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 1c6v_1_B DATA FIRST_RESID 55 DATA SEQUENCE NSDLGTWQMD CTHLEGKIVI VAVHVASGFI EAEVIPQETG RQTALFLLKL DATA SEQUENCE AGRWPITHLH TDNGANFASQ EVKMVAWWAG IEHTFGXXXX XXXXXXXEAM DATA SEQUENCE NHHLKNQIDR IREQANSVET IVLMAVHCMN HKRRGGIGDM TPAERLINMI DATA SEQUENCE TTE 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 55 N HA 0.000 nan 4.740 nan 0.000 0.220 55 N C 0.000 175.525 175.510 0.025 0.000 1.280 55 N CA 0.000 53.060 53.050 0.017 0.000 0.885 55 N CB 0.000 38.497 38.487 0.017 0.000 1.341 56 S N -0.165 115.543 115.700 0.013 0.000 2.477 56 S HA 0.517 4.987 4.470 0.001 0.000 0.261 56 S C -0.333 174.279 174.600 0.021 0.000 1.197 56 S CA -0.063 58.152 58.200 0.024 0.000 1.015 56 S CB 0.527 63.714 63.200 -0.020 0.000 1.077 56 S HN 0.608 nan 8.310 nan 0.000 0.505 57 D N -0.765 119.645 120.400 0.016 0.000 2.192 57 D HA 0.350 4.990 4.640 0.001 0.000 0.246 57 D C 0.836 177.131 176.300 -0.008 0.000 1.042 57 D CA -0.594 53.422 54.000 0.025 0.000 0.847 57 D CB 0.925 41.767 40.800 0.071 0.000 1.186 57 D HN 0.231 nan 8.370 nan 0.000 0.461 58 L N 3.070 124.321 121.223 0.046 0.000 2.149 58 L HA -0.142 4.198 4.340 0.001 0.000 0.223 58 L C 1.755 178.742 176.870 0.196 0.000 1.089 58 L CA 2.562 57.473 54.840 0.118 0.000 0.800 58 L CB -0.131 41.977 42.059 0.082 0.000 0.897 58 L HN 0.700 nan 8.230 nan 0.000 0.443 59 G N -3.122 105.728 108.800 0.084 0.000 3.863 59 G HA2 0.168 4.128 3.960 0.001 0.000 0.290 59 G HA3 0.168 4.128 3.960 0.001 0.000 0.290 59 G C 0.019 174.986 174.900 0.113 0.000 1.018 59 G CA 0.164 45.362 45.100 0.162 0.000 0.824 59 G HN 0.218 nan 8.290 nan 0.000 0.507 60 T N 1.631 116.146 114.554 -0.065 0.000 3.162 60 T HA 0.261 4.612 4.350 0.001 0.000 0.316 60 T C -0.223 174.347 174.700 -0.216 0.000 1.182 60 T CA -0.503 61.529 62.100 -0.114 0.000 1.015 60 T CB 0.296 69.086 68.868 -0.130 0.000 1.089 60 T HN 0.270 nan 8.240 nan 0.000 0.646 61 W N 1.750 122.928 121.300 -0.204 0.000 2.030 61 W HA 0.518 5.179 4.660 0.001 0.000 0.371 61 W C 0.681 177.102 176.519 -0.165 0.000 1.456 61 W CA -0.796 56.455 57.345 -0.156 0.000 1.570 61 W CB 0.478 29.916 29.460 -0.038 0.000 1.249 61 W HN 0.384 nan 8.180 nan 0.000 0.677 62 Q N 1.470 121.382 119.800 0.186 0.000 2.296 62 Q HA 0.335 4.676 4.340 0.001 0.000 0.254 62 Q C -1.533 174.599 176.000 0.219 0.000 0.936 62 Q CA -0.520 55.372 55.803 0.148 0.000 0.834 62 Q CB 1.368 30.155 28.738 0.082 0.000 1.340 62 Q HN 0.576 nan 8.270 nan 0.000 0.428 63 M N 4.261 123.987 119.600 0.209 0.000 2.061 63 M HA 0.344 4.825 4.480 0.001 0.000 0.346 63 M C -1.355 175.031 176.300 0.142 0.000 1.112 63 M CA -0.148 55.273 55.300 0.203 0.000 1.021 63 M CB 0.533 33.244 32.600 0.185 0.000 1.530 63 M HN 0.635 nan 8.290 nan 0.000 0.437 64 D N 2.988 123.463 120.400 0.124 0.000 2.466 64 D HA 0.483 5.124 4.640 0.001 0.000 0.262 64 D C -1.106 175.221 176.300 0.046 0.000 1.177 64 D CA -0.369 53.677 54.000 0.076 0.000 1.035 64 D CB 1.268 42.104 40.800 0.060 0.000 1.105 64 D HN 0.534 nan 8.370 nan 0.000 0.551 65 C N 1.085 120.402 119.300 0.028 0.000 2.982 65 C HA 0.553 5.014 4.460 0.001 0.000 0.372 65 C C -1.028 173.973 174.990 0.019 0.000 1.061 65 C CA -0.254 58.775 59.018 0.018 0.000 1.309 65 C CB -0.568 27.193 27.740 0.035 0.000 1.766 65 C HN 0.733 nan 8.230 nan 0.000 0.504 66 T N 1.376 115.927 114.554 -0.004 0.000 2.901 66 T HA 0.763 5.114 4.350 0.001 0.000 0.293 66 T C -0.963 173.726 174.700 -0.018 0.000 1.084 66 T CA -0.553 61.493 62.100 -0.090 0.000 1.008 66 T CB 1.601 70.392 68.868 -0.128 0.000 1.170 66 T HN 0.704 nan 8.240 nan 0.000 0.509 67 H N 1.021 120.079 119.070 -0.020 0.000 2.621 67 H HA 0.836 5.393 4.556 0.001 0.000 0.360 67 H C -0.836 174.478 175.328 -0.023 0.000 1.163 67 H CA -1.412 54.622 56.048 -0.023 0.000 1.194 67 H CB 1.656 31.407 29.762 -0.018 0.000 1.649 67 H HN 0.866 nan 8.280 nan 0.000 0.532 68 L N -2.117 119.157 121.223 0.085 0.000 2.526 68 L HA 0.396 4.736 4.340 0.001 0.000 0.263 68 L C 0.160 177.048 176.870 0.030 0.000 0.943 68 L CA -0.719 54.136 54.840 0.026 0.000 0.859 68 L CB 2.348 44.398 42.059 -0.016 0.000 1.313 68 L HN 0.854 nan 8.230 nan 0.000 0.406 69 E N 1.939 122.153 120.200 0.022 0.000 3.799 69 E HA -0.272 4.078 4.350 0.001 0.000 0.320 69 E C 1.020 177.634 176.600 0.023 0.000 0.760 69 E CA 1.414 57.824 56.400 0.017 0.000 1.153 69 E CB -1.299 28.406 29.700 0.008 0.000 1.589 69 E HN 1.590 nan 8.360 nan 0.000 0.448 70 G N -0.254 108.570 108.800 0.040 0.000 2.380 70 G HA2 -0.193 3.767 3.960 0.001 0.000 0.197 70 G HA3 -0.193 3.767 3.960 0.001 0.000 0.197 70 G C 0.041 174.950 174.900 0.016 0.000 1.001 70 G CA 0.038 45.155 45.100 0.028 0.000 0.668 70 G HN 0.005 nan 8.290 nan 0.000 0.483 71 K N 0.751 121.166 120.400 0.025 0.000 2.118 71 K HA 0.652 4.973 4.320 0.001 0.000 0.267 71 K C 0.037 176.660 176.600 0.038 0.000 0.991 71 K CA -0.722 55.572 56.287 0.012 0.000 0.916 71 K CB 1.768 34.271 32.500 0.005 0.000 1.041 71 K HN 0.201 nan 8.250 nan 0.000 0.455 72 I N 1.238 121.813 120.570 0.008 0.000 2.529 72 I HA 0.042 4.212 4.170 0.001 0.000 0.284 72 I C -0.035 176.082 176.117 -0.001 0.000 1.082 72 I CA -0.217 61.099 61.300 0.027 0.000 1.406 72 I CB 0.854 38.843 38.000 -0.017 0.000 1.405 72 I HN 0.112 nan 8.210 nan 0.000 0.548 73 V N 7.512 127.428 119.914 0.002 0.000 2.419 73 V HA 0.375 4.496 4.120 0.001 0.000 0.287 73 V C -0.056 175.977 176.094 -0.101 0.000 1.017 73 V CA -0.595 61.672 62.300 -0.055 0.000 0.844 73 V CB 1.455 33.260 31.823 -0.029 0.000 1.011 73 V HN 0.549 nan 8.190 nan 0.000 0.429 74 I N 5.359 125.792 120.570 -0.228 0.000 2.662 74 I HA 0.585 4.755 4.170 0.001 0.000 0.291 74 I C -0.662 175.267 176.117 -0.314 0.000 1.046 74 I CA 0.095 61.202 61.300 -0.322 0.000 1.361 74 I CB 1.422 39.075 38.000 -0.578 0.000 1.429 74 I HN 0.399 nan 8.210 nan 0.000 0.558 75 V N 5.064 124.905 119.914 -0.122 0.000 3.049 75 V HA 0.798 4.919 4.120 0.001 0.000 0.309 75 V C -0.757 175.508 176.094 0.284 0.000 1.148 75 V CA -0.749 61.597 62.300 0.075 0.000 0.990 75 V CB 1.624 33.490 31.823 0.073 0.000 1.039 75 V HN 0.819 nan 8.190 nan 0.000 0.430 76 A N 2.115 125.198 122.820 0.438 0.000 2.476 76 A HA 0.786 5.106 4.320 0.001 0.000 0.280 76 A C -1.230 176.701 177.584 0.579 0.000 1.081 76 A CA -0.435 51.944 52.037 0.571 0.000 0.753 76 A CB 1.507 20.916 19.000 0.682 0.000 1.248 76 A HN 0.814 nan 8.150 nan 0.000 0.424 77 V N 4.040 124.155 119.914 0.335 0.000 2.347 77 V HA 0.239 4.360 4.120 0.001 0.000 0.280 77 V C 0.561 176.415 176.094 -0.400 0.000 1.021 77 V CA -0.550 61.782 62.300 0.053 0.000 0.847 77 V CB 1.186 33.024 31.823 0.025 0.000 0.990 77 V HN 0.911 nan 8.190 nan 0.000 0.444 78 H N 4.940 123.371 119.070 -1.064 0.000 3.362 78 H HA 0.084 4.641 4.556 0.001 0.000 0.248 78 H C 1.170 176.078 175.328 -0.700 0.000 1.276 78 H CA 0.095 55.164 56.048 -1.631 0.000 1.520 78 H CB 0.927 29.704 29.762 -1.641 0.000 1.624 78 H HN 0.548 nan 8.280 nan 0.000 0.502 79 V N 5.025 124.492 119.914 -0.746 0.000 2.265 79 V HA -0.422 3.699 4.120 0.001 0.000 0.259 79 V C 2.454 178.367 176.094 -0.301 0.000 1.084 79 V CA 2.661 64.715 62.300 -0.409 0.000 1.076 79 V CB -0.911 30.720 31.823 -0.321 0.000 0.680 79 V HN 0.873 nan 8.190 nan 0.000 0.452 80 A N -1.003 121.570 122.820 -0.412 0.000 2.208 80 A HA 0.044 4.365 4.320 0.001 0.000 0.209 80 A C 2.082 179.664 177.584 -0.005 0.000 1.161 80 A CA 1.366 53.314 52.037 -0.147 0.000 0.782 80 A CB -0.181 18.752 19.000 -0.110 0.000 0.816 80 A HN 0.770 nan 8.150 nan 0.000 0.477 81 S N -3.533 112.219 115.700 0.086 0.000 2.733 81 S HA 0.410 4.881 4.470 0.001 0.000 0.247 81 S C 1.416 176.038 174.600 0.037 0.000 1.043 81 S CA 1.071 59.316 58.200 0.074 0.000 1.066 81 S CB -0.041 63.185 63.200 0.043 0.000 1.045 81 S HN 1.703 nan 8.310 nan 0.000 0.586 82 G N 1.553 110.355 108.800 0.003 0.000 2.205 82 G HA2 -0.373 3.588 3.960 0.001 0.000 0.269 82 G HA3 -0.373 3.588 3.960 0.001 0.000 0.269 82 G C 0.074 174.988 174.900 0.024 0.000 0.977 82 G CA 0.436 45.534 45.100 -0.003 0.000 0.652 82 G HN 0.752 nan 8.290 nan 0.000 0.539 83 F N 0.641 120.493 119.950 -0.163 0.000 2.650 83 F HA 0.413 4.941 4.527 0.001 0.000 0.355 83 F C 0.782 176.517 175.800 -0.109 0.000 1.163 83 F CA 0.791 58.684 58.000 -0.177 0.000 1.374 83 F CB 0.279 39.084 39.000 -0.325 0.000 1.065 83 F HN 0.247 nan 8.300 nan 0.000 0.616 84 I N 3.469 124.053 120.570 0.023 0.000 2.934 84 I HA 0.388 4.559 4.170 0.001 0.000 0.306 84 I C -1.486 174.844 176.117 0.355 0.000 1.110 84 I CA -0.639 60.785 61.300 0.207 0.000 1.019 84 I CB 1.926 39.971 38.000 0.074 0.000 1.227 84 I HN 0.555 nan 8.210 nan 0.000 0.434 85 E N 4.524 125.013 120.200 0.481 0.000 2.308 85 E HA 0.731 5.081 4.350 0.001 0.000 0.275 85 E C -1.654 175.237 176.600 0.485 0.000 0.890 85 E CA -0.779 55.939 56.400 0.531 0.000 0.754 85 E CB 2.360 32.432 29.700 0.620 0.000 1.207 85 E HN 0.730 nan 8.360 nan 0.000 0.426 86 A N 2.508 125.565 122.820 0.396 0.000 2.610 86 A HA 0.774 5.095 4.320 0.001 0.000 0.291 86 A C -1.186 176.455 177.584 0.095 0.000 1.086 86 A CA -0.579 51.562 52.037 0.173 0.000 0.677 86 A CB 2.012 21.068 19.000 0.092 0.000 1.278 86 A HN 0.562 nan 8.150 nan 0.000 0.414 87 E N -0.857 119.269 120.200 -0.124 0.000 2.429 87 E HA 0.427 4.778 4.350 0.001 0.000 0.280 87 E C -1.560 174.965 176.600 -0.125 0.000 1.068 87 E CA -0.766 55.584 56.400 -0.084 0.000 0.837 87 E CB 2.265 31.936 29.700 -0.048 0.000 1.357 87 E HN 0.376 nan 8.360 nan 0.000 0.455 88 V N 2.802 122.679 119.914 -0.061 0.000 2.306 88 V HA 0.190 4.311 4.120 0.001 0.000 0.286 88 V C 0.415 176.479 176.094 -0.051 0.000 1.404 88 V CA -0.297 61.973 62.300 -0.049 0.000 1.467 88 V CB -1.254 30.558 31.823 -0.018 0.000 1.459 88 V HN 0.467 nan 8.190 nan 0.000 0.518 89 I N -0.428 120.090 120.570 -0.087 0.000 2.826 89 I HA 0.113 4.283 4.170 0.001 0.000 0.295 89 I C -1.130 174.960 176.117 -0.043 0.000 1.213 89 I CA -1.002 60.260 61.300 -0.065 0.000 1.436 89 I CB 0.185 38.130 38.000 -0.091 0.000 1.348 89 I HN 0.166 nan 8.210 nan 0.000 0.570 90 P HA -0.177 nan 4.420 nan 0.000 0.217 90 P C -0.349 176.931 177.300 -0.034 0.000 1.162 90 P CA 1.780 64.864 63.100 -0.026 0.000 0.901 90 P CB 0.123 31.811 31.700 -0.019 0.000 0.793 91 Q N -2.968 116.812 119.800 -0.034 0.000 2.511 91 Q HA 0.252 4.593 4.340 0.001 0.000 0.289 91 Q C -0.793 175.187 176.000 -0.033 0.000 1.021 91 Q CA -0.626 55.154 55.803 -0.039 0.000 0.785 91 Q CB 1.223 29.942 28.738 -0.032 0.000 1.472 91 Q HN -0.071 nan 8.270 nan 0.000 0.411 92 E N 1.665 121.845 120.200 -0.034 0.000 2.346 92 E HA 0.081 4.432 4.350 0.001 0.000 0.317 92 E C -0.436 176.160 176.600 -0.008 0.000 1.404 92 E CA -0.040 56.350 56.400 -0.018 0.000 1.534 92 E CB -0.107 29.587 29.700 -0.010 0.000 1.309 92 E HN 0.540 nan 8.360 nan 0.000 0.499 93 T N -3.458 111.091 114.554 -0.008 0.000 2.944 93 T HA 0.360 4.711 4.350 0.001 0.000 0.284 93 T C 1.378 176.080 174.700 0.002 0.000 1.010 93 T CA -0.422 61.677 62.100 -0.002 0.000 1.025 93 T CB 1.871 70.736 68.868 -0.005 0.000 1.079 93 T HN 0.124 nan 8.240 nan 0.000 0.516 94 G N 0.671 109.475 108.800 0.007 0.000 2.422 94 G HA2 -0.127 3.834 3.960 0.001 0.000 0.218 94 G HA3 -0.127 3.834 3.960 0.001 0.000 0.218 94 G C 1.669 176.570 174.900 0.003 0.000 1.140 94 G CA 0.020 45.125 45.100 0.008 0.000 0.775 94 G HN 0.674 nan 8.290 nan 0.000 0.545 95 R N 0.304 120.804 120.500 0.001 0.000 2.103 95 R HA -0.111 4.229 4.340 0.001 0.000 0.234 95 R C 2.596 178.898 176.300 0.003 0.000 1.132 95 R CA 1.449 57.547 56.100 -0.003 0.000 0.925 95 R CB -1.022 29.274 30.300 -0.006 0.000 0.842 95 R HN 0.347 nan 8.270 nan 0.000 0.430 96 Q N 0.053 119.857 119.800 0.006 0.000 2.152 96 Q HA -0.100 4.240 4.340 0.001 0.000 0.206 96 Q C 2.045 178.073 176.000 0.046 0.000 0.985 96 Q CA 1.877 57.690 55.803 0.017 0.000 0.863 96 Q CB -0.530 28.205 28.738 -0.005 0.000 0.904 96 Q HN 0.428 nan 8.270 nan 0.000 0.422 97 T N 1.034 115.606 114.554 0.030 0.000 2.809 97 T HA 0.022 4.373 4.350 0.001 0.000 0.260 97 T C 1.916 176.647 174.700 0.051 0.000 1.039 97 T CA 1.148 63.278 62.100 0.049 0.000 1.141 97 T CB -0.205 68.667 68.868 0.006 0.000 0.869 97 T HN 0.401 nan 8.240 nan 0.000 0.437 98 A N 1.750 124.573 122.820 0.004 0.000 1.865 98 A HA -0.044 4.277 4.320 0.001 0.000 0.217 98 A C 2.219 179.791 177.584 -0.019 0.000 1.191 98 A CA 1.262 53.285 52.037 -0.023 0.000 0.623 98 A CB -0.946 18.039 19.000 -0.025 0.000 0.826 98 A HN 0.365 nan 8.150 nan 0.000 0.444 99 L N -1.459 119.764 121.223 0.001 0.000 2.079 99 L HA -0.105 4.236 4.340 0.001 0.000 0.210 99 L C 2.163 179.051 176.870 0.031 0.000 1.081 99 L CA 1.958 56.794 54.840 -0.006 0.000 0.752 99 L CB -1.051 41.011 42.059 0.006 0.000 0.896 99 L HN 0.491 nan 8.230 nan 0.000 0.433 100 F N -1.104 118.810 119.950 -0.060 0.000 2.163 100 F HA -0.172 4.355 4.527 0.001 0.000 0.297 100 F C 2.308 178.065 175.800 -0.071 0.000 1.094 100 F CA 1.197 59.167 58.000 -0.050 0.000 1.290 100 F CB -0.025 38.959 39.000 -0.027 0.000 1.017 100 F HN 0.068 nan 8.300 nan 0.000 0.483 101 L N 0.300 121.490 121.223 -0.055 0.000 2.131 101 L HA -0.180 4.161 4.340 0.001 0.000 0.210 101 L C 2.122 178.871 176.870 -0.201 0.000 1.092 101 L CA 1.331 56.076 54.840 -0.158 0.000 0.759 101 L CB -0.669 41.333 42.059 -0.095 0.000 0.903 101 L HN 0.305 nan 8.230 nan 0.000 0.435 102 L N 0.494 121.622 121.223 -0.159 0.000 2.201 102 L HA -0.169 4.172 4.340 0.001 0.000 0.212 102 L C 2.407 179.155 176.870 -0.204 0.000 1.105 102 L CA 1.672 56.416 54.840 -0.159 0.000 0.775 102 L CB -0.741 41.218 42.059 -0.166 0.000 0.913 102 L HN 0.193 nan 8.230 nan 0.000 0.440 103 K N -1.523 118.713 120.400 -0.273 0.000 2.366 103 K HA -0.019 4.301 4.320 0.001 0.000 0.198 103 K C 1.642 178.012 176.600 -0.383 0.000 1.044 103 K CA 0.230 56.332 56.287 -0.310 0.000 0.973 103 K CB 0.234 32.560 32.500 -0.290 0.000 0.767 103 K HN 0.195 nan 8.250 nan 0.000 0.475 104 L N 0.026 120.971 121.223 -0.463 0.000 2.084 104 L HA 0.054 4.395 4.340 0.001 0.000 0.202 104 L C 2.398 179.046 176.870 -0.371 0.000 1.074 104 L CA 1.562 56.118 54.840 -0.474 0.000 0.757 104 L CB -1.623 40.023 42.059 -0.688 0.000 0.918 104 L HN 0.076 nan 8.230 nan 0.000 0.444 105 A N 0.359 123.001 122.820 -0.298 0.000 1.986 105 A HA -0.147 4.174 4.320 0.001 0.000 0.220 105 A C 2.409 179.888 177.584 -0.175 0.000 1.171 105 A CA 1.737 53.658 52.037 -0.192 0.000 0.640 105 A CB -1.180 17.760 19.000 -0.101 0.000 0.811 105 A HN 0.451 nan 8.150 nan 0.000 0.451 106 G N 0.104 108.785 108.800 -0.199 0.000 2.422 106 G HA2 -0.205 3.756 3.960 0.001 0.000 0.218 106 G HA3 -0.205 3.756 3.960 0.001 0.000 0.218 106 G C 1.711 176.445 174.900 -0.278 0.000 1.146 106 G CA 1.107 46.095 45.100 -0.187 0.000 0.769 106 G HN 0.770 nan 8.290 nan 0.000 0.547 107 R N -2.024 118.218 120.500 -0.429 0.000 2.191 107 R HA 0.264 4.605 4.340 0.001 0.000 0.196 107 R C 0.398 176.159 176.300 -0.898 0.000 0.991 107 R CA -0.329 55.338 56.100 -0.722 0.000 1.075 107 R CB 0.128 29.861 30.300 -0.945 0.000 1.040 107 R HN 0.383 nan 8.270 nan 0.000 0.526 108 W N 1.599 122.769 121.300 -0.216 0.000 2.736 108 W HA 0.504 5.164 4.660 0.001 0.000 0.355 108 W C -2.506 173.920 176.519 -0.154 0.000 1.102 108 W CA -3.058 54.180 57.345 -0.177 0.000 1.164 108 W CB 0.744 30.088 29.460 -0.194 0.000 1.422 108 W HN -0.249 nan 8.180 nan 0.000 0.572 109 P HA 0.138 nan 4.420 nan 0.000 0.280 109 P C -0.631 176.744 177.300 0.125 0.000 1.300 109 P CA 0.158 63.326 63.100 0.113 0.000 0.785 109 P CB 0.201 31.981 31.700 0.133 0.000 0.874 110 I N 2.786 123.361 120.570 0.008 0.000 2.390 110 I HA 0.242 4.413 4.170 0.001 0.000 0.283 110 I C 0.787 176.902 176.117 -0.003 0.000 1.016 110 I CA -0.280 61.019 61.300 -0.001 0.000 1.151 110 I CB 1.157 39.069 38.000 -0.148 0.000 1.293 110 I HN 0.158 nan 8.210 nan 0.000 0.458 111 T N 3.667 118.199 114.554 -0.036 0.000 3.045 111 T HA 0.151 4.502 4.350 0.001 0.000 0.239 111 T C 0.619 175.320 174.700 0.002 0.000 1.008 111 T CA 0.883 62.911 62.100 -0.119 0.000 1.143 111 T CB 0.187 68.836 68.868 -0.366 0.000 0.894 111 T HN 0.500 nan 8.240 nan 0.000 0.451 112 H N -0.494 118.624 119.070 0.080 0.000 2.693 112 H HA 0.775 5.331 4.556 0.001 0.000 0.348 112 H C -1.032 174.341 175.328 0.074 0.000 1.222 112 H CA -1.444 54.641 56.048 0.062 0.000 1.270 112 H CB 1.252 30.995 29.762 -0.031 0.000 1.798 112 H HN 0.030 nan 8.280 nan 0.000 0.592 113 L N 2.043 123.415 121.223 0.248 0.000 2.666 113 L HA 0.155 4.496 4.340 0.001 0.000 0.258 113 L C -1.132 175.896 176.870 0.264 0.000 0.991 113 L CA -0.432 54.548 54.840 0.233 0.000 0.916 113 L CB 0.408 42.660 42.059 0.321 0.000 1.199 113 L HN 0.550 nan 8.230 nan 0.000 0.439 114 H N 1.899 121.012 119.070 0.073 0.000 2.771 114 H HA 0.742 5.299 4.556 0.001 0.000 0.364 114 H C -0.262 175.105 175.328 0.065 0.000 1.133 114 H CA -0.083 55.965 56.048 -0.000 0.000 1.423 114 H CB 1.220 30.965 29.762 -0.029 0.000 1.425 114 H HN 0.515 nan 8.280 nan 0.000 0.606 115 T N 1.202 115.830 114.554 0.123 0.000 2.831 115 T HA 0.114 4.465 4.350 0.001 0.000 0.333 115 T C -0.997 173.749 174.700 0.078 0.000 1.684 115 T CA -0.998 61.189 62.100 0.145 0.000 1.049 115 T CB 1.342 70.422 68.868 0.353 0.000 1.518 115 T HN 0.398 nan 8.240 nan 0.000 0.491 116 D N 2.233 122.698 120.400 0.107 0.000 2.399 116 D HA 0.154 4.795 4.640 0.001 0.000 0.241 116 D C 1.109 177.478 176.300 0.115 0.000 1.133 116 D CA -0.319 53.737 54.000 0.093 0.000 0.890 116 D CB 0.476 41.327 40.800 0.086 0.000 1.201 116 D HN 0.563 nan 8.370 nan 0.000 0.432 117 N N 1.333 120.099 118.700 0.109 0.000 2.484 117 N HA 0.036 4.776 4.740 0.001 0.000 0.245 117 N C 0.344 175.923 175.510 0.116 0.000 1.184 117 N CA -0.549 52.581 53.050 0.133 0.000 0.884 117 N CB 0.128 38.694 38.487 0.132 0.000 1.182 117 N HN 0.373 nan 8.380 nan 0.000 0.493 118 G N -0.408 108.459 108.800 0.112 0.000 2.531 118 G HA2 0.471 4.432 3.960 0.001 0.000 0.281 118 G HA3 0.471 4.432 3.960 0.001 0.000 0.281 118 G C 0.491 175.454 174.900 0.105 0.000 1.382 118 G CA -0.287 44.868 45.100 0.092 0.000 1.045 118 G HN 0.284 nan 8.290 nan 0.000 0.533 119 A N -0.353 122.516 122.820 0.082 0.000 2.215 119 A HA 0.015 4.336 4.320 0.001 0.000 0.208 119 A C 1.850 179.481 177.584 0.078 0.000 1.296 119 A CA 0.650 52.735 52.037 0.079 0.000 0.918 119 A CB -0.810 18.223 19.000 0.055 0.000 0.806 119 A HN 0.555 nan 8.150 nan 0.000 0.490 120 N N -0.385 118.373 118.700 0.097 0.000 2.124 120 N HA -0.062 4.679 4.740 0.001 0.000 0.188 120 N C 1.109 176.651 175.510 0.054 0.000 1.045 120 N CA 1.409 54.499 53.050 0.067 0.000 0.846 120 N CB -0.195 38.348 38.487 0.094 0.000 1.020 120 N HN 0.465 nan 8.380 nan 0.000 0.432 121 F N 1.162 121.132 119.950 0.033 0.000 2.512 121 F HA 0.274 4.801 4.527 0.001 0.000 0.296 121 F C 1.702 177.542 175.800 0.065 0.000 1.110 121 F CA 0.206 58.235 58.000 0.049 0.000 1.446 121 F CB -0.041 38.988 39.000 0.048 0.000 1.092 121 F HN 0.038 nan 8.300 nan 0.000 0.554 122 A N -0.151 122.810 122.820 0.234 0.000 2.426 122 A HA 0.265 4.586 4.320 0.001 0.000 0.247 122 A C 0.361 178.008 177.584 0.105 0.000 1.389 122 A CA 0.183 52.314 52.037 0.156 0.000 1.129 122 A CB -1.062 18.012 19.000 0.122 0.000 0.928 122 A HN 0.093 nan 8.150 nan 0.000 0.557 123 S N -0.411 115.347 115.700 0.097 0.000 2.501 123 S HA 0.346 4.816 4.470 0.001 0.000 0.301 123 S C 0.588 175.230 174.600 0.070 0.000 1.096 123 S CA -0.575 57.661 58.200 0.061 0.000 1.063 123 S CB 1.607 64.827 63.200 0.032 0.000 1.042 123 S HN 0.447 nan 8.310 nan 0.000 0.494 124 Q N 2.053 121.888 119.800 0.058 0.000 2.046 124 Q HA -0.141 4.200 4.340 0.001 0.000 0.200 124 Q C 2.189 178.229 176.000 0.067 0.000 0.975 124 Q CA 1.621 57.461 55.803 0.063 0.000 0.836 124 Q CB -0.240 28.526 28.738 0.047 0.000 0.896 124 Q HN 0.804 nan 8.270 nan 0.000 0.428 125 E N 0.082 120.311 120.200 0.048 0.000 2.070 125 E HA -0.168 4.182 4.350 0.001 0.000 0.197 125 E C 1.966 178.590 176.600 0.040 0.000 1.004 125 E CA 1.757 58.181 56.400 0.039 0.000 0.805 125 E CB -0.765 28.943 29.700 0.014 0.000 0.744 125 E HN 0.237 nan 8.360 nan 0.000 0.451 126 V N 1.739 121.665 119.914 0.020 0.000 2.407 126 V HA -0.250 3.871 4.120 0.001 0.000 0.248 126 V C 2.657 178.777 176.094 0.044 0.000 1.055 126 V CA 2.200 64.488 62.300 -0.020 0.000 1.049 126 V CB -0.724 31.027 31.823 -0.119 0.000 0.662 126 V HN 0.206 nan 8.190 nan 0.000 0.455 127 K N -0.204 120.262 120.400 0.110 0.000 2.026 127 K HA -0.149 4.172 4.320 0.001 0.000 0.208 127 K C 2.226 178.963 176.600 0.229 0.000 1.048 127 K CA 1.500 57.898 56.287 0.185 0.000 0.929 127 K CB -0.205 32.396 32.500 0.169 0.000 0.713 127 K HN 0.207 nan 8.250 nan 0.000 0.439 128 M N 0.436 120.155 119.600 0.198 0.000 2.195 128 M HA -0.156 4.324 4.480 0.001 0.000 0.260 128 M C 1.973 178.472 176.300 0.332 0.000 1.066 128 M CA 1.367 56.832 55.300 0.275 0.000 1.089 128 M CB -0.532 32.170 32.600 0.169 0.000 1.377 128 M HN 0.069 nan 8.290 nan 0.000 0.411 129 V N -0.806 119.225 119.914 0.195 0.000 2.992 129 V HA 0.060 4.181 4.120 0.001 0.000 0.250 129 V C 2.653 178.864 176.094 0.195 0.000 1.090 129 V CA 0.972 63.365 62.300 0.154 0.000 1.101 129 V CB -1.244 30.593 31.823 0.024 0.000 0.743 129 V HN 0.397 nan 8.190 nan 0.000 0.468 130 A N 0.422 123.359 122.820 0.195 0.000 1.883 130 A HA -0.287 4.034 4.320 0.001 0.000 0.217 130 A C 1.961 179.702 177.584 0.263 0.000 1.186 130 A CA 2.288 54.449 52.037 0.205 0.000 0.624 130 A CB -0.855 18.296 19.000 0.251 0.000 0.822 130 A HN 0.805 nan 8.150 nan 0.000 0.444 131 W N -1.278 120.105 121.300 0.138 0.000 2.443 131 W HA -0.056 4.605 4.660 0.001 0.000 0.296 131 W C 1.931 178.508 176.519 0.097 0.000 1.202 131 W CA 1.100 58.509 57.345 0.107 0.000 1.312 131 W CB -0.757 28.763 29.460 0.099 0.000 1.120 131 W HN 0.410 nan 8.180 nan 0.000 0.536 132 W N 1.597 122.622 121.300 -0.458 0.000 2.321 132 W HA -0.261 4.400 4.660 0.001 0.000 0.306 132 W C 2.339 178.579 176.519 -0.465 0.000 1.217 132 W CA 3.832 60.709 57.345 -0.780 0.000 1.257 132 W CB -0.660 28.536 29.460 -0.440 0.000 1.145 132 W HN 0.018 nan 8.180 nan 0.000 0.509 133 A N -0.981 121.821 122.820 -0.030 0.000 1.871 133 A HA 0.420 4.740 4.320 0.001 0.000 0.211 133 A C 1.546 179.037 177.584 -0.155 0.000 1.207 133 A CA 1.337 53.316 52.037 -0.096 0.000 0.620 133 A CB -0.770 18.288 19.000 0.096 0.000 0.860 133 A HN 0.819 nan 8.150 nan 0.000 0.450 134 G N -0.306 108.469 108.800 -0.042 0.000 2.414 134 G HA2 0.063 4.024 3.960 0.001 0.000 0.191 134 G HA3 0.063 4.024 3.960 0.001 0.000 0.191 134 G C -0.052 174.891 174.900 0.073 0.000 1.082 134 G CA -0.081 45.022 45.100 0.006 0.000 0.785 134 G HN 1.136 nan 8.290 nan 0.000 0.484 135 I N -3.565 117.081 120.570 0.127 0.000 3.619 135 I HA 0.970 5.141 4.170 0.001 0.000 0.284 135 I C 0.393 176.668 176.117 0.263 0.000 1.240 135 I CA -1.248 60.158 61.300 0.176 0.000 1.016 135 I CB 1.452 39.539 38.000 0.145 0.000 1.374 135 I HN 0.094 nan 8.210 nan 0.000 0.553 136 E N -0.792 119.610 120.200 0.337 0.000 4.551 136 E HA 0.355 4.706 4.350 0.001 0.000 0.175 136 E C -1.292 175.562 176.600 0.423 0.000 1.154 136 E CA -0.662 55.938 56.400 0.333 0.000 0.860 136 E CB 0.690 30.539 29.700 0.249 0.000 2.083 136 E HN 0.671 nan 8.360 nan 0.000 0.446 137 H N 0.422 119.533 119.070 0.068 0.000 3.098 137 H HA 0.244 4.800 4.556 0.001 0.000 0.293 137 H C -1.770 173.480 175.328 -0.131 0.000 1.231 137 H CA 0.020 55.948 56.048 -0.201 0.000 1.592 137 H CB 0.320 29.611 29.762 -0.785 0.000 2.251 137 H HN 0.554 nan 8.280 nan 0.000 0.415 138 T N 1.025 115.842 114.554 0.439 0.000 2.681 138 T HA 0.378 4.728 4.350 0.001 0.000 0.296 138 T C 0.153 174.777 174.700 -0.126 0.000 1.157 138 T CA -0.790 61.382 62.100 0.119 0.000 1.025 138 T CB 0.413 69.129 68.868 -0.252 0.000 1.441 138 T HN 0.423 nan 8.240 nan 0.000 0.504 139 F N 1.009 120.834 119.950 -0.209 0.000 2.236 139 F HA 0.418 4.945 4.527 0.001 0.000 0.314 139 F C 0.689 175.846 175.800 -1.072 0.000 1.139 139 F CA -0.592 57.116 58.000 -0.486 0.000 0.833 139 F CB -1.501 37.338 39.000 -0.268 0.000 0.886 139 F HN 0.826 nan 8.300 nan 0.000 0.533 153 A N 0.866 123.556 122.820 -0.216 0.000 1.873 153 A HA -0.315 4.006 4.320 0.001 0.000 0.219 153 A C 2.109 179.066 177.584 -1.045 0.000 1.269 153 A CA 2.441 54.134 52.037 -0.574 0.000 0.671 153 A CB -0.352 18.551 19.000 -0.162 0.000 0.842 153 A HN 0.299 nan 8.150 nan 0.000 0.460 154 M N 0.234 119.603 119.600 -0.384 0.000 2.106 154 M HA -0.168 4.313 4.480 0.001 0.000 0.259 154 M C 1.776 178.033 176.300 -0.071 0.000 1.068 154 M CA 1.875 57.107 55.300 -0.113 0.000 1.100 154 M CB -1.047 31.572 32.600 0.033 0.000 1.351 154 M HN 0.595 nan 8.290 nan 0.000 0.404 155 N N -1.814 116.842 118.700 -0.074 0.000 2.106 155 N HA -0.193 4.548 4.740 0.001 0.000 0.188 155 N C 1.532 177.016 175.510 -0.044 0.000 1.029 155 N CA 1.220 54.250 53.050 -0.033 0.000 0.848 155 N CB -0.271 38.202 38.487 -0.024 0.000 1.007 155 N HN 0.487 nan 8.380 nan 0.000 0.423 156 H N -0.254 118.721 119.070 -0.158 0.000 2.546 156 H HA -0.007 4.550 4.556 0.001 0.000 0.277 156 H C 1.448 176.774 175.328 -0.005 0.000 1.004 156 H CA 1.096 57.081 56.048 -0.105 0.000 1.231 156 H CB 0.254 29.941 29.762 -0.125 0.000 1.382 156 H HN 0.279 nan 8.280 nan 0.000 0.580 157 H N -1.057 118.060 119.070 0.078 0.000 2.370 157 H HA -0.042 4.515 4.556 0.002 0.000 0.304 157 H C 2.103 177.429 175.328 -0.004 0.000 1.055 157 H CA 0.913 56.984 56.048 0.040 0.000 1.373 157 H CB -0.608 29.174 29.762 0.032 0.000 1.423 157 H HN 0.295 nan 8.280 nan 0.000 0.533 158 L N 1.481 122.775 121.223 0.118 0.000 2.127 158 L HA -0.140 4.200 4.340 0.001 0.000 0.211 158 L C 1.885 178.756 176.870 0.002 0.000 1.089 158 L CA 1.659 56.529 54.840 0.049 0.000 0.757 158 L CB -0.255 41.826 42.059 0.036 0.000 0.899 158 L HN 0.029 nan 8.230 nan 0.000 0.434 159 K N -0.911 119.462 120.400 -0.045 0.000 2.103 159 K HA -0.071 4.249 4.320 0.001 0.000 0.204 159 K C 1.811 178.353 176.600 -0.096 0.000 1.052 159 K CA 1.256 57.474 56.287 -0.115 0.000 0.945 159 K CB -0.159 32.184 32.500 -0.261 0.000 0.722 159 K HN 0.306 nan 8.250 nan 0.000 0.443 160 N N 0.653 119.319 118.700 -0.056 0.000 2.216 160 N HA -0.111 4.630 4.740 0.001 0.000 0.183 160 N C 1.713 177.222 175.510 -0.002 0.000 1.017 160 N CA 0.788 53.831 53.050 -0.013 0.000 0.861 160 N CB -0.026 38.494 38.487 0.056 0.000 0.986 160 N HN 0.103 nan 8.380 nan 0.000 0.428 161 Q N 0.599 120.404 119.800 0.009 0.000 2.170 161 Q HA 0.023 4.363 4.340 0.001 0.000 0.203 161 Q C 2.060 178.058 176.000 -0.004 0.000 0.976 161 Q CA 0.594 56.398 55.803 0.003 0.000 0.858 161 Q CB -0.090 28.654 28.738 0.010 0.000 0.907 161 Q HN 0.455 nan 8.270 nan 0.000 0.433 162 I N 0.538 121.102 120.570 -0.009 0.000 2.133 162 I HA -0.275 3.896 4.170 0.001 0.000 0.238 162 I C 1.413 177.523 176.117 -0.012 0.000 1.074 162 I CA 1.310 62.604 61.300 -0.010 0.000 1.342 162 I CB -0.339 37.652 38.000 -0.016 0.000 1.053 162 I HN 0.092 nan 8.210 nan 0.000 0.404 163 D N 0.455 120.844 120.400 -0.019 0.000 2.292 163 D HA -0.200 4.440 4.640 0.001 0.000 0.205 163 D C 2.229 178.524 176.300 -0.009 0.000 0.994 163 D CA 1.120 55.111 54.000 -0.015 0.000 0.897 163 D CB -0.039 40.749 40.800 -0.020 0.000 0.907 163 D HN 0.309 nan 8.370 nan 0.000 0.467 164 R N -0.248 120.247 120.500 -0.008 0.000 2.103 164 R HA 0.194 4.535 4.340 0.001 0.000 0.212 164 R C 2.201 178.496 176.300 -0.008 0.000 1.107 164 R CA 0.608 56.703 56.100 -0.007 0.000 1.025 164 R CB -0.080 30.215 30.300 -0.009 0.000 0.929 164 R HN 0.314 nan 8.270 nan 0.000 0.456 165 I N -0.876 119.690 120.570 -0.008 0.000 3.684 165 I HA 0.160 4.331 4.170 0.001 0.000 0.304 165 I C 1.452 177.568 176.117 -0.002 0.000 1.278 165 I CA 0.149 61.445 61.300 -0.006 0.000 1.272 165 I CB -0.025 37.971 38.000 -0.006 0.000 1.029 165 I HN -0.171 nan 8.210 nan 0.000 0.458 166 R N 1.990 122.488 120.500 -0.003 0.000 2.447 166 R HA -0.117 4.223 4.340 0.001 0.000 0.215 166 R C 1.516 177.816 176.300 -0.000 0.000 1.130 166 R CA 0.986 57.084 56.100 -0.002 0.000 1.075 166 R CB -0.555 29.742 30.300 -0.005 0.000 0.824 166 R HN 0.516 nan 8.270 nan 0.000 0.484 167 E N -1.112 119.088 120.200 0.000 0.000 2.332 167 E HA 0.030 4.380 4.350 0.001 0.000 0.202 167 E C 1.500 178.102 176.600 0.003 0.000 0.877 167 E CA 0.207 56.608 56.400 0.001 0.000 0.979 167 E CB 0.057 29.758 29.700 0.000 0.000 0.969 167 E HN 0.328 nan 8.360 nan 0.000 0.495 168 Q N 0.944 120.746 119.800 0.004 0.000 2.082 168 Q HA -0.147 4.194 4.340 0.001 0.000 0.211 168 Q C 0.656 176.661 176.000 0.008 0.000 1.002 168 Q CA 1.951 57.758 55.803 0.006 0.000 0.868 168 Q CB -0.107 28.636 28.738 0.008 0.000 0.931 168 Q HN 0.083 nan 8.270 nan 0.000 0.414 169 A N -0.515 122.311 122.820 0.010 0.000 2.340 169 A HA 0.331 4.651 4.320 0.001 0.000 0.331 169 A C 0.200 177.789 177.584 0.008 0.000 1.140 169 A CA -0.318 51.726 52.037 0.011 0.000 0.801 169 A CB 0.938 19.947 19.000 0.015 0.000 1.234 169 A HN 0.301 nan 8.150 nan 0.000 0.469 170 N N 0.827 119.531 118.700 0.007 0.000 2.135 170 N HA -0.095 4.646 4.740 0.001 0.000 0.186 170 N C 0.939 176.452 175.510 0.005 0.000 1.027 170 N CA 1.632 54.685 53.050 0.005 0.000 0.849 170 N CB -0.061 38.428 38.487 0.004 0.000 1.002 170 N HN 0.703 nan 8.380 nan 0.000 0.425 171 S N -0.807 114.897 115.700 0.007 0.000 2.707 171 S HA 0.291 4.762 4.470 0.001 0.000 0.276 171 S C 1.533 176.138 174.600 0.008 0.000 1.179 171 S CA -0.297 57.906 58.200 0.006 0.000 0.992 171 S CB 1.354 64.558 63.200 0.007 0.000 1.030 171 S HN 0.144 nan 8.310 nan 0.000 0.554 172 V N -1.094 118.824 119.914 0.007 0.000 2.379 172 V HA 0.006 4.126 4.120 0.001 0.000 0.243 172 V C 2.136 178.236 176.094 0.010 0.000 1.035 172 V CA 1.286 63.590 62.300 0.007 0.000 1.035 172 V CB -1.796 30.030 31.823 0.005 0.000 0.673 172 V HN 0.817 nan 8.190 nan 0.000 0.457 173 E N 1.334 121.539 120.200 0.009 0.000 2.208 173 E HA -0.190 4.161 4.350 0.001 0.000 0.202 173 E C 2.150 178.762 176.600 0.020 0.000 1.014 173 E CA 2.445 58.852 56.400 0.012 0.000 0.819 173 E CB -0.557 29.149 29.700 0.009 0.000 0.735 173 E HN 0.731 nan 8.360 nan 0.000 0.469 174 T N -0.313 114.253 114.554 0.019 0.000 3.033 174 T HA 0.061 4.412 4.350 0.001 0.000 0.248 174 T C 1.720 176.438 174.700 0.029 0.000 1.040 174 T CA 0.154 62.269 62.100 0.025 0.000 1.133 174 T CB -0.034 68.846 68.868 0.021 0.000 0.895 174 T HN 0.009 nan 8.240 nan 0.000 0.465 175 I N 1.838 122.422 120.570 0.022 0.000 2.439 175 I HA -0.030 4.141 4.170 0.001 0.000 0.251 175 I C 2.083 178.216 176.117 0.026 0.000 1.139 175 I CA 0.792 62.105 61.300 0.022 0.000 1.438 175 I CB -0.259 37.749 38.000 0.013 0.000 1.085 175 I HN 0.008 nan 8.210 nan 0.000 0.427 176 V N -0.023 119.906 119.914 0.024 0.000 2.759 176 V HA -0.193 3.928 4.120 0.001 0.000 0.256 176 V C 2.228 178.350 176.094 0.047 0.000 1.080 176 V CA 1.054 63.370 62.300 0.027 0.000 1.101 176 V CB -0.616 31.217 31.823 0.017 0.000 0.698 176 V HN 0.302 nan 8.190 nan 0.000 0.477 177 L N -1.517 119.739 121.223 0.055 0.000 2.202 177 L HA 0.117 4.457 4.340 0.001 0.000 0.205 177 L C 2.183 179.107 176.870 0.091 0.000 1.083 177 L CA 1.520 56.405 54.840 0.076 0.000 0.790 177 L CB -0.624 41.476 42.059 0.068 0.000 0.942 177 L HN 0.211 nan 8.230 nan 0.000 0.452 178 M N -1.140 118.506 119.600 0.076 0.000 2.086 178 M HA -0.219 4.261 4.480 0.001 0.000 0.261 178 M C 2.297 178.648 176.300 0.085 0.000 1.067 178 M CA 1.886 57.239 55.300 0.088 0.000 1.116 178 M CB -0.133 32.500 32.600 0.055 0.000 1.348 178 M HN 0.281 nan 8.290 nan 0.000 0.407 179 A N -0.429 122.424 122.820 0.056 0.000 1.873 179 A HA -0.179 4.142 4.320 0.001 0.000 0.218 179 A C 2.010 179.625 177.584 0.052 0.000 1.193 179 A CA 2.180 54.241 52.037 0.039 0.000 0.629 179 A CB -1.300 17.717 19.000 0.028 0.000 0.826 179 A HN 0.380 nan 8.150 nan 0.000 0.447 180 V N -0.102 119.855 119.914 0.072 0.000 2.469 180 V HA -0.280 3.841 4.120 0.001 0.000 0.251 180 V C 2.497 178.661 176.094 0.117 0.000 1.064 180 V CA 2.425 64.765 62.300 0.067 0.000 1.066 180 V CB -1.186 30.686 31.823 0.083 0.000 0.667 180 V HN 0.829 nan 8.190 nan 0.000 0.461 181 H N 0.442 119.539 119.070 0.046 0.000 2.321 181 H HA -0.166 4.391 4.556 0.001 0.000 0.300 181 H C 2.262 177.676 175.328 0.142 0.000 1.087 181 H CA 2.104 58.209 56.048 0.094 0.000 1.319 181 H CB -0.751 29.041 29.762 0.050 0.000 1.379 181 H HN 0.446 nan 8.280 nan 0.000 0.501 182 C N 0.333 119.614 119.300 -0.032 0.000 2.432 182 C HA -0.114 4.346 4.460 0.001 0.000 0.277 182 C C 3.059 178.032 174.990 -0.027 0.000 1.249 182 C CA 1.189 60.137 59.018 -0.117 0.000 1.725 182 C CB -1.181 26.505 27.740 -0.091 0.000 2.028 182 C HN 0.576 nan 8.230 nan 0.000 0.477 183 M N 1.294 120.882 119.600 -0.019 0.000 2.279 183 M HA -0.100 4.380 4.480 0.001 0.000 0.264 183 M C 1.553 177.775 176.300 -0.131 0.000 1.062 183 M CA 1.322 56.588 55.300 -0.057 0.000 1.099 183 M CB -0.325 32.250 32.600 -0.041 0.000 1.394 183 M HN 0.433 nan 8.290 nan 0.000 0.426 184 N N -0.596 117.999 118.700 -0.174 0.000 2.515 184 N HA -0.035 4.706 4.740 0.001 0.000 0.185 184 N C -0.217 174.895 175.510 -0.663 0.000 1.109 184 N CA 0.864 53.631 53.050 -0.470 0.000 0.903 184 N CB 0.009 38.133 38.487 -0.605 0.000 0.969 184 N HN 0.492 nan 8.380 nan 0.000 0.450 185 H N -0.274 118.756 119.070 -0.068 0.000 2.616 185 H HA 0.169 4.726 4.556 0.001 0.000 0.229 185 H C -0.347 174.938 175.328 -0.071 0.000 1.418 185 H CA -0.210 55.808 56.048 -0.049 0.000 1.248 185 H CB 0.092 29.839 29.762 -0.025 0.000 1.822 185 H HN 0.201 nan 8.280 nan 0.000 0.522 186 K N 0.539 120.928 120.400 -0.018 0.000 2.800 186 K HA 0.275 4.596 4.320 0.001 0.000 0.185 186 K C 0.888 177.468 176.600 -0.033 0.000 1.082 186 K CA -0.863 55.405 56.287 -0.032 0.000 0.978 186 K CB 1.103 33.570 32.500 -0.056 0.000 1.364 186 K HN -0.070 nan 8.250 nan 0.000 0.592 187 R N 0.975 121.468 120.500 -0.012 0.000 2.502 187 R HA -0.203 4.138 4.340 0.001 0.000 0.268 187 R C 0.347 176.636 176.300 -0.019 0.000 1.184 187 R CA 1.215 57.309 56.100 -0.010 0.000 1.064 187 R CB -0.503 29.799 30.300 0.003 0.000 0.834 187 R HN 0.393 nan 8.270 nan 0.000 0.522 188 R N 0.275 120.758 120.500 -0.029 0.000 2.522 188 R HA 0.196 4.537 4.340 0.001 0.000 0.284 188 R C -0.384 175.900 176.300 -0.027 0.000 1.032 188 R CA 0.770 56.853 56.100 -0.028 0.000 1.049 188 R CB 0.390 30.668 30.300 -0.037 0.000 0.956 188 R HN 0.355 nan 8.270 nan 0.000 0.422 189 G N 0.769 109.558 108.800 -0.019 0.000 2.643 189 G HA2 0.395 4.355 3.960 0.001 0.000 0.305 189 G HA3 0.395 4.355 3.960 0.001 0.000 0.305 189 G C 0.628 175.521 174.900 -0.011 0.000 1.387 189 G CA -0.346 44.745 45.100 -0.015 0.000 0.982 189 G HN 0.568 nan 8.290 nan 0.000 0.501 190 G N 0.052 108.846 108.800 -0.010 0.000 2.586 190 G HA2 0.199 4.159 3.960 0.001 0.000 0.215 190 G HA3 0.199 4.159 3.960 0.001 0.000 0.215 190 G C 0.285 175.183 174.900 -0.003 0.000 1.128 190 G CA 0.735 45.832 45.100 -0.006 0.000 0.774 190 G HN 0.564 nan 8.290 nan 0.000 0.543 191 I N -1.219 119.349 120.570 -0.003 0.000 2.740 191 I HA 0.453 4.623 4.170 0.001 0.000 0.281 191 I C 0.031 176.148 176.117 0.000 0.000 1.427 191 I CA 0.588 61.888 61.300 -0.000 0.000 1.110 191 I CB 1.319 39.320 38.000 0.002 0.000 1.416 191 I HN 0.437 nan 8.210 nan 0.000 0.429 192 G N 4.973 113.774 108.800 0.001 0.000 2.755 192 G HA2 -0.176 3.785 3.960 0.001 0.000 0.686 192 G HA3 -0.176 3.785 3.960 0.001 0.000 0.686 192 G C 0.558 175.458 174.900 0.001 0.000 1.427 192 G CA -0.018 45.083 45.100 0.003 0.000 0.873 192 G HN 0.925 nan 8.290 nan 0.000 0.580 193 D N 0.550 120.952 120.400 0.004 0.000 2.271 193 D HA -0.133 4.508 4.640 0.001 0.000 0.207 193 D C 1.583 177.884 176.300 0.002 0.000 0.983 193 D CA 1.218 55.221 54.000 0.004 0.000 0.878 193 D CB -0.147 40.658 40.800 0.009 0.000 0.920 193 D HN 0.647 nan 8.370 nan 0.000 0.479 194 M N 1.955 121.556 119.600 0.003 0.000 2.179 194 M HA -0.139 4.342 4.480 0.001 0.000 0.525 194 M C 0.585 176.878 176.300 -0.011 0.000 1.330 194 M CA 0.693 55.993 55.300 -0.001 0.000 0.654 194 M CB -0.111 32.487 32.600 -0.003 0.000 1.948 194 M HN 0.252 nan 8.290 nan 0.000 0.563 195 T N 3.130 117.674 114.554 -0.017 0.000 2.824 195 T HA 0.544 4.894 4.350 0.001 0.000 0.277 195 T C -1.656 173.007 174.700 -0.061 0.000 0.975 195 T CA -1.377 60.694 62.100 -0.048 0.000 0.966 195 T CB 0.916 69.742 68.868 -0.071 0.000 1.054 195 T HN 0.514 nan 8.240 nan 0.000 0.533 196 P HA -0.076 nan 4.420 nan 0.000 0.216 196 P C 1.538 178.871 177.300 0.055 0.000 1.153 196 P CA 1.492 64.560 63.100 -0.054 0.000 0.848 196 P CB -0.377 31.245 31.700 -0.128 0.000 0.787 197 A N 0.930 123.724 122.820 -0.043 0.000 1.841 197 A HA -0.193 4.128 4.320 0.001 0.000 0.214 197 A C 2.391 180.027 177.584 0.086 0.000 1.195 197 A CA 1.682 53.819 52.037 0.167 0.000 0.611 197 A CB -1.640 17.311 19.000 -0.082 0.000 0.835 197 A HN 0.207 nan 8.150 nan 0.000 0.443 198 E N -0.452 119.761 120.200 0.022 0.000 2.333 198 E HA -0.254 4.097 4.350 0.001 0.000 0.200 198 E C 2.123 178.727 176.600 0.007 0.000 1.010 198 E CA 1.156 57.576 56.400 0.033 0.000 0.841 198 E CB -0.096 29.622 29.700 0.030 0.000 0.757 198 E HN 0.586 nan 8.360 nan 0.000 0.508 199 R N -0.060 120.433 120.500 -0.012 0.000 2.062 199 R HA -0.113 4.228 4.340 0.001 0.000 0.226 199 R C 2.537 178.779 176.300 -0.097 0.000 1.125 199 R CA 1.196 57.274 56.100 -0.037 0.000 0.966 199 R CB -0.132 30.151 30.300 -0.028 0.000 0.861 199 R HN 0.183 nan 8.270 nan 0.000 0.433 200 L N -0.403 120.695 121.223 -0.208 0.000 2.093 200 L HA -0.009 4.332 4.340 0.001 0.000 0.208 200 L C 2.034 178.772 176.870 -0.219 0.000 1.085 200 L CA 1.524 56.122 54.840 -0.403 0.000 0.755 200 L CB -0.961 40.535 42.059 -0.939 0.000 0.904 200 L HN 0.098 nan 8.230 nan 0.000 0.435 201 I N 0.687 121.189 120.570 -0.113 0.000 2.335 201 I HA -0.286 3.885 4.170 0.001 0.000 0.251 201 I C 2.405 178.528 176.117 0.010 0.000 1.129 201 I CA 1.856 63.164 61.300 0.013 0.000 1.402 201 I CB -0.545 37.504 38.000 0.081 0.000 1.069 201 I HN 0.482 nan 8.210 nan 0.000 0.424 202 N N 0.820 119.515 118.700 -0.008 0.000 2.216 202 N HA -0.153 4.587 4.740 0.001 0.000 0.183 202 N C 1.967 177.475 175.510 -0.003 0.000 1.017 202 N CA 0.895 53.946 53.050 0.002 0.000 0.861 202 N CB -0.018 38.471 38.487 0.002 0.000 0.986 202 N HN 0.157 nan 8.380 nan 0.000 0.428 203 M N 0.103 119.688 119.600 -0.025 0.000 2.065 203 M HA -0.146 4.334 4.480 0.001 0.000 0.259 203 M C 1.760 178.061 176.300 0.003 0.000 1.071 203 M CA 1.577 56.868 55.300 -0.015 0.000 1.109 203 M CB -0.201 32.374 32.600 -0.043 0.000 1.313 203 M HN 0.240 nan 8.290 nan 0.000 0.408 204 I N -0.818 119.752 120.570 0.000 0.000 2.208 204 I HA -0.324 3.847 4.170 0.001 0.000 0.245 204 I C 2.226 178.364 176.117 0.034 0.000 1.097 204 I CA 1.570 62.890 61.300 0.034 0.000 1.363 204 I CB -0.838 37.205 38.000 0.073 0.000 1.051 204 I HN 0.371 nan 8.210 nan 0.000 0.413 205 T N 0.293 114.865 114.554 0.030 0.000 2.684 205 T HA -0.168 4.183 4.350 0.001 0.000 0.267 205 T C 1.470 176.182 174.700 0.021 0.000 1.036 205 T CA 1.925 64.041 62.100 0.026 0.000 1.148 205 T CB -0.410 68.473 68.868 0.026 0.000 0.863 205 T HN 0.374 nan 8.240 nan 0.000 0.436 206 T N 2.940 117.505 114.554 0.019 0.000 3.650 206 T HA 0.071 4.422 4.350 0.001 0.000 0.254 206 T C 0.284 174.995 174.700 0.018 0.000 1.130 206 T CA 0.318 62.428 62.100 0.017 0.000 0.984 206 T CB -0.196 68.682 68.868 0.015 0.000 1.039 206 T HN 0.348 nan 8.240 nan 0.000 0.586 207 E N 0.000 120.211 120.200 0.019 0.000 2.725 207 E HA 0.000 4.351 4.350 0.001 0.000 0.291 207 E CA 0.000 56.411 56.400 0.019 0.000 0.976 207 E CB 0.000 29.715 29.700 0.024 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440