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 1to0_1_C DATA FIRST_RESID 2 DATA SEQUENCE NINIVTIGKL KEKYLKQGIE EYTKRLSAYA KIDIIELPDE KXXXXXXXQD DATA SEQUENCE XKIIKDKEGD RILSKISPDA HVIALAIEGK XKTSEELADT IDKLATYGKS DATA SEQUENCE KVTFVIGGSL GLSDTVXKRA DEKLSFSKXT FPHQLXRLIL VEQIYRAFRI DATA SEQUENCE NRGE 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.584 175.510 0.124 0.000 1.280 2 N CA 0.000 53.108 53.050 0.096 0.000 0.885 2 N CB 0.000 38.533 38.487 0.076 0.000 1.341 3 I N 1.785 122.444 120.570 0.149 0.000 2.362 3 I HA 0.346 4.516 4.170 0.001 0.000 0.289 3 I C -0.391 175.833 176.117 0.178 0.000 0.994 3 I CA -0.617 60.805 61.300 0.203 0.000 1.158 3 I CB 1.446 39.627 38.000 0.301 0.000 1.315 3 I HN 0.157 nan 8.210 nan 0.000 0.451 4 N N 6.598 125.399 118.700 0.168 0.000 2.361 4 N HA 0.620 5.361 4.740 0.001 0.000 0.302 4 N C -1.029 174.597 175.510 0.193 0.000 1.074 4 N CA -0.415 52.719 53.050 0.140 0.000 0.850 4 N CB 2.191 40.731 38.487 0.087 0.000 1.228 4 N HN 0.412 nan 8.380 nan 0.000 0.491 5 I N 1.822 122.484 120.570 0.153 0.000 2.411 5 I HA 0.286 4.456 4.170 0.001 0.000 0.284 5 I C -0.884 175.285 176.117 0.086 0.000 1.012 5 I CA -0.877 60.517 61.300 0.155 0.000 1.119 5 I CB 1.420 39.484 38.000 0.107 0.000 1.261 5 I HN 0.099 nan 8.210 nan 0.000 0.448 6 V N 5.386 125.347 119.914 0.078 0.000 2.318 6 V HA 0.368 4.489 4.120 0.001 0.000 0.271 6 V C 0.499 176.604 176.094 0.018 0.000 1.030 6 V CA -0.371 61.952 62.300 0.038 0.000 0.844 6 V CB 0.958 32.799 31.823 0.029 0.000 1.015 6 V HN 0.833 nan 8.190 nan 0.000 0.460 7 T N 2.998 117.550 114.554 -0.004 0.000 2.949 7 T HA 0.744 5.094 4.350 0.001 0.000 0.287 7 T C -0.551 174.110 174.700 -0.065 0.000 1.034 7 T CA -0.854 61.224 62.100 -0.038 0.000 1.018 7 T CB 2.166 71.013 68.868 -0.035 0.000 1.135 7 T HN 0.189 nan 8.240 nan 0.000 0.532 8 I N 1.369 121.862 120.570 -0.129 0.000 2.378 8 I HA 0.654 4.825 4.170 0.001 0.000 0.291 8 I C 0.818 176.816 176.117 -0.199 0.000 0.992 8 I CA 0.247 61.458 61.300 -0.149 0.000 1.154 8 I CB 0.440 38.334 38.000 -0.176 0.000 1.315 8 I HN 1.287 nan 8.210 nan 0.000 0.448 9 G N 6.261 115.001 108.800 -0.099 0.000 3.233 9 G HA2 -0.114 3.846 3.960 0.001 0.000 0.686 9 G HA3 -0.114 3.846 3.960 0.001 0.000 0.686 9 G C -0.811 174.087 174.900 -0.003 0.000 1.153 9 G CA -0.986 44.088 45.100 -0.043 0.000 0.853 9 G HN 0.551 nan 8.290 nan 0.000 0.582 10 K N 1.342 121.748 120.400 0.010 0.000 2.297 10 K HA 0.403 4.724 4.320 0.001 0.000 0.286 10 K C 0.740 177.347 176.600 0.012 0.000 1.053 10 K CA -0.797 55.494 56.287 0.006 0.000 0.940 10 K CB 1.417 33.919 32.500 0.003 0.000 1.019 10 K HN 0.436 nan 8.250 nan 0.000 0.475 11 L N 4.065 125.288 121.223 -0.001 0.000 2.525 11 L HA -0.120 4.220 4.340 0.001 0.000 0.278 11 L C 0.919 177.775 176.870 -0.023 0.000 1.218 11 L CA 1.116 55.945 54.840 -0.019 0.000 0.878 11 L CB 0.359 42.394 42.059 -0.040 0.000 1.127 11 L HN 0.615 nan 8.230 nan 0.000 0.492 12 K N 2.431 122.810 120.400 -0.034 0.000 2.324 12 K HA 0.187 4.508 4.320 0.001 0.000 0.222 12 K C -0.208 176.369 176.600 -0.038 0.000 1.107 12 K CA 0.183 56.456 56.287 -0.023 0.000 0.873 12 K CB -0.065 32.432 32.500 -0.005 0.000 1.270 12 K HN 0.584 nan 8.250 nan 0.000 0.456 13 E N 3.231 123.394 120.200 -0.062 0.000 2.562 13 E HA -0.077 4.274 4.350 0.001 0.000 0.241 13 E C 0.575 177.093 176.600 -0.137 0.000 1.136 13 E CA 0.185 56.551 56.400 -0.056 0.000 0.952 13 E CB 0.150 29.812 29.700 -0.063 0.000 0.975 13 E HN 0.152 nan 8.360 nan 0.000 0.494 14 K N 2.107 122.503 120.400 -0.008 0.000 2.144 14 K HA -0.288 4.032 4.320 0.001 0.000 0.209 14 K C 1.962 178.562 176.600 0.002 0.000 1.047 14 K CA 2.136 58.422 56.287 -0.001 0.000 0.927 14 K CB -0.457 32.069 32.500 0.042 0.000 0.716 14 K HN 0.624 nan 8.250 nan 0.000 0.454 15 Y N 0.276 120.570 120.300 -0.010 0.000 2.256 15 Y HA -0.160 4.390 4.550 0.001 0.000 0.288 15 Y C 1.686 177.582 175.900 -0.007 0.000 1.155 15 Y CA 0.951 59.044 58.100 -0.011 0.000 1.203 15 Y CB -0.761 37.690 38.460 -0.014 0.000 0.980 15 Y HN -0.077 nan 8.280 nan 0.000 0.530 16 L N 0.185 121.066 121.223 -0.572 0.000 2.109 16 L HA -0.087 4.254 4.340 0.001 0.000 0.207 16 L C 2.690 179.463 176.870 -0.160 0.000 1.086 16 L CA 1.319 55.920 54.840 -0.398 0.000 0.760 16 L CB -0.537 41.215 42.059 -0.511 0.000 0.910 16 L HN 0.142 nan 8.230 nan 0.000 0.437 17 K N -0.010 120.310 120.400 -0.133 0.000 2.009 17 K HA -0.274 4.046 4.320 0.001 0.000 0.210 17 K C 2.229 178.808 176.600 -0.034 0.000 1.049 17 K CA 1.750 57.998 56.287 -0.066 0.000 0.929 17 K CB -0.103 32.367 32.500 -0.051 0.000 0.714 17 K HN 0.256 nan 8.250 nan 0.000 0.440 18 Q N -0.455 119.332 119.800 -0.022 0.000 2.119 18 Q HA -0.125 4.216 4.340 0.001 0.000 0.201 18 Q C 1.969 177.958 176.000 -0.018 0.000 0.972 18 Q CA 1.623 57.416 55.803 -0.016 0.000 0.847 18 Q CB -0.098 28.638 28.738 -0.003 0.000 0.903 18 Q HN 0.432 nan 8.270 nan 0.000 0.433 19 G N 1.009 109.813 108.800 0.008 0.000 2.421 19 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 19 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 19 G C 1.392 176.358 174.900 0.110 0.000 1.171 19 G CA 0.863 45.991 45.100 0.047 0.000 0.775 19 G HN 0.339 nan 8.290 nan 0.000 0.543 20 I N 0.450 121.069 120.570 0.081 0.000 2.142 20 I HA -0.134 4.037 4.170 0.001 0.000 0.240 20 I C 2.661 178.816 176.117 0.065 0.000 1.078 20 I CA 1.542 62.897 61.300 0.092 0.000 1.343 20 I CB -0.282 37.730 38.000 0.020 0.000 1.046 20 I HN 0.180 nan 8.210 nan 0.000 0.405 21 E N 1.351 121.558 120.200 0.013 0.000 2.097 21 E HA -0.311 4.040 4.350 0.001 0.000 0.196 21 E C 1.943 178.522 176.600 -0.034 0.000 1.000 21 E CA 1.821 58.215 56.400 -0.009 0.000 0.804 21 E CB -0.097 29.591 29.700 -0.021 0.000 0.740 21 E HN 0.369 nan 8.360 nan 0.000 0.454 22 E N -1.484 118.671 120.200 -0.075 0.000 2.110 22 E HA -0.173 4.178 4.350 0.001 0.000 0.193 22 E C 1.610 178.067 176.600 -0.238 0.000 0.988 22 E CA 1.202 57.498 56.400 -0.175 0.000 0.804 22 E CB -0.255 29.293 29.700 -0.253 0.000 0.745 22 E HN 0.405 nan 8.360 nan 0.000 0.458 23 Y N -0.217 120.022 120.300 -0.102 0.000 2.243 23 Y HA -0.070 4.480 4.550 0.001 0.000 0.293 23 Y C 2.495 178.323 175.900 -0.120 0.000 1.124 23 Y CA 1.530 59.543 58.100 -0.145 0.000 1.159 23 Y CB -0.561 37.843 38.460 -0.093 0.000 1.008 23 Y HN 0.037 nan 8.280 nan 0.000 0.527 24 T N 0.151 114.761 114.554 0.093 0.000 2.720 24 T HA -0.211 4.139 4.350 0.001 0.000 0.268 24 T C 1.863 176.573 174.700 0.017 0.000 1.037 24 T CA 1.781 63.912 62.100 0.052 0.000 1.144 24 T CB -0.172 68.716 68.868 0.035 0.000 0.864 24 T HN 0.279 nan 8.240 nan 0.000 0.444 25 K N 0.455 120.845 120.400 -0.017 0.000 2.057 25 K HA -0.010 4.311 4.320 0.001 0.000 0.206 25 K C 2.552 179.130 176.600 -0.037 0.000 1.050 25 K CA 0.887 57.156 56.287 -0.030 0.000 0.935 25 K CB -0.145 32.326 32.500 -0.048 0.000 0.715 25 K HN 0.156 nan 8.250 nan 0.000 0.439 26 R N 1.149 121.592 120.500 -0.094 0.000 2.120 26 R HA -0.039 4.301 4.340 0.001 0.000 0.234 26 R C 2.209 178.518 176.300 0.013 0.000 1.123 26 R CA 0.818 56.835 56.100 -0.138 0.000 0.975 26 R CB -0.091 29.953 30.300 -0.426 0.000 0.866 26 R HN 0.179 nan 8.270 nan 0.000 0.446 27 L N 0.144 121.387 121.223 0.033 0.000 2.217 27 L HA -0.084 4.257 4.340 0.001 0.000 0.211 27 L C 1.914 178.858 176.870 0.123 0.000 1.107 27 L CA 0.928 55.870 54.840 0.169 0.000 0.783 27 L CB -0.062 42.070 42.059 0.121 0.000 0.919 27 L HN 0.229 nan 8.230 nan 0.000 0.442 28 S N 0.049 115.785 115.700 0.059 0.000 2.420 28 S HA -0.194 4.276 4.470 0.001 0.000 0.237 28 S C 1.906 176.501 174.600 -0.008 0.000 1.023 28 S CA 1.199 59.409 58.200 0.017 0.000 0.991 28 S CB -0.216 62.985 63.200 0.003 0.000 0.792 28 S HN 0.589 nan 8.310 nan 0.000 0.488 29 A N -0.733 122.087 122.820 0.000 0.000 2.167 29 A HA 0.101 4.421 4.320 0.001 0.000 0.214 29 A C 1.439 178.835 177.584 -0.314 0.000 1.151 29 A CA 0.714 52.662 52.037 -0.148 0.000 0.735 29 A CB -0.378 18.503 19.000 -0.198 0.000 0.802 29 A HN 0.605 nan 8.150 nan 0.000 0.467 30 Y N -1.580 118.632 120.300 -0.147 0.000 2.558 30 Y HA 0.554 5.104 4.550 0.001 0.000 0.273 30 Y C 0.992 176.631 175.900 -0.435 0.000 1.100 30 Y CA 0.472 58.390 58.100 -0.303 0.000 1.276 30 Y CB 0.479 38.633 38.460 -0.510 0.000 1.196 30 Y HN 0.313 nan 8.280 nan 0.000 0.527 31 A N -0.036 122.655 122.820 -0.216 0.000 2.608 31 A HA 0.402 4.722 4.320 0.001 0.000 0.292 31 A C -1.468 176.089 177.584 -0.045 0.000 1.066 31 A CA -1.006 50.939 52.037 -0.152 0.000 0.676 31 A CB 0.972 19.818 19.000 -0.256 0.000 1.277 31 A HN -0.023 nan 8.150 nan 0.000 0.413 32 K N 1.117 121.522 120.400 0.009 0.000 2.349 32 K HA 0.488 4.809 4.320 0.001 0.000 0.288 32 K C -1.274 175.357 176.600 0.051 0.000 1.058 32 K CA 0.074 56.377 56.287 0.027 0.000 0.953 32 K CB -0.091 32.431 32.500 0.036 0.000 0.997 32 K HN 0.455 nan 8.250 nan 0.000 0.477 33 I N 2.868 123.467 120.570 0.048 0.000 2.608 33 I HA 0.351 4.521 4.170 0.001 0.000 0.295 33 I C -1.218 174.933 176.117 0.056 0.000 1.049 33 I CA -0.603 60.738 61.300 0.069 0.000 1.063 33 I CB 2.343 40.385 38.000 0.071 0.000 1.248 33 I HN 0.552 nan 8.210 nan 0.000 0.424 34 D N 4.743 125.182 120.400 0.065 0.000 2.990 34 D HA 0.561 5.201 4.640 0.001 0.000 0.227 34 D C -1.077 175.255 176.300 0.054 0.000 1.249 34 D CA -0.279 53.751 54.000 0.049 0.000 0.891 34 D CB 2.264 43.090 40.800 0.042 0.000 1.647 34 D HN 0.326 nan 8.370 nan 0.000 0.530 35 I N 2.728 123.321 120.570 0.039 0.000 2.336 35 I HA 0.335 4.505 4.170 0.001 0.000 0.292 35 I C -0.476 175.656 176.117 0.025 0.000 0.991 35 I CA -0.770 60.550 61.300 0.034 0.000 1.227 35 I CB 1.053 39.065 38.000 0.020 0.000 1.366 35 I HN 0.220 nan 8.210 nan 0.000 0.466 36 I N 6.775 127.361 120.570 0.027 0.000 2.337 36 I HA 0.203 4.373 4.170 0.001 0.000 0.285 36 I C 0.321 176.442 176.117 0.007 0.000 1.041 36 I CA -0.439 60.871 61.300 0.017 0.000 1.199 36 I CB 0.646 38.658 38.000 0.020 0.000 1.370 36 I HN 0.644 nan 8.210 nan 0.000 0.470 37 E N 7.549 127.749 120.200 0.000 0.000 2.175 37 E HA 0.691 5.042 4.350 0.001 0.000 0.278 37 E C -1.360 175.233 176.600 -0.012 0.000 0.969 37 E CA -0.758 55.636 56.400 -0.010 0.000 0.796 37 E CB 1.996 31.690 29.700 -0.010 0.000 1.104 37 E HN 0.445 nan 8.360 nan 0.000 0.395 38 L N 3.341 124.551 121.223 -0.022 0.000 2.334 38 L HA 0.536 4.876 4.340 0.001 0.000 0.273 38 L C -2.074 174.781 176.870 -0.025 0.000 1.013 38 L CA -2.708 52.120 54.840 -0.020 0.000 0.816 38 L CB 1.655 43.702 42.059 -0.021 0.000 1.278 38 L HN 0.491 nan 8.230 nan 0.000 0.431 39 P HA 0.101 nan 4.420 nan 0.000 0.273 39 P C -1.016 176.273 177.300 -0.019 0.000 1.250 39 P CA -0.334 62.757 63.100 -0.014 0.000 0.793 39 P CB 0.843 32.538 31.700 -0.007 0.000 1.011 40 D N -0.235 120.156 120.400 -0.015 0.000 2.380 40 D HA 0.052 4.692 4.640 0.001 0.000 0.254 40 D C 1.314 177.609 176.300 -0.010 0.000 1.288 40 D CA -0.002 53.989 54.000 -0.016 0.000 1.008 40 D CB 0.265 41.062 40.800 -0.004 0.000 1.099 40 D HN 0.370 nan 8.370 nan 0.000 0.537 41 E N 0.214 120.409 120.200 -0.008 0.000 2.022 41 E HA 0.030 4.380 4.350 0.001 0.000 0.193 41 E C 0.415 177.015 176.600 -0.001 0.000 0.969 41 E CA 0.849 57.246 56.400 -0.005 0.000 0.834 41 E CB 0.003 29.700 29.700 -0.005 0.000 0.798 41 E HN 0.290 nan 8.360 nan 0.000 0.467 54 I N 2.751 123.321 120.570 0.000 0.000 2.502 54 I HA -0.246 3.925 4.170 0.001 0.000 0.258 54 I C 1.901 178.017 176.117 -0.002 0.000 1.172 54 I CA 1.481 62.780 61.300 -0.001 0.000 1.430 54 I CB 0.030 38.030 38.000 -0.000 0.000 1.086 54 I HN 0.400 nan 8.210 nan 0.000 0.440 55 I N -1.765 118.804 120.570 -0.001 0.000 2.439 55 I HA -0.201 3.969 4.170 0.001 0.000 0.251 55 I C 2.381 178.495 176.117 -0.004 0.000 1.139 55 I CA 1.148 62.447 61.300 -0.002 0.000 1.438 55 I CB -0.698 37.301 38.000 -0.001 0.000 1.085 55 I HN 0.087 nan 8.210 nan 0.000 0.427 56 K N 1.338 121.736 120.400 -0.003 0.000 2.148 56 K HA -0.175 4.146 4.320 0.001 0.000 0.204 56 K C 1.355 177.951 176.600 -0.007 0.000 1.050 56 K CA 1.831 58.114 56.287 -0.005 0.000 0.942 56 K CB -0.015 32.483 32.500 -0.003 0.000 0.724 56 K HN 0.343 nan 8.250 nan 0.000 0.446 57 D N 0.465 120.861 120.400 -0.005 0.000 2.277 57 D HA -0.069 4.572 4.640 0.001 0.000 0.208 57 D C 1.419 177.715 176.300 -0.007 0.000 0.962 57 D CA 0.892 54.889 54.000 -0.006 0.000 0.865 57 D CB 0.200 40.998 40.800 -0.004 0.000 0.939 57 D HN 0.254 nan 8.370 nan 0.000 0.510 58 K N 0.659 121.055 120.400 -0.007 0.000 2.044 58 K HA -0.022 4.298 4.320 0.001 0.000 0.204 58 K C 1.936 178.530 176.600 -0.009 0.000 1.049 58 K CA 0.740 57.023 56.287 -0.007 0.000 0.945 58 K CB 0.059 32.555 32.500 -0.006 0.000 0.724 58 K HN 0.169 nan 8.250 nan 0.000 0.440 59 E N 0.456 120.649 120.200 -0.012 0.000 2.153 59 E HA -0.130 4.221 4.350 0.001 0.000 0.194 59 E C 2.198 178.788 176.600 -0.016 0.000 0.988 59 E CA 0.969 57.359 56.400 -0.017 0.000 0.811 59 E CB -0.211 29.474 29.700 -0.024 0.000 0.746 59 E HN 0.432 nan 8.360 nan 0.000 0.466 60 G N 2.279 111.071 108.800 -0.013 0.000 2.459 60 G HA2 -0.301 3.660 3.960 0.001 0.000 0.217 60 G HA3 -0.301 3.660 3.960 0.001 0.000 0.217 60 G C 1.203 176.097 174.900 -0.011 0.000 1.183 60 G CA 1.176 46.269 45.100 -0.012 0.000 0.776 60 G HN 0.128 nan 8.290 nan 0.000 0.552 61 D N 0.627 121.022 120.400 -0.009 0.000 2.104 61 D HA -0.086 4.555 4.640 0.001 0.000 0.194 61 D C 2.695 178.990 176.300 -0.008 0.000 0.994 61 D CA 0.797 54.792 54.000 -0.008 0.000 0.830 61 D CB -0.281 40.515 40.800 -0.007 0.000 0.959 61 D HN 0.285 nan 8.370 nan 0.000 0.452 62 R N 0.213 120.708 120.500 -0.009 0.000 2.096 62 R HA -0.029 4.311 4.340 0.001 0.000 0.235 62 R C 2.589 178.884 176.300 -0.008 0.000 1.127 62 R CA 0.624 56.719 56.100 -0.008 0.000 0.968 62 R CB -0.229 30.065 30.300 -0.010 0.000 0.861 62 R HN 0.253 nan 8.270 nan 0.000 0.440 63 I N 0.759 121.322 120.570 -0.011 0.000 2.252 63 I HA -0.277 3.894 4.170 0.001 0.000 0.245 63 I C 2.119 178.232 176.117 -0.007 0.000 1.102 63 I CA 1.255 62.549 61.300 -0.009 0.000 1.385 63 I CB -0.208 37.785 38.000 -0.011 0.000 1.064 63 I HN 0.148 nan 8.210 nan 0.000 0.414 64 L N 0.433 121.651 121.223 -0.008 0.000 2.131 64 L HA -0.192 4.149 4.340 0.001 0.000 0.210 64 L C 2.723 179.589 176.870 -0.006 0.000 1.092 64 L CA 1.565 56.399 54.840 -0.009 0.000 0.759 64 L CB -0.693 41.360 42.059 -0.010 0.000 0.903 64 L HN 0.370 nan 8.230 nan 0.000 0.435 65 S N -0.843 114.854 115.700 -0.005 0.000 2.469 65 S HA -0.105 4.365 4.470 0.001 0.000 0.238 65 S C 1.726 176.326 174.600 -0.000 0.000 0.998 65 S CA 0.610 58.808 58.200 -0.003 0.000 0.957 65 S CB -0.173 63.025 63.200 -0.003 0.000 0.764 65 S HN 0.343 nan 8.310 nan 0.000 0.514 66 K N 0.687 121.087 120.400 0.000 0.000 2.379 66 K HA 0.359 4.679 4.320 0.001 0.000 0.194 66 K C 0.283 176.887 176.600 0.006 0.000 1.031 66 K CA 0.061 56.350 56.287 0.004 0.000 1.037 66 K CB 0.016 32.520 32.500 0.006 0.000 0.824 66 K HN 0.488 nan 8.250 nan 0.000 0.516 67 I N 2.770 123.341 120.570 0.001 0.000 2.315 67 I HA -0.005 4.166 4.170 0.001 0.000 0.291 67 I C 0.628 176.744 176.117 -0.001 0.000 1.006 67 I CA -0.475 60.824 61.300 -0.002 0.000 1.265 67 I CB 1.218 39.211 38.000 -0.011 0.000 1.387 67 I HN -0.034 nan 8.210 nan 0.000 0.475 68 S N 7.964 123.667 115.700 0.004 0.000 2.592 68 S HA 0.318 4.788 4.470 0.001 0.000 0.271 68 S C -1.320 173.282 174.600 0.002 0.000 1.326 68 S CA -1.064 57.139 58.200 0.005 0.000 1.024 68 S CB 1.082 64.289 63.200 0.012 0.000 0.921 68 S HN 0.510 nan 8.310 nan 0.000 0.527 69 P HA -0.045 nan 4.420 nan 0.000 0.225 69 P C 0.218 177.521 177.300 0.006 0.000 1.148 69 P CA 0.951 64.051 63.100 -0.001 0.000 0.779 69 P CB -0.008 31.692 31.700 -0.001 0.000 0.780 70 D N -0.160 120.248 120.400 0.012 0.000 2.349 70 D HA 0.114 4.754 4.640 0.001 0.000 0.215 70 D C 0.960 177.281 176.300 0.036 0.000 1.016 70 D CA 0.133 54.147 54.000 0.023 0.000 0.870 70 D CB 0.316 41.130 40.800 0.023 0.000 0.917 70 D HN 0.156 nan 8.370 nan 0.000 0.524 71 A N 1.074 123.909 122.820 0.026 0.000 2.388 71 A HA 0.083 4.404 4.320 0.001 0.000 0.257 71 A C 0.003 177.610 177.584 0.037 0.000 1.095 71 A CA -0.209 51.847 52.037 0.032 0.000 0.791 71 A CB 0.323 19.330 19.000 0.011 0.000 1.029 71 A HN 0.192 nan 8.150 nan 0.000 0.489 72 H N 2.628 121.669 119.070 -0.048 0.000 2.705 72 H HA 0.410 4.967 4.556 0.001 0.000 0.291 72 H C -1.115 174.142 175.328 -0.118 0.000 1.085 72 H CA -0.180 55.827 56.048 -0.068 0.000 1.357 72 H CB 0.750 30.472 29.762 -0.067 0.000 1.419 72 H HN 0.319 nan 8.280 nan 0.000 0.462 73 V N 8.304 127.995 119.914 -0.372 0.000 2.406 73 V HA 0.194 4.314 4.120 0.001 0.000 0.272 73 V C 0.606 176.521 176.094 -0.299 0.000 1.043 73 V CA -0.465 61.671 62.300 -0.273 0.000 0.915 73 V CB 1.068 32.789 31.823 -0.169 0.000 0.988 73 V HN 0.615 nan 8.190 nan 0.000 0.466 74 I N 4.624 125.053 120.570 -0.236 0.000 2.354 74 I HA 0.595 4.765 4.170 0.001 0.000 0.286 74 I C 0.431 176.561 176.117 0.022 0.000 1.007 74 I CA -0.372 60.857 61.300 -0.118 0.000 1.167 74 I CB 1.520 39.417 38.000 -0.170 0.000 1.320 74 I HN 0.658 nan 8.210 nan 0.000 0.458 75 A N 7.609 130.450 122.820 0.035 0.000 2.290 75 A HA 0.598 4.919 4.320 0.001 0.000 0.310 75 A C -0.395 177.257 177.584 0.113 0.000 1.202 75 A CA -0.519 51.557 52.037 0.065 0.000 0.837 75 A CB 0.690 19.704 19.000 0.023 0.000 1.139 75 A HN 0.584 nan 8.150 nan 0.000 0.509 76 L N 2.335 123.633 121.223 0.125 0.000 2.315 76 L HA 0.545 4.885 4.340 0.001 0.000 0.283 76 L C 0.529 177.450 176.870 0.085 0.000 1.089 76 L CA 0.619 55.539 54.840 0.132 0.000 0.833 76 L CB 0.087 42.194 42.059 0.080 0.000 1.170 76 L HN 0.906 nan 8.230 nan 0.000 0.442 77 A N 3.862 126.736 122.820 0.090 0.000 2.594 77 A HA 0.573 4.893 4.320 0.001 0.000 0.291 77 A C 0.788 178.403 177.584 0.052 0.000 1.105 77 A CA -0.605 51.466 52.037 0.056 0.000 0.694 77 A CB 1.225 20.249 19.000 0.041 0.000 1.291 77 A HN 0.662 nan 8.150 nan 0.000 0.410 78 I N -1.857 118.730 120.570 0.028 0.000 2.233 78 I HA -0.031 4.140 4.170 0.001 0.000 0.243 78 I C 1.115 177.240 176.117 0.013 0.000 1.093 78 I CA 1.714 63.022 61.300 0.013 0.000 1.380 78 I CB -0.507 37.491 38.000 -0.003 0.000 1.067 78 I HN 0.565 nan 8.210 nan 0.000 0.413 79 E N 2.621 122.829 120.200 0.013 0.000 2.321 79 E HA 0.321 4.671 4.350 0.001 0.000 0.189 79 E C 0.579 177.189 176.600 0.016 0.000 1.125 79 E CA 0.004 56.410 56.400 0.010 0.000 1.005 79 E CB -0.650 29.054 29.700 0.007 0.000 1.140 79 E HN 0.558 nan 8.360 nan 0.000 0.457 80 G N 0.084 108.900 108.800 0.028 0.000 2.521 80 G HA2 0.412 4.372 3.960 0.001 0.000 0.323 80 G HA3 0.412 4.372 3.960 0.001 0.000 0.323 80 G C -0.207 174.709 174.900 0.028 0.000 1.211 80 G CA -0.931 44.190 45.100 0.035 0.000 0.979 80 G HN -0.044 nan 8.290 nan 0.000 0.490 84 T N -1.939 112.554 114.554 -0.102 0.000 2.918 84 T HA 0.225 4.576 4.350 0.001 0.000 0.283 84 T C 1.016 175.650 174.700 -0.110 0.000 1.001 84 T CA -0.478 61.564 62.100 -0.097 0.000 1.041 84 T CB 1.447 70.275 68.868 -0.066 0.000 1.028 84 T HN 0.409 nan 8.240 nan 0.000 0.511 85 S N 0.933 116.570 115.700 -0.104 0.000 2.402 85 S HA -0.144 4.326 4.470 0.001 0.000 0.233 85 S C 1.813 176.360 174.600 -0.089 0.000 1.030 85 S CA 1.611 59.751 58.200 -0.100 0.000 1.003 85 S CB -0.487 62.666 63.200 -0.078 0.000 0.813 85 S HN 0.835 nan 8.310 nan 0.000 0.477 86 E N 1.406 121.560 120.200 -0.076 0.000 2.015 86 E HA -0.103 4.248 4.350 0.001 0.000 0.191 86 E C 2.114 178.671 176.600 -0.072 0.000 0.991 86 E CA 1.161 57.519 56.400 -0.070 0.000 0.802 86 E CB -0.302 29.364 29.700 -0.057 0.000 0.759 86 E HN 0.546 nan 8.360 nan 0.000 0.447 87 E N 0.385 120.545 120.200 -0.066 0.000 2.130 87 E HA -0.196 4.155 4.350 0.001 0.000 0.196 87 E C 1.963 178.527 176.600 -0.061 0.000 0.998 87 E CA 0.717 57.082 56.400 -0.059 0.000 0.806 87 E CB -0.132 29.536 29.700 -0.054 0.000 0.738 87 E HN 0.164 nan 8.360 nan 0.000 0.459 88 L N 0.156 121.337 121.223 -0.069 0.000 2.217 88 L HA -0.032 4.309 4.340 0.001 0.000 0.211 88 L C 2.135 178.962 176.870 -0.071 0.000 1.107 88 L CA 1.195 56.004 54.840 -0.051 0.000 0.783 88 L CB -0.390 41.631 42.059 -0.063 0.000 0.919 88 L HN 0.105 nan 8.230 nan 0.000 0.442 89 A N -0.711 122.049 122.820 -0.099 0.000 2.067 89 A HA -0.218 4.102 4.320 0.001 0.000 0.217 89 A C 1.852 179.356 177.584 -0.134 0.000 1.156 89 A CA 1.423 53.375 52.037 -0.142 0.000 0.683 89 A CB -0.374 18.545 19.000 -0.135 0.000 0.808 89 A HN 0.518 nan 8.150 nan 0.000 0.455 90 D N -0.561 119.779 120.400 -0.099 0.000 2.194 90 D HA -0.120 4.520 4.640 0.001 0.000 0.204 90 D C 2.104 178.349 176.300 -0.092 0.000 0.964 90 D CA 1.946 55.892 54.000 -0.090 0.000 0.846 90 D CB -0.053 40.706 40.800 -0.069 0.000 0.962 90 D HN 0.418 nan 8.370 nan 0.000 0.490 91 T N -1.705 112.800 114.554 -0.081 0.000 3.014 91 T HA -0.057 4.294 4.350 0.001 0.000 0.263 91 T C 2.048 176.681 174.700 -0.112 0.000 1.078 91 T CA 0.545 62.596 62.100 -0.082 0.000 1.135 91 T CB -0.410 68.433 68.868 -0.040 0.000 0.895 91 T HN 0.150 nan 8.240 nan 0.000 0.480 92 I N 1.970 122.470 120.570 -0.117 0.000 2.617 92 I HA 0.040 4.210 4.170 0.001 0.000 0.256 92 I C 1.920 177.922 176.117 -0.193 0.000 1.167 92 I CA 1.312 62.520 61.300 -0.155 0.000 1.469 92 I CB -0.174 37.694 38.000 -0.219 0.000 1.098 92 I HN 0.254 nan 8.210 nan 0.000 0.436 93 D N 0.249 120.540 120.400 -0.181 0.000 2.162 93 D HA -0.168 4.472 4.640 0.001 0.000 0.203 93 D C 2.080 178.298 176.300 -0.136 0.000 0.967 93 D CA 1.454 55.360 54.000 -0.157 0.000 0.840 93 D CB 0.023 40.742 40.800 -0.136 0.000 0.972 93 D HN 0.242 nan 8.370 nan 0.000 0.482 94 K N -0.310 120.010 120.400 -0.135 0.000 2.155 94 K HA 0.040 4.361 4.320 0.001 0.000 0.203 94 K C 2.066 178.572 176.600 -0.155 0.000 1.052 94 K CA 0.471 56.674 56.287 -0.141 0.000 0.948 94 K CB 0.025 32.453 32.500 -0.119 0.000 0.728 94 K HN 0.228 nan 8.250 nan 0.000 0.448 95 L N 0.320 121.448 121.223 -0.157 0.000 2.465 95 L HA -0.067 4.273 4.340 0.001 0.000 0.224 95 L C 2.066 178.884 176.870 -0.087 0.000 1.145 95 L CA 0.364 55.111 54.840 -0.155 0.000 0.834 95 L CB -0.134 41.807 42.059 -0.198 0.000 0.944 95 L HN 0.166 nan 8.230 nan 0.000 0.451 96 A N -0.788 121.975 122.820 -0.095 0.000 2.220 96 A HA -0.034 4.286 4.320 0.001 0.000 0.211 96 A C 2.268 179.784 177.584 -0.113 0.000 1.176 96 A CA 0.828 52.833 52.037 -0.053 0.000 0.834 96 A CB -0.508 18.475 19.000 -0.028 0.000 0.868 96 A HN 0.441 nan 8.150 nan 0.000 0.488 97 T N -1.856 112.560 114.554 -0.231 0.000 2.718 97 T HA -0.228 4.122 4.350 0.001 0.000 0.266 97 T C 0.830 175.203 174.700 -0.545 0.000 1.033 97 T CA 1.413 63.257 62.100 -0.428 0.000 1.151 97 T CB -0.745 67.748 68.868 -0.625 0.000 0.853 97 T HN 0.439 nan 8.240 nan 0.000 0.466 98 Y N -0.068 120.230 120.300 -0.004 0.000 2.596 98 Y HA 0.644 5.195 4.550 0.001 0.000 0.326 98 Y C 1.973 177.882 175.900 0.015 0.000 1.167 98 Y CA -0.915 57.187 58.100 0.004 0.000 1.246 98 Y CB 0.916 39.377 38.460 0.001 0.000 1.347 98 Y HN -0.001 nan 8.280 nan 0.000 0.515 99 G N 0.395 109.306 108.800 0.184 0.000 2.496 99 G HA2 -0.117 3.843 3.960 0.001 0.000 0.214 99 G HA3 -0.117 3.843 3.960 0.001 0.000 0.214 99 G C 0.226 175.185 174.900 0.099 0.000 1.234 99 G CA 0.061 45.228 45.100 0.111 0.000 0.807 99 G HN 0.505 nan 8.290 nan 0.000 0.543 100 K N 2.054 122.509 120.400 0.092 0.000 3.000 100 K HA 0.209 4.530 4.320 0.001 0.000 0.265 100 K C -0.102 176.546 176.600 0.079 0.000 1.260 100 K CA -0.157 56.174 56.287 0.073 0.000 1.209 100 K CB 0.058 32.590 32.500 0.053 0.000 1.484 100 K HN 0.310 nan 8.250 nan 0.000 0.283 101 S N 0.773 116.528 115.700 0.090 0.000 2.525 101 S HA 0.280 4.750 4.470 0.001 0.000 0.278 101 S C -0.302 174.346 174.600 0.079 0.000 1.234 101 S CA -0.918 57.333 58.200 0.085 0.000 1.058 101 S CB 1.725 64.972 63.200 0.079 0.000 0.983 101 S HN 0.334 nan 8.310 nan 0.000 0.495 102 K N 2.205 122.648 120.400 0.072 0.000 2.345 102 K HA 0.613 4.933 4.320 0.001 0.000 0.255 102 K C -1.781 174.858 176.600 0.065 0.000 0.934 102 K CA -0.738 55.590 56.287 0.070 0.000 0.801 102 K CB 1.427 33.961 32.500 0.057 0.000 1.137 102 K HN 0.588 nan 8.250 nan 0.000 0.424 103 V N 3.118 123.066 119.914 0.058 0.000 2.487 103 V HA 0.382 4.502 4.120 0.001 0.000 0.298 103 V C -0.748 175.318 176.094 -0.048 0.000 1.028 103 V CA -0.720 61.576 62.300 -0.006 0.000 0.860 103 V CB 1.938 33.743 31.823 -0.029 0.000 0.991 103 V HN 0.842 nan 8.190 nan 0.000 0.427 104 T N 5.487 119.963 114.554 -0.130 0.000 2.815 104 T HA 0.615 4.966 4.350 0.001 0.000 0.289 104 T C -0.688 173.901 174.700 -0.184 0.000 1.000 104 T CA -0.140 61.911 62.100 -0.081 0.000 0.958 104 T CB 0.544 69.397 68.868 -0.025 0.000 0.944 104 T HN 0.272 nan 8.240 nan 0.000 0.442 105 F N 2.121 122.105 119.950 0.057 0.000 2.404 105 F HA 0.572 5.099 4.527 0.001 0.000 0.339 105 F C 0.240 176.053 175.800 0.021 0.000 1.105 105 F CA -0.815 57.214 58.000 0.049 0.000 1.087 105 F CB 1.261 40.297 39.000 0.059 0.000 1.143 105 F HN 0.164 nan 8.300 nan 0.000 0.491 106 V N 5.316 125.339 119.914 0.182 0.000 2.444 106 V HA 0.425 4.545 4.120 0.001 0.000 0.294 106 V C -0.212 175.925 176.094 0.072 0.000 1.022 106 V CA -0.717 61.639 62.300 0.092 0.000 0.850 106 V CB 1.638 33.485 31.823 0.040 0.000 0.992 106 V HN 0.503 nan 8.190 nan 0.000 0.426 107 I N 4.397 124.987 120.570 0.034 0.000 2.382 107 I HA 0.561 4.731 4.170 0.001 0.000 0.286 107 I C 0.962 177.053 176.117 -0.042 0.000 1.002 107 I CA -0.283 61.016 61.300 -0.001 0.000 1.135 107 I CB 1.674 39.661 38.000 -0.021 0.000 1.288 107 I HN 0.685 nan 8.210 nan 0.000 0.448 108 G N 3.854 112.630 108.800 -0.040 0.000 2.535 108 G HA2 0.585 4.546 3.960 0.001 0.000 0.282 108 G HA3 0.585 4.546 3.960 0.001 0.000 0.282 108 G C 0.171 174.977 174.900 -0.157 0.000 1.350 108 G CA -0.312 44.744 45.100 -0.074 0.000 1.039 108 G HN 0.685 nan 8.290 nan 0.000 0.509 109 G N -1.730 106.975 108.800 -0.158 0.000 2.568 109 G HA2 0.387 4.347 3.960 0.001 0.000 0.293 109 G HA3 0.387 4.347 3.960 0.001 0.000 0.293 109 G C 1.241 176.149 174.900 0.013 0.000 1.347 109 G CA 0.585 45.548 45.100 -0.230 0.000 1.039 109 G HN 0.516 nan 8.290 nan 0.000 0.523 110 S N -0.231 115.559 115.700 0.150 0.000 2.380 110 S HA -0.200 4.271 4.470 0.001 0.000 0.229 110 S C 2.456 177.096 174.600 0.068 0.000 1.043 110 S CA 1.896 60.186 58.200 0.150 0.000 1.038 110 S CB -0.607 62.673 63.200 0.133 0.000 0.872 110 S HN 0.521 nan 8.310 nan 0.000 0.456 111 L N -0.534 120.713 121.223 0.039 0.000 2.265 111 L HA 0.246 4.587 4.340 0.001 0.000 0.215 111 L C 1.162 178.041 176.870 0.014 0.000 1.117 111 L CA 0.491 55.343 54.840 0.021 0.000 0.782 111 L CB -1.788 40.278 42.059 0.011 0.000 0.914 111 L HN 0.394 nan 8.230 nan 0.000 0.441 112 G N 0.498 109.304 108.800 0.010 0.000 2.712 112 G HA2 -0.141 3.819 3.960 0.001 0.000 0.683 112 G HA3 -0.141 3.819 3.960 0.001 0.000 0.683 112 G C -0.807 174.091 174.900 -0.003 0.000 1.320 112 G CA -0.487 44.617 45.100 0.007 0.000 0.847 112 G HN 0.178 nan 8.290 nan 0.000 0.553 113 L N 1.133 122.355 121.223 -0.001 0.000 2.326 113 L HA 0.532 4.873 4.340 0.001 0.000 0.278 113 L C 1.587 178.455 176.870 -0.003 0.000 1.092 113 L CA -0.165 54.673 54.840 -0.004 0.000 0.810 113 L CB 1.457 43.516 42.059 -0.000 0.000 1.153 113 L HN 1.004 nan 8.230 nan 0.000 0.439 114 S N 0.443 116.139 115.700 -0.006 0.000 2.596 114 S HA 0.053 4.524 4.470 0.001 0.000 0.260 114 S C 0.644 175.242 174.600 -0.005 0.000 1.336 114 S CA -0.670 57.527 58.200 -0.005 0.000 0.993 114 S CB 0.883 64.080 63.200 -0.006 0.000 0.923 114 S HN 0.614 nan 8.310 nan 0.000 0.567 115 D N 1.127 121.525 120.400 -0.005 0.000 2.219 115 D HA -0.070 4.570 4.640 0.001 0.000 0.205 115 D C 2.132 178.427 176.300 -0.007 0.000 0.970 115 D CA 1.886 55.883 54.000 -0.005 0.000 0.851 115 D CB -0.758 40.039 40.800 -0.004 0.000 0.943 115 D HN 0.864 nan 8.370 nan 0.000 0.488 116 T N -1.007 113.542 114.554 -0.008 0.000 2.821 116 T HA -0.024 4.327 4.350 0.001 0.000 0.267 116 T C 1.551 176.243 174.700 -0.013 0.000 1.046 116 T CA 0.249 62.343 62.100 -0.010 0.000 1.139 116 T CB -0.452 68.411 68.868 -0.009 0.000 0.871 116 T HN -0.138 nan 8.240 nan 0.000 0.454 120 R N 2.446 122.927 120.500 -0.032 0.000 2.100 120 R HA 0.262 4.602 4.340 0.001 0.000 0.220 120 R C 0.316 176.576 176.300 -0.067 0.000 1.091 120 R CA 1.207 57.282 56.100 -0.042 0.000 0.986 120 R CB -0.179 30.100 30.300 -0.036 0.000 0.888 120 R HN 0.148 nan 8.270 nan 0.000 0.444 121 A N 1.619 124.400 122.820 -0.066 0.000 2.561 121 A HA -0.015 4.306 4.320 0.001 0.000 0.251 121 A C 0.125 177.636 177.584 -0.123 0.000 1.062 121 A CA 0.429 52.408 52.037 -0.096 0.000 0.761 121 A CB -0.004 18.960 19.000 -0.061 0.000 0.986 121 A HN 0.499 nan 8.150 nan 0.000 0.510 122 D N 1.234 121.499 120.400 -0.224 0.000 2.317 122 D HA 0.013 4.654 4.640 0.001 0.000 0.211 122 D C 0.428 176.623 176.300 -0.174 0.000 0.966 122 D CA 1.156 55.003 54.000 -0.254 0.000 0.876 122 D CB 0.530 40.990 40.800 -0.566 0.000 0.927 122 D HN 0.797 nan 8.370 nan 0.000 0.519 123 E N -0.100 120.007 120.200 -0.155 0.000 2.372 123 E HA 0.296 4.647 4.350 0.001 0.000 0.279 123 E C -1.464 175.130 176.600 -0.011 0.000 0.946 123 E CA -0.699 55.675 56.400 -0.045 0.000 0.769 123 E CB 1.801 31.509 29.700 0.013 0.000 1.230 123 E HN -0.310 nan 8.360 nan 0.000 0.442 124 K N 1.955 122.368 120.400 0.022 0.000 2.244 124 K HA 0.555 4.876 4.320 0.001 0.000 0.260 124 K C -1.536 175.109 176.600 0.075 0.000 0.951 124 K CA -0.627 55.686 56.287 0.043 0.000 0.826 124 K CB 1.309 33.827 32.500 0.029 0.000 1.108 124 K HN 0.281 nan 8.250 nan 0.000 0.433 125 L N 1.442 122.738 121.223 0.121 0.000 2.408 125 L HA 0.638 4.979 4.340 0.001 0.000 0.268 125 L C -1.088 175.902 176.870 0.200 0.000 0.986 125 L CA -0.085 54.851 54.840 0.161 0.000 0.820 125 L CB 2.210 44.422 42.059 0.254 0.000 1.303 125 L HN 0.566 nan 8.230 nan 0.000 0.411 126 S N 3.400 119.192 115.700 0.154 0.000 2.500 126 S HA 0.545 5.016 4.470 0.001 0.000 0.301 126 S C 0.249 174.967 174.600 0.197 0.000 1.092 126 S CA -0.389 57.915 58.200 0.174 0.000 1.030 126 S CB 0.678 63.920 63.200 0.071 0.000 1.031 126 S HN 0.576 nan 8.310 nan 0.000 0.483 127 F N 2.525 122.483 119.950 0.013 0.000 2.582 127 F HA 0.371 4.898 4.527 0.000 0.000 0.290 127 F C 1.373 177.172 175.800 -0.001 0.000 1.115 127 F CA 0.170 58.195 58.000 0.041 0.000 1.445 127 F CB 0.799 39.870 39.000 0.119 0.000 1.126 127 F HN 0.598 nan 8.300 nan 0.000 0.574 128 S N -0.780 114.950 115.700 0.051 0.000 2.567 128 S HA 0.352 4.822 4.470 0.001 0.000 0.270 128 S C -0.995 173.507 174.600 -0.163 0.000 1.152 128 S CA -0.944 57.184 58.200 -0.120 0.000 0.835 128 S CB 1.330 64.286 63.200 -0.405 0.000 1.115 128 S HN -0.061 nan 8.310 nan 0.000 0.459 132 F N 4.259 124.216 119.950 0.012 0.000 2.408 132 F HA 0.476 5.003 4.527 0.000 0.000 0.344 132 F C -1.328 174.456 175.800 -0.026 0.000 1.112 132 F CA -2.408 55.590 58.000 -0.004 0.000 1.096 132 F CB 1.293 40.289 39.000 -0.006 0.000 1.129 132 F HN 0.288 nan 8.300 nan 0.000 0.486 133 P HA -0.058 nan 4.420 nan 0.000 0.266 133 P C -0.045 177.232 177.300 -0.039 0.000 1.195 133 P CA 0.040 63.120 63.100 -0.033 0.000 0.768 133 P CB 0.552 32.202 31.700 -0.083 0.000 0.838 134 H N 1.266 120.356 119.070 0.033 0.000 2.456 134 H HA -0.132 4.424 4.556 0.001 0.000 0.296 134 H C 1.502 176.812 175.328 -0.031 0.000 1.079 134 H CA 1.548 57.597 56.048 0.002 0.000 1.322 134 H CB -0.756 29.004 29.762 -0.004 0.000 1.388 134 H HN 0.430 nan 8.280 nan 0.000 0.538 135 Q N -0.194 119.578 119.800 -0.046 0.000 2.119 135 Q HA 0.021 4.362 4.340 0.001 0.000 0.201 135 Q C 0.667 176.624 176.000 -0.070 0.000 0.972 135 Q CA 0.622 56.421 55.803 -0.006 0.000 0.847 135 Q CB 0.057 28.726 28.738 -0.114 0.000 0.903 135 Q HN 0.387 nan 8.270 nan 0.000 0.433 139 L N 2.031 123.181 121.223 -0.121 0.000 2.017 139 L HA 0.066 4.407 4.340 0.001 0.000 0.208 139 L C 1.887 178.649 176.870 -0.181 0.000 1.073 139 L CA 1.900 56.673 54.840 -0.111 0.000 0.745 139 L CB -0.346 41.675 42.059 -0.064 0.000 0.894 139 L HN 0.381 nan 8.230 nan 0.000 0.432 140 I N -0.909 119.552 120.570 -0.181 0.000 2.163 140 I HA -0.303 3.868 4.170 0.001 0.000 0.243 140 I C 2.416 178.441 176.117 -0.155 0.000 1.085 140 I CA 1.394 62.602 61.300 -0.154 0.000 1.347 140 I CB -0.469 37.450 38.000 -0.136 0.000 1.044 140 I HN 0.366 nan 8.210 nan 0.000 0.408 141 L N 0.525 121.570 121.223 -0.298 0.000 2.042 141 L HA -0.187 4.154 4.340 0.001 0.000 0.210 141 L C 2.363 179.098 176.870 -0.225 0.000 1.076 141 L CA 1.863 56.521 54.840 -0.302 0.000 0.749 141 L CB -0.527 41.273 42.059 -0.431 0.000 0.893 141 L HN -0.003 nan 8.230 nan 0.000 0.432 142 V N -0.285 119.496 119.914 -0.222 0.000 2.358 142 V HA -0.208 3.912 4.120 0.001 0.000 0.246 142 V C 2.668 178.597 176.094 -0.275 0.000 1.047 142 V CA 1.773 63.962 62.300 -0.185 0.000 1.035 142 V CB -0.730 31.023 31.823 -0.117 0.000 0.658 142 V HN 0.546 nan 8.190 nan 0.000 0.452 143 E N 0.304 120.183 120.200 -0.534 0.000 2.077 143 E HA -0.293 4.058 4.350 0.001 0.000 0.193 143 E C 2.244 178.734 176.600 -0.183 0.000 0.989 143 E CA 1.796 57.769 56.400 -0.711 0.000 0.800 143 E CB -0.027 29.253 29.700 -0.701 0.000 0.746 143 E HN 0.597 nan 8.360 nan 0.000 0.452 144 Q N 0.468 120.212 119.800 -0.093 0.000 2.124 144 Q HA -0.038 4.303 4.340 0.001 0.000 0.202 144 Q C 2.206 178.209 176.000 0.006 0.000 0.977 144 Q CA 1.275 57.079 55.803 0.001 0.000 0.850 144 Q CB -0.209 28.606 28.738 0.130 0.000 0.901 144 Q HN 0.384 nan 8.270 nan 0.000 0.429 145 I N -0.823 119.753 120.570 0.009 0.000 2.353 145 I HA -0.231 3.939 4.170 0.001 0.000 0.248 145 I C 1.824 178.082 176.117 0.235 0.000 1.119 145 I CA 1.036 62.397 61.300 0.102 0.000 1.417 145 I CB -0.259 37.804 38.000 0.105 0.000 1.078 145 I HN 0.273 nan 8.210 nan 0.000 0.421 146 Y N 1.582 121.914 120.300 0.054 0.000 2.373 146 Y HA -0.154 4.396 4.550 0.001 0.000 0.293 146 Y C 2.694 178.591 175.900 -0.005 0.000 1.129 146 Y CA 1.183 59.306 58.100 0.040 0.000 1.226 146 Y CB -0.099 38.387 38.460 0.044 0.000 1.000 146 Y HN -0.048 nan 8.280 nan 0.000 0.549 147 R N 0.386 120.820 120.500 -0.109 0.000 2.090 147 R HA -0.105 4.235 4.340 0.001 0.000 0.228 147 R C 2.299 178.481 176.300 -0.198 0.000 1.110 147 R CA 1.103 57.091 56.100 -0.188 0.000 0.973 147 R CB -0.439 29.823 30.300 -0.063 0.000 0.869 147 R HN 0.427 nan 8.270 nan 0.000 0.440 148 A N 0.651 123.390 122.820 -0.135 0.000 1.858 148 A HA -0.165 4.156 4.320 0.001 0.000 0.216 148 A C 1.938 179.370 177.584 -0.253 0.000 1.190 148 A CA 1.328 53.257 52.037 -0.181 0.000 0.617 148 A CB -0.869 18.020 19.000 -0.185 0.000 0.827 148 A HN 0.381 nan 8.150 nan 0.000 0.443 149 F N -0.103 119.703 119.950 -0.239 0.000 2.202 149 F HA -0.165 4.362 4.527 0.001 0.000 0.301 149 F C 2.618 178.210 175.800 -0.347 0.000 1.082 149 F CA 1.832 59.669 58.000 -0.273 0.000 1.313 149 F CB -0.198 38.574 39.000 -0.381 0.000 1.024 149 F HN 0.131 nan 8.300 nan 0.000 0.495 150 R N -0.312 119.985 120.500 -0.337 0.000 2.090 150 R HA -0.102 4.239 4.340 0.001 0.000 0.228 150 R C 2.163 178.377 176.300 -0.144 0.000 1.110 150 R CA 1.008 56.933 56.100 -0.292 0.000 0.973 150 R CB -0.317 29.726 30.300 -0.430 0.000 0.869 150 R HN 0.205 nan 8.270 nan 0.000 0.440 151 I N 1.701 122.182 120.570 -0.148 0.000 2.286 151 I HA -0.262 3.909 4.170 0.001 0.000 0.248 151 I C 1.555 177.623 176.117 -0.081 0.000 1.115 151 I CA 1.403 62.642 61.300 -0.102 0.000 1.392 151 I CB -1.097 36.839 38.000 -0.107 0.000 1.065 151 I HN 0.183 nan 8.210 nan 0.000 0.418 152 N N 1.079 119.721 118.700 -0.097 0.000 2.142 152 N HA -0.129 4.612 4.740 0.001 0.000 0.186 152 N C 1.759 177.264 175.510 -0.010 0.000 1.023 152 N CA 0.823 53.831 53.050 -0.070 0.000 0.852 152 N CB -0.318 38.102 38.487 -0.112 0.000 0.998 152 N HN 0.310 nan 8.380 nan 0.000 0.424 153 R N 0.419 120.936 120.500 0.030 0.000 2.341 153 R HA -0.015 4.326 4.340 0.001 0.000 0.213 153 R C 0.745 177.066 176.300 0.036 0.000 1.082 153 R CA 0.645 56.788 56.100 0.072 0.000 1.017 153 R CB -0.660 29.724 30.300 0.140 0.000 0.860 153 R HN 0.350 nan 8.270 nan 0.000 0.473 154 G N 2.160 110.964 108.800 0.007 0.000 2.198 154 G HA2 -0.307 3.654 3.960 0.001 0.000 0.257 154 G HA3 -0.307 3.654 3.960 0.001 0.000 0.257 154 G C -0.041 174.864 174.900 0.008 0.000 1.042 154 G CA 0.797 45.898 45.100 0.001 0.000 0.791 154 G HN 0.595 nan 8.290 nan 0.000 0.502 155 E N 0.000 120.205 120.200 0.008 0.000 2.725 155 E HA 0.000 4.350 4.350 0.001 0.000 0.291 155 E CA 0.000 56.409 56.400 0.015 0.000 0.976 155 E CB 0.000 29.723 29.700 0.038 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440