.222 0.000 1.045 302 T CA -0.622 61.588 62.100 0.183 0.000 1.015 302 T CB 1.693 70.645 68.868 0.139 0.000 1.103 302 T HN 0.563 nan 8.240 nan 0.000 0.496 303 T N 0.294 114.940 114.554 0.154 0.000 4.320 303 T HA 0.091 4.413 4.350 -0.045 0.000 0.221 303 T C 0.634 175.474 174.700 0.233 0.000 0.896 303 T CA -0.121 62.074 62.100 0.158 0.000 0.928 303 T CB -1.303 67.622 68.868 0.095 0.000 1.369 303 T HN 0.959 nan 8.240 nan 0.000 0.836 304 H N 1.160 120.311 119.070 0.135 0.000 2.626 304 H HA -0.175 4.354 4.556 -0.045 0.000 0.317 304 H C 0.508 175.886 175.328 0.083 0.000 1.140 304 H CA 0.761 56.874 56.048 0.108 0.000 1.134 304 H CB -1.724 28.110 29.762 0.119 0.000 1.486 304 H HN 0.948 nan 8.280 nan 0.000 0.417 305 I N -3.029 117.672 120.570 0.219 0.000 3.806 305 I HA 0.280 4.423 4.170 -0.045 0.000 0.321 305 I C 2.033 178.205 176.117 0.092 0.000 1.315 305 I CA 0.330 61.701 61.300 0.120 0.000 1.148 305 I CB -0.012 38.013 38.000 0.042 0.000 1.028 305 I HN 0.230 nan 8.210 nan 0.000 0.415 306 G N 2.074 110.980 108.800 0.176 0.000 2.491 306 G HA2 -0.238 3.695 3.960 -0.045 0.000 0.218 306 G HA3 -0.238 3.695 3.960 -0.045 0.000 0.218 306 G C 1.434 176.362 174.900 0.046 0.000 1.180 306 G CA 1.001 46.167 45.100 0.110 0.000 0.774 306 G HN 0.559 nan 8.290 nan 0.000 0.562 307 G N -0.839 108.001 108.800 0.068 0.000 2.986 307 G HA2 0.268 4.201 3.960 -0.045 0.000 0.213 307 G HA3 0.268 4.201 3.960 -0.045 0.000 0.213 307 G C 0.399 175.211 174.900 -0.147 0.000 1.156 307 G CA 0.034 45.126 45.100 -0.014 0.000 0.763 307 G HN 0.283 nan 8.290 nan 0.000 0.547 308 V N 1.949 121.822 119.914 -0.068 0.000 2.304 308 V HA 0.486 4.578 4.120 -0.045 0.000 0.239 308 V C 0.486 176.401 176.094 -0.299 0.000 1.201 308 V CA 0.426 62.670 62.300 -0.093 0.000 1.254 308 V CB -0.909 30.962 31.823 0.080 0.000 1.335 308 V HN 0.461 nan 8.190 nan 0.000 0.491 309 A N 4.057 126.457 122.820 -0.700 0.000 2.574 309 A HA 0.704 4.997 4.320 -0.045 0.000 0.297 309 A C 0.477 177.463 177.584 -0.996 0.000 1.062 309 A CA -0.642 51.028 52.037 -0.612 0.000 0.686 309 A CB 1.136 19.889 19.000 -0.412 0.000 1.285 309 A HN 0.424 nan 8.150 nan 0.000 0.403 310 I N 0.415 120.624 120.570 -0.602 0.000 2.208 310 I HA -0.232 3.911 4.170 -0.045 0.000 0.245 310 I C 2.165 177.922 176.117 -0.601 0.000 1.097 310 I CA 1.653 62.654 61.300 -0.498 0.000 1.363 310 I CB -0.059 37.820 38.000 -0.203 0.000 1.051 310 I HN 0.909 nan 8.210 nan 0.000 0.413 311 E N 0.320 120.187 120.200 -0.555 0.000 2.160 311 E HA -0.188 4.135 4.350 -0.045 0.000 0.195 311 E C 2.093 178.442 176.600 -0.418 0.000 0.991 311 E CA 1.778 57.893 56.400 -0.475 0.000 0.810 311 E CB -0.281 29.207 29.700 -0.355 0.000 0.742 311 E HN 0.435 nan 8.360 nan 0.000 0.466 312 T N 0.386 114.571 114.554 -0.614 0.000 2.777 312 T HA -0.107 4.216 4.350 -0.045 0.000 0.266 312 T C 1.282 175.529 174.700 -0.755 0.000 1.040 312 T CA 1.028 62.693 62.100 -0.726 0.000 1.141 312 T CB -0.311 68.012 68.868 -0.910 0.000 0.868 312 T HN 0.082 nan 8.240 nan 0.000 0.444 313 F N 1.384 121.015 119.950 -0.532 0.000 2.134 313 F HA -0.033 4.468 4.527 -0.044 0.000 0.299 313 F C 2.423 178.123 175.800 -0.166 0.000 1.097 313 F CA 0.284 58.077 58.000 -0.346 0.000 1.264 313 F CB -1.455 37.393 39.000 -0.252 0.000 1.001 313 F HN 0.384 nan 8.300 nan 0.000 0.479 314 H N -0.662 118.282 119.070 -0.209 0.000 2.353 314 H HA -0.218 4.311 4.556 -0.045 0.000 0.298 314 H C 2.072 177.380 175.328 -0.034 0.000 1.103 314 H CA 1.754 57.734 56.048 -0.113 0.000 1.293 314 H CB 0.044 29.720 29.762 -0.144 0.000 1.372 314 H HN 0.211 nan 8.280 nan 0.000 0.501 315 E N 0.327 120.549 120.200 0.036 0.000 2.158 315 E HA -0.088 4.235 4.350 -0.045 0.000 0.191 315 E C 1.880 178.590 176.600 0.182 0.000 0.982 315 E CA 0.418 56.849 56.400 0.051 0.000 0.823 315 E CB -0.120 29.567 29.700 -0.021 0.000 0.766 315 E HN 0.205 nan 8.360 nan 0.000 0.468 316 F N 1.471 121.467 119.950 0.076 0.000 2.126 316 F HA -0.104 4.394 4.527 -0.049 0.000 0.299 316 F C 2.062 177.865 175.800 0.006 0.000 1.096 316 F CA 1.360 59.394 58.000 0.057 0.000 1.255 316 F CB -0.819 38.243 39.000 0.104 0.000 0.997 316 F HN 0.177 nan 8.300 nan 0.000 0.479 317 E N -0.473 119.850 120.200 0.206 0.000 2.107 317 E HA -0.176 4.147 4.350 -0.045 0.000 0.191 317 E C 2.344 178.963 176.600 0.032 0.000 0.982 317 E CA 0.636 57.068 56.400 0.052 0.000 0.809 317 E CB -0.173 29.531 29.700 0.007 0.000 0.756 317 E HN 0.291 nan 8.360 nan 0.000 0.459 318 R N 0.896 121.435 120.500 0.065 0.000 2.066 318 R HA -0.104 4.208 4.340 -0.045 0.000 0.232 318 R C 2.322 178.659 176.300 0.061 0.000 1.131 318 R CA 1.025 57.162 56.100 0.061 0.000 0.955 318 R CB -0.113 30.227 30.300 0.068 0.000 0.851 318 R HN 0.134 nan 8.270 nan 0.000 0.432 319 L N 0.142 121.409 121.223 0.073 0.000 2.072 319 L HA -0.127 4.186 4.340 -0.045 0.000 0.205 319 L C 2.701 179.584 176.870 0.022 0.000 1.079 319 L CA 1.713 56.587 54.840 0.057 0.000 0.752 319 L CB -0.632 41.469 42.059 0.069 0.000 0.906 319 L HN 0.466 nan 8.230 nan 0.000 0.436 320 T N -2.430 112.123 114.554 -0.001 0.000 2.708 320 T HA -0.243 4.080 4.350 -0.045 0.000 0.266 320 T C 1.824 176.489 174.700 -0.058 0.000 1.037 320 T CA 1.342 63.412 62.100 -0.049 0.000 1.146 320 T CB -0.366 68.455 68.868 -0.078 0.000 0.865 320 T HN 0.168 nan 8.240 nan 0.000 0.435 321 M N 1.004 120.537 119.600 -0.110 0.000 2.132 321 M HA -0.052 4.401 4.480 -0.045 0.000 0.263 321 M C 2.742 179.160 176.300 0.197 0.000 1.065 321 M CA 1.846 57.055 55.300 -0.150 0.000 1.122 321 M CB -0.906 31.571 32.600 -0.204 0.000 1.365 321 M HN 0.304 nan 8.290 nan 0.000 0.411 322 T N 0.522 115.164 114.554 0.147 0.000 2.788 322 T HA -0.107 4.216 4.350 -0.045 0.000 0.268 322 T C 1.624 176.431 174.700 0.179 0.000 1.044 322 T CA 1.211 63.417 62.100 0.177 0.000 1.139 322 T CB -0.378 68.564 68.868 0.123 0.000 0.867 322 T HN 0.316 nan 8.240 nan 0.000 0.454 323 N N 1.065 119.839 118.700 0.124 0.000 2.058 323 N HA 0.038 4.751 4.740 -0.045 0.000 0.191 323 N C 1.912 177.532 175.510 0.184 0.000 1.037 323 N CA 1.011 54.122 53.050 0.101 0.000 0.848 323 N CB -0.418 38.066 38.487 -0.005 0.000 1.021 323 N HN 0.366 nan 8.380 nan 0.000 0.422 324 I N 1.128 121.819 120.570 0.202 0.000 2.142 324 I HA -0.269 3.874 4.170 -0.045 0.000 0.240 324 I C 2.171 178.515 176.117 0.378 0.000 1.078 324 I CA 1.135 62.582 61.300 0.245 0.000 1.343 324 I CB -0.336 37.763 38.000 0.166 0.000 1.046 324 I HN 0.097 nan 8.210 nan 0.000 0.405 325 D N 1.205 121.904 120.400 0.498 0.000 2.127 325 D HA -0.238 4.375 4.640 -0.045 0.000 0.190 325 D C 2.330 178.828 176.300 0.330 0.000 1.000 325 D CA 1.813 56.112 54.000 0.498 0.000 0.839 325 D CB -0.070 40.989 40.800 0.433 0.000 0.955 325 D HN 0.250 nan 8.370 nan 0.000 0.446 326 R N -1.004 119.662 120.500 0.276 0.000 2.091 326 R HA -0.121 4.191 4.340 -0.045 0.000 0.238 326 R C 2.534 178.993 176.300 0.266 0.000 1.136 326 R CA 1.090 57.327 56.100 0.229 0.000 0.959 326 R CB -0.488 29.934 30.300 0.203 0.000 0.856 326 R HN 0.275 nan 8.270 nan 0.000 0.437 327 F N 0.201 120.232 119.950 0.134 0.000 2.416 327 F HA 0.062 4.562 4.527 -0.044 0.000 0.296 327 F C 1.661 177.536 175.800 0.125 0.000 1.099 327 F CA 0.764 58.833 58.000 0.115 0.000 1.427 327 F CB 0.421 39.483 39.000 0.103 0.000 1.079 327 F HN -0.094 nan 8.300 nan 0.000 0.536 328 L N -1.072 120.286 121.223 0.224 0.000 2.467 328 L HA 0.082 4.394 4.340 -0.045 0.000 0.213 328 L C 1.550 178.494 176.870 0.123 0.000 1.053 328 L CA 0.418 55.358 54.840 0.166 0.000 0.847 328 L CB -0.005 42.255 42.059 0.335 0.000 1.075 328 L HN 0.081 nan 8.230 nan 0.000 0.479 329 L N -1.183 120.130 121.223 0.149 0.000 2.556 329 L HA 0.109 4.421 4.340 -0.045 0.000 0.226 329 L C 1.666 178.553 176.870 0.028 0.000 1.089 329 L CA 0.342 55.209 54.840 0.044 0.000 0.864 329 L CB 0.237 42.281 42.059 -0.024 0.000 1.067 329 L HN 0.232 nan 8.230 nan 0.000 0.477 330 Q N -0.316 119.518 119.800 0.056 0.000 2.214 330 Q HA 0.219 4.532 4.340 -0.045 0.000 0.229 330 Q C 1.195 177.213 176.000 0.029 0.000 0.835 330 Q CA 0.441 56.272 55.803 0.046 0.000 0.953 330 Q CB 1.233 30.016 28.738 0.075 0.000 1.131 330 Q HN 0.416 nan 8.270 nan 0.000 0.501 331 G N 2.172 110.975 108.800 0.005 0.000 2.203 331 G HA2 -0.324 3.609 3.960 -0.045 0.000 0.263 331 G HA3 -0.324 3.609 3.960 -0.045 0.000 0.263 331 G C -0.099 174.812 174.900 0.019 0.000 1.012 331 G CA 0.713 45.799 45.100 -0.024 0.000 0.749 331 G HN 0.148 nan 8.290 nan 0.000 0.512 332 K N 0.741 121.184 120.400 0.072 0.000 2.118 332 K HA 0.588 4.881 4.320 -0.045 0.000 0.254 332 K C -2.038 174.686 176.600 0.207 0.000 0.961 332 K CA -2.019 54.336 56.287 0.113 0.000 0.876 332 K CB 1.934 34.499 32.500 0.109 0.000 1.077 332 K HN 0.061 nan 8.250 nan 0.000 0.440 333 P HA 0.100 nan 4.420 nan 0.000 0.278 333 P C -0.396 177.031 177.300 0.212 0.000 1.258 333 P CA -0.472 62.800 63.100 0.288 0.000 0.811 333 P CB 0.586 32.398 31.700 0.185 0.000 1.063 334 L N 1.548 122.855 121.223 0.140 0.000 2.543 334 L HA -0.063 4.250 4.340 -0.045 0.000 0.285 334 L C 2.003 178.875 176.870 0.002 0.000 1.236 334 L CA 0.215 55.045 54.840 -0.017 0.000 0.871 334 L CB -0.083 41.851 42.059 -0.209 0.000 1.121 334 L HN 0.408 nan 8.230 nan 0.000 0.501 335 L N 1.802 123.024 121.223 -0.002 0.000 2.209 335 L HA -0.024 4.289 4.340 -0.045 0.000 0.207 335 L C 1.111 177.968 176.870 -0.022 0.000 1.094 335 L CA 0.896 55.740 54.840 0.005 0.000 0.790 335 L CB -0.176 41.896 42.059 0.021 0.000 0.932 335 L HN 0.793 nan 8.230 nan 0.000 0.447 336 T N -2.634 111.882 114.554 -0.063 0.000 3.504 336 T HA 0.415 4.737 4.350 -0.045 0.000 0.286 336 T C -2.699 171.909 174.700 -0.153 0.000 1.530 336 T CA -1.738 60.313 62.100 -0.081 0.000 1.652 336 T CB 0.620 69.447 68.868 -0.068 0.000 0.895 336 T HN -0.206 nan 8.240 nan 0.000 0.674 337 P HA 0.618 nan 4.420 nan 0.000 0.274 337 P C -0.741 176.486 177.300 -0.122 0.000 1.237 337 P CA -0.356 62.648 63.100 -0.160 0.000 0.793 337 P CB 0.753 32.396 31.700 -0.095 0.000 0.977 338 A N 1.131 123.882 122.820 -0.114 0.000 2.488 338 A HA 0.748 5.041 4.320 -0.045 0.000 0.298 338 A C 0.100 177.676 177.584 -0.013 0.000 1.044 338 A CA 0.002 52.025 52.037 -0.024 0.000 0.693 338 A CB 0.953 19.954 19.000 0.001 0.000 1.272 338 A HN 0.848 nan 8.150 nan 0.000 0.402 339 G N 1.414 110.214 108.800 0.000 0.000 2.598 339 G HA2 -0.119 3.813 3.960 -0.045 0.000 0.244 339 G HA3 -0.119 3.813 3.960 -0.045 0.000 0.244 339 G C 0.148 175.027 174.900 -0.035 0.000 1.302 339 G CA 0.059 45.151 45.100 -0.014 0.000 0.903 339 G HN 1.048 nan 8.290 nan 0.000 0.575 340 K N -0.184 120.186 120.400 -0.052 0.000 2.436 340 K HA 0.359 4.652 4.320 -0.045 0.000 0.275 340 K C 0.147 176.577 176.600 -0.285 0.000 0.999 340 K CA -0.045 56.124 56.287 -0.196 0.000 0.980 340 K CB 0.627 32.963 32.500 -0.273 0.000 0.919 340 K HN 0.503 nan 8.250 nan 0.000 0.484 341 V N 6.422 126.125 119.914 -0.352 0.000 2.350 341 V HA 0.279 4.371 4.120 -0.045 0.000 0.276 341 V C -0.203 175.692 176.094 -0.331 0.000 1.028 341 V CA -0.478 61.691 62.300 -0.219 0.000 0.860 341 V CB 0.295 32.060 31.823 -0.098 0.000 0.990 341 V HN 0.534 nan 8.190 nan 0.000 0.453 342 F N 2.336 122.377 119.950 0.152 0.000 2.461 342 F HA 0.766 5.266 4.527 -0.045 0.000 0.337 342 F C 0.794 176.782 175.800 0.313 0.000 1.079 342 F CA -0.766 57.374 58.000 0.235 0.000 1.032 342 F CB 0.815 39.985 39.000 0.283 0.000 1.327 342 F HN 0.480 nan 8.300 nan 0.000 0.491 343 A N 1.231 124.290 122.820 0.398 0.000 2.331 343 A HA 0.630 4.923 4.320 -0.045 0.000 0.283 343 A C -2.485 175.040 177.584 -0.099 0.000 1.142 343 A CA -1.446 50.690 52.037 0.165 0.000 0.812 343 A CB -0.388 18.667 19.000 0.091 0.000 1.074 343 A HN 0.411 nan 8.150 nan 0.000 0.497 344 P HA 0.345 nan 4.420 nan 0.000 0.274 344 P C -0.124 176.917 177.300 -0.432 0.000 1.246 344 P CA -0.232 62.435 63.100 -0.723 0.000 0.795 344 P CB 0.832 32.361 31.700 -0.285 0.000 1.006 345 S N 0.000 115.443 115.700 -0.429 0.000 2.498 345 S HA 0.000 4.443 4.470 -0.045 0.000 0.327 345 S CA 0.000 58.082 58.200 -0.197 0.000 1.107 345 S CB 0.000 63.113 63.200 -0.146 0.000 0.593 345 S HN 0.000 nan 8.310 nan 0.000 0.517