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 2b4j_1_A DATA FIRST_RESID 56 DATA SEQUENCE CSPGIWQLDC THLEGKVILV AVHVASGYIE AEVIPAETGQ ETAYFLLKLA DATA SEQUENCE GRWPVKTVHT DNGSNFTSTT VKAACWWAGI KQEFXXXXXX XXXXVIESMN DATA SEQUENCE KELKKIIGQV RDQAEHLKTA VQMAVFIHNK KXXXXXXXXS AGERIVDIIA DATA SEQUENCE TDI 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 56 C HA 0.000 nan 4.460 nan 0.000 0.325 56 C C 0.000 174.936 174.990 -0.090 0.000 1.270 56 C CA 0.000 58.959 59.018 -0.098 0.000 1.963 56 C CB 0.000 27.664 27.740 -0.127 0.000 2.134 57 S N 2.459 118.121 115.700 -0.063 0.000 2.626 57 S HA 0.186 4.643 4.470 -0.022 0.000 0.303 57 S C -1.668 172.902 174.600 -0.050 0.000 1.256 57 S CA 0.314 58.494 58.200 -0.033 0.000 1.069 57 S CB 0.348 63.546 63.200 -0.003 0.000 0.807 57 S HN 0.779 nan 8.310 nan 0.000 0.500 58 P HA 0.106 nan 4.420 nan 0.000 0.237 58 P C 0.929 178.320 177.300 0.151 0.000 1.178 58 P CA 0.400 63.528 63.100 0.046 0.000 0.766 58 P CB 0.048 31.790 31.700 0.069 0.000 0.876 59 G N -0.604 108.274 108.800 0.130 0.000 3.605 59 G HA2 0.203 4.149 3.960 -0.022 0.000 0.277 59 G HA3 0.203 4.149 3.960 -0.022 0.000 0.277 59 G C 0.046 175.125 174.900 0.298 0.000 1.093 59 G CA -0.040 45.215 45.100 0.259 0.000 0.821 59 G HN 0.054 nan 8.290 nan 0.000 0.532 60 I N 0.678 121.295 120.570 0.078 0.000 2.331 60 I HA 0.492 4.648 4.170 -0.022 0.000 0.292 60 I C -0.889 175.189 176.117 -0.065 0.000 0.998 60 I CA -1.758 59.597 61.300 0.091 0.000 1.267 60 I CB 0.575 38.583 38.000 0.013 0.000 1.386 60 I HN 0.062 nan 8.210 nan 0.000 0.476 61 W N 4.361 125.702 121.300 0.068 0.000 2.844 61 W HA 0.543 5.190 4.660 -0.022 0.000 0.340 61 W C -0.165 176.389 176.519 0.057 0.000 1.093 61 W CA -0.470 56.913 57.345 0.064 0.000 1.212 61 W CB 1.155 30.679 29.460 0.107 0.000 1.422 61 W HN 0.349 nan 8.180 nan 0.000 0.515 62 Q N 1.791 121.722 119.800 0.219 0.000 2.282 62 Q HA 0.631 4.958 4.340 -0.022 0.000 0.260 62 Q C -1.316 174.749 176.000 0.107 0.000 0.964 62 Q CA -1.137 54.733 55.803 0.113 0.000 0.880 62 Q CB 2.223 30.968 28.738 0.012 0.000 1.286 62 Q HN 0.254 nan 8.270 nan 0.000 0.445 63 L N 2.849 124.049 121.223 -0.038 0.000 2.362 63 L HA 0.527 4.854 4.340 -0.022 0.000 0.271 63 L C -0.751 175.962 176.870 -0.261 0.000 1.002 63 L CA -0.142 54.635 54.840 -0.105 0.000 0.818 63 L CB 1.803 43.777 42.059 -0.142 0.000 1.298 63 L HN 0.722 nan 8.230 nan 0.000 0.420 64 D N 1.283 121.648 120.400 -0.058 0.000 2.639 64 D HA 0.303 4.930 4.640 -0.022 0.000 0.271 64 D C -1.616 174.771 176.300 0.146 0.000 1.254 64 D CA -0.379 53.666 54.000 0.075 0.000 0.810 64 D CB 1.557 42.367 40.800 0.016 0.000 1.351 64 D HN 0.415 nan 8.370 nan 0.000 0.427 65 C N 0.280 119.673 119.300 0.155 0.000 2.382 65 C HA 0.854 5.301 4.460 -0.022 0.000 0.327 65 C C 0.364 175.256 174.990 -0.164 0.000 1.250 65 C CA -0.225 58.759 59.018 -0.056 0.000 1.707 65 C CB 0.960 28.638 27.740 -0.103 0.000 2.272 65 C HN 0.621 nan 8.230 nan 0.000 0.506 66 T N 0.640 115.032 114.554 -0.271 0.000 2.888 66 T HA 0.625 4.962 4.350 -0.022 0.000 0.288 66 T C -1.429 172.963 174.700 -0.514 0.000 1.063 66 T CA -0.336 61.600 62.100 -0.273 0.000 1.010 66 T CB 0.897 69.709 68.868 -0.094 0.000 1.214 66 T HN 0.811 nan 8.240 nan 0.000 0.533 67 H N 0.240 119.317 119.070 0.011 0.000 2.690 67 H HA 0.800 5.339 4.556 -0.028 0.000 0.368 67 H C -0.854 174.480 175.328 0.011 0.000 1.150 67 H CA -0.696 55.358 56.048 0.009 0.000 1.174 67 H CB 1.615 31.381 29.762 0.008 0.000 1.684 67 H HN 0.329 nan 8.280 nan 0.000 0.538 68 L N 1.413 122.711 121.223 0.125 0.000 2.549 68 L HA 0.201 4.527 4.340 -0.022 0.000 0.259 68 L C -0.437 176.475 176.870 0.070 0.000 0.934 68 L CA -0.516 54.371 54.840 0.077 0.000 0.865 68 L CB 1.993 44.081 42.059 0.048 0.000 1.352 68 L HN 0.926 nan 8.230 nan 0.000 0.410 69 E N 2.142 122.375 120.200 0.055 0.000 2.586 69 E HA -0.268 4.069 4.350 -0.022 0.000 0.259 69 E C 0.917 177.546 176.600 0.048 0.000 1.107 69 E CA 0.718 57.145 56.400 0.045 0.000 0.754 69 E CB -1.105 28.621 29.700 0.042 0.000 1.335 69 E HN 1.148 nan 8.360 nan 0.000 0.411 70 G N -0.110 108.722 108.800 0.053 0.000 2.168 70 G HA2 -0.373 3.573 3.960 -0.022 0.000 0.263 70 G HA3 -0.373 3.573 3.960 -0.022 0.000 0.263 70 G C 0.153 175.094 174.900 0.070 0.000 0.977 70 G CA 1.021 46.149 45.100 0.045 0.000 0.659 70 G HN 0.275 nan 8.290 nan 0.000 0.533 71 K N -0.418 120.037 120.400 0.091 0.000 2.221 71 K HA 0.698 5.005 4.320 -0.022 0.000 0.243 71 K C -0.167 176.508 176.600 0.124 0.000 0.968 71 K CA -0.631 55.709 56.287 0.089 0.000 0.846 71 K CB 2.951 35.487 32.500 0.060 0.000 1.141 71 K HN 0.446 nan 8.250 nan 0.000 0.434 72 V N 2.883 122.849 119.914 0.085 0.000 2.427 72 V HA 0.486 4.592 4.120 -0.022 0.000 0.286 72 V C -0.776 175.278 176.094 -0.068 0.000 1.034 72 V CA -0.542 61.749 62.300 -0.016 0.000 0.893 72 V CB 0.594 32.421 31.823 0.006 0.000 0.982 72 V HN 0.590 nan 8.190 nan 0.000 0.452 73 I N 7.174 127.662 120.570 -0.136 0.000 2.355 73 I HA 0.366 4.522 4.170 -0.022 0.000 0.288 73 I C -0.600 175.426 176.117 -0.153 0.000 0.999 73 I CA -0.714 60.525 61.300 -0.101 0.000 1.163 73 I CB 1.662 39.621 38.000 -0.068 0.000 1.316 73 I HN 0.533 nan 8.210 nan 0.000 0.454 74 L N 8.953 130.064 121.223 -0.187 0.000 2.290 74 L HA 0.474 4.801 4.340 -0.022 0.000 0.284 74 L C -0.505 176.169 176.870 -0.328 0.000 1.078 74 L CA 0.013 54.663 54.840 -0.316 0.000 0.815 74 L CB 1.165 42.895 42.059 -0.550 0.000 1.162 74 L HN 0.306 nan 8.230 nan 0.000 0.435 75 V N 5.075 124.872 119.914 -0.195 0.000 2.495 75 V HA 0.844 4.951 4.120 -0.022 0.000 0.298 75 V C 0.083 176.193 176.094 0.026 0.000 1.031 75 V CA -0.501 61.761 62.300 -0.063 0.000 0.871 75 V CB 1.227 33.026 31.823 -0.039 0.000 0.988 75 V HN 0.976 nan 8.190 nan 0.000 0.432 76 A N 4.396 127.348 122.820 0.220 0.000 2.331 76 A HA 0.895 5.202 4.320 -0.022 0.000 0.320 76 A C -0.925 176.895 177.584 0.394 0.000 1.138 76 A CA -0.566 51.707 52.037 0.393 0.000 0.790 76 A CB 1.650 21.024 19.000 0.623 0.000 1.206 76 A HN 0.693 nan 8.150 nan 0.000 0.470 77 V N 3.440 123.560 119.914 0.343 0.000 2.487 77 V HA 0.268 4.374 4.120 -0.022 0.000 0.298 77 V C -0.026 176.033 176.094 -0.059 0.000 1.028 77 V CA -0.603 61.779 62.300 0.135 0.000 0.860 77 V CB 1.573 33.397 31.823 0.002 0.000 0.991 77 V HN 0.966 nan 8.190 nan 0.000 0.427 78 H N 4.343 123.068 119.070 -0.575 0.000 2.934 78 H HA 0.211 4.753 4.556 -0.023 0.000 0.273 78 H C 0.641 175.620 175.328 -0.582 0.000 1.121 78 H CA -0.168 55.147 56.048 -1.222 0.000 1.451 78 H CB 1.658 30.481 29.762 -1.564 0.000 1.469 78 H HN 0.508 nan 8.280 nan 0.000 0.476 79 V N 5.393 124.832 119.914 -0.792 0.000 2.343 79 V HA -0.295 3.812 4.120 -0.022 0.000 0.247 79 V C 2.695 178.513 176.094 -0.460 0.000 1.051 79 V CA 2.019 64.034 62.300 -0.476 0.000 1.036 79 V CB -1.018 30.597 31.823 -0.346 0.000 0.654 79 V HN 0.867 nan 8.190 nan 0.000 0.451 80 A N 0.446 122.866 122.820 -0.666 0.000 1.978 80 A HA -0.198 4.108 4.320 -0.022 0.000 0.220 80 A C 2.436 179.888 177.584 -0.220 0.000 1.170 80 A CA 2.477 54.280 52.037 -0.389 0.000 0.636 80 A CB -0.459 18.330 19.000 -0.351 0.000 0.810 80 A HN 0.710 nan 8.150 nan 0.000 0.448 81 S N -3.465 112.131 115.700 -0.173 0.000 2.506 81 S HA 0.414 4.870 4.470 -0.022 0.000 0.219 81 S C 1.500 176.101 174.600 0.000 0.000 1.031 81 S CA 1.151 59.349 58.200 -0.004 0.000 0.911 81 S CB 0.072 63.335 63.200 0.105 0.000 0.812 81 S HN 1.910 nan 8.310 nan 0.000 0.497 82 G N 0.689 109.476 108.800 -0.021 0.000 2.159 82 G HA2 -0.333 3.613 3.960 -0.022 0.000 0.256 82 G HA3 -0.333 3.613 3.960 -0.022 0.000 0.256 82 G C -0.076 174.927 174.900 0.171 0.000 0.977 82 G CA 0.267 45.397 45.100 0.049 0.000 0.652 82 G HN 0.805 nan 8.290 nan 0.000 0.531 83 Y N 1.836 122.126 120.300 -0.016 0.000 2.597 83 Y HA 0.454 4.991 4.550 -0.022 0.000 0.336 83 Y C 0.858 176.781 175.900 0.039 0.000 1.216 83 Y CA 0.303 58.400 58.100 -0.004 0.000 1.463 83 Y CB 0.299 38.640 38.460 -0.198 0.000 1.303 83 Y HN 0.598 nan 8.280 nan 0.000 0.576 84 I N 2.613 122.887 120.570 -0.494 0.000 2.892 84 I HA 0.665 4.821 4.170 -0.022 0.000 0.306 84 I C -1.413 174.463 176.117 -0.402 0.000 1.078 84 I CA -1.021 60.092 61.300 -0.311 0.000 1.032 84 I CB 2.560 40.413 38.000 -0.245 0.000 1.229 84 I HN 0.596 nan 8.210 nan 0.000 0.435 85 E N 2.921 123.147 120.200 0.044 0.000 2.288 85 E HA 0.817 5.154 4.350 -0.022 0.000 0.268 85 E C -1.294 175.478 176.600 0.286 0.000 0.885 85 E CA -1.245 55.262 56.400 0.178 0.000 0.767 85 E CB 2.579 32.462 29.700 0.305 0.000 1.220 85 E HN 0.893 nan 8.360 nan 0.000 0.427 86 A N 2.127 125.109 122.820 0.270 0.000 2.589 86 A HA 0.619 4.925 4.320 -0.022 0.000 0.296 86 A C -1.447 176.275 177.584 0.230 0.000 1.062 86 A CA -0.576 51.586 52.037 0.208 0.000 0.686 86 A CB 2.084 21.127 19.000 0.071 0.000 1.282 86 A HN 0.606 nan 8.150 nan 0.000 0.404 87 E N 0.725 121.029 120.200 0.172 0.000 2.352 87 E HA 0.485 4.821 4.350 -0.022 0.000 0.280 87 E C -1.453 175.189 176.600 0.069 0.000 0.930 87 E CA -0.673 55.824 56.400 0.161 0.000 0.765 87 E CB 2.248 32.117 29.700 0.282 0.000 1.219 87 E HN 0.550 nan 8.360 nan 0.000 0.434 88 V N 4.901 124.854 119.914 0.064 0.000 2.529 88 V HA 0.111 4.217 4.120 -0.022 0.000 0.292 88 V C 0.469 176.594 176.094 0.053 0.000 1.028 88 V CA 0.456 62.781 62.300 0.041 0.000 1.074 88 V CB -0.253 31.598 31.823 0.046 0.000 0.958 88 V HN 0.425 nan 8.190 nan 0.000 0.481 89 I N 4.059 124.646 120.570 0.028 0.000 2.603 89 I HA 0.540 4.697 4.170 -0.022 0.000 0.300 89 I C -1.547 174.585 176.117 0.026 0.000 1.017 89 I CA -2.401 58.923 61.300 0.040 0.000 1.098 89 I CB 2.070 40.085 38.000 0.024 0.000 1.279 89 I HN 0.320 nan 8.210 nan 0.000 0.437 90 P HA -0.012 nan 4.420 nan 0.000 0.219 90 P C 0.274 177.581 177.300 0.010 0.000 1.146 90 P CA 1.095 64.204 63.100 0.015 0.000 0.808 90 P CB 0.213 31.917 31.700 0.007 0.000 0.779 91 A N -0.838 121.985 122.820 0.005 0.000 2.605 91 A HA 0.354 4.661 4.320 -0.022 0.000 0.294 91 A C -1.045 176.528 177.584 -0.017 0.000 1.062 91 A CA -0.607 51.429 52.037 -0.001 0.000 0.682 91 A CB 0.662 19.657 19.000 -0.008 0.000 1.278 91 A HN -0.097 nan 8.150 nan 0.000 0.410 92 E N 1.493 121.681 120.200 -0.019 0.000 1.892 92 E HA 0.388 4.725 4.350 -0.022 0.000 0.271 92 E C 0.042 176.585 176.600 -0.095 0.000 1.146 92 E CA 0.251 56.615 56.400 -0.060 0.000 1.096 92 E CB -0.024 29.672 29.700 -0.008 0.000 1.155 92 E HN 0.713 nan 8.360 nan 0.000 0.458 93 T N -1.891 112.604 114.554 -0.098 0.000 2.901 93 T HA 0.450 4.786 4.350 -0.022 0.000 0.293 93 T C 1.255 175.899 174.700 -0.093 0.000 1.084 93 T CA -0.465 61.585 62.100 -0.083 0.000 1.008 93 T CB 1.575 70.418 68.868 -0.042 0.000 1.170 93 T HN 0.124 nan 8.240 nan 0.000 0.509 94 G N 0.236 108.997 108.800 -0.064 0.000 2.469 94 G HA2 -0.269 3.677 3.960 -0.022 0.000 0.219 94 G HA3 -0.269 3.677 3.960 -0.022 0.000 0.219 94 G C 1.326 176.239 174.900 0.022 0.000 1.150 94 G CA 1.348 46.436 45.100 -0.019 0.000 0.763 94 G HN 0.757 nan 8.290 nan 0.000 0.561 95 Q N 0.486 120.295 119.800 0.016 0.000 2.061 95 Q HA -0.105 4.222 4.340 -0.022 0.000 0.204 95 Q C 2.425 178.472 176.000 0.078 0.000 0.984 95 Q CA 1.757 57.581 55.803 0.035 0.000 0.846 95 Q CB -0.373 28.365 28.738 0.000 0.000 0.902 95 Q HN 0.433 nan 8.270 nan 0.000 0.421 96 E N -0.642 119.592 120.200 0.057 0.000 2.106 96 E HA -0.107 4.229 4.350 -0.022 0.000 0.192 96 E C 2.007 178.705 176.600 0.162 0.000 0.984 96 E CA 1.647 58.115 56.400 0.113 0.000 0.806 96 E CB -0.379 29.352 29.700 0.052 0.000 0.750 96 E HN 0.446 nan 8.360 nan 0.000 0.458 97 T N 1.192 115.793 114.554 0.079 0.000 2.777 97 T HA -0.077 4.259 4.350 -0.022 0.000 0.266 97 T C 1.954 176.787 174.700 0.222 0.000 1.040 97 T CA 1.388 63.553 62.100 0.109 0.000 1.141 97 T CB -0.177 68.682 68.868 -0.016 0.000 0.868 97 T HN 0.257 nan 8.240 nan 0.000 0.444 98 A N 0.604 123.535 122.820 0.184 0.000 1.902 98 A HA -0.098 4.209 4.320 -0.022 0.000 0.217 98 A C 2.113 179.821 177.584 0.207 0.000 1.181 98 A CA 1.471 53.620 52.037 0.187 0.000 0.623 98 A CB -0.989 18.100 19.000 0.148 0.000 0.818 98 A HN 0.548 nan 8.150 nan 0.000 0.443 99 Y N -0.783 119.570 120.300 0.089 0.000 2.145 99 Y HA -0.196 4.339 4.550 -0.024 0.000 0.286 99 Y C 2.009 177.965 175.900 0.093 0.000 1.145 99 Y CA 1.605 59.741 58.100 0.059 0.000 1.148 99 Y CB -0.760 37.729 38.460 0.048 0.000 0.981 99 Y HN 0.349 nan 8.280 nan 0.000 0.507 100 F N -0.062 119.866 119.950 -0.037 0.000 2.120 100 F HA -0.280 4.231 4.527 -0.027 0.000 0.300 100 F C 2.102 177.847 175.800 -0.091 0.000 1.095 100 F CA 1.845 59.788 58.000 -0.095 0.000 1.249 100 F CB -0.476 38.537 39.000 0.021 0.000 0.995 100 F HN 0.082 nan 8.300 nan 0.000 0.480 101 L N -0.342 121.002 121.223 0.201 0.000 2.093 101 L HA -0.211 4.115 4.340 -0.022 0.000 0.208 101 L C 2.378 179.213 176.870 -0.059 0.000 1.085 101 L CA 0.938 55.827 54.840 0.082 0.000 0.755 101 L CB -0.500 41.657 42.059 0.164 0.000 0.904 101 L HN 0.240 nan 8.230 nan 0.000 0.435 102 L N -0.543 120.650 121.223 -0.051 0.000 2.046 102 L HA -0.258 4.068 4.340 -0.022 0.000 0.208 102 L C 2.603 179.365 176.870 -0.181 0.000 1.077 102 L CA 1.389 56.178 54.840 -0.085 0.000 0.747 102 L CB -0.495 41.510 42.059 -0.090 0.000 0.896 102 L HN 0.222 nan 8.230 nan 0.000 0.432 103 K N -0.142 120.067 120.400 -0.318 0.000 2.026 103 K HA -0.222 4.085 4.320 -0.022 0.000 0.208 103 K C 2.072 178.478 176.600 -0.324 0.000 1.048 103 K CA 1.314 57.384 56.287 -0.361 0.000 0.929 103 K CB -0.336 31.865 32.500 -0.499 0.000 0.713 103 K HN 0.078 nan 8.250 nan 0.000 0.439 104 L N 1.132 122.120 121.223 -0.391 0.000 2.012 104 L HA -0.169 4.158 4.340 -0.022 0.000 0.210 104 L C 2.237 178.970 176.870 -0.228 0.000 1.073 104 L CA 1.845 56.480 54.840 -0.342 0.000 0.748 104 L CB -0.599 41.188 42.059 -0.453 0.000 0.891 104 L HN 0.145 nan 8.230 nan 0.000 0.431 105 A N -0.763 121.945 122.820 -0.186 0.000 1.978 105 A HA -0.101 4.206 4.320 -0.022 0.000 0.220 105 A C 2.249 179.790 177.584 -0.073 0.000 1.170 105 A CA 1.530 53.506 52.037 -0.101 0.000 0.636 105 A CB -1.454 17.527 19.000 -0.031 0.000 0.810 105 A HN 0.538 nan 8.150 nan 0.000 0.448 106 G N -1.410 107.330 108.800 -0.099 0.000 2.650 106 G HA2 -0.046 3.900 3.960 -0.022 0.000 0.214 106 G HA3 -0.046 3.900 3.960 -0.022 0.000 0.214 106 G C 1.674 176.469 174.900 -0.176 0.000 1.136 106 G CA 0.481 45.524 45.100 -0.096 0.000 0.789 106 G HN 0.535 nan 8.290 nan 0.000 0.536 107 R N -1.615 118.725 120.500 -0.266 0.000 2.128 107 R HA 0.167 4.493 4.340 -0.022 0.000 0.211 107 R C 0.141 176.044 176.300 -0.662 0.000 1.067 107 R CA 0.249 56.036 56.100 -0.521 0.000 1.010 107 R CB 0.266 30.147 30.300 -0.697 0.000 0.922 107 R HN 0.396 nan 8.270 nan 0.000 0.457 108 W N 0.611 121.856 121.300 -0.091 0.000 2.992 108 W HA 0.364 5.009 4.660 -0.025 0.000 0.342 108 W C -2.324 174.192 176.519 -0.005 0.000 1.176 108 W CA -2.411 54.918 57.345 -0.026 0.000 1.118 108 W CB 0.610 30.113 29.460 0.071 0.000 1.457 108 W HN -0.239 nan 8.180 nan 0.000 0.573 109 P HA 0.187 nan 4.420 nan 0.000 0.286 109 P C -0.823 176.673 177.300 0.327 0.000 1.321 109 P CA 0.045 63.291 63.100 0.243 0.000 0.790 109 P CB 0.793 32.617 31.700 0.207 0.000 0.897 110 V N 5.964 125.976 119.914 0.162 0.000 2.311 110 V HA 0.202 4.308 4.120 -0.022 0.000 0.275 110 V C 1.206 177.372 176.094 0.120 0.000 1.022 110 V CA -0.168 62.196 62.300 0.105 0.000 0.830 110 V CB 1.336 33.047 31.823 -0.188 0.000 1.012 110 V HN 0.447 nan 8.190 nan 0.000 0.452 111 K N 2.012 122.524 120.400 0.187 0.000 2.262 111 K HA 0.240 4.547 4.320 -0.022 0.000 0.200 111 K C 0.329 176.974 176.600 0.076 0.000 1.058 111 K CA 0.619 56.970 56.287 0.107 0.000 0.974 111 K CB 0.746 33.307 32.500 0.103 0.000 0.910 111 K HN 0.582 nan 8.250 nan 0.000 0.484 112 T N 1.846 116.467 114.554 0.113 0.000 2.921 112 T HA 0.328 4.664 4.350 -0.022 0.000 0.297 112 T C -0.891 173.844 174.700 0.059 0.000 1.013 112 T CA -0.782 61.327 62.100 0.015 0.000 0.990 112 T CB 2.356 71.201 68.868 -0.039 0.000 1.023 112 T HN -0.007 nan 8.240 nan 0.000 0.447 113 V N 0.922 120.796 119.914 -0.067 0.000 2.448 113 V HA 0.596 4.702 4.120 -0.022 0.000 0.295 113 V C -0.591 175.362 176.094 -0.235 0.000 1.025 113 V CA -0.740 61.542 62.300 -0.030 0.000 0.859 113 V CB 1.185 33.014 31.823 0.009 0.000 0.988 113 V HN 0.888 nan 8.190 nan 0.000 0.431 114 H N 4.212 123.223 119.070 -0.098 0.000 2.517 114 H HA 0.671 5.213 4.556 -0.023 0.000 0.317 114 H C 0.282 175.471 175.328 -0.231 0.000 1.080 114 H CA 0.354 56.301 56.048 -0.168 0.000 1.301 114 H CB 2.087 31.786 29.762 -0.104 0.000 1.425 114 H HN 1.031 nan 8.280 nan 0.000 0.471 115 T N -0.180 114.248 114.554 -0.211 0.000 2.864 115 T HA 0.290 4.627 4.350 -0.022 0.000 0.289 115 T C -0.028 174.638 174.700 -0.057 0.000 1.082 115 T CA -1.142 60.759 62.100 -0.332 0.000 1.009 115 T CB 1.882 70.344 68.868 -0.676 0.000 1.234 115 T HN 0.499 nan 8.240 nan 0.000 0.526 116 D N -0.161 120.228 120.400 -0.019 0.000 2.440 116 D HA 0.202 4.829 4.640 -0.022 0.000 0.269 116 D C 0.463 176.964 176.300 0.336 0.000 1.249 116 D CA -0.721 53.380 54.000 0.168 0.000 1.055 116 D CB 0.009 40.899 40.800 0.150 0.000 1.104 116 D HN 0.653 nan 8.370 nan 0.000 0.561 117 N N -1.640 117.207 118.700 0.245 0.000 2.383 117 N HA 0.164 4.890 4.740 -0.022 0.000 0.192 117 N C 0.446 176.038 175.510 0.136 0.000 1.141 117 N CA -0.310 52.828 53.050 0.147 0.000 0.851 117 N CB 0.219 38.746 38.487 0.066 0.000 0.976 117 N HN 0.493 nan 8.380 nan 0.000 0.465 118 G N 0.141 109.094 108.800 0.254 0.000 2.559 118 G HA2 -0.034 3.913 3.960 -0.022 0.000 0.235 118 G HA3 -0.034 3.913 3.960 -0.022 0.000 0.235 118 G C 0.965 175.927 174.900 0.104 0.000 1.266 118 G CA -0.313 44.893 45.100 0.176 0.000 0.847 118 G HN 0.250 nan 8.290 nan 0.000 0.583 119 S N 0.643 116.351 115.700 0.012 0.000 2.453 119 S HA -0.154 4.302 4.470 -0.022 0.000 0.231 119 S C 1.935 176.506 174.600 -0.049 0.000 1.005 119 S CA 1.016 59.205 58.200 -0.018 0.000 0.949 119 S CB -0.258 62.926 63.200 -0.027 0.000 0.774 119 S HN 0.781 nan 8.310 nan 0.000 0.510 120 N N 1.105 119.714 118.700 -0.152 0.000 2.381 120 N HA -0.077 4.649 4.740 -0.022 0.000 0.182 120 N C 1.024 176.374 175.510 -0.267 0.000 1.025 120 N CA 0.909 53.796 53.050 -0.271 0.000 0.888 120 N CB -0.662 37.554 38.487 -0.452 0.000 0.965 120 N HN 0.484 nan 8.380 nan 0.000 0.438 121 F N 1.395 121.411 119.950 0.111 0.000 2.446 121 F HA 0.130 4.646 4.527 -0.019 0.000 0.292 121 F C 2.529 178.489 175.800 0.267 0.000 1.096 121 F CA 1.136 59.259 58.000 0.204 0.000 1.438 121 F CB -0.590 38.567 39.000 0.261 0.000 1.107 121 F HN 0.158 nan 8.300 nan 0.000 0.546 122 T N -3.621 111.071 114.554 0.230 0.000 3.081 122 T HA 0.084 4.420 4.350 -0.022 0.000 0.250 122 T C 1.043 175.764 174.700 0.035 0.000 1.100 122 T CA 0.163 62.263 62.100 0.000 0.000 1.038 122 T CB -0.504 68.193 68.868 -0.285 0.000 0.962 122 T HN 0.030 nan 8.240 nan 0.000 0.516 123 S N 2.606 118.342 115.700 0.059 0.000 2.643 123 S HA -0.017 4.440 4.470 -0.022 0.000 0.310 123 S C 1.767 176.412 174.600 0.074 0.000 1.253 123 S CA 0.605 58.832 58.200 0.045 0.000 1.047 123 S CB 0.300 63.523 63.200 0.039 0.000 0.767 123 S HN 0.694 nan 8.310 nan 0.000 0.498 124 T N 1.574 116.157 114.554 0.049 0.000 2.977 124 T HA -0.124 4.213 4.350 -0.022 0.000 0.271 124 T C 1.993 176.740 174.700 0.078 0.000 1.105 124 T CA 1.628 63.763 62.100 0.058 0.000 1.116 124 T CB -0.873 68.010 68.868 0.026 0.000 0.878 124 T HN 0.801 nan 8.240 nan 0.000 0.509 125 T N 0.491 115.087 114.554 0.072 0.000 2.821 125 T HA -0.041 4.296 4.350 -0.022 0.000 0.267 125 T C 1.952 176.728 174.700 0.127 0.000 1.046 125 T CA 1.088 63.240 62.100 0.086 0.000 1.139 125 T CB -0.751 68.152 68.868 0.059 0.000 0.871 125 T HN 0.259 nan 8.240 nan 0.000 0.454 126 V N 1.586 121.584 119.914 0.141 0.000 2.358 126 V HA -0.099 4.008 4.120 -0.022 0.000 0.246 126 V C 2.798 179.022 176.094 0.216 0.000 1.047 126 V CA 1.977 64.391 62.300 0.191 0.000 1.035 126 V CB -0.539 31.423 31.823 0.232 0.000 0.658 126 V HN 0.538 nan 8.190 nan 0.000 0.452 127 K N 0.311 120.838 120.400 0.212 0.000 2.063 127 K HA -0.190 4.116 4.320 -0.022 0.000 0.208 127 K C 2.274 179.029 176.600 0.259 0.000 1.048 127 K CA 1.599 58.021 56.287 0.224 0.000 0.928 127 K CB -0.421 32.187 32.500 0.181 0.000 0.713 127 K HN 0.492 nan 8.250 nan 0.000 0.442 128 A N 1.537 124.499 122.820 0.235 0.000 1.898 128 A HA -0.074 4.233 4.320 -0.022 0.000 0.216 128 A C 2.402 180.247 177.584 0.435 0.000 1.181 128 A CA 1.699 53.931 52.037 0.326 0.000 0.620 128 A CB -0.635 18.495 19.000 0.216 0.000 0.819 128 A HN 0.326 nan 8.150 nan 0.000 0.442 129 A N -0.791 122.206 122.820 0.295 0.000 1.877 129 A HA -0.194 4.113 4.320 -0.022 0.000 0.216 129 A C 2.320 180.078 177.584 0.290 0.000 1.186 129 A CA 1.758 53.956 52.037 0.267 0.000 0.620 129 A CB -1.340 17.767 19.000 0.178 0.000 0.822 129 A HN 0.605 nan 8.150 nan 0.000 0.443 130 C N -2.677 116.777 119.300 0.256 0.000 2.429 130 C HA -0.142 4.304 4.460 -0.022 0.000 0.277 130 C C 2.360 177.485 174.990 0.225 0.000 1.262 130 C CA 0.619 59.760 59.018 0.206 0.000 1.733 130 C CB -1.669 26.176 27.740 0.175 0.000 2.010 130 C HN 0.889 nan 8.230 nan 0.000 0.483 131 W N 0.228 121.606 121.300 0.130 0.000 2.335 131 W HA -0.226 4.419 4.660 -0.024 0.000 0.311 131 W C 2.469 179.058 176.519 0.117 0.000 1.213 131 W CA 1.735 59.143 57.345 0.105 0.000 1.274 131 W CB -0.823 28.702 29.460 0.109 0.000 1.148 131 W HN 0.528 nan 8.180 nan 0.000 0.498 132 W N 0.944 122.156 121.300 -0.148 0.000 2.358 132 W HA -0.104 4.545 4.660 -0.019 0.000 0.303 132 W C 2.196 178.500 176.519 -0.357 0.000 1.208 132 W CA 3.128 60.184 57.345 -0.481 0.000 1.274 132 W CB -0.545 28.849 29.460 -0.110 0.000 1.138 132 W HN -0.037 nan 8.180 nan 0.000 0.515 133 A N -0.270 122.617 122.820 0.111 0.000 2.275 133 A HA 0.406 4.712 4.320 -0.022 0.000 0.212 133 A C 1.447 178.961 177.584 -0.117 0.000 1.201 133 A CA 0.710 52.773 52.037 0.043 0.000 0.843 133 A CB -1.075 18.054 19.000 0.214 0.000 0.873 133 A HN 0.815 nan 8.150 nan 0.000 0.492 134 G N -0.226 108.469 108.800 -0.176 0.000 2.246 134 G HA2 -0.219 3.728 3.960 -0.022 0.000 0.273 134 G HA3 -0.219 3.728 3.960 -0.022 0.000 0.273 134 G C -0.100 174.776 174.900 -0.040 0.000 1.055 134 G CA 0.434 45.451 45.100 -0.138 0.000 0.851 134 G HN 0.493 nan 8.290 nan 0.000 0.500 135 I N -0.274 120.300 120.570 0.007 0.000 2.377 135 I HA 0.374 4.530 4.170 -0.022 0.000 0.293 135 I C 0.534 176.667 176.117 0.028 0.000 0.987 135 I CA -0.873 60.442 61.300 0.024 0.000 1.185 135 I CB 1.754 39.777 38.000 0.039 0.000 1.341 135 I HN 0.076 nan 8.210 nan 0.000 0.455 136 K N 5.773 126.172 120.400 -0.000 0.000 2.205 136 K HA 0.330 4.637 4.320 -0.022 0.000 0.279 136 K C -0.718 175.814 176.600 -0.113 0.000 1.027 136 K CA -0.408 55.861 56.287 -0.031 0.000 0.932 136 K CB 0.880 33.356 32.500 -0.040 0.000 1.032 136 K HN 0.518 nan 8.250 nan 0.000 0.466 137 Q N 2.527 122.234 119.800 -0.155 0.000 2.282 137 Q HA 0.249 4.576 4.340 -0.022 0.000 0.260 137 Q C -1.081 174.597 176.000 -0.537 0.000 0.964 137 Q CA -0.617 54.958 55.803 -0.381 0.000 0.880 137 Q CB 2.173 30.661 28.738 -0.416 0.000 1.286 137 Q HN 0.524 nan 8.270 nan 0.000 0.445 138 E N 2.060 121.829 120.200 -0.717 0.000 2.224 138 E HA 0.394 4.731 4.350 -0.022 0.000 0.265 138 E C -1.234 175.020 176.600 -0.576 0.000 0.878 138 E CA -0.308 55.759 56.400 -0.555 0.000 0.759 138 E CB 1.334 30.743 29.700 -0.485 0.000 1.164 138 E HN 0.353 nan 8.360 nan 0.000 0.414 151 I N 1.489 122.027 120.570 -0.052 0.000 2.315 151 I HA -0.096 4.060 4.170 -0.022 0.000 0.248 151 I C 2.464 178.560 176.117 -0.035 0.000 1.117 151 I CA 2.310 63.584 61.300 -0.042 0.000 1.404 151 I CB 0.213 38.193 38.000 -0.034 0.000 1.071 151 I HN 0.456 nan 8.210 nan 0.000 0.419 152 E N -0.271 119.912 120.200 -0.027 0.000 2.110 152 E HA -0.242 4.095 4.350 -0.022 0.000 0.193 152 E C 2.205 178.794 176.600 -0.018 0.000 0.988 152 E CA 1.456 57.846 56.400 -0.016 0.000 0.804 152 E CB -0.153 29.542 29.700 -0.009 0.000 0.745 152 E HN 0.457 nan 8.360 nan 0.000 0.458 153 S N 0.291 115.978 115.700 -0.022 0.000 2.368 153 S HA -0.141 4.316 4.470 -0.022 0.000 0.224 153 S C 2.005 176.589 174.600 -0.026 0.000 1.029 153 S CA 0.884 59.073 58.200 -0.018 0.000 0.988 153 S CB 0.010 63.200 63.200 -0.018 0.000 0.838 153 S HN 0.106 nan 8.310 nan 0.000 0.462 154 M N 1.761 121.333 119.600 -0.045 0.000 2.132 154 M HA -0.022 4.444 4.480 -0.022 0.000 0.263 154 M C 1.899 178.149 176.300 -0.082 0.000 1.065 154 M CA 1.111 56.359 55.300 -0.087 0.000 1.122 154 M CB -1.888 30.642 32.600 -0.116 0.000 1.365 154 M HN 0.343 nan 8.290 nan 0.000 0.411 155 N N 0.861 119.530 118.700 -0.053 0.000 2.060 155 N HA -0.199 4.528 4.740 -0.022 0.000 0.195 155 N C 1.681 177.175 175.510 -0.027 0.000 1.028 155 N CA 1.227 54.253 53.050 -0.039 0.000 0.861 155 N CB -0.468 38.006 38.487 -0.022 0.000 1.029 155 N HN 0.310 nan 8.380 nan 0.000 0.428 156 K N 1.206 121.595 120.400 -0.018 0.000 2.062 156 K HA -0.108 4.199 4.320 -0.022 0.000 0.205 156 K C 1.754 178.353 176.600 -0.001 0.000 1.051 156 K CA 1.012 57.297 56.287 -0.004 0.000 0.941 156 K CB -0.078 32.422 32.500 0.001 0.000 0.719 156 K HN 0.055 nan 8.250 nan 0.000 0.440 157 E N 1.001 121.198 120.200 -0.006 0.000 2.110 157 E HA -0.162 4.174 4.350 -0.022 0.000 0.193 157 E C 2.002 178.607 176.600 0.008 0.000 0.988 157 E CA 0.837 57.246 56.400 0.015 0.000 0.804 157 E CB -0.318 29.405 29.700 0.038 0.000 0.745 157 E HN 0.210 nan 8.360 nan 0.000 0.458 158 L N 1.049 122.251 121.223 -0.036 0.000 1.994 158 L HA -0.161 4.165 4.340 -0.022 0.000 0.208 158 L C 1.921 178.792 176.870 0.000 0.000 1.071 158 L CA 2.045 56.865 54.840 -0.034 0.000 0.745 158 L CB -0.435 41.585 42.059 -0.065 0.000 0.892 158 L HN 0.017 nan 8.230 nan 0.000 0.431 159 K N -0.525 119.875 120.400 0.000 0.000 2.152 159 K HA -0.250 4.056 4.320 -0.022 0.000 0.206 159 K C 2.164 178.776 176.600 0.019 0.000 1.048 159 K CA 1.660 57.954 56.287 0.012 0.000 0.933 159 K CB -0.223 32.284 32.500 0.012 0.000 0.721 159 K HN 0.358 nan 8.250 nan 0.000 0.447 160 K N 1.498 121.910 120.400 0.021 0.000 2.002 160 K HA -0.129 4.177 4.320 -0.022 0.000 0.209 160 K C 2.032 178.651 176.600 0.033 0.000 1.048 160 K CA 1.288 57.591 56.287 0.026 0.000 0.930 160 K CB -0.081 32.436 32.500 0.028 0.000 0.714 160 K HN 0.023 nan 8.250 nan 0.000 0.438 161 I N 1.137 121.733 120.570 0.042 0.000 2.226 161 I HA -0.287 3.869 4.170 -0.022 0.000 0.245 161 I C 2.290 178.435 176.117 0.047 0.000 1.100 161 I CA 1.134 62.466 61.300 0.054 0.000 1.374 161 I CB -0.275 37.772 38.000 0.078 0.000 1.057 161 I HN 0.196 nan 8.210 nan 0.000 0.413 162 I N 0.973 121.567 120.570 0.040 0.000 2.194 162 I HA -0.275 3.882 4.170 -0.022 0.000 0.246 162 I C 2.663 178.798 176.117 0.030 0.000 1.093 162 I CA 1.854 63.176 61.300 0.036 0.000 1.355 162 I CB -0.874 37.144 38.000 0.031 0.000 1.046 162 I HN 0.299 nan 8.210 nan 0.000 0.413 163 G N -0.244 108.572 108.800 0.027 0.000 2.422 163 G HA2 -0.230 3.716 3.960 -0.022 0.000 0.218 163 G HA3 -0.230 3.716 3.960 -0.022 0.000 0.218 163 G C 1.542 176.456 174.900 0.022 0.000 1.146 163 G CA 0.362 45.475 45.100 0.023 0.000 0.769 163 G HN 0.436 nan 8.290 nan 0.000 0.547 164 Q N -0.278 119.538 119.800 0.027 0.000 2.297 164 Q HA 0.027 4.354 4.340 -0.022 0.000 0.204 164 Q C 2.395 178.411 176.000 0.027 0.000 0.962 164 Q CA 1.286 57.105 55.803 0.027 0.000 0.879 164 Q CB 0.061 28.819 28.738 0.032 0.000 0.947 164 Q HN 0.572 nan 8.270 nan 0.000 0.462 165 V N -2.923 117.008 119.914 0.029 0.000 3.528 165 V HA 0.256 4.363 4.120 -0.022 0.000 0.294 165 V C 1.667 177.772 176.094 0.018 0.000 1.404 165 V CA -0.063 62.253 62.300 0.026 0.000 1.065 165 V CB 0.320 32.165 31.823 0.036 0.000 0.904 165 V HN 0.004 nan 8.190 nan 0.000 0.435 166 R N 3.358 123.868 120.500 0.017 0.000 2.127 166 R HA -0.153 4.174 4.340 -0.022 0.000 0.238 166 R C 1.708 178.009 176.300 0.001 0.000 1.134 166 R CA 2.303 58.410 56.100 0.011 0.000 0.975 166 R CB -0.777 29.530 30.300 0.012 0.000 0.865 166 R HN 0.789 nan 8.270 nan 0.000 0.447 167 D N -0.525 119.875 120.400 -0.000 0.000 2.363 167 D HA -0.120 4.507 4.640 -0.022 0.000 0.226 167 D C 0.705 176.998 176.300 -0.011 0.000 1.020 167 D CA 0.625 54.621 54.000 -0.007 0.000 0.892 167 D CB -0.176 40.621 40.800 -0.004 0.000 0.900 167 D HN 0.446 nan 8.370 nan 0.000 0.531 168 Q N -0.354 119.442 119.800 -0.008 0.000 2.360 168 Q HA 0.399 4.726 4.340 -0.022 0.000 0.202 168 Q C 0.118 176.108 176.000 -0.017 0.000 0.915 168 Q CA 0.225 56.021 55.803 -0.011 0.000 0.943 168 Q CB 0.791 29.525 28.738 -0.007 0.000 1.064 168 Q HN 0.345 nan 8.270 nan 0.000 0.511 169 A N 0.031 122.839 122.820 -0.020 0.000 2.486 169 A HA 0.333 4.640 4.320 -0.022 0.000 0.300 169 A C -0.075 177.468 177.584 -0.068 0.000 1.048 169 A CA -0.560 51.462 52.037 -0.026 0.000 0.696 169 A CB 1.631 20.633 19.000 0.003 0.000 1.278 169 A HN -0.010 nan 8.150 nan 0.000 0.405 170 E N 0.790 120.906 120.200 -0.139 0.000 2.028 170 E HA -0.072 4.265 4.350 -0.022 0.000 0.191 170 E C 0.104 176.506 176.600 -0.330 0.000 0.988 170 E CA 1.793 58.007 56.400 -0.310 0.000 0.799 170 E CB -0.233 29.139 29.700 -0.546 0.000 0.755 170 E HN 0.809 nan 8.360 nan 0.000 0.447 171 H N -0.530 118.546 119.070 0.011 0.000 2.458 171 H HA 0.182 4.743 4.556 0.009 0.000 0.330 171 H C 0.671 176.010 175.328 0.017 0.000 1.111 171 H CA -0.422 55.635 56.048 0.014 0.000 1.245 171 H CB 1.652 31.423 29.762 0.015 0.000 1.456 171 H HN 0.051 nan 8.280 nan 0.000 0.488 172 L N 3.482 124.785 121.223 0.134 0.000 2.051 172 L HA -0.270 4.056 4.340 -0.022 0.000 0.214 172 L C 2.212 179.135 176.870 0.088 0.000 1.076 172 L CA 1.914 56.806 54.840 0.087 0.000 0.758 172 L CB -0.464 41.639 42.059 0.073 0.000 0.890 172 L HN 0.751 nan 8.230 nan 0.000 0.433 173 K N -2.303 118.158 120.400 0.101 0.000 2.103 173 K HA -0.165 4.142 4.320 -0.022 0.000 0.207 173 K C 1.694 178.341 176.600 0.079 0.000 1.048 173 K CA 1.968 58.302 56.287 0.079 0.000 0.930 173 K CB -0.996 31.540 32.500 0.060 0.000 0.716 173 K HN 0.326 nan 8.250 nan 0.000 0.444 174 T N 1.213 115.822 114.554 0.093 0.000 2.777 174 T HA -0.056 4.280 4.350 -0.022 0.000 0.266 174 T C 2.194 176.926 174.700 0.054 0.000 1.040 174 T CA 1.348 63.490 62.100 0.070 0.000 1.141 174 T CB -0.364 68.550 68.868 0.076 0.000 0.868 174 T HN 0.478 nan 8.240 nan 0.000 0.444 175 A N 1.146 123.998 122.820 0.054 0.000 1.940 175 A HA -0.060 4.246 4.320 -0.022 0.000 0.219 175 A C 2.591 180.207 177.584 0.053 0.000 1.176 175 A CA 1.328 53.392 52.037 0.044 0.000 0.631 175 A CB -1.123 17.899 19.000 0.038 0.000 0.814 175 A HN 0.343 nan 8.150 nan 0.000 0.446 176 V N 0.093 120.041 119.914 0.057 0.000 2.287 176 V HA -0.301 3.806 4.120 -0.022 0.000 0.248 176 V C 2.774 178.914 176.094 0.077 0.000 1.053 176 V CA 2.216 64.552 62.300 0.060 0.000 1.027 176 V CB -0.724 31.133 31.823 0.058 0.000 0.646 176 V HN 0.568 nan 8.190 nan 0.000 0.447 177 Q N -1.044 118.805 119.800 0.081 0.000 2.119 177 Q HA -0.078 4.249 4.340 -0.022 0.000 0.201 177 Q C 2.173 178.242 176.000 0.114 0.000 0.972 177 Q CA 1.520 57.382 55.803 0.099 0.000 0.847 177 Q CB -0.463 28.325 28.738 0.083 0.000 0.903 177 Q HN 0.604 nan 8.270 nan 0.000 0.433 178 M N -0.056 119.588 119.600 0.073 0.000 2.108 178 M HA -0.170 4.296 4.480 -0.022 0.000 0.261 178 M C 2.159 178.549 176.300 0.151 0.000 1.066 178 M CA 1.740 57.081 55.300 0.068 0.000 1.107 178 M CB -0.345 32.269 32.600 0.024 0.000 1.356 178 M HN 0.186 nan 8.290 nan 0.000 0.406 179 A N -0.440 122.452 122.820 0.120 0.000 1.929 179 A HA -0.053 4.253 4.320 -0.022 0.000 0.216 179 A C 2.198 179.871 177.584 0.149 0.000 1.176 179 A CA 1.134 53.245 52.037 0.123 0.000 0.628 179 A CB -0.829 18.218 19.000 0.077 0.000 0.816 179 A HN 0.281 nan 8.150 nan 0.000 0.444 180 V N -0.977 119.018 119.914 0.134 0.000 2.287 180 V HA -0.281 3.825 4.120 -0.022 0.000 0.248 180 V C 2.269 178.469 176.094 0.176 0.000 1.053 180 V CA 2.295 64.667 62.300 0.119 0.000 1.027 180 V CB -0.981 30.899 31.823 0.095 0.000 0.646 180 V HN 0.645 nan 8.190 nan 0.000 0.447 181 F N 0.434 120.424 119.950 0.066 0.000 2.075 181 F HA -0.197 4.317 4.527 -0.022 0.000 0.297 181 F C 2.164 178.003 175.800 0.066 0.000 1.113 181 F CA 1.881 59.923 58.000 0.069 0.000 1.218 181 F CB -0.223 38.814 39.000 0.061 0.000 0.984 181 F HN 0.036 nan 8.300 nan 0.000 0.472 182 I N -0.397 120.362 120.570 0.314 0.000 2.163 182 I HA -0.367 3.789 4.170 -0.022 0.000 0.243 182 I C 2.664 178.810 176.117 0.049 0.000 1.085 182 I CA 1.734 63.139 61.300 0.174 0.000 1.347 182 I CB -0.923 37.191 38.000 0.190 0.000 1.044 182 I HN 0.318 nan 8.210 nan 0.000 0.408 183 H N 1.774 120.850 119.070 0.009 0.000 2.265 183 H HA -0.204 4.339 4.556 -0.022 0.000 0.295 183 H C 1.876 177.166 175.328 -0.062 0.000 1.084 183 H CA 2.215 58.247 56.048 -0.027 0.000 1.261 183 H CB -0.042 29.701 29.762 -0.032 0.000 1.360 183 H HN 0.295 nan 8.280 nan 0.000 0.487 184 N N 0.550 119.221 118.700 -0.049 0.000 2.309 184 N HA -0.092 4.635 4.740 -0.022 0.000 0.182 184 N C 1.739 177.160 175.510 -0.149 0.000 1.018 184 N CA 0.772 53.774 53.050 -0.081 0.000 0.876 184 N CB -0.021 38.463 38.487 -0.005 0.000 0.972 184 N HN 0.366 nan 8.380 nan 0.000 0.434 185 K N 0.940 121.193 120.400 -0.245 0.000 2.314 185 K HA 0.069 4.376 4.320 -0.022 0.000 0.198 185 K C 1.019 177.519 176.600 -0.167 0.000 1.045 185 K CA 0.032 56.164 56.287 -0.259 0.000 0.988 185 K CB 0.245 32.467 32.500 -0.463 0.000 0.783 185 K HN 0.221 nan 8.250 nan 0.000 0.484 196 A N 2.377 125.155 122.820 -0.070 0.000 1.940 196 A HA 0.187 4.493 4.320 -0.022 0.000 0.219 196 A C 2.136 179.772 177.584 0.087 0.000 1.176 196 A CA 2.368 54.405 52.037 -0.000 0.000 0.631 196 A CB -1.687 17.303 19.000 -0.016 0.000 0.814 196 A HN 1.762 nan 8.150 nan 0.000 0.446 197 G N -0.370 108.495 108.800 0.107 0.000 2.446 197 G HA2 -0.244 3.703 3.960 -0.022 0.000 0.217 197 G HA3 -0.244 3.703 3.960 -0.022 0.000 0.217 197 G C 1.442 176.364 174.900 0.038 0.000 1.168 197 G CA 1.071 46.261 45.100 0.151 0.000 0.771 197 G HN 0.686 nan 8.290 nan 0.000 0.551 198 E N -0.023 120.180 120.200 0.005 0.000 2.112 198 E HA 0.006 4.342 4.350 -0.022 0.000 0.190 198 E C 2.743 179.325 176.600 -0.029 0.000 0.979 198 E CA 0.110 56.505 56.400 -0.009 0.000 0.814 198 E CB -0.077 29.614 29.700 -0.014 0.000 0.762 198 E HN 0.301 nan 8.360 nan 0.000 0.460 199 R N 0.736 121.215 120.500 -0.035 0.000 2.083 199 R HA -0.130 4.196 4.340 -0.022 0.000 0.237 199 R C 2.531 178.780 176.300 -0.084 0.000 1.137 199 R CA 1.174 57.248 56.100 -0.045 0.000 0.951 199 R CB -0.459 29.822 30.300 -0.032 0.000 0.851 199 R HN 0.230 nan 8.270 nan 0.000 0.434 200 I N 0.548 121.015 120.570 -0.171 0.000 2.179 200 I HA -0.263 3.894 4.170 -0.022 0.000 0.242 200 I C 2.024 177.979 176.117 -0.270 0.000 1.088 200 I CA 1.268 62.328 61.300 -0.399 0.000 1.357 200 I CB 0.016 37.452 38.000 -0.941 0.000 1.051 200 I HN -0.055 nan 8.210 nan 0.000 0.409 201 V N 1.005 120.838 119.914 -0.134 0.000 2.343 201 V HA -0.341 3.766 4.120 -0.022 0.000 0.247 201 V C 2.136 178.224 176.094 -0.010 0.000 1.051 201 V CA 2.515 64.814 62.300 -0.000 0.000 1.036 201 V CB -0.761 31.089 31.823 0.046 0.000 0.654 201 V HN 0.565 nan 8.190 nan 0.000 0.451 202 D N -0.366 120.018 120.400 -0.026 0.000 2.117 202 D HA -0.142 4.484 4.640 -0.022 0.000 0.198 202 D C 2.001 178.292 176.300 -0.016 0.000 0.982 202 D CA 1.304 55.294 54.000 -0.016 0.000 0.828 202 D CB -0.110 40.679 40.800 -0.018 0.000 0.967 202 D HN 0.431 nan 8.370 nan 0.000 0.464 203 I N 0.357 120.910 120.570 -0.028 0.000 2.179 203 I HA -0.223 3.933 4.170 -0.022 0.000 0.242 203 I C 1.909 178.026 176.117 0.000 0.000 1.088 203 I CA 0.460 61.754 61.300 -0.011 0.000 1.357 203 I CB -0.134 37.872 38.000 0.009 0.000 1.051 203 I HN 0.177 nan 8.210 nan 0.000 0.409 204 I N 0.929 121.492 120.570 -0.012 0.000 2.252 204 I HA -0.216 3.940 4.170 -0.022 0.000 0.245 204 I C 2.865 179.000 176.117 0.030 0.000 1.102 204 I CA 1.562 62.877 61.300 0.024 0.000 1.385 204 I CB -1.762 36.273 38.000 0.057 0.000 1.064 204 I HN 0.160 nan 8.210 nan 0.000 0.414 205 A N 1.228 124.061 122.820 0.022 0.000 1.883 205 A HA -0.248 4.059 4.320 -0.022 0.000 0.217 205 A C 2.374 179.965 177.584 0.011 0.000 1.186 205 A CA 2.974 55.022 52.037 0.018 0.000 0.624 205 A CB -1.308 17.700 19.000 0.013 0.000 0.822 205 A HN 0.550 nan 8.150 nan 0.000 0.444 206 T N -3.010 111.548 114.554 0.007 0.000 3.055 206 T HA -0.047 4.289 4.350 -0.022 0.000 0.265 206 T C 1.342 176.047 174.700 0.007 0.000 1.111 206 T CA 1.471 63.574 62.100 0.004 0.000 1.118 206 T CB -0.213 68.655 68.868 -0.000 0.000 0.909 206 T HN 0.439 nan 8.240 nan 0.000 0.501 207 D N 0.691 121.099 120.400 0.013 0.000 2.162 207 D HA 0.135 4.761 4.640 -0.022 0.000 0.203 207 D C 0.897 177.208 176.300 0.018 0.000 0.967 207 D CA 0.072 54.083 54.000 0.017 0.000 0.840 207 D CB -0.258 40.559 40.800 0.027 0.000 0.972 207 D HN 0.454 nan 8.370 nan 0.000 0.482 208 I N 0.000 120.582 120.570 0.019 0.000 2.984 208 I HA 0.000 4.157 4.170 -0.022 0.000 0.288 208 I CA 0.000 61.309 61.300 0.016 0.000 1.566 208 I CB 0.000 38.010 38.000 0.016 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494