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 3iwp_1_E DATA FIRST_RESID 24 DATA SEQUENCE NGFLMEVcVD SVESAVNAER GGADRIELcS GLSEGGTTPS MGVLQVVKQS DATA SEQUENCE VQIPVFVMIR PRGGDFLYSD REIEVMKADI RLAKLYGADG LVFGALTEDG DATA SEQUENCE HIDKELCMSL MAICRPLPVT FHRAFDMVHD PMAALETLLT LGFERVLTSG DATA SEQUENCE CDSSALEGLP LIKRLIEQAK GRIVVMPGGG ITDRNLQRIL EGSGATEFHC DATA SEQUENCE SARSTRDSGM KFRNSSVAXX XXXXCSEYSL KVTDVTKVRT LNAIAKNI 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.491 175.510 -0.031 0.000 1.280 24 N CA 0.000 53.091 53.050 0.068 0.000 0.885 24 N CB 0.000 38.561 38.487 0.123 0.000 1.341 25 G N 0.162 108.862 108.800 -0.168 0.000 4.908 25 G HA2 0.395 4.355 3.960 0.000 0.000 0.267 25 G HA3 0.395 4.355 3.960 0.000 0.000 0.267 25 G C -1.334 173.306 174.900 -0.433 0.000 0.958 25 G CA -0.225 44.686 45.100 -0.315 0.000 0.743 25 G HN 0.338 nan 8.290 nan 0.000 0.410 26 F N 0.652 120.649 119.950 0.077 0.000 2.469 26 F HA 0.629 5.156 4.527 0.000 0.000 0.332 26 F C 0.159 176.021 175.800 0.103 0.000 1.103 26 F CA -1.010 57.073 58.000 0.138 0.000 0.979 26 F CB 2.218 41.353 39.000 0.226 0.000 1.137 26 F HN -0.228 nan 8.300 nan 0.000 0.463 27 L N 4.299 125.650 121.223 0.212 0.000 2.307 27 L HA 0.530 4.870 4.340 0.000 0.000 0.284 27 L C -0.437 176.201 176.870 -0.386 0.000 1.023 27 L CA -0.617 54.203 54.840 -0.032 0.000 0.810 27 L CB 1.825 43.845 42.059 -0.066 0.000 1.231 27 L HN 0.646 nan 8.230 nan 0.000 0.423 28 M N 4.519 123.817 119.600 -0.503 0.000 2.101 28 M HA 0.333 4.813 4.480 0.000 0.000 0.340 28 M C -0.664 175.336 176.300 -0.501 0.000 1.057 28 M CA -0.289 54.462 55.300 -0.915 0.000 0.984 28 M CB 1.291 33.536 32.600 -0.591 0.000 1.560 28 M HN 0.596 nan 8.290 nan 0.000 0.435 29 E N 4.178 124.085 120.200 -0.488 0.000 2.191 29 E HA 0.597 4.947 4.350 0.000 0.000 0.274 29 E C -1.856 174.551 176.600 -0.323 0.000 0.948 29 E CA -0.772 55.453 56.400 -0.291 0.000 0.802 29 E CB 1.872 31.473 29.700 -0.165 0.000 1.137 29 E HN 0.594 nan 8.360 nan 0.000 0.397 30 V N 3.935 123.706 119.914 -0.238 0.000 2.531 30 V HA 0.215 4.335 4.120 0.000 0.000 0.301 30 V C -0.147 175.867 176.094 -0.135 0.000 1.034 30 V CA -1.041 61.116 62.300 -0.238 0.000 0.865 30 V CB 1.488 33.228 31.823 -0.139 0.000 0.995 30 V HN 0.864 nan 8.190 nan 0.000 0.424 31 c N 4.782 123.301 118.600 -0.135 0.000 2.593 31 c HA 0.696 5.266 4.570 0.000 0.000 0.409 31 c C 0.233 174.329 174.090 0.010 0.000 1.304 31 c CA 0.159 56.508 56.329 0.033 0.000 2.007 31 c CB 0.352 42.930 42.510 0.114 0.000 2.614 31 c HN 0.778 nan 8.230 nan 0.000 0.585 32 V N 5.529 125.464 119.914 0.034 0.000 3.012 32 V HA 0.460 4.580 4.120 0.000 0.000 0.307 32 V C -0.286 175.827 176.094 0.031 0.000 1.166 32 V CA -0.289 62.025 62.300 0.022 0.000 0.974 32 V CB 2.371 34.201 31.823 0.011 0.000 1.040 32 V HN 1.004 nan 8.190 nan 0.000 0.428 33 D N 2.044 122.457 120.400 0.023 0.000 2.482 33 D HA 0.153 4.793 4.640 0.000 0.000 0.251 33 D C 0.803 177.112 176.300 0.015 0.000 1.073 33 D CA 0.904 54.917 54.000 0.021 0.000 0.892 33 D CB 0.294 41.106 40.800 0.019 0.000 1.202 33 D HN 0.628 nan 8.370 nan 0.000 0.496 34 S N -0.421 115.286 115.700 0.011 0.000 2.745 34 S HA 0.476 4.946 4.470 0.000 0.000 0.292 34 S C 1.170 175.776 174.600 0.010 0.000 1.133 34 S CA -0.520 57.685 58.200 0.008 0.000 0.998 34 S CB 1.719 64.923 63.200 0.006 0.000 1.087 34 S HN -0.098 nan 8.310 nan 0.000 0.551 35 V N 0.868 120.788 119.914 0.009 0.000 2.488 35 V HA -0.053 4.067 4.120 0.000 0.000 0.246 35 V C 2.719 178.819 176.094 0.009 0.000 1.046 35 V CA 1.885 64.191 62.300 0.011 0.000 1.053 35 V CB -1.139 30.689 31.823 0.010 0.000 0.679 35 V HN 1.027 nan 8.190 nan 0.000 0.458 36 E N 0.640 120.845 120.200 0.008 0.000 2.038 36 E HA -0.230 4.120 4.350 0.000 0.000 0.195 36 E C 2.310 178.914 176.600 0.006 0.000 1.000 36 E CA 1.861 58.266 56.400 0.007 0.000 0.803 36 E CB -0.089 29.615 29.700 0.007 0.000 0.750 36 E HN 0.584 nan 8.360 nan 0.000 0.448 37 S N 0.314 116.017 115.700 0.006 0.000 2.399 37 S HA -0.124 4.346 4.470 0.000 0.000 0.231 37 S C 1.961 176.562 174.600 0.002 0.000 1.022 37 S CA 0.860 59.062 58.200 0.003 0.000 0.983 37 S CB -0.152 63.050 63.200 0.003 0.000 0.803 37 S HN 0.468 nan 8.310 nan 0.000 0.480 38 A N 0.785 123.609 122.820 0.006 0.000 1.898 38 A HA -0.013 4.307 4.320 0.000 0.000 0.216 38 A C 2.319 179.906 177.584 0.005 0.000 1.181 38 A CA 1.286 53.327 52.037 0.007 0.000 0.620 38 A CB -0.864 18.145 19.000 0.015 0.000 0.819 38 A HN 0.343 nan 8.150 nan 0.000 0.442 39 V N 0.722 120.640 119.914 0.006 0.000 2.427 39 V HA -0.201 3.919 4.120 0.000 0.000 0.248 39 V C 2.108 178.204 176.094 0.003 0.000 1.051 39 V CA 2.272 64.576 62.300 0.006 0.000 1.048 39 V CB -0.823 31.005 31.823 0.008 0.000 0.666 39 V HN 0.584 nan 8.190 nan 0.000 0.456 40 N N 0.698 119.399 118.700 0.002 0.000 2.244 40 N HA -0.062 4.678 4.740 0.000 0.000 0.183 40 N C 1.779 177.287 175.510 -0.004 0.000 1.016 40 N CA 1.488 54.538 53.050 0.000 0.000 0.866 40 N CB -0.540 37.947 38.487 0.001 0.000 0.980 40 N HN 0.508 nan 8.380 nan 0.000 0.430 41 A N 0.894 123.709 122.820 -0.008 0.000 1.902 41 A HA -0.156 4.165 4.320 0.000 0.000 0.217 41 A C 2.145 179.719 177.584 -0.016 0.000 1.181 41 A CA 1.482 53.508 52.037 -0.018 0.000 0.623 41 A CB -0.509 18.474 19.000 -0.028 0.000 0.818 41 A HN 0.377 nan 8.150 nan 0.000 0.443 42 E N -0.727 119.467 120.200 -0.010 0.000 2.107 42 E HA -0.201 4.149 4.350 0.000 0.000 0.191 42 E C 2.161 178.760 176.600 -0.001 0.000 0.982 42 E CA 0.896 57.292 56.400 -0.007 0.000 0.809 42 E CB -0.052 29.647 29.700 -0.001 0.000 0.756 42 E HN 0.396 nan 8.360 nan 0.000 0.459 43 R N -0.312 120.188 120.500 0.001 0.000 2.249 43 R HA -0.071 4.269 4.340 0.000 0.000 0.230 43 R C 1.648 177.951 176.300 0.004 0.000 1.121 43 R CA 1.420 57.522 56.100 0.003 0.000 0.997 43 R CB -0.296 30.006 30.300 0.004 0.000 0.867 43 R HN 0.198 nan 8.270 nan 0.000 0.465 44 G N -2.686 106.115 108.800 0.002 0.000 3.192 44 G HA2 0.331 4.291 3.960 0.000 0.000 0.239 44 G HA3 0.331 4.291 3.960 0.000 0.000 0.239 44 G C 0.688 175.593 174.900 0.009 0.000 1.084 44 G CA 0.142 45.246 45.100 0.006 0.000 0.784 44 G HN 0.463 nan 8.290 nan 0.000 0.540 45 G N -0.887 107.915 108.800 0.004 0.000 2.184 45 G HA2 0.154 4.114 3.960 0.000 0.000 0.206 45 G HA3 0.154 4.114 3.960 0.000 0.000 0.206 45 G C 0.649 175.545 174.900 -0.007 0.000 0.995 45 G CA 0.126 45.230 45.100 0.006 0.000 0.651 45 G HN 1.373 nan 8.290 nan 0.000 0.511 46 A N 0.421 123.227 122.820 -0.024 0.000 2.561 46 A HA 0.429 4.749 4.320 0.000 0.000 0.234 46 A C 1.220 178.767 177.584 -0.061 0.000 1.055 46 A CA 1.233 53.235 52.037 -0.059 0.000 0.756 46 A CB 0.246 19.203 19.000 -0.072 0.000 0.986 46 A HN 0.263 nan 8.150 nan 0.000 0.505 47 D N 0.332 120.675 120.400 -0.095 0.000 2.327 47 D HA 0.080 4.720 4.640 0.000 0.000 0.205 47 D C 0.892 177.130 176.300 -0.103 0.000 0.989 47 D CA 0.931 54.880 54.000 -0.085 0.000 0.873 47 D CB 0.300 41.044 40.800 -0.095 0.000 0.955 47 D HN 0.612 nan 8.370 nan 0.000 0.515 48 R N -0.251 120.163 120.500 -0.142 0.000 2.692 48 R HA 0.548 4.888 4.340 0.000 0.000 0.269 48 R C -1.963 174.248 176.300 -0.148 0.000 1.030 48 R CA -0.545 55.450 56.100 -0.176 0.000 0.882 48 R CB 1.576 31.681 30.300 -0.324 0.000 1.250 48 R HN -0.146 nan 8.270 nan 0.000 0.465 49 I N 1.182 121.688 120.570 -0.105 0.000 2.619 49 I HA 0.278 4.448 4.170 0.000 0.000 0.292 49 I C -0.911 175.220 176.117 0.022 0.000 1.100 49 I CA -0.566 60.711 61.300 -0.040 0.000 1.043 49 I CB 2.392 40.392 38.000 -0.002 0.000 1.239 49 I HN 0.578 nan 8.210 nan 0.000 0.420 50 E N 6.568 126.802 120.200 0.056 0.000 2.133 50 E HA 0.412 4.762 4.350 0.000 0.000 0.274 50 E C -1.312 175.358 176.600 0.118 0.000 0.930 50 E CA -0.647 55.838 56.400 0.141 0.000 0.770 50 E CB 1.360 31.175 29.700 0.192 0.000 1.104 50 E HN 0.494 nan 8.360 nan 0.000 0.403 51 L N 5.136 126.435 121.223 0.126 0.000 2.313 51 L HA 0.159 4.499 4.340 0.000 0.000 0.282 51 L C 0.152 177.081 176.870 0.097 0.000 1.092 51 L CA -0.417 54.479 54.840 0.094 0.000 0.831 51 L CB 0.500 42.608 42.059 0.082 0.000 1.159 51 L HN 0.881 nan 8.230 nan 0.000 0.442 52 c N -0.332 118.316 118.600 0.079 0.000 2.503 52 c HA 0.122 4.693 4.570 0.000 0.000 0.344 52 c C 1.251 175.375 174.090 0.057 0.000 1.610 52 c CA -0.346 56.032 56.329 0.081 0.000 2.351 52 c CB 0.079 42.643 42.510 0.089 0.000 2.044 52 c HN 0.859 nan 8.230 nan 0.000 0.680 53 S N 0.651 116.376 115.700 0.042 0.000 3.275 53 S HA 0.152 4.623 4.470 0.000 0.000 0.385 53 S C 0.441 175.056 174.600 0.025 0.000 0.887 53 S CA 0.948 59.165 58.200 0.027 0.000 1.346 53 S CB -1.445 61.767 63.200 0.020 0.000 0.955 53 S HN 1.549 nan 8.310 nan 0.000 0.587 54 G N 0.464 109.278 108.800 0.024 0.000 3.298 54 G HA2 0.003 3.963 3.960 0.000 0.000 0.226 54 G HA3 0.003 3.963 3.960 0.000 0.000 0.226 54 G C 0.393 175.306 174.900 0.021 0.000 1.138 54 G CA -0.090 45.021 45.100 0.019 0.000 1.136 54 G HN 0.510 nan 8.290 nan 0.000 0.618 55 L N 0.448 121.685 121.223 0.023 0.000 2.042 55 L HA -0.124 4.217 4.340 0.000 0.000 0.210 55 L C 2.939 179.821 176.870 0.020 0.000 1.076 55 L CA 1.897 56.754 54.840 0.028 0.000 0.749 55 L CB -0.559 41.516 42.059 0.028 0.000 0.893 55 L HN 0.330 nan 8.230 nan 0.000 0.432 56 S N -0.275 115.432 115.700 0.011 0.000 2.374 56 S HA -0.182 4.288 4.470 0.000 0.000 0.227 56 S C 1.645 176.246 174.600 0.001 0.000 1.037 56 S CA 1.361 59.564 58.200 0.005 0.000 1.024 56 S CB -0.241 62.958 63.200 -0.001 0.000 0.861 56 S HN 0.436 nan 8.310 nan 0.000 0.456 57 E N 0.068 120.268 120.200 -0.001 0.000 2.502 57 E HA 0.169 4.519 4.350 0.000 0.000 0.194 57 E C 1.458 178.053 176.600 -0.009 0.000 1.062 57 E CA 0.596 56.990 56.400 -0.010 0.000 0.867 57 E CB -0.218 29.475 29.700 -0.011 0.000 0.888 57 E HN 0.612 nan 8.360 nan 0.000 0.510 58 G N 0.410 109.214 108.800 0.007 0.000 2.176 58 G HA2 -0.177 3.783 3.960 0.000 0.000 0.232 58 G HA3 -0.177 3.783 3.960 0.000 0.000 0.232 58 G C 0.555 175.470 174.900 0.024 0.000 0.986 58 G CA 0.164 45.272 45.100 0.013 0.000 0.643 58 G HN 0.799 nan 8.290 nan 0.000 0.522 59 G N -1.684 107.135 108.800 0.031 0.000 3.014 59 G HA2 0.581 4.541 3.960 0.000 0.000 0.683 59 G HA3 0.581 4.541 3.960 0.000 0.000 0.683 59 G C -0.358 174.577 174.900 0.059 0.000 1.271 59 G CA 0.519 45.650 45.100 0.051 0.000 0.843 59 G HN 2.393 nan 8.290 nan 0.000 0.612 60 T N -0.813 113.777 114.554 0.059 0.000 3.109 60 T HA 0.697 5.047 4.350 0.000 0.000 0.311 60 T C 0.340 175.073 174.700 0.055 0.000 1.011 60 T CA 0.350 62.485 62.100 0.059 0.000 1.026 60 T CB 1.542 70.432 68.868 0.037 0.000 1.047 60 T HN 2.386 nan 8.240 nan 0.000 0.448 61 T N 5.337 119.929 114.554 0.062 0.000 2.343 61 T HA -0.013 4.338 4.350 0.000 0.000 0.183 61 T C -1.850 172.869 174.700 0.031 0.000 1.034 61 T CA -0.126 62.002 62.100 0.048 0.000 1.198 61 T CB -0.534 68.349 68.868 0.026 0.000 0.977 61 T HN 0.634 nan 8.240 nan 0.000 0.433 62 P HA 0.291 nan 4.420 nan 0.000 0.277 62 P C -0.199 177.098 177.300 -0.005 0.000 1.271 62 P CA -0.669 62.441 63.100 0.017 0.000 0.795 62 P CB 0.571 32.286 31.700 0.027 0.000 1.101 63 S N 0.003 115.692 115.700 -0.018 0.000 2.593 63 S HA 0.139 4.609 4.470 0.000 0.000 0.269 63 S C 1.479 176.037 174.600 -0.069 0.000 1.334 63 S CA -0.516 57.657 58.200 -0.045 0.000 1.015 63 S CB -0.029 63.144 63.200 -0.046 0.000 0.912 63 S HN 0.246 nan 8.310 nan 0.000 0.541 64 M N 2.038 121.560 119.600 -0.129 0.000 2.394 64 M HA 0.062 4.542 4.480 0.000 0.000 0.264 64 M C 2.235 178.411 176.300 -0.207 0.000 1.073 64 M CA 1.190 56.361 55.300 -0.216 0.000 1.111 64 M CB -2.137 30.198 32.600 -0.441 0.000 1.401 64 M HN 0.982 nan 8.290 nan 0.000 0.448 65 G N 1.035 109.742 108.800 -0.155 0.000 2.545 65 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 65 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 65 G C 1.577 176.443 174.900 -0.056 0.000 1.218 65 G CA 1.643 46.683 45.100 -0.101 0.000 0.787 65 G HN 0.325 nan 8.290 nan 0.000 0.571 66 V N 1.609 121.501 119.914 -0.037 0.000 2.233 66 V HA -0.256 3.864 4.120 0.000 0.000 0.252 66 V C 2.731 178.824 176.094 -0.002 0.000 1.063 66 V CA 1.902 64.195 62.300 -0.012 0.000 1.032 66 V CB -1.000 30.821 31.823 -0.003 0.000 0.645 66 V HN 0.368 nan 8.190 nan 0.000 0.446 67 L N -0.183 121.037 121.223 -0.005 0.000 2.021 67 L HA -0.313 4.027 4.340 0.000 0.000 0.215 67 L C 2.630 179.523 176.870 0.038 0.000 1.074 67 L CA 2.434 57.288 54.840 0.022 0.000 0.760 67 L CB -0.715 41.359 42.059 0.024 0.000 0.889 67 L HN 0.530 nan 8.230 nan 0.000 0.433 68 Q N -1.189 118.621 119.800 0.017 0.000 2.016 68 Q HA -0.169 4.171 4.340 0.000 0.000 0.200 68 Q C 2.172 178.195 176.000 0.039 0.000 0.978 68 Q CA 1.742 57.574 55.803 0.049 0.000 0.833 68 Q CB -0.082 28.672 28.738 0.027 0.000 0.895 68 Q HN 0.437 nan 8.270 nan 0.000 0.427 69 V N 0.157 120.082 119.914 0.018 0.000 2.427 69 V HA -0.186 3.934 4.120 0.000 0.000 0.248 69 V C 2.183 178.291 176.094 0.023 0.000 1.051 69 V CA 1.102 63.412 62.300 0.018 0.000 1.048 69 V CB -0.271 31.556 31.823 0.008 0.000 0.666 69 V HN 0.167 nan 8.190 nan 0.000 0.456 70 V N -0.195 119.734 119.914 0.025 0.000 2.270 70 V HA -0.222 3.898 4.120 0.000 0.000 0.245 70 V C 2.517 178.633 176.094 0.036 0.000 1.043 70 V CA 2.004 64.322 62.300 0.029 0.000 1.014 70 V CB -0.582 31.261 31.823 0.033 0.000 0.645 70 V HN 0.438 nan 8.190 nan 0.000 0.447 71 K N 1.041 121.468 120.400 0.046 0.000 2.286 71 K HA -0.210 4.110 4.320 0.000 0.000 0.203 71 K C 1.649 178.274 176.600 0.042 0.000 1.045 71 K CA 1.593 57.911 56.287 0.052 0.000 0.935 71 K CB -0.323 32.216 32.500 0.065 0.000 0.737 71 K HN 0.796 nan 8.250 nan 0.000 0.460 72 Q N -1.112 118.710 119.800 0.037 0.000 2.241 72 Q HA 0.222 4.562 4.340 0.000 0.000 0.296 72 Q C -0.156 175.859 176.000 0.025 0.000 0.889 72 Q CA 0.022 55.843 55.803 0.031 0.000 1.089 72 Q CB 0.580 29.337 28.738 0.032 0.000 1.195 72 Q HN 0.121 nan 8.270 nan 0.000 0.451 73 S N -2.003 113.711 115.700 0.024 0.000 2.760 73 S HA 0.326 4.796 4.470 0.000 0.000 0.263 73 S C -0.118 174.493 174.600 0.019 0.000 1.007 73 S CA -0.239 57.972 58.200 0.019 0.000 1.358 73 S CB 0.956 64.166 63.200 0.017 0.000 1.228 73 S HN 0.106 nan 8.310 nan 0.000 0.684 74 V N 2.880 122.807 119.914 0.022 0.000 2.851 74 V HA 0.428 4.548 4.120 0.000 0.000 0.307 74 V C -0.361 175.748 176.094 0.025 0.000 1.129 74 V CA -0.594 61.719 62.300 0.021 0.000 0.932 74 V CB 2.408 34.244 31.823 0.023 0.000 1.024 74 V HN 0.377 nan 8.190 nan 0.000 0.426 75 Q N 3.374 123.187 119.800 0.022 0.000 2.317 75 Q HA 0.214 4.554 4.340 0.000 0.000 0.220 75 Q C 0.621 176.637 176.000 0.026 0.000 0.873 75 Q CA 0.225 56.042 55.803 0.024 0.000 0.936 75 Q CB 0.420 29.170 28.738 0.019 0.000 1.105 75 Q HN 0.850 nan 8.270 nan 0.000 0.520 76 I N 0.544 121.127 120.570 0.022 0.000 2.575 76 I HA 0.315 4.485 4.170 0.000 0.000 0.285 76 I C -2.189 173.951 176.117 0.040 0.000 1.085 76 I CA -2.369 58.942 61.300 0.019 0.000 1.403 76 I CB 0.275 38.274 38.000 -0.002 0.000 1.409 76 I HN -0.268 nan 8.210 nan 0.000 0.557 77 P HA -0.031 nan 4.420 nan 0.000 0.257 77 P C -0.415 176.986 177.300 0.170 0.000 1.189 77 P CA 0.084 63.261 63.100 0.128 0.000 0.780 77 P CB 0.311 32.101 31.700 0.151 0.000 0.772 78 V N 6.166 126.201 119.914 0.202 0.000 2.368 78 V HA 0.156 4.276 4.120 0.000 0.000 0.266 78 V C 0.675 176.994 176.094 0.375 0.000 1.045 78 V CA -0.171 62.258 62.300 0.216 0.000 0.899 78 V CB -0.656 31.246 31.823 0.131 0.000 1.006 78 V HN 0.296 nan 8.190 nan 0.000 0.470 79 F N 3.982 123.960 119.950 0.046 0.000 2.368 79 F HA 0.611 5.138 4.527 0.000 0.000 0.315 79 F C 0.424 176.264 175.800 0.067 0.000 1.145 79 F CA -0.996 57.039 58.000 0.059 0.000 1.095 79 F CB 1.382 40.421 39.000 0.065 0.000 1.286 79 F HN 0.118 nan 8.300 nan 0.000 0.530 80 V N 2.900 122.941 119.914 0.211 0.000 2.567 80 V HA 0.176 4.296 4.120 0.000 0.000 0.298 80 V C -0.335 175.848 176.094 0.149 0.000 1.047 80 V CA -0.962 61.425 62.300 0.145 0.000 0.880 80 V CB 1.562 33.437 31.823 0.088 0.000 1.009 80 V HN 0.696 nan 8.190 nan 0.000 0.429 81 M N 6.810 126.507 119.600 0.162 0.000 2.260 81 M HA 0.225 4.706 4.480 0.000 0.000 0.348 81 M C -0.597 175.790 176.300 0.144 0.000 1.342 81 M CA 0.934 56.342 55.300 0.179 0.000 1.040 81 M CB -0.005 32.695 32.600 0.167 0.000 1.810 81 M HN 0.419 nan 8.290 nan 0.000 0.453 82 I N 6.605 127.276 120.570 0.169 0.000 2.621 82 I HA 0.347 4.517 4.170 0.000 0.000 0.276 82 I C -0.511 175.682 176.117 0.127 0.000 1.118 82 I CA 0.039 61.400 61.300 0.101 0.000 1.159 82 I CB -0.042 37.986 38.000 0.047 0.000 1.357 82 I HN 0.733 nan 8.210 nan 0.000 0.513 83 R N 7.066 127.642 120.500 0.127 0.000 2.473 83 R HA 0.412 4.752 4.340 0.000 0.000 0.303 83 R C -1.968 174.372 176.300 0.066 0.000 1.002 83 R CA -1.204 54.987 56.100 0.151 0.000 0.884 83 R CB 2.454 32.918 30.300 0.273 0.000 1.173 83 R HN 0.066 nan 8.270 nan 0.000 0.464 84 P HA -0.101 nan 4.420 nan 0.000 0.239 84 P C -0.909 176.416 177.300 0.043 0.000 1.184 84 P CA 0.723 63.820 63.100 -0.005 0.000 0.760 84 P CB 0.170 31.830 31.700 -0.066 0.000 0.884 85 R N -4.091 116.453 120.500 0.074 0.000 3.110 85 R HA 0.506 4.846 4.340 0.000 0.000 0.287 85 R C -0.313 175.998 176.300 0.019 0.000 0.969 85 R CA -0.834 55.293 56.100 0.045 0.000 0.828 85 R CB -0.532 29.796 30.300 0.046 0.000 1.354 85 R HN -0.144 nan 8.270 nan 0.000 0.524 86 G N -0.513 108.271 108.800 -0.028 0.000 2.508 86 G HA2 0.552 4.512 3.960 0.000 0.000 0.278 86 G HA3 0.552 4.512 3.960 0.000 0.000 0.278 86 G C 0.547 175.348 174.900 -0.164 0.000 1.389 86 G CA -0.070 44.978 45.100 -0.086 0.000 1.050 86 G HN 1.301 nan 8.290 nan 0.000 0.522 87 G N -0.395 108.274 108.800 -0.219 0.000 2.562 87 G HA2 -0.148 3.812 3.960 0.000 0.000 0.250 87 G HA3 -0.148 3.812 3.960 0.000 0.000 0.250 87 G C 0.159 174.734 174.900 -0.542 0.000 1.269 87 G CA 0.387 45.321 45.100 -0.275 0.000 0.919 87 G HN 1.256 nan 8.290 nan 0.000 0.574 88 D N 0.082 120.211 120.400 -0.452 0.000 2.360 88 D HA 0.353 4.994 4.640 0.000 0.000 0.242 88 D C 0.443 176.264 176.300 -0.797 0.000 1.184 88 D CA 0.038 53.717 54.000 -0.535 0.000 0.930 88 D CB 0.527 41.178 40.800 -0.248 0.000 1.161 88 D HN 0.310 nan 8.370 nan 0.000 0.447 89 F N -0.663 119.106 119.950 -0.303 0.000 2.750 89 F HA 0.231 4.758 4.527 0.000 0.000 0.297 89 F C 0.614 176.014 175.800 -0.666 0.000 1.138 89 F CA -0.670 56.983 58.000 -0.578 0.000 1.346 89 F CB 0.166 39.101 39.000 -0.107 0.000 0.965 89 F HN 0.062 nan 8.300 nan 0.000 0.514 90 L N 2.144 123.122 121.223 -0.409 0.000 2.302 90 L HA 0.328 4.668 4.340 0.000 0.000 0.285 90 L C -1.029 175.672 176.870 -0.281 0.000 1.090 90 L CA -0.351 54.355 54.840 -0.223 0.000 0.866 90 L CB -0.047 41.956 42.059 -0.093 0.000 1.244 90 L HN 0.154 nan 8.230 nan 0.000 0.435 91 Y N 2.233 122.591 120.300 0.097 0.000 2.310 91 Y HA 0.236 4.786 4.550 0.000 0.000 0.326 91 Y C 1.089 177.018 175.900 0.049 0.000 1.151 91 Y CA -0.523 57.617 58.100 0.066 0.000 1.195 91 Y CB 1.613 40.119 38.460 0.076 0.000 1.210 91 Y HN 0.613 nan 8.280 nan 0.000 0.483 92 S N 0.190 116.016 115.700 0.209 0.000 2.645 92 S HA 0.114 4.584 4.470 0.000 0.000 0.266 92 S C 0.402 175.064 174.600 0.104 0.000 1.258 92 S CA -0.724 57.548 58.200 0.120 0.000 0.990 92 S CB 1.056 64.305 63.200 0.081 0.000 0.967 92 S HN 0.668 nan 8.310 nan 0.000 0.556 93 D N 0.871 121.312 120.400 0.067 0.000 2.133 93 D HA -0.091 4.549 4.640 0.000 0.000 0.195 93 D C 2.075 178.392 176.300 0.029 0.000 0.997 93 D CA 1.503 55.530 54.000 0.046 0.000 0.840 93 D CB -0.225 40.595 40.800 0.034 0.000 0.947 93 D HN 0.565 nan 8.370 nan 0.000 0.452 94 R N 0.373 120.891 120.500 0.029 0.000 2.092 94 R HA -0.045 4.295 4.340 0.000 0.000 0.231 94 R C 2.222 178.525 176.300 0.006 0.000 1.119 94 R CA 0.895 57.004 56.100 0.015 0.000 0.970 94 R CB -0.087 30.223 30.300 0.016 0.000 0.864 94 R HN 0.328 nan 8.270 nan 0.000 0.440 95 E N 0.937 121.153 120.200 0.027 0.000 2.051 95 E HA -0.201 4.149 4.350 0.000 0.000 0.192 95 E C 2.098 178.649 176.600 -0.080 0.000 0.991 95 E CA 1.577 57.979 56.400 0.003 0.000 0.799 95 E CB -0.307 29.456 29.700 0.106 0.000 0.748 95 E HN 0.450 nan 8.360 nan 0.000 0.449 96 I N -0.489 120.053 120.570 -0.047 0.000 2.335 96 I HA -0.242 3.928 4.170 0.000 0.000 0.251 96 I C 1.817 177.877 176.117 -0.095 0.000 1.129 96 I CA 1.525 62.768 61.300 -0.094 0.000 1.402 96 I CB -0.268 37.724 38.000 -0.013 0.000 1.069 96 I HN -0.003 nan 8.210 nan 0.000 0.424 97 E N 1.292 121.459 120.200 -0.056 0.000 2.077 97 E HA -0.139 4.211 4.350 0.000 0.000 0.193 97 E C 2.403 178.966 176.600 -0.062 0.000 0.989 97 E CA 1.595 57.966 56.400 -0.049 0.000 0.800 97 E CB -0.092 29.593 29.700 -0.027 0.000 0.746 97 E HN 0.450 nan 8.360 nan 0.000 0.452 98 V N 1.307 121.181 119.914 -0.066 0.000 2.427 98 V HA -0.283 3.837 4.120 0.000 0.000 0.248 98 V C 2.251 178.288 176.094 -0.095 0.000 1.051 98 V CA 1.566 63.825 62.300 -0.067 0.000 1.048 98 V CB -0.423 31.366 31.823 -0.057 0.000 0.666 98 V HN 0.333 nan 8.190 nan 0.000 0.456 99 M N -0.459 119.052 119.600 -0.148 0.000 2.080 99 M HA -0.247 4.233 4.480 0.000 0.000 0.260 99 M C 2.303 178.507 176.300 -0.160 0.000 1.068 99 M CA 2.015 57.199 55.300 -0.192 0.000 1.109 99 M CB -0.688 31.728 32.600 -0.307 0.000 1.342 99 M HN 0.242 nan 8.290 nan 0.000 0.405 100 K N 0.583 120.899 120.400 -0.140 0.000 2.009 100 K HA -0.129 4.191 4.320 0.000 0.000 0.210 100 K C 2.215 178.771 176.600 -0.073 0.000 1.049 100 K CA 1.631 57.852 56.287 -0.109 0.000 0.929 100 K CB -0.407 32.042 32.500 -0.085 0.000 0.714 100 K HN 0.317 nan 8.250 nan 0.000 0.440 101 A N 2.028 124.814 122.820 -0.057 0.000 1.883 101 A HA -0.246 4.074 4.320 0.000 0.000 0.217 101 A C 1.828 179.399 177.584 -0.022 0.000 1.186 101 A CA 2.049 54.067 52.037 -0.032 0.000 0.624 101 A CB -0.576 18.409 19.000 -0.024 0.000 0.822 101 A HN 0.251 nan 8.150 nan 0.000 0.444 102 D N -0.181 120.199 120.400 -0.034 0.000 2.178 102 D HA -0.107 4.533 4.640 0.000 0.000 0.202 102 D C 1.992 178.282 176.300 -0.016 0.000 0.974 102 D CA 0.981 54.970 54.000 -0.019 0.000 0.841 102 D CB -0.184 40.598 40.800 -0.030 0.000 0.953 102 D HN 0.357 nan 8.370 nan 0.000 0.478 103 I N 2.057 122.597 120.570 -0.050 0.000 2.091 103 I HA -0.279 3.892 4.170 0.000 0.000 0.239 103 I C 2.559 178.661 176.117 -0.026 0.000 1.061 103 I CA 1.314 62.582 61.300 -0.052 0.000 1.317 103 I CB -0.912 37.029 38.000 -0.098 0.000 1.031 103 I HN 0.151 nan 8.210 nan 0.000 0.401 104 R N 0.700 121.185 120.500 -0.025 0.000 2.193 104 R HA -0.053 4.287 4.340 0.000 0.000 0.213 104 R C 2.069 178.376 176.300 0.012 0.000 1.055 104 R CA 0.711 56.801 56.100 -0.017 0.000 0.995 104 R CB -0.453 29.832 30.300 -0.026 0.000 0.893 104 R HN 0.287 nan 8.270 nan 0.000 0.459 105 L N 1.217 122.471 121.223 0.052 0.000 2.044 105 L HA 0.006 4.347 4.340 0.000 0.000 0.205 105 L C 2.641 179.637 176.870 0.210 0.000 1.075 105 L CA 1.850 56.783 54.840 0.155 0.000 0.747 105 L CB -1.104 41.041 42.059 0.144 0.000 0.903 105 L HN 0.320 nan 8.230 nan 0.000 0.435 106 A N -0.290 122.597 122.820 0.112 0.000 1.902 106 A HA -0.192 4.128 4.320 0.000 0.000 0.217 106 A C 2.265 179.895 177.584 0.076 0.000 1.181 106 A CA 1.243 53.341 52.037 0.102 0.000 0.623 106 A CB -0.297 18.733 19.000 0.050 0.000 0.818 106 A HN 0.268 nan 8.150 nan 0.000 0.443 107 K N -0.334 120.080 120.400 0.024 0.000 2.015 107 K HA -0.162 4.158 4.320 0.000 0.000 0.216 107 K C 1.948 178.532 176.600 -0.027 0.000 1.052 107 K CA 1.384 57.663 56.287 -0.013 0.000 0.937 107 K CB -0.847 31.632 32.500 -0.034 0.000 0.719 107 K HN 0.471 nan 8.250 nan 0.000 0.446 108 L N 0.504 121.692 121.223 -0.058 0.000 2.127 108 L HA -0.183 4.158 4.340 0.000 0.000 0.211 108 L C 1.271 177.945 176.870 -0.327 0.000 1.089 108 L CA 1.801 56.515 54.840 -0.211 0.000 0.757 108 L CB -0.380 41.501 42.059 -0.298 0.000 0.899 108 L HN 0.207 nan 8.230 nan 0.000 0.434 109 Y N -0.684 119.612 120.300 -0.008 0.000 2.493 109 Y HA 0.311 4.861 4.550 0.000 0.000 0.275 109 Y C 1.566 177.467 175.900 0.002 0.000 1.183 109 Y CA 0.497 58.595 58.100 -0.002 0.000 1.258 109 Y CB 0.350 38.810 38.460 0.000 0.000 1.108 109 Y HN 0.320 nan 8.280 nan 0.000 0.521 110 G N -0.537 108.309 108.800 0.076 0.000 2.175 110 G HA2 -0.109 3.851 3.960 0.000 0.000 0.182 110 G HA3 -0.109 3.851 3.960 0.000 0.000 0.182 110 G C 0.266 175.194 174.900 0.048 0.000 1.003 110 G CA -0.417 44.714 45.100 0.052 0.000 0.666 110 G HN 0.515 nan 8.290 nan 0.000 0.506 111 A N 0.438 123.286 122.820 0.045 0.000 2.567 111 A HA 0.462 4.782 4.320 0.000 0.000 0.240 111 A C 1.190 178.763 177.584 -0.020 0.000 1.053 111 A CA 1.138 53.189 52.037 0.023 0.000 0.755 111 A CB 0.264 19.268 19.000 0.008 0.000 0.978 111 A HN 0.249 nan 8.150 nan 0.000 0.507 112 D N 1.487 121.882 120.400 -0.010 0.000 2.327 112 D HA 0.203 4.843 4.640 0.000 0.000 0.205 112 D C 0.881 176.973 176.300 -0.346 0.000 0.989 112 D CA 1.527 55.505 54.000 -0.036 0.000 0.873 112 D CB 0.443 41.332 40.800 0.147 0.000 0.955 112 D HN 0.711 nan 8.370 nan 0.000 0.515 113 G N -0.100 108.304 108.800 -0.660 0.000 2.692 113 G HA2 0.608 4.568 3.960 0.000 0.000 0.291 113 G HA3 0.608 4.568 3.960 0.000 0.000 0.291 113 G C -1.726 172.809 174.900 -0.608 0.000 1.423 113 G CA -0.640 43.656 45.100 -1.339 0.000 0.843 113 G HN 0.001 nan 8.290 nan 0.000 0.486 114 L N 0.362 121.349 121.223 -0.394 0.000 2.385 114 L HA 0.641 4.981 4.340 0.000 0.000 0.273 114 L C -0.665 176.264 176.870 0.098 0.000 0.990 114 L CA -1.115 53.700 54.840 -0.042 0.000 0.821 114 L CB 2.453 44.536 42.059 0.040 0.000 1.279 114 L HN 0.268 nan 8.230 nan 0.000 0.412 115 V N 3.859 123.879 119.914 0.178 0.000 2.409 115 V HA 0.608 4.729 4.120 0.000 0.000 0.291 115 V C -0.568 175.605 176.094 0.132 0.000 1.020 115 V CA -0.501 61.891 62.300 0.153 0.000 0.848 115 V CB 1.243 33.197 31.823 0.220 0.000 0.990 115 V HN 0.633 nan 8.190 nan 0.000 0.430 116 F N 2.025 121.781 119.950 -0.325 0.000 2.779 116 F HA 1.002 5.529 4.527 0.000 0.000 0.316 116 F C -0.216 174.823 175.800 -1.268 0.000 1.164 116 F CA -0.807 56.827 58.000 -0.609 0.000 0.924 116 F CB 1.799 40.688 39.000 -0.185 0.000 1.348 116 F HN 0.687 nan 8.300 nan 0.000 0.467 117 G N 0.469 108.775 108.800 -0.824 0.000 2.760 117 G HA2 0.767 4.728 3.960 0.000 0.000 0.296 117 G HA3 0.767 4.728 3.960 0.000 0.000 0.296 117 G C -2.280 172.619 174.900 -0.002 0.000 1.427 117 G CA -0.338 44.013 45.100 -1.248 0.000 1.109 117 G HN 1.228 nan 8.290 nan 0.000 0.553 118 A N 2.044 125.022 122.820 0.262 0.000 2.380 118 A HA 0.935 5.255 4.320 0.000 0.000 0.315 118 A C -1.081 176.754 177.584 0.420 0.000 1.101 118 A CA -0.738 51.599 52.037 0.501 0.000 0.771 118 A CB 1.901 21.236 19.000 0.558 0.000 1.287 118 A HN 0.824 nan 8.150 nan 0.000 0.436 119 L N 0.283 121.694 121.223 0.313 0.000 2.415 119 L HA 0.620 4.960 4.340 0.000 0.000 0.256 119 L C 0.027 177.005 176.870 0.180 0.000 1.010 119 L CA -0.194 54.794 54.840 0.248 0.000 0.826 119 L CB 2.321 44.524 42.059 0.239 0.000 1.405 119 L HN 0.857 nan 8.230 nan 0.000 0.410 120 T N -0.205 114.449 114.554 0.167 0.000 2.944 120 T HA 0.254 4.604 4.350 0.000 0.000 0.284 120 T C 0.814 175.577 174.700 0.105 0.000 1.010 120 T CA -0.279 61.903 62.100 0.137 0.000 1.025 120 T CB 1.151 70.113 68.868 0.157 0.000 1.079 120 T HN 0.604 nan 8.240 nan 0.000 0.516 121 E N 0.888 121.137 120.200 0.082 0.000 2.153 121 E HA -0.095 4.255 4.350 0.000 0.000 0.194 121 E C 1.516 178.148 176.600 0.053 0.000 0.988 121 E CA 1.258 57.690 56.400 0.053 0.000 0.811 121 E CB 0.024 29.748 29.700 0.039 0.000 0.746 121 E HN 0.550 nan 8.360 nan 0.000 0.466 122 D N -0.483 119.979 120.400 0.102 0.000 2.310 122 D HA -0.035 4.605 4.640 0.000 0.000 0.212 122 D C 1.111 177.436 176.300 0.041 0.000 0.965 122 D CA 1.181 55.258 54.000 0.128 0.000 0.879 122 D CB 0.137 41.123 40.800 0.310 0.000 0.921 122 D HN 0.359 nan 8.370 nan 0.000 0.510 123 G N 0.909 109.730 108.800 0.036 0.000 2.130 123 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 123 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 123 G C -0.180 174.637 174.900 -0.137 0.000 0.999 123 G CA -0.212 44.860 45.100 -0.047 0.000 0.686 123 G HN 0.422 nan 8.290 nan 0.000 0.515 124 H N -0.860 118.255 119.070 0.075 0.000 2.544 124 H HA 0.642 5.198 4.556 0.000 0.000 0.342 124 H C 0.843 176.217 175.328 0.076 0.000 1.185 124 H CA -0.271 55.814 56.048 0.062 0.000 1.264 124 H CB 1.310 31.104 29.762 0.055 0.000 1.607 124 H HN 0.542 nan 8.280 nan 0.000 0.550 125 I N -0.195 120.483 120.570 0.179 0.000 2.588 125 I HA 0.093 4.263 4.170 0.000 0.000 0.283 125 I C -0.023 176.197 176.117 0.172 0.000 1.119 125 I CA -0.213 61.172 61.300 0.142 0.000 1.419 125 I CB 0.477 38.422 38.000 -0.092 0.000 1.394 125 I HN 0.433 nan 8.210 nan 0.000 0.562 126 D N 5.299 125.832 120.400 0.222 0.000 2.352 126 D HA 0.153 4.793 4.640 0.000 0.000 0.245 126 D C 0.601 177.022 176.300 0.201 0.000 1.224 126 D CA -0.178 53.940 54.000 0.197 0.000 0.879 126 D CB 1.106 42.032 40.800 0.210 0.000 1.057 126 D HN 0.596 nan 8.370 nan 0.000 0.491 127 K N 2.327 122.814 120.400 0.144 0.000 1.984 127 K HA -0.091 4.229 4.320 0.000 0.000 0.209 127 K C 1.712 178.397 176.600 0.143 0.000 1.046 127 K CA 0.908 57.275 56.287 0.133 0.000 0.934 127 K CB -0.048 32.501 32.500 0.081 0.000 0.717 127 K HN 0.423 nan 8.250 nan 0.000 0.438 128 E N 0.612 120.879 120.200 0.112 0.000 2.204 128 E HA -0.149 4.201 4.350 0.000 0.000 0.195 128 E C 1.904 178.573 176.600 0.115 0.000 0.990 128 E CA 0.578 57.035 56.400 0.095 0.000 0.821 128 E CB 0.024 29.765 29.700 0.069 0.000 0.750 128 E HN 0.236 nan 8.360 nan 0.000 0.477 129 L N 0.068 121.381 121.223 0.150 0.000 2.027 129 L HA -0.202 4.138 4.340 0.000 0.000 0.206 129 L C 2.432 179.438 176.870 0.227 0.000 1.074 129 L CA 1.101 56.042 54.840 0.169 0.000 0.745 129 L CB -0.173 42.011 42.059 0.209 0.000 0.898 129 L HN 0.308 nan 8.230 nan 0.000 0.433 130 C N -0.496 119.012 119.300 0.346 0.000 2.440 130 C HA -0.181 4.279 4.460 0.000 0.000 0.278 130 C C 2.778 177.976 174.990 0.347 0.000 1.295 130 C CA 0.605 59.948 59.018 0.541 0.000 1.738 130 C CB -0.644 27.482 27.740 0.642 0.000 1.987 130 C HN 0.532 nan 8.230 nan 0.000 0.492 131 M N 1.524 121.247 119.600 0.206 0.000 2.073 131 M HA -0.197 4.284 4.480 0.000 0.000 0.258 131 M C 2.455 178.793 176.300 0.064 0.000 1.070 131 M CA 2.535 57.898 55.300 0.105 0.000 1.103 131 M CB -0.516 32.130 32.600 0.077 0.000 1.321 131 M HN 0.635 nan 8.290 nan 0.000 0.405 132 S N 0.199 115.935 115.700 0.060 0.000 2.377 132 S HA -0.033 4.437 4.470 0.000 0.000 0.223 132 S C 1.830 176.415 174.600 -0.025 0.000 1.030 132 S CA 0.761 58.970 58.200 0.014 0.000 0.970 132 S CB -0.840 62.367 63.200 0.012 0.000 0.830 132 S HN 0.432 nan 8.310 nan 0.000 0.473 133 L N 0.573 121.769 121.223 -0.044 0.000 2.017 133 L HA -0.046 4.294 4.340 0.000 0.000 0.208 133 L C 3.025 179.847 176.870 -0.080 0.000 1.073 133 L CA 1.314 56.041 54.840 -0.189 0.000 0.745 133 L CB -0.611 41.109 42.059 -0.565 0.000 0.894 133 L HN 0.311 nan 8.230 nan 0.000 0.432 134 M N -0.214 119.426 119.600 0.067 0.000 2.144 134 M HA -0.253 4.227 4.480 0.000 0.000 0.260 134 M C 2.402 178.673 176.300 -0.048 0.000 1.067 134 M CA 2.188 57.486 55.300 -0.003 0.000 1.095 134 M CB -0.633 31.909 32.600 -0.096 0.000 1.365 134 M HN 0.359 nan 8.290 nan 0.000 0.406 135 A N -0.114 122.684 122.820 -0.035 0.000 1.930 135 A HA -0.125 4.195 4.320 0.000 0.000 0.217 135 A C 1.944 179.500 177.584 -0.046 0.000 1.175 135 A CA 1.256 53.270 52.037 -0.039 0.000 0.627 135 A CB -0.738 18.246 19.000 -0.027 0.000 0.815 135 A HN 0.539 nan 8.150 nan 0.000 0.443 136 I N -0.910 119.627 120.570 -0.055 0.000 2.676 136 I HA -0.214 3.956 4.170 0.000 0.000 0.259 136 I C 2.108 178.189 176.117 -0.060 0.000 1.194 136 I CA 0.439 61.703 61.300 -0.061 0.000 1.473 136 I CB -0.275 37.678 38.000 -0.077 0.000 1.096 136 I HN 0.341 nan 8.210 nan 0.000 0.443 137 C N 0.126 119.392 119.300 -0.056 0.000 2.475 137 C HA 0.075 4.535 4.460 0.000 0.000 0.279 137 C C 1.627 176.583 174.990 -0.056 0.000 1.322 137 C CA -0.308 58.682 59.018 -0.045 0.000 1.734 137 C CB -0.809 26.931 27.740 -0.000 0.000 2.005 137 C HN 0.267 nan 8.230 nan 0.000 0.495 138 R N 1.687 122.151 120.500 -0.060 0.000 2.623 138 R HA 0.093 4.433 4.340 0.000 0.000 0.271 138 R C -1.486 174.783 176.300 -0.053 0.000 1.043 138 R CA -0.800 55.264 56.100 -0.061 0.000 1.083 138 R CB -0.169 30.096 30.300 -0.059 0.000 0.974 138 R HN 0.320 nan 8.270 nan 0.000 0.436 139 P HA 0.076 nan 4.420 nan 0.000 0.253 139 P C 0.164 177.428 177.300 -0.061 0.000 1.260 139 P CA 0.199 63.269 63.100 -0.050 0.000 0.800 139 P CB 0.372 32.048 31.700 -0.039 0.000 1.162 140 L N 2.494 123.671 121.223 -0.077 0.000 2.456 140 L HA 0.178 4.519 4.340 0.000 0.000 0.272 140 L C -1.708 175.087 176.870 -0.125 0.000 1.189 140 L CA -1.848 52.924 54.840 -0.113 0.000 0.846 140 L CB -0.297 41.677 42.059 -0.141 0.000 1.111 140 L HN -0.099 nan 8.230 nan 0.000 0.475 141 P HA 0.085 nan 4.420 nan 0.000 0.268 141 P C -0.921 176.282 177.300 -0.162 0.000 1.204 141 P CA -0.068 62.964 63.100 -0.113 0.000 0.768 141 P CB 0.925 32.611 31.700 -0.024 0.000 0.842 142 V N 2.183 122.078 119.914 -0.032 0.000 2.628 142 V HA 0.592 4.712 4.120 0.000 0.000 0.306 142 V C 0.490 176.732 176.094 0.247 0.000 1.045 142 V CA -0.527 61.810 62.300 0.062 0.000 0.905 142 V CB 1.819 33.634 31.823 -0.013 0.000 0.997 142 V HN 0.682 nan 8.190 nan 0.000 0.436 143 T N 3.159 117.852 114.554 0.232 0.000 2.812 143 T HA 0.571 4.921 4.350 0.000 0.000 0.282 143 T C -1.028 173.617 174.700 -0.091 0.000 0.990 143 T CA -0.345 61.858 62.100 0.171 0.000 0.960 143 T CB 0.687 69.669 68.868 0.190 0.000 0.948 143 T HN 0.407 nan 8.240 nan 0.000 0.438 144 F N 7.505 127.167 119.950 -0.480 0.000 2.471 144 F HA 0.315 4.842 4.527 0.000 0.000 0.365 144 F C 1.121 176.672 175.800 -0.415 0.000 1.095 144 F CA -0.129 57.377 58.000 -0.823 0.000 1.174 144 F CB 0.298 38.617 39.000 -1.137 0.000 1.105 144 F HN 0.858 nan 8.300 nan 0.000 0.535 145 H N 3.769 122.554 119.070 -0.475 0.000 2.309 145 H HA 0.367 4.923 4.556 0.000 0.000 0.280 145 H C 0.835 176.022 175.328 -0.236 0.000 1.641 145 H CA -0.586 55.296 56.048 -0.276 0.000 1.505 145 H CB -0.034 29.610 29.762 -0.197 0.000 1.731 145 H HN 0.546 nan 8.280 nan 0.000 0.748 146 R N -0.436 120.068 120.500 0.006 0.000 2.346 146 R HA 0.166 4.506 4.340 0.000 0.000 0.199 146 R C 1.743 177.974 176.300 -0.114 0.000 1.015 146 R CA 0.500 56.589 56.100 -0.018 0.000 1.058 146 R CB -0.303 29.978 30.300 -0.031 0.000 0.921 146 R HN 0.652 nan 8.270 nan 0.000 0.475 147 A N 0.691 123.247 122.820 -0.440 0.000 2.131 147 A HA -0.203 4.117 4.320 0.000 0.000 0.220 147 A C 1.691 179.212 177.584 -0.104 0.000 1.158 147 A CA 0.881 52.377 52.037 -0.901 0.000 0.665 147 A CB -0.492 17.641 19.000 -1.444 0.000 0.795 147 A HN 0.392 nan 8.150 nan 0.000 0.460 148 F N 1.548 121.485 119.950 -0.021 0.000 2.102 148 F HA -0.163 4.364 4.527 0.000 0.000 0.298 148 F C 1.524 177.326 175.800 0.003 0.000 1.105 148 F CA 2.008 60.039 58.000 0.051 0.000 1.239 148 F CB -0.240 38.791 39.000 0.051 0.000 0.991 148 F HN 0.284 nan 8.300 nan 0.000 0.474 149 D N -0.208 120.164 120.400 -0.046 0.000 2.351 149 D HA -0.132 4.508 4.640 0.000 0.000 0.216 149 D C 1.894 178.128 176.300 -0.110 0.000 0.968 149 D CA 0.818 54.746 54.000 -0.120 0.000 0.899 149 D CB -0.171 40.633 40.800 0.007 0.000 0.907 149 D HN 0.353 nan 8.370 nan 0.000 0.514 150 M N 0.322 119.883 119.600 -0.066 0.000 2.371 150 M HA 0.111 4.591 4.480 0.000 0.000 0.246 150 M C 0.606 176.882 176.300 -0.039 0.000 1.103 150 M CA -0.109 55.191 55.300 0.002 0.000 1.010 150 M CB 0.705 33.388 32.600 0.138 0.000 1.457 150 M HN -0.247 nan 8.290 nan 0.000 0.486 151 V N 0.179 120.009 119.914 -0.141 0.000 3.083 151 V HA -0.022 4.098 4.120 0.000 0.000 0.306 151 V C 1.475 177.491 176.094 -0.129 0.000 1.077 151 V CA 0.335 62.544 62.300 -0.151 0.000 1.073 151 V CB 1.595 33.274 31.823 -0.239 0.000 1.081 151 V HN 0.393 nan 8.190 nan 0.000 0.474 152 H N 1.330 120.242 119.070 -0.263 0.000 2.451 152 H HA 0.198 4.755 4.556 0.000 0.000 0.294 152 H C 0.676 175.878 175.328 -0.211 0.000 1.028 152 H CA 1.257 57.161 56.048 -0.240 0.000 1.349 152 H CB 0.339 29.928 29.762 -0.288 0.000 1.444 152 H HN 0.592 nan 8.280 nan 0.000 0.538 153 D N 0.924 121.132 120.400 -0.320 0.000 2.460 153 D HA 0.136 4.776 4.640 0.000 0.000 0.268 153 D C -2.090 174.106 176.300 -0.174 0.000 1.153 153 D CA -2.057 51.779 54.000 -0.274 0.000 0.929 153 D CB 1.142 41.830 40.800 -0.187 0.000 1.015 153 D HN 0.225 nan 8.370 nan 0.000 0.502 154 P HA -0.054 nan 4.420 nan 0.000 0.242 154 P C 1.087 178.427 177.300 0.067 0.000 1.198 154 P CA 0.503 63.464 63.100 -0.232 0.000 0.756 154 P CB 0.268 31.766 31.700 -0.335 0.000 0.911 155 M N -1.152 118.460 119.600 0.020 0.000 2.940 155 M HA 0.182 4.662 4.480 0.000 0.000 0.248 155 M C 2.220 178.546 176.300 0.043 0.000 1.379 155 M CA 0.966 56.292 55.300 0.043 0.000 1.262 155 M CB -1.393 31.210 32.600 0.004 0.000 1.201 155 M HN -0.095 nan 8.290 nan 0.000 0.553 156 A N 0.852 123.688 122.820 0.026 0.000 1.933 156 A HA 0.057 4.377 4.320 0.000 0.000 0.218 156 A C 2.367 179.979 177.584 0.047 0.000 1.175 156 A CA 2.079 54.137 52.037 0.036 0.000 0.628 156 A CB -0.867 18.162 19.000 0.048 0.000 0.814 156 A HN 0.464 nan 8.150 nan 0.000 0.444 157 A N -0.273 122.587 122.820 0.067 0.000 1.877 157 A HA -0.075 4.245 4.320 0.000 0.000 0.216 157 A C 2.156 179.774 177.584 0.056 0.000 1.186 157 A CA 1.730 53.813 52.037 0.076 0.000 0.620 157 A CB -0.713 18.354 19.000 0.112 0.000 0.822 157 A HN 0.716 nan 8.150 nan 0.000 0.443 158 L N -0.331 120.974 121.223 0.137 0.000 2.012 158 L HA -0.193 4.147 4.340 0.000 0.000 0.210 158 L C 2.293 179.131 176.870 -0.053 0.000 1.073 158 L CA 2.742 57.565 54.840 -0.028 0.000 0.748 158 L CB -0.502 41.566 42.059 0.015 0.000 0.891 158 L HN 0.439 nan 8.230 nan 0.000 0.431 159 E N -0.929 119.265 120.200 -0.010 0.000 2.118 159 E HA -0.186 4.164 4.350 0.000 0.000 0.195 159 E C 2.003 178.593 176.600 -0.017 0.000 0.992 159 E CA 1.848 58.241 56.400 -0.011 0.000 0.804 159 E CB -0.268 29.434 29.700 0.003 0.000 0.741 159 E HN 0.612 nan 8.360 nan 0.000 0.458 160 T N 0.349 114.889 114.554 -0.024 0.000 2.857 160 T HA -0.050 4.300 4.350 0.000 0.000 0.266 160 T C 1.862 176.532 174.700 -0.049 0.000 1.048 160 T CA 0.866 62.949 62.100 -0.028 0.000 1.139 160 T CB -0.127 68.725 68.868 -0.027 0.000 0.874 160 T HN 0.106 nan 8.240 nan 0.000 0.455 161 L N 0.853 121.998 121.223 -0.129 0.000 2.027 161 L HA -0.037 4.303 4.340 0.000 0.000 0.206 161 L C 2.499 179.379 176.870 0.017 0.000 1.074 161 L CA 1.069 55.818 54.840 -0.152 0.000 0.745 161 L CB -0.804 41.008 42.059 -0.412 0.000 0.898 161 L HN 0.309 nan 8.230 nan 0.000 0.433 162 L N -2.414 118.795 121.223 -0.024 0.000 2.046 162 L HA -0.114 4.226 4.340 0.000 0.000 0.208 162 L C 2.506 179.388 176.870 0.019 0.000 1.077 162 L CA 2.100 56.943 54.840 0.005 0.000 0.747 162 L CB -1.853 40.196 42.059 -0.016 0.000 0.896 162 L HN 0.047 nan 8.230 nan 0.000 0.432 163 T N -0.612 113.950 114.554 0.013 0.000 2.915 163 T HA -0.011 4.339 4.350 0.000 0.000 0.269 163 T C 1.712 176.426 174.700 0.023 0.000 1.071 163 T CA 1.404 63.512 62.100 0.014 0.000 1.132 163 T CB -0.355 68.519 68.868 0.009 0.000 0.878 163 T HN 0.400 nan 8.240 nan 0.000 0.479 164 L N -0.091 121.165 121.223 0.053 0.000 2.492 164 L HA 0.311 4.651 4.340 0.000 0.000 0.223 164 L C 1.866 178.728 176.870 -0.013 0.000 1.132 164 L CA 0.544 55.418 54.840 0.057 0.000 0.850 164 L CB -0.190 41.963 42.059 0.157 0.000 0.966 164 L HN 0.503 nan 8.230 nan 0.000 0.454 165 G N -0.345 108.468 108.800 0.021 0.000 2.140 165 G HA2 -0.266 3.694 3.960 0.000 0.000 0.211 165 G HA3 -0.266 3.694 3.960 0.000 0.000 0.211 165 G C 0.030 174.891 174.900 -0.065 0.000 1.013 165 G CA -0.644 44.438 45.100 -0.030 0.000 0.705 165 G HN 0.095 nan 8.290 nan 0.000 0.508 166 F N 0.528 120.451 119.950 -0.044 0.000 2.518 166 F HA 0.429 4.956 4.527 0.000 0.000 0.359 166 F C 1.694 177.470 175.800 -0.039 0.000 1.118 166 F CA 0.254 58.225 58.000 -0.047 0.000 1.287 166 F CB 0.789 39.740 39.000 -0.081 0.000 1.132 166 F HN 0.092 nan 8.300 nan 0.000 0.587 167 E N 1.303 121.597 120.200 0.157 0.000 2.107 167 E HA -0.006 4.344 4.350 0.000 0.000 0.191 167 E C 0.112 176.769 176.600 0.095 0.000 0.982 167 E CA 1.163 57.627 56.400 0.105 0.000 0.809 167 E CB 0.218 29.983 29.700 0.107 0.000 0.756 167 E HN 0.459 nan 8.360 nan 0.000 0.459 168 R N -1.044 119.527 120.500 0.119 0.000 2.836 168 R HA 0.644 4.984 4.340 0.000 0.000 0.269 168 R C -1.473 174.814 176.300 -0.021 0.000 1.010 168 R CA -0.858 55.272 56.100 0.050 0.000 0.930 168 R CB 2.573 32.921 30.300 0.080 0.000 1.218 168 R HN -0.227 nan 8.270 nan 0.000 0.473 169 V N 2.269 122.126 119.914 -0.096 0.000 2.532 169 V HA 0.286 4.406 4.120 0.000 0.000 0.294 169 V C -0.411 175.611 176.094 -0.121 0.000 1.036 169 V CA -0.740 61.449 62.300 -0.185 0.000 0.876 169 V CB 1.778 33.325 31.823 -0.459 0.000 1.012 169 V HN 0.569 nan 8.190 nan 0.000 0.432 170 L N 3.830 125.013 121.223 -0.066 0.000 2.331 170 L HA 0.699 5.039 4.340 0.000 0.000 0.278 170 L C 0.155 177.036 176.870 0.019 0.000 1.106 170 L CA 0.654 55.466 54.840 -0.046 0.000 0.824 170 L CB 1.574 43.561 42.059 -0.120 0.000 1.142 170 L HN 0.876 nan 8.230 nan 0.000 0.443 171 T N 0.871 115.459 114.554 0.057 0.000 3.012 171 T HA 0.206 4.556 4.350 0.000 0.000 0.330 171 T C 0.202 174.974 174.700 0.120 0.000 1.321 171 T CA -0.171 62.019 62.100 0.150 0.000 1.067 171 T CB 1.374 70.406 68.868 0.273 0.000 1.235 171 T HN 0.633 nan 8.240 nan 0.000 0.479 172 S N 1.712 117.480 115.700 0.114 0.000 2.568 172 S HA 0.464 4.934 4.470 0.000 0.000 0.232 172 S C 1.400 176.047 174.600 0.078 0.000 0.975 172 S CA 0.298 58.549 58.200 0.085 0.000 0.949 172 S CB -0.049 63.190 63.200 0.065 0.000 0.829 172 S HN 2.041 nan 8.310 nan 0.000 0.479 173 G N 0.859 109.727 108.800 0.112 0.000 2.351 173 G HA2 -0.276 3.685 3.960 0.000 0.000 0.297 173 G HA3 -0.276 3.685 3.960 0.000 0.000 0.297 173 G C 0.548 175.459 174.900 0.018 0.000 1.054 173 G CA -0.420 44.732 45.100 0.085 0.000 1.123 173 G HN 1.287 nan 8.290 nan 0.000 0.512 174 C N -0.859 118.431 119.300 -0.017 0.000 4.259 174 C HA -0.117 4.343 4.460 0.000 0.000 0.294 174 C C 0.693 175.672 174.990 -0.019 0.000 1.459 174 C CA 1.078 60.063 59.018 -0.054 0.000 2.016 174 C CB -2.176 25.500 27.740 -0.106 0.000 1.274 174 C HN 0.914 nan 8.230 nan 0.000 0.792 175 D N -1.247 119.155 120.400 0.004 0.000 2.610 175 D HA 0.371 5.011 4.640 0.000 0.000 0.271 175 D C 0.972 177.283 176.300 0.018 0.000 1.174 175 D CA 0.403 54.408 54.000 0.008 0.000 0.949 175 D CB 1.627 42.433 40.800 0.009 0.000 1.430 175 D HN 0.193 nan 8.370 nan 0.000 0.467 176 S N -0.117 115.592 115.700 0.015 0.000 2.442 176 S HA -0.040 4.430 4.470 0.000 0.000 0.236 176 S C 0.806 175.421 174.600 0.025 0.000 1.007 176 S CA 1.036 59.246 58.200 0.018 0.000 0.965 176 S CB 0.115 63.323 63.200 0.013 0.000 0.773 176 S HN 0.294 nan 8.310 nan 0.000 0.504 177 S N -2.034 113.682 115.700 0.026 0.000 2.638 177 S HA 0.739 5.209 4.470 0.000 0.000 0.274 177 S C 0.582 175.204 174.600 0.036 0.000 1.157 177 S CA -0.163 58.056 58.200 0.031 0.000 0.826 177 S CB 1.028 64.242 63.200 0.022 0.000 1.139 177 S HN 0.400 nan 8.310 nan 0.000 0.474 178 A N 1.036 123.882 122.820 0.043 0.000 1.970 178 A HA 0.109 4.429 4.320 0.000 0.000 0.216 178 A C 1.841 179.442 177.584 0.028 0.000 1.170 178 A CA 1.184 53.248 52.037 0.046 0.000 0.645 178 A CB -0.741 18.295 19.000 0.059 0.000 0.816 178 A HN 0.737 nan 8.150 nan 0.000 0.447 179 L N -0.098 121.135 121.223 0.016 0.000 2.141 179 L HA -0.070 4.270 4.340 0.000 0.000 0.209 179 L C 2.020 178.894 176.870 0.008 0.000 1.094 179 L CA 1.813 56.655 54.840 0.005 0.000 0.763 179 L CB -0.467 41.590 42.059 -0.004 0.000 0.908 179 L HN 0.355 nan 8.230 nan 0.000 0.437 180 E N -0.668 119.540 120.200 0.012 0.000 2.152 180 E HA -0.004 4.346 4.350 0.000 0.000 0.192 180 E C 1.689 178.297 176.600 0.013 0.000 0.983 180 E CA 1.084 57.490 56.400 0.011 0.000 0.818 180 E CB -0.140 29.566 29.700 0.011 0.000 0.758 180 E HN 0.553 nan 8.360 nan 0.000 0.467 181 G N 0.870 109.682 108.800 0.020 0.000 3.453 181 G HA2 0.083 4.043 3.960 0.000 0.000 0.263 181 G HA3 0.083 4.043 3.960 0.000 0.000 0.263 181 G C 1.335 176.254 174.900 0.031 0.000 1.060 181 G CA -0.315 44.799 45.100 0.024 0.000 0.793 181 G HN 0.141 nan 8.290 nan 0.000 0.532 182 L N 1.036 122.274 121.223 0.025 0.000 2.013 182 L HA -0.012 4.328 4.340 0.000 0.000 0.212 182 L C -0.308 176.577 176.870 0.025 0.000 1.073 182 L CA 1.719 56.574 54.840 0.025 0.000 0.753 182 L CB -0.421 41.646 42.059 0.014 0.000 0.890 182 L HN 0.068 nan 8.230 nan 0.000 0.432 183 P HA -0.173 nan 4.420 nan 0.000 0.221 183 P C 1.498 178.811 177.300 0.023 0.000 1.145 183 P CA 1.131 64.242 63.100 0.017 0.000 0.795 183 P CB 0.051 31.758 31.700 0.011 0.000 0.775 184 L N -0.721 120.520 121.223 0.029 0.000 2.307 184 L HA 0.080 4.420 4.340 0.000 0.000 0.211 184 L C 1.945 178.853 176.870 0.063 0.000 1.099 184 L CA 0.996 55.858 54.840 0.038 0.000 0.816 184 L CB -0.672 41.405 42.059 0.032 0.000 0.952 184 L HN -0.087 nan 8.230 nan 0.000 0.455 185 I N -4.580 116.029 120.570 0.065 0.000 2.852 185 I HA -0.020 4.150 4.170 0.000 0.000 0.264 185 I C 2.322 178.471 176.117 0.054 0.000 1.179 185 I CA 0.631 61.976 61.300 0.074 0.000 1.480 185 I CB -0.483 37.564 38.000 0.078 0.000 1.111 185 I HN -0.012 nan 8.210 nan 0.000 0.441 186 K N 2.203 122.629 120.400 0.043 0.000 1.991 186 K HA -0.217 4.103 4.320 0.000 0.000 0.212 186 K C 2.354 178.974 176.600 0.032 0.000 1.049 186 K CA 1.894 58.202 56.287 0.035 0.000 0.932 186 K CB -0.422 32.095 32.500 0.028 0.000 0.717 186 K HN 0.361 nan 8.250 nan 0.000 0.441 187 R N 0.582 121.101 120.500 0.032 0.000 2.241 187 R HA -0.054 4.286 4.340 0.000 0.000 0.224 187 R C 2.099 178.419 176.300 0.034 0.000 1.101 187 R CA 0.511 56.628 56.100 0.028 0.000 0.995 187 R CB 0.053 30.368 30.300 0.024 0.000 0.870 187 R HN 0.197 nan 8.270 nan 0.000 0.463 188 L N 0.299 121.548 121.223 0.044 0.000 2.298 188 L HA 0.024 4.364 4.340 0.000 0.000 0.209 188 L C 1.956 178.838 176.870 0.021 0.000 1.084 188 L CA 0.824 55.692 54.840 0.047 0.000 0.816 188 L CB -0.144 41.964 42.059 0.082 0.000 0.967 188 L HN 0.208 nan 8.230 nan 0.000 0.460 189 I N 0.054 120.638 120.570 0.023 0.000 2.233 189 I HA -0.267 3.903 4.170 0.000 0.000 0.243 189 I C 2.204 178.329 176.117 0.013 0.000 1.093 189 I CA 1.081 62.391 61.300 0.016 0.000 1.380 189 I CB -0.032 37.986 38.000 0.029 0.000 1.067 189 I HN 0.214 nan 8.210 nan 0.000 0.413 190 E N 0.137 120.347 120.200 0.016 0.000 2.204 190 E HA -0.275 4.075 4.350 0.000 0.000 0.195 190 E C 2.067 178.673 176.600 0.009 0.000 0.990 190 E CA 0.777 57.184 56.400 0.013 0.000 0.821 190 E CB -0.071 29.638 29.700 0.014 0.000 0.750 190 E HN 0.500 nan 8.360 nan 0.000 0.477 191 Q N 0.140 119.946 119.800 0.010 0.000 2.212 191 Q HA -0.047 4.293 4.340 0.000 0.000 0.199 191 Q C 2.039 178.039 176.000 0.001 0.000 0.950 191 Q CA 0.900 56.707 55.803 0.007 0.000 0.863 191 Q CB 0.072 28.818 28.738 0.013 0.000 0.944 191 Q HN 0.241 nan 8.270 nan 0.000 0.465 192 A N 1.249 124.067 122.820 -0.003 0.000 1.854 192 A HA -0.083 4.237 4.320 0.000 0.000 0.214 192 A C 0.581 178.161 177.584 -0.007 0.000 1.192 192 A CA 1.248 53.278 52.037 -0.012 0.000 0.611 192 A CB -0.109 18.878 19.000 -0.021 0.000 0.832 192 A HN 0.426 nan 8.150 nan 0.000 0.442 193 K N -2.081 118.317 120.400 -0.003 0.000 3.372 193 K HA -0.163 4.157 4.320 0.000 0.000 0.272 193 K C 0.659 177.257 176.600 -0.005 0.000 1.037 193 K CA 0.266 56.551 56.287 -0.003 0.000 0.777 193 K CB -2.288 30.211 32.500 -0.002 0.000 1.347 193 K HN 1.661 nan 8.250 nan 0.000 0.460 194 G N -0.028 108.769 108.800 -0.005 0.000 2.200 194 G HA2 -0.411 3.549 3.960 0.000 0.000 0.268 194 G HA3 -0.411 3.549 3.960 0.000 0.000 0.268 194 G C 1.022 175.920 174.900 -0.005 0.000 0.986 194 G CA 1.065 46.162 45.100 -0.005 0.000 0.677 194 G HN 0.542 nan 8.290 nan 0.000 0.532 195 R N -0.118 120.379 120.500 -0.007 0.000 2.064 195 R HA 0.152 4.492 4.340 0.000 0.000 0.228 195 R C 1.765 178.062 176.300 -0.004 0.000 1.144 195 R CA 1.660 57.756 56.100 -0.006 0.000 0.932 195 R CB -0.195 30.100 30.300 -0.009 0.000 0.833 195 R HN 0.714 nan 8.270 nan 0.000 0.429 196 I N -1.190 119.372 120.570 -0.013 0.000 2.493 196 I HA 0.335 4.505 4.170 0.000 0.000 0.298 196 I C -0.251 175.854 176.117 -0.021 0.000 0.998 196 I CA -1.056 60.235 61.300 -0.014 0.000 1.137 196 I CB 1.982 39.960 38.000 -0.037 0.000 1.310 196 I HN -0.280 nan 8.210 nan 0.000 0.445 197 V N 5.859 125.768 119.914 -0.008 0.000 2.470 197 V HA 0.082 4.203 4.120 0.000 0.000 0.276 197 V C 0.437 176.513 176.094 -0.029 0.000 1.040 197 V CA -0.330 61.967 62.300 -0.005 0.000 1.008 197 V CB 1.063 32.895 31.823 0.014 0.000 0.990 197 V HN 0.522 nan 8.190 nan 0.000 0.477 198 V N 7.236 127.134 119.914 -0.025 0.000 2.320 198 V HA 0.302 4.422 4.120 0.000 0.000 0.265 198 V C 0.328 176.430 176.094 0.012 0.000 1.048 198 V CA -0.160 62.115 62.300 -0.042 0.000 0.865 198 V CB 0.819 32.618 31.823 -0.040 0.000 1.043 198 V HN 0.793 nan 8.190 nan 0.000 0.474 199 M N 8.536 128.140 119.600 0.008 0.000 2.094 199 M HA 0.318 4.799 4.480 0.000 0.000 0.348 199 M C -2.377 173.972 176.300 0.082 0.000 1.267 199 M CA -1.709 53.626 55.300 0.058 0.000 1.125 199 M CB 1.646 34.269 32.600 0.039 0.000 1.527 199 M HN 0.307 nan 8.290 nan 0.000 0.447 200 P HA 0.144 nan 4.420 nan 0.000 0.267 200 P C -0.333 177.066 177.300 0.164 0.000 1.209 200 P CA 0.178 63.356 63.100 0.129 0.000 0.763 200 P CB 0.649 32.425 31.700 0.126 0.000 0.816 201 G N 0.810 109.690 108.800 0.133 0.000 2.696 201 G HA2 0.645 4.605 3.960 0.000 0.000 0.295 201 G HA3 0.645 4.605 3.960 0.000 0.000 0.295 201 G C -0.758 174.217 174.900 0.125 0.000 1.398 201 G CA -0.734 44.465 45.100 0.165 0.000 0.920 201 G HN 0.662 nan 8.290 nan 0.000 0.492 202 G N -0.682 108.203 108.800 0.143 0.000 2.492 202 G HA2 0.509 4.469 3.960 0.000 0.000 0.283 202 G HA3 0.509 4.469 3.960 0.000 0.000 0.283 202 G C 0.662 175.610 174.900 0.079 0.000 1.274 202 G CA 0.546 45.704 45.100 0.096 0.000 1.215 202 G HN 2.434 nan 8.290 nan 0.000 0.598 203 G N 1.043 109.891 108.800 0.080 0.000 2.334 203 G HA2 0.083 4.044 3.960 0.000 0.000 0.279 203 G HA3 0.083 4.044 3.960 0.000 0.000 0.279 203 G C 0.539 175.465 174.900 0.043 0.000 0.918 203 G CA 0.886 46.018 45.100 0.053 0.000 1.314 203 G HN 2.273 nan 8.290 nan 0.000 0.463 204 I N -0.677 119.925 120.570 0.054 0.000 2.377 204 I HA 0.902 5.072 4.170 0.000 0.000 0.293 204 I C 0.009 176.135 176.117 0.016 0.000 0.987 204 I CA -0.556 60.763 61.300 0.031 0.000 1.185 204 I CB 2.401 40.428 38.000 0.044 0.000 1.341 204 I HN 0.216 nan 8.210 nan 0.000 0.455 205 T N 2.471 117.018 114.554 -0.012 0.000 2.864 205 T HA 0.255 4.605 4.350 0.000 0.000 0.289 205 T C 0.748 175.422 174.700 -0.042 0.000 1.082 205 T CA -0.011 62.080 62.100 -0.015 0.000 1.009 205 T CB 1.532 70.394 68.868 -0.011 0.000 1.234 205 T HN 0.825 nan 8.240 nan 0.000 0.526 206 D N 1.317 121.695 120.400 -0.037 0.000 2.190 206 D HA -0.152 4.488 4.640 0.000 0.000 0.200 206 D C 1.607 177.871 176.300 -0.060 0.000 0.992 206 D CA 1.233 55.201 54.000 -0.053 0.000 0.854 206 D CB -0.220 40.559 40.800 -0.035 0.000 0.936 206 D HN 0.518 nan 8.370 nan 0.000 0.462 207 R N 0.045 120.518 120.500 -0.045 0.000 2.280 207 R HA 0.007 4.347 4.340 0.000 0.000 0.207 207 R C 0.758 177.027 176.300 -0.051 0.000 1.043 207 R CA 1.136 57.211 56.100 -0.042 0.000 1.006 207 R CB -0.275 30.008 30.300 -0.029 0.000 0.885 207 R HN 0.379 nan 8.270 nan 0.000 0.467 208 N N -0.760 117.902 118.700 -0.064 0.000 2.232 208 N HA -0.014 4.726 4.740 0.000 0.000 0.240 208 N C 0.946 176.387 175.510 -0.114 0.000 1.307 208 N CA -0.126 52.880 53.050 -0.072 0.000 0.859 208 N CB -0.140 38.319 38.487 -0.048 0.000 1.260 208 N HN 0.095 nan 8.380 nan 0.000 0.501 209 L N 0.710 121.838 121.223 -0.159 0.000 2.027 209 L HA -0.092 4.248 4.340 0.000 0.000 0.206 209 L C 2.145 178.851 176.870 -0.273 0.000 1.074 209 L CA 1.560 56.238 54.840 -0.270 0.000 0.745 209 L CB -0.079 41.776 42.059 -0.341 0.000 0.898 209 L HN 0.254 nan 8.230 nan 0.000 0.433 210 Q N -0.447 119.228 119.800 -0.208 0.000 2.030 210 Q HA -0.275 4.065 4.340 0.000 0.000 0.204 210 Q C 2.183 178.100 176.000 -0.139 0.000 0.986 210 Q CA 1.630 57.325 55.803 -0.179 0.000 0.843 210 Q CB -0.321 28.343 28.738 -0.124 0.000 0.904 210 Q HN 0.478 nan 8.270 nan 0.000 0.420 211 R N 0.198 120.636 120.500 -0.104 0.000 2.159 211 R HA -0.088 4.252 4.340 0.000 0.000 0.237 211 R C 2.184 178.443 176.300 -0.069 0.000 1.131 211 R CA 1.080 57.137 56.100 -0.071 0.000 0.982 211 R CB -0.170 30.098 30.300 -0.053 0.000 0.868 211 R HN 0.330 nan 8.270 nan 0.000 0.453 212 I N 0.040 120.552 120.570 -0.097 0.000 2.400 212 I HA -0.194 3.976 4.170 0.000 0.000 0.248 212 I C 2.004 178.072 176.117 -0.082 0.000 1.109 212 I CA 0.784 62.037 61.300 -0.078 0.000 1.425 212 I CB -0.120 37.830 38.000 -0.084 0.000 1.094 212 I HN 0.086 nan 8.210 nan 0.000 0.425 213 L N 0.599 121.725 121.223 -0.162 0.000 1.961 213 L HA -0.151 4.189 4.340 0.000 0.000 0.209 213 L C 1.147 177.990 176.870 -0.044 0.000 1.075 213 L CA 1.386 56.136 54.840 -0.150 0.000 0.749 213 L CB -0.652 41.151 42.059 -0.426 0.000 0.890 213 L HN 0.168 nan 8.230 nan 0.000 0.433 214 E N 0.429 120.587 120.200 -0.071 0.000 2.975 214 E HA 0.067 4.417 4.350 0.000 0.000 0.301 214 E C 0.733 177.325 176.600 -0.013 0.000 1.554 214 E CA 0.334 56.722 56.400 -0.019 0.000 1.716 214 E CB -0.231 29.449 29.700 -0.034 0.000 1.365 214 E HN 0.562 nan 8.360 nan 0.000 0.469 215 G N -0.009 108.791 108.800 -0.000 0.000 4.260 215 G HA2 -0.129 3.831 3.960 0.000 0.000 0.164 215 G HA3 -0.129 3.831 3.960 0.000 0.000 0.164 215 G C 0.972 175.881 174.900 0.015 0.000 0.955 215 G CA 0.296 45.397 45.100 0.001 0.000 0.797 215 G HN 0.342 nan 8.290 nan 0.000 0.516 216 S N -1.170 114.547 115.700 0.028 0.000 2.663 216 S HA 0.434 4.905 4.470 0.000 0.000 0.247 216 S C 1.689 176.322 174.600 0.056 0.000 1.074 216 S CA 1.161 59.386 58.200 0.041 0.000 0.955 216 S CB 0.774 64.002 63.200 0.047 0.000 0.901 216 S HN 1.832 nan 8.310 nan 0.000 0.505 217 G N 1.687 110.533 108.800 0.075 0.000 2.160 217 G HA2 0.028 3.988 3.960 0.000 0.000 0.244 217 G HA3 0.028 3.988 3.960 0.000 0.000 0.244 217 G C 0.204 175.172 174.900 0.112 0.000 1.022 217 G CA 0.070 45.225 45.100 0.092 0.000 0.741 217 G HN 1.284 nan 8.290 nan 0.000 0.508 218 A N -0.730 122.180 122.820 0.151 0.000 2.279 218 A HA 0.888 5.208 4.320 0.000 0.000 0.303 218 A C 1.343 179.111 177.584 0.307 0.000 1.108 218 A CA 0.912 53.054 52.037 0.176 0.000 0.830 218 A CB 0.876 19.972 19.000 0.161 0.000 1.106 218 A HN 1.477 nan 8.150 nan 0.000 0.493 219 T N -1.874 112.826 114.554 0.243 0.000 2.959 219 T HA 0.281 4.631 4.350 0.000 0.000 0.254 219 T C 0.156 175.062 174.700 0.342 0.000 1.003 219 T CA 0.233 62.492 62.100 0.265 0.000 0.950 219 T CB -0.040 68.800 68.868 -0.047 0.000 1.090 219 T HN 0.632 nan 8.240 nan 0.000 0.503 220 E N 1.274 121.622 120.200 0.247 0.000 2.176 220 E HA 0.580 4.930 4.350 0.000 0.000 0.267 220 E C -1.435 175.303 176.600 0.229 0.000 0.893 220 E CA -1.040 55.460 56.400 0.167 0.000 0.761 220 E CB 1.752 31.477 29.700 0.042 0.000 1.133 220 E HN 0.541 nan 8.360 nan 0.000 0.409 221 F N -0.164 119.838 119.950 0.086 0.000 2.603 221 F HA 0.604 5.131 4.527 0.000 0.000 0.317 221 F C -0.915 174.940 175.800 0.091 0.000 1.066 221 F CA -1.252 56.795 58.000 0.079 0.000 0.941 221 F CB 1.228 40.255 39.000 0.045 0.000 1.291 221 F HN 0.387 nan 8.300 nan 0.000 0.472 222 H N 1.819 120.958 119.070 0.114 0.000 2.589 222 H HA 0.677 5.233 4.556 0.000 0.000 0.335 222 H C -1.075 174.319 175.328 0.109 0.000 1.019 222 H CA -0.715 55.340 56.048 0.012 0.000 1.213 222 H CB 1.335 31.105 29.762 0.013 0.000 1.472 222 H HN 1.179 nan 8.280 nan 0.000 0.508 223 C N 2.505 121.624 119.300 -0.301 0.000 3.154 223 C HA 0.685 5.145 4.460 0.000 0.000 0.312 223 C C 0.715 175.561 174.990 -0.239 0.000 1.349 223 C CA -0.190 58.750 59.018 -0.130 0.000 1.518 223 C CB 1.662 29.448 27.740 0.078 0.000 1.934 223 C HN 0.802 nan 8.230 nan 0.000 0.462 224 S N -0.097 115.549 115.700 -0.091 0.000 2.517 224 S HA 0.460 4.930 4.470 0.000 0.000 0.228 224 S C 1.276 175.853 174.600 -0.038 0.000 1.060 224 S CA 0.781 58.941 58.200 -0.066 0.000 0.937 224 S CB -0.437 62.756 63.200 -0.012 0.000 0.840 224 S HN 2.362 nan 8.310 nan 0.000 0.546 225 A N 2.022 124.833 122.820 -0.015 0.000 2.466 225 A HA -0.219 4.101 4.320 0.000 0.000 0.295 225 A C 0.307 177.888 177.584 -0.006 0.000 1.465 225 A CA 0.746 52.779 52.037 -0.006 0.000 0.744 225 A CB -1.523 17.475 19.000 -0.002 0.000 1.098 225 A HN 0.447 nan 8.150 nan 0.000 0.402 226 R N 0.001 120.500 120.500 -0.002 0.000 2.700 226 R HA 0.788 5.129 4.340 0.000 0.000 0.253 226 R C 0.463 176.765 176.300 0.003 0.000 1.091 226 R CA 0.275 56.375 56.100 0.000 0.000 1.104 226 R CB 1.379 31.681 30.300 0.003 0.000 1.202 226 R HN 1.048 nan 8.270 nan 0.000 0.532 227 S N -0.988 114.714 115.700 0.004 0.000 2.548 227 S HA 0.298 4.768 4.470 0.000 0.000 0.276 227 S C -0.864 173.740 174.600 0.007 0.000 1.129 227 S CA -0.970 57.233 58.200 0.005 0.000 0.931 227 S CB 1.881 65.083 63.200 0.004 0.000 1.068 227 S HN 0.425 nan 8.310 nan 0.000 0.480 228 T N 3.949 118.507 114.554 0.007 0.000 2.769 228 T HA 0.340 4.690 4.350 0.000 0.000 0.293 228 T C 0.030 174.737 174.700 0.012 0.000 0.931 228 T CA -0.091 62.014 62.100 0.010 0.000 1.139 228 T CB -0.257 68.617 68.868 0.010 0.000 0.881 228 T HN 0.547 nan 8.240 nan 0.000 0.532 229 R N 2.254 122.762 120.500 0.014 0.000 2.562 229 R HA 0.377 4.717 4.340 0.000 0.000 0.298 229 R C -0.607 175.707 176.300 0.024 0.000 0.961 229 R CA -0.994 55.116 56.100 0.017 0.000 0.881 229 R CB 1.403 31.712 30.300 0.015 0.000 1.159 229 R HN 0.505 nan 8.270 nan 0.000 0.450 230 D N 0.917 121.333 120.400 0.027 0.000 2.372 230 D HA 0.023 4.663 4.640 0.000 0.000 0.243 230 D C -0.194 176.137 176.300 0.051 0.000 1.121 230 D CA 0.259 54.284 54.000 0.041 0.000 0.898 230 D CB 0.948 41.767 40.800 0.031 0.000 1.202 230 D HN 0.448 nan 8.370 nan 0.000 0.428 231 S N 1.100 116.850 115.700 0.083 0.000 2.580 231 S HA 0.339 4.809 4.470 0.000 0.000 0.274 231 S C 1.417 176.069 174.600 0.086 0.000 1.329 231 S CA -0.291 57.966 58.200 0.096 0.000 1.036 231 S CB 1.552 64.844 63.200 0.154 0.000 0.919 231 S HN 0.514 nan 8.310 nan 0.000 0.515 232 G N 2.161 111.004 108.800 0.071 0.000 2.776 232 G HA2 0.039 3.999 3.960 0.000 0.000 0.209 232 G HA3 0.039 3.999 3.960 0.000 0.000 0.209 232 G C 0.580 175.522 174.900 0.070 0.000 1.145 232 G CA -0.114 45.021 45.100 0.058 0.000 0.791 232 G HN 0.618 nan 8.290 nan 0.000 0.530 233 M N 0.255 119.920 119.600 0.110 0.000 2.248 233 M HA 0.164 4.644 4.480 0.000 0.000 0.345 233 M C 1.103 177.434 176.300 0.053 0.000 1.243 233 M CA 0.609 55.983 55.300 0.125 0.000 1.090 233 M CB 1.142 33.893 32.600 0.252 0.000 1.683 233 M HN 0.075 nan 8.290 nan 0.000 0.450 234 K N 2.026 122.465 120.400 0.066 0.000 2.287 234 K HA 0.117 4.437 4.320 0.000 0.000 0.199 234 K C 0.107 176.738 176.600 0.052 0.000 1.061 234 K CA 0.303 56.614 56.287 0.040 0.000 0.976 234 K CB 0.420 32.953 32.500 0.056 0.000 0.898 234 K HN 0.453 nan 8.250 nan 0.000 0.492 235 F N 2.826 122.754 119.950 -0.037 0.000 2.404 235 F HA 0.285 4.812 4.527 0.000 0.000 0.345 235 F C -0.181 175.568 175.800 -0.085 0.000 1.110 235 F CA -0.625 57.345 58.000 -0.049 0.000 1.130 235 F CB 0.649 39.644 39.000 -0.008 0.000 1.129 235 F HN -0.208 nan 8.300 nan 0.000 0.500 236 R N 3.498 123.375 120.500 -1.038 0.000 2.930 236 R HA 0.416 4.756 4.340 0.000 0.000 0.257 236 R C -1.429 174.345 176.300 -0.877 0.000 1.107 236 R CA -1.348 54.200 56.100 -0.920 0.000 0.999 236 R CB 1.628 31.282 30.300 -1.078 0.000 1.209 236 R HN 0.550 nan 8.270 nan 0.000 0.486 237 N N 0.849 119.354 118.700 -0.325 0.000 2.621 237 N HA 0.022 4.762 4.740 0.000 0.000 0.271 237 N C -1.305 174.201 175.510 -0.006 0.000 1.181 237 N CA -0.195 52.762 53.050 -0.156 0.000 0.805 237 N CB 1.591 40.065 38.487 -0.021 0.000 1.351 237 N HN 0.642 nan 8.380 nan 0.000 0.539 238 S N 1.393 117.062 115.700 -0.051 0.000 4.087 238 S HA 0.272 4.742 4.470 0.000 0.000 0.213 238 S C 0.835 175.438 174.600 0.004 0.000 1.415 238 S CA -0.024 58.172 58.200 -0.008 0.000 0.893 238 S CB -0.349 62.828 63.200 -0.039 0.000 1.529 238 S HN 0.526 nan 8.310 nan 0.000 0.457 239 S N 0.474 116.187 115.700 0.021 0.000 2.786 239 S HA 0.196 4.666 4.470 0.000 0.000 0.269 239 S C 0.032 174.644 174.600 0.019 0.000 1.040 239 S CA 0.010 58.220 58.200 0.017 0.000 1.099 239 S CB -0.256 62.955 63.200 0.018 0.000 0.936 239 S HN 0.418 nan 8.310 nan 0.000 0.450 240 V N 2.510 122.439 119.914 0.024 0.000 2.716 240 V HA 0.917 5.037 4.120 0.000 0.000 0.304 240 V C 0.504 176.600 176.094 0.002 0.000 1.053 240 V CA -0.090 62.218 62.300 0.014 0.000 0.984 240 V CB 1.078 32.910 31.823 0.015 0.000 1.021 240 V HN 0.745 nan 8.190 nan 0.000 0.467 249 S N 1.237 116.948 115.700 0.017 0.000 2.669 249 S HA 0.434 4.905 4.470 0.000 0.000 0.270 249 S C 0.489 175.080 174.600 -0.014 0.000 1.225 249 S CA -0.078 58.143 58.200 0.036 0.000 0.991 249 S CB 0.794 64.052 63.200 0.095 0.000 0.987 249 S HN 0.724 nan 8.310 nan 0.000 0.552 250 E N 0.025 120.175 120.200 -0.082 0.000 2.489 250 E HA 0.063 4.413 4.350 0.000 0.000 0.193 250 E C -0.412 175.890 176.600 -0.496 0.000 1.057 250 E CA 0.501 56.711 56.400 -0.317 0.000 0.866 250 E CB -0.253 29.165 29.700 -0.470 0.000 0.916 250 E HN 0.809 nan 8.360 nan 0.000 0.500 251 Y N 0.240 120.527 120.300 -0.021 0.000 2.720 251 Y HA 0.147 4.697 4.550 0.000 0.000 0.268 251 Y C 0.325 176.216 175.900 -0.014 0.000 1.142 251 Y CA -0.512 57.576 58.100 -0.020 0.000 1.193 251 Y CB 0.616 39.056 38.460 -0.032 0.000 1.176 251 Y HN -0.144 nan 8.280 nan 0.000 0.542 252 S N 0.290 116.030 115.700 0.065 0.000 2.526 252 S HA 0.845 5.315 4.470 0.000 0.000 0.293 252 S C -1.040 173.569 174.600 0.014 0.000 1.092 252 S CA -0.772 57.455 58.200 0.044 0.000 0.980 252 S CB 2.077 65.299 63.200 0.038 0.000 1.048 252 S HN 0.180 nan 8.310 nan 0.000 0.483 253 L N 1.854 123.087 121.223 0.016 0.000 2.381 253 L HA 0.599 4.939 4.340 0.000 0.000 0.268 253 L C -0.293 176.581 176.870 0.008 0.000 0.997 253 L CA -0.963 53.881 54.840 0.007 0.000 0.818 253 L CB 1.892 43.956 42.059 0.009 0.000 1.310 253 L HN 0.498 nan 8.230 nan 0.000 0.416 254 K N 2.587 122.990 120.400 0.005 0.000 2.201 254 K HA 0.636 4.956 4.320 0.000 0.000 0.278 254 K C -1.038 175.565 176.600 0.005 0.000 1.027 254 K CA -0.517 55.774 56.287 0.005 0.000 0.909 254 K CB 2.350 34.853 32.500 0.005 0.000 1.062 254 K HN 0.285 nan 8.250 nan 0.000 0.465 255 V N 1.604 121.522 119.914 0.006 0.000 2.623 255 V HA 0.146 4.266 4.120 0.000 0.000 0.304 255 V C 0.147 176.242 176.094 0.003 0.000 1.054 255 V CA -1.188 61.115 62.300 0.005 0.000 0.882 255 V CB 1.756 33.582 31.823 0.006 0.000 1.002 255 V HN 0.882 nan 8.190 nan 0.000 0.424 256 T N 0.129 114.683 114.554 0.000 0.000 2.784 256 T HA 0.124 4.474 4.350 0.000 0.000 0.291 256 T C -0.124 174.575 174.700 -0.002 0.000 0.942 256 T CA -0.200 61.898 62.100 -0.004 0.000 1.161 256 T CB 0.313 69.175 68.868 -0.010 0.000 0.885 256 T HN 0.645 nan 8.240 nan 0.000 0.534 257 D N 2.542 122.941 120.400 -0.001 0.000 2.382 257 D HA 0.063 4.703 4.640 0.000 0.000 0.245 257 D C 1.061 177.362 176.300 0.001 0.000 1.120 257 D CA -0.601 53.399 54.000 0.001 0.000 0.890 257 D CB 1.641 42.442 40.800 0.002 0.000 1.201 257 D HN 0.349 nan 8.370 nan 0.000 0.433 258 V N 3.413 123.328 119.914 0.002 0.000 2.379 258 V HA -0.179 3.942 4.120 0.000 0.000 0.245 258 V C 2.249 178.345 176.094 0.004 0.000 1.044 258 V CA 2.556 64.857 62.300 0.003 0.000 1.036 258 V CB -0.339 31.486 31.823 0.004 0.000 0.664 258 V HN 0.843 nan 8.190 nan 0.000 0.453 259 T N -1.045 113.511 114.554 0.004 0.000 2.737 259 T HA -0.234 4.116 4.350 0.000 0.000 0.265 259 T C 1.964 176.666 174.700 0.004 0.000 1.038 259 T CA 1.990 64.093 62.100 0.004 0.000 1.144 259 T CB -0.294 68.576 68.868 0.003 0.000 0.866 259 T HN 0.558 nan 8.240 nan 0.000 0.434 260 K N 0.553 120.955 120.400 0.004 0.000 2.097 260 K HA -0.065 4.255 4.320 0.000 0.000 0.206 260 K C 2.313 178.920 176.600 0.011 0.000 1.049 260 K CA 1.667 57.957 56.287 0.005 0.000 0.933 260 K CB -0.376 32.126 32.500 0.003 0.000 0.717 260 K HN 0.515 nan 8.250 nan 0.000 0.442 261 V N -1.326 118.595 119.914 0.012 0.000 2.667 261 V HA -0.122 3.998 4.120 0.000 0.000 0.252 261 V C 2.048 178.158 176.094 0.027 0.000 1.065 261 V CA 1.064 63.377 62.300 0.020 0.000 1.083 261 V CB -0.579 31.248 31.823 0.007 0.000 0.692 261 V HN 0.167 nan 8.190 nan 0.000 0.468 262 R N 1.392 121.902 120.500 0.018 0.000 2.070 262 R HA -0.120 4.220 4.340 0.000 0.000 0.233 262 R C 2.759 179.069 176.300 0.017 0.000 1.137 262 R CA 2.351 58.461 56.100 0.017 0.000 0.945 262 R CB -0.874 29.433 30.300 0.011 0.000 0.845 262 R HN 0.790 nan 8.270 nan 0.000 0.430 263 T N -0.283 114.277 114.554 0.010 0.000 2.737 263 T HA -0.094 4.256 4.350 0.000 0.000 0.265 263 T C 2.082 176.780 174.700 -0.004 0.000 1.038 263 T CA 0.945 63.045 62.100 -0.000 0.000 1.144 263 T CB -0.446 68.418 68.868 -0.007 0.000 0.866 263 T HN 0.111 nan 8.240 nan 0.000 0.434 264 L N 1.618 122.846 121.223 0.008 0.000 2.013 264 L HA -0.149 4.192 4.340 0.000 0.000 0.212 264 L C 2.987 179.883 176.870 0.044 0.000 1.073 264 L CA 1.939 56.787 54.840 0.013 0.000 0.753 264 L CB -0.805 41.298 42.059 0.074 0.000 0.890 264 L HN 0.367 nan 8.230 nan 0.000 0.432 265 N N -0.131 118.616 118.700 0.078 0.000 2.084 265 N HA -0.172 4.568 4.740 0.000 0.000 0.190 265 N C 1.774 177.316 175.510 0.054 0.000 1.030 265 N CA 1.566 54.673 53.050 0.094 0.000 0.849 265 N CB -0.127 38.404 38.487 0.073 0.000 1.012 265 N HN 0.304 nan 8.380 nan 0.000 0.423 266 A N 0.774 123.610 122.820 0.025 0.000 1.892 266 A HA -0.138 4.182 4.320 0.000 0.000 0.218 266 A C 2.348 179.925 177.584 -0.011 0.000 1.188 266 A CA 1.526 53.569 52.037 0.011 0.000 0.631 266 A CB -0.987 18.014 19.000 0.002 0.000 0.822 266 A HN 0.413 nan 8.150 nan 0.000 0.447 267 I N -0.345 120.199 120.570 -0.042 0.000 2.335 267 I HA -0.299 3.871 4.170 0.000 0.000 0.251 267 I C 2.884 178.914 176.117 -0.145 0.000 1.129 267 I CA 0.951 62.194 61.300 -0.095 0.000 1.402 267 I CB -0.285 37.639 38.000 -0.128 0.000 1.069 267 I HN 0.394 nan 8.210 nan 0.000 0.424 268 A N 0.945 123.687 122.820 -0.130 0.000 1.873 268 A HA -0.169 4.151 4.320 0.000 0.000 0.215 268 A C 2.315 179.915 177.584 0.027 0.000 1.186 268 A CA 1.373 53.303 52.037 -0.178 0.000 0.616 268 A CB -0.327 18.680 19.000 0.012 0.000 0.823 268 A HN 0.305 nan 8.150 nan 0.000 0.442 269 K N -0.290 120.166 120.400 0.092 0.000 2.217 269 K HA -0.033 4.287 4.320 0.000 0.000 0.202 269 K C 0.142 176.790 176.600 0.080 0.000 1.051 269 K CA 1.050 57.411 56.287 0.124 0.000 0.952 269 K CB -0.173 32.383 32.500 0.092 0.000 0.736 269 K HN 0.322 nan 8.250 nan 0.000 0.453 270 N N 1.355 120.074 118.700 0.033 0.000 2.389 270 N HA 0.122 4.862 4.740 0.000 0.000 0.237 270 N C -0.036 175.478 175.510 0.007 0.000 1.148 270 N CA 0.069 53.129 53.050 0.017 0.000 0.854 270 N CB -0.186 38.301 38.487 0.000 0.000 1.115 270 N HN 0.306 nan 8.380 nan 0.000 0.492 271 I N 0.000 120.587 120.570 0.028 0.000 2.984 271 I HA 0.000 4.170 4.170 0.000 0.000 0.288 271 I CA 0.000 61.315 61.300 0.025 0.000 1.566 271 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 271 I HN 0.000 nan 8.210 nan 0.000 0.494