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 3i54_1_B DATA FIRST_RESID -6 DATA SEQUENCE NLYFQSHMDE ILARAGIFQX XEPSAIAALX XXLQPVDFPR GHTVFAEGEP DATA SEQUENCE GDRLYIIISG KVKIGRRXXX XXXNLLTIMG PSDMFGELSI FDPGPRTSSA DATA SEQUENCE TTITEVRAVS MDRDALRSWI ADRPEISEQL LRVLARRLRR TNNNLADLIF DATA SEQUENCE TDVPGRVAKQ LLQLAQRFGT QEGGALRVTH DLTQEEIAQL VGASRETVNK DATA SEQUENCE ALADFAHRGW IRLEGKSVLI SDSERLARRA 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 -6 N HA 0.000 nan 4.740 nan 0.000 0.220 -6 N C 0.000 175.699 175.510 0.314 0.000 1.280 -6 N CA 0.000 53.238 53.050 0.314 0.000 0.885 -6 N CB 0.000 38.757 38.487 0.450 0.000 1.341 -5 L N -0.046 121.290 121.223 0.188 0.000 2.721 -5 L HA 0.202 4.556 4.340 0.023 0.000 0.241 -5 L C 1.862 178.798 176.870 0.109 0.000 1.168 -5 L CA 1.832 56.754 54.840 0.137 0.000 0.866 -5 L CB -2.152 39.958 42.059 0.086 0.000 0.996 -5 L HN 1.066 nan 8.230 nan 0.000 0.451 -4 Y N -0.545 119.721 120.300 -0.057 0.000 2.314 -4 Y HA 0.165 4.725 4.550 0.017 0.000 0.293 -4 Y C 0.893 176.590 175.900 -0.338 0.000 1.129 -4 Y CA 0.449 58.404 58.100 -0.243 0.000 1.201 -4 Y CB -0.010 38.211 38.460 -0.397 0.000 0.999 -4 Y HN 0.346 nan 8.280 nan 0.000 0.541 -3 F N -0.404 119.600 119.950 0.090 0.000 2.377 -3 F HA 0.441 4.981 4.527 0.021 0.000 0.328 -3 F C 1.511 177.294 175.800 -0.029 0.000 1.094 -3 F CA 0.230 58.221 58.000 -0.014 0.000 1.093 -3 F CB 0.832 39.875 39.000 0.072 0.000 1.214 -3 F HN -0.034 nan 8.300 nan 0.000 0.518 -2 Q N 0.907 120.781 119.800 0.124 0.000 2.389 -2 Q HA 0.430 4.784 4.340 0.023 0.000 0.204 -2 Q C 0.585 176.639 176.000 0.090 0.000 0.944 -2 Q CA 1.146 56.986 55.803 0.061 0.000 0.908 -2 Q CB -0.710 28.032 28.738 0.006 0.000 1.002 -2 Q HN 0.859 nan 8.270 nan 0.000 0.493 -1 S N -1.708 114.067 115.700 0.124 0.000 2.546 -1 S HA 0.524 5.008 4.470 0.023 0.000 0.274 -1 S C 0.376 175.057 174.600 0.135 0.000 1.121 -1 S CA -0.039 58.228 58.200 0.112 0.000 0.887 -1 S CB 0.737 63.978 63.200 0.069 0.000 1.094 -1 S HN 0.420 nan 8.310 nan 0.000 0.474 0 H N 2.025 121.123 119.070 0.046 0.000 2.321 0 H HA -0.164 4.410 4.556 0.031 0.000 0.295 0 H C 2.006 177.327 175.328 -0.011 0.000 1.102 0 H CA 3.063 59.124 56.048 0.022 0.000 1.266 0 H CB -0.138 29.641 29.762 0.028 0.000 1.363 0 H HN 0.741 nan 8.280 nan 0.000 0.492 1 M N 0.015 119.579 119.600 -0.060 0.000 2.088 1 M HA -0.245 4.249 4.480 0.023 0.000 0.256 1 M C 1.400 177.630 176.300 -0.117 0.000 1.071 1 M CA 2.578 57.817 55.300 -0.102 0.000 1.097 1 M CB -0.108 32.492 32.600 0.001 0.000 1.315 1 M HN 0.279 nan 8.290 nan 0.000 0.406 2 D N -0.008 120.343 120.400 -0.082 0.000 2.117 2 D HA -0.196 4.458 4.640 0.023 0.000 0.197 2 D C 1.828 177.877 176.300 -0.418 0.000 0.987 2 D CA 1.643 55.567 54.000 -0.128 0.000 0.829 2 D CB -0.494 40.291 40.800 -0.025 0.000 0.961 2 D HN 0.613 nan 8.370 nan 0.000 0.460 3 E N 0.287 120.141 120.200 -0.576 0.000 2.058 3 E HA -0.172 4.192 4.350 0.023 0.000 0.194 3 E C 2.138 178.385 176.600 -0.587 0.000 0.997 3 E CA 0.897 56.676 56.400 -1.035 0.000 0.801 3 E CB -0.089 29.359 29.700 -0.421 0.000 0.746 3 E HN 0.255 nan 8.360 nan 0.000 0.450 4 I N 0.263 120.606 120.570 -0.378 0.000 2.406 4 I HA -0.205 3.979 4.170 0.023 0.000 0.249 4 I C 2.018 178.070 176.117 -0.109 0.000 1.122 4 I CA 0.224 61.385 61.300 -0.231 0.000 1.431 4 I CB -0.029 37.804 38.000 -0.278 0.000 1.087 4 I HN 0.195 nan 8.210 nan 0.000 0.424 5 L N 0.797 121.983 121.223 -0.062 0.000 2.141 5 L HA -0.098 4.256 4.340 0.023 0.000 0.209 5 L C 2.669 179.661 176.870 0.204 0.000 1.094 5 L CA 1.813 56.717 54.840 0.107 0.000 0.763 5 L CB -1.229 40.992 42.059 0.271 0.000 0.908 5 L HN 0.166 nan 8.230 nan 0.000 0.437 6 A N -0.804 122.061 122.820 0.075 0.000 1.930 6 A HA -0.205 4.129 4.320 0.023 0.000 0.217 6 A C 2.529 180.165 177.584 0.087 0.000 1.175 6 A CA 1.505 53.620 52.037 0.130 0.000 0.627 6 A CB -0.477 18.412 19.000 -0.186 0.000 0.815 6 A HN 0.361 nan 8.150 nan 0.000 0.443 7 R N -0.493 119.995 120.500 -0.020 0.000 2.193 7 R HA 0.056 4.410 4.340 0.023 0.000 0.213 7 R C 2.068 178.388 176.300 0.033 0.000 1.055 7 R CA 1.033 57.139 56.100 0.010 0.000 0.995 7 R CB -0.267 30.017 30.300 -0.027 0.000 0.893 7 R HN 0.427 nan 8.270 nan 0.000 0.459 8 A N -0.339 122.502 122.820 0.036 0.000 2.014 8 A HA 0.096 4.430 4.320 0.023 0.000 0.218 8 A C 1.625 179.233 177.584 0.039 0.000 1.163 8 A CA 1.405 53.464 52.037 0.036 0.000 0.652 8 A CB -0.237 18.777 19.000 0.023 0.000 0.808 8 A HN 0.566 nan 8.150 nan 0.000 0.449 9 G N -2.839 105.998 108.800 0.061 0.000 2.231 9 G HA2 -0.054 3.920 3.960 0.023 0.000 0.206 9 G HA3 -0.054 3.920 3.960 0.023 0.000 0.206 9 G C 1.103 176.018 174.900 0.024 0.000 0.996 9 G CA 0.552 45.687 45.100 0.058 0.000 0.645 9 G HN 1.374 nan 8.290 nan 0.000 0.498 10 I N -0.114 120.418 120.570 -0.064 0.000 3.241 10 I HA 0.618 4.802 4.170 0.023 0.000 0.280 10 I C 1.002 176.774 176.117 -0.575 0.000 1.320 10 I CA 1.136 62.272 61.300 -0.273 0.000 1.413 10 I CB -1.200 36.559 38.000 -0.401 0.000 1.060 10 I HN 0.250 nan 8.210 nan 0.000 0.500 11 F N -1.138 118.914 119.950 0.172 0.000 2.814 11 F HA 0.844 5.518 4.527 0.246 0.000 0.353 11 F C 0.418 176.293 175.800 0.124 0.000 1.177 11 F CA -0.028 58.063 58.000 0.152 0.000 1.036 11 F CB 0.622 39.724 39.000 0.168 0.000 1.455 11 F HN 0.549 nan 8.300 nan 0.000 0.520 16 P HA 0.291 nan 4.420 nan 0.000 0.267 16 P C 1.397 178.578 177.300 -0.198 0.000 1.289 16 P CA 1.098 64.053 63.100 -0.241 0.000 0.866 16 P CB 1.152 32.558 31.700 -0.490 0.000 1.309 17 S N 0.508 116.099 115.700 -0.182 0.000 2.436 17 S HA 0.174 4.658 4.470 0.023 0.000 0.228 17 S C 1.976 176.511 174.600 -0.108 0.000 1.014 17 S CA 1.125 59.248 58.200 -0.129 0.000 0.950 17 S CB -0.553 62.580 63.200 -0.112 0.000 0.784 17 S HN 0.132 nan 8.310 nan 0.000 0.504 18 A N 1.283 124.037 122.820 -0.111 0.000 1.897 18 A HA 0.144 4.478 4.320 0.023 0.000 0.215 18 A C 2.084 179.583 177.584 -0.141 0.000 1.181 18 A CA 1.072 53.052 52.037 -0.096 0.000 0.620 18 A CB -0.542 18.418 19.000 -0.066 0.000 0.821 18 A HN 0.508 nan 8.150 nan 0.000 0.443 19 I N 0.282 120.712 120.570 -0.235 0.000 2.236 19 I HA -0.339 3.845 4.170 0.023 0.000 0.249 19 I C 2.511 178.403 176.117 -0.375 0.000 1.102 19 I CA 1.164 62.137 61.300 -0.545 0.000 1.365 19 I CB -0.231 37.410 38.000 -0.599 0.000 1.051 19 I HN 0.345 nan 8.210 nan 0.000 0.420 20 A N 0.808 123.517 122.820 -0.186 0.000 2.247 20 A HA 0.205 4.539 4.320 0.023 0.000 0.205 20 A C 1.500 179.064 177.584 -0.033 0.000 1.261 20 A CA 0.817 52.803 52.037 -0.085 0.000 0.853 20 A CB -0.823 18.142 19.000 -0.057 0.000 0.793 20 A HN 0.377 nan 8.150 nan 0.000 0.487 21 A N -0.507 122.291 122.820 -0.036 0.000 3.135 21 A HA 0.607 4.941 4.320 0.023 0.000 0.253 21 A C 0.358 178.018 177.584 0.127 0.000 1.638 21 A CA 0.836 52.878 52.037 0.009 0.000 1.295 21 A CB -1.505 17.465 19.000 -0.051 0.000 1.106 21 A HN 2.138 nan 8.150 nan 0.000 0.648 27 Q N -0.450 119.349 119.800 -0.003 0.000 2.310 27 Q HA 0.917 5.271 4.340 0.023 0.000 0.270 27 Q C -2.806 173.179 176.000 -0.025 0.000 1.025 27 Q CA -1.370 54.428 55.803 -0.008 0.000 0.772 27 Q CB 1.448 30.180 28.738 -0.010 0.000 1.253 27 Q HN 0.881 nan 8.270 nan 0.000 0.450 28 P HA 0.707 nan 4.420 nan 0.000 0.279 28 P C -0.827 176.425 177.300 -0.080 0.000 1.282 28 P CA -0.693 62.386 63.100 -0.036 0.000 0.788 28 P CB 1.351 33.036 31.700 -0.024 0.000 1.139 29 V N -0.417 119.415 119.914 -0.137 0.000 2.924 29 V HA 0.343 4.477 4.120 0.023 0.000 0.300 29 V C -2.123 173.676 176.094 -0.492 0.000 1.227 29 V CA -0.639 61.467 62.300 -0.323 0.000 0.954 29 V CB 2.205 33.809 31.823 -0.365 0.000 1.055 29 V HN 0.430 nan 8.190 nan 0.000 0.429 30 D N 5.988 126.067 120.400 -0.535 0.000 2.408 30 D HA 0.483 5.137 4.640 0.023 0.000 0.243 30 D C -1.013 174.966 176.300 -0.535 0.000 1.075 30 D CA 0.262 54.019 54.000 -0.405 0.000 0.832 30 D CB 1.689 42.374 40.800 -0.193 0.000 1.162 30 D HN 0.389 nan 8.370 nan 0.000 0.515 31 F N 2.593 122.473 119.950 -0.116 0.000 2.450 31 F HA 0.351 4.889 4.527 0.019 0.000 0.332 31 F C -1.661 174.071 175.800 -0.115 0.000 1.093 31 F CA -1.995 55.872 58.000 -0.222 0.000 1.003 31 F CB 1.765 40.612 39.000 -0.255 0.000 1.151 31 F HN 0.041 nan 8.300 nan 0.000 0.474 32 P HA 0.060 nan 4.420 nan 0.000 0.272 32 P C -0.614 176.747 177.300 0.101 0.000 1.240 32 P CA -0.581 62.570 63.100 0.085 0.000 0.791 32 P CB 0.792 32.542 31.700 0.083 0.000 0.978 33 R N 0.213 120.747 120.500 0.056 0.000 2.623 33 R HA 0.238 4.592 4.340 0.023 0.000 0.271 33 R C 1.198 177.516 176.300 0.031 0.000 1.043 33 R CA 1.234 57.352 56.100 0.030 0.000 1.083 33 R CB -0.789 29.515 30.300 0.008 0.000 0.974 33 R HN 0.852 nan 8.270 nan 0.000 0.436 34 G N 1.998 110.798 108.800 -0.001 0.000 2.162 34 G HA2 -0.328 3.646 3.960 0.023 0.000 0.260 34 G HA3 -0.328 3.646 3.960 0.023 0.000 0.260 34 G C -0.145 174.741 174.900 -0.024 0.000 0.976 34 G CA 0.715 45.801 45.100 -0.024 0.000 0.655 34 G HN 0.883 nan 8.290 nan 0.000 0.533 35 H N 1.041 120.054 119.070 -0.095 0.000 2.742 35 H HA 0.538 5.107 4.556 0.023 0.000 0.302 35 H C 0.412 175.590 175.328 -0.249 0.000 1.069 35 H CA 0.598 56.570 56.048 -0.127 0.000 1.446 35 H CB 0.655 30.375 29.762 -0.071 0.000 1.462 35 H HN 0.027 nan 8.280 nan 0.000 0.499 36 T N 6.594 120.815 114.554 -0.555 0.000 2.775 36 T HA 0.038 4.402 4.350 0.023 0.000 0.287 36 T C 1.455 175.824 174.700 -0.552 0.000 0.909 36 T CA -0.320 61.499 62.100 -0.467 0.000 1.081 36 T CB 0.218 68.888 68.868 -0.330 0.000 0.891 36 T HN 0.512 nan 8.240 nan 0.000 0.544 37 V N 4.032 123.624 119.914 -0.536 0.000 2.358 37 V HA 0.040 4.174 4.120 0.023 0.000 0.246 37 V C 0.485 176.412 176.094 -0.278 0.000 1.047 37 V CA 1.442 63.400 62.300 -0.570 0.000 1.035 37 V CB -0.600 30.666 31.823 -0.929 0.000 0.658 37 V HN 0.895 nan 8.190 nan 0.000 0.452 38 F N -2.375 117.486 119.950 -0.147 0.000 2.693 38 F HA 0.856 5.394 4.527 0.019 0.000 0.309 38 F C -0.587 175.168 175.800 -0.075 0.000 1.129 38 F CA -1.523 56.438 58.000 -0.065 0.000 0.948 38 F CB 0.798 39.808 39.000 0.016 0.000 1.315 38 F HN -0.136 nan 8.300 nan 0.000 0.447 39 A N 0.481 123.448 122.820 0.245 0.000 2.311 39 A HA 0.591 4.925 4.320 0.023 0.000 0.334 39 A C -0.453 177.232 177.584 0.169 0.000 1.139 39 A CA -0.794 51.324 52.037 0.135 0.000 0.830 39 A CB 0.919 19.945 19.000 0.043 0.000 1.234 39 A HN 0.927 nan 8.150 nan 0.000 0.483 40 E N -0.201 120.063 120.200 0.106 0.000 2.452 40 E HA 0.314 4.678 4.350 0.023 0.000 0.261 40 E C 1.263 177.885 176.600 0.038 0.000 0.987 40 E CA 1.387 57.830 56.400 0.071 0.000 0.926 40 E CB 0.119 29.844 29.700 0.041 0.000 0.934 40 E HN 1.482 nan 8.360 nan 0.000 0.452 41 G N 3.438 112.248 108.800 0.017 0.000 2.199 41 G HA2 -0.296 3.678 3.960 0.023 0.000 0.254 41 G HA3 -0.296 3.678 3.960 0.023 0.000 0.254 41 G C -0.021 174.874 174.900 -0.008 0.000 0.982 41 G CA 0.325 45.425 45.100 0.000 0.000 0.632 41 G HN 0.606 nan 8.290 nan 0.000 0.529 42 E N 1.637 121.834 120.200 -0.005 0.000 2.366 42 E HA 0.356 4.720 4.350 0.023 0.000 0.266 42 E C -2.243 174.326 176.600 -0.051 0.000 1.051 42 E CA -1.791 54.602 56.400 -0.012 0.000 0.884 42 E CB 0.606 30.318 29.700 0.019 0.000 1.006 42 E HN 0.109 nan 8.360 nan 0.000 0.417 43 P HA -0.060 nan 4.420 nan 0.000 0.263 43 P C -0.492 176.747 177.300 -0.103 0.000 1.175 43 P CA 0.355 63.419 63.100 -0.059 0.000 0.761 43 P CB 0.406 32.086 31.700 -0.033 0.000 0.794 44 G N 0.828 109.545 108.800 -0.138 0.000 2.744 44 G HA2 0.482 4.456 3.960 0.023 0.000 0.309 44 G HA3 0.482 4.456 3.960 0.023 0.000 0.309 44 G C 0.192 174.993 174.900 -0.164 0.000 1.328 44 G CA -0.216 44.757 45.100 -0.213 0.000 1.034 44 G HN 0.430 nan 8.290 nan 0.000 0.518 45 D N 1.585 121.906 120.400 -0.131 0.000 2.402 45 D HA 0.439 5.093 4.640 0.023 0.000 0.216 45 D C 0.779 176.990 176.300 -0.148 0.000 1.128 45 D CA -0.236 53.696 54.000 -0.113 0.000 0.833 45 D CB 0.538 41.296 40.800 -0.069 0.000 0.971 45 D HN 0.521 nan 8.370 nan 0.000 0.503 46 R N -0.409 119.976 120.500 -0.190 0.000 2.535 46 R HA 0.563 4.918 4.340 0.023 0.000 0.274 46 R C -1.917 174.182 176.300 -0.335 0.000 1.090 46 R CA -0.526 55.405 56.100 -0.281 0.000 0.930 46 R CB 1.840 31.971 30.300 -0.282 0.000 1.223 46 R HN 0.243 nan 8.270 nan 0.000 0.441 47 L N 3.946 124.906 121.223 -0.438 0.000 2.325 47 L HA 0.624 4.978 4.340 0.023 0.000 0.278 47 L C -1.601 174.924 176.870 -0.575 0.000 1.023 47 L CA -0.625 53.984 54.840 -0.385 0.000 0.811 47 L CB 1.066 42.918 42.059 -0.345 0.000 1.249 47 L HN 0.658 nan 8.230 nan 0.000 0.431 48 Y N 4.188 124.212 120.300 -0.460 0.000 2.485 48 Y HA 0.611 5.176 4.550 0.026 0.000 0.345 48 Y C -0.262 175.398 175.900 -0.399 0.000 0.998 48 Y CA -0.678 57.123 58.100 -0.498 0.000 1.059 48 Y CB 2.010 39.942 38.460 -0.880 0.000 1.234 48 Y HN 0.347 nan 8.280 nan 0.000 0.461 49 I N 3.886 124.427 120.570 -0.048 0.000 2.466 49 I HA 0.394 4.578 4.170 0.023 0.000 0.289 49 I C -0.777 175.409 176.117 0.116 0.000 1.026 49 I CA -0.703 60.610 61.300 0.023 0.000 1.078 49 I CB 1.780 39.763 38.000 -0.028 0.000 1.249 49 I HN 0.428 nan 8.210 nan 0.000 0.429 50 I N 5.991 126.676 120.570 0.192 0.000 2.441 50 I HA 0.117 4.301 4.170 0.023 0.000 0.287 50 I C 0.881 177.070 176.117 0.120 0.000 1.049 50 I CA -0.099 61.327 61.300 0.210 0.000 1.381 50 I CB 1.184 39.330 38.000 0.243 0.000 1.409 50 I HN 0.573 nan 8.210 nan 0.000 0.523 51 I N 3.319 123.949 120.570 0.099 0.000 2.729 51 I HA 0.031 4.215 4.170 0.023 0.000 0.256 51 I C 0.924 177.093 176.117 0.086 0.000 1.115 51 I CA 1.029 62.351 61.300 0.037 0.000 1.446 51 I CB -0.319 37.696 38.000 0.026 0.000 1.176 51 I HN 0.641 nan 8.210 nan 0.000 0.446 52 S N -0.379 115.395 115.700 0.124 0.000 2.546 52 S HA 0.777 5.261 4.470 0.023 0.000 0.274 52 S C -0.172 174.492 174.600 0.106 0.000 1.121 52 S CA -0.060 58.221 58.200 0.135 0.000 0.887 52 S CB 2.631 65.918 63.200 0.145 0.000 1.094 52 S HN 0.693 nan 8.310 nan 0.000 0.474 53 G N 1.409 110.257 108.800 0.080 0.000 2.566 53 G HA2 0.105 4.079 3.960 0.023 0.000 0.599 53 G HA3 0.105 4.079 3.960 0.023 0.000 0.599 53 G C -1.688 173.222 174.900 0.016 0.000 1.292 53 G CA -0.964 44.157 45.100 0.036 0.000 0.922 53 G HN 0.838 nan 8.290 nan 0.000 0.514 54 K N -0.900 119.473 120.400 -0.045 0.000 2.371 54 K HA 0.698 5.032 4.320 0.023 0.000 0.251 54 K C -0.884 175.650 176.600 -0.110 0.000 0.934 54 K CA -0.886 55.350 56.287 -0.085 0.000 0.798 54 K CB 2.944 35.319 32.500 -0.207 0.000 1.204 54 K HN 0.474 nan 8.250 nan 0.000 0.427 55 V N 3.056 122.879 119.914 -0.151 0.000 2.540 55 V HA 0.287 4.421 4.120 0.023 0.000 0.302 55 V C -0.570 175.371 176.094 -0.256 0.000 1.035 55 V CA -0.948 61.174 62.300 -0.296 0.000 0.873 55 V CB 1.767 33.228 31.823 -0.602 0.000 0.992 55 V HN 0.740 nan 8.190 nan 0.000 0.428 56 K N 4.511 124.763 120.400 -0.246 0.000 2.143 56 K HA 0.773 5.107 4.320 0.023 0.000 0.272 56 K C -1.208 175.252 176.600 -0.233 0.000 1.001 56 K CA -0.541 55.636 56.287 -0.183 0.000 0.915 56 K CB 1.818 34.238 32.500 -0.133 0.000 1.047 56 K HN 0.471 nan 8.250 nan 0.000 0.458 57 I N 1.848 122.322 120.570 -0.160 0.000 2.378 57 I HA 0.425 4.609 4.170 0.023 0.000 0.291 57 I C -0.045 176.028 176.117 -0.074 0.000 0.992 57 I CA -0.225 60.995 61.300 -0.133 0.000 1.154 57 I CB 2.069 40.019 38.000 -0.084 0.000 1.315 57 I HN 0.936 nan 8.210 nan 0.000 0.448 58 G N 4.441 113.202 108.800 -0.066 0.000 2.694 58 G HA2 0.604 4.578 3.960 0.023 0.000 0.290 58 G HA3 0.604 4.578 3.960 0.023 0.000 0.290 58 G C -0.426 174.461 174.900 -0.022 0.000 1.386 58 G CA -0.399 44.674 45.100 -0.044 0.000 0.872 58 G HN 0.547 nan 8.290 nan 0.000 0.475 59 R N -1.001 119.489 120.500 -0.016 0.000 3.372 59 R HA 0.651 5.005 4.340 0.023 0.000 0.150 59 R C 0.940 177.235 176.300 -0.008 0.000 0.739 59 R CA 1.237 57.334 56.100 -0.004 0.000 1.041 59 R CB 0.661 30.961 30.300 0.000 0.000 1.530 59 R HN 1.098 nan 8.270 nan 0.000 0.534 68 L N 1.970 123.179 121.223 -0.024 0.000 2.276 68 L HA 0.381 4.735 4.340 0.023 0.000 0.286 68 L C 1.649 178.510 176.870 -0.015 0.000 1.061 68 L CA -0.763 54.060 54.840 -0.027 0.000 0.807 68 L CB 1.227 43.266 42.059 -0.034 0.000 1.177 68 L HN 0.503 nan 8.230 nan 0.000 0.429 69 L N 1.286 122.503 121.223 -0.011 0.000 2.162 69 L HA 0.135 4.489 4.340 0.023 0.000 0.205 69 L C 0.882 177.757 176.870 0.008 0.000 1.086 69 L CA 0.891 55.732 54.840 0.002 0.000 0.778 69 L CB -0.033 42.032 42.059 0.010 0.000 0.928 69 L HN 0.664 nan 8.230 nan 0.000 0.446 70 T N -0.626 113.930 114.554 0.003 0.000 2.893 70 T HA 0.420 4.784 4.350 0.023 0.000 0.337 70 T C -1.752 172.958 174.700 0.017 0.000 1.587 70 T CA -0.539 61.573 62.100 0.019 0.000 1.066 70 T CB 1.499 70.384 68.868 0.028 0.000 1.414 70 T HN -0.185 nan 8.240 nan 0.000 0.488 71 I N 4.034 124.646 120.570 0.071 0.000 2.330 71 I HA 0.444 4.628 4.170 0.023 0.000 0.289 71 I C 0.322 176.564 176.117 0.208 0.000 1.001 71 I CA -0.561 60.809 61.300 0.117 0.000 1.193 71 I CB 1.020 39.140 38.000 0.200 0.000 1.345 71 I HN 0.708 nan 8.210 nan 0.000 0.461 72 M N 4.095 123.772 119.600 0.130 0.000 2.409 72 M HA 0.653 5.147 4.480 0.023 0.000 0.329 72 M C 0.598 177.073 176.300 0.292 0.000 1.180 72 M CA -0.182 55.225 55.300 0.179 0.000 1.053 72 M CB 2.349 34.994 32.600 0.074 0.000 1.586 72 M HN 0.749 nan 8.290 nan 0.000 0.461 73 G N 0.877 109.887 108.800 0.350 0.000 3.135 73 G HA2 0.641 4.615 3.960 0.023 0.000 0.278 73 G HA3 0.641 4.615 3.960 0.023 0.000 0.278 73 G C -3.102 171.945 174.900 0.244 0.000 1.302 73 G CA -1.276 44.056 45.100 0.386 0.000 0.880 73 G HN 0.303 nan 8.290 nan 0.000 0.574 74 P HA 0.054 nan 4.420 nan 0.000 0.260 74 P C 0.603 177.967 177.300 0.106 0.000 1.172 74 P CA 1.927 65.115 63.100 0.146 0.000 0.760 74 P CB 1.019 32.807 31.700 0.147 0.000 0.773 75 S N 0.906 116.653 115.700 0.078 0.000 2.596 75 S HA -0.169 4.315 4.470 0.023 0.000 0.260 75 S C 0.148 174.794 174.600 0.078 0.000 1.282 75 S CA 0.561 58.793 58.200 0.053 0.000 1.357 75 S CB -2.406 60.811 63.200 0.029 0.000 1.674 75 S HN 0.423 nan 8.310 nan 0.000 0.641 76 D N 2.084 122.555 120.400 0.118 0.000 2.350 76 D HA 0.469 5.123 4.640 0.023 0.000 0.249 76 D C 0.203 176.618 176.300 0.192 0.000 1.119 76 D CA 0.104 54.189 54.000 0.142 0.000 0.886 76 D CB 1.079 41.976 40.800 0.161 0.000 1.195 76 D HN 0.622 nan 8.370 nan 0.000 0.437 77 M N 3.498 123.194 119.600 0.160 0.000 2.233 77 M HA 0.417 4.911 4.480 0.023 0.000 0.355 77 M C -1.339 175.111 176.300 0.250 0.000 1.191 77 M CA -0.532 54.845 55.300 0.129 0.000 1.101 77 M CB 0.483 33.115 32.600 0.054 0.000 1.592 77 M HN 0.344 nan 8.290 nan 0.000 0.461 78 F N 1.722 121.750 119.950 0.129 0.000 2.629 78 F HA 0.860 5.405 4.527 0.031 0.000 0.316 78 F C 0.398 176.356 175.800 0.265 0.000 1.081 78 F CA -0.451 57.645 58.000 0.161 0.000 0.954 78 F CB 1.015 40.096 39.000 0.135 0.000 1.337 78 F HN 0.765 nan 8.300 nan 0.000 0.474 79 G N 0.560 109.576 108.800 0.361 0.000 2.176 79 G HA2 -0.314 3.660 3.960 0.023 0.000 0.253 79 G HA3 -0.314 3.660 3.960 0.023 0.000 0.253 79 G C 0.908 175.707 174.900 -0.168 0.000 0.979 79 G CA 0.461 45.636 45.100 0.126 0.000 0.641 79 G HN 1.100 nan 8.290 nan 0.000 0.530 80 E N 1.069 121.133 120.200 -0.227 0.000 2.208 80 E HA -0.011 4.353 4.350 0.023 0.000 0.193 80 E C 2.496 178.666 176.600 -0.716 0.000 0.988 80 E CA 1.126 57.153 56.400 -0.623 0.000 0.828 80 E CB -0.562 28.748 29.700 -0.651 0.000 0.763 80 E HN 0.577 nan 8.360 nan 0.000 0.478 81 L N 1.812 122.858 121.223 -0.296 0.000 2.093 81 L HA -0.124 4.230 4.340 0.023 0.000 0.208 81 L C 2.707 179.494 176.870 -0.139 0.000 1.085 81 L CA 1.661 56.420 54.840 -0.135 0.000 0.755 81 L CB -0.588 41.465 42.059 -0.011 0.000 0.904 81 L HN 0.180 nan 8.230 nan 0.000 0.435 82 S N -0.692 114.899 115.700 -0.181 0.000 2.522 82 S HA -0.037 4.447 4.470 0.023 0.000 0.227 82 S C 1.718 176.215 174.600 -0.172 0.000 0.986 82 S CA 0.411 58.518 58.200 -0.155 0.000 0.929 82 S CB -0.275 62.820 63.200 -0.174 0.000 0.769 82 S HN 0.189 nan 8.310 nan 0.000 0.529 83 I N 0.950 121.349 120.570 -0.285 0.000 2.333 83 I HA 0.092 4.276 4.170 0.023 0.000 0.246 83 I C 1.669 177.735 176.117 -0.086 0.000 1.106 83 I CA 0.824 61.973 61.300 -0.253 0.000 1.411 83 I CB -0.584 37.184 38.000 -0.386 0.000 1.082 83 I HN 0.178 nan 8.210 nan 0.000 0.420 84 F N -0.153 119.774 119.950 -0.037 0.000 2.367 84 F HA 0.031 4.554 4.527 -0.006 0.000 0.298 84 F C 0.883 176.670 175.800 -0.021 0.000 1.094 84 F CA 0.274 58.259 58.000 -0.025 0.000 1.409 84 F CB -0.642 38.347 39.000 -0.018 0.000 1.064 84 F HN 0.038 nan 8.300 nan 0.000 0.528 85 D N -0.052 120.428 120.400 0.134 0.000 2.405 85 D HA 0.271 4.925 4.640 0.023 0.000 0.264 85 D C -2.895 173.413 176.300 0.014 0.000 1.240 85 D CA -2.375 51.667 54.000 0.071 0.000 0.893 85 D CB 0.848 41.692 40.800 0.073 0.000 1.198 85 D HN -0.197 nan 8.370 nan 0.000 0.514 86 P HA 0.353 nan 4.420 nan 0.000 0.261 86 P C 0.220 177.505 177.300 -0.025 0.000 1.165 86 P CA 0.522 63.608 63.100 -0.023 0.000 0.759 86 P CB 0.912 32.604 31.700 -0.013 0.000 0.772 87 G N 3.000 111.774 108.800 -0.043 0.000 2.327 87 G HA2 0.315 4.289 3.960 0.023 0.000 0.291 87 G HA3 0.315 4.289 3.960 0.023 0.000 0.291 87 G C -3.385 171.481 174.900 -0.058 0.000 1.290 87 G CA -0.846 44.231 45.100 -0.038 0.000 0.857 87 G HN 0.237 nan 8.290 nan 0.000 0.520 88 P HA 0.394 nan 4.420 nan 0.000 0.274 88 P C -0.272 176.983 177.300 -0.075 0.000 1.231 88 P CA -0.539 62.527 63.100 -0.058 0.000 0.790 88 P CB 0.415 32.096 31.700 -0.032 0.000 0.951 89 R N 1.110 121.544 120.500 -0.109 0.000 2.494 89 R HA -0.009 4.345 4.340 0.023 0.000 0.291 89 R C 1.433 177.717 176.300 -0.027 0.000 0.953 89 R CA 0.539 56.565 56.100 -0.123 0.000 1.098 89 R CB -0.864 29.352 30.300 -0.139 0.000 0.911 89 R HN 0.494 nan 8.270 nan 0.000 0.407 90 T N 0.603 115.154 114.554 -0.005 0.000 3.023 90 T HA 0.020 4.384 4.350 0.023 0.000 0.266 90 T C 0.020 174.752 174.700 0.053 0.000 1.093 90 T CA 1.003 63.117 62.100 0.023 0.000 1.129 90 T CB 0.293 69.176 68.868 0.026 0.000 0.899 90 T HN 0.610 nan 8.240 nan 0.000 0.491 91 S N -0.742 115.020 115.700 0.104 0.000 2.625 91 S HA 0.709 5.193 4.470 0.023 0.000 0.271 91 S C -0.532 174.186 174.600 0.196 0.000 1.161 91 S CA -0.723 57.544 58.200 0.112 0.000 0.820 91 S CB 1.431 64.686 63.200 0.090 0.000 1.137 91 S HN 0.437 nan 8.310 nan 0.000 0.470 92 S N 0.093 115.849 115.700 0.094 0.000 2.632 92 S HA 0.793 5.277 4.470 0.023 0.000 0.271 92 S C -0.088 174.425 174.600 -0.146 0.000 1.260 92 S CA -0.403 57.819 58.200 0.038 0.000 1.010 92 S CB 0.429 63.605 63.200 -0.040 0.000 0.965 92 S HN 1.251 nan 8.310 nan 0.000 0.534 93 A N 2.175 124.709 122.820 -0.476 0.000 2.340 93 A HA 0.710 5.044 4.320 0.023 0.000 0.297 93 A C -0.153 177.049 177.584 -0.636 0.000 1.195 93 A CA -0.498 51.099 52.037 -0.733 0.000 0.769 93 A CB 0.479 18.692 19.000 -1.311 0.000 1.163 93 A HN 0.655 nan 8.150 nan 0.000 0.472 94 T N 1.874 116.152 114.554 -0.458 0.000 2.841 94 T HA 0.589 4.953 4.350 0.023 0.000 0.283 94 T C 0.320 174.835 174.700 -0.309 0.000 1.000 94 T CA -0.299 61.593 62.100 -0.346 0.000 0.977 94 T CB 1.444 70.170 68.868 -0.237 0.000 0.979 94 T HN 0.838 nan 8.240 nan 0.000 0.446 95 T N 0.264 114.674 114.554 -0.239 0.000 2.794 95 T HA 0.383 4.747 4.350 0.023 0.000 0.296 95 T C 1.277 175.912 174.700 -0.110 0.000 0.949 95 T CA -0.754 61.249 62.100 -0.161 0.000 1.101 95 T CB -0.138 68.687 68.868 -0.071 0.000 0.905 95 T HN 0.664 nan 8.240 nan 0.000 0.516 96 I N 0.301 120.806 120.570 -0.107 0.000 3.956 96 I HA 0.270 4.454 4.170 0.023 0.000 0.333 96 I C 0.581 176.658 176.117 -0.066 0.000 1.302 96 I CA -0.611 60.639 61.300 -0.083 0.000 1.122 96 I CB -0.142 37.804 38.000 -0.090 0.000 1.013 96 I HN 0.748 nan 8.210 nan 0.000 0.405 97 T N -2.320 112.199 114.554 -0.059 0.000 2.838 97 T HA 0.415 4.779 4.350 0.023 0.000 0.292 97 T C -0.322 174.375 174.700 -0.005 0.000 1.113 97 T CA -0.800 61.278 62.100 -0.037 0.000 1.008 97 T CB 1.848 70.684 68.868 -0.052 0.000 1.259 97 T HN 0.106 nan 8.240 nan 0.000 0.520 98 E N 0.227 120.432 120.200 0.008 0.000 2.413 98 E HA 0.423 4.787 4.350 0.023 0.000 0.263 98 E C -0.795 175.834 176.600 0.049 0.000 1.015 98 E CA -0.189 56.231 56.400 0.033 0.000 0.916 98 E CB 1.164 30.878 29.700 0.022 0.000 0.947 98 E HN 0.393 nan 8.360 nan 0.000 0.440 99 V N 3.317 123.286 119.914 0.092 0.000 2.686 99 V HA 0.307 4.441 4.120 0.023 0.000 0.306 99 V C -0.161 176.003 176.094 0.118 0.000 1.065 99 V CA -0.756 61.621 62.300 0.129 0.000 0.894 99 V CB 2.087 34.028 31.823 0.197 0.000 1.004 99 V HN 0.556 nan 8.190 nan 0.000 0.424 100 R N 2.942 123.498 120.500 0.094 0.000 2.393 100 R HA 0.848 5.202 4.340 0.023 0.000 0.310 100 R C -0.567 175.798 176.300 0.108 0.000 0.968 100 R CA -0.080 56.052 56.100 0.052 0.000 0.867 100 R CB 1.608 31.933 30.300 0.041 0.000 1.124 100 R HN 0.914 nan 8.270 nan 0.000 0.450 101 A N 3.236 126.114 122.820 0.097 0.000 2.515 101 A HA 0.637 4.971 4.320 0.023 0.000 0.296 101 A C -1.500 176.143 177.584 0.097 0.000 1.094 101 A CA -0.659 51.482 52.037 0.173 0.000 0.718 101 A CB 2.098 21.327 19.000 0.381 0.000 1.307 101 A HN 0.492 nan 8.150 nan 0.000 0.408 102 V N 1.021 120.982 119.914 0.078 0.000 2.769 102 V HA 0.820 4.954 4.120 0.023 0.000 0.312 102 V C 0.124 176.185 176.094 -0.055 0.000 1.058 102 V CA 0.400 62.700 62.300 0.000 0.000 0.952 102 V CB 2.064 33.870 31.823 -0.029 0.000 1.019 102 V HN 1.484 nan 8.190 nan 0.000 0.445 103 S N 5.076 120.678 115.700 -0.164 0.000 2.579 103 S HA 0.897 5.381 4.470 0.023 0.000 0.272 103 S C -0.957 173.433 174.600 -0.350 0.000 1.141 103 S CA -0.796 57.171 58.200 -0.388 0.000 0.843 103 S CB 2.104 64.885 63.200 -0.698 0.000 1.122 103 S HN 1.103 nan 8.310 nan 0.000 0.468 104 M N 0.736 120.092 119.600 -0.408 0.000 2.471 104 M HA 0.609 5.103 4.480 0.023 0.000 0.284 104 M C -2.130 174.001 176.300 -0.283 0.000 1.203 104 M CA -0.631 54.484 55.300 -0.308 0.000 0.915 104 M CB 1.998 34.396 32.600 -0.337 0.000 1.734 104 M HN 0.707 nan 8.290 nan 0.000 0.485 105 D N 1.425 121.709 120.400 -0.192 0.000 2.466 105 D HA 0.318 4.972 4.640 0.023 0.000 0.262 105 D C 0.913 177.143 176.300 -0.118 0.000 1.177 105 D CA -0.593 53.315 54.000 -0.154 0.000 1.035 105 D CB 0.902 41.640 40.800 -0.104 0.000 1.105 105 D HN 0.617 nan 8.370 nan 0.000 0.551 106 R N -0.144 120.300 120.500 -0.093 0.000 2.105 106 R HA -0.145 4.209 4.340 0.023 0.000 0.239 106 R C 1.194 177.482 176.300 -0.021 0.000 1.135 106 R CA 2.043 58.110 56.100 -0.056 0.000 0.967 106 R CB -1.461 28.813 30.300 -0.043 0.000 0.861 106 R HN 0.611 nan 8.270 nan 0.000 0.442 107 D N 0.035 120.424 120.400 -0.018 0.000 2.097 107 D HA -0.010 4.644 4.640 0.023 0.000 0.195 107 D C 2.023 178.338 176.300 0.025 0.000 0.989 107 D CA 1.898 55.902 54.000 0.006 0.000 0.827 107 D CB -0.733 40.069 40.800 0.003 0.000 0.966 107 D HN 0.502 nan 8.370 nan 0.000 0.456 108 A N 0.659 123.485 122.820 0.009 0.000 1.877 108 A HA -0.135 4.199 4.320 0.023 0.000 0.216 108 A C 2.151 179.782 177.584 0.078 0.000 1.186 108 A CA 1.063 53.125 52.037 0.042 0.000 0.620 108 A CB -0.766 18.224 19.000 -0.017 0.000 0.822 108 A HN 0.239 nan 8.150 nan 0.000 0.443 109 L N -0.094 121.128 121.223 -0.002 0.000 2.046 109 L HA -0.107 4.247 4.340 0.023 0.000 0.208 109 L C 2.422 179.366 176.870 0.122 0.000 1.077 109 L CA 1.877 56.728 54.840 0.018 0.000 0.747 109 L CB -0.547 41.491 42.059 -0.036 0.000 0.896 109 L HN 0.345 nan 8.230 nan 0.000 0.432 110 R N -1.381 119.172 120.500 0.088 0.000 2.115 110 R HA -0.070 4.284 4.340 0.023 0.000 0.230 110 R C 2.248 178.609 176.300 0.100 0.000 1.111 110 R CA 1.303 57.455 56.100 0.086 0.000 0.976 110 R CB -0.344 29.990 30.300 0.057 0.000 0.870 110 R HN 0.346 nan 8.270 nan 0.000 0.445 111 S N -0.205 115.567 115.700 0.119 0.000 2.414 111 S HA -0.084 4.400 4.470 0.023 0.000 0.227 111 S C 1.240 175.932 174.600 0.153 0.000 1.022 111 S CA 0.310 58.577 58.200 0.112 0.000 0.958 111 S CB -0.106 63.156 63.200 0.103 0.000 0.797 111 S HN 0.459 nan 8.310 nan 0.000 0.493 112 W N 2.062 123.357 121.300 -0.009 0.000 2.335 112 W HA -0.098 4.449 4.660 -0.188 0.000 0.311 112 W C 1.691 178.198 176.519 -0.020 0.000 1.213 112 W CA 1.138 58.473 57.345 -0.018 0.000 1.274 112 W CB -0.443 28.993 29.460 -0.039 0.000 1.148 112 W HN 0.268 nan 8.180 nan 0.000 0.498 113 I N 0.596 121.302 120.570 0.226 0.000 2.315 113 I HA -0.275 3.909 4.170 0.023 0.000 0.248 113 I C 2.636 178.783 176.117 0.051 0.000 1.117 113 I CA 1.315 62.685 61.300 0.117 0.000 1.404 113 I CB -0.900 37.159 38.000 0.098 0.000 1.071 113 I HN -0.133 nan 8.210 nan 0.000 0.419 114 A N 0.454 123.302 122.820 0.048 0.000 1.902 114 A HA -0.301 4.033 4.320 0.023 0.000 0.217 114 A C 1.997 179.580 177.584 -0.003 0.000 1.181 114 A CA 2.360 54.409 52.037 0.020 0.000 0.623 114 A CB -0.677 18.337 19.000 0.023 0.000 0.818 114 A HN 0.452 nan 8.150 nan 0.000 0.443 115 D N -1.070 119.318 120.400 -0.020 0.000 2.117 115 D HA -0.063 4.591 4.640 0.023 0.000 0.198 115 D C 0.890 177.147 176.300 -0.071 0.000 0.982 115 D CA 0.878 54.840 54.000 -0.064 0.000 0.828 115 D CB 0.053 40.775 40.800 -0.130 0.000 0.967 115 D HN 0.324 nan 8.370 nan 0.000 0.464 116 R N -0.649 119.811 120.500 -0.066 0.000 2.576 116 R HA 0.204 4.558 4.340 0.023 0.000 0.283 116 R C -2.155 174.143 176.300 -0.004 0.000 1.493 116 R CA -1.334 54.740 56.100 -0.042 0.000 1.170 116 R CB 1.895 32.153 30.300 -0.069 0.000 1.189 116 R HN 0.042 nan 8.270 nan 0.000 0.542 117 P HA -0.167 nan 4.420 nan 0.000 0.218 117 P C 0.523 177.827 177.300 0.007 0.000 1.146 117 P CA 1.159 64.263 63.100 0.006 0.000 0.813 117 P CB 0.482 32.183 31.700 0.000 0.000 0.778 118 E N -0.382 119.823 120.200 0.010 0.000 2.130 118 E HA -0.180 4.184 4.350 0.023 0.000 0.196 118 E C 1.912 178.523 176.600 0.018 0.000 0.998 118 E CA 0.952 57.360 56.400 0.015 0.000 0.806 118 E CB -1.193 28.521 29.700 0.024 0.000 0.738 118 E HN 0.287 nan 8.360 nan 0.000 0.459 119 I N 0.630 121.218 120.570 0.029 0.000 2.248 119 I HA -0.354 3.830 4.170 0.023 0.000 0.248 119 I C 2.052 178.178 176.117 0.016 0.000 1.107 119 I CA 1.237 62.562 61.300 0.041 0.000 1.373 119 I CB -0.276 37.788 38.000 0.107 0.000 1.055 119 I HN 0.032 nan 8.210 nan 0.000 0.418 120 S N 0.270 115.971 115.700 0.000 0.000 2.383 120 S HA -0.236 4.248 4.470 0.023 0.000 0.229 120 S C 1.808 176.372 174.600 -0.059 0.000 1.030 120 S CA 1.529 59.701 58.200 -0.047 0.000 1.002 120 S CB -0.404 62.765 63.200 -0.052 0.000 0.829 120 S HN 0.547 nan 8.310 nan 0.000 0.467 121 E N 0.813 120.995 120.200 -0.030 0.000 2.106 121 E HA -0.137 4.227 4.350 0.023 0.000 0.192 121 E C 2.286 178.875 176.600 -0.018 0.000 0.984 121 E CA 0.818 57.203 56.400 -0.025 0.000 0.806 121 E CB -0.109 29.586 29.700 -0.009 0.000 0.750 121 E HN 0.399 nan 8.360 nan 0.000 0.458 122 Q N 0.568 120.366 119.800 -0.004 0.000 2.079 122 Q HA -0.070 4.284 4.340 0.023 0.000 0.200 122 Q C 2.434 178.436 176.000 0.003 0.000 0.974 122 Q CA 0.922 56.730 55.803 0.008 0.000 0.840 122 Q CB -0.255 28.496 28.738 0.022 0.000 0.898 122 Q HN 0.376 nan 8.270 nan 0.000 0.430 123 L N 0.118 121.333 121.223 -0.013 0.000 2.046 123 L HA -0.188 4.166 4.340 0.023 0.000 0.208 123 L C 2.472 179.297 176.870 -0.075 0.000 1.077 123 L CA 0.904 55.731 54.840 -0.022 0.000 0.747 123 L CB -0.645 41.368 42.059 -0.076 0.000 0.896 123 L HN 0.166 nan 8.230 nan 0.000 0.432 124 L N -0.294 120.861 121.223 -0.114 0.000 2.042 124 L HA -0.248 4.106 4.340 0.023 0.000 0.210 124 L C 2.909 179.757 176.870 -0.036 0.000 1.076 124 L CA 1.369 56.151 54.840 -0.097 0.000 0.749 124 L CB -0.471 41.535 42.059 -0.088 0.000 0.893 124 L HN 0.275 nan 8.230 nan 0.000 0.432 125 R N -0.124 120.365 120.500 -0.018 0.000 2.073 125 R HA -0.159 4.195 4.340 0.023 0.000 0.234 125 R C 2.155 178.464 176.300 0.016 0.000 1.134 125 R CA 1.835 57.936 56.100 0.002 0.000 0.952 125 R CB -0.300 30.004 30.300 0.007 0.000 0.850 125 R HN 0.150 nan 8.270 nan 0.000 0.433 126 V N 1.407 121.338 119.914 0.029 0.000 2.343 126 V HA -0.239 3.895 4.120 0.023 0.000 0.247 126 V C 2.454 178.584 176.094 0.061 0.000 1.051 126 V CA 1.658 63.988 62.300 0.050 0.000 1.036 126 V CB -0.447 31.419 31.823 0.072 0.000 0.654 126 V HN 0.367 nan 8.190 nan 0.000 0.451 127 L N -0.165 121.096 121.223 0.063 0.000 2.017 127 L HA -0.167 4.187 4.340 0.023 0.000 0.208 127 L C 2.743 179.640 176.870 0.045 0.000 1.073 127 L CA 1.657 56.541 54.840 0.073 0.000 0.745 127 L CB -0.685 41.411 42.059 0.062 0.000 0.894 127 L HN 0.381 nan 8.230 nan 0.000 0.432 128 A N -0.017 122.817 122.820 0.023 0.000 1.883 128 A HA -0.260 4.074 4.320 0.023 0.000 0.217 128 A C 2.304 179.901 177.584 0.022 0.000 1.186 128 A CA 1.764 53.811 52.037 0.017 0.000 0.624 128 A CB -0.565 18.438 19.000 0.006 0.000 0.822 128 A HN 0.356 nan 8.150 nan 0.000 0.444 129 R N -0.936 119.579 120.500 0.024 0.000 2.081 129 R HA -0.102 4.252 4.340 0.023 0.000 0.235 129 R C 2.477 178.793 176.300 0.028 0.000 1.131 129 R CA 1.548 57.662 56.100 0.023 0.000 0.960 129 R CB -0.304 30.009 30.300 0.022 0.000 0.856 129 R HN 0.506 nan 8.270 nan 0.000 0.436 130 R N 0.207 120.731 120.500 0.039 0.000 2.096 130 R HA -0.125 4.229 4.340 0.023 0.000 0.235 130 R C 2.203 178.526 176.300 0.038 0.000 1.127 130 R CA 0.934 57.060 56.100 0.044 0.000 0.968 130 R CB -0.343 29.995 30.300 0.063 0.000 0.861 130 R HN 0.092 nan 8.270 nan 0.000 0.440 131 L N 1.244 122.489 121.223 0.037 0.000 1.994 131 L HA -0.157 4.197 4.340 0.023 0.000 0.208 131 L C 2.252 179.138 176.870 0.025 0.000 1.071 131 L CA 1.700 56.559 54.840 0.031 0.000 0.745 131 L CB -0.476 41.600 42.059 0.028 0.000 0.892 131 L HN 0.030 nan 8.230 nan 0.000 0.431 132 R N -0.776 119.738 120.500 0.023 0.000 2.115 132 R HA -0.218 4.136 4.340 0.023 0.000 0.239 132 R C 2.314 178.627 176.300 0.022 0.000 1.133 132 R CA 2.071 58.184 56.100 0.021 0.000 0.935 132 R CB -0.524 29.787 30.300 0.018 0.000 0.853 132 R HN 0.408 nan 8.270 nan 0.000 0.433 133 R N -0.298 120.214 120.500 0.020 0.000 2.083 133 R HA -0.101 4.253 4.340 0.023 0.000 0.237 133 R C 2.383 178.695 176.300 0.020 0.000 1.137 133 R CA 2.005 58.116 56.100 0.019 0.000 0.951 133 R CB -0.585 29.724 30.300 0.016 0.000 0.851 133 R HN 0.292 nan 8.270 nan 0.000 0.434 134 T N 1.241 115.808 114.554 0.022 0.000 2.788 134 T HA -0.102 4.262 4.350 0.023 0.000 0.268 134 T C 1.493 176.202 174.700 0.016 0.000 1.044 134 T CA 1.293 63.405 62.100 0.019 0.000 1.139 134 T CB -0.298 68.583 68.868 0.022 0.000 0.867 134 T HN 0.234 nan 8.240 nan 0.000 0.454 135 N N 1.687 120.399 118.700 0.019 0.000 2.094 135 N HA -0.089 4.665 4.740 0.023 0.000 0.191 135 N C 1.797 177.322 175.510 0.026 0.000 1.023 135 N CA 1.038 54.100 53.050 0.021 0.000 0.857 135 N CB -0.540 37.964 38.487 0.027 0.000 1.013 135 N HN 0.335 nan 8.380 nan 0.000 0.426 136 N N 1.143 119.862 118.700 0.031 0.000 2.120 136 N HA -0.071 4.683 4.740 0.023 0.000 0.188 136 N C 1.227 176.756 175.510 0.031 0.000 1.024 136 N CA 0.731 53.805 53.050 0.039 0.000 0.852 136 N CB -0.606 37.901 38.487 0.034 0.000 1.003 136 N HN 0.289 nan 8.380 nan 0.000 0.424 137 N N 1.175 119.887 118.700 0.019 0.000 2.149 137 N HA -0.122 4.633 4.740 0.023 0.000 0.188 137 N C 1.855 177.361 175.510 -0.006 0.000 1.019 137 N CA 0.397 53.454 53.050 0.011 0.000 0.857 137 N CB -0.451 38.041 38.487 0.009 0.000 0.997 137 N HN 0.288 nan 8.380 nan 0.000 0.426 138 L N 0.473 121.687 121.223 -0.015 0.000 2.044 138 L HA -0.035 4.319 4.340 0.023 0.000 0.205 138 L C 2.095 178.907 176.870 -0.097 0.000 1.075 138 L CA 1.237 56.048 54.840 -0.048 0.000 0.747 138 L CB -0.363 41.672 42.059 -0.040 0.000 0.903 138 L HN 0.104 nan 8.230 nan 0.000 0.435 139 A N -0.328 122.455 122.820 -0.062 0.000 1.978 139 A HA -0.249 4.086 4.320 0.023 0.000 0.220 139 A C 1.806 179.360 177.584 -0.049 0.000 1.170 139 A CA 1.997 53.985 52.037 -0.082 0.000 0.636 139 A CB -0.687 18.397 19.000 0.140 0.000 0.810 139 A HN 0.536 nan 8.150 nan 0.000 0.448 140 D N 0.213 120.622 120.400 0.015 0.000 2.097 140 D HA -0.117 4.538 4.640 0.023 0.000 0.195 140 D C 1.880 178.171 176.300 -0.015 0.000 0.989 140 D CA 1.066 55.089 54.000 0.037 0.000 0.827 140 D CB -0.473 40.352 40.800 0.042 0.000 0.966 140 D HN 0.455 nan 8.370 nan 0.000 0.456 141 L N 0.384 121.575 121.223 -0.052 0.000 2.129 141 L HA -0.205 4.149 4.340 0.023 0.000 0.212 141 L C 2.818 179.618 176.870 -0.117 0.000 1.087 141 L CA 1.197 55.997 54.840 -0.065 0.000 0.757 141 L CB -0.645 41.376 42.059 -0.064 0.000 0.896 141 L HN 0.099 nan 8.230 nan 0.000 0.434 142 I N -2.460 117.961 120.570 -0.248 0.000 2.429 142 I HA -0.084 4.100 4.170 0.023 0.000 0.247 142 I C 2.096 178.036 176.117 -0.296 0.000 1.099 142 I CA 1.472 62.523 61.300 -0.415 0.000 1.422 142 I CB -0.914 36.582 38.000 -0.840 0.000 1.112 142 I HN 0.123 nan 8.210 nan 0.000 0.430 143 F N 0.052 120.011 119.950 0.015 0.000 2.721 143 F HA 0.243 4.783 4.527 0.023 0.000 0.301 143 F C 0.745 176.557 175.800 0.021 0.000 1.096 143 F CA 0.155 58.164 58.000 0.016 0.000 1.308 143 F CB 0.608 39.616 39.000 0.014 0.000 1.086 143 F HN 0.070 nan 8.300 nan 0.000 0.587 144 T N 0.840 115.493 114.554 0.166 0.000 2.841 144 T HA 0.209 4.573 4.350 0.023 0.000 0.283 144 T C -0.610 174.142 174.700 0.086 0.000 1.000 144 T CA -0.871 61.303 62.100 0.122 0.000 0.977 144 T CB 1.527 70.461 68.868 0.110 0.000 0.979 144 T HN 0.024 nan 8.240 nan 0.000 0.446 145 D N 1.761 122.212 120.400 0.084 0.000 2.369 145 D HA 0.075 4.729 4.640 0.023 0.000 0.241 145 D C 1.432 177.774 176.300 0.070 0.000 1.271 145 D CA -0.562 53.478 54.000 0.068 0.000 0.942 145 D CB 0.247 41.087 40.800 0.066 0.000 1.129 145 D HN 0.154 nan 8.370 nan 0.000 0.476 146 V N 0.706 120.651 119.914 0.051 0.000 2.261 146 V HA -0.138 3.996 4.120 0.023 0.000 0.246 146 V C -0.781 175.361 176.094 0.080 0.000 1.047 146 V CA 2.131 64.459 62.300 0.046 0.000 1.015 146 V CB -1.516 30.317 31.823 0.017 0.000 0.642 146 V HN 0.619 nan 8.190 nan 0.000 0.446 147 P HA -0.082 nan 4.420 nan 0.000 0.218 147 P C 1.674 179.177 177.300 0.338 0.000 1.149 147 P CA 1.696 64.899 63.100 0.171 0.000 0.817 147 P CB -0.322 31.429 31.700 0.085 0.000 0.785 148 G N 0.427 109.361 108.800 0.224 0.000 2.418 148 G HA2 -0.245 3.729 3.960 0.023 0.000 0.217 148 G HA3 -0.245 3.729 3.960 0.023 0.000 0.217 148 G C 1.642 176.630 174.900 0.147 0.000 1.158 148 G CA 0.451 45.661 45.100 0.183 0.000 0.771 148 G HN 0.234 nan 8.290 nan 0.000 0.545 149 R N -0.101 120.473 120.500 0.124 0.000 2.092 149 R HA 0.013 4.367 4.340 0.023 0.000 0.231 149 R C 2.634 179.001 176.300 0.113 0.000 1.119 149 R CA 0.993 57.150 56.100 0.095 0.000 0.970 149 R CB -0.534 29.805 30.300 0.066 0.000 0.864 149 R HN 0.324 nan 8.270 nan 0.000 0.440 150 V N 1.405 121.417 119.914 0.163 0.000 2.295 150 V HA -0.252 3.882 4.120 0.023 0.000 0.246 150 V C 2.568 178.799 176.094 0.228 0.000 1.049 150 V CA 2.033 64.457 62.300 0.207 0.000 1.024 150 V CB -0.861 31.130 31.823 0.280 0.000 0.648 150 V HN 0.370 nan 8.190 nan 0.000 0.447 151 A N -0.140 122.832 122.820 0.253 0.000 1.940 151 A HA -0.291 4.043 4.320 0.023 0.000 0.219 151 A C 2.245 179.841 177.584 0.020 0.000 1.176 151 A CA 2.407 54.465 52.037 0.036 0.000 0.631 151 A CB -0.496 18.464 19.000 -0.066 0.000 0.814 151 A HN 0.493 nan 8.150 nan 0.000 0.446 152 K N -0.800 119.632 120.400 0.052 0.000 2.025 152 K HA -0.157 4.177 4.320 0.023 0.000 0.207 152 K C 2.281 178.902 176.600 0.036 0.000 1.049 152 K CA 1.710 58.017 56.287 0.034 0.000 0.933 152 K CB -0.268 32.259 32.500 0.044 0.000 0.714 152 K HN 0.358 nan 8.250 nan 0.000 0.438 153 Q N 0.562 120.394 119.800 0.053 0.000 2.084 153 Q HA -0.054 4.300 4.340 0.023 0.000 0.202 153 Q C 1.883 177.919 176.000 0.061 0.000 0.978 153 Q CA 1.616 57.450 55.803 0.051 0.000 0.844 153 Q CB -0.273 28.494 28.738 0.048 0.000 0.898 153 Q HN 0.398 nan 8.270 nan 0.000 0.426 154 L N -0.607 120.659 121.223 0.070 0.000 2.083 154 L HA -0.183 4.172 4.340 0.023 0.000 0.209 154 L C 2.172 179.080 176.870 0.064 0.000 1.083 154 L CA 0.983 55.874 54.840 0.085 0.000 0.752 154 L CB -0.359 41.752 42.059 0.086 0.000 0.899 154 L HN 0.264 nan 8.230 nan 0.000 0.433 155 L N -1.302 119.937 121.223 0.027 0.000 2.270 155 L HA -0.111 4.244 4.340 0.023 0.000 0.210 155 L C 2.570 179.445 176.870 0.009 0.000 1.104 155 L CA 0.562 55.406 54.840 0.007 0.000 0.804 155 L CB -0.243 41.802 42.059 -0.023 0.000 0.937 155 L HN 0.294 nan 8.230 nan 0.000 0.450 156 Q N 0.055 119.865 119.800 0.016 0.000 2.016 156 Q HA -0.167 4.187 4.340 0.023 0.000 0.200 156 Q C 2.357 178.360 176.000 0.005 0.000 0.978 156 Q CA 1.336 57.141 55.803 0.004 0.000 0.833 156 Q CB -0.118 28.627 28.738 0.011 0.000 0.895 156 Q HN 0.465 nan 8.270 nan 0.000 0.427 157 L N 0.309 121.573 121.223 0.068 0.000 2.083 157 L HA -0.208 4.146 4.340 0.023 0.000 0.209 157 L C 2.495 179.446 176.870 0.134 0.000 1.083 157 L CA 0.853 55.785 54.840 0.154 0.000 0.752 157 L CB -0.625 41.596 42.059 0.270 0.000 0.899 157 L HN 0.228 nan 8.230 nan 0.000 0.433 158 A N 0.356 123.234 122.820 0.096 0.000 1.849 158 A HA -0.320 4.014 4.320 0.023 0.000 0.217 158 A C 2.383 179.975 177.584 0.014 0.000 1.202 158 A CA 2.495 54.572 52.037 0.067 0.000 0.629 158 A CB -1.083 17.943 19.000 0.044 0.000 0.834 158 A HN 0.480 nan 8.150 nan 0.000 0.447 159 Q N -0.575 119.213 119.800 -0.021 0.000 2.248 159 Q HA -0.213 4.141 4.340 0.023 0.000 0.208 159 Q C 2.062 178.000 176.000 -0.104 0.000 0.984 159 Q CA 1.991 57.764 55.803 -0.050 0.000 0.875 159 Q CB -0.722 27.987 28.738 -0.048 0.000 0.910 159 Q HN 0.819 nan 8.270 nan 0.000 0.433 160 R N -1.663 118.714 120.500 -0.205 0.000 2.146 160 R HA 0.265 4.620 4.340 0.023 0.000 0.206 160 R C 0.847 176.875 176.300 -0.452 0.000 1.049 160 R CA 0.942 56.780 56.100 -0.437 0.000 1.029 160 R CB 0.385 30.212 30.300 -0.788 0.000 0.949 160 R HN 0.496 nan 8.270 nan 0.000 0.471 161 F N -0.344 119.625 119.950 0.032 0.000 2.683 161 F HA 0.443 4.984 4.527 0.023 0.000 0.306 161 F C 0.716 176.528 175.800 0.021 0.000 1.102 161 F CA -0.550 57.468 58.000 0.029 0.000 1.244 161 F CB 0.737 39.759 39.000 0.036 0.000 1.029 161 F HN -0.035 nan 8.300 nan 0.000 0.545 162 G N 0.676 109.562 108.800 0.144 0.000 2.415 162 G HA2 0.465 4.439 3.960 0.023 0.000 0.269 162 G HA3 0.465 4.439 3.960 0.023 0.000 0.269 162 G C -0.310 174.632 174.900 0.070 0.000 1.209 162 G CA -0.216 44.941 45.100 0.094 0.000 0.835 162 G HN 0.104 nan 8.290 nan 0.000 0.534 163 T N -0.119 114.468 114.554 0.055 0.000 2.841 163 T HA 0.423 4.787 4.350 0.023 0.000 0.285 163 T C -0.342 174.375 174.700 0.028 0.000 0.991 163 T CA -0.897 61.228 62.100 0.041 0.000 0.966 163 T CB 1.955 70.846 68.868 0.039 0.000 0.962 163 T HN 0.392 nan 8.240 nan 0.000 0.438 164 Q N 2.101 121.915 119.800 0.023 0.000 2.311 164 Q HA 0.190 4.544 4.340 0.023 0.000 0.272 164 Q C -0.208 175.801 176.000 0.016 0.000 1.012 164 Q CA 0.539 56.352 55.803 0.017 0.000 0.891 164 Q CB 0.987 29.733 28.738 0.013 0.000 1.201 164 Q HN 0.912 nan 8.270 nan 0.000 0.391 165 E N 1.159 121.367 120.200 0.014 0.000 2.642 165 E HA 0.398 4.762 4.350 0.023 0.000 0.284 165 E C 0.035 176.642 176.600 0.012 0.000 1.039 165 E CA 0.268 56.676 56.400 0.013 0.000 0.777 165 E CB 0.021 29.729 29.700 0.013 0.000 1.473 165 E HN 0.782 nan 8.360 nan 0.000 0.388 166 G N 2.654 111.460 108.800 0.010 0.000 3.597 166 G HA2 -0.178 3.796 3.960 0.023 0.000 0.202 166 G HA3 -0.178 3.796 3.960 0.023 0.000 0.202 166 G C 0.516 175.420 174.900 0.007 0.000 1.702 166 G CA -0.202 44.904 45.100 0.009 0.000 1.354 166 G HN 0.816 nan 8.290 nan 0.000 0.609 167 G N 0.146 108.950 108.800 0.007 0.000 2.938 167 G HA2 0.888 4.862 3.960 0.023 0.000 0.258 167 G HA3 0.888 4.862 3.960 0.023 0.000 0.258 167 G C 0.207 175.112 174.900 0.008 0.000 1.356 167 G CA 0.780 45.885 45.100 0.008 0.000 1.052 167 G HN 1.680 nan 8.290 nan 0.000 0.550 168 A N -1.545 121.280 122.820 0.008 0.000 2.378 168 A HA 0.850 5.184 4.320 0.023 0.000 0.293 168 A C -1.073 176.522 177.584 0.018 0.000 1.250 168 A CA -0.485 51.558 52.037 0.010 0.000 0.915 168 A CB 1.289 20.291 19.000 0.004 0.000 1.402 168 A HN 1.574 nan 8.150 nan 0.000 0.502 169 L N -0.663 120.574 121.223 0.023 0.000 2.753 169 L HA 0.437 4.791 4.340 0.023 0.000 0.259 169 L C -0.595 176.293 176.870 0.030 0.000 0.958 169 L CA -0.098 54.756 54.840 0.023 0.000 0.955 169 L CB 1.384 43.454 42.059 0.018 0.000 1.317 169 L HN 0.753 nan 8.230 nan 0.000 0.436 170 R N 3.592 124.109 120.500 0.027 0.000 2.265 170 R HA 0.750 5.104 4.340 0.023 0.000 0.314 170 R C -1.371 174.950 176.300 0.035 0.000 1.053 170 R CA -0.402 55.711 56.100 0.023 0.000 0.931 170 R CB 1.112 31.418 30.300 0.010 0.000 1.024 170 R HN 0.540 nan 8.270 nan 0.000 0.457 171 V N 3.964 123.899 119.914 0.035 0.000 2.349 171 V HA 0.169 4.303 4.120 0.023 0.000 0.284 171 V C 0.008 176.076 176.094 -0.042 0.000 1.014 171 V CA -0.592 61.747 62.300 0.066 0.000 0.826 171 V CB 1.576 33.476 31.823 0.128 0.000 1.009 171 V HN 0.763 nan 8.190 nan 0.000 0.431 172 T N 3.762 118.278 114.554 -0.063 0.000 3.016 172 T HA 0.282 4.646 4.350 0.023 0.000 0.335 172 T C 1.098 175.661 174.700 -0.227 0.000 1.176 172 T CA -0.309 61.663 62.100 -0.213 0.000 0.987 172 T CB -0.184 68.599 68.868 -0.142 0.000 1.073 172 T HN 0.901 nan 8.240 nan 0.000 0.547 173 H N 1.969 121.006 119.070 -0.055 0.000 2.470 173 H HA 0.257 4.826 4.556 0.023 0.000 0.289 173 H C 0.946 176.166 175.328 -0.181 0.000 1.033 173 H CA 0.508 56.491 56.048 -0.108 0.000 1.331 173 H CB -0.013 29.754 29.762 0.010 0.000 1.414 173 H HN 0.591 nan 8.280 nan 0.000 0.545 174 D N -0.355 120.049 120.400 0.006 0.000 3.076 174 D HA -0.156 4.498 4.640 0.023 0.000 0.218 174 D C -0.688 175.679 176.300 0.113 0.000 1.156 174 D CA 0.823 54.832 54.000 0.016 0.000 0.921 174 D CB -1.306 39.436 40.800 -0.097 0.000 1.113 174 D HN 0.395 nan 8.370 nan 0.000 0.418 175 L N 0.713 122.133 121.223 0.329 0.000 2.322 175 L HA 0.375 4.730 4.340 0.023 0.000 0.279 175 L C 1.627 178.537 176.870 0.067 0.000 1.036 175 L CA -0.653 54.235 54.840 0.079 0.000 0.807 175 L CB 1.616 43.604 42.059 -0.118 0.000 1.226 175 L HN -0.057 nan 8.230 nan 0.000 0.433 176 T N -1.284 113.275 114.554 0.008 0.000 2.698 176 T HA 0.193 4.557 4.350 0.023 0.000 0.295 176 T C 1.034 175.716 174.700 -0.031 0.000 1.007 176 T CA 0.386 62.489 62.100 0.004 0.000 0.980 176 T CB 0.833 69.696 68.868 -0.008 0.000 1.036 176 T HN 0.668 nan 8.240 nan 0.000 0.526 177 Q N -0.135 119.654 119.800 -0.018 0.000 2.083 177 Q HA -0.042 4.312 4.340 0.023 0.000 0.198 177 Q C 2.247 178.225 176.000 -0.037 0.000 0.969 177 Q CA 1.600 57.386 55.803 -0.029 0.000 0.838 177 Q CB -1.113 27.618 28.738 -0.011 0.000 0.900 177 Q HN 0.827 nan 8.270 nan 0.000 0.436 178 E N 0.683 120.865 120.200 -0.031 0.000 2.086 178 E HA -0.227 4.138 4.350 0.023 0.000 0.200 178 E C 1.865 178.440 176.600 -0.040 0.000 1.012 178 E CA 1.751 58.132 56.400 -0.032 0.000 0.812 178 E CB -0.150 29.533 29.700 -0.028 0.000 0.743 178 E HN 0.853 nan 8.360 nan 0.000 0.453 179 E N -0.089 120.082 120.200 -0.049 0.000 2.153 179 E HA -0.124 4.240 4.350 0.023 0.000 0.194 179 E C 2.175 178.732 176.600 -0.071 0.000 0.988 179 E CA 0.606 56.971 56.400 -0.058 0.000 0.811 179 E CB -0.089 29.575 29.700 -0.060 0.000 0.746 179 E HN 0.247 nan 8.360 nan 0.000 0.466 180 I N 0.643 121.158 120.570 -0.092 0.000 2.500 180 I HA -0.156 4.028 4.170 0.023 0.000 0.252 180 I C 2.362 178.450 176.117 -0.048 0.000 1.142 180 I CA 0.635 61.876 61.300 -0.098 0.000 1.451 180 I CB -0.058 37.855 38.000 -0.145 0.000 1.093 180 I HN 0.049 nan 8.210 nan 0.000 0.430 181 A N 0.138 122.935 122.820 -0.038 0.000 1.897 181 A HA -0.207 4.127 4.320 0.023 0.000 0.215 181 A C 2.262 179.834 177.584 -0.021 0.000 1.181 181 A CA 1.229 53.252 52.037 -0.023 0.000 0.620 181 A CB -0.530 18.456 19.000 -0.023 0.000 0.821 181 A HN 0.413 nan 8.150 nan 0.000 0.443 182 Q N -0.674 119.110 119.800 -0.027 0.000 2.197 182 Q HA -0.153 4.201 4.340 0.023 0.000 0.207 182 Q C 1.860 177.847 176.000 -0.021 0.000 0.984 182 Q CA 1.065 56.852 55.803 -0.025 0.000 0.869 182 Q CB -0.258 28.461 28.738 -0.031 0.000 0.906 182 Q HN 0.475 nan 8.270 nan 0.000 0.426 183 L N -0.406 120.803 121.223 -0.022 0.000 2.109 183 L HA -0.094 4.260 4.340 0.023 0.000 0.207 183 L C 2.148 179.017 176.870 -0.002 0.000 1.086 183 L CA 1.217 56.050 54.840 -0.012 0.000 0.760 183 L CB -0.717 41.335 42.059 -0.011 0.000 0.910 183 L HN 0.106 nan 8.230 nan 0.000 0.437 184 V N -0.394 119.520 119.914 -0.000 0.000 3.129 184 V HA 0.118 4.252 4.120 0.023 0.000 0.259 184 V C 1.597 177.694 176.094 0.005 0.000 1.116 184 V CA 0.951 63.258 62.300 0.011 0.000 1.127 184 V CB -0.303 31.533 31.823 0.022 0.000 0.742 184 V HN 0.695 nan 8.190 nan 0.000 0.474 185 G N 0.194 108.992 108.800 -0.004 0.000 2.176 185 G HA2 -0.100 3.875 3.960 0.023 0.000 0.252 185 G HA3 -0.100 3.875 3.960 0.023 0.000 0.252 185 G C 0.109 175.004 174.900 -0.008 0.000 1.024 185 G CA 0.499 45.595 45.100 -0.008 0.000 0.755 185 G HN 1.052 nan 8.290 nan 0.000 0.507 186 A N -0.583 122.233 122.820 -0.008 0.000 2.389 186 A HA 0.967 5.301 4.320 0.023 0.000 0.293 186 A C 0.735 178.311 177.584 -0.014 0.000 1.186 186 A CA 0.568 52.599 52.037 -0.009 0.000 0.828 186 A CB 0.757 19.754 19.000 -0.005 0.000 1.369 186 A HN 1.877 nan 8.150 nan 0.000 0.446 187 S N -0.782 114.908 115.700 -0.016 0.000 2.568 187 S HA 0.408 4.892 4.470 0.023 0.000 0.282 187 S C 1.492 176.079 174.600 -0.022 0.000 1.338 187 S CA 0.435 58.624 58.200 -0.019 0.000 1.045 187 S CB 0.902 64.090 63.200 -0.020 0.000 0.873 187 S HN 1.528 nan 8.310 nan 0.000 0.516 188 R N 1.438 121.924 120.500 -0.023 0.000 2.105 188 R HA 0.001 4.355 4.340 0.023 0.000 0.239 188 R C 2.596 178.879 176.300 -0.028 0.000 1.135 188 R CA 2.443 58.528 56.100 -0.025 0.000 0.967 188 R CB -2.325 27.961 30.300 -0.023 0.000 0.861 188 R HN 1.024 nan 8.270 nan 0.000 0.442 189 E N -0.237 119.946 120.200 -0.029 0.000 2.051 189 E HA -0.103 4.261 4.350 0.023 0.000 0.192 189 E C 2.629 179.203 176.600 -0.043 0.000 0.991 189 E CA 2.313 58.692 56.400 -0.035 0.000 0.799 189 E CB -1.635 28.046 29.700 -0.031 0.000 0.748 189 E HN 0.778 nan 8.360 nan 0.000 0.449 190 T N 0.198 114.729 114.554 -0.039 0.000 2.708 190 T HA -0.028 4.336 4.350 0.023 0.000 0.266 190 T C 2.373 177.040 174.700 -0.055 0.000 1.037 190 T CA 2.436 64.510 62.100 -0.044 0.000 1.146 190 T CB -0.635 68.215 68.868 -0.030 0.000 0.865 190 T HN 0.232 nan 8.240 nan 0.000 0.435 191 V N 2.282 122.172 119.914 -0.040 0.000 2.427 191 V HA -0.122 4.013 4.120 0.023 0.000 0.248 191 V C 3.235 179.297 176.094 -0.053 0.000 1.051 191 V CA 2.044 64.322 62.300 -0.037 0.000 1.048 191 V CB -1.559 30.254 31.823 -0.017 0.000 0.666 191 V HN 0.903 nan 8.190 nan 0.000 0.456 192 N N 0.541 119.210 118.700 -0.050 0.000 2.069 192 N HA -0.293 4.461 4.740 0.023 0.000 0.191 192 N C 2.066 177.526 175.510 -0.083 0.000 1.031 192 N CA 2.630 55.649 53.050 -0.052 0.000 0.852 192 N CB -0.688 37.773 38.487 -0.043 0.000 1.018 192 N HN 0.623 nan 8.380 nan 0.000 0.423 193 K N 0.119 120.456 120.400 -0.105 0.000 2.103 193 K HA 0.543 4.878 4.320 0.023 0.000 0.204 193 K C 2.686 179.143 176.600 -0.238 0.000 1.052 193 K CA 1.412 57.613 56.287 -0.144 0.000 0.945 193 K CB -1.090 31.335 32.500 -0.124 0.000 0.722 193 K HN 0.849 nan 8.250 nan 0.000 0.443 194 A N 0.837 123.493 122.820 -0.274 0.000 1.933 194 A HA 0.036 4.370 4.320 0.023 0.000 0.218 194 A C 2.440 179.588 177.584 -0.727 0.000 1.175 194 A CA 1.492 53.204 52.037 -0.542 0.000 0.628 194 A CB -0.325 18.453 19.000 -0.371 0.000 0.814 194 A HN 0.422 nan 8.150 nan 0.000 0.444 195 L N -1.051 120.006 121.223 -0.276 0.000 2.109 195 L HA -0.103 4.251 4.340 0.023 0.000 0.207 195 L C 3.034 179.874 176.870 -0.050 0.000 1.086 195 L CA 0.890 55.698 54.840 -0.053 0.000 0.760 195 L CB -0.379 41.704 42.059 0.040 0.000 0.910 195 L HN 0.418 nan 8.230 nan 0.000 0.437 196 A N -0.041 122.715 122.820 -0.106 0.000 1.898 196 A HA -0.265 4.069 4.320 0.023 0.000 0.216 196 A C 1.954 179.478 177.584 -0.100 0.000 1.181 196 A CA 1.910 53.904 52.037 -0.073 0.000 0.620 196 A CB -0.592 18.358 19.000 -0.082 0.000 0.819 196 A HN 0.465 nan 8.150 nan 0.000 0.442 197 D N -1.029 119.232 120.400 -0.232 0.000 2.117 197 D HA -0.174 4.480 4.640 0.023 0.000 0.197 197 D C 1.483 177.653 176.300 -0.216 0.000 0.987 197 D CA 1.432 55.271 54.000 -0.269 0.000 0.829 197 D CB -0.314 40.250 40.800 -0.393 0.000 0.961 197 D HN 0.319 nan 8.370 nan 0.000 0.460 198 F N 0.771 120.620 119.950 -0.168 0.000 2.234 198 F HA 0.148 4.689 4.527 0.024 0.000 0.299 198 F C 2.515 178.224 175.800 -0.151 0.000 1.087 198 F CA 0.719 58.587 58.000 -0.219 0.000 1.340 198 F CB -1.175 37.849 39.000 0.040 0.000 1.031 198 F HN 0.078 nan 8.300 nan 0.000 0.500 199 A N -0.946 121.941 122.820 0.111 0.000 1.874 199 A HA -0.162 4.172 4.320 0.023 0.000 0.214 199 A C 2.302 179.901 177.584 0.025 0.000 1.189 199 A CA 1.306 53.391 52.037 0.079 0.000 0.615 199 A CB -1.208 17.838 19.000 0.077 0.000 0.830 199 A HN 0.434 nan 8.150 nan 0.000 0.443 200 H N 0.144 119.166 119.070 -0.081 0.000 2.289 200 H HA -0.244 4.326 4.556 0.023 0.000 0.296 200 H C 2.464 177.705 175.328 -0.145 0.000 1.091 200 H CA 2.859 58.846 56.048 -0.101 0.000 1.274 200 H CB -0.001 29.691 29.762 -0.118 0.000 1.364 200 H HN 0.449 nan 8.280 nan 0.000 0.490 201 R N 0.482 120.871 120.500 -0.186 0.000 2.200 201 R HA -0.055 4.299 4.340 0.023 0.000 0.234 201 R C 2.323 178.448 176.300 -0.292 0.000 1.127 201 R CA 1.963 57.821 56.100 -0.403 0.000 0.989 201 R CB -1.295 28.388 30.300 -1.029 0.000 0.869 201 R HN 0.726 nan 8.270 nan 0.000 0.459 202 G N -3.174 105.536 108.800 -0.150 0.000 2.195 202 G HA2 -0.191 3.783 3.960 0.023 0.000 0.224 202 G HA3 -0.191 3.783 3.960 0.023 0.000 0.224 202 G C 1.005 176.027 174.900 0.203 0.000 0.990 202 G CA 0.440 45.557 45.100 0.029 0.000 0.639 202 G HN 0.481 nan 8.290 nan 0.000 0.514 203 W N 1.013 122.346 121.300 0.054 0.000 2.518 203 W HA 0.462 5.136 4.660 0.023 0.000 0.273 203 W C 1.670 178.200 176.519 0.019 0.000 1.247 203 W CA 0.872 58.229 57.345 0.020 0.000 1.288 203 W CB -0.414 29.037 29.460 -0.015 0.000 1.107 203 W HN 0.577 nan 8.180 nan 0.000 0.586 204 I N -2.529 118.201 120.570 0.266 0.000 2.865 204 I HA 0.619 4.803 4.170 0.023 0.000 0.302 204 I C -0.405 175.790 176.117 0.130 0.000 1.140 204 I CA -1.446 59.962 61.300 0.179 0.000 1.021 204 I CB 2.578 40.694 38.000 0.193 0.000 1.233 204 I HN -0.354 nan 8.210 nan 0.000 0.427 205 R N 2.945 123.505 120.500 0.099 0.000 2.664 205 R HA 0.690 5.044 4.340 0.023 0.000 0.286 205 R C -1.749 174.598 176.300 0.079 0.000 0.967 205 R CA -0.858 55.287 56.100 0.075 0.000 0.933 205 R CB 1.863 32.195 30.300 0.053 0.000 1.146 205 R HN 0.648 nan 8.270 nan 0.000 0.468 206 L N 3.231 124.497 121.223 0.071 0.000 2.324 206 L HA 0.333 4.687 4.340 0.023 0.000 0.274 206 L C -1.004 175.898 176.870 0.053 0.000 1.012 206 L CA 0.173 55.060 54.840 0.078 0.000 0.859 206 L CB 1.459 43.568 42.059 0.083 0.000 1.224 206 L HN 0.659 nan 8.230 nan 0.000 0.429 207 E N 2.973 123.197 120.200 0.040 0.000 3.167 207 E HA 0.515 4.879 4.350 0.023 0.000 0.212 207 E C 0.860 177.463 176.600 0.006 0.000 1.143 207 E CA 0.322 56.732 56.400 0.018 0.000 1.002 207 E CB 0.604 30.307 29.700 0.005 0.000 1.315 207 E HN 0.804 nan 8.360 nan 0.000 0.422 208 G N 1.869 110.685 108.800 0.028 0.000 2.815 208 G HA2 -0.524 3.450 3.960 0.023 0.000 0.326 208 G HA3 -0.524 3.450 3.960 0.023 0.000 0.326 208 G C 1.199 176.124 174.900 0.042 0.000 1.191 208 G CA 0.649 45.767 45.100 0.031 0.000 0.965 208 G HN 0.546 nan 8.290 nan 0.000 0.564 209 K N 0.343 120.722 120.400 -0.036 0.000 2.437 209 K HA 0.702 5.036 4.320 0.023 0.000 0.198 209 K C 0.895 177.217 176.600 -0.463 0.000 1.024 209 K CA 1.795 58.007 56.287 -0.125 0.000 1.148 209 K CB -0.148 32.302 32.500 -0.083 0.000 0.860 209 K HN 2.189 nan 8.250 nan 0.000 0.515 210 S N -1.573 113.916 115.700 -0.352 0.000 2.537 210 S HA 0.639 5.123 4.470 0.023 0.000 0.270 210 S C -1.137 173.386 174.600 -0.127 0.000 1.142 210 S CA -0.525 57.461 58.200 -0.357 0.000 0.870 210 S CB 1.743 64.828 63.200 -0.191 0.000 1.112 210 S HN 0.155 nan 8.310 nan 0.000 0.466 211 V N 3.503 123.388 119.914 -0.049 0.000 2.459 211 V HA 0.474 4.608 4.120 0.023 0.000 0.295 211 V C -0.345 175.778 176.094 0.047 0.000 1.029 211 V CA -0.904 61.434 62.300 0.062 0.000 0.874 211 V CB 1.633 33.546 31.823 0.150 0.000 0.985 211 V HN 0.922 nan 8.190 nan 0.000 0.438 212 L N 6.621 127.874 121.223 0.050 0.000 2.312 212 L HA 0.467 4.821 4.340 0.023 0.000 0.287 212 L C -0.230 176.678 176.870 0.064 0.000 1.091 212 L CA 0.114 54.982 54.840 0.046 0.000 0.846 212 L CB 0.596 42.678 42.059 0.037 0.000 1.219 212 L HN 0.583 nan 8.230 nan 0.000 0.439 213 I N 4.445 125.051 120.570 0.059 0.000 2.329 213 I HA 0.034 4.218 4.170 0.023 0.000 0.295 213 I C 1.255 177.400 176.117 0.046 0.000 1.109 213 I CA 0.006 61.342 61.300 0.060 0.000 1.297 213 I CB 0.825 38.850 38.000 0.041 0.000 1.433 213 I HN 0.593 nan 8.210 nan 0.000 0.509 214 S N 2.981 118.721 115.700 0.066 0.000 2.458 214 S HA -0.019 4.465 4.470 0.023 0.000 0.223 214 S C 0.662 175.282 174.600 0.032 0.000 1.019 214 S CA 0.488 58.721 58.200 0.054 0.000 0.937 214 S CB 0.020 63.266 63.200 0.075 0.000 0.788 214 S HN 0.629 nan 8.310 nan 0.000 0.511 215 D N 0.815 121.230 120.400 0.025 0.000 2.443 215 D HA 0.342 4.996 4.640 0.023 0.000 0.281 215 D C 0.379 176.571 176.300 -0.181 0.000 1.210 215 D CA -0.058 53.894 54.000 -0.081 0.000 0.875 215 D CB 0.766 41.509 40.800 -0.095 0.000 1.125 215 D HN 0.028 nan 8.370 nan 0.000 0.503 216 S N 0.526 116.148 115.700 -0.130 0.000 2.382 216 S HA -0.180 4.304 4.470 0.023 0.000 0.228 216 S C 2.131 176.612 174.600 -0.200 0.000 1.027 216 S CA 1.582 59.699 58.200 -0.137 0.000 0.991 216 S CB -0.121 63.030 63.200 -0.082 0.000 0.823 216 S HN 0.610 nan 8.310 nan 0.000 0.469 217 E N 2.220 122.298 120.200 -0.204 0.000 2.033 217 E HA -0.203 4.161 4.350 0.023 0.000 0.199 217 E C 2.030 178.429 176.600 -0.335 0.000 1.011 217 E CA 1.781 58.050 56.400 -0.218 0.000 0.815 217 E CB -0.760 28.834 29.700 -0.175 0.000 0.755 217 E HN 0.495 nan 8.360 nan 0.000 0.451 218 R N -0.632 119.543 120.500 -0.541 0.000 2.148 218 R HA 0.151 4.505 4.340 0.023 0.000 0.223 218 R C 2.351 178.057 176.300 -0.989 0.000 1.088 218 R CA 0.755 56.335 56.100 -0.867 0.000 0.985 218 R CB -0.502 28.946 30.300 -1.420 0.000 0.880 218 R HN 0.410 nan 8.270 nan 0.000 0.451 219 L N 0.153 120.913 121.223 -0.770 0.000 1.994 219 L HA -0.091 4.263 4.340 0.023 0.000 0.208 219 L C 2.081 178.763 176.870 -0.313 0.000 1.071 219 L CA 2.145 56.684 54.840 -0.501 0.000 0.745 219 L CB -0.960 40.908 42.059 -0.319 0.000 0.892 219 L HN 0.218 nan 8.230 nan 0.000 0.431 220 A N -0.519 122.153 122.820 -0.247 0.000 1.908 220 A HA -0.277 4.057 4.320 0.023 0.000 0.218 220 A C 2.619 180.123 177.584 -0.134 0.000 1.181 220 A CA 2.683 54.628 52.037 -0.153 0.000 0.627 220 A CB -0.945 17.977 19.000 -0.129 0.000 0.818 220 A HN 0.443 nan 8.150 nan 0.000 0.445 221 R N -0.232 120.157 120.500 -0.185 0.000 2.081 221 R HA -0.123 4.231 4.340 0.023 0.000 0.235 221 R C 2.196 178.453 176.300 -0.071 0.000 1.131 221 R CA 2.143 58.164 56.100 -0.132 0.000 0.960 221 R CB -1.053 29.146 30.300 -0.167 0.000 0.856 221 R HN 0.536 nan 8.270 nan 0.000 0.436 222 R N 0.636 121.085 120.500 -0.085 0.000 2.200 222 R HA 0.107 4.461 4.340 0.023 0.000 0.234 222 R C 1.214 177.563 176.300 0.080 0.000 1.127 222 R CA 0.950 57.093 56.100 0.071 0.000 0.989 222 R CB -0.999 29.421 30.300 0.201 0.000 0.869 222 R HN 0.690 nan 8.270 nan 0.000 0.459 223 A N 0.000 122.835 122.820 0.025 0.000 2.254 223 A HA 0.000 4.334 4.320 0.023 0.000 0.244 223 A CA 0.000 52.061 52.037 0.041 0.000 0.836 223 A CB 0.000 19.010 19.000 0.016 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486