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 1nhc_1_B DATA FIRST_RESID 33 DATA SEQUENCE STcTFTSASE ASESISScSD VVLSSIEVPA GETLDLSDAA DGSTITFEGT DATA SEQUENCE TSFGYKEWKG PLIRFGGKDL TVTMADGAVI DGDGSRWWDS KGTNGGKTKP DATA SEQUENCE KFMYIHDVED STFKGINIKN TPVQAISVQA TNVHLNDFTI DNSDGDDNGG DATA SEQUENCE HNTDGFDISE STGVYISGAT VKNQDDcIAI NSGESISFTG GTcSGGHGLS DATA SEQUENCE IGSVGGRDDN TVKNVTISDS TVSNSANGVR IKTIYKETGD VSEITYSNIQ DATA SEQUENCE LSGITDYGIV IEQDYENGSP TGTPSTGIPI TDVTVDGVTG TLEDDATQVY DATA SEQUENCE ILcGDGScSD WTWSGVDLSG GKTSDKcENV PSGASc 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 33 S HA 0.000 nan 4.470 nan 0.000 0.327 33 S C 0.000 174.573 174.600 -0.045 0.000 1.055 33 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 33 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 34 T N 2.383 116.903 114.554 -0.057 0.000 2.776 34 T HA 0.318 4.668 4.350 0.000 0.000 0.292 34 T C 0.286 174.905 174.700 -0.134 0.000 0.921 34 T CA -0.017 62.026 62.100 -0.095 0.000 1.038 34 T CB -0.493 68.328 68.868 -0.078 0.000 0.910 34 T HN 0.642 nan 8.240 nan 0.000 0.536 35 c N 3.453 121.914 118.600 -0.232 0.000 2.411 35 c HA 0.707 5.277 4.570 0.000 0.000 0.330 35 c C 0.723 174.430 174.090 -0.638 0.000 1.224 35 c CA -1.011 55.094 56.329 -0.372 0.000 1.770 35 c CB 1.065 43.348 42.510 -0.378 0.000 2.297 35 c HN 0.731 nan 8.230 nan 0.000 0.507 36 T N 2.712 116.968 114.554 -0.497 0.000 2.786 36 T HA 0.571 4.921 4.350 0.000 0.000 0.283 36 T C -0.751 173.785 174.700 -0.273 0.000 0.992 36 T CA 0.015 61.866 62.100 -0.415 0.000 0.954 36 T CB 0.299 69.061 68.868 -0.177 0.000 0.934 36 T HN 0.473 nan 8.240 nan 0.000 0.440 37 F N 1.573 121.487 119.950 -0.060 0.000 2.469 37 F HA 0.430 4.957 4.527 0.000 0.000 0.332 37 F C 1.530 177.295 175.800 -0.058 0.000 1.103 37 F CA -1.204 56.761 58.000 -0.059 0.000 0.979 37 F CB 2.014 40.972 39.000 -0.070 0.000 1.137 37 F HN 0.590 nan 8.300 nan 0.000 0.463 38 T N -2.528 112.114 114.554 0.147 0.000 3.084 38 T HA 0.227 4.577 4.350 0.000 0.000 0.270 38 T C 0.035 174.753 174.700 0.030 0.000 1.008 38 T CA -0.079 62.055 62.100 0.058 0.000 0.900 38 T CB -0.044 68.845 68.868 0.035 0.000 1.084 38 T HN 0.533 nan 8.240 nan 0.000 0.538 39 S N -0.593 115.127 115.700 0.034 0.000 2.607 39 S HA 0.794 5.264 4.470 0.000 0.000 0.273 39 S C 1.116 175.694 174.600 -0.037 0.000 1.148 39 S CA -0.334 57.858 58.200 -0.013 0.000 0.833 39 S CB 1.338 64.522 63.200 -0.027 0.000 1.130 39 S HN 0.216 nan 8.310 nan 0.000 0.470 40 A N 1.857 124.646 122.820 -0.053 0.000 1.897 40 A HA 0.112 4.432 4.320 0.000 0.000 0.215 40 A C 2.209 179.729 177.584 -0.107 0.000 1.181 40 A CA 1.883 53.882 52.037 -0.064 0.000 0.620 40 A CB -1.503 17.471 19.000 -0.043 0.000 0.821 40 A HN 0.896 nan 8.150 nan 0.000 0.443 41 S N -0.203 115.435 115.700 -0.103 0.000 2.365 41 S HA -0.212 4.258 4.470 0.000 0.000 0.225 41 S C 1.880 176.356 174.600 -0.206 0.000 1.039 41 S CA 1.722 59.847 58.200 -0.125 0.000 1.033 41 S CB -0.338 62.805 63.200 -0.094 0.000 0.887 41 S HN 0.697 nan 8.310 nan 0.000 0.447 42 E N 0.983 121.036 120.200 -0.245 0.000 2.038 42 E HA -0.163 4.187 4.350 0.000 0.000 0.195 42 E C 2.425 178.485 176.600 -0.900 0.000 1.000 42 E CA 1.118 57.251 56.400 -0.446 0.000 0.803 42 E CB -0.300 29.219 29.700 -0.302 0.000 0.750 42 E HN 0.509 nan 8.360 nan 0.000 0.448 43 A N 0.918 123.257 122.820 -0.803 0.000 1.883 43 A HA -0.237 4.083 4.320 0.000 0.000 0.217 43 A C 2.274 179.626 177.584 -0.387 0.000 1.186 43 A CA 2.004 53.624 52.037 -0.695 0.000 0.624 43 A CB -0.763 18.166 19.000 -0.118 0.000 0.822 43 A HN 0.257 nan 8.150 nan 0.000 0.444 44 S N -0.821 114.728 115.700 -0.251 0.000 2.447 44 S HA -0.145 4.325 4.470 0.000 0.000 0.233 44 S C 1.776 176.281 174.600 -0.159 0.000 1.006 44 S CA 1.551 59.659 58.200 -0.153 0.000 0.957 44 S CB -0.322 62.813 63.200 -0.107 0.000 0.773 44 S HN 0.657 nan 8.310 nan 0.000 0.507 45 E N -0.095 119.967 120.200 -0.230 0.000 2.140 45 E HA 0.088 4.438 4.350 0.000 0.000 0.191 45 E C 1.414 177.915 176.600 -0.166 0.000 0.973 45 E CA 0.961 57.255 56.400 -0.177 0.000 0.829 45 E CB 0.175 29.769 29.700 -0.178 0.000 0.781 45 E HN 0.463 nan 8.360 nan 0.000 0.466 46 S N -0.054 115.486 115.700 -0.266 0.000 2.666 46 S HA 0.072 4.542 4.470 0.000 0.000 0.239 46 S C 1.452 176.058 174.600 0.010 0.000 1.031 46 S CA -0.357 57.760 58.200 -0.139 0.000 1.015 46 S CB 0.414 63.514 63.200 -0.167 0.000 0.981 46 S HN 0.093 nan 8.310 nan 0.000 0.547 47 I N 3.554 124.112 120.570 -0.021 0.000 2.145 47 I HA -0.262 3.908 4.170 0.000 0.000 0.244 47 I C 2.381 178.562 176.117 0.108 0.000 1.075 47 I CA 2.023 63.410 61.300 0.145 0.000 1.332 47 I CB -0.541 37.516 38.000 0.095 0.000 1.033 47 I HN 0.379 nan 8.210 nan 0.000 0.410 48 S N -0.300 115.434 115.700 0.056 0.000 2.419 48 S HA -0.172 4.298 4.470 0.000 0.000 0.235 48 S C 1.889 176.519 174.600 0.050 0.000 1.019 48 S CA 1.314 59.542 58.200 0.048 0.000 0.982 48 S CB -1.237 61.982 63.200 0.031 0.000 0.789 48 S HN 0.650 nan 8.310 nan 0.000 0.490 49 S N -0.596 115.138 115.700 0.058 0.000 2.593 49 S HA 0.290 4.760 4.470 0.000 0.000 0.217 49 S C 0.595 175.231 174.600 0.059 0.000 0.966 49 S CA -0.367 57.864 58.200 0.052 0.000 0.914 49 S CB -0.818 62.410 63.200 0.048 0.000 0.776 49 S HN 0.573 nan 8.310 nan 0.000 0.523 50 c N 2.322 120.968 118.600 0.078 0.000 2.411 50 c HA 0.735 5.305 4.570 0.000 0.000 0.330 50 c C 1.773 175.879 174.090 0.027 0.000 1.224 50 c CA -0.324 56.037 56.329 0.053 0.000 1.770 50 c CB 1.428 43.982 42.510 0.073 0.000 2.297 50 c HN 0.592 nan 8.230 nan 0.000 0.507 51 S N -0.356 115.345 115.700 0.002 0.000 2.497 51 S HA 0.088 4.558 4.470 0.000 0.000 0.218 51 S C -0.220 174.365 174.600 -0.025 0.000 1.023 51 S CA 0.331 58.528 58.200 -0.005 0.000 0.913 51 S CB -0.024 63.173 63.200 -0.005 0.000 0.800 51 S HN 0.798 nan 8.310 nan 0.000 0.505 52 D N 1.010 121.381 120.400 -0.048 0.000 2.593 52 D HA 0.576 5.216 4.640 0.000 0.000 0.251 52 D C -1.469 174.753 176.300 -0.129 0.000 1.140 52 D CA -0.399 53.556 54.000 -0.074 0.000 0.855 52 D CB 2.095 42.854 40.800 -0.069 0.000 1.267 52 D HN 0.048 nan 8.370 nan 0.000 0.532 53 V N 3.677 123.502 119.914 -0.149 0.000 2.540 53 V HA 0.520 4.640 4.120 0.000 0.000 0.302 53 V C -0.266 175.666 176.094 -0.269 0.000 1.035 53 V CA -0.853 61.293 62.300 -0.256 0.000 0.873 53 V CB 2.011 33.731 31.823 -0.170 0.000 0.992 53 V HN 0.402 nan 8.190 nan 0.000 0.428 54 V N 6.116 125.810 119.914 -0.366 0.000 2.378 54 V HA 0.444 4.564 4.120 0.000 0.000 0.288 54 V C -0.283 175.642 176.094 -0.281 0.000 1.016 54 V CA -0.445 61.692 62.300 -0.271 0.000 0.840 54 V CB 1.695 33.397 31.823 -0.201 0.000 0.994 54 V HN 0.664 nan 8.190 nan 0.000 0.431 55 L N 4.245 125.321 121.223 -0.245 0.000 2.270 55 L HA 0.435 4.775 4.340 0.000 0.000 0.286 55 L C 0.547 177.370 176.870 -0.079 0.000 1.059 55 L CA 0.134 54.867 54.840 -0.179 0.000 0.839 55 L CB 1.292 43.126 42.059 -0.375 0.000 1.221 55 L HN 0.620 nan 8.230 nan 0.000 0.431 56 S N 2.004 117.681 115.700 -0.038 0.000 2.415 56 S HA 0.211 4.681 4.470 0.000 0.000 0.313 56 S C 0.619 175.221 174.600 0.005 0.000 1.067 56 S CA -0.448 57.744 58.200 -0.014 0.000 1.099 56 S CB 0.224 63.411 63.200 -0.022 0.000 0.991 56 S HN 0.678 nan 8.310 nan 0.000 0.491 57 S N 3.359 119.070 115.700 0.018 0.000 3.559 57 S HA -0.171 4.299 4.470 0.000 0.000 0.369 57 S C 0.271 174.864 174.600 -0.013 0.000 0.987 57 S CA 0.481 58.686 58.200 0.009 0.000 1.187 57 S CB -1.760 61.444 63.200 0.006 0.000 0.914 57 S HN 0.792 nan 8.310 nan 0.000 0.480 58 I N 1.279 121.837 120.570 -0.020 0.000 2.529 58 I HA 0.160 4.330 4.170 0.000 0.000 0.284 58 I C 0.700 176.741 176.117 -0.126 0.000 1.082 58 I CA 0.205 61.473 61.300 -0.053 0.000 1.406 58 I CB 0.861 38.836 38.000 -0.042 0.000 1.405 58 I HN 0.299 nan 8.210 nan 0.000 0.548 59 E N 6.555 126.690 120.200 -0.109 0.000 2.101 59 E HA 0.318 4.669 4.350 0.000 0.000 0.260 59 E C -1.222 175.311 176.600 -0.110 0.000 0.897 59 E CA -0.675 55.644 56.400 -0.136 0.000 0.744 59 E CB 1.029 30.690 29.700 -0.065 0.000 1.140 59 E HN 0.376 nan 8.360 nan 0.000 0.419 60 V N 6.201 126.015 119.914 -0.166 0.000 2.529 60 V HA 0.156 4.276 4.120 0.000 0.000 0.292 60 V C -1.922 174.194 176.094 0.037 0.000 1.028 60 V CA -1.399 60.880 62.300 -0.035 0.000 1.074 60 V CB 0.378 32.248 31.823 0.078 0.000 0.958 60 V HN 0.769 nan 8.190 nan 0.000 0.481 61 P HA 0.110 nan 4.420 nan 0.000 0.267 61 P C -0.111 177.189 177.300 0.001 0.000 1.200 61 P CA 0.057 63.154 63.100 -0.004 0.000 0.772 61 P CB 0.386 32.057 31.700 -0.048 0.000 0.855 62 A N 3.107 125.926 122.820 -0.003 0.000 2.567 62 A HA 0.361 4.681 4.320 0.000 0.000 0.240 62 A C 1.549 178.956 177.584 -0.294 0.000 1.053 62 A CA 0.846 52.858 52.037 -0.042 0.000 0.755 62 A CB -1.490 17.494 19.000 -0.028 0.000 0.978 62 A HN 0.918 nan 8.150 nan 0.000 0.507 63 G N 1.741 110.160 108.800 -0.636 0.000 2.143 63 G HA2 -0.184 3.776 3.960 0.000 0.000 0.249 63 G HA3 -0.184 3.776 3.960 0.000 0.000 0.249 63 G C -0.114 173.916 174.900 -1.449 0.000 0.981 63 G CA 0.589 44.773 45.100 -1.527 0.000 0.665 63 G HN 0.939 nan 8.290 nan 0.000 0.528 64 E N -0.410 119.376 120.200 -0.690 0.000 2.359 64 E HA 0.616 4.966 4.350 0.000 0.000 0.266 64 E C -0.728 175.949 176.600 0.128 0.000 0.920 64 E CA -0.753 55.473 56.400 -0.289 0.000 0.788 64 E CB 1.612 31.226 29.700 -0.143 0.000 1.279 64 E HN 0.075 nan 8.360 nan 0.000 0.438 65 T N 1.476 116.128 114.554 0.163 0.000 2.829 65 T HA 0.227 4.577 4.350 0.000 0.000 0.282 65 T C -0.402 174.341 174.700 0.073 0.000 0.990 65 T CA -0.663 61.536 62.100 0.165 0.000 1.028 65 T CB 0.616 69.545 68.868 0.101 0.000 0.951 65 T HN 0.181 nan 8.240 nan 0.000 0.460 66 L N 4.039 125.307 121.223 0.075 0.000 2.433 66 L HA 0.292 4.632 4.340 0.000 0.000 0.284 66 L C -0.178 176.661 176.870 -0.051 0.000 1.120 66 L CA -0.200 54.654 54.840 0.023 0.000 0.879 66 L CB -0.384 41.715 42.059 0.068 0.000 1.232 66 L HN 0.468 nan 8.230 nan 0.000 0.454 67 D N 4.966 125.337 120.400 -0.049 0.000 2.428 67 D HA 0.190 4.830 4.640 0.000 0.000 0.221 67 D C 0.332 176.593 176.300 -0.064 0.000 1.123 67 D CA -0.067 53.900 54.000 -0.055 0.000 0.869 67 D CB 0.618 41.402 40.800 -0.026 0.000 1.032 67 D HN 0.624 nan 8.370 nan 0.000 0.506 68 L N 2.643 123.809 121.223 -0.096 0.000 2.818 68 L HA 0.092 4.432 4.340 0.000 0.000 0.243 68 L C 1.894 178.787 176.870 0.038 0.000 1.185 68 L CA -0.144 54.661 54.840 -0.058 0.000 0.988 68 L CB 0.067 42.025 42.059 -0.168 0.000 1.292 68 L HN 0.263 nan 8.230 nan 0.000 0.519 69 S N -2.132 113.596 115.700 0.047 0.000 2.489 69 S HA -0.070 4.400 4.470 0.000 0.000 0.228 69 S C 1.036 175.692 174.600 0.094 0.000 0.995 69 S CA 0.536 58.797 58.200 0.102 0.000 0.934 69 S CB -0.076 63.181 63.200 0.096 0.000 0.771 69 S HN 0.300 nan 8.310 nan 0.000 0.522 70 D N 2.266 122.704 120.400 0.064 0.000 2.336 70 D HA 0.469 5.109 4.640 0.000 0.000 0.228 70 D C 0.627 176.966 176.300 0.065 0.000 1.120 70 D CA 0.071 54.105 54.000 0.057 0.000 0.839 70 D CB 0.244 41.064 40.800 0.033 0.000 0.932 70 D HN 0.566 nan 8.370 nan 0.000 0.509 71 A N 0.661 123.533 122.820 0.088 0.000 2.555 71 A HA 0.394 4.714 4.320 0.000 0.000 0.233 71 A C 0.685 178.315 177.584 0.077 0.000 1.060 71 A CA 0.040 52.132 52.037 0.091 0.000 0.759 71 A CB 0.281 19.353 19.000 0.121 0.000 0.995 71 A HN 0.229 nan 8.150 nan 0.000 0.506 72 A N 2.375 125.233 122.820 0.064 0.000 2.363 72 A HA 0.487 4.807 4.320 0.000 0.000 0.270 72 A C -0.103 177.509 177.584 0.047 0.000 1.121 72 A CA -0.613 51.455 52.037 0.051 0.000 0.800 72 A CB 0.008 19.033 19.000 0.042 0.000 1.052 72 A HN 0.830 nan 8.150 nan 0.000 0.493 73 D N 1.126 121.553 120.400 0.044 0.000 2.525 73 D HA 0.344 4.984 4.640 0.000 0.000 0.235 73 D C 1.389 177.707 176.300 0.029 0.000 1.137 73 D CA 2.044 56.069 54.000 0.041 0.000 0.868 73 D CB 0.486 41.309 40.800 0.039 0.000 1.180 73 D HN 1.123 nan 8.370 nan 0.000 0.465 74 G N 1.543 110.359 108.800 0.026 0.000 2.179 74 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 74 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 74 G C 0.514 175.417 174.900 0.005 0.000 0.977 74 G CA 0.651 45.759 45.100 0.014 0.000 0.641 74 G HN 0.800 nan 8.290 nan 0.000 0.533 75 S N -0.609 115.097 115.700 0.009 0.000 2.614 75 S HA 0.694 5.164 4.470 0.000 0.000 0.265 75 S C 0.097 174.686 174.600 -0.018 0.000 1.303 75 S CA 0.561 58.761 58.200 -0.000 0.000 1.000 75 S CB 1.903 65.111 63.200 0.013 0.000 0.935 75 S HN 0.568 nan 8.310 nan 0.000 0.551 76 T N 1.464 116.001 114.554 -0.029 0.000 2.807 76 T HA 0.579 4.929 4.350 0.000 0.000 0.279 76 T C -0.488 174.181 174.700 -0.051 0.000 0.993 76 T CA -0.460 61.614 62.100 -0.043 0.000 0.970 76 T CB 0.409 69.251 68.868 -0.042 0.000 0.950 76 T HN 0.582 nan 8.240 nan 0.000 0.441 77 I N 2.640 123.181 120.570 -0.049 0.000 2.436 77 I HA 0.396 4.566 4.170 0.000 0.000 0.289 77 I C -0.166 175.914 176.117 -0.062 0.000 1.010 77 I CA -0.665 60.594 61.300 -0.068 0.000 1.098 77 I CB 2.092 40.089 38.000 -0.004 0.000 1.266 77 I HN 0.488 nan 8.210 nan 0.000 0.434 78 T N 5.881 120.361 114.554 -0.124 0.000 2.840 78 T HA 0.480 4.830 4.350 0.000 0.000 0.287 78 T C -0.470 174.159 174.700 -0.119 0.000 0.991 78 T CA -0.402 61.671 62.100 -0.045 0.000 0.964 78 T CB 0.594 69.443 68.868 -0.033 0.000 0.954 78 T HN 0.077 nan 8.240 nan 0.000 0.438 79 F N 2.455 122.428 119.950 0.039 0.000 2.467 79 F HA 0.378 4.905 4.527 0.000 0.000 0.362 79 F C 1.040 176.851 175.800 0.019 0.000 1.090 79 F CA -0.441 57.583 58.000 0.040 0.000 1.202 79 F CB 0.697 39.739 39.000 0.069 0.000 1.113 79 F HN 0.481 nan 8.300 nan 0.000 0.541 80 E N 1.704 121.983 120.200 0.132 0.000 2.256 80 E HA 0.555 4.906 4.350 0.000 0.000 0.267 80 E C 0.481 177.131 176.600 0.083 0.000 0.892 80 E CA -0.144 56.305 56.400 0.080 0.000 0.775 80 E CB 1.644 31.355 29.700 0.018 0.000 1.207 80 E HN 0.762 nan 8.360 nan 0.000 0.420 81 G N 2.096 110.934 108.800 0.064 0.000 2.550 81 G HA2 -0.264 3.696 3.960 0.000 0.000 0.277 81 G HA3 -0.264 3.696 3.960 0.000 0.000 0.277 81 G C -0.360 174.578 174.900 0.064 0.000 1.190 81 G CA 0.123 45.254 45.100 0.051 0.000 0.971 81 G HN 0.576 nan 8.290 nan 0.000 0.559 82 T N 1.397 115.980 114.554 0.049 0.000 2.770 82 T HA 0.621 4.971 4.350 0.000 0.000 0.283 82 T C 0.038 174.754 174.700 0.027 0.000 0.988 82 T CA 0.297 62.425 62.100 0.047 0.000 0.957 82 T CB 1.445 70.334 68.868 0.034 0.000 0.930 82 T HN 0.703 nan 8.240 nan 0.000 0.443 83 T N 3.512 118.088 114.554 0.036 0.000 2.806 83 T HA 0.592 4.942 4.350 0.000 0.000 0.290 83 T C 0.337 174.919 174.700 -0.196 0.000 0.966 83 T CA -0.609 61.449 62.100 -0.070 0.000 1.060 83 T CB 0.775 69.668 68.868 0.042 0.000 0.927 83 T HN 0.705 nan 8.240 nan 0.000 0.485 84 S N 2.150 117.601 115.700 -0.414 0.000 2.740 84 S HA 0.899 5.369 4.470 0.000 0.000 0.300 84 S C -1.498 172.671 174.600 -0.719 0.000 1.147 84 S CA -0.903 57.106 58.200 -0.318 0.000 0.871 84 S CB 1.265 64.428 63.200 -0.062 0.000 1.173 84 S HN 0.443 nan 8.310 nan 0.000 0.510 85 F N -0.387 119.655 119.950 0.154 0.000 2.608 85 F HA 0.661 5.188 4.527 0.000 0.000 0.309 85 F C 0.728 176.652 175.800 0.207 0.000 1.103 85 F CA -0.577 57.531 58.000 0.180 0.000 0.954 85 F CB 1.807 40.949 39.000 0.236 0.000 1.267 85 F HN 0.990 nan 8.300 nan 0.000 0.444 86 G N 0.535 109.525 108.800 0.317 0.000 2.527 86 G HA2 0.233 4.193 3.960 0.000 0.000 0.248 86 G HA3 0.233 4.193 3.960 0.000 0.000 0.248 86 G C -1.671 173.422 174.900 0.321 0.000 1.231 86 G CA -0.224 45.017 45.100 0.234 0.000 0.838 86 G HN 0.657 nan 8.290 nan 0.000 0.570 87 Y N 1.121 121.460 120.300 0.064 0.000 2.316 87 Y HA 0.547 5.097 4.550 0.000 0.000 0.331 87 Y C 0.354 176.258 175.900 0.006 0.000 1.083 87 Y CA -0.204 57.845 58.100 -0.084 0.000 1.206 87 Y CB 0.884 39.124 38.460 -0.366 0.000 1.195 87 Y HN 0.540 nan 8.280 nan 0.000 0.497 88 K N 4.358 124.395 120.400 -0.606 0.000 2.598 88 K HA 0.193 4.513 4.320 0.000 0.000 0.271 88 K C -1.703 174.844 176.600 -0.088 0.000 0.947 88 K CA -0.637 55.410 56.287 -0.400 0.000 0.854 88 K CB 1.318 33.729 32.500 -0.149 0.000 1.401 88 K HN 0.748 nan 8.250 nan 0.000 0.415 89 E N 4.427 124.590 120.200 -0.061 0.000 2.003 89 E HA 0.151 4.501 4.350 0.000 0.000 0.279 89 E C -0.756 176.052 176.600 0.346 0.000 1.132 89 E CA -0.143 56.389 56.400 0.220 0.000 0.888 89 E CB 0.429 30.212 29.700 0.139 0.000 1.056 89 E HN 0.400 nan 8.360 nan 0.000 0.399 90 W N 2.564 123.898 121.300 0.057 0.000 2.959 90 W HA 0.314 4.974 4.660 0.000 0.000 0.358 90 W C -0.347 176.147 176.519 -0.040 0.000 1.228 90 W CA -0.961 56.385 57.345 0.002 0.000 1.183 90 W CB 0.115 29.568 29.460 -0.012 0.000 1.467 90 W HN 0.089 nan 8.180 nan 0.000 0.578 91 K N 1.236 121.473 120.400 -0.271 0.000 2.426 91 K HA 0.311 4.631 4.320 0.000 0.000 0.193 91 K C 1.157 177.262 176.600 -0.825 0.000 1.028 91 K CA 0.907 56.933 56.287 -0.436 0.000 1.047 91 K CB 0.156 32.559 32.500 -0.162 0.000 0.821 91 K HN 0.881 nan 8.250 nan 0.000 0.513 92 G N 2.752 110.521 108.800 -1.719 0.000 2.681 92 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 92 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 92 G C -2.799 171.547 174.900 -0.923 0.000 1.353 92 G CA -0.696 43.404 45.100 -1.666 0.000 0.872 92 G HN 0.062 nan 8.290 nan 0.000 0.557 93 P HA 0.440 nan 4.420 nan 0.000 0.279 93 P C 1.138 178.090 177.300 -0.579 0.000 1.252 93 P CA -0.604 61.955 63.100 -0.902 0.000 0.811 93 P CB 0.927 31.806 31.700 -1.368 0.000 1.035 94 L N 0.299 121.166 121.223 -0.593 0.000 2.179 94 L HA 0.147 4.487 4.340 0.000 0.000 0.208 94 L C 1.070 177.783 176.870 -0.261 0.000 1.096 94 L CA 1.088 55.672 54.840 -0.427 0.000 0.779 94 L CB -0.218 41.259 42.059 -0.970 0.000 0.922 94 L HN 0.308 nan 8.230 nan 0.000 0.443 95 I N -0.666 119.658 120.570 -0.411 0.000 2.619 95 I HA 0.333 4.503 4.170 0.000 0.000 0.292 95 I C -0.407 175.543 176.117 -0.279 0.000 1.100 95 I CA -0.578 60.553 61.300 -0.282 0.000 1.043 95 I CB 2.569 40.392 38.000 -0.296 0.000 1.239 95 I HN -0.041 nan 8.210 nan 0.000 0.420 96 R N 5.640 125.994 120.500 -0.243 0.000 2.483 96 R HA 0.569 4.909 4.340 0.000 0.000 0.303 96 R C -1.836 174.384 176.300 -0.133 0.000 0.987 96 R CA -0.374 55.659 56.100 -0.112 0.000 0.881 96 R CB 1.248 31.518 30.300 -0.050 0.000 1.177 96 R HN 0.372 nan 8.270 nan 0.000 0.451 97 F N 1.645 121.693 119.950 0.164 0.000 2.375 97 F HA 0.802 5.329 4.527 0.000 0.000 0.317 97 F C 1.121 177.036 175.800 0.192 0.000 1.124 97 F CA 0.155 58.286 58.000 0.220 0.000 1.050 97 F CB 2.092 41.306 39.000 0.356 0.000 1.314 97 F HN 0.690 nan 8.300 nan 0.000 0.511 98 G N -0.663 108.392 108.800 0.425 0.000 2.429 98 G HA2 0.541 4.501 3.960 0.000 0.000 0.300 98 G HA3 0.541 4.501 3.960 0.000 0.000 0.300 98 G C -0.989 174.049 174.900 0.230 0.000 1.598 98 G CA 0.010 45.279 45.100 0.281 0.000 0.863 98 G HN 1.271 nan 8.290 nan 0.000 0.614 99 G N -0.053 108.857 108.800 0.183 0.000 2.334 99 G HA2 0.454 4.414 3.960 0.000 0.000 0.315 99 G HA3 0.454 4.414 3.960 0.000 0.000 0.315 99 G C -1.322 173.653 174.900 0.125 0.000 1.284 99 G CA -0.560 44.623 45.100 0.137 0.000 0.985 99 G HN 0.777 nan 8.290 nan 0.000 0.504 100 K N 0.021 120.478 120.400 0.094 0.000 2.426 100 K HA 0.560 4.880 4.320 0.000 0.000 0.251 100 K C -0.887 175.751 176.600 0.064 0.000 0.941 100 K CA -0.685 55.651 56.287 0.081 0.000 0.808 100 K CB 1.934 34.473 32.500 0.066 0.000 1.265 100 K HN 0.542 nan 8.250 nan 0.000 0.432 101 D N 1.276 121.713 120.400 0.062 0.000 2.751 101 D HA -0.182 4.458 4.640 0.000 0.000 0.233 101 D C -0.453 175.859 176.300 0.021 0.000 1.149 101 D CA 0.990 55.015 54.000 0.042 0.000 0.682 101 D CB -1.183 39.637 40.800 0.033 0.000 1.068 101 D HN 0.352 nan 8.370 nan 0.000 0.429 102 L N -0.379 120.851 121.223 0.011 0.000 2.399 102 L HA 0.447 4.787 4.340 0.000 0.000 0.266 102 L C 1.013 177.816 176.870 -0.112 0.000 1.114 102 L CA -0.105 54.705 54.840 -0.050 0.000 0.804 102 L CB 1.235 43.248 42.059 -0.077 0.000 1.146 102 L HN -0.186 nan 8.230 nan 0.000 0.451 103 T N 1.553 116.029 114.554 -0.129 0.000 2.847 103 T HA 0.516 4.866 4.350 0.000 0.000 0.291 103 T C -0.521 174.066 174.700 -0.188 0.000 0.998 103 T CA -0.394 61.622 62.100 -0.141 0.000 0.967 103 T CB 1.617 70.445 68.868 -0.067 0.000 0.954 103 T HN 0.207 nan 8.240 nan 0.000 0.441 104 V N 3.101 122.831 119.914 -0.306 0.000 2.487 104 V HA 0.845 4.965 4.120 0.000 0.000 0.298 104 V C 0.214 176.292 176.094 -0.026 0.000 1.028 104 V CA -0.502 61.666 62.300 -0.220 0.000 0.860 104 V CB 1.865 33.347 31.823 -0.569 0.000 0.991 104 V HN 0.948 nan 8.190 nan 0.000 0.427 105 T N 4.515 119.125 114.554 0.094 0.000 2.754 105 T HA 0.653 5.003 4.350 0.000 0.000 0.296 105 T C -1.567 173.242 174.700 0.183 0.000 1.205 105 T CA -0.667 61.499 62.100 0.112 0.000 1.009 105 T CB 1.761 70.664 68.868 0.059 0.000 1.368 105 T HN 0.420 nan 8.240 nan 0.000 0.509 106 M N 2.153 121.827 119.600 0.123 0.000 2.383 106 M HA 0.628 5.108 4.480 0.000 0.000 0.325 106 M C 0.314 176.668 176.300 0.090 0.000 1.092 106 M CA -0.779 54.602 55.300 0.135 0.000 0.961 106 M CB 1.005 33.651 32.600 0.077 0.000 1.672 106 M HN 0.808 nan 8.290 nan 0.000 0.438 107 A N 1.496 124.371 122.820 0.092 0.000 2.346 107 A HA 0.174 4.494 4.320 0.000 0.000 0.252 107 A C 0.118 177.731 177.584 0.047 0.000 1.089 107 A CA -0.250 51.820 52.037 0.054 0.000 0.797 107 A CB 0.066 19.093 19.000 0.044 0.000 1.047 107 A HN 0.814 nan 8.150 nan 0.000 0.494 108 D N 0.384 120.803 120.400 0.032 0.000 2.662 108 D HA 0.215 4.855 4.640 0.000 0.000 0.237 108 D C 1.454 177.772 176.300 0.031 0.000 1.154 108 D CA 2.120 56.137 54.000 0.028 0.000 0.861 108 D CB -0.185 40.626 40.800 0.019 0.000 1.146 108 D HN 1.305 nan 8.370 nan 0.000 0.518 109 G N 2.491 111.309 108.800 0.031 0.000 2.175 109 G HA2 -0.211 3.749 3.960 0.000 0.000 0.265 109 G HA3 -0.211 3.749 3.960 0.000 0.000 0.265 109 G C 0.558 175.481 174.900 0.038 0.000 0.979 109 G CA 0.685 45.804 45.100 0.031 0.000 0.663 109 G HN 0.926 nan 8.290 nan 0.000 0.533 110 A N -1.283 121.566 122.820 0.049 0.000 2.313 110 A HA 0.854 5.174 4.320 0.000 0.000 0.261 110 A C 0.320 177.936 177.584 0.053 0.000 1.090 110 A CA 0.436 52.511 52.037 0.064 0.000 0.807 110 A CB 1.659 20.719 19.000 0.100 0.000 1.055 110 A HN 1.711 nan 8.150 nan 0.000 0.492 111 V N 1.071 121.020 119.914 0.060 0.000 3.048 111 V HA 0.488 4.608 4.120 0.000 0.000 0.303 111 V C -1.375 174.757 176.094 0.063 0.000 1.214 111 V CA -0.600 61.727 62.300 0.045 0.000 0.984 111 V CB 1.994 33.847 31.823 0.049 0.000 1.054 111 V HN 0.729 nan 8.190 nan 0.000 0.430 112 I N 4.721 125.328 120.570 0.062 0.000 2.328 112 I HA 0.434 4.604 4.170 0.000 0.000 0.287 112 I C -0.973 175.312 176.117 0.281 0.000 1.012 112 I CA -0.219 61.183 61.300 0.169 0.000 1.195 112 I CB 1.360 39.444 38.000 0.140 0.000 1.350 112 I HN 0.534 nan 8.210 nan 0.000 0.464 113 D N 4.962 125.548 120.400 0.309 0.000 2.414 113 D HA 0.306 4.946 4.640 0.000 0.000 0.232 113 D C 0.917 177.480 176.300 0.438 0.000 1.070 113 D CA -0.439 53.720 54.000 0.265 0.000 0.839 113 D CB 1.949 42.846 40.800 0.162 0.000 1.079 113 D HN 0.630 nan 8.370 nan 0.000 0.521 114 G N 2.697 111.696 108.800 0.332 0.000 2.880 114 G HA2 -0.082 3.878 3.960 0.000 0.000 0.209 114 G HA3 -0.082 3.878 3.960 0.000 0.000 0.209 114 G C 0.619 175.680 174.900 0.269 0.000 1.157 114 G CA 0.012 45.324 45.100 0.352 0.000 0.779 114 G HN 0.668 nan 8.290 nan 0.000 0.539 115 D N -0.165 120.322 120.400 0.145 0.000 2.755 115 D HA -0.139 4.501 4.640 0.000 0.000 0.227 115 D C 1.637 177.907 176.300 -0.051 0.000 1.211 115 D CA 0.853 54.877 54.000 0.039 0.000 0.663 115 D CB -1.132 39.734 40.800 0.109 0.000 0.983 115 D HN 0.238 nan 8.370 nan 0.000 0.407 116 G N 0.248 108.816 108.800 -0.387 0.000 2.471 116 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 116 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 116 G C 1.658 175.699 174.900 -1.433 0.000 1.125 116 G CA 1.012 45.668 45.100 -0.741 0.000 0.775 116 G HN 0.664 nan 8.290 nan 0.000 0.548 117 S N 0.911 115.733 115.700 -1.463 0.000 2.423 117 S HA -0.197 4.273 4.470 0.000 0.000 0.238 117 S C 2.170 176.629 174.600 -0.234 0.000 1.028 117 S CA 1.240 59.053 58.200 -0.645 0.000 1.000 117 S CB -0.383 62.688 63.200 -0.215 0.000 0.797 117 S HN 0.512 nan 8.310 nan 0.000 0.487 118 R N -0.541 119.819 120.500 -0.234 0.000 2.189 118 R HA 0.055 4.395 4.340 0.000 0.000 0.223 118 R C 1.818 177.994 176.300 -0.207 0.000 1.092 118 R CA 1.499 57.401 56.100 -0.330 0.000 0.989 118 R CB -0.174 29.791 30.300 -0.559 0.000 0.876 118 R HN 0.616 nan 8.270 nan 0.000 0.457 119 W N -1.036 120.274 121.300 0.016 0.000 2.792 119 W HA 0.097 4.757 4.660 0.000 0.000 0.262 119 W C -0.028 176.614 176.519 0.205 0.000 1.212 119 W CA -0.830 56.611 57.345 0.161 0.000 1.433 119 W CB -0.068 29.466 29.460 0.124 0.000 1.004 119 W HN -0.020 nan 8.180 nan 0.000 0.608 120 W N 3.825 125.316 121.300 0.319 0.000 2.385 120 W HA 0.025 4.685 4.660 0.000 0.000 0.336 120 W C 0.523 177.122 176.519 0.132 0.000 1.351 120 W CA 0.258 57.716 57.345 0.188 0.000 1.295 120 W CB -0.327 29.216 29.460 0.138 0.000 1.239 120 W HN 0.117 nan 8.180 nan 0.000 0.565 121 D N -0.809 119.787 120.400 0.326 0.000 2.785 121 D HA 0.086 4.726 4.640 0.000 0.000 0.324 121 D C 0.501 176.857 176.300 0.094 0.000 1.523 121 D CA -0.315 53.795 54.000 0.184 0.000 0.789 121 D CB -0.190 40.706 40.800 0.160 0.000 1.171 121 D HN 0.164 nan 8.370 nan 0.000 0.447 122 S N -0.397 115.341 115.700 0.063 0.000 3.011 122 S HA -0.266 4.204 4.470 0.000 0.000 0.278 122 S C 1.190 175.678 174.600 -0.186 0.000 1.300 122 S CA 1.595 59.760 58.200 -0.059 0.000 1.248 122 S CB -1.001 62.161 63.200 -0.064 0.000 1.517 122 S HN 0.571 nan 8.310 nan 0.000 0.685 123 K N 0.589 120.964 120.400 -0.042 0.000 2.367 123 K HA 0.347 4.667 4.320 0.000 0.000 0.195 123 K C 1.761 178.432 176.600 0.119 0.000 1.060 123 K CA 0.446 56.712 56.287 -0.036 0.000 1.022 123 K CB 0.357 32.869 32.500 0.021 0.000 0.894 123 K HN 0.451 nan 8.250 nan 0.000 0.540 124 G N 2.051 110.964 108.800 0.189 0.000 2.672 124 G HA2 -0.456 3.504 3.960 0.000 0.000 0.324 124 G HA3 -0.456 3.504 3.960 0.000 0.000 0.324 124 G C 1.029 176.015 174.900 0.145 0.000 1.286 124 G CA 1.700 46.923 45.100 0.204 0.000 1.004 124 G HN 0.337 nan 8.290 nan 0.000 0.548 125 T N -1.802 112.822 114.554 0.117 0.000 3.113 125 T HA 0.114 4.464 4.350 0.000 0.000 0.256 125 T C 1.647 176.398 174.700 0.084 0.000 1.131 125 T CA 1.572 63.716 62.100 0.074 0.000 1.074 125 T CB -0.126 68.765 68.868 0.039 0.000 0.944 125 T HN 0.530 nan 8.240 nan 0.000 0.516 126 N N 0.745 119.513 118.700 0.114 0.000 2.353 126 N HA 0.459 5.199 4.740 0.000 0.000 0.185 126 N C 0.712 176.265 175.510 0.072 0.000 1.098 126 N CA 0.219 53.325 53.050 0.094 0.000 0.872 126 N CB 0.558 39.114 38.487 0.116 0.000 0.970 126 N HN 0.627 nan 8.380 nan 0.000 0.467 127 G N -1.831 107.014 108.800 0.075 0.000 2.323 127 G HA2 0.428 4.388 3.960 0.000 0.000 0.291 127 G HA3 0.428 4.388 3.960 0.000 0.000 0.291 127 G C -0.091 174.858 174.900 0.081 0.000 1.278 127 G CA -0.355 44.785 45.100 0.066 0.000 0.860 127 G HN 0.305 nan 8.290 nan 0.000 0.504 128 G N -0.317 108.529 108.800 0.076 0.000 2.550 128 G HA2 -0.200 3.760 3.960 0.000 0.000 0.277 128 G HA3 -0.200 3.760 3.960 0.000 0.000 0.277 128 G C 0.380 175.351 174.900 0.119 0.000 1.190 128 G CA 0.736 45.892 45.100 0.094 0.000 0.971 128 G HN 0.961 nan 8.290 nan 0.000 0.559 129 K N 0.881 121.377 120.400 0.161 0.000 2.355 129 K HA 0.403 4.723 4.320 0.000 0.000 0.270 129 K C 0.320 177.041 176.600 0.201 0.000 1.003 129 K CA 0.495 56.906 56.287 0.206 0.000 0.957 129 K CB 0.304 32.984 32.500 0.300 0.000 0.939 129 K HN 0.457 nan 8.250 nan 0.000 0.482 130 T N 3.845 118.514 114.554 0.192 0.000 2.814 130 T HA 0.135 4.485 4.350 0.000 0.000 0.297 130 T C -0.278 174.522 174.700 0.166 0.000 0.956 130 T CA -0.147 62.038 62.100 0.141 0.000 1.123 130 T CB 0.288 69.228 68.868 0.119 0.000 0.902 130 T HN 0.314 nan 8.240 nan 0.000 0.528 131 K N 4.672 125.071 120.400 -0.002 0.000 2.397 131 K HA 0.445 4.765 4.320 0.000 0.000 0.253 131 K C -2.703 173.630 176.600 -0.445 0.000 0.932 131 K CA -2.126 54.007 56.287 -0.257 0.000 0.795 131 K CB 2.140 34.556 32.500 -0.141 0.000 1.159 131 K HN 0.312 nan 8.250 nan 0.000 0.424 132 P HA 0.135 nan 4.420 nan 0.000 0.284 132 P C -0.842 176.099 177.300 -0.598 0.000 1.253 132 P CA -0.576 62.044 63.100 -0.801 0.000 0.800 132 P CB 0.840 31.840 31.700 -1.167 0.000 0.961 133 K N 2.220 122.324 120.400 -0.493 0.000 2.380 133 K HA 0.038 4.358 4.320 0.000 0.000 0.267 133 K C 0.631 177.012 176.600 -0.366 0.000 0.990 133 K CA 0.184 56.286 56.287 -0.309 0.000 0.946 133 K CB 0.125 32.510 32.500 -0.192 0.000 0.937 133 K HN 0.481 nan 8.250 nan 0.000 0.491 134 F N 1.364 121.095 119.950 -0.364 0.000 2.231 134 F HA 0.175 4.702 4.527 0.000 0.000 0.267 134 F C 0.846 176.471 175.800 -0.291 0.000 1.108 134 F CA 0.421 58.194 58.000 -0.378 0.000 1.098 134 F CB 0.267 39.100 39.000 -0.280 0.000 1.088 134 F HN 0.410 nan 8.300 nan 0.000 0.541 135 M N 0.792 120.378 119.600 -0.022 0.000 2.167 135 M HA 0.291 4.771 4.480 0.000 0.000 0.333 135 M C -2.064 174.364 176.300 0.214 0.000 1.030 135 M CA -0.724 54.572 55.300 -0.007 0.000 0.963 135 M CB 0.934 33.645 32.600 0.184 0.000 1.589 135 M HN 0.095 nan 8.290 nan 0.000 0.431 136 Y N 6.075 126.306 120.300 -0.114 0.000 2.434 136 Y HA 0.371 4.921 4.550 0.000 0.000 0.341 136 Y C -0.089 175.798 175.900 -0.021 0.000 0.965 136 Y CA -0.991 56.922 58.100 -0.312 0.000 1.205 136 Y CB 0.500 38.587 38.460 -0.622 0.000 1.121 136 Y HN 0.585 nan 8.280 nan 0.000 0.507 137 I N 5.568 126.248 120.570 0.183 0.000 2.243 137 I HA 0.177 4.347 4.170 0.000 0.000 0.289 137 I C 0.007 176.302 176.117 0.297 0.000 1.140 137 I CA 0.164 61.579 61.300 0.193 0.000 1.289 137 I CB -0.353 37.587 38.000 -0.100 0.000 1.498 137 I HN 0.553 nan 8.210 nan 0.000 0.561 138 H N 3.737 122.895 119.070 0.147 0.000 2.621 138 H HA 0.239 4.795 4.556 0.000 0.000 0.360 138 H C -0.342 175.056 175.328 0.116 0.000 1.163 138 H CA -1.223 54.865 56.048 0.066 0.000 1.194 138 H CB 1.545 31.312 29.762 0.009 0.000 1.649 138 H HN 0.371 nan 8.280 nan 0.000 0.532 139 D N 0.923 121.438 120.400 0.192 0.000 2.723 139 D HA -0.147 4.493 4.640 0.000 0.000 0.236 139 D C -0.876 175.523 176.300 0.166 0.000 1.138 139 D CA 0.479 54.567 54.000 0.146 0.000 0.676 139 D CB -1.249 39.641 40.800 0.150 0.000 1.069 139 D HN 0.063 nan 8.370 nan 0.000 0.430 140 V N 0.211 120.226 119.914 0.168 0.000 2.604 140 V HA 0.524 4.644 4.120 0.000 0.000 0.305 140 V C 0.174 176.354 176.094 0.143 0.000 1.043 140 V CA -0.543 61.872 62.300 0.192 0.000 0.888 140 V CB 2.540 34.529 31.823 0.276 0.000 0.995 140 V HN 0.004 nan 8.190 nan 0.000 0.429 141 E N 1.990 122.271 120.200 0.134 0.000 2.367 141 E HA 0.540 4.890 4.350 0.000 0.000 0.273 141 E C -0.919 175.751 176.600 0.116 0.000 0.903 141 E CA -0.732 55.732 56.400 0.107 0.000 0.764 141 E CB 1.273 31.021 29.700 0.079 0.000 1.252 141 E HN 0.635 nan 8.360 nan 0.000 0.446 142 D N 0.442 120.912 120.400 0.116 0.000 2.689 142 D HA -0.153 4.487 4.640 0.000 0.000 0.237 142 D C -0.812 175.568 176.300 0.134 0.000 1.148 142 D CA 1.080 55.152 54.000 0.121 0.000 0.656 142 D CB -1.270 39.582 40.800 0.086 0.000 1.050 142 D HN 0.233 nan 8.370 nan 0.000 0.426 143 S N -0.831 114.978 115.700 0.182 0.000 2.599 143 S HA 0.722 5.192 4.470 0.000 0.000 0.294 143 S C 0.028 174.781 174.600 0.255 0.000 1.094 143 S CA -0.623 57.680 58.200 0.171 0.000 0.931 143 S CB 2.696 66.009 63.200 0.188 0.000 1.093 143 S HN 0.072 nan 8.310 nan 0.000 0.488 144 T N 2.425 117.067 114.554 0.146 0.000 2.841 144 T HA 0.580 4.930 4.350 0.000 0.000 0.285 144 T C -1.417 173.347 174.700 0.105 0.000 0.991 144 T CA -0.261 61.968 62.100 0.214 0.000 0.966 144 T CB 0.179 69.112 68.868 0.109 0.000 0.962 144 T HN 0.326 nan 8.240 nan 0.000 0.438 145 F N 3.798 123.855 119.950 0.178 0.000 2.427 145 F HA 0.530 5.057 4.527 0.000 0.000 0.346 145 F C 0.589 176.582 175.800 0.322 0.000 1.120 145 F CA -1.192 56.950 58.000 0.237 0.000 1.033 145 F CB 1.359 40.592 39.000 0.388 0.000 1.126 145 F HN 0.356 nan 8.300 nan 0.000 0.462 146 K N 0.737 121.324 120.400 0.312 0.000 2.443 146 K HA 0.701 5.021 4.320 0.000 0.000 0.252 146 K C 0.390 177.077 176.600 0.144 0.000 0.933 146 K CA -0.850 55.586 56.287 0.248 0.000 0.792 146 K CB 2.002 34.590 32.500 0.146 0.000 1.185 146 K HN 0.754 nan 8.250 nan 0.000 0.425 147 G N 2.640 111.528 108.800 0.147 0.000 2.153 147 G HA2 -0.214 3.746 3.960 0.000 0.000 0.252 147 G HA3 -0.214 3.746 3.960 0.000 0.000 0.252 147 G C 0.166 175.024 174.900 -0.069 0.000 0.994 147 G CA -0.064 45.070 45.100 0.057 0.000 0.698 147 G HN 0.604 nan 8.290 nan 0.000 0.521 148 I N 0.884 121.273 120.570 -0.301 0.000 2.742 148 I HA 0.064 4.234 4.170 0.000 0.000 0.287 148 I C 0.580 176.477 176.117 -0.366 0.000 1.186 148 I CA 0.135 61.130 61.300 -0.509 0.000 1.417 148 I CB 0.190 37.506 38.000 -1.139 0.000 1.377 148 I HN 0.248 nan 8.210 nan 0.000 0.556 149 N N 7.743 126.325 118.700 -0.196 0.000 2.443 149 N HA 0.558 5.298 4.740 0.000 0.000 0.269 149 N C -1.094 174.376 175.510 -0.066 0.000 0.985 149 N CA -0.348 52.647 53.050 -0.091 0.000 0.921 149 N CB 1.011 39.477 38.487 -0.035 0.000 1.195 149 N HN 0.456 nan 8.380 nan 0.000 0.492 150 I N 1.830 122.370 120.570 -0.050 0.000 2.608 150 I HA 0.413 4.583 4.170 0.000 0.000 0.295 150 I C -0.524 175.559 176.117 -0.057 0.000 1.049 150 I CA -0.899 60.376 61.300 -0.041 0.000 1.063 150 I CB 2.226 40.173 38.000 -0.088 0.000 1.248 150 I HN 0.415 nan 8.210 nan 0.000 0.424 151 K N 5.265 125.632 120.400 -0.054 0.000 2.468 151 K HA 0.418 4.738 4.320 0.000 0.000 0.252 151 K C -1.001 175.568 176.600 -0.050 0.000 0.932 151 K CA -0.486 55.786 56.287 -0.025 0.000 0.794 151 K CB 1.282 33.802 32.500 0.033 0.000 1.241 151 K HN 0.594 nan 8.250 nan 0.000 0.428 152 N N 2.071 120.785 118.700 0.023 0.000 2.641 152 N HA -0.149 4.591 4.740 0.000 0.000 0.267 152 N C -1.029 174.448 175.510 -0.054 0.000 1.087 152 N CA 1.593 54.717 53.050 0.122 0.000 0.731 152 N CB -1.332 37.187 38.487 0.054 0.000 0.886 152 N HN 0.882 nan 8.380 nan 0.000 0.547 153 T N -2.780 111.684 114.554 -0.149 0.000 2.907 153 T HA 0.398 4.748 4.350 0.000 0.000 0.298 153 T C -1.226 173.468 174.700 -0.010 0.000 1.017 153 T CA -1.586 60.299 62.100 -0.358 0.000 1.118 153 T CB 2.038 70.526 68.868 -0.633 0.000 0.948 153 T HN -0.116 nan 8.240 nan 0.000 0.531 154 P HA -0.065 nan 4.420 nan 0.000 0.215 154 P C 1.036 178.422 177.300 0.142 0.000 1.157 154 P CA 1.260 64.265 63.100 -0.158 0.000 0.868 154 P CB -0.037 31.177 31.700 -0.810 0.000 0.788 155 V N -5.596 114.295 119.914 -0.038 0.000 6.890 155 V HA 0.333 4.453 4.120 0.000 0.000 0.285 155 V C -0.488 175.563 176.094 -0.071 0.000 1.685 155 V CA -0.849 61.437 62.300 -0.023 0.000 0.613 155 V CB -0.830 30.959 31.823 -0.055 0.000 1.612 155 V HN -0.311 nan 8.190 nan 0.000 0.363 156 Q N 0.876 120.630 119.800 -0.076 0.000 2.361 156 Q HA 0.595 4.935 4.340 0.000 0.000 0.276 156 Q C 0.859 176.822 176.000 -0.062 0.000 1.022 156 Q CA 0.731 56.491 55.803 -0.072 0.000 0.898 156 Q CB 1.029 29.744 28.738 -0.038 0.000 1.246 156 Q HN 0.812 nan 8.270 nan 0.000 0.410 157 A N 3.572 126.329 122.820 -0.105 0.000 1.831 157 A HA 0.090 4.410 4.320 0.000 0.000 0.213 157 A C 0.328 177.951 177.584 0.065 0.000 1.223 157 A CA 0.771 52.738 52.037 -0.117 0.000 0.604 157 A CB 0.302 19.157 19.000 -0.242 0.000 0.878 157 A HN 0.637 nan 8.150 nan 0.000 0.450 158 I N 0.162 120.707 120.570 -0.042 0.000 2.418 158 I HA 0.365 4.535 4.170 0.000 0.000 0.287 158 I C -0.265 175.898 176.117 0.077 0.000 1.008 158 I CA -0.122 61.198 61.300 0.034 0.000 1.104 158 I CB 1.002 38.946 38.000 -0.093 0.000 1.264 158 I HN 0.165 nan 8.210 nan 0.000 0.438 159 S N 6.063 121.850 115.700 0.145 0.000 2.422 159 S HA 0.609 5.079 4.470 0.000 0.000 0.308 159 S C -0.597 174.104 174.600 0.168 0.000 1.097 159 S CA -0.391 57.889 58.200 0.134 0.000 1.099 159 S CB 0.706 63.972 63.200 0.110 0.000 0.976 159 S HN 0.329 nan 8.310 nan 0.000 0.471 160 V N 6.569 126.548 119.914 0.109 0.000 2.347 160 V HA 0.457 4.577 4.120 0.000 0.000 0.280 160 V C -0.288 175.798 176.094 -0.014 0.000 1.021 160 V CA -0.441 61.902 62.300 0.072 0.000 0.847 160 V CB 1.287 33.120 31.823 0.017 0.000 0.990 160 V HN 0.874 nan 8.190 nan 0.000 0.444 161 Q N 3.896 123.688 119.800 -0.014 0.000 2.616 161 Q HA 0.751 5.091 4.340 0.000 0.000 0.250 161 Q C -0.509 175.455 176.000 -0.060 0.000 0.991 161 Q CA -0.153 55.549 55.803 -0.169 0.000 0.707 161 Q CB 2.201 30.645 28.738 -0.490 0.000 1.247 161 Q HN 0.903 nan 8.270 nan 0.000 0.491 162 A N 1.056 123.846 122.820 -0.050 0.000 2.602 162 A HA 0.881 5.201 4.320 0.000 0.000 0.290 162 A C -0.969 176.598 177.584 -0.029 0.000 1.114 162 A CA -0.601 51.431 52.037 -0.009 0.000 0.683 162 A CB 2.053 21.063 19.000 0.015 0.000 1.281 162 A HN 0.268 nan 8.150 nan 0.000 0.416 163 T N 1.581 116.137 114.554 0.004 0.000 2.841 163 T HA 0.527 4.877 4.350 0.000 0.000 0.285 163 T C -0.167 174.550 174.700 0.030 0.000 0.991 163 T CA -0.060 62.039 62.100 -0.002 0.000 0.966 163 T CB 0.921 69.796 68.868 0.011 0.000 0.962 163 T HN 1.246 nan 8.240 nan 0.000 0.438 164 N N 1.743 120.457 118.700 0.023 0.000 2.671 164 N HA -0.158 4.582 4.740 0.000 0.000 0.261 164 N C -0.497 175.076 175.510 0.105 0.000 1.053 164 N CA 0.781 53.886 53.050 0.092 0.000 0.732 164 N CB -1.213 37.340 38.487 0.110 0.000 0.887 164 N HN 0.646 nan 8.380 nan 0.000 0.546 165 V N -0.630 119.310 119.914 0.043 0.000 2.680 165 V HA 0.665 4.785 4.120 0.000 0.000 0.309 165 V C -0.036 176.051 176.094 -0.012 0.000 1.052 165 V CA -0.878 61.478 62.300 0.094 0.000 0.908 165 V CB 2.114 33.991 31.823 0.090 0.000 1.001 165 V HN 0.302 nan 8.190 nan 0.000 0.431 166 H N 4.813 123.999 119.070 0.193 0.000 2.511 166 H HA 0.554 5.110 4.556 0.000 0.000 0.328 166 H C -1.036 174.372 175.328 0.133 0.000 1.044 166 H CA -0.426 55.712 56.048 0.149 0.000 1.212 166 H CB 2.067 31.891 29.762 0.103 0.000 1.428 166 H HN 0.605 nan 8.280 nan 0.000 0.483 167 L N 4.346 125.592 121.223 0.037 0.000 2.313 167 L HA 0.294 4.634 4.340 0.000 0.000 0.273 167 L C -0.259 176.547 176.870 -0.108 0.000 1.028 167 L CA -0.697 54.052 54.840 -0.152 0.000 0.871 167 L CB 0.349 41.990 42.059 -0.696 0.000 1.242 167 L HN 0.415 nan 8.230 nan 0.000 0.434 168 N N 2.354 121.186 118.700 0.220 0.000 2.362 168 N HA 0.249 4.989 4.740 0.000 0.000 0.298 168 N C -0.312 175.396 175.510 0.330 0.000 1.048 168 N CA -0.569 52.593 53.050 0.188 0.000 0.858 168 N CB 1.612 40.190 38.487 0.152 0.000 1.218 168 N HN 0.389 nan 8.380 nan 0.000 0.488 169 D N 0.313 120.843 120.400 0.216 0.000 2.772 169 D HA -0.206 4.434 4.640 0.000 0.000 0.233 169 D C -0.583 175.916 176.300 0.332 0.000 1.143 169 D CA 0.879 55.007 54.000 0.213 0.000 0.700 169 D CB -1.373 39.511 40.800 0.138 0.000 1.076 169 D HN 0.306 nan 8.370 nan 0.000 0.430 170 F N 0.506 120.532 119.950 0.126 0.000 2.459 170 F HA 0.275 4.802 4.527 0.000 0.000 0.346 170 F C 1.553 177.425 175.800 0.120 0.000 1.128 170 F CA -0.003 58.090 58.000 0.155 0.000 1.268 170 F CB 0.907 40.075 39.000 0.280 0.000 1.161 170 F HN -0.322 nan 8.300 nan 0.000 0.583 171 T N 5.209 119.870 114.554 0.178 0.000 2.847 171 T HA 0.550 4.900 4.350 0.000 0.000 0.291 171 T C -0.245 174.494 174.700 0.065 0.000 0.998 171 T CA -0.378 61.794 62.100 0.119 0.000 0.967 171 T CB 0.529 69.436 68.868 0.065 0.000 0.954 171 T HN 0.275 nan 8.240 nan 0.000 0.441 172 I N 3.355 123.962 120.570 0.062 0.000 2.428 172 I HA 0.249 4.419 4.170 0.000 0.000 0.279 172 I C -0.355 175.753 176.117 -0.017 0.000 1.040 172 I CA -0.634 60.654 61.300 -0.021 0.000 1.171 172 I CB 0.960 38.913 38.000 -0.079 0.000 1.312 172 I HN 0.456 nan 8.210 nan 0.000 0.470 173 D N 5.609 126.000 120.400 -0.016 0.000 2.456 173 D HA 0.179 4.819 4.640 0.000 0.000 0.219 173 D C 0.135 176.443 176.300 0.014 0.000 1.126 173 D CA -0.039 53.965 54.000 0.006 0.000 0.890 173 D CB 0.609 41.424 40.800 0.024 0.000 1.025 173 D HN 0.286 nan 8.370 nan 0.000 0.511 174 N N 1.378 120.078 118.700 -0.000 0.000 2.275 174 N HA -0.038 4.702 4.740 0.000 0.000 0.236 174 N C 1.451 176.945 175.510 -0.028 0.000 1.154 174 N CA 0.015 53.076 53.050 0.018 0.000 0.866 174 N CB 0.690 39.146 38.487 -0.051 0.000 1.093 174 N HN 0.366 nan 8.380 nan 0.000 0.515 175 S N -0.011 115.691 115.700 0.003 0.000 2.383 175 S HA -0.142 4.328 4.470 0.000 0.000 0.229 175 S C 1.290 175.888 174.600 -0.004 0.000 1.030 175 S CA 1.027 59.221 58.200 -0.011 0.000 1.002 175 S CB -0.089 63.118 63.200 0.012 0.000 0.829 175 S HN 0.033 nan 8.310 nan 0.000 0.467 176 D N 2.106 122.553 120.400 0.079 0.000 2.265 176 D HA -0.006 4.634 4.640 0.000 0.000 0.208 176 D C 1.936 178.274 176.300 0.063 0.000 0.977 176 D CA 1.189 55.282 54.000 0.155 0.000 0.871 176 D CB -0.939 40.050 40.800 0.315 0.000 0.925 176 D HN 0.624 nan 8.370 nan 0.000 0.485 177 G N 0.252 108.877 108.800 -0.291 0.000 2.598 177 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 177 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 177 G C 1.251 175.923 174.900 -0.380 0.000 1.131 177 G CA 0.257 44.860 45.100 -0.829 0.000 0.785 177 G HN 0.129 nan 8.290 nan 0.000 0.539 178 D N 1.159 121.446 120.400 -0.188 0.000 2.117 178 D HA -0.061 4.579 4.640 0.000 0.000 0.197 178 D C 1.454 177.718 176.300 -0.060 0.000 0.987 178 D CA 1.011 54.948 54.000 -0.105 0.000 0.829 178 D CB -0.011 40.756 40.800 -0.055 0.000 0.961 178 D HN 0.202 nan 8.370 nan 0.000 0.460 179 D N -0.754 119.632 120.400 -0.023 0.000 2.379 179 D HA 0.069 4.709 4.640 0.000 0.000 0.208 179 D C 0.621 176.950 176.300 0.050 0.000 1.065 179 D CA 0.099 54.108 54.000 0.015 0.000 0.848 179 D CB 0.089 40.910 40.800 0.033 0.000 0.949 179 D HN 0.138 nan 8.370 nan 0.000 0.509 180 N N -0.018 118.725 118.700 0.072 0.000 2.235 180 N HA 0.187 4.927 4.740 0.000 0.000 0.231 180 N C 0.784 176.426 175.510 0.220 0.000 1.177 180 N CA 0.235 53.406 53.050 0.203 0.000 0.874 180 N CB 1.932 40.659 38.487 0.400 0.000 1.097 180 N HN 0.112 nan 8.380 nan 0.000 0.518 181 G N 0.603 109.411 108.800 0.014 0.000 2.130 181 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 181 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 181 G C 0.445 175.229 174.900 -0.194 0.000 0.999 181 G CA -0.228 44.868 45.100 -0.005 0.000 0.686 181 G HN 0.473 nan 8.290 nan 0.000 0.515 182 G N -0.509 107.894 108.800 -0.661 0.000 2.432 182 G HA2 0.523 4.483 3.960 0.000 0.000 0.239 182 G HA3 0.523 4.483 3.960 0.000 0.000 0.239 182 G C -0.375 174.313 174.900 -0.353 0.000 1.291 182 G CA 0.680 45.145 45.100 -1.058 0.000 0.863 182 G HN 1.064 nan 8.290 nan 0.000 0.560 183 H N -0.031 118.832 119.070 -0.345 0.000 3.085 183 H HA 0.243 4.799 4.556 0.000 0.000 0.356 183 H C 0.320 175.566 175.328 -0.136 0.000 1.178 183 H CA -0.475 55.464 56.048 -0.182 0.000 1.214 183 H CB 0.826 30.537 29.762 -0.084 0.000 1.881 183 H HN 0.704 nan 8.280 nan 0.000 0.538 184 N N 1.397 119.815 118.700 -0.469 0.000 2.735 184 N HA -0.182 4.558 4.740 0.000 0.000 0.248 184 N C -0.615 174.781 175.510 -0.191 0.000 1.083 184 N CA 1.049 53.927 53.050 -0.286 0.000 0.703 184 N CB -0.842 37.567 38.487 -0.131 0.000 1.005 184 N HN 0.662 nan 8.380 nan 0.000 0.550 185 T N -3.108 111.307 114.554 -0.231 0.000 3.256 185 T HA 0.205 4.555 4.350 0.000 0.000 0.237 185 T C -0.036 174.556 174.700 -0.179 0.000 0.908 185 T CA -0.738 61.256 62.100 -0.177 0.000 0.966 185 T CB 0.012 68.761 68.868 -0.198 0.000 1.134 185 T HN 0.034 nan 8.240 nan 0.000 0.573 186 D N 1.388 121.687 120.400 -0.168 0.000 2.478 186 D HA 0.282 4.922 4.640 0.000 0.000 0.234 186 D C 1.504 177.723 176.300 -0.136 0.000 1.154 186 D CA 0.570 54.486 54.000 -0.141 0.000 0.874 186 D CB 0.482 41.222 40.800 -0.101 0.000 1.198 186 D HN 0.348 nan 8.370 nan 0.000 0.455 187 G N 0.559 109.292 108.800 -0.111 0.000 2.551 187 G HA2 -0.012 3.948 3.960 0.000 0.000 0.214 187 G HA3 -0.012 3.948 3.960 0.000 0.000 0.214 187 G C -0.099 174.581 174.900 -0.368 0.000 1.250 187 G CA 0.146 45.126 45.100 -0.200 0.000 0.825 187 G HN 0.399 nan 8.290 nan 0.000 0.549 188 F N 1.323 121.261 119.950 -0.019 0.000 2.460 188 F HA 0.408 4.936 4.527 0.000 0.000 0.341 188 F C -1.110 174.656 175.800 -0.056 0.000 1.130 188 F CA -1.123 56.861 58.000 -0.027 0.000 0.962 188 F CB 2.181 41.160 39.000 -0.036 0.000 1.171 188 F HN -0.056 nan 8.300 nan 0.000 0.436 189 D N 5.071 125.531 120.400 0.100 0.000 2.329 189 D HA 0.459 5.099 4.640 0.000 0.000 0.232 189 D C -0.252 176.064 176.300 0.026 0.000 1.088 189 D CA 0.035 54.056 54.000 0.034 0.000 0.835 189 D CB 2.073 42.878 40.800 0.008 0.000 1.078 189 D HN 0.345 nan 8.370 nan 0.000 0.495 190 I N 1.647 122.209 120.570 -0.014 0.000 2.404 190 I HA 0.311 4.481 4.170 0.000 0.000 0.293 190 I C 0.153 176.222 176.117 -0.080 0.000 0.992 190 I CA -0.376 60.895 61.300 -0.050 0.000 1.149 190 I CB 1.602 39.557 38.000 -0.075 0.000 1.315 190 I HN 0.286 nan 8.210 nan 0.000 0.446 191 S N 2.642 118.281 115.700 -0.102 0.000 2.570 191 S HA 0.435 4.905 4.470 0.000 0.000 0.270 191 S C -0.586 173.934 174.600 -0.133 0.000 1.149 191 S CA -0.896 57.236 58.200 -0.114 0.000 0.837 191 S CB 1.729 64.859 63.200 -0.118 0.000 1.124 191 S HN 0.740 nan 8.310 nan 0.000 0.465 192 E N 0.018 120.148 120.200 -0.117 0.000 2.269 192 E HA -0.153 4.197 4.350 0.000 0.000 0.223 192 E C -0.781 175.753 176.600 -0.110 0.000 1.244 192 E CA 0.939 57.271 56.400 -0.113 0.000 0.713 192 E CB -1.792 27.826 29.700 -0.137 0.000 1.178 192 E HN 0.596 nan 8.360 nan 0.000 0.370 193 S N -0.261 115.375 115.700 -0.107 0.000 2.570 193 S HA 0.623 5.093 4.470 0.000 0.000 0.286 193 S C -0.310 174.223 174.600 -0.112 0.000 1.099 193 S CA -0.730 57.405 58.200 -0.108 0.000 0.913 193 S CB 2.427 65.552 63.200 -0.125 0.000 1.085 193 S HN 0.132 nan 8.310 nan 0.000 0.480 194 T N 1.341 115.830 114.554 -0.107 0.000 2.937 194 T HA 0.639 4.989 4.350 0.000 0.000 0.297 194 T C 0.161 174.777 174.700 -0.138 0.000 0.991 194 T CA -0.054 61.980 62.100 -0.111 0.000 0.990 194 T CB 1.292 70.121 68.868 -0.065 0.000 0.991 194 T HN 1.254 nan 8.240 nan 0.000 0.440 195 G N 2.134 110.794 108.800 -0.234 0.000 2.531 195 G HA2 -0.103 3.857 3.960 0.000 0.000 0.283 195 G HA3 -0.103 3.857 3.960 0.000 0.000 0.283 195 G C -0.407 174.165 174.900 -0.546 0.000 1.068 195 G CA -0.524 44.356 45.100 -0.368 0.000 1.273 195 G HN 0.820 nan 8.290 nan 0.000 0.532 196 V N 2.202 121.665 119.914 -0.751 0.000 2.409 196 V HA 0.632 4.752 4.120 0.000 0.000 0.291 196 V C -0.444 175.163 176.094 -0.812 0.000 1.020 196 V CA -0.830 61.120 62.300 -0.583 0.000 0.848 196 V CB 1.522 33.132 31.823 -0.355 0.000 0.990 196 V HN 0.428 nan 8.190 nan 0.000 0.430 197 Y N 5.131 125.241 120.300 -0.317 0.000 2.376 197 Y HA 0.603 5.153 4.550 0.000 0.000 0.326 197 Y C 0.036 175.774 175.900 -0.269 0.000 0.970 197 Y CA -0.568 57.362 58.100 -0.284 0.000 1.248 197 Y CB 1.328 39.582 38.460 -0.344 0.000 1.117 197 Y HN 0.449 nan 8.280 nan 0.000 0.476 198 I N 2.713 123.148 120.570 -0.224 0.000 2.321 198 I HA 0.432 4.602 4.170 0.000 0.000 0.291 198 I C -0.068 175.806 176.117 -0.404 0.000 0.998 198 I CA -0.413 60.646 61.300 -0.402 0.000 1.227 198 I CB 1.564 39.198 38.000 -0.610 0.000 1.368 198 I HN 0.473 nan 8.210 nan 0.000 0.466 199 S N 4.081 119.591 115.700 -0.315 0.000 2.538 199 S HA 0.634 5.104 4.470 0.000 0.000 0.288 199 S C 0.411 174.885 174.600 -0.211 0.000 1.108 199 S CA 0.158 58.205 58.200 -0.256 0.000 0.971 199 S CB 1.545 64.686 63.200 -0.097 0.000 1.041 199 S HN 1.088 nan 8.310 nan 0.000 0.483 200 G N 2.379 111.042 108.800 -0.228 0.000 2.249 200 G HA2 -0.085 3.875 3.960 0.000 0.000 0.273 200 G HA3 -0.085 3.875 3.960 0.000 0.000 0.273 200 G C 0.363 175.234 174.900 -0.049 0.000 1.036 200 G CA 0.235 45.268 45.100 -0.111 0.000 0.824 200 G HN 1.381 nan 8.290 nan 0.000 0.504 201 A N -0.436 122.306 122.820 -0.129 0.000 2.371 201 A HA 0.749 5.069 4.320 0.000 0.000 0.257 201 A C 0.611 178.284 177.584 0.148 0.000 1.089 201 A CA 0.814 52.905 52.037 0.090 0.000 0.794 201 A CB 0.747 19.840 19.000 0.156 0.000 1.029 201 A HN 0.746 nan 8.150 nan 0.000 0.488 202 T N 1.751 116.426 114.554 0.202 0.000 2.809 202 T HA 0.531 4.881 4.350 0.000 0.000 0.284 202 T C -0.846 173.963 174.700 0.180 0.000 0.992 202 T CA -0.241 61.960 62.100 0.168 0.000 0.957 202 T CB 1.025 69.961 68.868 0.114 0.000 0.942 202 T HN 0.473 nan 8.240 nan 0.000 0.439 203 V N 4.704 124.719 119.914 0.170 0.000 2.482 203 V HA 0.456 4.577 4.120 0.000 0.000 0.295 203 V C -0.411 175.720 176.094 0.063 0.000 1.026 203 V CA -0.964 61.407 62.300 0.117 0.000 0.856 203 V CB 1.691 33.606 31.823 0.153 0.000 1.001 203 V HN 0.734 nan 8.190 nan 0.000 0.424 204 K N 5.345 125.759 120.400 0.024 0.000 2.449 204 K HA 0.610 4.930 4.320 0.000 0.000 0.257 204 K C -0.454 176.122 176.600 -0.040 0.000 0.989 204 K CA -0.539 55.749 56.287 0.002 0.000 0.916 204 K CB 1.433 33.941 32.500 0.012 0.000 1.136 204 K HN 0.863 nan 8.250 nan 0.000 0.439 205 N N 1.032 119.692 118.700 -0.067 0.000 3.526 205 N HA 0.126 4.866 4.740 0.000 0.000 0.328 205 N C -0.421 174.992 175.510 -0.161 0.000 1.601 205 N CA -0.678 52.296 53.050 -0.126 0.000 0.834 205 N CB 0.573 38.977 38.487 -0.138 0.000 1.983 205 N HN 0.169 nan 8.380 nan 0.000 0.579 206 Q N -0.674 118.984 119.800 -0.237 0.000 2.139 206 Q HA 0.479 4.819 4.340 0.000 0.000 0.219 206 Q C -1.048 174.648 176.000 -0.506 0.000 0.805 206 Q CA -0.135 55.504 55.803 -0.274 0.000 1.024 206 Q CB 0.782 29.366 28.738 -0.257 0.000 1.163 206 Q HN 0.565 nan 8.270 nan 0.000 0.485 207 D N -1.027 119.061 120.400 -0.520 0.000 3.158 207 D HA 0.117 4.757 4.640 0.000 0.000 0.314 207 D C -0.947 175.117 176.300 -0.393 0.000 1.308 207 D CA -0.510 53.015 54.000 -0.792 0.000 1.001 207 D CB 1.354 41.809 40.800 -0.575 0.000 1.389 207 D HN -0.181 nan 8.370 nan 0.000 0.595 208 D N 0.728 120.991 120.400 -0.228 0.000 2.525 208 D HA -0.047 4.593 4.640 0.000 0.000 0.235 208 D C 1.051 177.306 176.300 -0.076 0.000 1.137 208 D CA 0.097 54.049 54.000 -0.080 0.000 0.868 208 D CB 1.048 41.817 40.800 -0.052 0.000 1.180 208 D HN 0.319 nan 8.370 nan 0.000 0.465 209 c N 3.106 121.673 118.600 -0.054 0.000 2.462 209 c HA 0.028 4.598 4.570 0.000 0.000 0.278 209 c C 1.037 175.129 174.090 0.003 0.000 1.253 209 c CA 0.328 56.642 56.329 -0.025 0.000 1.713 209 c CB -0.589 41.883 42.510 -0.062 0.000 2.049 209 c HN 0.625 nan 8.230 nan 0.000 0.477 210 I N -1.114 119.382 120.570 -0.123 0.000 2.730 210 I HA 0.737 4.907 4.170 0.000 0.000 0.298 210 I C -0.814 175.247 176.117 -0.093 0.000 1.089 210 I CA -0.784 60.460 61.300 -0.093 0.000 1.041 210 I CB 2.107 39.927 38.000 -0.299 0.000 1.235 210 I HN 0.150 nan 8.210 nan 0.000 0.423 211 A N 6.731 129.519 122.820 -0.054 0.000 2.375 211 A HA 0.725 5.045 4.320 0.000 0.000 0.291 211 A C -0.843 176.702 177.584 -0.066 0.000 1.160 211 A CA -0.447 51.552 52.037 -0.063 0.000 0.747 211 A CB 0.782 19.750 19.000 -0.053 0.000 1.170 211 A HN 0.711 nan 8.150 nan 0.000 0.458 212 I N 3.528 124.048 120.570 -0.084 0.000 2.287 212 I HA 0.154 4.324 4.170 0.000 0.000 0.290 212 I C 0.450 176.520 176.117 -0.079 0.000 1.069 212 I CA -0.515 60.731 61.300 -0.090 0.000 1.237 212 I CB 0.940 38.872 38.000 -0.113 0.000 1.418 212 I HN 0.692 nan 8.210 nan 0.000 0.481 213 N N 3.770 122.426 118.700 -0.074 0.000 2.395 213 N HA 0.001 4.741 4.740 0.000 0.000 0.175 213 N C 0.221 175.691 175.510 -0.067 0.000 1.029 213 N CA 0.432 53.441 53.050 -0.067 0.000 0.897 213 N CB 0.453 38.902 38.487 -0.063 0.000 0.991 213 N HN 0.686 nan 8.380 nan 0.000 0.441 214 S N -1.579 114.075 115.700 -0.076 0.000 2.565 214 S HA 0.710 5.180 4.470 0.000 0.000 0.274 214 S C -0.481 174.065 174.600 -0.090 0.000 1.144 214 S CA -0.296 57.858 58.200 -0.076 0.000 0.849 214 S CB 2.199 65.357 63.200 -0.070 0.000 1.103 214 S HN 0.375 nan 8.310 nan 0.000 0.455 215 G N 0.181 108.927 108.800 -0.089 0.000 2.350 215 G HA2 0.429 4.389 3.960 0.000 0.000 0.304 215 G HA3 0.429 4.389 3.960 0.000 0.000 0.304 215 G C -2.168 172.671 174.900 -0.103 0.000 1.421 215 G CA -0.617 44.421 45.100 -0.103 0.000 0.934 215 G HN 0.906 nan 8.290 nan 0.000 0.632 216 E N -0.308 119.824 120.200 -0.113 0.000 2.275 216 E HA 0.668 5.018 4.350 0.000 0.000 0.270 216 E C 0.030 176.545 176.600 -0.142 0.000 0.882 216 E CA 0.195 56.531 56.400 -0.107 0.000 0.758 216 E CB 1.534 31.187 29.700 -0.078 0.000 1.195 216 E HN 1.377 nan 8.360 nan 0.000 0.419 217 S N 2.659 118.273 115.700 -0.145 0.000 3.727 217 S HA -0.161 4.309 4.470 0.000 0.000 0.444 217 S C -0.355 174.049 174.600 -0.327 0.000 0.867 217 S CA 0.511 58.602 58.200 -0.182 0.000 1.324 217 S CB -1.604 61.520 63.200 -0.127 0.000 0.890 217 S HN 0.490 nan 8.310 nan 0.000 0.599 218 I N 1.300 121.697 120.570 -0.288 0.000 2.433 218 I HA 0.635 4.805 4.170 0.000 0.000 0.292 218 I C 0.260 176.206 176.117 -0.285 0.000 1.001 218 I CA -0.411 60.687 61.300 -0.337 0.000 1.119 218 I CB 2.064 39.913 38.000 -0.251 0.000 1.289 218 I HN 0.374 nan 8.210 nan 0.000 0.438 219 S N 6.373 121.889 115.700 -0.306 0.000 2.536 219 S HA 0.692 5.162 4.470 0.000 0.000 0.287 219 S C -1.388 173.160 174.600 -0.088 0.000 1.101 219 S CA -0.447 57.665 58.200 -0.147 0.000 0.950 219 S CB 1.374 64.557 63.200 -0.027 0.000 1.056 219 S HN 0.452 nan 8.310 nan 0.000 0.481 220 F N 3.496 123.320 119.950 -0.209 0.000 2.579 220 F HA 0.621 5.148 4.527 0.000 0.000 0.325 220 F C -0.441 175.274 175.800 -0.142 0.000 1.162 220 F CA 0.016 57.888 58.000 -0.214 0.000 0.946 220 F CB 1.907 40.762 39.000 -0.242 0.000 1.211 220 F HN 0.613 nan 8.300 nan 0.000 0.447 221 T N 3.196 117.511 114.554 -0.398 0.000 2.883 221 T HA 0.527 4.877 4.350 0.000 0.000 0.301 221 T C 0.284 174.791 174.700 -0.321 0.000 1.158 221 T CA 0.128 62.094 62.100 -0.223 0.000 1.007 221 T CB 1.368 70.171 68.868 -0.109 0.000 1.186 221 T HN 1.477 nan 8.240 nan 0.000 0.499 222 G N 1.438 110.141 108.800 -0.162 0.000 2.225 222 G HA2 -0.097 3.863 3.960 0.000 0.000 0.267 222 G HA3 -0.097 3.863 3.960 0.000 0.000 0.267 222 G C 0.502 175.309 174.900 -0.156 0.000 1.024 222 G CA 0.329 45.353 45.100 -0.127 0.000 0.784 222 G HN 1.109 nan 8.290 nan 0.000 0.507 223 G N -1.377 107.318 108.800 -0.175 0.000 2.451 223 G HA2 0.635 4.595 3.960 0.000 0.000 0.303 223 G HA3 0.635 4.595 3.960 0.000 0.000 0.303 223 G C -0.256 174.725 174.900 0.136 0.000 1.166 223 G CA 0.293 45.353 45.100 -0.066 0.000 0.884 223 G HN 0.607 nan 8.290 nan 0.000 0.514 224 T N 0.398 115.048 114.554 0.160 0.000 2.892 224 T HA 0.366 4.716 4.350 0.000 0.000 0.311 224 T C -0.567 174.230 174.700 0.161 0.000 1.033 224 T CA -0.275 61.907 62.100 0.136 0.000 0.991 224 T CB 0.470 69.392 68.868 0.090 0.000 0.981 224 T HN 0.564 nan 8.240 nan 0.000 0.457 225 c N 3.454 122.142 118.600 0.147 0.000 2.382 225 c HA 0.917 5.487 4.570 0.000 0.000 0.327 225 c C 0.495 174.627 174.090 0.070 0.000 1.250 225 c CA -0.809 55.590 56.329 0.117 0.000 1.707 225 c CB 0.233 42.799 42.510 0.093 0.000 2.272 225 c HN 0.971 nan 8.230 nan 0.000 0.506 226 S N 0.987 116.718 115.700 0.050 0.000 2.541 226 S HA 0.757 5.227 4.470 0.000 0.000 0.271 226 S C 0.219 174.825 174.600 0.011 0.000 1.133 226 S CA 0.324 58.543 58.200 0.032 0.000 0.876 226 S CB 1.409 64.628 63.200 0.032 0.000 1.105 226 S HN 2.284 nan 8.310 nan 0.000 0.470 227 G N 1.103 109.909 108.800 0.010 0.000 2.267 227 G HA2 -0.134 3.826 3.960 0.000 0.000 0.257 227 G HA3 -0.134 3.826 3.960 0.000 0.000 0.257 227 G C 0.726 175.625 174.900 -0.002 0.000 0.998 227 G CA 0.468 45.566 45.100 -0.004 0.000 0.620 227 G HN 1.549 nan 8.290 nan 0.000 0.529 228 G N -1.520 107.281 108.800 0.002 0.000 3.075 228 G HA2 0.559 4.519 3.960 0.000 0.000 0.156 228 G HA3 0.559 4.519 3.960 0.000 0.000 0.156 228 G C 0.337 175.337 174.900 0.166 0.000 1.403 228 G CA 0.319 45.405 45.100 -0.023 0.000 1.033 228 G HN 0.479 nan 8.290 nan 0.000 0.589 229 H N -0.483 118.563 119.070 -0.040 0.000 2.672 229 H HA 0.389 4.945 4.556 0.000 0.000 0.277 229 H C 1.257 176.572 175.328 -0.021 0.000 1.074 229 H CA -0.184 55.849 56.048 -0.024 0.000 1.173 229 H CB 0.716 30.458 29.762 -0.033 0.000 1.558 229 H HN 0.932 nan 8.280 nan 0.000 0.539 230 G N 1.312 110.159 108.800 0.078 0.000 2.587 230 G HA2 -0.236 3.724 3.960 0.000 0.000 0.212 230 G HA3 -0.236 3.724 3.960 0.000 0.000 0.212 230 G C -0.889 173.993 174.900 -0.029 0.000 1.327 230 G CA -0.864 44.249 45.100 0.022 0.000 0.898 230 G HN 0.126 nan 8.290 nan 0.000 0.551 231 L N 1.370 122.569 121.223 -0.040 0.000 2.272 231 L HA 0.571 4.911 4.340 0.000 0.000 0.284 231 L C 0.232 177.114 176.870 0.021 0.000 1.045 231 L CA -0.414 54.384 54.840 -0.071 0.000 0.842 231 L CB 1.341 43.386 42.059 -0.024 0.000 1.224 231 L HN 0.492 nan 8.230 nan 0.000 0.430 232 S N 3.885 119.566 115.700 -0.032 0.000 2.482 232 S HA 0.595 5.065 4.470 0.000 0.000 0.303 232 S C -0.311 174.275 174.600 -0.024 0.000 1.091 232 S CA -0.592 57.603 58.200 -0.008 0.000 1.057 232 S CB 2.088 65.265 63.200 -0.039 0.000 1.031 232 S HN 0.240 nan 8.310 nan 0.000 0.485 233 I N 3.200 123.775 120.570 0.009 0.000 2.315 233 I HA 0.605 4.775 4.170 0.000 0.000 0.291 233 I C 1.014 177.098 176.117 -0.056 0.000 1.006 233 I CA 0.704 61.986 61.300 -0.030 0.000 1.265 233 I CB -0.032 37.964 38.000 -0.006 0.000 1.387 233 I HN 0.968 nan 8.210 nan 0.000 0.475 234 G N 4.931 113.688 108.800 -0.072 0.000 2.549 234 G HA2 -0.141 3.819 3.960 0.000 0.000 0.404 234 G HA3 -0.141 3.819 3.960 0.000 0.000 0.404 234 G C -0.466 174.368 174.900 -0.111 0.000 1.292 234 G CA -0.867 44.179 45.100 -0.089 0.000 0.935 234 G HN 0.527 nan 8.290 nan 0.000 0.512 235 S N -1.054 114.561 115.700 -0.141 0.000 2.558 235 S HA 0.397 4.867 4.470 0.000 0.000 0.288 235 S C 0.597 175.152 174.600 -0.074 0.000 1.318 235 S CA 0.114 58.229 58.200 -0.141 0.000 1.056 235 S CB 0.991 64.101 63.200 -0.150 0.000 0.853 235 S HN 1.185 nan 8.310 nan 0.000 0.505 236 V N 2.839 122.722 119.914 -0.051 0.000 2.459 236 V HA 0.869 4.989 4.120 0.000 0.000 0.295 236 V C 0.549 176.637 176.094 -0.009 0.000 1.029 236 V CA 0.149 62.431 62.300 -0.030 0.000 0.874 236 V CB 0.756 32.565 31.823 -0.023 0.000 0.985 236 V HN 1.188 nan 8.190 nan 0.000 0.438 237 G N 2.781 111.574 108.800 -0.011 0.000 2.465 237 G HA2 0.502 4.462 3.960 0.000 0.000 0.681 237 G HA3 0.502 4.462 3.960 0.000 0.000 0.681 237 G C 0.440 175.339 174.900 -0.001 0.000 1.340 237 G CA -0.288 44.810 45.100 -0.002 0.000 0.884 237 G HN 1.903 nan 8.290 nan 0.000 0.650 238 G N -0.522 108.277 108.800 -0.002 0.000 2.166 238 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 238 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 238 G C 0.592 175.488 174.900 -0.006 0.000 0.986 238 G CA 1.771 46.871 45.100 -0.000 0.000 0.683 238 G HN 0.897 nan 8.290 nan 0.000 0.527 239 R N -0.740 119.751 120.500 -0.014 0.000 2.944 239 R HA 0.458 4.799 4.340 0.000 0.000 0.233 239 R C 0.667 176.952 176.300 -0.024 0.000 1.346 239 R CA -0.367 55.721 56.100 -0.021 0.000 1.082 239 R CB 0.474 30.756 30.300 -0.031 0.000 1.434 239 R HN 0.073 nan 8.270 nan 0.000 0.510 240 D N -0.041 120.341 120.400 -0.030 0.000 2.347 240 D HA -0.061 4.579 4.640 0.000 0.000 0.215 240 D C -0.291 175.988 176.300 -0.035 0.000 0.976 240 D CA 1.141 55.123 54.000 -0.030 0.000 0.884 240 D CB 0.175 40.955 40.800 -0.033 0.000 0.915 240 D HN 0.278 nan 8.370 nan 0.000 0.526 241 D N 0.199 120.575 120.400 -0.040 0.000 2.855 241 D HA 0.126 4.767 4.640 0.000 0.000 0.241 241 D C -0.696 175.579 176.300 -0.041 0.000 1.277 241 D CA -0.526 53.449 54.000 -0.043 0.000 0.918 241 D CB 0.761 41.528 40.800 -0.054 0.000 1.462 241 D HN -0.304 nan 8.370 nan 0.000 0.559 242 N N 2.438 121.118 118.700 -0.034 0.000 2.433 242 N HA 0.126 4.866 4.740 0.000 0.000 0.270 242 N C -0.829 174.664 175.510 -0.029 0.000 1.354 242 N CA -0.190 52.842 53.050 -0.030 0.000 0.889 242 N CB 1.440 39.914 38.487 -0.022 0.000 1.285 242 N HN 0.248 nan 8.380 nan 0.000 0.503 243 T N 0.827 115.360 114.554 -0.035 0.000 2.779 243 T HA 0.432 4.782 4.350 0.000 0.000 0.280 243 T C 0.008 174.681 174.700 -0.046 0.000 0.987 243 T CA -0.325 61.754 62.100 -0.035 0.000 0.966 243 T CB 2.293 71.141 68.868 -0.033 0.000 0.933 243 T HN -0.246 nan 8.240 nan 0.000 0.442 244 V N 4.325 124.213 119.914 -0.044 0.000 2.409 244 V HA 0.635 4.755 4.120 0.000 0.000 0.291 244 V C -0.094 175.967 176.094 -0.055 0.000 1.020 244 V CA -0.753 61.512 62.300 -0.059 0.000 0.848 244 V CB 1.593 33.379 31.823 -0.061 0.000 0.990 244 V HN 0.756 nan 8.190 nan 0.000 0.430 245 K N 4.065 124.425 120.400 -0.067 0.000 2.525 245 K HA 0.514 4.834 4.320 0.000 0.000 0.254 245 K C -0.391 176.163 176.600 -0.077 0.000 0.934 245 K CA -0.680 55.571 56.287 -0.060 0.000 0.802 245 K CB 1.186 33.659 32.500 -0.044 0.000 1.295 245 K HN 0.566 nan 8.250 nan 0.000 0.433 246 N N 1.886 120.542 118.700 -0.074 0.000 2.643 246 N HA -0.132 4.608 4.740 0.000 0.000 0.267 246 N C -2.086 173.354 175.510 -0.117 0.000 1.158 246 N CA 0.660 53.661 53.050 -0.081 0.000 0.684 246 N CB -0.669 37.779 38.487 -0.065 0.000 0.879 246 N HN 0.258 nan 8.380 nan 0.000 0.553 247 V N 1.659 121.490 119.914 -0.140 0.000 2.540 247 V HA 0.658 4.778 4.120 0.000 0.000 0.302 247 V C 0.436 176.404 176.094 -0.210 0.000 1.035 247 V CA -0.460 61.727 62.300 -0.188 0.000 0.873 247 V CB 2.225 33.916 31.823 -0.221 0.000 0.992 247 V HN 0.403 nan 8.190 nan 0.000 0.428 248 T N 5.937 120.372 114.554 -0.199 0.000 2.840 248 T HA 0.667 5.017 4.350 0.000 0.000 0.287 248 T C -0.537 174.043 174.700 -0.200 0.000 0.991 248 T CA -0.138 61.848 62.100 -0.190 0.000 0.964 248 T CB 0.990 69.796 68.868 -0.102 0.000 0.954 248 T HN 0.414 nan 8.240 nan 0.000 0.438 249 I N 3.738 124.134 120.570 -0.290 0.000 2.411 249 I HA 0.515 4.685 4.170 0.000 0.000 0.284 249 I C 0.097 176.173 176.117 -0.069 0.000 1.012 249 I CA -0.394 60.786 61.300 -0.199 0.000 1.119 249 I CB 1.362 39.057 38.000 -0.509 0.000 1.261 249 I HN 0.717 nan 8.210 nan 0.000 0.448 250 S N 2.748 118.467 115.700 0.032 0.000 2.638 250 S HA 0.461 4.931 4.470 0.000 0.000 0.274 250 S C -0.844 173.783 174.600 0.045 0.000 1.157 250 S CA -0.880 57.336 58.200 0.028 0.000 0.826 250 S CB 1.950 65.144 63.200 -0.010 0.000 1.139 250 S HN 0.625 nan 8.310 nan 0.000 0.474 251 D N 0.364 120.782 120.400 0.029 0.000 2.704 251 D HA -0.097 4.543 4.640 0.000 0.000 0.232 251 D C -0.544 175.780 176.300 0.039 0.000 1.183 251 D CA 1.373 55.385 54.000 0.020 0.000 0.647 251 D CB -1.620 39.178 40.800 -0.005 0.000 1.013 251 D HN 0.535 nan 8.370 nan 0.000 0.415 252 S N -0.984 114.764 115.700 0.079 0.000 2.627 252 S HA 0.795 5.265 4.470 0.000 0.000 0.283 252 S C 0.046 174.707 174.600 0.101 0.000 1.127 252 S CA -0.713 57.561 58.200 0.123 0.000 0.863 252 S CB 2.569 65.929 63.200 0.267 0.000 1.121 252 S HN 0.275 nan 8.310 nan 0.000 0.479 253 T N -1.225 113.392 114.554 0.106 0.000 2.863 253 T HA 0.790 5.140 4.350 0.000 0.000 0.285 253 T C -1.031 173.719 174.700 0.083 0.000 1.009 253 T CA -0.701 61.445 62.100 0.077 0.000 0.989 253 T CB 1.155 70.059 68.868 0.059 0.000 1.004 253 T HN 0.316 nan 8.240 nan 0.000 0.455 254 V N 2.441 122.390 119.914 0.058 0.000 2.483 254 V HA 0.652 4.772 4.120 0.000 0.000 0.297 254 V C -0.346 175.771 176.094 0.038 0.000 1.027 254 V CA -0.681 61.648 62.300 0.050 0.000 0.855 254 V CB 1.718 33.562 31.823 0.036 0.000 0.995 254 V HN 1.127 nan 8.190 nan 0.000 0.424 255 S N 3.412 119.134 115.700 0.037 0.000 2.526 255 S HA 0.523 4.993 4.470 0.000 0.000 0.293 255 S C 0.021 174.636 174.600 0.025 0.000 1.092 255 S CA -0.744 57.474 58.200 0.029 0.000 0.980 255 S CB 1.433 64.650 63.200 0.029 0.000 1.048 255 S HN 0.846 nan 8.310 nan 0.000 0.483 256 N N 1.141 119.852 118.700 0.019 0.000 2.705 256 N HA -0.151 4.589 4.740 0.000 0.000 0.255 256 N C -0.865 174.659 175.510 0.023 0.000 1.008 256 N CA 0.796 53.856 53.050 0.016 0.000 0.742 256 N CB -1.259 37.236 38.487 0.013 0.000 0.906 256 N HN 0.453 nan 8.380 nan 0.000 0.541 257 S N -1.249 114.468 115.700 0.029 0.000 2.599 257 S HA 0.752 5.222 4.470 0.000 0.000 0.294 257 S C 1.266 175.890 174.600 0.041 0.000 1.094 257 S CA -0.265 57.964 58.200 0.050 0.000 0.931 257 S CB 2.106 65.337 63.200 0.052 0.000 1.093 257 S HN 0.347 nan 8.310 nan 0.000 0.488 258 A N 1.871 124.726 122.820 0.058 0.000 1.902 258 A HA 0.027 4.347 4.320 0.000 0.000 0.217 258 A C 0.610 178.201 177.584 0.012 0.000 1.181 258 A CA 1.111 53.143 52.037 -0.009 0.000 0.623 258 A CB -0.298 18.633 19.000 -0.115 0.000 0.818 258 A HN 0.747 nan 8.150 nan 0.000 0.443 259 N N -2.393 116.336 118.700 0.049 0.000 2.262 259 N HA 0.412 5.152 4.740 0.000 0.000 0.295 259 N C 0.655 176.189 175.510 0.040 0.000 1.161 259 N CA 0.178 53.273 53.050 0.075 0.000 0.767 259 N CB 1.776 40.318 38.487 0.091 0.000 1.499 259 N HN 0.086 nan 8.380 nan 0.000 0.476 260 G N 0.332 109.145 108.800 0.020 0.000 2.624 260 G HA2 0.105 4.065 3.960 0.000 0.000 0.216 260 G HA3 0.105 4.065 3.960 0.000 0.000 0.216 260 G C -0.039 174.816 174.900 -0.074 0.000 1.274 260 G CA 0.482 45.571 45.100 -0.019 0.000 0.856 260 G HN 0.353 nan 8.290 nan 0.000 0.555 261 V N 0.629 120.437 119.914 -0.177 0.000 2.417 261 V HA 0.668 4.788 4.120 0.000 0.000 0.291 261 V C -0.209 175.694 176.094 -0.318 0.000 1.024 261 V CA -0.704 61.339 62.300 -0.428 0.000 0.861 261 V CB 1.504 32.893 31.823 -0.724 0.000 0.985 261 V HN 0.489 nan 8.190 nan 0.000 0.436 262 R N 4.627 124.981 120.500 -0.244 0.000 2.604 262 R HA 0.720 5.060 4.340 0.000 0.000 0.281 262 R C -1.911 174.341 176.300 -0.080 0.000 1.020 262 R CA -0.586 55.437 56.100 -0.130 0.000 0.899 262 R CB 1.782 32.050 30.300 -0.054 0.000 1.205 262 R HN 0.707 nan 8.270 nan 0.000 0.450 263 I N 4.782 125.306 120.570 -0.075 0.000 2.436 263 I HA 0.372 4.542 4.170 0.000 0.000 0.289 263 I C -0.802 175.292 176.117 -0.038 0.000 1.010 263 I CA -0.831 60.446 61.300 -0.038 0.000 1.098 263 I CB 1.988 39.971 38.000 -0.029 0.000 1.266 263 I HN 0.582 nan 8.210 nan 0.000 0.434 264 K N 3.669 124.028 120.400 -0.068 0.000 2.443 264 K HA 0.767 5.087 4.320 0.000 0.000 0.252 264 K C -0.861 175.703 176.600 -0.060 0.000 0.933 264 K CA -0.654 55.577 56.287 -0.093 0.000 0.792 264 K CB 2.266 34.549 32.500 -0.362 0.000 1.185 264 K HN 0.592 nan 8.250 nan 0.000 0.425 265 T N -0.126 114.449 114.554 0.036 0.000 2.906 265 T HA 0.539 4.889 4.350 0.000 0.000 0.295 265 T C -0.062 174.716 174.700 0.131 0.000 1.061 265 T CA -0.947 61.186 62.100 0.054 0.000 1.000 265 T CB 0.870 69.772 68.868 0.056 0.000 1.103 265 T HN 0.543 nan 8.240 nan 0.000 0.486 266 I N 2.548 123.184 120.570 0.110 0.000 2.428 266 I HA 0.233 4.403 4.170 0.000 0.000 0.289 266 I C 0.024 176.245 176.117 0.173 0.000 1.019 266 I CA -1.032 60.367 61.300 0.165 0.000 1.351 266 I CB 0.669 38.736 38.000 0.112 0.000 1.412 266 I HN 0.683 nan 8.210 nan 0.000 0.513 267 Y N 7.107 127.453 120.300 0.077 0.000 2.717 267 Y HA -0.114 4.436 4.550 0.000 0.000 0.330 267 Y C 0.923 176.842 175.900 0.032 0.000 1.217 267 Y CA 0.009 58.136 58.100 0.045 0.000 1.506 267 Y CB 0.126 38.607 38.460 0.034 0.000 1.268 267 Y HN 0.545 nan 8.280 nan 0.000 0.561 268 K N 1.497 121.605 120.400 -0.485 0.000 3.281 268 K HA -0.206 4.114 4.320 0.000 0.000 0.295 268 K C -0.631 175.862 176.600 -0.179 0.000 1.233 268 K CA 1.381 57.402 56.287 -0.444 0.000 0.866 268 K CB -1.061 31.121 32.500 -0.529 0.000 1.265 268 K HN 0.726 nan 8.250 nan 0.000 0.482 269 E N -0.649 119.496 120.200 -0.092 0.000 2.303 269 E HA 0.576 4.926 4.350 0.000 0.000 0.254 269 E C 0.332 176.911 176.600 -0.035 0.000 0.979 269 E CA -0.124 56.251 56.400 -0.043 0.000 0.843 269 E CB 1.495 31.192 29.700 -0.006 0.000 1.245 269 E HN 0.256 nan 8.360 nan 0.000 0.413 270 T N -2.780 111.760 114.554 -0.024 0.000 2.916 270 T HA 0.855 5.205 4.350 0.000 0.000 0.292 270 T C 0.259 174.952 174.700 -0.012 0.000 1.055 270 T CA -0.240 61.849 62.100 -0.019 0.000 1.009 270 T CB 2.141 70.995 68.868 -0.022 0.000 1.118 270 T HN 0.637 nan 8.240 nan 0.000 0.497 271 G N 0.210 109.004 108.800 -0.009 0.000 2.351 271 G HA2 0.433 4.393 3.960 0.000 0.000 0.279 271 G HA3 0.433 4.393 3.960 0.000 0.000 0.279 271 G C -2.311 172.588 174.900 -0.002 0.000 1.297 271 G CA -0.387 44.708 45.100 -0.008 0.000 0.886 271 G HN 0.932 nan 8.290 nan 0.000 0.493 272 D N -1.086 119.312 120.400 -0.003 0.000 2.937 272 D HA 0.519 5.159 4.640 0.000 0.000 0.215 272 D C -1.210 175.091 176.300 0.002 0.000 1.274 272 D CA -0.131 53.872 54.000 0.005 0.000 0.869 272 D CB 2.062 42.862 40.800 0.001 0.000 1.675 272 D HN 0.557 nan 8.370 nan 0.000 0.538 273 V N 2.828 122.751 119.914 0.016 0.000 2.444 273 V HA 0.784 4.904 4.120 0.000 0.000 0.294 273 V C -0.184 175.920 176.094 0.018 0.000 1.022 273 V CA -0.454 61.849 62.300 0.006 0.000 0.850 273 V CB 1.348 33.178 31.823 0.012 0.000 0.992 273 V HN 0.677 nan 8.190 nan 0.000 0.426 274 S N 2.530 118.228 115.700 -0.004 0.000 2.570 274 S HA 0.694 5.164 4.470 0.000 0.000 0.270 274 S C -0.444 174.142 174.600 -0.023 0.000 1.149 274 S CA -0.493 57.709 58.200 0.004 0.000 0.837 274 S CB 1.920 65.131 63.200 0.018 0.000 1.124 274 S HN 1.019 nan 8.310 nan 0.000 0.465 275 E N 0.374 120.563 120.200 -0.018 0.000 2.252 275 E HA -0.140 4.210 4.350 0.000 0.000 0.199 275 E C -1.176 175.382 176.600 -0.070 0.000 1.352 275 E CA 0.292 56.672 56.400 -0.033 0.000 0.682 275 E CB -1.122 28.561 29.700 -0.028 0.000 1.142 275 E HN 0.578 nan 8.360 nan 0.000 0.367 276 I N 1.916 122.433 120.570 -0.089 0.000 2.433 276 I HA 0.363 4.533 4.170 0.000 0.000 0.292 276 I C 0.438 176.477 176.117 -0.131 0.000 1.001 276 I CA -0.345 60.875 61.300 -0.134 0.000 1.119 276 I CB 1.796 39.724 38.000 -0.121 0.000 1.289 276 I HN 0.066 nan 8.210 nan 0.000 0.438 277 T N 6.155 120.600 114.554 -0.182 0.000 2.841 277 T HA 0.515 4.865 4.350 0.000 0.000 0.285 277 T C -0.996 173.574 174.700 -0.217 0.000 0.991 277 T CA -0.388 61.629 62.100 -0.139 0.000 0.966 277 T CB 0.946 69.752 68.868 -0.103 0.000 0.962 277 T HN 0.195 nan 8.240 nan 0.000 0.438 278 Y N 1.715 121.925 120.300 -0.151 0.000 2.328 278 Y HA 0.583 5.133 4.550 0.000 0.000 0.336 278 Y C 0.477 176.296 175.900 -0.134 0.000 0.960 278 Y CA -0.494 57.521 58.100 -0.142 0.000 1.134 278 Y CB 1.880 40.228 38.460 -0.187 0.000 1.166 278 Y HN 0.576 nan 8.280 nan 0.000 0.464 279 S N 4.102 119.820 115.700 0.030 0.000 2.614 279 S HA 0.415 4.885 4.470 0.000 0.000 0.288 279 S C -1.063 173.540 174.600 0.006 0.000 1.137 279 S CA -0.744 57.452 58.200 -0.005 0.000 0.992 279 S CB 0.303 63.489 63.200 -0.022 0.000 1.026 279 S HN 0.799 nan 8.310 nan 0.000 0.486 280 N N 2.529 121.225 118.700 -0.007 0.000 2.708 280 N HA -0.115 4.625 4.740 0.000 0.000 0.255 280 N C -1.015 174.506 175.510 0.019 0.000 1.046 280 N CA 0.773 53.824 53.050 0.001 0.000 0.715 280 N CB -1.141 37.347 38.487 0.002 0.000 0.895 280 N HN 0.587 nan 8.380 nan 0.000 0.545 281 I N 0.558 121.138 120.570 0.017 0.000 2.354 281 I HA 0.235 4.405 4.170 0.000 0.000 0.292 281 I C 0.773 176.898 176.117 0.014 0.000 0.989 281 I CA -0.306 61.014 61.300 0.034 0.000 1.188 281 I CB 1.652 39.677 38.000 0.042 0.000 1.342 281 I HN 0.177 nan 8.210 nan 0.000 0.457 282 Q N 6.361 126.175 119.800 0.025 0.000 2.293 282 Q HA 0.638 4.978 4.340 0.000 0.000 0.261 282 Q C -1.584 174.429 176.000 0.021 0.000 0.960 282 Q CA -0.572 55.242 55.803 0.018 0.000 0.882 282 Q CB 1.762 30.512 28.738 0.020 0.000 1.275 282 Q HN 0.580 nan 8.270 nan 0.000 0.445 283 L N 2.566 123.797 121.223 0.014 0.000 2.334 283 L HA 0.674 5.014 4.340 0.000 0.000 0.276 283 L C -0.585 176.294 176.870 0.016 0.000 1.014 283 L CA -0.818 54.031 54.840 0.015 0.000 0.815 283 L CB 1.926 43.990 42.059 0.008 0.000 1.268 283 L HN 0.731 nan 8.230 nan 0.000 0.428 284 S N -0.519 115.191 115.700 0.017 0.000 2.546 284 S HA 0.627 5.097 4.470 0.000 0.000 0.272 284 S C 0.221 174.828 174.600 0.013 0.000 1.140 284 S CA -0.187 58.022 58.200 0.015 0.000 0.920 284 S CB 1.764 64.974 63.200 0.016 0.000 1.083 284 S HN 1.108 nan 8.310 nan 0.000 0.476 285 G N 2.183 110.988 108.800 0.009 0.000 2.323 285 G HA2 -0.193 3.767 3.960 0.000 0.000 0.292 285 G HA3 -0.193 3.767 3.960 0.000 0.000 0.292 285 G C -0.026 174.875 174.900 0.002 0.000 1.040 285 G CA 0.034 45.136 45.100 0.004 0.000 0.942 285 G HN 0.798 nan 8.290 nan 0.000 0.506 286 I N 1.041 121.612 120.570 0.002 0.000 2.496 286 I HA 0.181 4.351 4.170 0.000 0.000 0.285 286 I C 1.847 177.951 176.117 -0.021 0.000 1.080 286 I CA 0.911 62.211 61.300 0.000 0.000 1.404 286 I CB 0.804 38.811 38.000 0.010 0.000 1.403 286 I HN 0.355 nan 8.210 nan 0.000 0.539 287 T N -0.107 114.426 114.554 -0.034 0.000 3.015 287 T HA 0.057 4.407 4.350 0.000 0.000 0.250 287 T C 0.907 175.530 174.700 -0.129 0.000 1.057 287 T CA 0.186 62.248 62.100 -0.065 0.000 1.066 287 T CB 0.565 69.402 68.868 -0.051 0.000 0.959 287 T HN 0.512 nan 8.240 nan 0.000 0.488 288 D N 0.021 120.322 120.400 -0.164 0.000 3.194 288 D HA 0.234 4.874 4.640 0.000 0.000 0.290 288 D C -0.860 175.119 176.300 -0.535 0.000 1.280 288 D CA 0.149 53.918 54.000 -0.385 0.000 1.058 288 D CB 0.683 41.267 40.800 -0.361 0.000 1.241 288 D HN 0.430 nan 8.370 nan 0.000 0.421 289 Y N -0.802 119.496 120.300 -0.003 0.000 2.433 289 Y HA 0.468 5.018 4.550 0.000 0.000 0.337 289 Y C 1.085 176.994 175.900 0.014 0.000 1.026 289 Y CA -0.710 57.403 58.100 0.023 0.000 1.037 289 Y CB 2.515 41.012 38.460 0.061 0.000 1.245 289 Y HN -0.025 nan 8.280 nan 0.000 0.443 290 G N 2.800 111.709 108.800 0.181 0.000 2.464 290 G HA2 -0.019 3.941 3.960 0.000 0.000 0.214 290 G HA3 -0.019 3.941 3.960 0.000 0.000 0.214 290 G C 0.226 175.162 174.900 0.060 0.000 1.218 290 G CA 0.710 45.867 45.100 0.095 0.000 0.794 290 G HN 0.498 nan 8.290 nan 0.000 0.542 291 I N -0.237 120.390 120.570 0.095 0.000 2.499 291 I HA 0.507 4.677 4.170 0.000 0.000 0.288 291 I C -1.373 174.781 176.117 0.062 0.000 1.048 291 I CA -0.798 60.514 61.300 0.020 0.000 1.062 291 I CB 2.815 40.839 38.000 0.041 0.000 1.238 291 I HN -0.026 nan 8.210 nan 0.000 0.426 292 V N 8.121 128.015 119.914 -0.033 0.000 2.623 292 V HA 0.608 4.728 4.120 0.000 0.000 0.304 292 V C -1.261 174.773 176.094 -0.100 0.000 1.054 292 V CA -0.202 62.027 62.300 -0.119 0.000 0.882 292 V CB 2.006 33.627 31.823 -0.336 0.000 1.002 292 V HN 0.590 nan 8.190 nan 0.000 0.424 293 I N 7.138 127.656 120.570 -0.086 0.000 2.468 293 I HA 0.593 4.763 4.170 0.000 0.000 0.285 293 I C -0.622 175.451 176.117 -0.074 0.000 1.039 293 I CA -0.271 61.015 61.300 -0.023 0.000 1.074 293 I CB 1.853 39.919 38.000 0.109 0.000 1.228 293 I HN 0.838 nan 8.210 nan 0.000 0.436 294 E N 5.375 125.557 120.200 -0.031 0.000 2.343 294 E HA 0.396 4.746 4.350 0.000 0.000 0.278 294 E C -1.350 175.298 176.600 0.079 0.000 0.910 294 E CA -0.859 55.514 56.400 -0.045 0.000 0.757 294 E CB 1.786 31.430 29.700 -0.094 0.000 1.218 294 E HN 0.500 nan 8.360 nan 0.000 0.435 295 Q N 1.329 121.168 119.800 0.065 0.000 2.201 295 Q HA 0.084 4.424 4.340 0.000 0.000 0.236 295 Q C -0.536 175.562 176.000 0.163 0.000 0.857 295 Q CA 0.000 55.871 55.803 0.114 0.000 1.025 295 Q CB 0.329 29.117 28.738 0.084 0.000 1.124 295 Q HN 0.550 nan 8.270 nan 0.000 0.473 296 D N -1.161 119.330 120.400 0.151 0.000 2.623 296 D HA -0.007 4.633 4.640 0.000 0.000 0.252 296 D C -0.524 175.794 176.300 0.029 0.000 1.294 296 D CA -0.471 53.574 54.000 0.076 0.000 0.824 296 D CB -0.302 40.462 40.800 -0.060 0.000 1.070 296 D HN 0.039 nan 8.370 nan 0.000 0.487 297 Y N 1.289 121.632 120.300 0.071 0.000 2.319 297 Y HA 0.357 4.907 4.550 0.000 0.000 0.328 297 Y C 0.620 176.574 175.900 0.089 0.000 1.133 297 Y CA 0.146 58.283 58.100 0.061 0.000 1.265 297 Y CB 1.126 39.617 38.460 0.052 0.000 1.218 297 Y HN -0.033 nan 8.280 nan 0.000 0.508 298 E N 2.934 123.230 120.200 0.159 0.000 2.291 298 E HA 0.210 4.560 4.350 0.000 0.000 0.276 298 E C -0.912 175.763 176.600 0.125 0.000 0.896 298 E CA -0.601 55.889 56.400 0.150 0.000 0.774 298 E CB 0.688 30.452 29.700 0.107 0.000 1.227 298 E HN 0.718 nan 8.360 nan 0.000 0.413 299 N N 2.847 121.624 118.700 0.127 0.000 2.721 299 N HA -0.247 4.493 4.740 0.000 0.000 0.249 299 N C 0.547 176.135 175.510 0.129 0.000 1.072 299 N CA 1.548 54.661 53.050 0.105 0.000 0.710 299 N CB -1.165 37.367 38.487 0.074 0.000 0.993 299 N HN 0.988 nan 8.380 nan 0.000 0.547 300 G N -2.336 106.583 108.800 0.200 0.000 2.179 300 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 300 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 300 G C -0.058 175.056 174.900 0.355 0.000 0.977 300 G CA 0.575 45.829 45.100 0.256 0.000 0.641 300 G HN 0.587 nan 8.290 nan 0.000 0.533 301 S N 1.259 117.084 115.700 0.207 0.000 2.549 301 S HA 0.720 5.190 4.470 0.000 0.000 0.280 301 S C -2.828 171.503 174.600 -0.447 0.000 1.109 301 S CA -1.017 57.149 58.200 -0.057 0.000 0.905 301 S CB 3.224 66.406 63.200 -0.029 0.000 1.081 301 S HN 0.174 nan 8.310 nan 0.000 0.477 302 P HA 0.167 nan 4.420 nan 0.000 0.271 302 P C 0.666 177.777 177.300 -0.316 0.000 1.216 302 P CA -0.174 62.519 63.100 -0.678 0.000 0.776 302 P CB 0.425 31.820 31.700 -0.508 0.000 0.881 303 T N -1.366 113.023 114.554 -0.275 0.000 3.051 303 T HA 0.238 4.588 4.350 0.000 0.000 0.255 303 T C 1.376 175.966 174.700 -0.183 0.000 1.085 303 T CA 0.880 62.839 62.100 -0.236 0.000 1.109 303 T CB -0.706 67.944 68.868 -0.362 0.000 0.921 303 T HN 0.595 nan 8.240 nan 0.000 0.488 304 G N 0.549 109.263 108.800 -0.142 0.000 2.213 304 G HA2 -0.190 3.770 3.960 0.000 0.000 0.236 304 G HA3 -0.190 3.770 3.960 0.000 0.000 0.236 304 G C 0.224 175.077 174.900 -0.077 0.000 0.991 304 G CA 0.160 45.219 45.100 -0.068 0.000 0.629 304 G HN 0.768 nan 8.290 nan 0.000 0.517 305 T N 3.842 118.301 114.554 -0.159 0.000 2.833 305 T HA 0.610 4.960 4.350 0.000 0.000 0.297 305 T C -2.562 172.095 174.700 -0.071 0.000 1.015 305 T CA -0.801 61.220 62.100 -0.131 0.000 0.963 305 T CB 3.176 71.923 68.868 -0.201 0.000 0.955 305 T HN 0.194 nan 8.240 nan 0.000 0.449 306 P HA 0.451 nan 4.420 nan 0.000 0.278 306 P C -0.637 176.804 177.300 0.235 0.000 1.258 306 P CA -0.511 62.663 63.100 0.124 0.000 0.811 306 P CB 1.050 32.775 31.700 0.041 0.000 1.063 307 S N -1.303 114.528 115.700 0.218 0.000 2.745 307 S HA 0.592 5.062 4.470 0.000 0.000 0.306 307 S C 0.603 175.225 174.600 0.037 0.000 1.137 307 S CA -0.208 58.051 58.200 0.098 0.000 0.900 307 S CB 0.735 63.897 63.200 -0.064 0.000 1.176 307 S HN 0.546 nan 8.310 nan 0.000 0.520 308 T N -3.766 110.785 114.554 -0.004 0.000 3.084 308 T HA 0.343 4.693 4.350 0.000 0.000 0.270 308 T C 1.433 176.127 174.700 -0.011 0.000 1.008 308 T CA 0.319 62.416 62.100 -0.005 0.000 0.900 308 T CB -0.259 68.601 68.868 -0.013 0.000 1.084 308 T HN 0.827 nan 8.240 nan 0.000 0.538 309 G N 1.531 110.317 108.800 -0.023 0.000 2.744 309 G HA2 0.269 4.229 3.960 0.000 0.000 0.211 309 G HA3 0.269 4.229 3.960 0.000 0.000 0.211 309 G C 0.502 175.397 174.900 -0.007 0.000 1.143 309 G CA 0.049 45.134 45.100 -0.024 0.000 0.788 309 G HN 0.626 nan 8.290 nan 0.000 0.534 310 I N 1.765 122.340 120.570 0.008 0.000 2.595 310 I HA 0.239 4.409 4.170 0.000 0.000 0.275 310 I C -2.511 173.628 176.117 0.037 0.000 1.092 310 I CA -2.095 59.217 61.300 0.019 0.000 1.145 310 I CB 2.232 40.246 38.000 0.024 0.000 1.276 310 I HN -0.173 nan 8.210 nan 0.000 0.497 311 P HA 0.152 nan 4.420 nan 0.000 0.266 311 P C -0.458 176.897 177.300 0.091 0.000 1.195 311 P CA 0.298 63.432 63.100 0.058 0.000 0.768 311 P CB 0.692 32.418 31.700 0.044 0.000 0.838 312 I N 2.651 123.315 120.570 0.157 0.000 2.437 312 I HA 0.300 4.470 4.170 0.000 0.000 0.279 312 I C 0.358 176.704 176.117 0.383 0.000 1.028 312 I CA -0.214 61.226 61.300 0.233 0.000 1.142 312 I CB 1.304 39.489 38.000 0.308 0.000 1.266 312 I HN 0.331 nan 8.210 nan 0.000 0.461 313 T N 0.050 114.759 114.554 0.257 0.000 2.901 313 T HA 0.412 4.762 4.350 0.000 0.000 0.293 313 T C -0.124 174.692 174.700 0.194 0.000 1.084 313 T CA -0.670 61.601 62.100 0.286 0.000 1.008 313 T CB 1.967 70.931 68.868 0.160 0.000 1.170 313 T HN 0.533 nan 8.240 nan 0.000 0.509 314 D N 0.049 120.584 120.400 0.226 0.000 2.697 314 D HA -0.142 4.498 4.640 0.000 0.000 0.238 314 D C -0.589 175.729 176.300 0.031 0.000 1.152 314 D CA 0.452 54.527 54.000 0.126 0.000 0.666 314 D CB -1.326 39.517 40.800 0.071 0.000 1.037 314 D HN 0.594 nan 8.370 nan 0.000 0.423 315 V N 1.074 120.957 119.914 -0.052 0.000 2.427 315 V HA 0.557 4.677 4.120 0.000 0.000 0.286 315 V C 0.935 176.965 176.094 -0.107 0.000 1.034 315 V CA -0.274 61.875 62.300 -0.252 0.000 0.893 315 V CB 2.091 33.443 31.823 -0.786 0.000 0.982 315 V HN 0.267 nan 8.190 nan 0.000 0.452 316 T N 4.277 118.782 114.554 -0.081 0.000 2.792 316 T HA 0.568 4.918 4.350 0.000 0.000 0.280 316 T C -0.557 174.082 174.700 -0.103 0.000 0.990 316 T CA -0.328 61.749 62.100 -0.037 0.000 0.960 316 T CB 1.536 70.392 68.868 -0.020 0.000 0.939 316 T HN 0.345 nan 8.240 nan 0.000 0.439 317 V N 3.590 123.391 119.914 -0.189 0.000 2.409 317 V HA 0.539 4.659 4.120 0.000 0.000 0.291 317 V C -0.757 175.166 176.094 -0.284 0.000 1.020 317 V CA -0.689 61.398 62.300 -0.356 0.000 0.848 317 V CB 1.752 33.047 31.823 -0.880 0.000 0.990 317 V HN 0.857 nan 8.190 nan 0.000 0.430 318 D N 4.025 124.318 120.400 -0.178 0.000 2.336 318 D HA 0.531 5.171 4.640 0.000 0.000 0.248 318 D C 0.139 176.383 176.300 -0.093 0.000 1.326 318 D CA 0.519 54.451 54.000 -0.113 0.000 0.973 318 D CB 1.051 41.816 40.800 -0.059 0.000 1.255 318 D HN 0.973 nan 8.370 nan 0.000 0.558 319 G N 2.011 110.748 108.800 -0.105 0.000 2.884 319 G HA2 -0.040 3.920 3.960 0.000 0.000 0.261 319 G HA3 -0.040 3.920 3.960 0.000 0.000 0.261 319 G C -0.726 174.128 174.900 -0.077 0.000 1.025 319 G CA -0.151 44.907 45.100 -0.070 0.000 1.228 319 G HN 0.582 nan 8.290 nan 0.000 0.558 320 V N 2.599 122.454 119.914 -0.099 0.000 2.409 320 V HA 0.870 4.990 4.120 0.000 0.000 0.290 320 V C 0.517 176.581 176.094 -0.051 0.000 1.017 320 V CA 0.146 62.393 62.300 -0.088 0.000 0.841 320 V CB 1.677 33.408 31.823 -0.154 0.000 1.003 320 V HN 1.324 nan 8.190 nan 0.000 0.426 321 T N 1.048 115.587 114.554 -0.025 0.000 2.901 321 T HA 1.009 5.359 4.350 0.000 0.000 0.293 321 T C -0.008 174.692 174.700 0.000 0.000 1.084 321 T CA -0.162 61.933 62.100 -0.008 0.000 1.008 321 T CB 2.366 71.232 68.868 -0.003 0.000 1.170 321 T HN 1.655 nan 8.240 nan 0.000 0.509 322 G N 0.566 109.370 108.800 0.007 0.000 2.325 322 G HA2 0.406 4.366 3.960 0.000 0.000 0.285 322 G HA3 0.406 4.366 3.960 0.000 0.000 0.285 322 G C -0.567 174.340 174.900 0.013 0.000 1.303 322 G CA -0.195 44.911 45.100 0.010 0.000 0.970 322 G HN 1.657 nan 8.290 nan 0.000 0.490 323 T N -1.463 113.098 114.554 0.012 0.000 2.824 323 T HA 0.761 5.111 4.350 0.000 0.000 0.280 323 T C -0.632 174.074 174.700 0.010 0.000 0.995 323 T CA -0.591 61.515 62.100 0.011 0.000 1.009 323 T CB 1.883 70.756 68.868 0.009 0.000 0.955 323 T HN 0.724 nan 8.240 nan 0.000 0.452 324 L N 2.164 123.392 121.223 0.008 0.000 2.333 324 L HA 0.555 4.895 4.340 0.000 0.000 0.269 324 L C 0.371 177.237 176.870 -0.006 0.000 1.010 324 L CA -0.697 54.144 54.840 0.002 0.000 0.818 324 L CB 1.842 43.904 42.059 0.006 0.000 1.306 324 L HN 0.683 nan 8.230 nan 0.000 0.430 325 E N 0.765 120.956 120.200 -0.016 0.000 2.392 325 E HA 0.020 4.371 4.350 0.000 0.000 0.256 325 E C 0.167 176.751 176.600 -0.025 0.000 1.145 325 E CA -0.191 56.197 56.400 -0.021 0.000 0.929 325 E CB 0.558 30.241 29.700 -0.028 0.000 0.998 325 E HN 0.461 nan 8.360 nan 0.000 0.442 326 D N 0.643 121.029 120.400 -0.024 0.000 2.149 326 D HA -0.176 4.464 4.640 0.000 0.000 0.198 326 D C 0.976 177.255 176.300 -0.035 0.000 0.990 326 D CA 1.377 55.362 54.000 -0.024 0.000 0.839 326 D CB 0.081 40.869 40.800 -0.021 0.000 0.948 326 D HN 0.367 nan 8.370 nan 0.000 0.460 327 D N -0.620 119.750 120.400 -0.049 0.000 2.363 327 D HA 0.218 4.858 4.640 0.000 0.000 0.214 327 D C -0.082 176.157 176.300 -0.101 0.000 1.093 327 D CA -0.149 53.810 54.000 -0.067 0.000 0.837 327 D CB 0.187 40.946 40.800 -0.068 0.000 0.948 327 D HN 0.041 nan 8.370 nan 0.000 0.507 328 A N -0.592 122.173 122.820 -0.093 0.000 2.332 328 A HA 0.541 4.861 4.320 0.000 0.000 0.258 328 A C 0.324 177.852 177.584 -0.093 0.000 1.087 328 A CA -0.140 51.822 52.037 -0.125 0.000 0.802 328 A CB 0.522 19.473 19.000 -0.081 0.000 1.042 328 A HN 0.170 nan 8.150 nan 0.000 0.489 329 T N 1.603 116.094 114.554 -0.105 0.000 2.797 329 T HA 0.285 4.635 4.350 0.000 0.000 0.279 329 T C 1.104 175.879 174.700 0.125 0.000 0.991 329 T CA -0.428 61.685 62.100 0.022 0.000 0.979 329 T CB 1.477 70.388 68.868 0.070 0.000 0.943 329 T HN 0.705 nan 8.240 nan 0.000 0.444 330 Q N 1.375 121.245 119.800 0.116 0.000 2.002 330 Q HA -0.014 4.326 4.340 0.000 0.000 0.204 330 Q C 0.236 176.351 176.000 0.191 0.000 0.988 330 Q CA 1.116 56.997 55.803 0.130 0.000 0.843 330 Q CB 0.123 28.926 28.738 0.109 0.000 0.908 330 Q HN 0.389 nan 8.270 nan 0.000 0.420 331 V N -0.138 119.909 119.914 0.222 0.000 2.686 331 V HA 0.284 4.404 4.120 0.000 0.000 0.306 331 V C -1.627 174.641 176.094 0.291 0.000 1.065 331 V CA -0.922 61.530 62.300 0.254 0.000 0.894 331 V CB 1.768 33.751 31.823 0.266 0.000 1.004 331 V HN 0.178 nan 8.190 nan 0.000 0.424 332 Y N 5.757 126.097 120.300 0.067 0.000 2.329 332 Y HA 0.757 5.307 4.550 0.000 0.000 0.328 332 Y C -1.008 174.869 175.900 -0.040 0.000 0.992 332 Y CA -1.512 56.577 58.100 -0.019 0.000 1.151 332 Y CB 1.594 39.956 38.460 -0.163 0.000 1.150 332 Y HN 0.586 nan 8.280 nan 0.000 0.450 333 I N 7.878 128.282 120.570 -0.278 0.000 2.439 333 I HA 0.333 4.503 4.170 0.000 0.000 0.285 333 I C -1.400 174.467 176.117 -0.418 0.000 1.021 333 I CA -0.788 60.352 61.300 -0.266 0.000 1.091 333 I CB 1.900 39.854 38.000 -0.076 0.000 1.242 333 I HN 0.507 nan 8.210 nan 0.000 0.439 334 L N 7.665 128.606 121.223 -0.471 0.000 2.433 334 L HA 0.511 4.851 4.340 0.000 0.000 0.256 334 L C -0.835 175.933 176.870 -0.170 0.000 1.063 334 L CA 0.130 54.752 54.840 -0.365 0.000 0.922 334 L CB 0.558 42.326 42.059 -0.486 0.000 1.238 334 L HN 0.607 nan 8.230 nan 0.000 0.466 335 c N 2.090 120.612 118.600 -0.129 0.000 2.365 335 c HA 0.821 5.391 4.570 0.000 0.000 0.349 335 c C 1.324 175.380 174.090 -0.057 0.000 1.191 335 c CA -0.490 55.794 56.329 -0.075 0.000 2.114 335 c CB 1.038 43.475 42.510 -0.121 0.000 2.367 335 c HN 0.906 nan 8.230 nan 0.000 0.530 336 G N 0.656 109.444 108.800 -0.021 0.000 2.684 336 G HA2 0.255 4.216 3.960 0.000 0.000 0.255 336 G HA3 0.255 4.216 3.960 0.000 0.000 0.255 336 G C -0.436 174.440 174.900 -0.041 0.000 1.219 336 G CA 0.026 45.120 45.100 -0.011 0.000 0.901 336 G HN 0.812 nan 8.290 nan 0.000 0.548 337 D N -0.601 119.780 120.400 -0.031 0.000 2.349 337 D HA 0.377 5.017 4.640 0.000 0.000 0.266 337 D C 1.408 177.679 176.300 -0.049 0.000 1.293 337 D CA 1.374 55.348 54.000 -0.043 0.000 0.926 337 D CB -0.232 40.551 40.800 -0.028 0.000 1.090 337 D HN 0.911 nan 8.370 nan 0.000 0.502 338 G N 2.961 111.718 108.800 -0.072 0.000 2.162 338 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 338 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 338 G C 0.966 175.829 174.900 -0.063 0.000 0.976 338 G CA 0.726 45.783 45.100 -0.072 0.000 0.655 338 G HN 0.738 nan 8.290 nan 0.000 0.533 339 S N -1.955 113.711 115.700 -0.056 0.000 2.556 339 S HA 0.435 4.905 4.470 0.000 0.000 0.216 339 S C 0.722 175.317 174.600 -0.008 0.000 0.970 339 S CA 0.422 58.609 58.200 -0.022 0.000 0.912 339 S CB 0.366 63.566 63.200 -0.001 0.000 0.790 339 S HN 0.763 nan 8.310 nan 0.000 0.504 340 c N 2.927 121.472 118.600 -0.090 0.000 2.369 340 c HA 0.911 5.481 4.570 0.000 0.000 0.322 340 c C 0.214 174.105 174.090 -0.331 0.000 1.258 340 c CA -0.713 55.535 56.329 -0.135 0.000 1.487 340 c CB 0.503 42.823 42.510 -0.316 0.000 2.165 340 c HN 0.638 nan 8.230 nan 0.000 0.483 341 S N 0.845 116.432 115.700 -0.187 0.000 2.565 341 S HA 0.677 5.147 4.470 0.000 0.000 0.269 341 S C -1.014 173.623 174.600 0.061 0.000 1.153 341 S CA -0.364 57.732 58.200 -0.173 0.000 0.835 341 S CB 1.335 64.489 63.200 -0.077 0.000 1.122 341 S HN 0.917 nan 8.310 nan 0.000 0.462 342 D N -0.070 120.362 120.400 0.052 0.000 2.760 342 D HA -0.114 4.526 4.640 0.000 0.000 0.244 342 D C -1.478 175.074 176.300 0.420 0.000 1.123 342 D CA 0.971 55.077 54.000 0.178 0.000 0.719 342 D CB -1.265 39.624 40.800 0.150 0.000 1.045 342 D HN 0.496 nan 8.370 nan 0.000 0.426 343 W N 0.407 121.748 121.300 0.067 0.000 2.551 343 W HA 0.600 5.260 4.660 -0.000 0.000 0.330 343 W C 0.457 177.071 176.519 0.159 0.000 1.063 343 W CA -0.743 56.682 57.345 0.135 0.000 1.222 343 W CB 1.231 30.803 29.460 0.187 0.000 1.349 343 W HN -0.112 nan 8.180 nan 0.000 0.536 344 T N 3.413 118.202 114.554 0.393 0.000 2.786 344 T HA 0.291 4.641 4.350 0.000 0.000 0.283 344 T C -1.386 173.510 174.700 0.327 0.000 0.992 344 T CA -0.423 61.848 62.100 0.285 0.000 0.954 344 T CB 0.975 69.939 68.868 0.161 0.000 0.934 344 T HN 0.355 nan 8.240 nan 0.000 0.440 345 W N 4.247 125.606 121.300 0.097 0.000 2.647 345 W HA 0.532 5.192 4.660 -0.000 0.000 0.328 345 W C -0.639 175.915 176.519 0.059 0.000 1.018 345 W CA -0.653 56.744 57.345 0.086 0.000 1.245 345 W CB 1.576 31.111 29.460 0.124 0.000 1.356 345 W HN 0.759 nan 8.180 nan 0.000 0.443 346 S N 2.077 117.778 115.700 0.001 0.000 2.565 346 S HA 0.631 5.101 4.470 0.000 0.000 0.269 346 S C 0.159 174.727 174.600 -0.053 0.000 1.153 346 S CA 0.037 58.260 58.200 0.038 0.000 0.835 346 S CB 1.370 64.600 63.200 0.051 0.000 1.122 346 S HN 1.457 nan 8.310 nan 0.000 0.462 347 G N -0.037 108.762 108.800 -0.002 0.000 2.179 347 G HA2 -0.197 3.763 3.960 0.000 0.000 0.257 347 G HA3 -0.197 3.763 3.960 0.000 0.000 0.257 347 G C -0.032 174.840 174.900 -0.046 0.000 1.010 347 G CA 0.102 45.189 45.100 -0.021 0.000 0.736 347 G HN 1.435 nan 8.290 nan 0.000 0.513 348 V N 1.001 120.893 119.914 -0.036 0.000 2.389 348 V HA 0.490 4.610 4.120 0.000 0.000 0.264 348 V C 0.063 176.181 176.094 0.039 0.000 1.049 348 V CA 0.316 62.599 62.300 -0.027 0.000 0.932 348 V CB 1.543 33.366 31.823 -0.001 0.000 1.011 348 V HN 0.393 nan 8.190 nan 0.000 0.475 349 D N 5.454 125.867 120.400 0.020 0.000 2.364 349 D HA 0.390 5.030 4.640 0.000 0.000 0.251 349 D C -0.743 175.573 176.300 0.027 0.000 1.282 349 D CA -0.237 53.782 54.000 0.031 0.000 0.927 349 D CB 0.656 41.469 40.800 0.023 0.000 1.267 349 D HN 0.357 nan 8.370 nan 0.000 0.531 350 L N 1.527 122.774 121.223 0.039 0.000 2.334 350 L HA 0.632 4.972 4.340 0.000 0.000 0.275 350 L C 0.379 177.268 176.870 0.032 0.000 1.036 350 L CA -0.907 53.953 54.840 0.034 0.000 0.807 350 L CB 1.890 43.977 42.059 0.045 0.000 1.231 350 L HN 0.379 nan 8.230 nan 0.000 0.438 351 S N 0.718 116.433 115.700 0.024 0.000 2.502 351 S HA 0.907 5.377 4.470 0.000 0.000 0.304 351 S C -0.158 174.453 174.600 0.017 0.000 1.097 351 S CA -0.093 58.119 58.200 0.020 0.000 1.045 351 S CB 1.800 65.009 63.200 0.016 0.000 1.019 351 S HN 1.224 nan 8.310 nan 0.000 0.481 352 G N 1.268 110.078 108.800 0.015 0.000 2.712 352 G HA2 0.431 4.391 3.960 0.000 0.000 0.683 352 G HA3 0.431 4.391 3.960 0.000 0.000 0.683 352 G C 0.431 175.338 174.900 0.011 0.000 1.320 352 G CA -0.120 44.986 45.100 0.010 0.000 0.847 352 G HN 2.713 nan 8.290 nan 0.000 0.553 353 G N -0.828 107.973 108.800 0.002 0.000 2.725 353 G HA2 0.254 4.214 3.960 0.000 0.000 0.220 353 G HA3 0.254 4.214 3.960 0.000 0.000 0.220 353 G C -0.222 174.679 174.900 0.002 0.000 1.357 353 G CA 0.634 45.732 45.100 -0.003 0.000 0.866 353 G HN 1.329 nan 8.290 nan 0.000 0.548 354 K N -0.566 119.834 120.400 0.000 0.000 2.221 354 K HA 0.671 4.992 4.320 0.000 0.000 0.243 354 K C -0.313 176.303 176.600 0.027 0.000 0.968 354 K CA -0.620 55.670 56.287 0.005 0.000 0.846 354 K CB 1.768 34.260 32.500 -0.013 0.000 1.141 354 K HN 0.483 nan 8.250 nan 0.000 0.434 355 T N 0.958 115.530 114.554 0.030 0.000 2.771 355 T HA 0.082 4.432 4.350 0.000 0.000 0.291 355 T C 0.051 174.778 174.700 0.046 0.000 0.954 355 T CA -0.213 61.915 62.100 0.047 0.000 1.045 355 T CB 1.143 70.034 68.868 0.039 0.000 0.917 355 T HN 0.460 nan 8.240 nan 0.000 0.484 356 S N 2.060 117.804 115.700 0.075 0.000 2.549 356 S HA 0.072 4.542 4.470 0.000 0.000 0.283 356 S C 0.773 175.411 174.600 0.063 0.000 1.320 356 S CA -0.674 57.573 58.200 0.078 0.000 1.058 356 S CB 0.209 63.509 63.200 0.167 0.000 0.882 356 S HN 0.800 nan 8.310 nan 0.000 0.498 357 D N 3.048 123.474 120.400 0.044 0.000 2.462 357 D HA 0.159 4.799 4.640 0.000 0.000 0.221 357 D C 0.428 176.758 176.300 0.049 0.000 1.173 357 D CA -0.100 53.921 54.000 0.035 0.000 0.831 357 D CB 0.064 40.874 40.800 0.016 0.000 1.001 357 D HN 0.534 nan 8.370 nan 0.000 0.499 358 K N -0.183 120.274 120.400 0.094 0.000 2.387 358 K HA 0.215 4.535 4.320 0.000 0.000 0.203 358 K C 0.012 176.739 176.600 0.212 0.000 1.030 358 K CA -0.312 56.059 56.287 0.140 0.000 1.099 358 K CB 0.641 33.223 32.500 0.138 0.000 0.863 358 K HN 0.090 nan 8.250 nan 0.000 0.529 359 c N 2.476 121.172 118.600 0.160 0.000 2.703 359 c HA 0.138 4.708 4.570 0.000 0.000 0.411 359 c C 0.483 174.563 174.090 -0.016 0.000 1.290 359 c CA -0.166 56.197 56.329 0.057 0.000 2.054 359 c CB -0.310 42.209 42.510 0.014 0.000 2.732 359 c HN 0.382 nan 8.230 nan 0.000 0.650 360 E N 1.403 121.555 120.200 -0.080 0.000 2.292 360 E HA 0.239 4.589 4.350 0.000 0.000 0.272 360 E C -0.681 175.843 176.600 -0.127 0.000 0.881 360 E CA -0.646 55.704 56.400 -0.083 0.000 0.754 360 E CB 1.180 30.843 29.700 -0.061 0.000 1.201 360 E HN 0.654 nan 8.360 nan 0.000 0.425 361 N N 0.362 118.988 118.700 -0.124 0.000 2.725 361 N HA -0.150 4.590 4.740 0.000 0.000 0.251 361 N C -0.549 174.816 175.510 -0.242 0.000 1.031 361 N CA 0.520 53.476 53.050 -0.157 0.000 0.720 361 N CB -1.259 37.148 38.487 -0.133 0.000 0.930 361 N HN 0.198 nan 8.380 nan 0.000 0.543 362 V N 1.021 120.783 119.914 -0.253 0.000 2.529 362 V HA 0.107 4.227 4.120 0.000 0.000 0.292 362 V C -1.357 174.475 176.094 -0.437 0.000 1.028 362 V CA -0.820 61.262 62.300 -0.363 0.000 1.074 362 V CB 0.431 32.077 31.823 -0.296 0.000 0.958 362 V HN 0.110 nan 8.190 nan 0.000 0.481 363 P HA 0.042 nan 4.420 nan 0.000 0.265 363 P C 1.004 178.077 177.300 -0.377 0.000 1.187 363 P CA 0.194 62.929 63.100 -0.609 0.000 0.766 363 P CB 0.518 31.593 31.700 -1.041 0.000 0.820 364 S N 1.887 117.438 115.700 -0.249 0.000 2.387 364 S HA -0.162 4.308 4.470 0.000 0.000 0.230 364 S C 2.048 176.576 174.600 -0.119 0.000 1.035 364 S CA 1.377 59.482 58.200 -0.159 0.000 1.014 364 S CB -1.496 61.639 63.200 -0.107 0.000 0.836 364 S HN 0.588 nan 8.310 nan 0.000 0.466 365 G N 0.957 109.712 108.800 -0.074 0.000 2.598 365 G HA2 0.460 4.420 3.960 0.000 0.000 0.215 365 G HA3 0.460 4.420 3.960 0.000 0.000 0.215 365 G C 0.381 175.265 174.900 -0.026 0.000 1.131 365 G CA 0.378 45.489 45.100 0.018 0.000 0.785 365 G HN 0.882 nan 8.290 nan 0.000 0.539 366 A N -0.867 121.799 122.820 -0.257 0.000 2.284 366 A HA 0.850 5.170 4.320 0.000 0.000 0.317 366 A C -0.220 176.938 177.584 -0.709 0.000 1.120 366 A CA -0.375 51.175 52.037 -0.811 0.000 0.900 366 A CB 1.625 19.999 19.000 -1.043 0.000 1.319 366 A HN 0.511 nan 8.150 nan 0.000 0.494 367 S N -1.928 113.222 115.700 -0.917 0.000 2.535 367 S HA 0.488 4.958 4.470 0.000 0.000 0.272 367 S C -0.600 173.864 174.600 -0.227 0.000 1.149 367 S CA -0.556 57.408 58.200 -0.393 0.000 0.888 367 S CB 0.470 63.557 63.200 -0.188 0.000 1.110 367 S HN 1.002 nan 8.310 nan 0.000 0.463 368 c N 0.000 118.538 118.600 -0.103 0.000 2.653 368 c HA 0.000 4.570 4.570 0.000 0.000 0.325 368 c CA 0.000 56.340 56.329 0.018 0.000 1.963 368 c CB 0.000 42.534 42.510 0.040 0.000 2.134 368 c HN 0.000 nan 8.230 nan 0.000 0.568