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 3i9d_1_H DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.320 176.300 0.033 0.000 2.045 5 D CA 0.000 53.943 54.000 -0.095 0.000 0.868 5 D CB 0.000 40.644 40.800 -0.259 0.000 0.688 6 F N 1.650 121.596 119.950 -0.007 0.000 2.385 6 F HA 0.391 4.918 4.527 0.000 0.000 0.360 6 F C 0.680 176.478 175.800 -0.002 0.000 1.122 6 F CA -1.114 56.882 58.000 -0.006 0.000 1.090 6 F CB 1.616 40.611 39.000 -0.009 0.000 1.150 6 F HN -0.274 nan 8.300 nan 0.000 0.472 7 E N 3.645 123.962 120.200 0.195 0.000 2.606 7 E HA -0.144 4.206 4.350 0.000 0.000 0.248 7 E C -0.122 176.513 176.600 0.059 0.000 1.005 7 E CA 0.582 57.034 56.400 0.088 0.000 0.946 7 E CB 0.279 30.007 29.700 0.047 0.000 0.928 7 E HN 0.490 nan 8.360 nan 0.000 0.494 8 E N 5.080 125.315 120.200 0.059 0.000 2.989 8 E HA 0.069 4.419 4.350 0.000 0.000 0.224 8 E C -0.808 175.813 176.600 0.035 0.000 1.175 8 E CA -0.365 56.064 56.400 0.048 0.000 1.300 8 E CB 0.144 29.881 29.700 0.061 0.000 1.422 8 E HN 0.274 nan 8.360 nan 0.000 0.439 9 K N 3.081 123.497 120.400 0.026 0.000 2.248 9 K HA 0.247 4.567 4.320 0.000 0.000 0.281 9 K C -0.215 176.404 176.600 0.030 0.000 1.054 9 K CA -0.631 55.671 56.287 0.026 0.000 0.903 9 K CB 0.510 33.022 32.500 0.020 0.000 1.077 9 K HN 0.215 nan 8.250 nan 0.000 0.474 10 M N 4.281 123.904 119.600 0.039 0.000 2.478 10 M HA 0.318 4.798 4.480 0.000 0.000 0.327 10 M C 0.362 176.694 176.300 0.053 0.000 1.187 10 M CA -0.111 55.220 55.300 0.052 0.000 1.022 10 M CB 0.724 33.360 32.600 0.059 0.000 1.629 10 M HN 0.648 nan 8.290 nan 0.000 0.461 11 I N -1.571 119.039 120.570 0.066 0.000 3.445 11 I HA 0.455 4.625 4.170 0.000 0.000 0.288 11 I C -0.128 176.034 176.117 0.076 0.000 1.198 11 I CA -0.068 61.270 61.300 0.063 0.000 1.417 11 I CB 0.335 38.371 38.000 0.060 0.000 1.205 11 I HN 0.582 nan 8.210 nan 0.000 0.448 12 L N 1.768 123.053 121.223 0.103 0.000 2.386 12 L HA 0.617 4.957 4.340 0.000 0.000 0.271 12 L C -1.808 175.143 176.870 0.135 0.000 0.993 12 L CA -0.841 54.069 54.840 0.117 0.000 0.819 12 L CB 2.899 45.040 42.059 0.136 0.000 1.294 12 L HN 0.024 nan 8.230 nan 0.000 0.414 13 I N 4.638 125.282 120.570 0.124 0.000 2.500 13 I HA 0.463 4.633 4.170 0.000 0.000 0.286 13 I C -0.646 175.555 176.117 0.141 0.000 1.063 13 I CA -0.133 61.250 61.300 0.138 0.000 1.062 13 I CB 1.580 39.649 38.000 0.115 0.000 1.223 13 I HN 0.575 nan 8.210 nan 0.000 0.435 14 R N 5.396 125.991 120.500 0.159 0.000 2.740 14 R HA 0.721 5.061 4.340 0.000 0.000 0.273 14 R C -1.169 175.162 176.300 0.051 0.000 0.998 14 R CA -1.032 55.133 56.100 0.108 0.000 0.900 14 R CB 1.915 32.279 30.300 0.106 0.000 1.223 14 R HN 0.470 nan 8.270 nan 0.000 0.466 15 R N 2.418 122.872 120.500 -0.076 0.000 2.275 15 R HA 0.185 4.525 4.340 0.000 0.000 0.326 15 R C -0.363 175.842 176.300 -0.158 0.000 0.973 15 R CA -0.261 55.634 56.100 -0.342 0.000 0.854 15 R CB 1.418 31.343 30.300 -0.626 0.000 1.156 15 R HN 0.931 nan 8.270 nan 0.000 0.487 16 T N 1.071 115.560 114.554 -0.109 0.000 2.729 16 T HA 0.609 4.959 4.350 0.000 0.000 0.298 16 T C -0.099 174.582 174.700 -0.030 0.000 1.013 16 T CA -0.275 61.805 62.100 -0.033 0.000 0.957 16 T CB 1.268 70.136 68.868 0.001 0.000 1.130 16 T HN 0.611 nan 8.240 nan 0.000 0.526 17 A N 0.879 123.661 122.820 -0.064 0.000 2.456 17 A HA 0.624 4.944 4.320 0.000 0.000 0.288 17 A C -0.374 177.104 177.584 -0.177 0.000 1.042 17 A CA -0.868 51.056 52.037 -0.188 0.000 0.738 17 A CB 1.225 20.086 19.000 -0.233 0.000 1.266 17 A HN 0.974 nan 8.150 nan 0.000 0.407 18 R N 3.067 123.445 120.500 -0.203 0.000 2.474 18 R HA 0.671 5.011 4.340 0.000 0.000 0.295 18 R C -0.772 175.427 176.300 -0.169 0.000 0.980 18 R CA -0.734 55.284 56.100 -0.137 0.000 0.934 18 R CB 0.831 31.078 30.300 -0.088 0.000 1.101 18 R HN 0.689 nan 8.270 nan 0.000 0.469 19 M N 2.723 122.252 119.600 -0.117 0.000 2.423 19 M HA 0.319 4.799 4.480 0.000 0.000 0.335 19 M C -0.562 175.691 176.300 -0.078 0.000 1.177 19 M CA -0.110 55.125 55.300 -0.108 0.000 1.038 19 M CB 1.579 34.129 32.600 -0.083 0.000 1.641 19 M HN 0.621 nan 8.290 nan 0.000 0.455 20 Q N 1.655 121.412 119.800 -0.072 0.000 2.503 20 Q HA 0.467 4.807 4.340 0.000 0.000 0.268 20 Q C -1.517 174.458 176.000 -0.041 0.000 0.982 20 Q CA -0.417 55.357 55.803 -0.048 0.000 0.907 20 Q CB 1.970 30.681 28.738 -0.044 0.000 1.467 20 Q HN 0.895 nan 8.270 nan 0.000 0.394 21 A N 1.065 123.868 122.820 -0.028 0.000 2.632 21 A HA 0.274 4.594 4.320 0.000 0.000 0.231 21 A C 1.337 178.909 177.584 -0.019 0.000 1.027 21 A CA 2.040 54.065 52.037 -0.021 0.000 0.759 21 A CB -0.798 18.193 19.000 -0.014 0.000 0.939 21 A HN 1.882 nan 8.150 nan 0.000 0.505 22 G N 0.720 109.511 108.800 -0.015 0.000 2.245 22 G HA2 0.206 4.166 3.960 0.000 0.000 0.264 22 G HA3 0.206 4.166 3.960 0.000 0.000 0.264 22 G C 1.464 176.356 174.900 -0.012 0.000 0.985 22 G CA 1.172 46.266 45.100 -0.010 0.000 0.625 22 G HN 3.054 nan 8.290 nan 0.000 0.536 23 G N -1.274 107.509 108.800 -0.029 0.000 2.317 23 G HA2 0.633 4.593 3.960 0.000 0.000 0.293 23 G HA3 0.633 4.593 3.960 0.000 0.000 0.293 23 G C -0.816 174.025 174.900 -0.099 0.000 1.287 23 G CA 0.027 45.102 45.100 -0.042 0.000 0.850 23 G HN 1.178 nan 8.290 nan 0.000 0.515 24 R N 0.736 121.138 120.500 -0.164 0.000 2.396 24 R HA 0.537 4.877 4.340 0.000 0.000 0.292 24 R C -0.200 175.720 176.300 -0.633 0.000 1.240 24 R CA -0.830 55.057 56.100 -0.355 0.000 1.270 24 R CB 1.140 31.203 30.300 -0.395 0.000 1.108 24 R HN 0.413 nan 8.270 nan 0.000 0.573 25 R N 2.116 122.395 120.500 -0.369 0.000 2.590 25 R HA 0.188 4.528 4.340 0.000 0.000 0.274 25 R C -0.434 175.638 176.300 -0.380 0.000 1.061 25 R CA 0.219 56.177 56.100 -0.237 0.000 1.081 25 R CB 0.380 30.648 30.300 -0.053 0.000 0.984 25 R HN 0.350 nan 8.270 nan 0.000 0.448 26 F N 0.552 120.498 119.950 -0.006 0.000 2.456 26 F HA 0.627 5.154 4.527 0.000 0.000 0.364 26 F C 0.706 176.490 175.800 -0.026 0.000 1.092 26 F CA -0.800 57.161 58.000 -0.065 0.000 1.125 26 F CB 0.529 39.437 39.000 -0.155 0.000 1.543 26 F HN 0.361 nan 8.300 nan 0.000 0.504 27 R N -0.714 119.847 120.500 0.101 0.000 2.774 27 R HA 0.525 4.865 4.340 0.000 0.000 0.279 27 R C -2.591 173.654 176.300 -0.093 0.000 1.022 27 R CA -0.627 55.561 56.100 0.146 0.000 0.855 27 R CB 1.042 31.395 30.300 0.088 0.000 1.279 27 R HN 0.444 nan 8.270 nan 0.000 0.485 28 F N -0.168 119.810 119.950 0.047 0.000 2.561 28 F HA 0.577 5.104 4.527 0.000 0.000 0.313 28 F C 0.476 176.259 175.800 -0.029 0.000 1.126 28 F CA -0.448 57.568 58.000 0.026 0.000 0.918 28 F CB 2.584 41.591 39.000 0.012 0.000 1.199 28 F HN 0.632 nan 8.300 nan 0.000 0.444 29 G N 0.902 109.781 108.800 0.132 0.000 2.389 29 G HA2 0.711 4.671 3.960 0.000 0.000 0.328 29 G HA3 0.711 4.671 3.960 0.000 0.000 0.328 29 G C -1.522 173.386 174.900 0.013 0.000 1.133 29 G CA -0.775 44.297 45.100 -0.046 0.000 0.891 29 G HN 0.875 nan 8.290 nan 0.000 0.485 30 A N 1.990 124.715 122.820 -0.158 0.000 2.356 30 A HA 0.694 5.014 4.320 0.000 0.000 0.310 30 A C -1.063 176.608 177.584 0.146 0.000 1.075 30 A CA -0.579 51.473 52.037 0.026 0.000 0.746 30 A CB 1.698 20.701 19.000 0.006 0.000 1.221 30 A HN 0.690 nan 8.150 nan 0.000 0.443 31 L N 4.300 125.669 121.223 0.243 0.000 2.353 31 L HA 0.576 4.916 4.340 0.000 0.000 0.270 31 L C -1.259 175.717 176.870 0.177 0.000 1.003 31 L CA -0.222 54.801 54.840 0.305 0.000 0.862 31 L CB 0.944 43.182 42.059 0.298 0.000 1.221 31 L HN 0.498 nan 8.230 nan 0.000 0.430 32 V N 4.922 124.928 119.914 0.154 0.000 2.680 32 V HA 0.575 4.695 4.120 0.000 0.000 0.309 32 V C -0.007 176.128 176.094 0.068 0.000 1.052 32 V CA -0.758 61.601 62.300 0.098 0.000 0.908 32 V CB 2.558 34.433 31.823 0.087 0.000 1.001 32 V HN 0.410 nan 8.190 nan 0.000 0.431 33 V N 3.893 123.830 119.914 0.038 0.000 2.547 33 V HA 0.670 4.790 4.120 0.000 0.000 0.299 33 V C -0.355 175.727 176.094 -0.021 0.000 1.040 33 V CA -0.624 61.677 62.300 0.002 0.000 0.913 33 V CB 1.865 33.685 31.823 -0.004 0.000 0.992 33 V HN 0.586 nan 8.190 nan 0.000 0.449 34 V N 2.614 122.486 119.914 -0.070 0.000 2.638 34 V HA 0.962 5.082 4.120 0.000 0.000 0.306 34 V C 0.414 176.353 176.094 -0.258 0.000 1.052 34 V CA 0.428 62.650 62.300 -0.130 0.000 0.885 34 V CB 1.461 33.208 31.823 -0.128 0.000 0.999 34 V HN 1.158 nan 8.190 nan 0.000 0.424 35 G N 2.911 111.530 108.800 -0.302 0.000 2.772 35 G HA2 0.620 4.580 3.960 0.000 0.000 0.284 35 G HA3 0.620 4.580 3.960 0.000 0.000 0.284 35 G C -0.567 174.157 174.900 -0.293 0.000 1.217 35 G CA 0.486 45.363 45.100 -0.372 0.000 0.831 35 G HN 0.631 nan 8.290 nan 0.000 0.523 36 D N -3.028 117.321 120.400 -0.086 0.000 2.059 36 D HA 0.071 4.711 4.640 0.000 0.000 0.398 36 D C 1.045 177.384 176.300 0.065 0.000 1.003 36 D CA 0.190 54.256 54.000 0.111 0.000 0.916 36 D CB 0.390 41.340 40.800 0.249 0.000 1.647 36 D HN 0.425 nan 8.370 nan 0.000 0.529 37 R N -0.251 120.259 120.500 0.017 0.000 3.704 37 R HA -0.088 4.252 4.340 0.000 0.000 0.436 37 R C 0.115 176.424 176.300 0.016 0.000 1.048 37 R CA 0.646 56.753 56.100 0.012 0.000 1.052 37 R CB -2.228 28.085 30.300 0.020 0.000 1.730 37 R HN 0.345 nan 8.270 nan 0.000 0.515 38 Q N -0.285 119.527 119.800 0.021 0.000 2.189 38 Q HA 0.292 4.632 4.340 0.000 0.000 0.223 38 Q C 1.175 177.181 176.000 0.010 0.000 0.828 38 Q CA 1.002 56.819 55.803 0.024 0.000 0.967 38 Q CB 1.523 30.290 28.738 0.049 0.000 1.139 38 Q HN 0.559 nan 8.270 nan 0.000 0.497 39 G N 1.560 110.355 108.800 -0.008 0.000 2.148 39 G HA2 -0.180 3.780 3.960 0.000 0.000 0.157 39 G HA3 -0.180 3.780 3.960 0.000 0.000 0.157 39 G C -0.146 174.734 174.900 -0.032 0.000 1.012 39 G CA -0.622 44.468 45.100 -0.018 0.000 0.677 39 G HN 0.127 nan 8.290 nan 0.000 0.506 40 R N 0.051 120.519 120.500 -0.052 0.000 2.409 40 R HA 0.656 4.996 4.340 0.000 0.000 0.313 40 R C -0.313 175.882 176.300 -0.174 0.000 0.953 40 R CA -0.312 55.734 56.100 -0.090 0.000 0.849 40 R CB 2.518 32.781 30.300 -0.062 0.000 1.171 40 R HN 0.735 nan 8.270 nan 0.000 0.458 41 V N -1.201 118.620 119.914 -0.155 0.000 3.049 41 V HA 0.991 5.111 4.120 0.000 0.000 0.309 41 V C -0.455 175.547 176.094 -0.154 0.000 1.148 41 V CA -0.747 61.446 62.300 -0.178 0.000 0.990 41 V CB 2.198 33.945 31.823 -0.127 0.000 1.039 41 V HN 0.787 nan 8.190 nan 0.000 0.430 42 G N 1.262 109.967 108.800 -0.158 0.000 2.694 42 G HA2 0.793 4.753 3.960 0.000 0.000 0.290 42 G HA3 0.793 4.753 3.960 0.000 0.000 0.290 42 G C -2.160 172.682 174.900 -0.097 0.000 1.386 42 G CA -0.798 44.228 45.100 -0.124 0.000 0.872 42 G HN 1.402 nan 8.290 nan 0.000 0.475 43 L N -0.119 121.049 121.223 -0.091 0.000 2.445 43 L HA 0.908 5.248 4.340 0.000 0.000 0.262 43 L C -0.076 176.768 176.870 -0.042 0.000 0.974 43 L CA -0.139 54.664 54.840 -0.062 0.000 0.822 43 L CB 2.175 44.175 42.059 -0.097 0.000 1.339 43 L HN 1.119 nan 8.230 nan 0.000 0.409 44 G N 2.338 111.172 108.800 0.057 0.000 2.696 44 G HA2 0.562 4.522 3.960 0.000 0.000 0.295 44 G HA3 0.562 4.522 3.960 0.000 0.000 0.295 44 G C -2.309 172.745 174.900 0.257 0.000 1.398 44 G CA -0.467 44.709 45.100 0.128 0.000 0.920 44 G HN 0.439 nan 8.290 nan 0.000 0.492 45 F N 1.613 121.607 119.950 0.074 0.000 2.449 45 F HA 0.751 5.278 4.527 0.000 0.000 0.342 45 F C 0.231 176.077 175.800 0.076 0.000 1.127 45 F CA -0.955 57.111 58.000 0.110 0.000 0.975 45 F CB 1.968 41.069 39.000 0.169 0.000 1.146 45 F HN 0.657 nan 8.300 nan 0.000 0.444 46 G N 4.784 113.384 108.800 -0.333 0.000 2.617 46 G HA2 0.614 4.574 3.960 0.000 0.000 0.306 46 G HA3 0.614 4.574 3.960 0.000 0.000 0.306 46 G C -1.856 172.845 174.900 -0.332 0.000 1.360 46 G CA -0.915 44.080 45.100 -0.175 0.000 0.983 46 G HN 0.479 nan 8.290 nan 0.000 0.496 47 K N 0.191 120.467 120.400 -0.205 0.000 2.378 47 K HA 0.854 5.174 4.320 0.000 0.000 0.252 47 K C -0.311 176.287 176.600 -0.003 0.000 0.931 47 K CA -0.385 55.825 56.287 -0.129 0.000 0.794 47 K CB 2.578 34.995 32.500 -0.139 0.000 1.181 47 K HN 0.860 nan 8.250 nan 0.000 0.425 48 A N 2.227 125.072 122.820 0.042 0.000 2.609 48 A HA 0.585 4.905 4.320 0.000 0.000 0.291 48 A C -2.559 175.097 177.584 0.120 0.000 1.096 48 A CA -1.519 50.551 52.037 0.055 0.000 0.684 48 A CB 1.061 20.069 19.000 0.014 0.000 1.282 48 A HN 0.488 nan 8.150 nan 0.000 0.412 49 P HA 0.171 nan 4.420 nan 0.000 0.288 49 P C -0.505 176.863 177.300 0.113 0.000 1.448 49 P CA 1.348 64.545 63.100 0.163 0.000 0.764 49 P CB 0.065 31.826 31.700 0.102 0.000 1.472 50 E N -2.680 117.513 120.200 -0.012 0.000 2.419 50 E HA 0.085 4.435 4.350 0.000 0.000 0.285 50 E C 0.650 176.986 176.600 -0.440 0.000 1.079 50 E CA -0.415 55.759 56.400 -0.376 0.000 0.864 50 E CB 0.253 29.816 29.700 -0.229 0.000 1.216 50 E HN -0.320 nan 8.360 nan 0.000 0.428 51 V N 3.122 122.585 119.914 -0.751 0.000 2.214 51 V HA -0.149 3.971 4.120 0.000 0.000 0.247 51 V C -1.154 174.829 176.094 -0.185 0.000 1.051 51 V CA 2.234 64.294 62.300 -0.401 0.000 1.003 51 V CB -1.609 29.998 31.823 -0.361 0.000 0.635 51 V HN 0.652 nan 8.190 nan 0.000 0.447 52 P HA -0.167 nan 4.420 nan 0.000 0.211 52 P C 1.872 179.126 177.300 -0.076 0.000 1.181 52 P CA 1.514 64.556 63.100 -0.098 0.000 0.929 52 P CB -0.265 31.377 31.700 -0.095 0.000 0.789 53 L N -0.766 120.405 121.223 -0.086 0.000 2.064 53 L HA -0.248 4.092 4.340 0.000 0.000 0.216 53 L C 2.492 179.333 176.870 -0.049 0.000 1.077 53 L CA 2.573 57.374 54.840 -0.064 0.000 0.766 53 L CB -2.090 39.931 42.059 -0.064 0.000 0.890 53 L HN -0.038 nan 8.230 nan 0.000 0.435 54 A N -0.923 121.867 122.820 -0.049 0.000 1.897 54 A HA -0.059 4.261 4.320 0.000 0.000 0.215 54 A C 2.270 179.849 177.584 -0.009 0.000 1.181 54 A CA 1.414 53.438 52.037 -0.021 0.000 0.620 54 A CB -0.830 18.171 19.000 0.002 0.000 0.821 54 A HN 0.223 nan 8.150 nan 0.000 0.443 55 V N 0.226 120.133 119.914 -0.012 0.000 2.913 55 V HA -0.253 3.868 4.120 0.000 0.000 0.260 55 V C 2.444 178.548 176.094 0.017 0.000 1.098 55 V CA 1.946 64.252 62.300 0.011 0.000 1.121 55 V CB -0.897 30.929 31.823 0.005 0.000 0.714 55 V HN 0.668 nan 8.190 nan 0.000 0.487 56 Q N 1.106 120.905 119.800 -0.001 0.000 1.946 56 Q HA -0.186 4.154 4.340 0.000 0.000 0.199 56 Q C 2.305 178.310 176.000 0.009 0.000 0.979 56 Q CA 1.630 57.432 55.803 -0.001 0.000 0.834 56 Q CB -0.104 28.618 28.738 -0.027 0.000 0.899 56 Q HN 0.733 nan 8.270 nan 0.000 0.431 57 K N -0.372 120.013 120.400 -0.024 0.000 2.519 57 K HA -0.022 4.298 4.320 0.000 0.000 0.196 57 K C 1.509 178.180 176.600 0.118 0.000 1.041 57 K CA 0.923 57.173 56.287 -0.062 0.000 0.954 57 K CB -0.068 32.366 32.500 -0.110 0.000 0.774 57 K HN 0.131 nan 8.250 nan 0.000 0.480 58 A N 1.592 124.482 122.820 0.116 0.000 2.066 58 A HA 0.065 4.385 4.320 0.000 0.000 0.218 58 A C 2.262 179.937 177.584 0.153 0.000 1.157 58 A CA 1.243 53.370 52.037 0.150 0.000 0.670 58 A CB -0.499 18.554 19.000 0.088 0.000 0.804 58 A HN 0.514 nan 8.150 nan 0.000 0.453 59 G N -2.098 106.774 108.800 0.120 0.000 2.556 59 G HA2 -0.019 3.941 3.960 0.000 0.000 0.209 59 G HA3 -0.019 3.941 3.960 0.000 0.000 0.209 59 G C 1.439 176.411 174.900 0.120 0.000 1.159 59 G CA 0.778 45.941 45.100 0.106 0.000 0.828 59 G HN 0.440 nan 8.290 nan 0.000 0.553 60 Y N 0.909 121.179 120.300 -0.051 0.000 2.114 60 Y HA -0.252 4.298 4.550 0.000 0.000 0.282 60 Y C 2.521 178.371 175.900 -0.084 0.000 1.165 60 Y CA 1.746 59.776 58.100 -0.116 0.000 1.148 60 Y CB -0.287 38.022 38.460 -0.251 0.000 0.972 60 Y HN 0.238 nan 8.280 nan 0.000 0.504 61 Y N -0.423 120.050 120.300 0.289 0.000 2.200 61 Y HA -0.114 4.436 4.550 0.000 0.000 0.290 61 Y C 2.661 178.590 175.900 0.049 0.000 1.137 61 Y CA 0.879 59.084 58.100 0.174 0.000 1.163 61 Y CB -1.378 37.173 38.460 0.151 0.000 0.988 61 Y HN 0.232 nan 8.280 nan 0.000 0.518 62 A N 0.921 123.863 122.820 0.202 0.000 1.852 62 A HA -0.304 4.016 4.320 0.000 0.000 0.217 62 A C 2.151 179.743 177.584 0.014 0.000 1.215 62 A CA 2.378 54.463 52.037 0.080 0.000 0.641 62 A CB -0.984 18.050 19.000 0.056 0.000 0.838 62 A HN 0.465 nan 8.150 nan 0.000 0.450 63 R N -0.794 119.704 120.500 -0.004 0.000 2.417 63 R HA -0.085 4.255 4.340 0.000 0.000 0.220 63 R C 1.643 177.917 176.300 -0.044 0.000 1.128 63 R CA 1.214 57.297 56.100 -0.028 0.000 1.048 63 R CB -0.346 29.958 30.300 0.007 0.000 0.835 63 R HN 0.523 nan 8.270 nan 0.000 0.483 64 R N 0.528 121.009 120.500 -0.031 0.000 2.613 64 R HA 0.082 4.422 4.340 0.000 0.000 0.361 64 R C -0.426 175.871 176.300 -0.004 0.000 1.072 64 R CA -0.012 56.073 56.100 -0.025 0.000 1.089 64 R CB 0.294 30.584 30.300 -0.017 0.000 1.343 64 R HN 0.014 nan 8.270 nan 0.000 0.571 65 N N 0.165 118.849 118.700 -0.026 0.000 2.605 65 N HA 0.161 4.901 4.740 0.000 0.000 0.265 65 N C -1.281 174.183 175.510 -0.078 0.000 1.625 65 N CA -0.205 52.815 53.050 -0.051 0.000 0.862 65 N CB 0.457 38.907 38.487 -0.062 0.000 1.415 65 N HN 0.017 nan 8.380 nan 0.000 0.513 66 M N -0.265 119.292 119.600 -0.072 0.000 2.792 66 M HA 0.666 5.146 4.480 0.000 0.000 0.294 66 M C -0.729 175.528 176.300 -0.071 0.000 1.215 66 M CA -1.207 54.040 55.300 -0.089 0.000 0.883 66 M CB 2.004 34.538 32.600 -0.110 0.000 1.620 66 M HN -0.073 nan 8.290 nan 0.000 0.511 67 V N 0.228 120.099 119.914 -0.072 0.000 3.147 67 V HA 0.250 4.370 4.120 0.000 0.000 0.299 67 V C -1.525 174.543 176.094 -0.044 0.000 1.302 67 V CA -0.790 61.479 62.300 -0.052 0.000 1.015 67 V CB 2.473 34.264 31.823 -0.052 0.000 1.086 67 V HN 0.929 nan 8.190 nan 0.000 0.437 68 E N 3.897 124.081 120.200 -0.028 0.000 2.606 68 E HA 0.168 4.518 4.350 0.000 0.000 0.248 68 E C -0.859 175.728 176.600 -0.022 0.000 1.005 68 E CA -0.060 56.329 56.400 -0.019 0.000 0.946 68 E CB 0.856 30.552 29.700 -0.008 0.000 0.928 68 E HN 0.438 nan 8.360 nan 0.000 0.494 69 V N 6.727 126.626 119.914 -0.025 0.000 2.192 69 V HA 0.179 4.299 4.120 0.000 0.000 0.264 69 V C -1.855 174.229 176.094 -0.017 0.000 1.155 69 V CA -1.627 60.657 62.300 -0.027 0.000 1.005 69 V CB 0.334 32.134 31.823 -0.038 0.000 1.201 69 V HN 0.760 nan 8.190 nan 0.000 0.468 70 P HA 0.025 nan 4.420 nan 0.000 0.248 70 P C 0.321 177.619 177.300 -0.003 0.000 1.254 70 P CA 0.500 63.600 63.100 0.001 0.000 1.252 70 P CB 0.452 32.160 31.700 0.014 0.000 1.465 71 L N 2.485 123.705 121.223 -0.006 0.000 2.553 71 L HA 0.240 4.580 4.340 0.000 0.000 0.185 71 L C 0.979 177.848 176.870 -0.001 0.000 1.137 71 L CA -0.216 54.619 54.840 -0.008 0.000 0.919 71 L CB -0.138 41.916 42.059 -0.008 0.000 1.560 71 L HN 0.311 nan 8.230 nan 0.000 0.515 72 Q N -0.150 119.649 119.800 -0.001 0.000 2.913 72 Q HA 0.078 4.418 4.340 0.000 0.000 0.208 72 Q C -0.297 175.703 176.000 0.001 0.000 0.848 72 Q CA 0.137 55.941 55.803 0.003 0.000 1.227 72 Q CB 0.955 29.697 28.738 0.007 0.000 1.647 72 Q HN 0.774 nan 8.270 nan 0.000 0.591 73 N N 1.628 120.330 118.700 0.002 0.000 1.904 73 N HA -0.294 4.446 4.740 0.000 0.000 0.217 73 N C 0.549 176.059 175.510 -0.000 0.000 1.020 73 N CA 1.741 54.792 53.050 0.002 0.000 3.606 73 N CB -1.016 37.472 38.487 0.002 0.000 0.733 73 N HN 0.886 nan 8.380 nan 0.000 0.351 74 G N -0.567 108.231 108.800 -0.003 0.000 4.207 74 G HA2 0.145 4.105 3.960 0.000 0.000 0.222 74 G HA3 0.145 4.105 3.960 0.000 0.000 0.222 74 G C -0.299 174.595 174.900 -0.009 0.000 0.850 74 G CA 0.832 45.929 45.100 -0.005 0.000 1.149 74 G HN 0.628 nan 8.290 nan 0.000 0.751 75 T N -0.129 114.418 114.554 -0.011 0.000 2.551 75 T HA 0.797 5.147 4.350 0.000 0.000 0.249 75 T C -0.178 174.506 174.700 -0.026 0.000 0.851 75 T CA 0.082 62.171 62.100 -0.018 0.000 1.149 75 T CB 0.943 69.801 68.868 -0.016 0.000 1.456 75 T HN 0.806 nan 8.240 nan 0.000 0.514 76 I N -0.211 120.336 120.570 -0.039 0.000 3.133 76 I HA 0.625 4.795 4.170 0.000 0.000 0.311 76 I C -1.866 174.225 176.117 -0.043 0.000 1.072 76 I CA -2.630 58.635 61.300 -0.058 0.000 1.015 76 I CB 1.959 39.893 38.000 -0.110 0.000 1.233 76 I HN 0.379 nan 8.210 nan 0.000 0.473 77 P HA -0.085 nan 4.420 nan 0.000 0.210 77 P C -0.059 177.293 177.300 0.086 0.000 1.192 77 P CA 1.585 64.719 63.100 0.056 0.000 0.913 77 P CB -0.086 31.712 31.700 0.163 0.000 0.774 78 H N -1.062 118.007 119.070 -0.001 0.000 2.824 78 H HA 0.530 5.086 4.556 0.000 0.000 0.345 78 H C -0.784 174.544 175.328 0.000 0.000 1.252 78 H CA -0.958 55.090 56.048 -0.000 0.000 1.246 78 H CB 0.398 30.160 29.762 0.000 0.000 1.908 78 H HN -0.111 nan 8.280 nan 0.000 0.601 79 E N 1.211 121.418 120.200 0.012 0.000 2.081 79 E HA 0.384 4.734 4.350 0.000 0.000 0.281 79 E C -0.632 175.973 176.600 0.007 0.000 0.986 79 E CA -0.665 55.708 56.400 -0.046 0.000 0.796 79 E CB 1.034 30.739 29.700 0.008 0.000 1.085 79 E HN 0.450 nan 8.360 nan 0.000 0.398 80 I N 1.709 122.221 120.570 -0.097 0.000 2.566 80 I HA 0.278 4.448 4.170 0.000 0.000 0.303 80 I C -0.512 175.609 176.117 0.006 0.000 0.983 80 I CA -0.599 60.701 61.300 0.000 0.000 1.235 80 I CB 0.922 38.893 38.000 -0.049 0.000 1.386 80 I HN 0.572 nan 8.210 nan 0.000 0.494 81 E N 6.104 126.323 120.200 0.032 0.000 3.284 81 E HA 0.254 4.604 4.350 0.000 0.000 0.277 81 E C -1.112 175.509 176.600 0.035 0.000 1.218 81 E CA -0.359 56.056 56.400 0.026 0.000 0.925 81 E CB 0.874 30.590 29.700 0.027 0.000 1.409 81 E HN 0.279 nan 8.360 nan 0.000 0.388 82 V N 0.981 120.917 119.914 0.037 0.000 3.214 82 V HA 0.242 4.362 4.120 0.000 0.000 0.306 82 V C 0.369 176.502 176.094 0.064 0.000 1.078 82 V CA -0.156 62.174 62.300 0.050 0.000 1.077 82 V CB 1.264 33.116 31.823 0.049 0.000 1.121 82 V HN 0.456 nan 8.190 nan 0.000 0.468 83 E N 0.762 121.014 120.200 0.086 0.000 2.293 83 E HA 0.471 4.821 4.350 0.000 0.000 0.270 83 E C -1.691 175.022 176.600 0.189 0.000 0.879 83 E CA -0.521 55.942 56.400 0.105 0.000 0.756 83 E CB 2.618 32.354 29.700 0.060 0.000 1.208 83 E HN 0.475 nan 8.360 nan 0.000 0.428 84 F N 2.349 122.303 119.950 0.005 0.000 2.500 84 F HA 0.477 5.004 4.527 0.000 0.000 0.349 84 F C 0.789 176.580 175.800 -0.015 0.000 1.127 84 F CA 0.151 58.156 58.000 0.007 0.000 0.998 84 F CB 0.646 39.660 39.000 0.024 0.000 1.237 84 F HN 0.691 nan 8.300 nan 0.000 0.439 85 G N 4.387 112.923 108.800 -0.440 0.000 3.729 85 G HA2 -0.318 3.642 3.960 0.000 0.000 0.327 85 G HA3 -0.318 3.642 3.960 0.000 0.000 0.327 85 G C 0.795 175.557 174.900 -0.230 0.000 1.293 85 G CA 0.525 45.351 45.100 -0.455 0.000 1.011 85 G HN 1.657 nan 8.290 nan 0.000 0.673 86 A N -0.682 122.014 122.820 -0.206 0.000 2.551 86 A HA 0.709 5.029 4.320 0.000 0.000 0.252 86 A C 0.800 178.347 177.584 -0.063 0.000 1.199 86 A CA 1.469 53.439 52.037 -0.111 0.000 0.972 86 A CB 0.556 19.491 19.000 -0.109 0.000 1.153 86 A HN 1.262 nan 8.150 nan 0.000 0.559 87 S N 0.908 116.581 115.700 -0.045 0.000 2.433 87 S HA 0.482 4.952 4.470 0.000 0.000 0.310 87 S C -0.374 174.261 174.600 0.057 0.000 1.097 87 S CA -0.537 57.675 58.200 0.018 0.000 1.103 87 S CB 1.446 64.679 63.200 0.056 0.000 0.992 87 S HN 0.439 nan 8.310 nan 0.000 0.469 88 K N 3.154 123.578 120.400 0.040 0.000 2.221 88 K HA 0.657 4.977 4.320 0.000 0.000 0.258 88 K C -1.365 175.260 176.600 0.041 0.000 0.944 88 K CA -0.656 55.658 56.287 0.045 0.000 0.823 88 K CB 1.036 33.552 32.500 0.026 0.000 1.113 88 K HN 0.673 nan 8.250 nan 0.000 0.431 89 I N 4.227 124.824 120.570 0.044 0.000 2.533 89 I HA 0.319 4.489 4.170 0.000 0.000 0.290 89 I C -1.507 174.622 176.117 0.020 0.000 1.056 89 I CA -0.988 60.330 61.300 0.030 0.000 1.057 89 I CB 1.942 39.961 38.000 0.031 0.000 1.240 89 I HN 0.368 nan 8.210 nan 0.000 0.423 90 V N 7.865 127.785 119.914 0.011 0.000 2.459 90 V HA 0.491 4.611 4.120 0.000 0.000 0.295 90 V C -0.714 175.376 176.094 -0.005 0.000 1.029 90 V CA -0.556 61.747 62.300 0.005 0.000 0.874 90 V CB 1.776 33.604 31.823 0.007 0.000 0.985 90 V HN 0.417 nan 8.190 nan 0.000 0.438 91 L N 5.774 126.988 121.223 -0.016 0.000 2.362 91 L HA 0.612 4.952 4.340 0.000 0.000 0.275 91 L C -0.154 176.694 176.870 -0.036 0.000 0.998 91 L CA -0.290 54.531 54.840 -0.032 0.000 0.820 91 L CB 1.759 43.786 42.059 -0.054 0.000 1.270 91 L HN 0.488 nan 8.230 nan 0.000 0.415 92 K N 4.401 124.783 120.400 -0.030 0.000 2.471 92 K HA 0.462 4.782 4.320 0.000 0.000 0.252 92 K C -2.610 173.974 176.600 -0.027 0.000 0.938 92 K CA -1.695 54.578 56.287 -0.024 0.000 0.796 92 K CB 2.547 35.041 32.500 -0.009 0.000 1.161 92 K HN 0.264 nan 8.250 nan 0.000 0.425 93 P HA 0.007 nan 4.420 nan 0.000 0.265 93 P C -1.034 176.258 177.300 -0.013 0.000 1.222 93 P CA -0.046 63.039 63.100 -0.026 0.000 0.767 93 P CB 0.864 32.550 31.700 -0.023 0.000 0.801 94 A N 4.127 126.939 122.820 -0.013 0.000 2.312 94 A HA 0.643 4.963 4.320 0.000 0.000 0.326 94 A C 0.380 177.961 177.584 -0.005 0.000 1.172 94 A CA -0.721 51.312 52.037 -0.007 0.000 0.821 94 A CB 0.780 19.775 19.000 -0.007 0.000 1.166 94 A HN 0.605 nan 8.150 nan 0.000 0.493 95 A N 3.788 126.607 122.820 -0.002 0.000 2.498 95 A HA 0.552 4.872 4.320 0.000 0.000 0.239 95 A C -2.077 175.507 177.584 -0.001 0.000 1.068 95 A CA -1.081 50.956 52.037 -0.001 0.000 0.766 95 A CB -0.492 18.509 19.000 0.001 0.000 1.003 95 A HN 0.665 nan 8.150 nan 0.000 0.497 96 P HA 0.196 nan 4.420 nan 0.000 0.266 96 P C 0.663 177.963 177.300 0.000 0.000 1.195 96 P CA 1.445 64.544 63.100 -0.000 0.000 0.768 96 P CB 0.761 32.461 31.700 0.000 0.000 0.838 97 G N 1.419 110.219 108.800 0.000 0.000 2.138 97 G HA2 -0.174 3.786 3.960 0.000 0.000 0.193 97 G HA3 -0.174 3.786 3.960 0.000 0.000 0.193 97 G C 0.565 175.465 174.900 0.000 0.000 0.998 97 G CA 0.332 45.432 45.100 0.001 0.000 0.668 97 G HN 0.516 nan 8.290 nan 0.000 0.516 98 T N -0.873 113.680 114.554 -0.000 0.000 3.151 98 T HA 0.583 4.933 4.350 0.000 0.000 0.239 98 T C 1.548 176.248 174.700 -0.001 0.000 0.979 98 T CA 1.987 64.087 62.100 -0.001 0.000 1.194 98 T CB 0.334 69.201 68.868 -0.002 0.000 0.982 98 T HN 2.135 nan 8.240 nan 0.000 0.428 99 G N 0.560 109.359 108.800 -0.002 0.000 2.466 99 G HA2 -0.000 3.960 3.960 0.000 0.000 0.316 99 G HA3 -0.000 3.960 3.960 0.000 0.000 0.316 99 G C -1.222 173.676 174.900 -0.003 0.000 1.270 99 G CA -0.540 44.559 45.100 -0.001 0.000 0.982 99 G HN 0.480 nan 8.290 nan 0.000 0.506 100 V N 1.454 121.366 119.914 -0.003 0.000 2.555 100 V HA 0.720 4.840 4.120 0.000 0.000 0.302 100 V C 0.323 176.416 176.094 -0.002 0.000 1.038 100 V CA -0.422 61.875 62.300 -0.004 0.000 0.887 100 V CB 1.628 33.448 31.823 -0.005 0.000 0.991 100 V HN 1.248 nan 8.190 nan 0.000 0.434 101 I N 2.376 122.944 120.570 -0.003 0.000 2.476 101 I HA 0.968 5.138 4.170 0.000 0.000 0.281 101 I C -0.493 175.623 176.117 -0.001 0.000 1.040 101 I CA -0.473 60.826 61.300 -0.001 0.000 1.094 101 I CB 0.922 38.921 38.000 -0.001 0.000 1.219 101 I HN 0.689 nan 8.210 nan 0.000 0.450 102 A N 3.735 126.555 122.820 0.000 0.000 2.564 102 A HA 0.858 5.178 4.320 0.000 0.000 0.291 102 A C -0.151 177.435 177.584 0.004 0.000 1.102 102 A CA -0.235 51.803 52.037 0.001 0.000 0.660 102 A CB 0.772 19.772 19.000 -0.001 0.000 1.283 102 A HN 1.050 nan 8.150 nan 0.000 0.430 103 G N -1.059 107.745 108.800 0.006 0.000 2.636 103 G HA2 0.556 4.516 3.960 0.000 0.000 0.246 103 G HA3 0.556 4.516 3.960 0.000 0.000 0.246 103 G C 1.202 176.108 174.900 0.010 0.000 1.216 103 G CA 0.495 45.600 45.100 0.009 0.000 0.854 103 G HN 1.918 nan 8.290 nan 0.000 0.572 104 A N 0.311 123.138 122.820 0.013 0.000 1.927 104 A HA -0.089 4.231 4.320 0.000 0.000 0.220 104 A C 2.524 180.119 177.584 0.017 0.000 1.185 104 A CA 2.192 54.238 52.037 0.015 0.000 0.639 104 A CB -0.661 18.349 19.000 0.018 0.000 0.820 104 A HN 0.541 nan 8.150 nan 0.000 0.451 105 V N 1.155 121.081 119.914 0.020 0.000 2.221 105 V HA -0.153 3.967 4.120 0.000 0.000 0.240 105 V C 0.196 176.299 176.094 0.015 0.000 1.041 105 V CA 2.297 64.611 62.300 0.023 0.000 0.991 105 V CB -1.612 30.227 31.823 0.027 0.000 0.634 105 V HN 0.457 nan 8.190 nan 0.000 0.450 106 P HA -0.279 nan 4.420 nan 0.000 0.216 106 P C 1.624 178.923 177.300 -0.002 0.000 1.154 106 P CA 2.230 65.332 63.100 0.003 0.000 0.865 106 P CB -0.161 31.541 31.700 0.003 0.000 0.789 107 R N 0.660 121.161 120.500 0.001 0.000 2.148 107 R HA -0.204 4.136 4.340 0.000 0.000 0.230 107 R C 2.319 178.618 176.300 -0.002 0.000 1.120 107 R CA 2.443 58.543 56.100 -0.001 0.000 0.902 107 R CB -1.420 28.882 30.300 0.003 0.000 0.839 107 R HN 0.052 nan 8.270 nan 0.000 0.431 108 A N 1.147 123.969 122.820 0.003 0.000 1.901 108 A HA -0.333 3.987 4.320 0.000 0.000 0.227 108 A C 2.293 179.873 177.584 -0.008 0.000 1.551 108 A CA 2.562 54.601 52.037 0.003 0.000 0.769 108 A CB -1.352 17.654 19.000 0.011 0.000 0.845 108 A HN 0.561 nan 8.150 nan 0.000 0.481 109 I N -0.499 120.065 120.570 -0.010 0.000 2.074 109 I HA -0.363 3.807 4.170 0.000 0.000 0.238 109 I C 2.503 178.602 176.117 -0.031 0.000 1.037 109 I CA 2.093 63.377 61.300 -0.026 0.000 1.301 109 I CB -0.572 37.412 38.000 -0.028 0.000 1.016 109 I HN 0.418 nan 8.210 nan 0.000 0.400 110 L N 0.012 121.220 121.223 -0.025 0.000 2.189 110 L HA -0.258 4.082 4.340 0.000 0.000 0.214 110 L C 2.457 179.314 176.870 -0.023 0.000 1.097 110 L CA 1.502 56.326 54.840 -0.026 0.000 0.764 110 L CB -0.583 41.463 42.059 -0.022 0.000 0.900 110 L HN 0.397 nan 8.230 nan 0.000 0.436 111 E N -0.235 119.955 120.200 -0.017 0.000 2.122 111 E HA -0.057 4.293 4.350 0.000 0.000 0.190 111 E C 1.718 178.308 176.600 -0.016 0.000 0.977 111 E CA 0.361 56.753 56.400 -0.013 0.000 0.820 111 E CB 0.104 29.801 29.700 -0.006 0.000 0.770 111 E HN 0.437 nan 8.360 nan 0.000 0.462 112 L N 0.471 121.680 121.223 -0.024 0.000 2.798 112 L HA 0.056 4.396 4.340 0.000 0.000 0.254 112 L C 1.004 177.843 176.870 -0.052 0.000 1.176 112 L CA 0.162 54.980 54.840 -0.035 0.000 0.991 112 L CB -0.262 41.768 42.059 -0.048 0.000 1.225 112 L HN 0.070 nan 8.230 nan 0.000 0.420 113 A N -1.333 121.464 122.820 -0.038 0.000 2.596 113 A HA 0.536 4.856 4.320 0.000 0.000 0.276 113 A C 1.013 178.583 177.584 -0.024 0.000 0.962 113 A CA 0.330 52.343 52.037 -0.040 0.000 1.010 113 A CB 0.290 19.261 19.000 -0.048 0.000 1.220 113 A HN 0.485 nan 8.150 nan 0.000 0.549 114 G N -0.035 108.756 108.800 -0.016 0.000 2.552 114 G HA2 0.029 3.989 3.960 0.000 0.000 0.267 114 G HA3 0.029 3.989 3.960 0.000 0.000 0.267 114 G C 0.487 175.380 174.900 -0.012 0.000 1.174 114 G CA 0.303 45.398 45.100 -0.009 0.000 0.955 114 G HN 1.737 nan 8.290 nan 0.000 0.546 115 V N -0.428 119.479 119.914 -0.013 0.000 4.923 115 V HA -0.213 3.907 4.120 0.000 0.000 0.378 115 V C 1.481 177.568 176.094 -0.011 0.000 0.678 115 V CA 2.235 64.526 62.300 -0.015 0.000 1.503 115 V CB -2.016 29.795 31.823 -0.021 0.000 1.812 115 V HN 1.605 nan 8.190 nan 0.000 0.469 116 T N 0.894 115.443 114.554 -0.008 0.000 3.043 116 T HA 0.072 4.422 4.350 0.000 0.000 0.263 116 T C 0.377 175.074 174.700 -0.005 0.000 1.094 116 T CA 1.449 63.547 62.100 -0.005 0.000 1.127 116 T CB 0.055 68.922 68.868 -0.002 0.000 0.905 116 T HN 0.869 nan 8.240 nan 0.000 0.490 117 D N 0.146 120.542 120.400 -0.008 0.000 2.787 117 D HA 0.682 5.322 4.640 0.000 0.000 0.246 117 D C -1.189 175.104 176.300 -0.012 0.000 1.150 117 D CA -0.443 53.553 54.000 -0.008 0.000 0.864 117 D CB 2.191 42.987 40.800 -0.006 0.000 1.481 117 D HN 0.017 nan 8.370 nan 0.000 0.509 118 I N 1.351 121.914 120.570 -0.012 0.000 2.739 118 I HA 0.236 4.406 4.170 0.000 0.000 0.287 118 I C -2.252 173.857 176.117 -0.012 0.000 1.558 118 I CA -0.278 61.013 61.300 -0.016 0.000 1.050 118 I CB 1.243 39.231 38.000 -0.021 0.000 1.432 118 I HN 0.421 nan 8.210 nan 0.000 0.432 119 L N 7.127 128.342 121.223 -0.013 0.000 2.295 119 L HA 0.846 5.186 4.340 0.000 0.000 0.285 119 L C -0.160 176.704 176.870 -0.010 0.000 1.035 119 L CA -0.278 54.557 54.840 -0.009 0.000 0.806 119 L CB 1.691 43.746 42.059 -0.006 0.000 1.214 119 L HN 0.794 nan 8.230 nan 0.000 0.426 120 T N -0.132 114.418 114.554 -0.007 0.000 2.816 120 T HA 0.737 5.087 4.350 0.000 0.000 0.299 120 T C -0.991 173.709 174.700 -0.001 0.000 1.230 120 T CA -1.023 61.073 62.100 -0.006 0.000 1.007 120 T CB 2.680 71.543 68.868 -0.008 0.000 1.289 120 T HN 0.355 nan 8.240 nan 0.000 0.508 121 K N -0.180 120.221 120.400 0.002 0.000 2.546 121 K HA 0.443 4.763 4.320 0.000 0.000 0.264 121 K C -1.713 174.891 176.600 0.008 0.000 0.937 121 K CA -0.423 55.866 56.287 0.005 0.000 0.833 121 K CB 2.070 34.573 32.500 0.005 0.000 1.378 121 K HN 0.736 nan 8.250 nan 0.000 0.432 122 E N 4.470 124.676 120.200 0.009 0.000 2.063 122 E HA 0.256 4.606 4.350 0.000 0.000 0.265 122 E C -0.145 176.462 176.600 0.012 0.000 0.919 122 E CA -0.399 56.009 56.400 0.013 0.000 0.756 122 E CB 0.823 30.531 29.700 0.013 0.000 1.120 122 E HN 0.375 nan 8.360 nan 0.000 0.414 123 L N 1.033 122.264 121.223 0.014 0.000 2.946 123 L HA 0.382 4.722 4.340 0.000 0.000 0.189 123 L C 1.579 178.454 176.870 0.008 0.000 1.249 123 L CA -0.064 54.782 54.840 0.010 0.000 1.098 123 L CB -0.315 41.750 42.059 0.010 0.000 2.064 123 L HN 0.762 nan 8.230 nan 0.000 0.522 124 G N 0.073 108.875 108.800 0.003 0.000 2.582 124 G HA2 -0.366 3.594 3.960 0.000 0.000 0.369 124 G HA3 -0.366 3.594 3.960 0.000 0.000 0.369 124 G C 0.256 175.152 174.900 -0.007 0.000 1.370 124 G CA 0.450 45.548 45.100 -0.004 0.000 0.955 124 G HN 0.687 nan 8.290 nan 0.000 0.525 125 S N -0.349 115.342 115.700 -0.014 0.000 2.562 125 S HA 0.390 4.860 4.470 0.000 0.000 0.281 125 S C 1.163 175.759 174.600 -0.006 0.000 1.333 125 S CA 0.220 58.409 58.200 -0.019 0.000 1.052 125 S CB 0.538 63.715 63.200 -0.037 0.000 0.884 125 S HN 0.550 nan 8.310 nan 0.000 0.506 126 R N 2.738 123.234 120.500 -0.006 0.000 2.702 126 R HA 0.188 4.528 4.340 0.000 0.000 0.314 126 R C -0.006 176.294 176.300 -0.001 0.000 1.152 126 R CA -0.343 55.758 56.100 0.002 0.000 1.097 126 R CB -0.159 30.143 30.300 0.002 0.000 1.343 126 R HN 0.550 nan 8.270 nan 0.000 0.575 127 N N 2.089 120.783 118.700 -0.011 0.000 2.438 127 N HA -0.005 4.735 4.740 0.000 0.000 0.267 127 N C -1.859 173.644 175.510 -0.012 0.000 1.222 127 N CA -1.500 51.536 53.050 -0.023 0.000 0.930 127 N CB 1.304 39.762 38.487 -0.049 0.000 1.083 127 N HN -0.068 nan 8.380 nan 0.000 0.476 128 P HA -0.211 nan 4.420 nan 0.000 0.209 128 P C 1.634 178.929 177.300 -0.008 0.000 1.167 128 P CA 1.416 64.519 63.100 0.005 0.000 0.941 128 P CB 0.179 31.888 31.700 0.015 0.000 0.787 129 I N -0.998 119.534 120.570 -0.064 0.000 2.093 129 I HA -0.389 3.781 4.170 0.000 0.000 0.239 129 I C 2.067 178.090 176.117 -0.157 0.000 1.026 129 I CA 1.981 63.178 61.300 -0.172 0.000 1.295 129 I CB -0.898 36.880 38.000 -0.370 0.000 1.007 129 I HN 0.032 nan 8.210 nan 0.000 0.401 130 N N 0.472 119.121 118.700 -0.086 0.000 2.166 130 N HA -0.127 4.613 4.740 0.000 0.000 0.186 130 N C 1.758 177.424 175.510 0.261 0.000 1.019 130 N CA 1.240 54.391 53.050 0.167 0.000 0.856 130 N CB -0.218 38.309 38.487 0.068 0.000 0.993 130 N HN 0.314 nan 8.380 nan 0.000 0.426 131 I N 1.195 121.833 120.570 0.113 0.000 2.353 131 I HA -0.112 4.058 4.170 0.000 0.000 0.248 131 I C 2.224 178.381 176.117 0.067 0.000 1.119 131 I CA 0.391 61.748 61.300 0.095 0.000 1.417 131 I CB -1.340 36.691 38.000 0.052 0.000 1.078 131 I HN -0.015 nan 8.210 nan 0.000 0.421 132 A N 0.829 123.690 122.820 0.067 0.000 1.829 132 A HA -0.273 4.047 4.320 0.000 0.000 0.216 132 A C 2.176 179.791 177.584 0.052 0.000 1.207 132 A CA 1.638 53.720 52.037 0.074 0.000 0.622 132 A CB -1.444 17.634 19.000 0.130 0.000 0.846 132 A HN 0.323 nan 8.150 nan 0.000 0.447 133 Y N 0.116 120.259 120.300 -0.262 0.000 2.172 133 Y HA -0.299 4.251 4.550 0.000 0.000 0.280 133 Y C 2.956 178.509 175.900 -0.579 0.000 1.209 133 Y CA 0.838 58.613 58.100 -0.541 0.000 1.171 133 Y CB -1.239 36.585 38.460 -1.060 0.000 0.965 133 Y HN 0.382 nan 8.280 nan 0.000 0.520 134 A N -0.288 122.392 122.820 -0.233 0.000 1.842 134 A HA -0.277 4.043 4.320 0.000 0.000 0.217 134 A C 2.386 179.934 177.584 -0.059 0.000 1.206 134 A CA 2.908 54.904 52.037 -0.069 0.000 0.630 134 A CB -1.441 17.623 19.000 0.108 0.000 0.839 134 A HN 0.454 nan 8.150 nan 0.000 0.447 135 T N 0.577 115.110 114.554 -0.035 0.000 2.592 135 T HA -0.296 4.054 4.350 0.000 0.000 0.267 135 T C 1.977 176.640 174.700 -0.062 0.000 1.060 135 T CA 2.113 64.191 62.100 -0.037 0.000 1.167 135 T CB -0.453 68.398 68.868 -0.028 0.000 0.863 135 T HN 0.357 nan 8.240 nan 0.000 0.431 136 M N 1.151 120.696 119.600 -0.092 0.000 2.151 136 M HA -0.156 4.324 4.480 0.000 0.000 0.256 136 M C 2.345 178.590 176.300 -0.093 0.000 1.072 136 M CA 1.702 56.937 55.300 -0.108 0.000 1.090 136 M CB -1.346 31.155 32.600 -0.164 0.000 1.294 136 M HN 0.222 nan 8.290 nan 0.000 0.415 137 E N 0.145 120.281 120.200 -0.106 0.000 2.114 137 E HA -0.174 4.176 4.350 0.000 0.000 0.199 137 E C 2.083 178.664 176.600 -0.031 0.000 1.008 137 E CA 1.731 58.091 56.400 -0.067 0.000 0.810 137 E CB -0.401 29.265 29.700 -0.057 0.000 0.739 137 E HN 0.570 nan 8.360 nan 0.000 0.456 138 A N 0.823 123.625 122.820 -0.029 0.000 1.908 138 A HA -0.160 4.160 4.320 0.000 0.000 0.218 138 A C 2.395 179.959 177.584 -0.032 0.000 1.181 138 A CA 1.248 53.274 52.037 -0.019 0.000 0.627 138 A CB -0.584 18.403 19.000 -0.022 0.000 0.818 138 A HN 0.189 nan 8.150 nan 0.000 0.445 139 L N -1.317 119.880 121.223 -0.044 0.000 2.049 139 L HA -0.093 4.247 4.340 0.000 0.000 0.203 139 L C 2.710 179.562 176.870 -0.030 0.000 1.074 139 L CA 1.385 56.197 54.840 -0.047 0.000 0.749 139 L CB -0.582 41.445 42.059 -0.053 0.000 0.907 139 L HN 0.465 nan 8.230 nan 0.000 0.439 140 R N 0.991 121.471 120.500 -0.034 0.000 2.185 140 R HA -0.230 4.110 4.340 0.000 0.000 0.247 140 R C 1.180 177.480 176.300 0.000 0.000 1.159 140 R CA 1.646 57.731 56.100 -0.025 0.000 0.988 140 R CB -0.064 30.213 30.300 -0.037 0.000 0.871 140 R HN 0.492 nan 8.270 nan 0.000 0.458 141 Q N 0.331 120.140 119.800 0.014 0.000 2.201 141 Q HA 0.268 4.608 4.340 0.000 0.000 0.236 141 Q C -0.683 175.382 176.000 0.109 0.000 0.857 141 Q CA -0.324 55.508 55.803 0.049 0.000 1.025 141 Q CB 0.786 29.555 28.738 0.051 0.000 1.124 141 Q HN 0.254 nan 8.270 nan 0.000 0.473 142 L N 1.180 122.457 121.223 0.090 0.000 2.357 142 L HA 0.454 4.794 4.340 0.000 0.000 0.273 142 L C 0.073 177.071 176.870 0.214 0.000 1.080 142 L CA -0.537 54.408 54.840 0.176 0.000 0.803 142 L CB 0.761 42.825 42.059 0.009 0.000 1.174 142 L HN 0.078 nan 8.230 nan 0.000 0.443 143 R N 0.770 121.487 120.500 0.360 0.000 2.621 143 R HA 0.463 4.803 4.340 0.000 0.000 0.284 143 R C -0.727 175.645 176.300 0.120 0.000 0.998 143 R CA -0.708 55.469 56.100 0.128 0.000 0.895 143 R CB 2.024 32.325 30.300 0.000 0.000 1.195 143 R HN 0.704 nan 8.270 nan 0.000 0.450 144 T N -2.362 112.230 114.554 0.063 0.000 2.943 144 T HA 0.251 4.601 4.350 0.000 0.000 0.284 144 T C 1.186 175.899 174.700 0.021 0.000 1.015 144 T CA -0.908 61.222 62.100 0.051 0.000 1.042 144 T CB 2.124 71.014 68.868 0.037 0.000 1.055 144 T HN 0.580 nan 8.240 nan 0.000 0.500 145 K N 0.628 121.038 120.400 0.018 0.000 2.242 145 K HA -0.208 4.112 4.320 0.000 0.000 0.206 145 K C 2.003 178.603 176.600 0.001 0.000 1.045 145 K CA 1.541 57.830 56.287 0.004 0.000 0.930 145 K CB -0.793 31.711 32.500 0.007 0.000 0.726 145 K HN 0.721 nan 8.250 nan 0.000 0.462 146 A N 2.376 125.200 122.820 0.006 0.000 1.904 146 A HA -0.225 4.095 4.320 0.000 0.000 0.207 146 A C 1.637 179.222 177.584 0.001 0.000 1.231 146 A CA 2.004 54.044 52.037 0.004 0.000 0.655 146 A CB -1.200 17.805 19.000 0.008 0.000 0.875 146 A HN 0.636 nan 8.150 nan 0.000 0.478 147 D N -0.070 120.333 120.400 0.003 0.000 2.239 147 D HA -0.145 4.495 4.640 0.000 0.000 0.202 147 D C 1.649 177.944 176.300 -0.007 0.000 0.993 147 D CA 1.396 55.396 54.000 0.001 0.000 0.874 147 D CB -1.187 39.616 40.800 0.005 0.000 0.922 147 D HN 0.154 nan 8.370 nan 0.000 0.464 148 V N 1.154 121.061 119.914 -0.012 0.000 2.214 148 V HA -0.254 3.866 4.120 0.000 0.000 0.245 148 V C 2.037 178.119 176.094 -0.021 0.000 1.047 148 V CA 2.278 64.562 62.300 -0.026 0.000 0.998 148 V CB -0.529 31.273 31.823 -0.035 0.000 0.633 148 V HN 0.269 nan 8.190 nan 0.000 0.446 149 E N -0.515 119.676 120.200 -0.015 0.000 2.445 149 E HA -0.015 4.335 4.350 0.000 0.000 0.189 149 E C 1.759 178.354 176.600 -0.008 0.000 1.069 149 E CA -0.170 56.223 56.400 -0.012 0.000 0.871 149 E CB -0.006 29.689 29.700 -0.010 0.000 0.991 149 E HN 0.375 nan 8.360 nan 0.000 0.481 150 R N 0.851 121.347 120.500 -0.007 0.000 2.427 150 R HA 0.150 4.490 4.340 0.000 0.000 0.262 150 R C 1.041 177.338 176.300 -0.005 0.000 0.943 150 R CA 0.101 56.198 56.100 -0.004 0.000 1.081 150 R CB 0.324 30.623 30.300 -0.002 0.000 1.166 150 R HN 0.193 nan 8.270 nan 0.000 0.534 151 L N -1.579 119.639 121.223 -0.008 0.000 2.638 151 L HA 0.260 4.600 4.340 0.000 0.000 0.195 151 L C 1.915 178.780 176.870 -0.008 0.000 1.065 151 L CA -0.174 54.661 54.840 -0.008 0.000 0.859 151 L CB -0.176 41.877 42.059 -0.010 0.000 1.269 151 L HN -0.042 nan 8.230 nan 0.000 0.484 152 R N 1.526 122.019 120.500 -0.011 0.000 2.293 152 R HA -0.143 4.197 4.340 0.000 0.000 0.219 152 R C 1.669 177.965 176.300 -0.008 0.000 1.091 152 R CA 1.019 57.113 56.100 -0.011 0.000 1.004 152 R CB -0.126 30.166 30.300 -0.014 0.000 0.865 152 R HN 0.285 nan 8.270 nan 0.000 0.469 153 K N -0.217 120.179 120.400 -0.007 0.000 2.574 153 K HA 0.068 4.388 4.320 0.000 0.000 0.193 153 K C 1.150 177.747 176.600 -0.004 0.000 1.035 153 K CA 0.972 57.256 56.287 -0.005 0.000 0.982 153 K CB -0.115 32.383 32.500 -0.004 0.000 0.795 153 K HN 0.145 nan 8.250 nan 0.000 0.491 154 G N 0.205 109.002 108.800 -0.004 0.000 4.163 154 G HA2 -0.463 3.497 3.960 0.000 0.000 0.300 154 G HA3 -0.463 3.497 3.960 0.000 0.000 0.300 154 G C 0.217 175.115 174.900 -0.002 0.000 1.488 154 G CA 0.284 45.382 45.100 -0.003 0.000 1.052 154 G HN 0.531 nan 8.290 nan 0.000 0.687 155 E N 0.000 120.199 120.200 -0.002 0.000 2.725 155 E HA 0.000 4.350 4.350 0.000 0.000 0.291 155 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 155 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440