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 1yhu_1_M DATA FIRST_RESID 3 DATA SEQUENCE AcAMLERAKV KDEWAKAYGI GAARSKFGDA LWRNVFNYAP NARDIFESVN DATA SEQUENCE SKDMASPEFK AHIARVLGGL DRVISMLDNQ ATLDADLAHL KSQHDPRTID DATA SEQUENCE PVNFVVFRKA LIATVAGTFG VCFDVPAWQG cYNIIAKGIT GSDAA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.567 177.584 -0.029 0.000 1.274 3 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 3 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 4 c N 3.223 121.798 118.600 -0.042 0.000 3.164 4 c HA 0.728 5.298 4.570 -0.000 0.000 0.250 4 c C 0.833 174.884 174.090 -0.066 0.000 1.151 4 c CA 0.291 56.581 56.329 -0.065 0.000 1.449 4 c CB -1.267 41.195 42.510 -0.080 0.000 1.825 4 c HN 1.893 nan 8.230 nan 0.000 0.478 5 A N 4.288 127.073 122.820 -0.059 0.000 2.409 5 A HA 0.391 4.711 4.320 -0.000 0.000 0.246 5 A C 1.215 178.762 177.584 -0.061 0.000 1.099 5 A CA 0.127 52.133 52.037 -0.051 0.000 0.789 5 A CB 0.120 19.095 19.000 -0.041 0.000 1.053 5 A HN 1.007 nan 8.150 nan 0.000 0.503 6 M N 0.334 119.904 119.600 -0.050 0.000 2.213 6 M HA -0.058 4.422 4.480 -0.000 0.000 0.263 6 M C 1.415 177.683 176.300 -0.053 0.000 1.062 6 M CA 1.615 56.884 55.300 -0.051 0.000 1.105 6 M CB -0.840 31.737 32.600 -0.038 0.000 1.385 6 M HN 0.651 nan 8.290 nan 0.000 0.417 7 L N -0.574 120.621 121.223 -0.047 0.000 2.027 7 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 7 L C 2.264 179.095 176.870 -0.065 0.000 1.074 7 L CA 1.413 56.226 54.840 -0.044 0.000 0.745 7 L CB -0.932 41.107 42.059 -0.033 0.000 0.898 7 L HN 0.342 nan 8.230 nan 0.000 0.433 8 E N 0.105 120.259 120.200 -0.078 0.000 2.160 8 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 8 E C 2.295 178.798 176.600 -0.162 0.000 0.991 8 E CA 1.059 57.391 56.400 -0.114 0.000 0.810 8 E CB -0.086 29.549 29.700 -0.109 0.000 0.742 8 E HN 0.500 nan 8.360 nan 0.000 0.466 9 R N 0.645 121.062 120.500 -0.139 0.000 2.057 9 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 9 R C 2.540 178.760 176.300 -0.133 0.000 1.136 9 R CA 0.994 56.998 56.100 -0.160 0.000 0.952 9 R CB -0.468 29.758 30.300 -0.124 0.000 0.848 9 R HN 0.090 nan 8.270 nan 0.000 0.430 10 A N 1.906 124.675 122.820 -0.085 0.000 1.927 10 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 10 A C 2.130 179.683 177.584 -0.052 0.000 1.185 10 A CA 1.903 53.909 52.037 -0.051 0.000 0.639 10 A CB -0.457 18.525 19.000 -0.030 0.000 0.820 10 A HN 0.276 nan 8.150 nan 0.000 0.451 11 K N -0.577 119.776 120.400 -0.078 0.000 2.025 11 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 11 K C 1.839 178.360 176.600 -0.131 0.000 1.049 11 K CA 1.462 57.702 56.287 -0.079 0.000 0.933 11 K CB -0.265 32.182 32.500 -0.089 0.000 0.714 11 K HN 0.241 nan 8.250 nan 0.000 0.438 12 V N 2.253 122.000 119.914 -0.279 0.000 2.332 12 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 12 V C 2.170 178.129 176.094 -0.226 0.000 1.055 12 V CA 1.855 63.838 62.300 -0.529 0.000 1.038 12 V CB -0.483 30.832 31.823 -0.847 0.000 0.651 12 V HN 0.351 nan 8.190 nan 0.000 0.450 13 K N -0.306 120.024 120.400 -0.116 0.000 1.985 13 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 13 K C 2.016 178.713 176.600 0.163 0.000 1.047 13 K CA 1.735 58.053 56.287 0.051 0.000 0.932 13 K CB -0.590 31.924 32.500 0.023 0.000 0.716 13 K HN 0.383 nan 8.250 nan 0.000 0.439 14 D N 1.144 121.602 120.400 0.096 0.000 2.160 14 D HA -0.205 4.435 4.640 -0.000 0.000 0.189 14 D C 1.925 178.340 176.300 0.192 0.000 1.003 14 D CA 1.547 55.624 54.000 0.128 0.000 0.846 14 D CB -0.117 40.741 40.800 0.096 0.000 0.949 14 D HN 0.308 nan 8.370 nan 0.000 0.446 15 E N -0.309 119.979 120.200 0.148 0.000 2.051 15 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 15 E C 2.164 178.957 176.600 0.322 0.000 0.991 15 E CA 0.460 56.894 56.400 0.057 0.000 0.799 15 E CB -0.326 29.216 29.700 -0.264 0.000 0.748 15 E HN 0.512 nan 8.360 nan 0.000 0.449 16 W N 1.967 123.473 121.300 0.344 0.000 2.318 16 W HA -0.292 4.368 4.660 -0.000 0.000 0.313 16 W C 2.170 178.808 176.519 0.198 0.000 1.221 16 W CA 1.849 59.401 57.345 0.346 0.000 1.266 16 W CB -0.260 29.372 29.460 0.287 0.000 1.150 16 W HN 0.055 nan 8.180 nan 0.000 0.496 17 A N 1.158 124.046 122.820 0.114 0.000 1.859 17 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 17 A C 1.916 179.454 177.584 -0.076 0.000 1.198 17 A CA 2.811 54.838 52.037 -0.016 0.000 0.629 17 A CB -1.186 17.885 19.000 0.118 0.000 0.830 17 A HN 0.298 nan 8.150 nan 0.000 0.446 18 K N -0.259 120.192 120.400 0.085 0.000 2.032 18 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 18 K C 2.056 178.669 176.600 0.022 0.000 1.048 18 K CA 1.814 58.169 56.287 0.114 0.000 0.927 18 K CB -0.538 32.173 32.500 0.352 0.000 0.712 18 K HN 0.397 nan 8.250 nan 0.000 0.441 19 A N -0.514 122.323 122.820 0.029 0.000 1.855 19 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 19 A C 2.123 179.412 177.584 -0.492 0.000 1.191 19 A CA 1.491 53.457 52.037 -0.119 0.000 0.613 19 A CB -1.101 17.876 19.000 -0.038 0.000 0.829 19 A HN 0.504 nan 8.150 nan 0.000 0.442 20 Y N 0.998 120.608 120.300 -1.150 0.000 2.365 20 Y HA 0.154 4.704 4.550 -0.000 0.000 0.287 20 Y C 1.454 176.967 175.900 -0.645 0.000 1.162 20 Y CA 0.947 58.216 58.100 -1.385 0.000 1.260 20 Y CB -0.945 36.419 38.460 -1.827 0.000 0.976 20 Y HN 0.687 nan 8.280 nan 0.000 0.548 21 G N -0.202 108.343 108.800 -0.424 0.000 2.698 21 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.233 21 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.233 21 G C 0.639 175.322 174.900 -0.361 0.000 1.352 21 G CA -0.016 44.894 45.100 -0.317 0.000 0.879 21 G HN 0.348 nan 8.290 nan 0.000 0.567 22 I N -0.191 120.227 120.570 -0.253 0.000 2.962 22 I HA 0.383 4.553 4.170 -0.000 0.000 0.246 22 I C 2.414 178.405 176.117 -0.210 0.000 1.091 22 I CA 1.214 62.387 61.300 -0.212 0.000 1.469 22 I CB -0.371 37.554 38.000 -0.125 0.000 1.324 22 I HN 0.778 nan 8.210 nan 0.000 0.461 23 G N -0.132 108.574 108.800 -0.156 0.000 2.446 23 G HA2 0.294 4.254 3.960 -0.000 0.000 0.200 23 G HA3 0.294 4.254 3.960 -0.000 0.000 0.200 23 G C 1.417 176.261 174.900 -0.093 0.000 1.707 23 G CA 0.648 45.677 45.100 -0.118 0.000 0.697 23 G HN 0.276 nan 8.290 nan 0.000 0.675 24 A N 0.769 123.553 122.820 -0.060 0.000 2.066 24 A HA 0.461 4.781 4.320 -0.000 0.000 0.218 24 A C 2.585 180.154 177.584 -0.026 0.000 1.157 24 A CA 1.946 53.964 52.037 -0.032 0.000 0.670 24 A CB -0.577 18.410 19.000 -0.021 0.000 0.804 24 A HN 0.939 nan 8.150 nan 0.000 0.453 25 A N 0.453 123.241 122.820 -0.053 0.000 1.972 25 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 25 A C 2.239 179.817 177.584 -0.010 0.000 1.169 25 A CA 1.395 53.409 52.037 -0.039 0.000 0.635 25 A CB -0.428 18.523 19.000 -0.081 0.000 0.810 25 A HN 0.574 nan 8.150 nan 0.000 0.446 26 R N -0.735 119.708 120.500 -0.094 0.000 2.073 26 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 26 R C 2.593 178.992 176.300 0.165 0.000 1.134 26 R CA 1.445 57.515 56.100 -0.050 0.000 0.952 26 R CB -0.791 29.317 30.300 -0.320 0.000 0.850 26 R HN 0.521 nan 8.270 nan 0.000 0.433 27 S N 1.088 116.841 115.700 0.088 0.000 2.359 27 S HA -0.228 4.242 4.470 -0.000 0.000 0.223 27 S C 1.973 176.645 174.600 0.120 0.000 1.039 27 S CA 1.711 59.974 58.200 0.106 0.000 1.042 27 S CB -0.118 63.116 63.200 0.057 0.000 0.915 27 S HN 0.285 nan 8.310 nan 0.000 0.439 28 K N -0.570 119.886 120.400 0.093 0.000 2.020 28 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 28 K C 1.966 178.623 176.600 0.095 0.000 1.050 28 K CA 1.988 58.319 56.287 0.073 0.000 0.929 28 K CB -0.520 32.011 32.500 0.051 0.000 0.714 28 K HN 0.456 nan 8.250 nan 0.000 0.443 29 F N 0.932 120.889 119.950 0.012 0.000 2.065 29 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 29 F C 2.049 177.868 175.800 0.032 0.000 1.112 29 F CA 2.204 60.211 58.000 0.011 0.000 1.212 29 F CB -0.903 38.127 39.000 0.050 0.000 0.975 29 F HN 0.165 nan 8.300 nan 0.000 0.476 30 G N -0.166 108.819 108.800 0.308 0.000 2.476 30 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 30 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 30 G C 1.430 176.391 174.900 0.101 0.000 1.164 30 G CA 1.181 46.419 45.100 0.229 0.000 0.768 30 G HN 0.365 nan 8.290 nan 0.000 0.560 31 D N 0.845 121.291 120.400 0.077 0.000 2.149 31 D HA -0.054 4.586 4.640 -0.000 0.000 0.198 31 D C 2.830 179.106 176.300 -0.039 0.000 0.990 31 D CA 1.211 55.247 54.000 0.061 0.000 0.839 31 D CB -0.358 40.474 40.800 0.054 0.000 0.948 31 D HN 0.312 nan 8.370 nan 0.000 0.460 32 A N 0.922 123.651 122.820 -0.152 0.000 1.858 32 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 32 A C 2.195 179.538 177.584 -0.402 0.000 1.190 32 A CA 1.151 53.029 52.037 -0.264 0.000 0.617 32 A CB -0.877 17.929 19.000 -0.324 0.000 0.827 32 A HN 0.251 nan 8.150 nan 0.000 0.443 33 L N -1.237 119.638 121.223 -0.581 0.000 1.978 33 L HA -0.194 4.146 4.340 -0.000 0.000 0.218 33 L C 2.246 178.679 176.870 -0.728 0.000 1.075 33 L CA 2.289 56.678 54.840 -0.752 0.000 0.767 33 L CB -0.928 40.635 42.059 -0.826 0.000 0.890 33 L HN 0.584 nan 8.230 nan 0.000 0.434 34 W N -0.032 121.014 121.300 -0.422 0.000 2.402 34 W HA -0.106 4.554 4.660 -0.000 0.000 0.286 34 W C 2.903 179.128 176.519 -0.490 0.000 1.221 34 W CA 1.610 58.660 57.345 -0.490 0.000 1.257 34 W CB -0.280 28.968 29.460 -0.353 0.000 1.120 34 W HN 0.182 nan 8.180 nan 0.000 0.551 35 R N 0.886 121.303 120.500 -0.139 0.000 2.091 35 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 35 R C 1.631 177.811 176.300 -0.200 0.000 1.136 35 R CA 2.135 58.175 56.100 -0.099 0.000 0.959 35 R CB -0.720 29.529 30.300 -0.084 0.000 0.856 35 R HN 0.285 nan 8.270 nan 0.000 0.437 36 N N -0.463 118.000 118.700 -0.394 0.000 2.058 36 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 36 N C 1.814 176.932 175.510 -0.653 0.000 1.037 36 N CA 1.481 54.146 53.050 -0.641 0.000 0.848 36 N CB -0.026 37.950 38.487 -0.853 0.000 1.021 36 N HN -0.005 nan 8.380 nan 0.000 0.422 37 V N 1.088 120.636 119.914 -0.609 0.000 2.278 37 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 37 V C 1.679 177.807 176.094 0.057 0.000 1.062 37 V CA 1.756 63.820 62.300 -0.394 0.000 1.038 37 V CB -0.733 30.715 31.823 -0.625 0.000 0.646 37 V HN 0.355 nan 8.190 nan 0.000 0.447 38 F N -0.262 119.699 119.950 0.019 0.000 2.661 38 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 38 F C 2.173 178.007 175.800 0.058 0.000 1.137 38 F CA 0.691 58.740 58.000 0.082 0.000 1.454 38 F CB -0.235 38.818 39.000 0.088 0.000 1.103 38 F HN 0.283 nan 8.300 nan 0.000 0.577 39 N N -0.976 117.836 118.700 0.187 0.000 2.402 39 N HA -0.102 4.638 4.740 -0.000 0.000 0.174 39 N C 1.384 177.056 175.510 0.270 0.000 1.027 39 N CA 0.185 53.335 53.050 0.167 0.000 0.891 39 N CB 0.053 38.593 38.487 0.089 0.000 1.016 39 N HN 0.098 nan 8.380 nan 0.000 0.439 40 Y N 0.749 121.075 120.300 0.043 0.000 2.263 40 Y HA 0.174 4.724 4.550 -0.000 0.000 0.292 40 Y C 0.958 176.896 175.900 0.063 0.000 1.130 40 Y CA -0.037 58.077 58.100 0.024 0.000 1.179 40 Y CB -0.021 38.428 38.460 -0.018 0.000 0.998 40 Y HN -0.076 nan 8.280 nan 0.000 0.532 41 A N 0.477 123.470 122.820 0.288 0.000 3.127 41 A HA 0.367 4.687 4.320 -0.000 0.000 0.319 41 A C -1.839 175.876 177.584 0.219 0.000 1.104 41 A CA -0.989 51.183 52.037 0.224 0.000 0.802 41 A CB 0.288 19.433 19.000 0.241 0.000 1.193 41 A HN -0.034 nan 8.150 nan 0.000 0.479 42 P HA -0.185 nan 4.420 nan 0.000 0.220 42 P C 0.646 177.960 177.300 0.024 0.000 1.144 42 P CA 1.317 64.470 63.100 0.088 0.000 0.800 42 P CB 0.238 31.976 31.700 0.063 0.000 0.772 43 N N 0.128 118.862 118.700 0.057 0.000 2.409 43 N HA 0.011 4.751 4.740 -0.000 0.000 0.179 43 N C 1.761 177.301 175.510 0.051 0.000 1.032 43 N CA 0.970 54.041 53.050 0.034 0.000 0.898 43 N CB -0.795 37.722 38.487 0.049 0.000 0.971 43 N HN 0.098 nan 8.380 nan 0.000 0.441 44 A N 0.278 123.179 122.820 0.135 0.000 2.209 44 A HA -0.027 4.293 4.320 -0.000 0.000 0.212 44 A C 2.094 179.810 177.584 0.221 0.000 1.158 44 A CA 0.564 52.756 52.037 0.258 0.000 0.742 44 A CB -0.325 18.949 19.000 0.456 0.000 0.790 44 A HN 0.175 nan 8.150 nan 0.000 0.472 45 R N 0.216 120.590 120.500 -0.210 0.000 2.066 45 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 45 R C 1.090 177.261 176.300 -0.215 0.000 1.131 45 R CA 1.634 57.292 56.100 -0.735 0.000 0.955 45 R CB -0.267 29.479 30.300 -0.923 0.000 0.851 45 R HN 0.458 nan 8.270 nan 0.000 0.432 46 D N 0.568 120.891 120.400 -0.128 0.000 2.271 46 D HA -0.188 4.452 4.640 -0.000 0.000 0.207 46 D C 1.805 178.076 176.300 -0.047 0.000 0.983 46 D CA 1.127 55.082 54.000 -0.075 0.000 0.878 46 D CB -0.089 40.676 40.800 -0.057 0.000 0.920 46 D HN 0.413 nan 8.370 nan 0.000 0.479 47 I N -0.137 120.416 120.570 -0.029 0.000 2.286 47 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 47 I C 1.092 177.012 176.117 -0.328 0.000 1.115 47 I CA 0.867 62.048 61.300 -0.198 0.000 1.392 47 I CB -0.182 37.623 38.000 -0.326 0.000 1.065 47 I HN -0.119 nan 8.210 nan 0.000 0.418 48 F N 1.154 121.104 119.950 -0.000 0.000 2.713 48 F HA 0.095 4.622 4.527 -0.000 0.000 0.294 48 F C 1.922 177.677 175.800 -0.076 0.000 1.152 48 F CA -0.308 57.675 58.000 -0.029 0.000 1.385 48 F CB -0.730 38.323 39.000 0.089 0.000 0.981 48 F HN 0.142 nan 8.300 nan 0.000 0.514 49 E N -0.909 119.308 120.200 0.028 0.000 2.268 49 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 49 E C 1.574 178.172 176.600 -0.003 0.000 0.995 49 E CA 1.231 57.626 56.400 -0.009 0.000 0.836 49 E CB -0.291 29.387 29.700 -0.036 0.000 0.763 49 E HN 0.246 nan 8.360 nan 0.000 0.491 50 S N 0.797 116.488 115.700 -0.014 0.000 2.442 50 S HA -0.097 4.373 4.470 -0.000 0.000 0.236 50 S C 1.619 176.222 174.600 0.004 0.000 1.007 50 S CA 1.189 59.377 58.200 -0.019 0.000 0.965 50 S CB 0.078 63.250 63.200 -0.046 0.000 0.773 50 S HN 0.453 nan 8.310 nan 0.000 0.504 51 V N -0.562 119.371 119.914 0.031 0.000 2.940 51 V HA 0.435 4.555 4.120 -0.000 0.000 0.366 51 V C 0.132 176.316 176.094 0.151 0.000 1.353 51 V CA -0.699 61.646 62.300 0.074 0.000 1.232 51 V CB -1.426 30.394 31.823 -0.005 0.000 1.278 51 V HN 0.534 nan 8.190 nan 0.000 0.546 52 N N 1.725 120.466 118.700 0.068 0.000 2.688 52 N HA -0.239 4.501 4.740 -0.000 0.000 0.258 52 N C 1.186 176.662 175.510 -0.058 0.000 1.016 52 N CA 0.500 53.565 53.050 0.025 0.000 0.747 52 N CB -0.360 38.157 38.487 0.050 0.000 0.895 52 N HN 0.984 nan 8.380 nan 0.000 0.543 53 S N -0.762 114.851 115.700 -0.146 0.000 2.561 53 S HA 0.009 4.479 4.470 -0.000 0.000 0.225 53 S C 1.650 176.043 174.600 -0.344 0.000 0.977 53 S CA 0.037 57.959 58.200 -0.463 0.000 0.926 53 S CB 0.358 63.375 63.200 -0.304 0.000 0.769 53 S HN 0.279 nan 8.310 nan 0.000 0.533 54 K N 1.781 122.068 120.400 -0.188 0.000 2.026 54 K HA -0.001 4.319 4.320 -0.000 0.000 0.208 54 K C 0.358 176.885 176.600 -0.122 0.000 1.048 54 K CA 1.238 57.444 56.287 -0.134 0.000 0.929 54 K CB -0.615 31.837 32.500 -0.080 0.000 0.713 54 K HN 0.480 nan 8.250 nan 0.000 0.439 55 D N 0.324 120.661 120.400 -0.105 0.000 2.473 55 D HA 0.101 4.741 4.640 -0.000 0.000 0.226 55 D C 0.555 176.811 176.300 -0.073 0.000 1.089 55 D CA -0.106 53.858 54.000 -0.060 0.000 0.883 55 D CB 0.630 41.422 40.800 -0.013 0.000 1.029 55 D HN -0.133 nan 8.370 nan 0.000 0.517 56 M N 2.607 122.147 119.600 -0.101 0.000 2.706 56 M HA -0.024 4.456 4.480 -0.000 0.000 0.251 56 M C 1.166 177.559 176.300 0.154 0.000 1.070 56 M CA 0.880 56.142 55.300 -0.064 0.000 1.073 56 M CB 0.318 32.909 32.600 -0.016 0.000 1.449 56 M HN 0.443 nan 8.290 nan 0.000 0.531 57 A N -1.285 121.594 122.820 0.099 0.000 2.431 57 A HA 0.270 4.590 4.320 -0.000 0.000 0.239 57 A C 0.867 178.511 177.584 0.100 0.000 1.230 57 A CA 0.021 52.121 52.037 0.105 0.000 0.928 57 A CB -0.193 18.845 19.000 0.063 0.000 1.006 57 A HN 0.431 nan 8.150 nan 0.000 0.520 58 S N 0.903 116.669 115.700 0.110 0.000 2.562 58 S HA 0.232 4.702 4.470 -0.000 0.000 0.281 58 S C -1.020 173.648 174.600 0.113 0.000 1.333 58 S CA -0.437 57.820 58.200 0.095 0.000 1.052 58 S CB 0.847 64.098 63.200 0.085 0.000 0.884 58 S HN 0.220 nan 8.310 nan 0.000 0.506 59 P HA -0.149 nan 4.420 nan 0.000 0.216 59 P C 0.941 178.288 177.300 0.078 0.000 1.150 59 P CA 1.328 64.468 63.100 0.067 0.000 0.837 59 P CB 0.055 31.784 31.700 0.048 0.000 0.786 60 E N -0.631 119.624 120.200 0.091 0.000 2.070 60 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 60 E C 1.848 178.535 176.600 0.144 0.000 1.004 60 E CA 1.257 57.718 56.400 0.101 0.000 0.805 60 E CB -1.156 28.602 29.700 0.097 0.000 0.744 60 E HN 0.247 nan 8.360 nan 0.000 0.451 61 F N 1.047 121.004 119.950 0.011 0.000 2.234 61 F HA 0.018 4.545 4.527 -0.000 0.000 0.296 61 F C 1.784 177.580 175.800 -0.006 0.000 1.089 61 F CA 1.145 59.143 58.000 -0.003 0.000 1.343 61 F CB 0.099 39.082 39.000 -0.028 0.000 1.040 61 F HN -0.156 nan 8.300 nan 0.000 0.498 62 K N 0.039 120.446 120.400 0.012 0.000 2.103 62 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 62 K C 2.241 178.777 176.600 -0.106 0.000 1.048 62 K CA 1.119 57.364 56.287 -0.070 0.000 0.930 62 K CB -0.464 32.053 32.500 0.028 0.000 0.716 62 K HN 0.328 nan 8.250 nan 0.000 0.444 63 A N 0.863 123.658 122.820 -0.042 0.000 1.902 63 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 63 A C 1.943 179.497 177.584 -0.049 0.000 1.181 63 A CA 1.945 53.973 52.037 -0.015 0.000 0.623 63 A CB -0.754 18.263 19.000 0.028 0.000 0.818 63 A HN 0.414 nan 8.150 nan 0.000 0.443 64 H N 0.216 119.151 119.070 -0.224 0.000 2.270 64 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 64 H C 1.745 176.862 175.328 -0.352 0.000 1.077 64 H CA 2.062 57.937 56.048 -0.289 0.000 1.294 64 H CB -0.409 29.087 29.762 -0.444 0.000 1.371 64 H HN 0.395 nan 8.280 nan 0.000 0.491 65 I N 0.482 120.610 120.570 -0.737 0.000 2.145 65 I HA -0.369 3.801 4.170 -0.000 0.000 0.244 65 I C 2.769 178.791 176.117 -0.159 0.000 1.075 65 I CA 1.315 62.284 61.300 -0.551 0.000 1.332 65 I CB -0.800 36.947 38.000 -0.422 0.000 1.033 65 I HN 0.475 nan 8.210 nan 0.000 0.410 66 A N 0.887 123.647 122.820 -0.100 0.000 1.892 66 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 66 A C 2.431 180.041 177.584 0.043 0.000 1.188 66 A CA 1.918 53.972 52.037 0.029 0.000 0.631 66 A CB -0.688 18.329 19.000 0.028 0.000 0.822 66 A HN 0.353 nan 8.150 nan 0.000 0.447 67 R N -1.149 119.339 120.500 -0.021 0.000 2.073 67 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 67 R C 2.211 178.528 176.300 0.027 0.000 1.134 67 R CA 1.450 57.560 56.100 0.015 0.000 0.952 67 R CB -0.845 29.467 30.300 0.019 0.000 0.850 67 R HN 0.451 nan 8.270 nan 0.000 0.433 68 V N 1.511 121.393 119.914 -0.054 0.000 2.343 68 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 68 V C 2.025 178.206 176.094 0.145 0.000 1.051 68 V CA 1.656 63.996 62.300 0.068 0.000 1.036 68 V CB -0.269 31.628 31.823 0.123 0.000 0.654 68 V HN 0.294 nan 8.190 nan 0.000 0.451 69 L N 0.428 121.754 121.223 0.173 0.000 2.046 69 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 69 L C 2.723 179.661 176.870 0.114 0.000 1.077 69 L CA 1.723 56.672 54.840 0.182 0.000 0.747 69 L CB -1.308 40.907 42.059 0.261 0.000 0.896 69 L HN 0.511 nan 8.230 nan 0.000 0.432 70 G N -0.363 108.529 108.800 0.153 0.000 2.442 70 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 70 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 70 G C 1.546 176.502 174.900 0.093 0.000 1.141 70 G CA 0.782 45.975 45.100 0.154 0.000 0.763 70 G HN 0.494 nan 8.290 nan 0.000 0.554 71 G N 0.813 109.659 108.800 0.078 0.000 2.433 71 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 71 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 71 G C 1.775 176.663 174.900 -0.019 0.000 1.186 71 G CA 0.689 45.821 45.100 0.055 0.000 0.779 71 G HN 0.386 nan 8.290 nan 0.000 0.543 72 L N 0.306 121.500 121.223 -0.048 0.000 2.021 72 L HA -0.192 4.148 4.340 -0.000 0.000 0.215 72 L C 2.647 179.261 176.870 -0.427 0.000 1.074 72 L CA 1.970 56.678 54.840 -0.219 0.000 0.760 72 L CB -0.285 41.642 42.059 -0.220 0.000 0.889 72 L HN 0.272 nan 8.230 nan 0.000 0.433 73 D N -0.063 120.178 120.400 -0.264 0.000 2.078 73 D HA -0.238 4.402 4.640 -0.000 0.000 0.193 73 D C 2.202 178.464 176.300 -0.064 0.000 0.990 73 D CA 1.791 55.723 54.000 -0.112 0.000 0.827 73 D CB -0.082 40.901 40.800 0.305 0.000 0.975 73 D HN 0.307 nan 8.370 nan 0.000 0.451 74 R N 0.017 120.520 120.500 0.005 0.000 2.159 74 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 74 R C 2.047 178.320 176.300 -0.046 0.000 1.131 74 R CA 1.479 57.583 56.100 0.007 0.000 0.982 74 R CB -0.668 29.650 30.300 0.029 0.000 0.868 74 R HN 0.161 nan 8.270 nan 0.000 0.453 75 V N 1.449 121.306 119.914 -0.095 0.000 2.302 75 V HA -0.138 3.982 4.120 -0.000 0.000 0.243 75 V C 2.484 178.479 176.094 -0.164 0.000 1.036 75 V CA 1.551 63.781 62.300 -0.117 0.000 1.020 75 V CB -0.356 31.391 31.823 -0.127 0.000 0.657 75 V HN 0.254 nan 8.190 nan 0.000 0.453 76 I N 1.362 121.774 120.570 -0.263 0.000 2.151 76 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 76 I C 2.710 178.720 176.117 -0.178 0.000 1.080 76 I CA 2.091 63.208 61.300 -0.306 0.000 1.339 76 I CB -0.566 37.098 38.000 -0.561 0.000 1.039 76 I HN 0.506 nan 8.210 nan 0.000 0.409 77 S N 0.358 115.993 115.700 -0.109 0.000 2.440 77 S HA -0.151 4.319 4.470 -0.000 0.000 0.238 77 S C 1.756 176.337 174.600 -0.032 0.000 1.010 77 S CA 0.992 59.182 58.200 -0.017 0.000 0.972 77 S CB -0.206 63.022 63.200 0.047 0.000 0.774 77 S HN 0.333 nan 8.310 nan 0.000 0.501 78 M N 0.683 120.249 119.600 -0.057 0.000 2.431 78 M HA 0.390 4.870 4.480 -0.000 0.000 0.237 78 M C 1.365 177.624 176.300 -0.067 0.000 1.130 78 M CA -0.023 55.247 55.300 -0.051 0.000 1.002 78 M CB -0.906 31.666 32.600 -0.046 0.000 1.524 78 M HN 0.353 nan 8.290 nan 0.000 0.482 79 L N 1.102 122.271 121.223 -0.091 0.000 2.189 79 L HA -0.215 4.125 4.340 -0.000 0.000 0.214 79 L C 1.123 177.946 176.870 -0.078 0.000 1.097 79 L CA 1.145 55.924 54.840 -0.103 0.000 0.764 79 L CB -0.475 41.501 42.059 -0.140 0.000 0.900 79 L HN 0.374 nan 8.230 nan 0.000 0.436 80 D N -1.591 118.772 120.400 -0.061 0.000 2.538 80 D HA -0.039 4.601 4.640 -0.000 0.000 0.234 80 D C 0.127 176.404 176.300 -0.038 0.000 1.191 80 D CA -0.037 53.934 54.000 -0.047 0.000 0.828 80 D CB -0.551 40.227 40.800 -0.036 0.000 0.981 80 D HN 0.316 nan 8.370 nan 0.000 0.490 81 N N 0.522 119.197 118.700 -0.042 0.000 2.824 81 N HA -0.049 4.691 4.740 -0.000 0.000 0.224 81 N C 0.729 176.216 175.510 -0.039 0.000 1.418 81 N CA -0.238 52.792 53.050 -0.035 0.000 0.743 81 N CB 0.452 38.922 38.487 -0.028 0.000 1.395 81 N HN -0.224 nan 8.380 nan 0.000 0.548 82 Q N 0.881 120.657 119.800 -0.040 0.000 2.082 82 Q HA -0.274 4.066 4.340 -0.000 0.000 0.211 82 Q C 1.953 177.931 176.000 -0.036 0.000 1.002 82 Q CA 2.345 58.123 55.803 -0.041 0.000 0.868 82 Q CB -0.359 28.356 28.738 -0.038 0.000 0.931 82 Q HN 0.749 nan 8.270 nan 0.000 0.414 83 A N 0.587 123.389 122.820 -0.030 0.000 1.870 83 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 83 A C 2.366 179.933 177.584 -0.027 0.000 1.286 83 A CA 3.018 55.039 52.037 -0.026 0.000 0.682 83 A CB -1.416 17.570 19.000 -0.022 0.000 0.844 83 A HN 0.498 nan 8.150 nan 0.000 0.460 84 T N -0.171 114.366 114.554 -0.027 0.000 2.674 84 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 84 T C 1.864 176.545 174.700 -0.032 0.000 1.039 84 T CA 1.512 63.595 62.100 -0.028 0.000 1.150 84 T CB -0.563 68.289 68.868 -0.027 0.000 0.864 84 T HN 0.363 nan 8.240 nan 0.000 0.427 85 L N 1.975 123.174 121.223 -0.040 0.000 2.010 85 L HA -0.225 4.115 4.340 -0.000 0.000 0.219 85 L C 1.963 178.805 176.870 -0.046 0.000 1.077 85 L CA 2.026 56.836 54.840 -0.050 0.000 0.773 85 L CB -0.920 41.101 42.059 -0.063 0.000 0.892 85 L HN 0.168 nan 8.230 nan 0.000 0.436 86 D N -0.445 119.929 120.400 -0.042 0.000 2.104 86 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 86 D C 2.134 178.421 176.300 -0.022 0.000 0.994 86 D CA 1.716 55.693 54.000 -0.038 0.000 0.830 86 D CB -0.251 40.527 40.800 -0.035 0.000 0.959 86 D HN 0.545 nan 8.370 nan 0.000 0.452 87 A N 1.089 123.899 122.820 -0.016 0.000 1.865 87 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 87 A C 2.038 179.635 177.584 0.021 0.000 1.191 87 A CA 2.108 54.145 52.037 -0.001 0.000 0.623 87 A CB -0.648 18.345 19.000 -0.013 0.000 0.826 87 A HN 0.098 nan 8.150 nan 0.000 0.444 88 D N -0.326 120.078 120.400 0.007 0.000 2.117 88 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 88 D C 1.896 178.234 176.300 0.062 0.000 0.987 88 D CA 1.034 55.055 54.000 0.034 0.000 0.829 88 D CB -0.238 40.562 40.800 -0.000 0.000 0.961 88 D HN 0.411 nan 8.370 nan 0.000 0.460 89 L N 0.103 121.330 121.223 0.006 0.000 2.046 89 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 89 L C 2.579 179.446 176.870 -0.005 0.000 1.077 89 L CA 1.218 56.044 54.840 -0.024 0.000 0.747 89 L CB -0.428 41.590 42.059 -0.069 0.000 0.896 89 L HN 0.011 nan 8.230 nan 0.000 0.432 90 A N -0.659 122.168 122.820 0.011 0.000 1.908 90 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 90 A C 2.097 179.715 177.584 0.057 0.000 1.181 90 A CA 2.128 54.175 52.037 0.017 0.000 0.627 90 A CB -0.861 18.151 19.000 0.021 0.000 0.818 90 A HN 0.530 nan 8.150 nan 0.000 0.445 91 H N -0.101 118.968 119.070 -0.002 0.000 2.290 91 H HA -0.044 4.512 4.556 -0.000 0.000 0.298 91 H C 1.772 177.129 175.328 0.049 0.000 1.087 91 H CA 2.070 58.129 56.048 0.019 0.000 1.291 91 H CB -0.335 29.438 29.762 0.018 0.000 1.369 91 H HN 0.356 nan 8.280 nan 0.000 0.492 92 L N 0.202 121.470 121.223 0.075 0.000 2.079 92 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 92 L C 2.695 179.631 176.870 0.109 0.000 1.081 92 L CA 1.725 56.619 54.840 0.090 0.000 0.752 92 L CB -0.421 41.683 42.059 0.076 0.000 0.896 92 L HN 0.321 nan 8.230 nan 0.000 0.433 93 K N -0.145 120.259 120.400 0.008 0.000 2.026 93 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 93 K C 2.252 178.860 176.600 0.013 0.000 1.048 93 K CA 1.712 57.991 56.287 -0.013 0.000 0.929 93 K CB 0.007 32.475 32.500 -0.054 0.000 0.713 93 K HN 0.140 nan 8.250 nan 0.000 0.439 94 S N 1.152 116.833 115.700 -0.033 0.000 2.383 94 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 94 S C 1.797 176.357 174.600 -0.067 0.000 1.030 94 S CA 1.399 59.563 58.200 -0.060 0.000 1.002 94 S CB -0.176 62.962 63.200 -0.103 0.000 0.829 94 S HN 0.421 nan 8.310 nan 0.000 0.467 95 Q N -0.643 119.111 119.800 -0.077 0.000 2.230 95 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 95 Q C 1.515 177.451 176.000 -0.107 0.000 0.963 95 Q CA 1.092 56.836 55.803 -0.097 0.000 0.866 95 Q CB -0.078 28.593 28.738 -0.110 0.000 0.931 95 Q HN 0.663 nan 8.270 nan 0.000 0.452 96 H N -0.329 118.733 119.070 -0.014 0.000 2.553 96 H HA 0.029 4.585 4.556 -0.000 0.000 0.276 96 H C 1.216 176.548 175.328 0.007 0.000 0.979 96 H CA 0.363 56.429 56.048 0.030 0.000 1.268 96 H CB 0.334 30.151 29.762 0.092 0.000 1.450 96 H HN 0.108 nan 8.280 nan 0.000 0.527 97 D N 0.957 121.411 120.400 0.089 0.000 2.126 97 D HA -0.139 4.501 4.640 -0.000 0.000 0.190 97 D C -0.474 175.837 176.300 0.019 0.000 1.001 97 D CA 1.451 55.471 54.000 0.034 0.000 0.841 97 D CB -1.226 39.577 40.800 0.005 0.000 0.949 97 D HN 0.396 nan 8.370 nan 0.000 0.446 98 P HA -0.072 nan 4.420 nan 0.000 0.228 98 P C 0.998 178.291 177.300 -0.012 0.000 1.151 98 P CA 0.898 63.992 63.100 -0.010 0.000 0.770 98 P CB 0.116 31.802 31.700 -0.023 0.000 0.786 99 R N -0.007 120.489 120.500 -0.006 0.000 2.297 99 R HA 0.043 4.383 4.340 -0.000 0.000 0.197 99 R C 0.387 176.692 176.300 0.008 0.000 0.943 99 R CA 0.840 56.930 56.100 -0.016 0.000 1.038 99 R CB -1.280 28.999 30.300 -0.035 0.000 0.957 99 R HN 0.212 nan 8.270 nan 0.000 0.484 100 T N -1.360 113.209 114.554 0.025 0.000 3.287 100 T HA -0.222 4.128 4.350 -0.000 0.000 0.428 100 T C 0.026 174.756 174.700 0.051 0.000 0.770 100 T CA 0.382 62.501 62.100 0.031 0.000 2.165 100 T CB -2.142 66.735 68.868 0.015 0.000 1.677 100 T HN 0.150 nan 8.240 nan 0.000 0.633 101 I N 1.163 121.789 120.570 0.094 0.000 2.359 101 I HA 0.349 4.519 4.170 -0.000 0.000 0.294 101 I C 0.730 176.938 176.117 0.151 0.000 0.987 101 I CA -0.960 60.423 61.300 0.138 0.000 1.225 101 I CB 1.200 39.347 38.000 0.245 0.000 1.366 101 I HN 0.360 nan 8.210 nan 0.000 0.466 102 D N 9.239 129.723 120.400 0.139 0.000 2.382 102 D HA 0.040 4.680 4.640 -0.000 0.000 0.259 102 D C -1.260 175.160 176.300 0.200 0.000 1.224 102 D CA -1.975 52.104 54.000 0.132 0.000 0.894 102 D CB 1.129 41.996 40.800 0.112 0.000 1.127 102 D HN 0.286 nan 8.370 nan 0.000 0.487 103 P HA -0.177 nan 4.420 nan 0.000 0.222 103 P C 1.453 178.906 177.300 0.255 0.000 1.142 103 P CA 0.481 63.695 63.100 0.189 0.000 0.788 103 P CB 0.322 32.050 31.700 0.046 0.000 0.767 104 V N 0.609 120.640 119.914 0.196 0.000 2.490 104 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 104 V C 2.324 178.558 176.094 0.233 0.000 1.061 104 V CA 2.042 64.452 62.300 0.184 0.000 1.064 104 V CB -1.714 30.189 31.823 0.134 0.000 0.670 104 V HN 0.193 nan 8.190 nan 0.000 0.461 105 N N -0.310 118.545 118.700 0.260 0.000 2.149 105 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 105 N C 1.642 177.303 175.510 0.252 0.000 1.019 105 N CA 1.257 54.457 53.050 0.250 0.000 0.857 105 N CB -0.236 38.395 38.487 0.239 0.000 0.997 105 N HN 0.405 nan 8.380 nan 0.000 0.426 106 F N 0.317 120.388 119.950 0.202 0.000 2.451 106 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 106 F C 1.956 177.956 175.800 0.332 0.000 1.101 106 F CA 0.457 58.603 58.000 0.243 0.000 1.436 106 F CB -0.070 39.015 39.000 0.141 0.000 1.074 106 F HN -0.108 nan 8.300 nan 0.000 0.553 107 V N -1.388 118.757 119.914 0.385 0.000 2.346 107 V HA -0.190 3.930 4.120 -0.000 0.000 0.244 107 V C 2.251 178.464 176.094 0.197 0.000 1.037 107 V CA 1.149 63.616 62.300 0.278 0.000 1.029 107 V CB -0.542 31.400 31.823 0.199 0.000 0.663 107 V HN 0.084 nan 8.190 nan 0.000 0.454 108 V N -0.266 119.768 119.914 0.201 0.000 2.282 108 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 108 V C 2.189 178.371 176.094 0.146 0.000 1.057 108 V CA 2.622 65.032 62.300 0.184 0.000 1.032 108 V CB -0.793 31.157 31.823 0.212 0.000 0.645 108 V HN 0.518 nan 8.190 nan 0.000 0.447 109 F N 0.933 120.868 119.950 -0.026 0.000 2.043 109 F HA -0.269 4.258 4.527 -0.000 0.000 0.297 109 F C 2.732 178.380 175.800 -0.255 0.000 1.121 109 F CA 2.514 60.415 58.000 -0.165 0.000 1.199 109 F CB -0.413 38.500 39.000 -0.145 0.000 0.968 109 F HN -0.059 nan 8.300 nan 0.000 0.478 110 R N 0.542 120.953 120.500 -0.150 0.000 2.113 110 R HA -0.231 4.109 4.340 -0.000 0.000 0.244 110 R C 2.280 178.388 176.300 -0.319 0.000 1.142 110 R CA 1.982 57.677 56.100 -0.674 0.000 0.953 110 R CB -0.217 29.757 30.300 -0.544 0.000 0.860 110 R HN 0.184 nan 8.270 nan 0.000 0.438 111 K N 0.242 120.577 120.400 -0.108 0.000 1.978 111 K HA -0.148 4.172 4.320 -0.000 0.000 0.214 111 K C 2.148 178.743 176.600 -0.008 0.000 1.049 111 K CA 1.587 57.876 56.287 0.004 0.000 0.939 111 K CB -0.826 31.727 32.500 0.089 0.000 0.721 111 K HN 0.311 nan 8.250 nan 0.000 0.441 112 A N 1.764 124.543 122.820 -0.069 0.000 1.927 112 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 112 A C 2.290 179.541 177.584 -0.556 0.000 1.185 112 A CA 1.703 53.453 52.037 -0.478 0.000 0.639 112 A CB -0.714 17.834 19.000 -0.752 0.000 0.820 112 A HN 0.257 nan 8.150 nan 0.000 0.451 113 L N -0.117 120.754 121.223 -0.586 0.000 2.017 113 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 113 L C 2.318 178.967 176.870 -0.369 0.000 1.073 113 L CA 1.818 56.369 54.840 -0.481 0.000 0.745 113 L CB -0.423 41.422 42.059 -0.357 0.000 0.894 113 L HN 0.465 nan 8.230 nan 0.000 0.432 114 I N -0.566 119.825 120.570 -0.299 0.000 2.118 114 I HA -0.393 3.777 4.170 -0.000 0.000 0.241 114 I C 2.595 178.406 176.117 -0.509 0.000 1.070 114 I CA 1.380 62.483 61.300 -0.328 0.000 1.327 114 I CB -0.722 37.217 38.000 -0.101 0.000 1.034 114 I HN 0.424 nan 8.210 nan 0.000 0.405 115 A N 0.594 123.214 122.820 -0.333 0.000 1.849 115 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 115 A C 2.377 179.727 177.584 -0.389 0.000 1.202 115 A CA 2.956 54.811 52.037 -0.304 0.000 0.629 115 A CB -1.389 17.495 19.000 -0.193 0.000 0.834 115 A HN 0.420 nan 8.150 nan 0.000 0.447 116 T N -0.416 113.878 114.554 -0.434 0.000 2.665 116 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 116 T C 1.863 176.395 174.700 -0.280 0.000 1.035 116 T CA 1.776 63.602 62.100 -0.458 0.000 1.151 116 T CB -0.549 67.881 68.868 -0.730 0.000 0.862 116 T HN 0.161 nan 8.240 nan 0.000 0.438 117 V N 1.390 121.146 119.914 -0.264 0.000 2.323 117 V HA -0.092 4.028 4.120 -0.000 0.000 0.244 117 V C 2.876 178.745 176.094 -0.375 0.000 1.041 117 V CA 1.580 63.785 62.300 -0.158 0.000 1.025 117 V CB -1.178 30.408 31.823 -0.395 0.000 0.656 117 V HN 0.535 nan 8.190 nan 0.000 0.451 118 A N 0.626 122.860 122.820 -0.977 0.000 1.877 118 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 118 A C 2.419 179.816 177.584 -0.313 0.000 1.186 118 A CA 1.885 53.357 52.037 -0.943 0.000 0.620 118 A CB -1.306 16.901 19.000 -1.323 0.000 0.822 118 A HN 0.531 nan 8.150 nan 0.000 0.443 119 G N -1.507 107.114 108.800 -0.298 0.000 2.462 119 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.220 119 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.220 119 G C 1.463 176.313 174.900 -0.083 0.000 1.121 119 G CA 1.726 46.727 45.100 -0.166 0.000 0.758 119 G HN 0.463 nan 8.290 nan 0.000 0.559 120 T N -0.547 113.985 114.554 -0.035 0.000 3.033 120 T HA 0.114 4.464 4.350 -0.000 0.000 0.248 120 T C 1.774 176.517 174.700 0.072 0.000 1.040 120 T CA 0.172 62.295 62.100 0.039 0.000 1.133 120 T CB -0.044 68.909 68.868 0.141 0.000 0.895 120 T HN 0.228 nan 8.240 nan 0.000 0.465 121 F N 1.898 121.829 119.950 -0.031 0.000 2.234 121 F HA 0.371 4.898 4.527 -0.000 0.000 0.296 121 F C 1.208 177.030 175.800 0.036 0.000 1.089 121 F CA 1.278 59.294 58.000 0.027 0.000 1.343 121 F CB -0.042 39.027 39.000 0.115 0.000 1.040 121 F HN 0.326 nan 8.300 nan 0.000 0.498 122 G N -0.713 108.171 108.800 0.139 0.000 2.423 122 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.684 122 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.684 122 G C 0.184 175.208 174.900 0.206 0.000 1.309 122 G CA -0.433 44.698 45.100 0.051 0.000 0.950 122 G HN 0.763 nan 8.290 nan 0.000 0.587 123 V N -2.194 117.795 119.914 0.124 0.000 2.982 123 V HA -0.141 3.979 4.120 -0.000 0.000 0.265 123 V C 2.507 178.742 176.094 0.235 0.000 1.122 123 V CA 2.538 64.930 62.300 0.153 0.000 1.143 123 V CB -1.544 30.331 31.823 0.087 0.000 0.726 123 V HN 1.206 nan 8.190 nan 0.000 0.507 124 C N -0.636 118.855 119.300 0.318 0.000 2.456 124 C HA 0.222 4.682 4.460 -0.000 0.000 0.279 124 C C 1.435 176.684 174.990 0.431 0.000 1.427 124 C CA -0.864 58.389 59.018 0.391 0.000 1.778 124 C CB -1.851 26.189 27.740 0.499 0.000 1.842 124 C HN 0.636 nan 8.230 nan 0.000 0.531 125 F N 3.177 123.323 119.950 0.328 0.000 2.579 125 F HA -0.026 4.501 4.527 -0.000 0.000 0.397 125 F C 0.621 176.469 175.800 0.080 0.000 1.027 125 F CA 0.610 58.649 58.000 0.065 0.000 1.217 125 F CB 0.274 39.284 39.000 0.017 0.000 0.986 125 F HN 0.180 nan 8.300 nan 0.000 0.551 126 D N 6.961 127.087 120.400 -0.457 0.000 2.494 126 D HA 0.085 4.725 4.640 -0.000 0.000 0.217 126 D C 1.118 177.199 176.300 -0.364 0.000 1.153 126 D CA -0.092 53.757 54.000 -0.252 0.000 0.954 126 D CB 0.748 41.466 40.800 -0.136 0.000 1.034 126 D HN 0.443 nan 8.370 nan 0.000 0.518 127 V N 5.678 125.495 119.914 -0.161 0.000 2.250 127 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 127 V C -0.456 175.682 176.094 0.073 0.000 1.060 127 V CA 2.041 64.374 62.300 0.056 0.000 1.030 127 V CB -1.270 30.671 31.823 0.196 0.000 0.643 127 V HN 0.564 nan 8.190 nan 0.000 0.445 128 P HA -0.182 nan 4.420 nan 0.000 0.215 128 P C 1.650 178.963 177.300 0.022 0.000 1.157 128 P CA 2.392 65.518 63.100 0.043 0.000 0.868 128 P CB -0.148 31.566 31.700 0.024 0.000 0.788 129 A N -0.926 121.875 122.820 -0.031 0.000 1.940 129 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 129 A C 2.250 179.755 177.584 -0.131 0.000 1.176 129 A CA 1.576 53.554 52.037 -0.098 0.000 0.631 129 A CB -1.905 17.003 19.000 -0.154 0.000 0.814 129 A HN 0.192 nan 8.150 nan 0.000 0.446 130 W N -0.036 121.162 121.300 -0.170 0.000 2.379 130 W HA -0.116 4.544 4.660 -0.000 0.000 0.307 130 W C 2.774 179.334 176.519 0.068 0.000 1.200 130 W CA 1.639 58.939 57.345 -0.074 0.000 1.297 130 W CB -0.399 28.985 29.460 -0.127 0.000 1.140 130 W HN 0.427 nan 8.180 nan 0.000 0.507 131 Q N -0.540 119.434 119.800 0.291 0.000 2.096 131 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 131 Q C 2.444 178.562 176.000 0.196 0.000 0.982 131 Q CA 1.556 57.510 55.803 0.251 0.000 0.850 131 Q CB -0.987 27.858 28.738 0.178 0.000 0.901 131 Q HN 0.415 nan 8.270 nan 0.000 0.422 132 G N 0.677 109.535 108.800 0.098 0.000 2.511 132 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 132 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 132 G C 1.486 176.392 174.900 0.010 0.000 1.218 132 G CA 1.118 46.242 45.100 0.040 0.000 0.788 132 G HN 0.415 nan 8.290 nan 0.000 0.560 133 c N -0.582 117.988 118.600 -0.051 0.000 2.432 133 c HA 0.040 4.610 4.570 -0.000 0.000 0.280 133 c C 2.392 176.439 174.090 -0.071 0.000 1.353 133 c CA 0.475 56.734 56.329 -0.116 0.000 1.766 133 c CB -1.265 41.098 42.510 -0.245 0.000 1.924 133 c HN 0.543 nan 8.230 nan 0.000 0.509 134 Y N 3.020 123.293 120.300 -0.045 0.000 2.181 134 Y HA -0.137 4.413 4.550 -0.000 0.000 0.288 134 Y C 2.151 178.076 175.900 0.041 0.000 1.146 134 Y CA 1.807 59.934 58.100 0.046 0.000 1.164 134 Y CB -0.586 37.992 38.460 0.197 0.000 0.982 134 Y HN 0.261 nan 8.280 nan 0.000 0.515 135 N N 0.583 119.296 118.700 0.023 0.000 2.166 135 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 135 N C 1.771 177.185 175.510 -0.160 0.000 1.019 135 N CA 1.511 54.523 53.050 -0.063 0.000 0.856 135 N CB -0.369 38.153 38.487 0.058 0.000 0.993 135 N HN 0.349 nan 8.380 nan 0.000 0.426 136 I N 1.224 121.711 120.570 -0.137 0.000 2.248 136 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 136 I C 2.044 178.046 176.117 -0.192 0.000 1.107 136 I CA 0.932 62.148 61.300 -0.140 0.000 1.373 136 I CB -0.864 37.062 38.000 -0.125 0.000 1.055 136 I HN 0.120 nan 8.210 nan 0.000 0.418 137 I N 0.520 120.929 120.570 -0.268 0.000 2.277 137 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 137 I C 2.752 178.661 176.117 -0.346 0.000 1.094 137 I CA 1.098 62.220 61.300 -0.297 0.000 1.393 137 I CB -0.538 37.265 38.000 -0.328 0.000 1.078 137 I HN 0.080 nan 8.210 nan 0.000 0.417 138 A N 1.166 123.695 122.820 -0.484 0.000 1.908 138 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 138 A C 2.268 179.654 177.584 -0.330 0.000 1.181 138 A CA 2.301 54.101 52.037 -0.396 0.000 0.627 138 A CB -0.539 18.286 19.000 -0.291 0.000 0.818 138 A HN 0.281 nan 8.150 nan 0.000 0.445 139 K N -0.103 120.157 120.400 -0.235 0.000 1.991 139 K HA -0.095 4.225 4.320 -0.000 0.000 0.212 139 K C 1.967 178.452 176.600 -0.192 0.000 1.049 139 K CA 2.186 58.366 56.287 -0.179 0.000 0.932 139 K CB -1.290 31.135 32.500 -0.125 0.000 0.717 139 K HN 0.291 nan 8.250 nan 0.000 0.441 140 G N 0.532 109.224 108.800 -0.181 0.000 2.475 140 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 140 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 140 G C 1.595 176.385 174.900 -0.182 0.000 1.125 140 G CA 1.301 46.308 45.100 -0.155 0.000 0.755 140 G HN 0.398 nan 8.290 nan 0.000 0.565 141 I N 0.580 120.990 120.570 -0.266 0.000 2.584 141 I HA 0.042 4.212 4.170 -0.000 0.000 0.255 141 I C 1.426 177.306 176.117 -0.394 0.000 1.145 141 I CA 1.407 62.512 61.300 -0.326 0.000 1.462 141 I CB 0.273 38.019 38.000 -0.424 0.000 1.102 141 I HN 0.261 nan 8.210 nan 0.000 0.433 142 T N -1.800 112.487 114.554 -0.444 0.000 3.866 142 T HA 0.314 4.664 4.350 -0.000 0.000 0.241 142 T C 0.740 175.294 174.700 -0.243 0.000 1.017 142 T CA -0.446 61.421 62.100 -0.389 0.000 1.300 142 T CB -0.018 68.473 68.868 -0.628 0.000 0.968 142 T HN 0.265 nan 8.240 nan 0.000 0.595 143 G N 1.362 110.056 108.800 -0.176 0.000 2.780 143 G HA2 0.061 4.021 3.960 -0.000 0.000 0.334 143 G HA3 0.061 4.021 3.960 -0.000 0.000 0.334 143 G C 0.285 175.127 174.900 -0.097 0.000 0.244 143 G CA 0.704 45.731 45.100 -0.120 0.000 1.197 143 G HN 0.634 nan 8.290 nan 0.000 0.369 144 S N 0.739 116.382 115.700 -0.095 0.000 4.422 144 S HA 0.334 4.804 4.470 -0.000 0.000 0.210 144 S C 1.861 176.440 174.600 -0.035 0.000 1.082 144 S CA 0.564 58.729 58.200 -0.059 0.000 1.813 144 S CB 0.156 63.322 63.200 -0.056 0.000 0.877 144 S HN 0.629 nan 8.310 nan 0.000 0.755 145 D N 1.556 121.947 120.400 -0.015 0.000 2.096 145 D HA 0.138 4.778 4.640 -0.000 0.000 0.200 145 D C 0.869 177.164 176.300 -0.009 0.000 0.980 145 D CA 1.539 55.537 54.000 -0.003 0.000 0.860 145 D CB -0.131 40.679 40.800 0.017 0.000 1.005 145 D HN 0.470 nan 8.370 nan 0.000 0.449 146 A N -1.029 121.789 122.820 -0.003 0.000 2.653 146 A HA 0.722 5.042 4.320 -0.000 0.000 0.231 146 A C 0.131 177.712 177.584 -0.006 0.000 1.146 146 A CA 0.147 52.178 52.037 -0.010 0.000 1.024 146 A CB 0.328 19.330 19.000 0.003 0.000 1.202 146 A HN 0.598 nan 8.150 nan 0.000 0.543 147 A N 0.000 122.824 122.820 0.007 0.000 2.254 147 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 147 A CA 0.000 52.059 52.037 0.036 0.000 0.836 147 A CB 0.000 19.089 19.000 0.148 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486