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 2gia_1_A DATA FIRST_RESID 56 DATA SEQUENCE WRRPSLAQQR ARRAQLPPAF DVVHWNDEDI SRGHLLRVLH RDTFVVLDYH DATA SEQUENCE RQARMLTEEG NKAERVVSVM LPAVYTARFL AVLEGRSEKV EVHSRYTNAT DATA SEQUENCE FTPNPAAPYT FTLKCTSTRP XXXXXXXXXX XXDETFEWTV EFDVAESLML DATA SEQUENCE QRFLTQALHY NTGFAR 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 W HA 0.000 nan 4.660 nan 0.000 0.303 56 W C 0.000 176.521 176.519 0.004 0.000 1.175 56 W CA 0.000 57.347 57.345 0.004 0.000 1.226 56 W CB 0.000 29.462 29.460 0.003 0.000 1.126 57 R N 2.406 123.077 120.500 0.286 0.000 2.196 57 R HA 0.470 5.283 4.340 0.788 0.000 0.340 57 R C -0.156 176.254 176.300 0.183 0.000 1.043 57 R CA -0.527 55.676 56.100 0.172 0.000 0.883 57 R CB 0.752 31.118 30.300 0.111 0.000 1.078 57 R HN 0.321 nan 8.270 nan 0.000 0.462 58 R N 4.215 124.791 120.500 0.126 0.000 2.477 58 R HA 0.164 4.977 4.340 0.788 0.000 0.285 58 R C -1.662 174.669 176.300 0.050 0.000 1.415 58 R CA -1.505 54.642 56.100 0.079 0.000 1.446 58 R CB 1.193 31.526 30.300 0.055 0.000 1.110 58 R HN 0.463 nan 8.270 nan 0.000 0.590 59 P HA -0.245 nan 4.420 nan 0.000 0.215 59 P C 1.235 178.548 177.300 0.021 0.000 1.157 59 P CA 1.603 64.722 63.100 0.033 0.000 0.868 59 P CB 0.295 32.014 31.700 0.032 0.000 0.788 60 S N 0.102 115.812 115.700 0.015 0.000 2.368 60 S HA -0.117 4.826 4.470 0.788 0.000 0.225 60 S C 2.153 176.757 174.600 0.006 0.000 1.030 60 S CA 0.740 58.945 58.200 0.007 0.000 0.999 60 S CB -1.595 61.605 63.200 0.000 0.000 0.844 60 S HN -0.011 nan 8.310 nan 0.000 0.459 61 L N 1.860 123.086 121.223 0.006 0.000 2.093 61 L HA 0.065 4.878 4.340 0.788 0.000 0.208 61 L C 2.765 179.643 176.870 0.013 0.000 1.085 61 L CA 2.104 56.948 54.840 0.005 0.000 0.755 61 L CB -1.760 40.300 42.059 0.001 0.000 0.904 61 L HN 0.474 nan 8.230 nan 0.000 0.435 62 A N -0.814 122.018 122.820 0.020 0.000 1.930 62 A HA -0.261 4.531 4.320 0.788 0.000 0.217 62 A C 2.212 179.807 177.584 0.018 0.000 1.175 62 A CA 1.575 53.626 52.037 0.022 0.000 0.627 62 A CB -0.496 18.520 19.000 0.027 0.000 0.815 62 A HN 0.605 nan 8.150 nan 0.000 0.443 63 Q N -0.898 118.911 119.800 0.015 0.000 2.119 63 Q HA -0.219 4.594 4.340 0.788 0.000 0.201 63 Q C 2.273 178.280 176.000 0.011 0.000 0.972 63 Q CA 1.558 57.369 55.803 0.013 0.000 0.847 63 Q CB -0.113 28.631 28.738 0.011 0.000 0.903 63 Q HN 0.829 nan 8.270 nan 0.000 0.433 64 Q N 0.064 119.870 119.800 0.010 0.000 2.084 64 Q HA -0.183 4.630 4.340 0.788 0.000 0.202 64 Q C 1.878 177.885 176.000 0.012 0.000 0.978 64 Q CA 1.345 57.154 55.803 0.009 0.000 0.844 64 Q CB 0.128 28.870 28.738 0.006 0.000 0.898 64 Q HN 0.302 nan 8.270 nan 0.000 0.426 65 R N -0.464 120.044 120.500 0.014 0.000 2.148 65 R HA 0.004 4.816 4.340 0.788 0.000 0.223 65 R C 2.214 178.525 176.300 0.018 0.000 1.088 65 R CA 0.771 56.881 56.100 0.017 0.000 0.985 65 R CB -0.163 30.148 30.300 0.018 0.000 0.880 65 R HN 0.242 nan 8.270 nan 0.000 0.451 66 A N 1.358 124.188 122.820 0.017 0.000 1.930 66 A HA -0.152 4.641 4.320 0.788 0.000 0.217 66 A C 2.144 179.738 177.584 0.017 0.000 1.175 66 A CA 1.056 53.104 52.037 0.017 0.000 0.627 66 A CB -0.355 18.654 19.000 0.016 0.000 0.815 66 A HN 0.185 nan 8.150 nan 0.000 0.443 67 R N -0.132 120.377 120.500 0.015 0.000 2.075 67 R HA -0.135 4.677 4.340 0.788 0.000 0.232 67 R C 2.468 178.779 176.300 0.018 0.000 1.126 67 R CA 1.538 57.646 56.100 0.015 0.000 0.963 67 R CB -0.275 30.032 30.300 0.011 0.000 0.858 67 R HN 0.608 nan 8.270 nan 0.000 0.435 68 R N 0.068 120.579 120.500 0.019 0.000 2.096 68 R HA -0.063 4.749 4.340 0.788 0.000 0.235 68 R C 1.903 178.218 176.300 0.025 0.000 1.127 68 R CA 1.616 57.730 56.100 0.024 0.000 0.968 68 R CB -0.342 29.973 30.300 0.023 0.000 0.861 68 R HN 0.237 nan 8.270 nan 0.000 0.440 69 A N 0.704 123.537 122.820 0.022 0.000 1.929 69 A HA -0.103 4.690 4.320 0.788 0.000 0.216 69 A C 2.030 179.629 177.584 0.024 0.000 1.176 69 A CA 1.157 53.207 52.037 0.022 0.000 0.628 69 A CB -0.261 18.752 19.000 0.022 0.000 0.816 69 A HN 0.532 nan 8.150 nan 0.000 0.444 70 Q N -0.956 118.858 119.800 0.023 0.000 2.096 70 Q HA 0.073 4.885 4.340 0.788 0.000 0.197 70 Q C -0.076 175.940 176.000 0.026 0.000 0.964 70 Q CA 0.213 56.030 55.803 0.023 0.000 0.838 70 Q CB -0.189 28.560 28.738 0.019 0.000 0.906 70 Q HN 0.462 nan 8.270 nan 0.000 0.444 71 L N 1.251 122.490 121.223 0.027 0.000 2.472 71 L HA 0.136 4.949 4.340 0.788 0.000 0.260 71 L C -2.050 174.849 176.870 0.047 0.000 1.209 71 L CA -1.541 53.318 54.840 0.031 0.000 0.817 71 L CB -0.274 41.801 42.059 0.027 0.000 1.106 71 L HN -0.058 nan 8.230 nan 0.000 0.479 72 P HA 0.098 nan 4.420 nan 0.000 0.265 72 P C -2.463 174.915 177.300 0.130 0.000 1.193 72 P CA -0.684 62.471 63.100 0.092 0.000 0.765 72 P CB -0.105 31.647 31.700 0.088 0.000 0.823 73 P HA 0.285 nan 4.420 nan 0.000 0.267 73 P C -0.777 176.756 177.300 0.387 0.000 1.200 73 P CA 0.680 63.909 63.100 0.216 0.000 0.772 73 P CB 0.462 32.244 31.700 0.136 0.000 0.855 74 A N 2.082 125.114 122.820 0.353 0.000 2.566 74 A HA 0.759 5.552 4.320 0.788 0.000 0.290 74 A C -1.647 176.022 177.584 0.140 0.000 1.071 74 A CA -0.567 51.571 52.037 0.169 0.000 0.658 74 A CB 0.781 19.791 19.000 0.017 0.000 1.285 74 A HN 0.478 nan 8.150 nan 0.000 0.427 75 F N -0.601 119.197 119.950 -0.254 0.000 2.643 75 F HA 0.854 5.853 4.527 0.787 0.000 0.314 75 F C -1.411 174.279 175.800 -0.183 0.000 1.096 75 F CA -0.916 56.982 58.000 -0.169 0.000 0.953 75 F CB 1.477 40.392 39.000 -0.141 0.000 1.345 75 F HN 0.375 nan 8.300 nan 0.000 0.468 76 D N 1.550 121.910 120.400 -0.067 0.000 2.248 76 D HA 0.483 5.595 4.640 0.788 0.000 0.246 76 D C -1.018 175.178 176.300 -0.173 0.000 1.027 76 D CA -0.375 53.482 54.000 -0.239 0.000 0.853 76 D CB 2.800 43.483 40.800 -0.194 0.000 1.243 76 D HN 0.444 nan 8.370 nan 0.000 0.462 77 V N 2.201 121.904 119.914 -0.351 0.000 2.313 77 V HA 0.211 4.804 4.120 0.788 0.000 0.278 77 V C -0.007 175.692 176.094 -0.658 0.000 1.017 77 V CA -0.690 61.354 62.300 -0.427 0.000 0.823 77 V CB 1.425 32.910 31.823 -0.564 0.000 1.010 77 V HN 0.276 nan 8.190 nan 0.000 0.443 78 V N 5.039 124.606 119.914 -0.578 0.000 2.350 78 V HA 0.421 5.014 4.120 0.788 0.000 0.276 78 V C 0.030 175.804 176.094 -0.533 0.000 1.028 78 V CA -0.451 61.395 62.300 -0.757 0.000 0.860 78 V CB 0.868 32.294 31.823 -0.661 0.000 0.990 78 V HN 0.926 nan 8.190 nan 0.000 0.453 79 H N 3.135 121.728 119.070 -0.795 0.000 2.535 79 H HA 0.229 5.258 4.556 0.789 0.000 0.232 79 H C -0.635 174.454 175.328 -0.398 0.000 1.405 79 H CA -0.686 55.005 56.048 -0.595 0.000 1.224 79 H CB 0.443 29.693 29.762 -0.853 0.000 1.763 79 H HN 0.647 nan 8.280 nan 0.000 0.529 80 W N 1.230 122.484 121.300 -0.078 0.000 2.137 80 W HA 0.103 5.236 4.660 0.788 0.000 0.344 80 W C 0.666 177.162 176.519 -0.038 0.000 1.286 80 W CA -0.410 56.896 57.345 -0.065 0.000 1.240 80 W CB 0.518 29.946 29.460 -0.053 0.000 1.141 80 W HN 0.405 nan 8.180 nan 0.000 0.579 81 N N 1.383 120.242 118.700 0.264 0.000 2.722 81 N HA 0.007 5.220 4.740 0.788 0.000 0.242 81 N C -0.118 175.444 175.510 0.087 0.000 1.398 81 N CA -0.211 52.924 53.050 0.142 0.000 0.755 81 N CB 0.303 38.866 38.487 0.126 0.000 1.268 81 N HN 0.392 nan 8.380 nan 0.000 0.522 82 D N 0.977 121.407 120.400 0.050 0.000 2.149 82 D HA -0.207 4.906 4.640 0.788 0.000 0.198 82 D C 1.604 177.911 176.300 0.013 0.000 0.990 82 D CA 1.217 55.218 54.000 0.001 0.000 0.839 82 D CB 0.331 41.117 40.800 -0.024 0.000 0.948 82 D HN 0.646 nan 8.370 nan 0.000 0.460 83 E N 0.553 120.769 120.200 0.027 0.000 2.118 83 E HA -0.167 4.656 4.350 0.788 0.000 0.195 83 E C -0.003 176.616 176.600 0.031 0.000 0.992 83 E CA 1.171 57.586 56.400 0.025 0.000 0.804 83 E CB 0.177 29.895 29.700 0.029 0.000 0.741 83 E HN -0.023 nan 8.360 nan 0.000 0.458 84 D N -0.702 119.726 120.400 0.046 0.000 2.586 84 D HA 0.064 5.176 4.640 0.788 0.000 0.254 84 D C 0.775 177.119 176.300 0.074 0.000 1.248 84 D CA -0.343 53.690 54.000 0.055 0.000 0.843 84 D CB -0.059 40.777 40.800 0.060 0.000 1.332 84 D HN -0.015 nan 8.370 nan 0.000 0.523 85 I N 1.120 121.725 120.570 0.058 0.000 2.227 85 I HA -0.338 4.305 4.170 0.788 0.000 0.250 85 I C 2.259 178.440 176.117 0.107 0.000 1.087 85 I CA 1.727 63.068 61.300 0.068 0.000 1.352 85 I CB -1.294 36.725 38.000 0.032 0.000 1.043 85 I HN 0.387 nan 8.210 nan 0.000 0.425 86 S N 0.116 115.877 115.700 0.102 0.000 2.469 86 S HA -0.099 4.844 4.470 0.788 0.000 0.238 86 S C 1.833 176.539 174.600 0.177 0.000 0.998 86 S CA 0.562 58.840 58.200 0.128 0.000 0.957 86 S CB -0.215 63.048 63.200 0.105 0.000 0.764 86 S HN 0.437 nan 8.310 nan 0.000 0.514 87 R N 1.065 121.672 120.500 0.178 0.000 2.312 87 R HA 0.235 5.048 4.340 0.788 0.000 0.205 87 R C 1.056 177.546 176.300 0.317 0.000 0.904 87 R CA 0.449 56.686 56.100 0.228 0.000 1.052 87 R CB -0.040 30.359 30.300 0.166 0.000 1.014 87 R HN 0.482 nan 8.270 nan 0.000 0.503 88 G N 1.674 110.634 108.800 0.267 0.000 2.432 88 G HA2 0.269 4.701 3.960 0.788 0.000 0.257 88 G HA3 0.269 4.701 3.960 0.788 0.000 0.257 88 G C -0.345 174.748 174.900 0.321 0.000 1.238 88 G CA -0.100 45.165 45.100 0.275 0.000 0.838 88 G HN 0.321 nan 8.290 nan 0.000 0.547 89 H N -0.231 118.920 119.070 0.134 0.000 2.981 89 H HA 0.638 5.667 4.556 0.787 0.000 0.327 89 H C -2.219 172.875 175.328 -0.390 0.000 1.342 89 H CA -1.124 54.873 56.048 -0.086 0.000 1.123 89 H CB 1.812 31.517 29.762 -0.094 0.000 1.851 89 H HN 0.680 nan 8.280 nan 0.000 0.531 90 L N 1.310 122.299 121.223 -0.391 0.000 2.470 90 L HA 0.494 5.307 4.340 0.788 0.000 0.268 90 L C -2.035 174.650 176.870 -0.307 0.000 0.964 90 L CA -0.714 53.792 54.840 -0.557 0.000 0.839 90 L CB 1.865 43.528 42.059 -0.660 0.000 1.276 90 L HN 0.608 nan 8.230 nan 0.000 0.403 91 L N 5.002 126.055 121.223 -0.284 0.000 2.305 91 L HA 0.651 5.464 4.340 0.788 0.000 0.284 91 L C -0.733 175.991 176.870 -0.243 0.000 1.013 91 L CA -0.128 54.636 54.840 -0.126 0.000 0.819 91 L CB 1.104 43.158 42.059 -0.008 0.000 1.227 91 L HN 0.663 nan 8.230 nan 0.000 0.417 92 R N 4.272 124.677 120.500 -0.157 0.000 2.346 92 R HA 0.642 5.454 4.340 0.788 0.000 0.311 92 R C -1.272 174.833 176.300 -0.324 0.000 0.983 92 R CA -0.861 55.080 56.100 -0.266 0.000 0.880 92 R CB 1.903 32.130 30.300 -0.123 0.000 1.100 92 R HN 0.432 nan 8.270 nan 0.000 0.453 93 V N 5.932 125.466 119.914 -0.633 0.000 2.384 93 V HA 0.435 5.028 4.120 0.788 0.000 0.287 93 V C -0.180 175.568 176.094 -0.576 0.000 1.020 93 V CA -0.647 61.254 62.300 -0.666 0.000 0.850 93 V CB 1.156 32.298 31.823 -1.135 0.000 0.987 93 V HN 0.560 nan 8.190 nan 0.000 0.436 94 L N 2.289 123.415 121.223 -0.163 0.000 2.303 94 L HA 0.704 5.516 4.340 0.788 0.000 0.256 94 L C -0.458 176.668 176.870 0.427 0.000 1.034 94 L CA -0.866 54.057 54.840 0.139 0.000 0.832 94 L CB 2.103 44.206 42.059 0.073 0.000 1.403 94 L HN 0.548 nan 8.230 nan 0.000 0.419 95 H N 1.604 120.900 119.070 0.376 0.000 2.708 95 H HA 0.514 5.567 4.556 0.827 0.000 0.320 95 H C -1.581 173.841 175.328 0.157 0.000 0.991 95 H CA -0.621 55.578 56.048 0.252 0.000 1.243 95 H CB 1.633 31.471 29.762 0.126 0.000 1.446 95 H HN 0.639 nan 8.280 nan 0.000 0.502 96 R N 4.810 125.208 120.500 -0.171 0.000 2.515 96 R HA 0.130 4.942 4.340 0.788 0.000 0.291 96 R C -1.034 175.232 176.300 -0.056 0.000 1.046 96 R CA -0.391 55.658 56.100 -0.085 0.000 0.914 96 R CB 0.687 30.977 30.300 -0.016 0.000 1.191 96 R HN 0.786 nan 8.270 nan 0.000 0.435 97 D N 3.765 124.142 120.400 -0.037 0.000 2.689 97 D HA -0.217 4.895 4.640 0.788 0.000 0.237 97 D C 0.384 176.754 176.300 0.117 0.000 1.148 97 D CA 1.995 56.036 54.000 0.067 0.000 0.656 97 D CB -1.191 39.686 40.800 0.127 0.000 1.050 97 D HN 1.060 nan 8.370 nan 0.000 0.426 98 T N -5.319 109.176 114.554 -0.099 0.000 6.412 98 T HA -0.329 4.493 4.350 0.788 0.000 0.279 98 T C 0.261 174.846 174.700 -0.192 0.000 2.177 98 T CA 1.356 63.381 62.100 -0.126 0.000 3.599 98 T CB -2.256 66.534 68.868 -0.130 0.000 1.259 98 T HN 0.336 nan 8.240 nan 0.000 1.146 99 F N 0.593 120.422 119.950 -0.202 0.000 2.470 99 F HA 0.710 5.233 4.527 -0.006 0.000 0.329 99 F C 0.578 176.349 175.800 -0.048 0.000 1.072 99 F CA -1.303 56.655 58.000 -0.070 0.000 0.989 99 F CB 1.870 40.849 39.000 -0.035 0.000 1.193 99 F HN -0.004 nan 8.300 nan 0.000 0.481 100 V N 3.657 123.742 119.914 0.284 0.000 2.407 100 V HA 0.369 4.961 4.120 0.788 0.000 0.278 100 V C -0.385 175.808 176.094 0.165 0.000 1.037 100 V CA -0.594 61.863 62.300 0.262 0.000 0.900 100 V CB 1.345 33.276 31.823 0.181 0.000 0.983 100 V HN 0.462 nan 8.190 nan 0.000 0.459 101 V N 6.695 126.679 119.914 0.118 0.000 2.459 101 V HA 0.485 5.077 4.120 0.788 0.000 0.295 101 V C -0.228 175.865 176.094 -0.001 0.000 1.029 101 V CA -0.625 61.699 62.300 0.041 0.000 0.874 101 V CB 1.822 33.649 31.823 0.007 0.000 0.985 101 V HN 0.622 nan 8.190 nan 0.000 0.438 102 L N 3.961 125.193 121.223 0.014 0.000 2.277 102 L HA 0.539 5.351 4.340 0.788 0.000 0.284 102 L C -0.878 176.000 176.870 0.014 0.000 1.028 102 L CA -0.470 54.393 54.840 0.039 0.000 0.835 102 L CB 1.229 43.386 42.059 0.163 0.000 1.215 102 L HN 0.525 nan 8.230 nan 0.000 0.425 103 D N 2.579 122.955 120.400 -0.040 0.000 2.412 103 D HA 0.166 5.279 4.640 0.788 0.000 0.224 103 D C -0.722 175.475 176.300 -0.171 0.000 1.093 103 D CA -0.034 53.886 54.000 -0.134 0.000 0.850 103 D CB 1.053 41.800 40.800 -0.087 0.000 1.046 103 D HN 0.257 nan 8.370 nan 0.000 0.507 104 Y N 2.913 122.935 120.300 -0.464 0.000 2.327 104 Y HA 0.280 5.301 4.550 0.785 0.000 0.336 104 Y C -0.526 175.095 175.900 -0.466 0.000 1.035 104 Y CA -0.323 57.487 58.100 -0.482 0.000 1.165 104 Y CB 0.461 38.282 38.460 -1.066 0.000 1.181 104 Y HN 0.364 nan 8.280 nan 0.000 0.494 105 H N 4.004 122.609 119.070 -0.775 0.000 2.622 105 H HA 0.516 5.545 4.556 0.787 0.000 0.363 105 H C -0.730 174.287 175.328 -0.518 0.000 1.151 105 H CA -1.169 54.588 56.048 -0.486 0.000 1.184 105 H CB 1.191 30.803 29.762 -0.249 0.000 1.643 105 H HN 0.631 nan 8.280 nan 0.000 0.531 106 R N 1.105 121.547 120.500 -0.097 0.000 2.573 106 R HA 0.365 5.178 4.340 0.788 0.000 0.272 106 R C -0.465 175.915 176.300 0.132 0.000 1.009 106 R CA -1.058 55.059 56.100 0.028 0.000 1.059 106 R CB 1.121 31.456 30.300 0.059 0.000 1.112 106 R HN 0.571 nan 8.270 nan 0.000 0.517 107 Q N 0.387 120.310 119.800 0.204 0.000 2.304 107 Q HA 0.203 5.016 4.340 0.788 0.000 0.260 107 Q C 0.050 176.082 176.000 0.054 0.000 0.965 107 Q CA 0.093 56.020 55.803 0.207 0.000 0.898 107 Q CB 1.504 30.387 28.738 0.242 0.000 1.196 107 Q HN 0.831 nan 8.270 nan 0.000 0.402 108 A N 5.144 127.949 122.820 -0.025 0.000 1.997 108 A HA 0.110 4.903 4.320 0.788 0.000 0.212 108 A C 0.278 177.815 177.584 -0.079 0.000 1.178 108 A CA 0.612 52.622 52.037 -0.045 0.000 0.698 108 A CB 0.254 19.224 19.000 -0.050 0.000 0.842 108 A HN 0.822 nan 8.150 nan 0.000 0.458 109 R N -1.998 118.415 120.500 -0.144 0.000 2.734 109 R HA 0.629 5.442 4.340 0.788 0.000 0.271 109 R C -1.028 175.146 176.300 -0.211 0.000 1.021 109 R CA -0.885 55.127 56.100 -0.145 0.000 0.893 109 R CB 0.543 30.764 30.300 -0.132 0.000 1.244 109 R HN 0.101 nan 8.270 nan 0.000 0.464 110 M N 1.827 121.331 119.600 -0.160 0.000 2.250 110 M HA 0.068 5.021 4.480 0.788 0.000 0.325 110 M C 1.067 177.222 176.300 -0.242 0.000 1.084 110 M CA 0.137 55.331 55.300 -0.177 0.000 1.161 110 M CB 0.465 33.000 32.600 -0.108 0.000 1.481 110 M HN 0.563 nan 8.290 nan 0.000 0.449 111 L N 1.057 122.109 121.223 -0.286 0.000 2.450 111 L HA -0.157 4.656 4.340 0.788 0.000 0.224 111 L C 2.423 179.188 176.870 -0.176 0.000 1.149 111 L CA 1.177 55.838 54.840 -0.299 0.000 0.816 111 L CB -1.070 40.821 42.059 -0.281 0.000 0.932 111 L HN 0.919 nan 8.230 nan 0.000 0.449 112 T N -3.035 111.440 114.554 -0.132 0.000 2.978 112 T HA -0.037 4.786 4.350 0.788 0.000 0.262 112 T C 0.840 175.489 174.700 -0.085 0.000 1.063 112 T CA -0.070 61.976 62.100 -0.091 0.000 1.140 112 T CB -0.189 68.639 68.868 -0.066 0.000 0.886 112 T HN 0.520 nan 8.240 nan 0.000 0.470 113 E N 2.038 122.179 120.200 -0.097 0.000 2.467 113 E HA 0.391 5.213 4.350 0.788 0.000 0.254 113 E C -0.489 176.057 176.600 -0.090 0.000 1.270 113 E CA -1.055 55.295 56.400 -0.083 0.000 0.978 113 E CB 0.399 30.052 29.700 -0.078 0.000 1.141 113 E HN 0.431 nan 8.360 nan 0.000 0.549 114 E N -0.310 119.846 120.200 -0.074 0.000 2.283 114 E HA 0.555 5.378 4.350 0.788 0.000 0.271 114 E C 0.346 176.902 176.600 -0.074 0.000 1.031 114 E CA -0.228 56.131 56.400 -0.069 0.000 0.868 114 E CB 1.292 30.961 29.700 -0.052 0.000 1.094 114 E HN 0.942 nan 8.360 nan 0.000 0.401 115 G N 1.395 110.152 108.800 -0.072 0.000 2.603 115 G HA2 -0.190 4.243 3.960 0.788 0.000 0.686 115 G HA3 -0.190 4.243 3.960 0.788 0.000 0.686 115 G C -0.901 173.947 174.900 -0.088 0.000 1.286 115 G CA -0.600 44.458 45.100 -0.070 0.000 0.871 115 G HN 0.782 nan 8.290 nan 0.000 0.568 116 N N 0.283 118.939 118.700 -0.075 0.000 2.411 116 N HA 0.171 5.384 4.740 0.788 0.000 0.261 116 N C 0.970 176.407 175.510 -0.122 0.000 1.248 116 N CA 0.063 53.065 53.050 -0.080 0.000 0.885 116 N CB 0.574 39.031 38.487 -0.049 0.000 1.062 116 N HN 0.446 nan 8.380 nan 0.000 0.471 117 K N 1.449 121.740 120.400 -0.181 0.000 2.366 117 K HA 0.137 4.930 4.320 0.788 0.000 0.198 117 K C 0.057 176.510 176.600 -0.245 0.000 1.044 117 K CA 0.250 56.326 56.287 -0.352 0.000 0.973 117 K CB 0.464 32.560 32.500 -0.672 0.000 0.767 117 K HN 0.560 nan 8.250 nan 0.000 0.475 118 A N 0.168 122.970 122.820 -0.031 0.000 2.413 118 A HA 0.621 5.414 4.320 0.788 0.000 0.307 118 A C -1.390 176.243 177.584 0.083 0.000 1.087 118 A CA -0.587 51.511 52.037 0.102 0.000 0.750 118 A CB 1.318 20.407 19.000 0.148 0.000 1.296 118 A HN 0.075 nan 8.150 nan 0.000 0.423 119 E N 0.700 120.969 120.200 0.115 0.000 2.246 119 E HA 0.412 5.234 4.350 0.788 0.000 0.266 119 E C -0.564 176.062 176.600 0.044 0.000 0.880 119 E CA -0.638 55.804 56.400 0.069 0.000 0.762 119 E CB 1.385 31.084 29.700 -0.002 0.000 1.180 119 E HN 0.649 nan 8.360 nan 0.000 0.416 120 R N 3.195 123.674 120.500 -0.034 0.000 2.491 120 R HA 0.169 4.982 4.340 0.788 0.000 0.283 120 R C 0.078 176.196 176.300 -0.303 0.000 1.072 120 R CA 0.055 55.913 56.100 -0.403 0.000 1.048 120 R CB 0.800 30.818 30.300 -0.471 0.000 0.983 120 R HN 0.452 nan 8.270 nan 0.000 0.450 121 V N 4.114 123.818 119.914 -0.349 0.000 3.013 121 V HA 0.153 4.746 4.120 0.788 0.000 0.238 121 V C 0.064 175.979 176.094 -0.298 0.000 1.161 121 V CA 0.286 62.385 62.300 -0.335 0.000 1.170 121 V CB 1.103 32.662 31.823 -0.441 0.000 0.917 121 V HN 0.536 nan 8.190 nan 0.000 0.478 122 V N -0.861 118.887 119.914 -0.276 0.000 3.120 122 V HA 0.729 5.322 4.120 0.788 0.000 0.303 122 V C -1.597 174.381 176.094 -0.194 0.000 1.238 122 V CA -0.102 62.082 62.300 -0.192 0.000 1.008 122 V CB 2.494 34.259 31.823 -0.098 0.000 1.064 122 V HN 0.204 nan 8.190 nan 0.000 0.434 123 S N 3.529 119.167 115.700 -0.104 0.000 2.561 123 S HA 0.794 5.737 4.470 0.788 0.000 0.303 123 S C -1.394 173.214 174.600 0.012 0.000 1.110 123 S CA -0.448 57.707 58.200 -0.075 0.000 1.034 123 S CB 1.560 64.698 63.200 -0.102 0.000 1.010 123 S HN 0.811 nan 8.310 nan 0.000 0.482 124 V N 6.595 126.547 119.914 0.064 0.000 2.357 124 V HA 0.449 5.042 4.120 0.788 0.000 0.284 124 V C -0.178 175.945 176.094 0.048 0.000 1.018 124 V CA -0.454 61.906 62.300 0.100 0.000 0.841 124 V CB 1.340 33.276 31.823 0.189 0.000 0.991 124 V HN 0.910 nan 8.190 nan 0.000 0.437 125 M N 6.254 125.871 119.600 0.028 0.000 2.108 125 M HA 0.503 5.456 4.480 0.788 0.000 0.354 125 M C -0.923 175.495 176.300 0.196 0.000 1.229 125 M CA -0.157 55.160 55.300 0.029 0.000 1.081 125 M CB 1.007 33.481 32.600 -0.210 0.000 1.606 125 M HN 0.417 nan 8.290 nan 0.000 0.467 126 L N 5.838 127.220 121.223 0.264 0.000 2.287 126 L HA 0.510 5.323 4.340 0.788 0.000 0.287 126 L C -2.232 174.876 176.870 0.398 0.000 1.022 126 L CA -2.126 52.860 54.840 0.244 0.000 0.814 126 L CB 1.044 43.115 42.059 0.020 0.000 1.217 126 L HN 0.320 nan 8.230 nan 0.000 0.420 127 P HA -0.000 nan 4.420 nan 0.000 0.268 127 P C 0.430 177.734 177.300 0.007 0.000 1.208 127 P CA -0.083 63.010 63.100 -0.011 0.000 0.777 127 P CB 0.838 32.607 31.700 0.115 0.000 0.875 128 A N 2.540 125.251 122.820 -0.181 0.000 1.997 128 A HA -0.210 4.582 4.320 0.788 0.000 0.221 128 A C 2.139 179.713 177.584 -0.016 0.000 1.172 128 A CA 2.190 54.188 52.037 -0.065 0.000 0.645 128 A CB -1.714 17.228 19.000 -0.098 0.000 0.813 128 A HN 0.487 nan 8.150 nan 0.000 0.454 129 V N -1.520 118.354 119.914 -0.067 0.000 2.568 129 V HA -0.243 4.349 4.120 0.788 0.000 0.253 129 V C 2.084 178.093 176.094 -0.143 0.000 1.072 129 V CA 2.035 64.260 62.300 -0.126 0.000 1.084 129 V CB -0.787 30.907 31.823 -0.216 0.000 0.676 129 V HN 0.665 nan 8.190 nan 0.000 0.469 130 Y N 0.955 121.299 120.300 0.073 0.000 2.509 130 Y HA -0.079 4.935 4.550 0.773 0.000 0.293 130 Y C 2.573 178.585 175.900 0.187 0.000 1.133 130 Y CA 1.515 59.714 58.100 0.166 0.000 1.283 130 Y CB -0.827 37.753 38.460 0.200 0.000 1.001 130 Y HN 0.287 nan 8.280 nan 0.000 0.555 131 T N -0.208 114.462 114.554 0.193 0.000 2.652 131 T HA -0.282 4.540 4.350 0.788 0.000 0.267 131 T C 2.276 177.062 174.700 0.142 0.000 1.039 131 T CA 1.631 63.811 62.100 0.132 0.000 1.153 131 T CB -0.621 68.292 68.868 0.076 0.000 0.863 131 T HN 0.441 nan 8.240 nan 0.000 0.428 132 A N 1.381 124.259 122.820 0.098 0.000 1.969 132 A HA -0.071 4.721 4.320 0.788 0.000 0.218 132 A C 2.368 180.010 177.584 0.097 0.000 1.169 132 A CA 1.268 53.351 52.037 0.077 0.000 0.635 132 A CB -0.458 18.566 19.000 0.040 0.000 0.810 132 A HN 0.408 nan 8.150 nan 0.000 0.445 133 R N -1.911 118.665 120.500 0.127 0.000 2.092 133 R HA -0.036 4.777 4.340 0.788 0.000 0.231 133 R C 1.762 178.132 176.300 0.117 0.000 1.119 133 R CA 1.523 57.691 56.100 0.114 0.000 0.970 133 R CB -0.369 30.006 30.300 0.124 0.000 0.864 133 R HN 0.586 nan 8.270 nan 0.000 0.440 134 F N 0.618 120.581 119.950 0.023 0.000 2.163 134 F HA -0.087 4.917 4.527 0.795 0.000 0.297 134 F C 2.141 177.905 175.800 -0.060 0.000 1.094 134 F CA 0.931 58.882 58.000 -0.081 0.000 1.290 134 F CB -0.114 38.739 39.000 -0.244 0.000 1.017 134 F HN -0.081 nan 8.300 nan 0.000 0.483 135 L N -0.491 120.821 121.223 0.150 0.000 2.079 135 L HA -0.258 4.555 4.340 0.788 0.000 0.210 135 L C 2.682 179.588 176.870 0.059 0.000 1.081 135 L CA 1.119 56.003 54.840 0.073 0.000 0.752 135 L CB -0.894 41.203 42.059 0.064 0.000 0.896 135 L HN 0.147 nan 8.230 nan 0.000 0.433 136 A N -0.602 122.258 122.820 0.066 0.000 1.933 136 A HA -0.140 4.653 4.320 0.788 0.000 0.218 136 A C 2.309 179.933 177.584 0.067 0.000 1.175 136 A CA 1.732 53.803 52.037 0.057 0.000 0.628 136 A CB -0.671 18.357 19.000 0.047 0.000 0.814 136 A HN 0.212 nan 8.150 nan 0.000 0.444 137 V N -0.098 119.859 119.914 0.072 0.000 2.323 137 V HA -0.209 4.384 4.120 0.788 0.000 0.244 137 V C 2.527 178.671 176.094 0.082 0.000 1.041 137 V CA 1.803 64.169 62.300 0.109 0.000 1.025 137 V CB -0.735 31.184 31.823 0.161 0.000 0.656 137 V HN 0.565 nan 8.190 nan 0.000 0.451 138 L N -0.183 120.986 121.223 -0.089 0.000 2.127 138 L HA -0.192 4.621 4.340 0.788 0.000 0.211 138 L C 2.303 179.210 176.870 0.062 0.000 1.089 138 L CA 1.633 56.287 54.840 -0.310 0.000 0.757 138 L CB -0.518 41.395 42.059 -0.244 0.000 0.899 138 L HN 0.396 nan 8.230 nan 0.000 0.434 139 E N -0.567 119.685 120.200 0.088 0.000 2.489 139 E HA 0.049 4.872 4.350 0.788 0.000 0.193 139 E C 1.394 178.081 176.600 0.144 0.000 1.057 139 E CA 0.474 56.947 56.400 0.122 0.000 0.866 139 E CB 0.260 30.006 29.700 0.077 0.000 0.916 139 E HN 0.535 nan 8.360 nan 0.000 0.500 140 G N 2.061 110.960 108.800 0.165 0.000 2.176 140 G HA2 -0.371 4.061 3.960 0.788 0.000 0.253 140 G HA3 -0.371 4.061 3.960 0.788 0.000 0.253 140 G C 0.973 175.923 174.900 0.082 0.000 0.979 140 G CA 0.540 45.719 45.100 0.133 0.000 0.641 140 G HN 0.326 nan 8.290 nan 0.000 0.530 141 R N 0.286 120.831 120.500 0.073 0.000 2.173 141 R HA 0.334 5.146 4.340 0.788 0.000 0.208 141 R C 1.233 177.558 176.300 0.042 0.000 1.035 141 R CA 1.336 57.466 56.100 0.050 0.000 1.004 141 R CB -0.004 30.323 30.300 0.044 0.000 0.917 141 R HN 0.479 nan 8.270 nan 0.000 0.462 142 S N -0.474 115.257 115.700 0.052 0.000 2.536 142 S HA 0.221 5.164 4.470 0.788 0.000 0.298 142 S C 0.077 174.703 174.600 0.043 0.000 1.083 142 S CA -0.798 57.425 58.200 0.039 0.000 0.995 142 S CB 1.868 65.088 63.200 0.033 0.000 1.058 142 S HN 0.151 nan 8.310 nan 0.000 0.488 143 E N 1.712 121.924 120.200 0.021 0.000 2.474 143 E HA 0.246 5.068 4.350 0.788 0.000 0.194 143 E C -0.010 176.588 176.600 -0.004 0.000 1.041 143 E CA 0.375 56.779 56.400 0.008 0.000 0.874 143 E CB 0.284 29.979 29.700 -0.010 0.000 0.914 143 E HN 0.596 nan 8.360 nan 0.000 0.498 144 K N -0.393 120.006 120.400 -0.001 0.000 2.622 144 K HA 0.264 5.057 4.320 0.788 0.000 0.273 144 K C -2.005 174.576 176.600 -0.032 0.000 0.957 144 K CA -0.450 55.824 56.287 -0.022 0.000 0.861 144 K CB 1.940 34.425 32.500 -0.026 0.000 1.405 144 K HN -0.093 nan 8.250 nan 0.000 0.406 145 V N 2.560 122.427 119.914 -0.079 0.000 2.656 145 V HA 0.557 5.149 4.120 0.788 0.000 0.307 145 V C -1.533 174.493 176.094 -0.114 0.000 1.051 145 V CA -0.285 61.947 62.300 -0.113 0.000 0.893 145 V CB 1.874 33.517 31.823 -0.300 0.000 0.999 145 V HN 0.859 nan 8.190 nan 0.000 0.426 146 E N 4.642 124.818 120.200 -0.041 0.000 2.199 146 E HA 0.612 5.435 4.350 0.788 0.000 0.269 146 E C -1.419 175.110 176.600 -0.119 0.000 0.899 146 E CA -0.772 55.547 56.400 -0.136 0.000 0.772 146 E CB 2.610 32.250 29.700 -0.100 0.000 1.155 146 E HN 0.532 nan 8.360 nan 0.000 0.408 147 V N 4.088 123.827 119.914 -0.292 0.000 2.357 147 V HA 0.240 4.832 4.120 0.788 0.000 0.284 147 V C -0.605 175.283 176.094 -0.343 0.000 1.018 147 V CA -0.679 61.465 62.300 -0.260 0.000 0.841 147 V CB 0.927 32.555 31.823 -0.325 0.000 0.991 147 V HN 0.642 nan 8.190 nan 0.000 0.437 148 H N 3.152 122.270 119.070 0.080 0.000 2.658 148 H HA 0.732 5.760 4.556 0.787 0.000 0.337 148 H C -0.098 175.268 175.328 0.064 0.000 1.009 148 H CA -0.156 55.927 56.048 0.059 0.000 1.231 148 H CB 2.275 32.074 29.762 0.061 0.000 1.508 148 H HN 0.773 nan 8.280 nan 0.000 0.517 149 S N 2.474 118.264 115.700 0.150 0.000 2.752 149 S HA 0.318 5.260 4.470 0.788 0.000 0.284 149 S C 0.917 175.508 174.600 -0.015 0.000 1.189 149 S CA -0.919 57.325 58.200 0.073 0.000 0.835 149 S CB 2.663 65.908 63.200 0.074 0.000 1.192 149 S HN 0.418 nan 8.310 nan 0.000 0.506 150 R N -0.203 120.202 120.500 -0.158 0.000 2.081 150 R HA 0.007 4.820 4.340 0.788 0.000 0.235 150 R C 0.907 176.946 176.300 -0.434 0.000 1.131 150 R CA 1.867 57.729 56.100 -0.396 0.000 0.960 150 R CB -1.019 28.854 30.300 -0.712 0.000 0.856 150 R HN 0.816 nan 8.270 nan 0.000 0.436 151 Y N -0.924 119.418 120.300 0.070 0.000 2.458 151 Y HA 0.248 5.267 4.550 0.781 0.000 0.256 151 Y C 0.155 176.107 175.900 0.087 0.000 1.159 151 Y CA -0.111 58.033 58.100 0.073 0.000 1.261 151 Y CB 0.583 39.082 38.460 0.065 0.000 1.119 151 Y HN -0.165 nan 8.280 nan 0.000 0.524 152 T N -0.001 114.655 114.554 0.170 0.000 2.912 152 T HA 0.324 5.147 4.350 0.788 0.000 0.299 152 T C -1.244 173.492 174.700 0.060 0.000 1.052 152 T CA -0.951 61.223 62.100 0.123 0.000 0.996 152 T CB 2.246 71.183 68.868 0.115 0.000 1.070 152 T HN -0.041 nan 8.240 nan 0.000 0.465 153 N N 1.206 119.914 118.700 0.013 0.000 2.540 153 N HA 0.633 5.846 4.740 0.788 0.000 0.275 153 N C -1.411 174.015 175.510 -0.140 0.000 1.053 153 N CA -0.375 52.662 53.050 -0.022 0.000 0.876 153 N CB 1.534 40.056 38.487 0.060 0.000 1.284 153 N HN 1.001 nan 8.380 nan 0.000 0.518 154 A N 1.698 124.383 122.820 -0.225 0.000 2.515 154 A HA 0.830 5.622 4.320 0.788 0.000 0.296 154 A C -0.571 176.891 177.584 -0.204 0.000 1.094 154 A CA -0.559 51.342 52.037 -0.227 0.000 0.718 154 A CB 1.235 20.105 19.000 -0.216 0.000 1.307 154 A HN 0.595 nan 8.150 nan 0.000 0.408 155 T N -1.962 112.505 114.554 -0.146 0.000 2.906 155 T HA 0.716 5.538 4.350 0.788 0.000 0.295 155 T C -1.208 173.492 174.700 -0.000 0.000 1.061 155 T CA -0.432 61.610 62.100 -0.097 0.000 1.000 155 T CB 1.390 70.205 68.868 -0.088 0.000 1.103 155 T HN 1.229 nan 8.240 nan 0.000 0.486 156 F N 2.614 122.431 119.950 -0.222 0.000 2.536 156 F HA 0.656 5.660 4.527 0.795 0.000 0.322 156 F C -0.355 175.376 175.800 -0.115 0.000 1.144 156 F CA -0.107 57.781 58.000 -0.188 0.000 0.924 156 F CB 1.784 40.515 39.000 -0.449 0.000 1.181 156 F HN 1.101 nan 8.300 nan 0.000 0.438 157 T N 3.738 118.043 114.554 -0.413 0.000 2.864 157 T HA 0.671 5.494 4.350 0.788 0.000 0.299 157 T C -3.278 171.277 174.700 -0.243 0.000 1.166 157 T CA -2.333 59.622 62.100 -0.242 0.000 1.007 157 T CB 2.232 71.013 68.868 -0.145 0.000 1.219 157 T HN 0.288 nan 8.240 nan 0.000 0.506 158 P HA 0.214 nan 4.420 nan 0.000 0.275 158 P C -0.873 176.210 177.300 -0.361 0.000 1.228 158 P CA -0.314 62.519 63.100 -0.445 0.000 0.786 158 P CB 0.372 31.848 31.700 -0.373 0.000 0.927 159 N N 3.213 121.658 118.700 -0.425 0.000 2.420 159 N HA 0.127 5.340 4.740 0.788 0.000 0.249 159 N C -1.117 174.254 175.510 -0.231 0.000 1.033 159 N CA -1.965 50.940 53.050 -0.241 0.000 0.944 159 N CB 0.781 39.165 38.487 -0.172 0.000 1.113 159 N HN 0.238 nan 8.380 nan 0.000 0.502 160 P HA -0.141 nan 4.420 nan 0.000 0.223 160 P C 0.707 177.934 177.300 -0.123 0.000 1.144 160 P CA 0.761 63.772 63.100 -0.149 0.000 0.783 160 P CB 0.205 31.838 31.700 -0.111 0.000 0.771 161 A N -0.454 122.303 122.820 -0.104 0.000 2.168 161 A HA 0.370 5.162 4.320 0.788 0.000 0.215 161 A C 1.238 178.779 177.584 -0.072 0.000 1.152 161 A CA 0.900 52.892 52.037 -0.075 0.000 0.716 161 A CB -0.463 18.505 19.000 -0.053 0.000 0.794 161 A HN 0.360 nan 8.150 nan 0.000 0.465 162 A N -0.110 122.649 122.820 -0.102 0.000 2.513 162 A HA 0.614 5.406 4.320 0.788 0.000 0.296 162 A C -3.179 174.322 177.584 -0.139 0.000 1.052 162 A CA -1.373 50.616 52.037 -0.080 0.000 0.714 162 A CB 1.051 20.031 19.000 -0.033 0.000 1.279 162 A HN 0.043 nan 8.150 nan 0.000 0.397 163 P HA 0.226 nan 4.420 nan 0.000 0.269 163 P C -0.504 176.714 177.300 -0.137 0.000 1.209 163 P CA 0.865 63.802 63.100 -0.272 0.000 0.776 163 P CB 0.005 31.560 31.700 -0.243 0.000 0.876 164 Y N -1.910 118.309 120.300 -0.134 0.000 3.929 164 Y HA -0.235 4.787 4.550 0.787 0.000 0.225 164 Y C 0.857 176.735 175.900 -0.036 0.000 1.200 164 Y CA 1.078 59.167 58.100 -0.019 0.000 1.791 164 Y CB -2.851 35.673 38.460 0.108 0.000 1.561 164 Y HN 0.564 nan 8.280 nan 0.000 0.657 165 T N -2.829 111.528 114.554 -0.329 0.000 2.916 165 T HA 0.876 5.698 4.350 0.788 0.000 0.292 165 T C -0.678 173.596 174.700 -0.709 0.000 1.055 165 T CA -0.788 61.229 62.100 -0.139 0.000 1.009 165 T CB 2.593 71.450 68.868 -0.019 0.000 1.118 165 T HN 0.095 nan 8.240 nan 0.000 0.497 166 F N -0.698 119.280 119.950 0.046 0.000 2.662 166 F HA 0.669 5.671 4.527 0.791 0.000 0.312 166 F C -0.049 175.724 175.800 -0.045 0.000 1.113 166 F CA -0.900 56.986 58.000 -0.189 0.000 0.951 166 F CB 2.703 41.394 39.000 -0.515 0.000 1.344 166 F HN 0.643 nan 8.300 nan 0.000 0.462 167 T N 2.520 117.042 114.554 -0.053 0.000 2.848 167 T HA 0.532 5.354 4.350 0.788 0.000 0.285 167 T C -1.631 173.134 174.700 0.109 0.000 0.995 167 T CA -0.422 61.739 62.100 0.101 0.000 0.970 167 T CB 1.625 70.499 68.868 0.010 0.000 0.976 167 T HN 0.441 nan 8.240 nan 0.000 0.441 168 L N 3.589 125.028 121.223 0.360 0.000 2.280 168 L HA 0.660 5.472 4.340 0.788 0.000 0.287 168 L C -0.321 176.558 176.870 0.015 0.000 1.023 168 L CA -0.246 54.800 54.840 0.344 0.000 0.819 168 L CB 0.725 43.126 42.059 0.570 0.000 1.212 168 L HN 0.513 nan 8.230 nan 0.000 0.420 169 K N 5.045 125.369 120.400 -0.127 0.000 2.345 169 K HA 0.662 5.455 4.320 0.788 0.000 0.255 169 K C -1.746 174.579 176.600 -0.457 0.000 0.934 169 K CA -0.540 55.577 56.287 -0.284 0.000 0.801 169 K CB 1.483 33.878 32.500 -0.175 0.000 1.137 169 K HN 0.764 nan 8.250 nan 0.000 0.424 170 C N 2.277 121.118 119.300 -0.765 0.000 2.994 170 C HA 0.644 5.576 4.460 0.788 0.000 0.305 170 C C -1.147 173.454 174.990 -0.648 0.000 1.251 170 C CA -0.167 58.362 59.018 -0.815 0.000 1.478 170 C CB 1.809 28.713 27.740 -1.394 0.000 1.922 170 C HN 0.877 nan 8.230 nan 0.000 0.472 171 T N 3.889 118.255 114.554 -0.314 0.000 2.815 171 T HA 0.520 5.343 4.350 0.788 0.000 0.289 171 T C -0.559 174.159 174.700 0.031 0.000 1.000 171 T CA -0.065 61.958 62.100 -0.129 0.000 0.958 171 T CB 1.253 70.079 68.868 -0.070 0.000 0.944 171 T HN 0.694 nan 8.240 nan 0.000 0.442 172 S N 2.554 118.366 115.700 0.186 0.000 2.509 172 S HA 0.798 5.740 4.470 0.788 0.000 0.297 172 S C 0.320 175.067 174.600 0.244 0.000 1.118 172 S CA -0.856 57.517 58.200 0.289 0.000 1.074 172 S CB 1.446 64.933 63.200 0.478 0.000 1.038 172 S HN 0.868 nan 8.310 nan 0.000 0.498 173 T N 0.572 115.269 114.554 0.238 0.000 2.916 173 T HA 0.787 5.609 4.350 0.788 0.000 0.292 173 T C -0.705 174.119 174.700 0.206 0.000 1.055 173 T CA -0.992 61.237 62.100 0.217 0.000 1.009 173 T CB 1.738 70.734 68.868 0.213 0.000 1.118 173 T HN 0.577 nan 8.240 nan 0.000 0.497 174 R N 1.438 122.007 120.500 0.114 0.000 2.698 174 R HA 0.609 5.422 4.340 0.788 0.000 0.275 174 R C -2.814 173.497 176.300 0.018 0.000 1.001 174 R CA -2.045 54.027 56.100 -0.047 0.000 0.896 174 R CB 2.223 32.473 30.300 -0.084 0.000 1.218 174 R HN 0.542 nan 8.270 nan 0.000 0.462 189 E N 0.466 120.703 120.200 0.061 0.000 2.319 189 E HA 0.711 5.534 4.350 0.788 0.000 0.268 189 E C 0.315 176.976 176.600 0.101 0.000 1.050 189 E CA -0.731 55.709 56.400 0.067 0.000 0.878 189 E CB 1.430 31.157 29.700 0.044 0.000 1.066 189 E HN 0.363 nan 8.360 nan 0.000 0.406 190 T N -1.224 113.406 114.554 0.127 0.000 2.901 190 T HA 0.689 5.511 4.350 0.788 0.000 0.293 190 T C -1.212 173.650 174.700 0.269 0.000 1.084 190 T CA -0.879 61.321 62.100 0.167 0.000 1.008 190 T CB 1.094 70.034 68.868 0.120 0.000 1.170 190 T HN 0.386 nan 8.240 nan 0.000 0.509 191 F N 0.458 120.467 119.950 0.098 0.000 2.722 191 F HA 0.477 5.475 4.527 0.785 0.000 0.336 191 F C -1.197 174.721 175.800 0.197 0.000 1.216 191 F CA -0.788 57.285 58.000 0.122 0.000 1.065 191 F CB 1.640 40.700 39.000 0.101 0.000 1.325 191 F HN 0.789 nan 8.300 nan 0.000 0.524 192 E N 6.449 126.365 120.200 -0.472 0.000 2.216 192 E HA 0.408 5.231 4.350 0.788 0.000 0.279 192 E C -1.299 174.904 176.600 -0.663 0.000 0.997 192 E CA -0.590 55.547 56.400 -0.438 0.000 0.817 192 E CB 1.760 31.310 29.700 -0.250 0.000 1.096 192 E HN 0.577 nan 8.360 nan 0.000 0.393 193 W N 0.783 121.644 121.300 -0.732 0.000 3.213 193 W HA 0.517 5.646 4.660 0.782 0.000 0.318 193 W C -1.478 174.782 176.519 -0.431 0.000 1.248 193 W CA -0.895 56.007 57.345 -0.738 0.000 1.187 193 W CB 0.684 29.424 29.460 -1.200 0.000 1.403 193 W HN 0.192 nan 8.180 nan 0.000 0.556 194 T N 1.640 116.109 114.554 -0.142 0.000 2.916 194 T HA 0.521 5.344 4.350 0.788 0.000 0.298 194 T C -1.239 173.520 174.700 0.098 0.000 1.031 194 T CA -0.428 61.619 62.100 -0.088 0.000 0.993 194 T CB 2.482 71.313 68.868 -0.061 0.000 1.045 194 T HN 0.320 nan 8.240 nan 0.000 0.454 195 V N 3.380 123.428 119.914 0.223 0.000 2.483 195 V HA 0.432 5.025 4.120 0.788 0.000 0.297 195 V C -0.429 175.880 176.094 0.358 0.000 1.027 195 V CA -0.926 61.582 62.300 0.347 0.000 0.855 195 V CB 1.930 33.984 31.823 0.386 0.000 0.995 195 V HN 0.760 nan 8.190 nan 0.000 0.424 196 E N 3.580 123.986 120.200 0.343 0.000 2.249 196 E HA 0.456 5.279 4.350 0.788 0.000 0.280 196 E C -1.224 175.570 176.600 0.323 0.000 1.016 196 E CA -0.172 56.423 56.400 0.326 0.000 0.830 196 E CB 1.793 31.606 29.700 0.189 0.000 1.081 196 E HN 0.479 nan 8.360 nan 0.000 0.395 197 F N 2.686 122.833 119.950 0.329 0.000 2.402 197 F HA 0.096 5.094 4.527 0.786 0.000 0.355 197 F C 0.903 176.875 175.800 0.287 0.000 1.123 197 F CA -0.985 57.233 58.000 0.363 0.000 1.021 197 F CB 1.053 40.330 39.000 0.463 0.000 1.160 197 F HN 0.312 nan 8.300 nan 0.000 0.451 198 D N 1.637 122.249 120.400 0.354 0.000 2.398 198 D HA -0.007 5.106 4.640 0.788 0.000 0.264 198 D C 1.374 177.842 176.300 0.280 0.000 1.263 198 D CA -0.445 53.702 54.000 0.246 0.000 1.037 198 D CB 0.085 40.977 40.800 0.154 0.000 1.101 198 D HN 0.309 nan 8.370 nan 0.000 0.551 199 V N -0.247 119.791 119.914 0.207 0.000 2.332 199 V HA -0.194 4.398 4.120 0.788 0.000 0.248 199 V C 2.192 178.400 176.094 0.190 0.000 1.055 199 V CA 2.899 65.327 62.300 0.215 0.000 1.038 199 V CB -1.020 30.896 31.823 0.155 0.000 0.651 199 V HN 0.689 nan 8.190 nan 0.000 0.450 200 A N -0.600 122.310 122.820 0.151 0.000 1.872 200 A HA -0.188 4.605 4.320 0.788 0.000 0.214 200 A C 2.017 179.687 177.584 0.144 0.000 1.187 200 A CA 1.686 53.791 52.037 0.112 0.000 0.614 200 A CB -0.578 18.470 19.000 0.080 0.000 0.826 200 A HN 0.676 nan 8.150 nan 0.000 0.442 201 E N 0.058 120.396 120.200 0.230 0.000 2.110 201 E HA -0.110 4.713 4.350 0.788 0.000 0.193 201 E C 2.267 179.159 176.600 0.487 0.000 0.988 201 E CA 1.316 57.924 56.400 0.347 0.000 0.804 201 E CB -0.134 29.788 29.700 0.369 0.000 0.745 201 E HN 0.563 nan 8.360 nan 0.000 0.458 202 S N 0.915 116.906 115.700 0.485 0.000 2.368 202 S HA -0.127 4.816 4.470 0.788 0.000 0.224 202 S C 1.848 176.573 174.600 0.209 0.000 1.029 202 S CA 0.639 59.096 58.200 0.428 0.000 0.988 202 S CB -0.175 63.393 63.200 0.613 0.000 0.838 202 S HN 0.129 nan 8.310 nan 0.000 0.462 203 L N 1.790 123.111 121.223 0.163 0.000 2.093 203 L HA 0.072 4.885 4.340 0.788 0.000 0.208 203 L C 2.071 178.921 176.870 -0.032 0.000 1.085 203 L CA 1.671 56.546 54.840 0.059 0.000 0.755 203 L CB -0.785 41.295 42.059 0.036 0.000 0.904 203 L HN 0.305 nan 8.230 nan 0.000 0.435 204 M N -1.634 117.904 119.600 -0.104 0.000 2.117 204 M HA -0.208 4.745 4.480 0.788 0.000 0.262 204 M C 2.114 178.128 176.300 -0.476 0.000 1.065 204 M CA 1.556 56.628 55.300 -0.380 0.000 1.114 204 M CB -0.540 31.664 32.600 -0.660 0.000 1.361 204 M HN 0.330 nan 8.290 nan 0.000 0.408 205 L N 0.540 121.641 121.223 -0.203 0.000 2.046 205 L HA -0.204 4.608 4.340 0.788 0.000 0.208 205 L C 2.561 179.475 176.870 0.073 0.000 1.077 205 L CA 1.894 56.782 54.840 0.080 0.000 0.747 205 L CB -0.830 41.325 42.059 0.161 0.000 0.896 205 L HN 0.314 nan 8.230 nan 0.000 0.432 206 Q N -0.500 119.307 119.800 0.012 0.000 2.084 206 Q HA -0.188 4.624 4.340 0.788 0.000 0.202 206 Q C 2.225 178.234 176.000 0.014 0.000 0.978 206 Q CA 1.267 57.077 55.803 0.012 0.000 0.844 206 Q CB -0.021 28.720 28.738 0.004 0.000 0.898 206 Q HN 0.423 nan 8.270 nan 0.000 0.426 207 R N -0.398 120.096 120.500 -0.010 0.000 2.092 207 R HA -0.072 4.741 4.340 0.788 0.000 0.231 207 R C 2.092 178.396 176.300 0.007 0.000 1.119 207 R CA 0.776 56.863 56.100 -0.021 0.000 0.970 207 R CB -1.266 29.006 30.300 -0.046 0.000 0.864 207 R HN 0.304 nan 8.270 nan 0.000 0.440 208 F N 1.397 121.285 119.950 -0.104 0.000 2.102 208 F HA -0.134 4.861 4.527 0.781 0.000 0.298 208 F C 1.999 177.801 175.800 0.004 0.000 1.105 208 F CA 1.406 59.391 58.000 -0.025 0.000 1.239 208 F CB -0.178 38.875 39.000 0.089 0.000 0.991 208 F HN -0.122 nan 8.300 nan 0.000 0.474 209 L N -0.603 120.684 121.223 0.108 0.000 2.093 209 L HA -0.202 4.611 4.340 0.788 0.000 0.208 209 L C 2.333 179.161 176.870 -0.071 0.000 1.085 209 L CA 1.563 56.400 54.840 -0.004 0.000 0.755 209 L CB -1.185 40.916 42.059 0.071 0.000 0.904 209 L HN 0.152 nan 8.230 nan 0.000 0.435 210 T N -0.969 113.560 114.554 -0.041 0.000 2.684 210 T HA -0.201 4.622 4.350 0.788 0.000 0.267 210 T C 1.956 176.632 174.700 -0.041 0.000 1.036 210 T CA 1.187 63.268 62.100 -0.033 0.000 1.148 210 T CB -0.105 68.742 68.868 -0.035 0.000 0.863 210 T HN 0.299 nan 8.240 nan 0.000 0.436 211 Q N 0.613 120.353 119.800 -0.099 0.000 2.079 211 Q HA 0.048 4.860 4.340 0.788 0.000 0.200 211 Q C 2.755 178.710 176.000 -0.075 0.000 0.974 211 Q CA 1.434 57.209 55.803 -0.047 0.000 0.840 211 Q CB -0.695 27.954 28.738 -0.148 0.000 0.898 211 Q HN 0.572 nan 8.270 nan 0.000 0.430 212 A N 1.145 123.733 122.820 -0.386 0.000 1.908 212 A HA -0.163 4.630 4.320 0.788 0.000 0.218 212 A C 2.183 179.650 177.584 -0.196 0.000 1.181 212 A CA 1.124 52.823 52.037 -0.563 0.000 0.627 212 A CB -0.799 17.788 19.000 -0.687 0.000 0.818 212 A HN 0.332 nan 8.150 nan 0.000 0.445 213 L N -1.725 119.464 121.223 -0.057 0.000 2.056 213 L HA -0.195 4.618 4.340 0.788 0.000 0.207 213 L C 2.614 179.560 176.870 0.126 0.000 1.078 213 L CA 2.083 56.948 54.840 0.041 0.000 0.749 213 L CB -0.463 41.628 42.059 0.052 0.000 0.901 213 L HN 0.692 nan 8.230 nan 0.000 0.433 214 H N -1.223 117.879 119.070 0.054 0.000 2.290 214 H HA -0.250 4.779 4.556 0.787 0.000 0.298 214 H C 2.000 177.377 175.328 0.083 0.000 1.087 214 H CA 2.474 58.578 56.048 0.092 0.000 1.291 214 H CB -0.216 29.526 29.762 -0.032 0.000 1.369 214 H HN 0.288 nan 8.280 nan 0.000 0.492 215 Y N -0.496 119.874 120.300 0.117 0.000 2.220 215 Y HA -0.139 4.881 4.550 0.782 0.000 0.291 215 Y C 2.611 178.518 175.900 0.012 0.000 1.129 215 Y CA 1.294 59.423 58.100 0.048 0.000 1.161 215 Y CB -0.272 38.195 38.460 0.012 0.000 0.997 215 Y HN 0.294 nan 8.280 nan 0.000 0.522 216 N N -0.640 118.147 118.700 0.145 0.000 2.289 216 N HA -0.138 5.075 4.740 0.788 0.000 0.184 216 N C 1.486 177.005 175.510 0.016 0.000 1.016 216 N CA 1.664 54.781 53.050 0.110 0.000 0.872 216 N CB -0.185 38.380 38.487 0.131 0.000 0.973 216 N HN 0.129 nan 8.380 nan 0.000 0.433 217 T N -1.597 112.944 114.554 -0.021 0.000 3.035 217 T HA 0.161 4.984 4.350 0.788 0.000 0.268 217 T C 1.166 175.683 174.700 -0.306 0.000 1.109 217 T CA 1.022 63.043 62.100 -0.132 0.000 1.119 217 T CB -0.131 68.697 68.868 -0.068 0.000 0.900 217 T HN 0.469 nan 8.240 nan 0.000 0.503 218 G N 0.293 108.931 108.800 -0.270 0.000 2.184 218 G HA2 -0.196 4.237 3.960 0.788 0.000 0.206 218 G HA3 -0.196 4.237 3.960 0.788 0.000 0.206 218 G C 0.630 175.289 174.900 -0.402 0.000 0.995 218 G CA -0.266 44.651 45.100 -0.304 0.000 0.651 218 G HN 0.464 nan 8.290 nan 0.000 0.511 219 F N 1.259 120.975 119.950 -0.390 0.000 2.546 219 F HA 0.331 5.330 4.527 0.787 0.000 0.298 219 F C 2.487 178.055 175.800 -0.386 0.000 1.120 219 F CA 1.605 59.310 58.000 -0.492 0.000 1.456 219 F CB 0.141 38.519 39.000 -1.036 0.000 1.088 219 F HN 0.380 nan 8.300 nan 0.000 0.572 220 A N -0.734 121.949 122.820 -0.228 0.000 2.390 220 A HA 0.220 5.013 4.320 0.788 0.000 0.232 220 A C 1.256 178.816 177.584 -0.040 0.000 1.233 220 A CA -0.388 51.559 52.037 -0.151 0.000 0.907 220 A CB -0.145 18.702 19.000 -0.255 0.000 0.967 220 A HN 0.101 nan 8.150 nan 0.000 0.512 221 R N 0.000 120.464 120.500 -0.060 0.000 2.786 221 R HA 0.000 4.813 4.340 0.788 0.000 0.208 221 R CA 0.000 56.082 56.100 -0.031 0.000 0.921 221 R CB 0.000 30.265 30.300 -0.057 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535