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 2rci_1_A DATA FIRST_RESID 41 DATA SEQUENCE TNFNEIFYVE PQYIAQAIRL TNTFQGAIDP LTLNFNFEKA LQIANGLPNA DATA SEQUENCE GVTGTINQSV IHQTIEVSVM ISQIKEIIRS VLGLVINSAN FWNSVVSAIT DATA SEQUENCE NTFTNLEPQV DENWIVWRNL SATQTSYFYK ILFSIQNEDT GRFMAILPIA DATA SEQUENCE FEITVDVQKQ QLLFITIKDS ARYEVKMKAL TVVQALDS 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 41 T HA 0.000 nan 4.350 nan 0.000 0.228 41 T C 0.000 174.788 174.700 0.147 0.000 1.109 41 T CA 0.000 62.205 62.100 0.176 0.000 1.349 41 T CB 0.000 68.988 68.868 0.200 0.000 0.612 42 N N 1.449 120.201 118.700 0.087 0.000 2.230 42 N HA 0.372 5.113 4.740 0.002 0.000 0.202 42 N C -0.856 174.524 175.510 -0.217 0.000 1.119 42 N CA -0.248 52.748 53.050 -0.089 0.000 0.851 42 N CB 0.330 38.700 38.487 -0.194 0.000 0.990 42 N HN 0.519 nan 8.380 nan 0.000 0.497 43 F N 0.103 120.099 119.950 0.075 0.000 2.492 43 F HA 0.326 4.853 4.527 0.001 0.000 0.327 43 F C 0.427 176.168 175.800 -0.098 0.000 1.079 43 F CA -1.333 56.645 58.000 -0.036 0.000 0.967 43 F CB 0.858 39.795 39.000 -0.106 0.000 1.169 43 F HN -0.129 nan 8.300 nan 0.000 0.472 44 N N 2.498 121.075 118.700 -0.206 0.000 2.402 44 N HA 0.047 4.788 4.740 0.002 0.000 0.252 44 N C -0.869 174.376 175.510 -0.441 0.000 1.118 44 N CA 0.025 52.633 53.050 -0.736 0.000 0.945 44 N CB 0.077 37.807 38.487 -1.262 0.000 1.147 44 N HN 0.622 nan 8.380 nan 0.000 0.495 45 E N 2.945 122.970 120.200 -0.292 0.000 2.227 45 E HA 0.338 4.689 4.350 0.002 0.000 0.282 45 E C -0.294 176.174 176.600 -0.219 0.000 1.015 45 E CA -0.274 55.973 56.400 -0.255 0.000 0.823 45 E CB 1.387 31.063 29.700 -0.040 0.000 1.081 45 E HN 0.500 nan 8.360 nan 0.000 0.396 46 I N 3.736 124.094 120.570 -0.353 0.000 2.439 46 I HA 0.243 4.414 4.170 0.002 0.000 0.283 46 I C -1.003 175.102 176.117 -0.020 0.000 1.023 46 I CA -0.436 60.794 61.300 -0.116 0.000 1.100 46 I CB 0.788 38.673 38.000 -0.192 0.000 1.238 46 I HN 0.404 nan 8.210 nan 0.000 0.445 47 F N 5.791 125.786 119.950 0.076 0.000 2.405 47 F HA 0.310 4.838 4.527 0.001 0.000 0.355 47 F C -0.219 175.699 175.800 0.196 0.000 1.121 47 F CA -0.507 57.560 58.000 0.111 0.000 1.112 47 F CB 0.911 39.941 39.000 0.050 0.000 1.126 47 F HN 0.374 nan 8.300 nan 0.000 0.481 48 Y N 5.420 125.864 120.300 0.239 0.000 2.837 48 Y HA 0.546 5.097 4.550 0.001 0.000 0.356 48 Y C -0.907 175.080 175.900 0.146 0.000 1.035 48 Y CA -0.818 57.402 58.100 0.201 0.000 1.165 48 Y CB 0.567 39.183 38.460 0.261 0.000 1.147 48 Y HN 0.360 nan 8.280 nan 0.000 0.628 49 V N -0.540 119.417 119.914 0.072 0.000 3.114 49 V HA 0.574 4.695 4.120 0.002 0.000 0.308 49 V C -0.558 175.558 176.094 0.037 0.000 1.168 49 V CA -1.322 61.035 62.300 0.095 0.000 1.015 49 V CB 1.974 33.918 31.823 0.201 0.000 1.050 49 V HN 0.429 nan 8.190 nan 0.000 0.433 50 E N 2.739 123.000 120.200 0.102 0.000 2.398 50 E HA 0.205 4.556 4.350 0.002 0.000 0.263 50 E C -1.865 174.762 176.600 0.046 0.000 1.046 50 E CA -1.212 55.230 56.400 0.070 0.000 0.908 50 E CB 1.063 30.844 29.700 0.135 0.000 0.963 50 E HN 0.602 nan 8.360 nan 0.000 0.431 51 P HA -0.259 nan 4.420 nan 0.000 0.218 51 P C 1.238 178.486 177.300 -0.086 0.000 1.148 51 P CA 1.404 64.474 63.100 -0.051 0.000 0.822 51 P CB 0.042 31.702 31.700 -0.065 0.000 0.784 52 Q N -1.860 117.832 119.800 -0.180 0.000 2.364 52 Q HA -0.162 4.179 4.340 0.002 0.000 0.207 52 Q C 0.687 176.434 176.000 -0.422 0.000 0.970 52 Q CA 1.367 56.965 55.803 -0.342 0.000 0.888 52 Q CB -0.674 27.763 28.738 -0.503 0.000 0.951 52 Q HN 0.288 nan 8.270 nan 0.000 0.469 53 Y N -0.065 120.237 120.300 0.004 0.000 2.507 53 Y HA 0.335 4.885 4.550 0.001 0.000 0.254 53 Y C 1.554 177.484 175.900 0.050 0.000 1.171 53 Y CA -1.002 57.112 58.100 0.023 0.000 1.238 53 Y CB 0.305 38.780 38.460 0.025 0.000 1.148 53 Y HN 0.029 nan 8.280 nan 0.000 0.525 54 I N -0.220 120.429 120.570 0.130 0.000 2.264 54 I HA -0.378 3.793 4.170 0.002 0.000 0.248 54 I C 2.531 178.720 176.117 0.119 0.000 1.111 54 I CA 1.389 62.754 61.300 0.107 0.000 1.382 54 I CB -0.388 37.599 38.000 -0.022 0.000 1.060 54 I HN 0.268 nan 8.210 nan 0.000 0.418 55 A N 0.296 123.165 122.820 0.082 0.000 1.873 55 A HA -0.348 3.973 4.320 0.002 0.000 0.218 55 A C 2.302 179.955 177.584 0.114 0.000 1.193 55 A CA 2.344 54.427 52.037 0.077 0.000 0.629 55 A CB -0.874 18.156 19.000 0.050 0.000 0.826 55 A HN 0.537 nan 8.150 nan 0.000 0.447 56 Q N -0.755 119.130 119.800 0.142 0.000 2.084 56 Q HA -0.096 4.244 4.340 0.002 0.000 0.202 56 Q C 2.169 178.254 176.000 0.141 0.000 0.978 56 Q CA 1.776 57.659 55.803 0.133 0.000 0.844 56 Q CB -0.399 28.426 28.738 0.146 0.000 0.898 56 Q HN 0.605 nan 8.270 nan 0.000 0.426 57 A N 0.677 123.611 122.820 0.191 0.000 1.908 57 A HA -0.199 4.122 4.320 0.002 0.000 0.218 57 A C 2.004 179.745 177.584 0.262 0.000 1.181 57 A CA 1.577 53.746 52.037 0.222 0.000 0.627 57 A CB -0.736 18.494 19.000 0.383 0.000 0.818 57 A HN 0.514 nan 8.150 nan 0.000 0.445 58 I N -1.178 119.575 120.570 0.304 0.000 2.226 58 I HA -0.249 3.922 4.170 0.002 0.000 0.245 58 I C 2.705 178.914 176.117 0.152 0.000 1.100 58 I CA 1.681 63.135 61.300 0.257 0.000 1.374 58 I CB -0.311 37.787 38.000 0.163 0.000 1.057 58 I HN 0.383 nan 8.210 nan 0.000 0.413 59 R N 1.316 121.885 120.500 0.115 0.000 2.080 59 R HA -0.179 4.162 4.340 0.002 0.000 0.236 59 R C 2.330 178.671 176.300 0.068 0.000 1.137 59 R CA 1.655 57.801 56.100 0.075 0.000 0.943 59 R CB -0.261 30.075 30.300 0.060 0.000 0.846 59 R HN 0.300 nan 8.270 nan 0.000 0.431 60 L N -0.243 121.033 121.223 0.088 0.000 2.093 60 L HA -0.119 4.222 4.340 0.002 0.000 0.208 60 L C 2.470 179.441 176.870 0.169 0.000 1.085 60 L CA 1.526 56.437 54.840 0.118 0.000 0.755 60 L CB -0.553 41.590 42.059 0.140 0.000 0.904 60 L HN 0.284 nan 8.230 nan 0.000 0.435 61 T N -0.398 114.206 114.554 0.083 0.000 2.708 61 T HA -0.149 4.202 4.350 0.002 0.000 0.266 61 T C 1.728 176.478 174.700 0.083 0.000 1.037 61 T CA 1.484 63.592 62.100 0.012 0.000 1.146 61 T CB -0.274 68.561 68.868 -0.057 0.000 0.865 61 T HN 0.270 nan 8.240 nan 0.000 0.435 62 N N 0.839 119.596 118.700 0.095 0.000 2.104 62 N HA -0.085 4.656 4.740 0.002 0.000 0.190 62 N C 2.049 177.592 175.510 0.054 0.000 1.024 62 N CA 1.412 54.515 53.050 0.089 0.000 0.853 62 N CB -0.835 37.694 38.487 0.070 0.000 1.008 62 N HN 0.365 nan 8.380 nan 0.000 0.424 63 T N 0.194 114.744 114.554 -0.007 0.000 2.746 63 T HA -0.042 4.309 4.350 0.002 0.000 0.267 63 T C 1.542 176.098 174.700 -0.239 0.000 1.039 63 T CA 0.835 62.842 62.100 -0.155 0.000 1.142 63 T CB -0.360 68.351 68.868 -0.260 0.000 0.866 63 T HN 0.195 nan 8.240 nan 0.000 0.444 64 F N 1.676 121.632 119.950 0.010 0.000 2.604 64 F HA 0.016 4.544 4.527 0.001 0.000 0.298 64 F C 2.531 178.481 175.800 0.250 0.000 1.131 64 F CA 0.192 58.228 58.000 0.060 0.000 1.457 64 F CB -0.348 38.614 39.000 -0.064 0.000 1.095 64 F HN 0.022 nan 8.300 nan 0.000 0.574 65 Q N 0.100 120.119 119.800 0.365 0.000 2.197 65 Q HA -0.167 4.174 4.340 0.002 0.000 0.207 65 Q C 2.556 178.678 176.000 0.204 0.000 0.984 65 Q CA 1.411 57.431 55.803 0.361 0.000 0.869 65 Q CB -1.245 27.628 28.738 0.226 0.000 0.906 65 Q HN 0.497 nan 8.270 nan 0.000 0.426 66 G N 0.519 109.381 108.800 0.103 0.000 2.498 66 G HA2 -0.087 3.874 3.960 0.002 0.000 0.219 66 G HA3 -0.087 3.874 3.960 0.002 0.000 0.219 66 G C 1.328 176.231 174.900 0.005 0.000 1.119 66 G CA 0.798 45.909 45.100 0.019 0.000 0.766 66 G HN 0.440 nan 8.290 nan 0.000 0.552 67 A N -0.071 122.788 122.820 0.065 0.000 2.251 67 A HA 0.408 4.729 4.320 0.002 0.000 0.209 67 A C 0.663 178.186 177.584 -0.103 0.000 1.187 67 A CA -0.069 51.923 52.037 -0.074 0.000 0.823 67 A CB 0.032 18.935 19.000 -0.163 0.000 0.846 67 A HN 0.196 nan 8.150 nan 0.000 0.486 68 I N 1.544 122.122 120.570 0.013 0.000 2.352 68 I HA 0.088 4.259 4.170 0.002 0.000 0.290 68 I C 0.140 176.232 176.117 -0.041 0.000 1.036 68 I CA -0.809 60.475 61.300 -0.027 0.000 1.336 68 I CB 0.356 38.336 38.000 -0.034 0.000 1.407 68 I HN 0.233 nan 8.210 nan 0.000 0.497 69 D N 9.635 130.001 120.400 -0.057 0.000 2.458 69 D HA 0.030 4.671 4.640 0.002 0.000 0.243 69 D C -1.484 174.811 176.300 -0.008 0.000 1.146 69 D CA -1.032 52.948 54.000 -0.033 0.000 0.877 69 D CB 1.843 42.625 40.800 -0.029 0.000 1.176 69 D HN 0.304 nan 8.370 nan 0.000 0.461 70 P HA -0.069 nan 4.420 nan 0.000 0.226 70 P C 1.418 178.729 177.300 0.019 0.000 1.153 70 P CA 0.685 63.789 63.100 0.008 0.000 0.777 70 P CB 0.530 32.233 31.700 0.006 0.000 0.794 71 L N -0.655 120.584 121.223 0.027 0.000 2.347 71 L HA 0.048 4.388 4.340 0.002 0.000 0.196 71 L C 2.654 179.565 176.870 0.068 0.000 1.072 71 L CA 1.695 56.559 54.840 0.040 0.000 0.817 71 L CB -1.308 40.773 42.059 0.037 0.000 1.029 71 L HN -0.020 nan 8.230 nan 0.000 0.478 72 T N -2.640 111.970 114.554 0.093 0.000 3.043 72 T HA 0.046 4.397 4.350 0.002 0.000 0.263 72 T C 1.246 176.087 174.700 0.235 0.000 1.094 72 T CA 0.157 62.370 62.100 0.188 0.000 1.127 72 T CB -0.055 68.953 68.868 0.233 0.000 0.905 72 T HN 0.229 nan 8.240 nan 0.000 0.490 73 L N -0.136 121.150 121.223 0.106 0.000 4.429 73 L HA -0.179 4.162 4.340 0.002 0.000 0.422 73 L C 0.369 177.229 176.870 -0.015 0.000 1.149 73 L CA 0.122 54.995 54.840 0.055 0.000 0.972 73 L CB -2.526 39.579 42.059 0.076 0.000 2.059 73 L HN 0.369 nan 8.230 nan 0.000 0.870 74 N N 0.500 119.113 118.700 -0.144 0.000 2.354 74 N HA 0.261 5.002 4.740 0.002 0.000 0.246 74 N C -0.473 174.908 175.510 -0.216 0.000 1.285 74 N CA -0.105 52.623 53.050 -0.537 0.000 0.925 74 N CB 0.485 38.541 38.487 -0.718 0.000 1.174 74 N HN 0.118 nan 8.380 nan 0.000 0.478 75 F N 1.727 121.468 119.950 -0.349 0.000 2.411 75 F HA 0.330 4.858 4.527 0.001 0.000 0.350 75 F C 0.288 176.042 175.800 -0.078 0.000 1.114 75 F CA -0.724 57.181 58.000 -0.159 0.000 1.135 75 F CB 0.420 39.347 39.000 -0.121 0.000 1.120 75 F HN 0.350 nan 8.300 nan 0.000 0.495 76 N N 6.580 124.973 118.700 -0.511 0.000 2.485 76 N HA 0.016 4.756 4.740 0.002 0.000 0.243 76 N C 0.662 175.895 175.510 -0.463 0.000 0.987 76 N CA -0.149 52.697 53.050 -0.340 0.000 0.940 76 N CB 0.414 38.770 38.487 -0.219 0.000 1.122 76 N HN 0.768 nan 8.380 nan 0.000 0.509 77 F N 3.788 123.548 119.950 -0.317 0.000 2.095 77 F HA -0.146 4.382 4.527 0.001 0.000 0.298 77 F C 2.196 177.927 175.800 -0.115 0.000 1.104 77 F CA 1.711 59.624 58.000 -0.146 0.000 1.232 77 F CB 0.056 39.068 39.000 0.020 0.000 0.987 77 F HN 0.668 nan 8.300 nan 0.000 0.475 78 E N 0.128 120.273 120.200 -0.092 0.000 2.051 78 E HA -0.322 4.029 4.350 0.002 0.000 0.192 78 E C 2.247 178.730 176.600 -0.195 0.000 0.991 78 E CA 1.554 57.859 56.400 -0.159 0.000 0.799 78 E CB -0.212 29.458 29.700 -0.049 0.000 0.748 78 E HN 0.276 nan 8.360 nan 0.000 0.449 79 K N 0.671 120.962 120.400 -0.182 0.000 2.057 79 K HA -0.073 4.248 4.320 0.002 0.000 0.207 79 K C 1.843 178.340 176.600 -0.171 0.000 1.049 79 K CA 1.466 57.653 56.287 -0.168 0.000 0.931 79 K CB -0.475 31.928 32.500 -0.161 0.000 0.714 79 K HN 0.197 nan 8.250 nan 0.000 0.440 80 A N 0.699 123.382 122.820 -0.229 0.000 1.908 80 A HA -0.117 4.204 4.320 0.002 0.000 0.218 80 A C 2.200 179.787 177.584 0.006 0.000 1.181 80 A CA 1.629 53.653 52.037 -0.022 0.000 0.627 80 A CB -0.706 18.284 19.000 -0.017 0.000 0.818 80 A HN 0.337 nan 8.150 nan 0.000 0.445 81 L N -0.776 120.318 121.223 -0.214 0.000 2.093 81 L HA -0.211 4.130 4.340 0.002 0.000 0.208 81 L C 2.900 179.698 176.870 -0.120 0.000 1.085 81 L CA 1.049 55.765 54.840 -0.206 0.000 0.755 81 L CB -0.485 41.346 42.059 -0.380 0.000 0.904 81 L HN 0.404 nan 8.230 nan 0.000 0.435 82 Q N 0.008 119.732 119.800 -0.127 0.000 2.050 82 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 82 Q C 2.313 178.253 176.000 -0.101 0.000 0.980 82 Q CA 1.674 57.416 55.803 -0.100 0.000 0.840 82 Q CB -0.302 28.377 28.738 -0.098 0.000 0.898 82 Q HN 0.557 nan 8.270 nan 0.000 0.424 83 I N 0.712 121.206 120.570 -0.127 0.000 2.179 83 I HA -0.285 3.886 4.170 0.002 0.000 0.242 83 I C 2.416 178.428 176.117 -0.174 0.000 1.088 83 I CA 1.091 62.261 61.300 -0.217 0.000 1.357 83 I CB -0.485 37.271 38.000 -0.407 0.000 1.051 83 I HN 0.087 nan 8.210 nan 0.000 0.409 84 A N 0.828 123.633 122.820 -0.025 0.000 1.917 84 A HA -0.316 4.005 4.320 0.002 0.000 0.219 84 A C 2.049 179.636 177.584 0.005 0.000 1.182 84 A CA 2.539 54.624 52.037 0.079 0.000 0.633 84 A CB -0.993 18.101 19.000 0.156 0.000 0.819 84 A HN 0.494 nan 8.150 nan 0.000 0.448 85 N N -0.102 118.582 118.700 -0.027 0.000 2.205 85 N HA -0.073 4.668 4.740 0.002 0.000 0.186 85 N C 1.533 177.022 175.510 -0.036 0.000 1.015 85 N CA 1.636 54.667 53.050 -0.032 0.000 0.862 85 N CB -0.448 38.012 38.487 -0.044 0.000 0.986 85 N HN 0.356 nan 8.380 nan 0.000 0.429 86 G N -0.779 107.988 108.800 -0.055 0.000 2.813 86 G HA2 0.117 4.078 3.960 0.002 0.000 0.209 86 G HA3 0.117 4.078 3.960 0.002 0.000 0.209 86 G C 0.256 175.127 174.900 -0.048 0.000 1.150 86 G CA -0.253 44.813 45.100 -0.056 0.000 0.785 86 G HN 0.198 nan 8.290 nan 0.000 0.535 87 L N 2.341 123.540 121.223 -0.040 0.000 2.380 87 L HA 0.278 4.619 4.340 0.002 0.000 0.273 87 L C -1.653 175.216 176.870 -0.001 0.000 1.138 87 L CA -1.790 53.036 54.840 -0.024 0.000 0.832 87 L CB 1.097 43.155 42.059 -0.002 0.000 1.124 87 L HN -0.001 nan 8.230 nan 0.000 0.454 88 P HA 0.085 nan 4.420 nan 0.000 0.274 88 P C -0.648 176.670 177.300 0.030 0.000 1.231 88 P CA -0.297 62.810 63.100 0.011 0.000 0.790 88 P CB 0.395 32.099 31.700 0.007 0.000 0.951 89 N N -1.502 117.220 118.700 0.036 0.000 2.727 89 N HA -0.111 4.630 4.740 0.002 0.000 0.249 89 N C -0.371 175.197 175.510 0.097 0.000 1.048 89 N CA 0.810 53.897 53.050 0.062 0.000 0.714 89 N CB -1.470 37.046 38.487 0.048 0.000 0.959 89 N HN 0.698 nan 8.380 nan 0.000 0.544 90 A N -0.530 122.333 122.820 0.071 0.000 2.469 90 A HA 0.948 5.269 4.320 0.002 0.000 0.299 90 A C 0.260 177.864 177.584 0.032 0.000 1.098 90 A CA -0.003 52.075 52.037 0.068 0.000 0.737 90 A CB 2.060 21.097 19.000 0.060 0.000 1.312 90 A HN 0.356 nan 8.150 nan 0.000 0.414 91 G N -0.809 107.992 108.800 0.002 0.000 2.704 91 G HA2 0.567 4.528 3.960 0.002 0.000 0.293 91 G HA3 0.567 4.528 3.960 0.002 0.000 0.293 91 G C -1.599 173.280 174.900 -0.034 0.000 1.421 91 G CA -0.455 44.630 45.100 -0.025 0.000 0.870 91 G HN 0.979 nan 8.290 nan 0.000 0.492 92 V N 1.179 121.078 119.914 -0.026 0.000 2.383 92 V HA 0.382 4.502 4.120 0.002 0.000 0.275 92 V C 1.334 177.406 176.094 -0.037 0.000 1.036 92 V CA 0.352 62.639 62.300 -0.021 0.000 0.889 92 V CB 1.179 33.000 31.823 -0.004 0.000 0.985 92 V HN 1.022 nan 8.190 nan 0.000 0.459 93 T N 0.326 114.851 114.554 -0.048 0.000 3.069 93 T HA 0.472 4.823 4.350 0.002 0.000 0.252 93 T C 0.606 175.291 174.700 -0.025 0.000 1.053 93 T CA 0.367 62.434 62.100 -0.056 0.000 0.964 93 T CB 0.405 69.219 68.868 -0.091 0.000 1.005 93 T HN 1.071 nan 8.240 nan 0.000 0.532 94 G N 0.582 109.381 108.800 -0.002 0.000 2.556 94 G HA2 0.498 4.459 3.960 0.002 0.000 0.294 94 G HA3 0.498 4.459 3.960 0.002 0.000 0.294 94 G C -1.079 173.859 174.900 0.063 0.000 1.516 94 G CA -0.213 44.902 45.100 0.024 0.000 0.824 94 G HN 0.649 nan 8.290 nan 0.000 0.535 95 T N -1.621 112.992 114.554 0.099 0.000 2.868 95 T HA 0.824 5.175 4.350 0.002 0.000 0.306 95 T C -0.990 173.778 174.700 0.114 0.000 1.224 95 T CA -0.772 61.442 62.100 0.190 0.000 1.012 95 T CB 2.120 71.203 68.868 0.359 0.000 1.221 95 T HN 1.431 nan 8.240 nan 0.000 0.499 96 I N 1.006 121.611 120.570 0.058 0.000 2.841 96 I HA 0.705 4.876 4.170 0.002 0.000 0.298 96 I C -2.000 173.886 176.117 -0.385 0.000 1.304 96 I CA -0.643 60.599 61.300 -0.097 0.000 1.019 96 I CB 2.287 40.253 38.000 -0.057 0.000 1.282 96 I HN 0.883 nan 8.210 nan 0.000 0.432 97 N N 6.113 124.559 118.700 -0.423 0.000 2.824 97 N HA 0.343 5.084 4.740 0.002 0.000 0.224 97 N C -1.821 173.528 175.510 -0.267 0.000 1.418 97 N CA -0.352 52.344 53.050 -0.591 0.000 0.743 97 N CB 0.669 38.441 38.487 -1.190 0.000 1.395 97 N HN 0.743 nan 8.380 nan 0.000 0.548 98 Q N -0.805 118.903 119.800 -0.153 0.000 2.874 98 Q HA 0.471 4.811 4.340 0.002 0.000 0.303 98 Q C -1.453 174.540 176.000 -0.011 0.000 0.876 98 Q CA -0.962 54.803 55.803 -0.062 0.000 0.765 98 Q CB 0.137 28.850 28.738 -0.041 0.000 1.478 98 Q HN 0.057 nan 8.270 nan 0.000 0.434 99 S N 0.249 115.963 115.700 0.023 0.000 2.564 99 S HA 0.282 4.753 4.470 0.002 0.000 0.278 99 S C 0.713 175.350 174.600 0.061 0.000 1.333 99 S CA 0.088 58.321 58.200 0.055 0.000 1.048 99 S CB 1.139 64.387 63.200 0.080 0.000 0.900 99 S HN 0.697 nan 8.310 nan 0.000 0.505 100 V N 0.029 119.990 119.914 0.078 0.000 3.562 100 V HA 0.502 4.622 4.120 0.002 0.000 0.270 100 V C -0.026 176.106 176.094 0.063 0.000 1.418 100 V CA 0.073 62.416 62.300 0.072 0.000 1.033 100 V CB 0.021 31.901 31.823 0.095 0.000 0.820 100 V HN 0.619 nan 8.190 nan 0.000 0.441 101 I N 1.200 121.812 120.570 0.070 0.000 2.619 101 I HA 0.546 4.717 4.170 0.002 0.000 0.292 101 I C -1.258 174.933 176.117 0.124 0.000 1.100 101 I CA -0.252 61.087 61.300 0.065 0.000 1.043 101 I CB 1.542 39.544 38.000 0.004 0.000 1.239 101 I HN 0.352 nan 8.210 nan 0.000 0.420 102 H N 5.981 125.077 119.070 0.043 0.000 2.734 102 H HA 0.368 4.925 4.556 0.002 0.000 0.247 102 H C -1.106 174.245 175.328 0.039 0.000 1.415 102 H CA -0.259 55.819 56.048 0.050 0.000 1.514 102 H CB 0.881 30.667 29.762 0.041 0.000 1.841 102 H HN 0.735 nan 8.280 nan 0.000 0.609 103 Q N 0.516 120.460 119.800 0.240 0.000 2.874 103 Q HA 0.262 4.603 4.340 0.002 0.000 0.303 103 Q C -1.479 174.594 176.000 0.121 0.000 0.876 103 Q CA -1.195 54.695 55.803 0.144 0.000 0.765 103 Q CB 1.095 29.881 28.738 0.080 0.000 1.478 103 Q HN 0.169 nan 8.270 nan 0.000 0.434 104 T N 1.481 116.082 114.554 0.079 0.000 2.834 104 T HA 0.558 4.909 4.350 0.002 0.000 0.298 104 T C -0.485 174.250 174.700 0.058 0.000 0.966 104 T CA 0.139 62.279 62.100 0.066 0.000 1.141 104 T CB -0.084 68.807 68.868 0.039 0.000 0.905 104 T HN 0.423 nan 8.240 nan 0.000 0.535 105 I N 1.753 122.368 120.570 0.075 0.000 2.842 105 I HA 0.320 4.491 4.170 0.002 0.000 0.297 105 I C -0.628 175.502 176.117 0.020 0.000 1.380 105 I CA -0.841 60.475 61.300 0.026 0.000 1.018 105 I CB 2.264 40.253 38.000 -0.018 0.000 1.311 105 I HN 0.528 nan 8.210 nan 0.000 0.439 106 E N 3.995 124.182 120.200 -0.022 0.000 2.354 106 E HA 0.175 4.526 4.350 0.002 0.000 0.269 106 E C 0.364 176.900 176.600 -0.108 0.000 1.036 106 E CA -0.260 56.120 56.400 -0.032 0.000 0.876 106 E CB 1.623 31.305 29.700 -0.030 0.000 1.009 106 E HN 0.538 nan 8.360 nan 0.000 0.416 107 V N 3.572 123.420 119.914 -0.109 0.000 2.287 107 V HA -0.330 3.791 4.120 0.002 0.000 0.248 107 V C 2.351 178.305 176.094 -0.233 0.000 1.053 107 V CA 2.355 64.505 62.300 -0.250 0.000 1.027 107 V CB -0.805 30.935 31.823 -0.139 0.000 0.646 107 V HN 0.884 nan 8.190 nan 0.000 0.447 108 S N -0.044 115.583 115.700 -0.121 0.000 2.374 108 S HA -0.214 4.257 4.470 0.002 0.000 0.227 108 S C 1.922 176.455 174.600 -0.112 0.000 1.037 108 S CA 1.894 60.038 58.200 -0.095 0.000 1.024 108 S CB -0.851 62.318 63.200 -0.052 0.000 0.861 108 S HN 0.337 nan 8.310 nan 0.000 0.456 109 V N 2.095 121.940 119.914 -0.115 0.000 2.427 109 V HA -0.132 3.989 4.120 0.002 0.000 0.248 109 V C 2.614 178.620 176.094 -0.147 0.000 1.051 109 V CA 2.113 64.349 62.300 -0.106 0.000 1.048 109 V CB -0.825 30.949 31.823 -0.081 0.000 0.666 109 V HN 0.587 nan 8.190 nan 0.000 0.456 110 M N -0.351 119.108 119.600 -0.235 0.000 2.086 110 M HA -0.188 4.293 4.480 0.002 0.000 0.261 110 M C 2.105 178.235 176.300 -0.283 0.000 1.067 110 M CA 2.099 57.198 55.300 -0.336 0.000 1.116 110 M CB -0.248 31.962 32.600 -0.649 0.000 1.348 110 M HN 0.241 nan 8.290 nan 0.000 0.407 111 I N -0.363 120.051 120.570 -0.260 0.000 2.163 111 I HA -0.306 3.865 4.170 0.002 0.000 0.243 111 I C 2.324 178.405 176.117 -0.059 0.000 1.085 111 I CA 1.429 62.661 61.300 -0.113 0.000 1.347 111 I CB -0.460 37.500 38.000 -0.065 0.000 1.044 111 I HN 0.319 nan 8.210 nan 0.000 0.408 112 S N 0.088 115.743 115.700 -0.075 0.000 2.359 112 S HA -0.252 4.219 4.470 0.002 0.000 0.224 112 S C 1.938 176.504 174.600 -0.057 0.000 1.035 112 S CA 1.314 59.477 58.200 -0.063 0.000 1.018 112 S CB -0.341 62.818 63.200 -0.069 0.000 0.876 112 S HN 0.464 nan 8.310 nan 0.000 0.448 113 Q N 0.316 120.078 119.800 -0.064 0.000 2.061 113 Q HA -0.074 4.267 4.340 0.002 0.000 0.204 113 Q C 2.161 178.156 176.000 -0.008 0.000 0.984 113 Q CA 1.352 57.129 55.803 -0.044 0.000 0.846 113 Q CB -0.354 28.351 28.738 -0.055 0.000 0.902 113 Q HN 0.531 nan 8.270 nan 0.000 0.421 114 I N 0.596 121.170 120.570 0.006 0.000 2.394 114 I HA -0.248 3.923 4.170 0.002 0.000 0.251 114 I C 2.492 178.675 176.117 0.109 0.000 1.136 114 I CA 0.851 62.204 61.300 0.088 0.000 1.425 114 I CB -0.221 37.854 38.000 0.124 0.000 1.079 114 I HN 0.161 nan 8.210 nan 0.000 0.425 115 K N 0.966 121.408 120.400 0.070 0.000 2.063 115 K HA -0.231 4.090 4.320 0.002 0.000 0.208 115 K C 1.950 178.564 176.600 0.023 0.000 1.048 115 K CA 1.515 57.852 56.287 0.082 0.000 0.928 115 K CB 0.074 32.578 32.500 0.007 0.000 0.713 115 K HN 0.176 nan 8.250 nan 0.000 0.442 116 E N 0.733 120.914 120.200 -0.032 0.000 2.106 116 E HA -0.136 4.214 4.350 0.002 0.000 0.192 116 E C 2.059 178.663 176.600 0.006 0.000 0.984 116 E CA 0.891 57.257 56.400 -0.058 0.000 0.806 116 E CB -0.159 29.502 29.700 -0.066 0.000 0.750 116 E HN 0.446 nan 8.360 nan 0.000 0.458 117 I N 0.715 121.310 120.570 0.043 0.000 2.252 117 I HA -0.245 3.926 4.170 0.002 0.000 0.245 117 I C 2.366 178.539 176.117 0.093 0.000 1.102 117 I CA 0.848 62.186 61.300 0.063 0.000 1.385 117 I CB -0.244 37.803 38.000 0.080 0.000 1.064 117 I HN 0.029 nan 8.210 nan 0.000 0.414 118 I N 0.329 120.983 120.570 0.139 0.000 2.208 118 I HA -0.329 3.842 4.170 0.002 0.000 0.245 118 I C 2.781 179.048 176.117 0.250 0.000 1.097 118 I CA 1.293 62.697 61.300 0.173 0.000 1.363 118 I CB -0.465 37.648 38.000 0.189 0.000 1.051 118 I HN 0.197 nan 8.210 nan 0.000 0.413 119 R N 0.493 121.184 120.500 0.318 0.000 2.113 119 R HA -0.254 4.087 4.340 0.002 0.000 0.244 119 R C 2.529 178.917 176.300 0.146 0.000 1.142 119 R CA 2.233 58.504 56.100 0.285 0.000 0.953 119 R CB -0.321 29.957 30.300 -0.036 0.000 0.860 119 R HN 0.261 nan 8.270 nan 0.000 0.438 120 S N -0.645 115.103 115.700 0.080 0.000 2.355 120 S HA -0.077 4.394 4.470 0.002 0.000 0.222 120 S C 1.855 176.484 174.600 0.048 0.000 1.031 120 S CA 1.383 59.612 58.200 0.047 0.000 0.993 120 S CB -0.063 63.154 63.200 0.029 0.000 0.859 120 S HN 0.260 nan 8.310 nan 0.000 0.453 121 V N 1.925 121.873 119.914 0.056 0.000 2.667 121 V HA -0.031 4.090 4.120 0.002 0.000 0.252 121 V C 2.301 178.409 176.094 0.023 0.000 1.065 121 V CA 1.173 63.496 62.300 0.039 0.000 1.083 121 V CB -0.630 31.214 31.823 0.036 0.000 0.692 121 V HN 0.447 nan 8.190 nan 0.000 0.468 122 L N 0.662 121.907 121.223 0.036 0.000 2.083 122 L HA -0.037 4.304 4.340 0.002 0.000 0.209 122 L C 2.012 178.868 176.870 -0.024 0.000 1.083 122 L CA 1.417 56.257 54.840 -0.001 0.000 0.752 122 L CB -0.832 41.246 42.059 0.032 0.000 0.899 122 L HN 0.560 nan 8.230 nan 0.000 0.433 123 G N 0.293 109.092 108.800 -0.002 0.000 2.233 123 G HA2 -0.306 3.655 3.960 0.002 0.000 0.270 123 G HA3 -0.306 3.655 3.960 0.002 0.000 0.270 123 G C -0.026 174.846 174.900 -0.046 0.000 1.011 123 G CA 0.592 45.679 45.100 -0.022 0.000 0.762 123 G HN 0.318 nan 8.290 nan 0.000 0.511 124 L N -1.213 119.987 121.223 -0.038 0.000 2.434 124 L HA 0.596 4.937 4.340 0.002 0.000 0.260 124 L C -0.053 176.813 176.870 -0.007 0.000 0.983 124 L CA -1.355 53.451 54.840 -0.057 0.000 0.820 124 L CB 2.483 44.474 42.059 -0.114 0.000 1.361 124 L HN -0.128 nan 8.230 nan 0.000 0.410 125 V N 4.137 124.052 119.914 0.001 0.000 2.348 125 V HA 0.327 4.448 4.120 0.002 0.000 0.270 125 V C -0.080 176.039 176.094 0.042 0.000 1.037 125 V CA -0.315 62.018 62.300 0.054 0.000 0.872 125 V CB 1.127 32.973 31.823 0.038 0.000 1.002 125 V HN 0.338 nan 8.190 nan 0.000 0.464 126 I N 4.801 125.437 120.570 0.110 0.000 2.328 126 I HA 0.349 4.519 4.170 0.002 0.000 0.287 126 I C 0.977 177.254 176.117 0.266 0.000 1.012 126 I CA -0.127 61.184 61.300 0.018 0.000 1.195 126 I CB 0.703 38.444 38.000 -0.431 0.000 1.350 126 I HN 0.537 nan 8.210 nan 0.000 0.464 127 N N 2.481 121.273 118.700 0.153 0.000 2.409 127 N HA -0.099 4.642 4.740 0.002 0.000 0.179 127 N C 0.890 176.532 175.510 0.221 0.000 1.032 127 N CA 0.264 53.416 53.050 0.170 0.000 0.898 127 N CB 0.181 38.723 38.487 0.092 0.000 0.971 127 N HN 0.577 nan 8.380 nan 0.000 0.441 128 S N 0.368 116.191 115.700 0.204 0.000 2.555 128 S HA 0.173 4.644 4.470 0.002 0.000 0.293 128 S C 1.335 176.100 174.600 0.276 0.000 1.248 128 S CA -0.308 58.014 58.200 0.203 0.000 1.096 128 S CB 0.546 63.848 63.200 0.170 0.000 0.881 128 S HN 0.339 nan 8.310 nan 0.000 0.498 129 A N 5.999 128.947 122.820 0.212 0.000 1.940 129 A HA -0.133 4.188 4.320 0.002 0.000 0.219 129 A C 2.181 179.856 177.584 0.151 0.000 1.176 129 A CA 1.600 53.750 52.037 0.188 0.000 0.631 129 A CB -0.577 18.495 19.000 0.119 0.000 0.814 129 A HN 0.909 nan 8.150 nan 0.000 0.446 130 N N -1.186 117.601 118.700 0.144 0.000 2.216 130 N HA -0.124 4.617 4.740 0.002 0.000 0.183 130 N C 1.569 177.053 175.510 -0.044 0.000 1.017 130 N CA 1.512 54.642 53.050 0.134 0.000 0.861 130 N CB -0.445 38.205 38.487 0.272 0.000 0.986 130 N HN 0.559 nan 8.380 nan 0.000 0.428 131 F N 0.780 120.461 119.950 -0.448 0.000 2.069 131 F HA -0.172 4.356 4.527 0.001 0.000 0.298 131 F C 1.926 177.345 175.800 -0.635 0.000 1.113 131 F CA 1.489 58.868 58.000 -1.035 0.000 1.214 131 F CB -0.724 37.567 39.000 -1.182 0.000 0.978 131 F HN 0.005 nan 8.300 nan 0.000 0.474 132 W N 1.062 122.093 121.300 -0.448 0.000 2.374 132 W HA -0.147 4.514 4.660 0.002 0.000 0.288 132 W C 2.612 178.922 176.519 -0.348 0.000 1.218 132 W CA 1.337 58.406 57.345 -0.461 0.000 1.245 132 W CB -0.752 28.604 29.460 -0.173 0.000 1.126 132 W HN 0.106 nan 8.180 nan 0.000 0.545 133 N N -0.170 118.504 118.700 -0.043 0.000 2.069 133 N HA -0.182 4.559 4.740 0.002 0.000 0.191 133 N C 1.748 177.212 175.510 -0.077 0.000 1.031 133 N CA 1.796 54.832 53.050 -0.023 0.000 0.852 133 N CB -0.274 38.228 38.487 0.025 0.000 1.018 133 N HN 0.022 nan 8.380 nan 0.000 0.423 134 S N 0.235 115.834 115.700 -0.167 0.000 2.359 134 S HA -0.105 4.366 4.470 0.002 0.000 0.224 134 S C 2.139 176.665 174.600 -0.123 0.000 1.035 134 S CA 0.978 59.108 58.200 -0.117 0.000 1.018 134 S CB -0.262 62.871 63.200 -0.112 0.000 0.876 134 S HN 0.164 nan 8.310 nan 0.000 0.448 135 V N 1.212 120.855 119.914 -0.453 0.000 2.261 135 V HA -0.131 3.990 4.120 0.002 0.000 0.246 135 V C 2.303 178.379 176.094 -0.030 0.000 1.047 135 V CA 1.511 63.581 62.300 -0.383 0.000 1.015 135 V CB -0.756 30.570 31.823 -0.827 0.000 0.642 135 V HN 0.341 nan 8.190 nan 0.000 0.446 136 V N -0.190 119.714 119.914 -0.017 0.000 2.427 136 V HA -0.216 3.905 4.120 0.002 0.000 0.248 136 V C 2.570 178.686 176.094 0.037 0.000 1.051 136 V CA 2.180 64.505 62.300 0.041 0.000 1.048 136 V CB -0.557 31.292 31.823 0.044 0.000 0.666 136 V HN 0.543 nan 8.190 nan 0.000 0.456 137 S N 0.308 116.024 115.700 0.027 0.000 2.368 137 S HA -0.185 4.286 4.470 0.002 0.000 0.225 137 S C 2.238 176.857 174.600 0.032 0.000 1.030 137 S CA 1.472 59.691 58.200 0.031 0.000 0.999 137 S CB -0.483 62.736 63.200 0.031 0.000 0.844 137 S HN 0.658 nan 8.310 nan 0.000 0.459 138 A N 1.431 124.285 122.820 0.056 0.000 1.902 138 A HA -0.051 4.270 4.320 0.002 0.000 0.217 138 A C 2.068 179.662 177.584 0.017 0.000 1.181 138 A CA 1.263 53.329 52.037 0.048 0.000 0.623 138 A CB -0.733 18.328 19.000 0.100 0.000 0.818 138 A HN 0.494 nan 8.150 nan 0.000 0.443 139 I N -0.429 120.179 120.570 0.063 0.000 2.226 139 I HA -0.225 3.946 4.170 0.002 0.000 0.245 139 I C 2.553 178.650 176.117 -0.035 0.000 1.100 139 I CA 1.718 63.021 61.300 0.005 0.000 1.374 139 I CB -0.737 37.319 38.000 0.094 0.000 1.057 139 I HN 0.239 nan 8.210 nan 0.000 0.413 140 T N 0.736 115.300 114.554 0.018 0.000 2.720 140 T HA -0.133 4.218 4.350 0.002 0.000 0.268 140 T C 1.590 176.282 174.700 -0.012 0.000 1.037 140 T CA 1.361 63.485 62.100 0.040 0.000 1.144 140 T CB -0.324 68.566 68.868 0.036 0.000 0.864 140 T HN 0.282 nan 8.240 nan 0.000 0.444 141 N N 0.705 119.371 118.700 -0.056 0.000 2.571 141 N HA 0.007 4.748 4.740 0.002 0.000 0.189 141 N C 1.598 176.916 175.510 -0.321 0.000 1.154 141 N CA 0.539 53.551 53.050 -0.064 0.000 0.907 141 N CB -0.266 38.245 38.487 0.040 0.000 0.977 141 N HN 0.370 nan 8.380 nan 0.000 0.449 142 T N -0.609 113.536 114.554 -0.682 0.000 2.985 142 T HA 0.081 4.432 4.350 0.002 0.000 0.266 142 T C 0.934 175.017 174.700 -1.029 0.000 1.076 142 T CA 0.782 61.976 62.100 -1.509 0.000 1.135 142 T CB 0.022 67.937 68.868 -1.588 0.000 0.890 142 T HN 0.174 nan 8.240 nan 0.000 0.480 143 F N 0.890 120.701 119.950 -0.233 0.000 2.740 143 F HA 0.294 4.822 4.527 0.002 0.000 0.304 143 F C 1.343 177.153 175.800 0.017 0.000 1.098 143 F CA -0.362 57.606 58.000 -0.052 0.000 1.258 143 F CB 0.214 39.113 39.000 -0.168 0.000 1.061 143 F HN 0.047 nan 8.300 nan 0.000 0.598 144 T N -3.656 110.974 114.554 0.127 0.000 2.831 144 T HA 0.307 4.658 4.350 0.002 0.000 0.287 144 T C 0.015 174.744 174.700 0.049 0.000 1.070 144 T CA -0.795 61.363 62.100 0.096 0.000 1.010 144 T CB 1.543 70.467 68.868 0.093 0.000 1.264 144 T HN 0.007 nan 8.240 nan 0.000 0.532 145 N N 0.045 118.762 118.700 0.028 0.000 2.721 145 N HA -0.133 4.608 4.740 0.002 0.000 0.249 145 N C 0.815 176.332 175.510 0.011 0.000 1.072 145 N CA 0.662 53.718 53.050 0.009 0.000 0.710 145 N CB -1.387 37.127 38.487 0.046 0.000 0.993 145 N HN 0.671 nan 8.380 nan 0.000 0.547 146 L N -0.077 121.137 121.223 -0.014 0.000 2.240 146 L HA -0.047 4.294 4.340 0.002 0.000 0.211 146 L C 2.432 179.294 176.870 -0.013 0.000 1.106 146 L CA 0.800 55.661 54.840 0.036 0.000 0.793 146 L CB -0.189 41.916 42.059 0.077 0.000 0.927 146 L HN 0.254 nan 8.230 nan 0.000 0.446 147 E N 1.446 121.531 120.200 -0.192 0.000 2.049 147 E HA -0.223 4.128 4.350 0.002 0.000 0.198 147 E C -0.560 175.983 176.600 -0.095 0.000 1.007 147 E CA 1.844 58.091 56.400 -0.255 0.000 0.809 147 E CB -0.991 28.341 29.700 -0.614 0.000 0.749 147 E HN 0.316 nan 8.360 nan 0.000 0.450 148 P HA -0.117 nan 4.420 nan 0.000 0.222 148 P C 0.781 178.099 177.300 0.030 0.000 1.147 148 P CA 1.273 64.378 63.100 0.008 0.000 0.790 148 P CB -0.198 31.524 31.700 0.037 0.000 0.780 149 Q N -0.937 118.894 119.800 0.053 0.000 2.319 149 Q HA 0.075 4.416 4.340 0.002 0.000 0.202 149 Q C 1.916 177.893 176.000 -0.038 0.000 0.896 149 Q CA -0.191 55.633 55.803 0.035 0.000 0.942 149 Q CB 0.014 28.867 28.738 0.192 0.000 1.083 149 Q HN 0.027 nan 8.270 nan 0.000 0.510 150 V N 1.480 121.423 119.914 0.047 0.000 2.392 150 V HA -0.230 3.891 4.120 0.002 0.000 0.249 150 V C 0.807 177.004 176.094 0.172 0.000 1.059 150 V CA 2.041 64.461 62.300 0.199 0.000 1.051 150 V CB 0.094 31.967 31.823 0.083 0.000 0.658 150 V HN 0.355 nan 8.190 nan 0.000 0.455 151 D N -0.715 119.674 120.400 -0.019 0.000 2.402 151 D HA 0.131 4.772 4.640 0.002 0.000 0.216 151 D C 0.546 176.705 176.300 -0.234 0.000 1.128 151 D CA -0.056 53.901 54.000 -0.071 0.000 0.833 151 D CB 0.165 40.932 40.800 -0.054 0.000 0.971 151 D HN 0.542 nan 8.370 nan 0.000 0.503 152 E N 0.893 120.823 120.200 -0.451 0.000 2.373 152 E HA 0.087 4.438 4.350 0.002 0.000 0.263 152 E C 1.002 177.138 176.600 -0.772 0.000 1.073 152 E CA -0.202 55.683 56.400 -0.859 0.000 0.894 152 E CB 0.941 29.588 29.700 -1.754 0.000 1.008 152 E HN -0.046 nan 8.360 nan 0.000 0.420 153 N N 1.105 119.435 118.700 -0.617 0.000 2.309 153 N HA -0.141 4.599 4.740 0.002 0.000 0.182 153 N C 1.569 176.928 175.510 -0.251 0.000 1.018 153 N CA 0.891 53.762 53.050 -0.299 0.000 0.876 153 N CB -0.184 38.241 38.487 -0.104 0.000 0.972 153 N HN 0.588 nan 8.380 nan 0.000 0.434 154 W N 0.290 121.457 121.300 -0.221 0.000 2.937 154 W HA 0.374 5.036 4.660 0.002 0.000 0.245 154 W C 0.463 176.692 176.519 -0.483 0.000 1.306 154 W CA -0.611 56.520 57.345 -0.356 0.000 1.470 154 W CB -0.400 28.811 29.460 -0.415 0.000 1.132 154 W HN -0.181 nan 8.180 nan 0.000 0.675 155 I N 1.526 121.792 120.570 -0.506 0.000 2.474 155 I HA 0.482 4.653 4.170 0.002 0.000 0.294 155 I C -0.968 174.894 176.117 -0.424 0.000 1.005 155 I CA -1.302 59.731 61.300 -0.444 0.000 1.113 155 I CB 1.692 39.351 38.000 -0.568 0.000 1.289 155 I HN -0.285 nan 8.210 nan 0.000 0.436 156 V N 6.783 126.500 119.914 -0.329 0.000 2.380 156 V HA 0.277 4.398 4.120 0.002 0.000 0.286 156 V C -0.979 174.928 176.094 -0.311 0.000 1.015 156 V CA -0.523 61.640 62.300 -0.229 0.000 0.834 156 V CB 0.949 32.786 31.823 0.023 0.000 1.009 156 V HN 0.673 nan 8.190 nan 0.000 0.428 157 W N 4.756 126.029 121.300 -0.045 0.000 2.238 157 W HA 0.512 5.172 4.660 0.000 0.000 0.321 157 W C 1.158 177.615 176.519 -0.103 0.000 1.293 157 W CA -0.365 56.950 57.345 -0.050 0.000 1.204 157 W CB 0.921 30.345 29.460 -0.061 0.000 1.167 157 W HN 0.501 nan 8.180 nan 0.000 0.553 158 R N 1.066 121.639 120.500 0.122 0.000 1.972 158 R HA 0.140 4.481 4.340 0.002 0.000 0.125 158 R C -0.018 176.314 176.300 0.053 0.000 1.931 158 R CA -0.869 55.220 56.100 -0.018 0.000 1.656 158 R CB -0.814 29.365 30.300 -0.201 0.000 1.368 158 R HN 0.254 nan 8.270 nan 0.000 0.479 159 N N 1.509 120.235 118.700 0.044 0.000 2.497 159 N HA 0.086 4.827 4.740 0.002 0.000 0.268 159 N C -0.814 174.738 175.510 0.070 0.000 1.171 159 N CA 0.366 53.445 53.050 0.048 0.000 0.948 159 N CB 0.424 38.933 38.487 0.037 0.000 1.069 159 N HN 0.265 nan 8.380 nan 0.000 0.460 160 L N 2.101 123.342 121.223 0.030 0.000 2.725 160 L HA 0.236 4.577 4.340 0.002 0.000 0.270 160 L C 0.310 177.169 176.870 -0.017 0.000 1.422 160 L CA -0.483 54.355 54.840 -0.003 0.000 0.770 160 L CB 0.116 42.144 42.059 -0.052 0.000 1.081 160 L HN 0.529 nan 8.230 nan 0.000 0.527 161 S N -0.378 115.321 115.700 -0.002 0.000 2.686 161 S HA 0.542 5.013 4.470 0.002 0.000 0.270 161 S C 1.454 176.047 174.600 -0.012 0.000 1.194 161 S CA 0.127 58.324 58.200 -0.006 0.000 0.990 161 S CB 1.728 64.930 63.200 0.003 0.000 1.029 161 S HN 0.286 nan 8.310 nan 0.000 0.560 162 A N 0.345 123.158 122.820 -0.011 0.000 2.067 162 A HA 0.057 4.378 4.320 0.002 0.000 0.219 162 A C 2.113 179.691 177.584 -0.010 0.000 1.158 162 A CA 1.762 53.791 52.037 -0.013 0.000 0.661 162 A CB -1.385 17.608 19.000 -0.011 0.000 0.801 162 A HN 1.142 nan 8.150 nan 0.000 0.452 163 T N -4.302 110.249 114.554 -0.005 0.000 2.985 163 T HA 0.334 4.685 4.350 0.002 0.000 0.254 163 T C 0.337 175.035 174.700 -0.004 0.000 1.021 163 T CA 0.284 62.381 62.100 -0.004 0.000 0.957 163 T CB 0.101 68.968 68.868 -0.001 0.000 1.047 163 T HN 0.468 nan 8.240 nan 0.000 0.511 164 Q N 0.370 120.172 119.800 0.003 0.000 2.391 164 Q HA 0.484 4.825 4.340 0.002 0.000 0.279 164 Q C -1.961 174.061 176.000 0.037 0.000 1.028 164 Q CA -0.527 55.283 55.803 0.012 0.000 0.836 164 Q CB 2.288 31.034 28.738 0.014 0.000 1.414 164 Q HN 0.172 nan 8.270 nan 0.000 0.397 165 T N 2.095 116.693 114.554 0.072 0.000 2.824 165 T HA 0.590 4.941 4.350 0.002 0.000 0.282 165 T C -0.978 173.856 174.700 0.224 0.000 0.993 165 T CA -0.549 61.645 62.100 0.158 0.000 0.967 165 T CB 1.406 70.395 68.868 0.201 0.000 0.960 165 T HN 0.601 nan 8.240 nan 0.000 0.441 166 S N 2.420 118.267 115.700 0.244 0.000 2.542 166 S HA 0.898 5.368 4.470 0.002 0.000 0.293 166 S C -1.184 173.592 174.600 0.293 0.000 1.089 166 S CA -0.905 57.417 58.200 0.202 0.000 0.961 166 S CB 1.369 64.601 63.200 0.053 0.000 1.062 166 S HN 0.871 nan 8.310 nan 0.000 0.483 167 Y N -0.913 119.375 120.300 -0.021 0.000 2.638 167 Y HA 0.830 5.381 4.550 0.001 0.000 0.335 167 Y C -2.003 173.836 175.900 -0.103 0.000 1.155 167 Y CA -1.815 56.170 58.100 -0.192 0.000 1.046 167 Y CB 0.578 38.844 38.460 -0.323 0.000 1.303 167 Y HN 0.497 nan 8.280 nan 0.000 0.460 168 F N 1.779 121.767 119.950 0.064 0.000 2.425 168 F HA 0.583 5.110 4.527 0.001 0.000 0.331 168 F C -0.733 175.146 175.800 0.133 0.000 1.085 168 F CA -1.537 56.482 58.000 0.031 0.000 1.028 168 F CB 1.351 40.352 39.000 0.002 0.000 1.177 168 F HN 0.616 nan 8.300 nan 0.000 0.487 169 Y N 1.764 122.205 120.300 0.235 0.000 2.433 169 Y HA 0.491 5.043 4.550 0.002 0.000 0.337 169 Y C -1.199 174.784 175.900 0.138 0.000 1.026 169 Y CA -0.932 57.294 58.100 0.210 0.000 1.037 169 Y CB 1.604 40.194 38.460 0.216 0.000 1.245 169 Y HN 0.544 nan 8.280 nan 0.000 0.443 170 K N 7.140 127.504 120.400 -0.061 0.000 2.397 170 K HA 0.665 4.986 4.320 0.002 0.000 0.253 170 K C -1.571 175.005 176.600 -0.041 0.000 0.932 170 K CA -0.642 55.599 56.287 -0.076 0.000 0.795 170 K CB 2.478 34.792 32.500 -0.310 0.000 1.159 170 K HN 0.561 nan 8.250 nan 0.000 0.424 171 I N 3.080 123.661 120.570 0.018 0.000 2.689 171 I HA 0.461 4.632 4.170 0.002 0.000 0.299 171 I C -1.146 174.825 176.117 -0.245 0.000 1.059 171 I CA -1.077 60.120 61.300 -0.171 0.000 1.055 171 I CB 2.107 39.953 38.000 -0.256 0.000 1.243 171 I HN 0.402 nan 8.210 nan 0.000 0.425 172 L N 5.452 126.387 121.223 -0.480 0.000 2.446 172 L HA 0.546 4.887 4.340 0.002 0.000 0.268 172 L C -1.581 174.902 176.870 -0.645 0.000 0.975 172 L CA -0.266 54.211 54.840 -0.605 0.000 0.848 172 L CB 1.105 42.669 42.059 -0.826 0.000 1.225 172 L HN 0.354 nan 8.230 nan 0.000 0.410 173 F N 2.567 122.334 119.950 -0.306 0.000 2.408 173 F HA 0.466 4.994 4.527 0.002 0.000 0.344 173 F C 0.702 176.341 175.800 -0.267 0.000 1.112 173 F CA -0.366 57.490 58.000 -0.240 0.000 1.096 173 F CB 1.851 40.778 39.000 -0.123 0.000 1.129 173 F HN 0.439 nan 8.300 nan 0.000 0.486 174 S N 3.975 119.615 115.700 -0.100 0.000 2.451 174 S HA 0.875 5.345 4.470 0.002 0.000 0.301 174 S C -0.811 173.835 174.600 0.077 0.000 1.116 174 S CA -0.698 57.455 58.200 -0.080 0.000 1.093 174 S CB 1.211 64.293 63.200 -0.197 0.000 1.017 174 S HN 0.499 nan 8.310 nan 0.000 0.482 175 I N 2.235 122.826 120.570 0.035 0.000 2.534 175 I HA 0.501 4.672 4.170 0.002 0.000 0.288 175 I C -0.746 175.358 176.117 -0.021 0.000 1.077 175 I CA -0.387 60.924 61.300 0.019 0.000 1.051 175 I CB 2.088 39.971 38.000 -0.196 0.000 1.234 175 I HN 0.593 nan 8.210 nan 0.000 0.425 176 Q N 6.646 126.468 119.800 0.037 0.000 2.280 176 Q HA 0.441 4.782 4.340 0.002 0.000 0.259 176 Q C -2.154 173.866 176.000 0.034 0.000 0.964 176 Q CA -0.396 55.399 55.803 -0.013 0.000 0.844 176 Q CB 2.580 31.287 28.738 -0.052 0.000 1.334 176 Q HN 0.924 nan 8.270 nan 0.000 0.423 177 N N 1.836 120.538 118.700 0.003 0.000 3.449 177 N HA 0.042 4.783 4.740 0.002 0.000 0.312 177 N C 0.592 176.110 175.510 0.013 0.000 1.557 177 N CA 0.059 53.133 53.050 0.040 0.000 0.864 177 N CB -0.068 38.494 38.487 0.124 0.000 1.799 177 N HN 0.460 nan 8.380 nan 0.000 0.554 178 E N -0.240 119.978 120.200 0.030 0.000 2.160 178 E HA -0.192 4.159 4.350 0.002 0.000 0.195 178 E C -0.249 176.356 176.600 0.008 0.000 0.991 178 E CA 1.645 58.059 56.400 0.022 0.000 0.810 178 E CB -0.476 29.244 29.700 0.033 0.000 0.742 178 E HN 0.587 nan 8.360 nan 0.000 0.466 179 D N 0.922 121.316 120.400 -0.011 0.000 2.340 179 D HA -0.019 4.622 4.640 0.002 0.000 0.220 179 D C 1.341 177.615 176.300 -0.043 0.000 1.039 179 D CA 1.331 55.315 54.000 -0.028 0.000 0.866 179 D CB 0.296 41.069 40.800 -0.045 0.000 0.913 179 D HN 0.455 nan 8.370 nan 0.000 0.523 180 T N -3.420 111.112 114.554 -0.036 0.000 3.069 180 T HA 0.373 4.724 4.350 0.002 0.000 0.252 180 T C 1.464 176.225 174.700 0.102 0.000 1.053 180 T CA 0.410 62.510 62.100 0.001 0.000 0.964 180 T CB 0.662 69.508 68.868 -0.037 0.000 1.005 180 T HN 0.129 nan 8.240 nan 0.000 0.532 181 G N 2.328 111.162 108.800 0.056 0.000 2.685 181 G HA2 -0.451 3.510 3.960 0.002 0.000 0.329 181 G HA3 -0.451 3.510 3.960 0.002 0.000 0.329 181 G C 0.933 175.810 174.900 -0.039 0.000 1.271 181 G CA 0.991 46.119 45.100 0.048 0.000 1.003 181 G HN 0.694 nan 8.290 nan 0.000 0.549 182 R N -0.020 120.399 120.500 -0.134 0.000 2.328 182 R HA 0.428 4.769 4.340 0.002 0.000 0.206 182 R C 0.014 175.859 176.300 -0.759 0.000 0.990 182 R CA 1.195 57.012 56.100 -0.472 0.000 1.085 182 R CB -1.413 28.524 30.300 -0.606 0.000 0.998 182 R HN 0.457 nan 8.270 nan 0.000 0.484 183 F N -1.124 118.744 119.950 -0.137 0.000 2.593 183 F HA 0.556 5.084 4.527 0.001 0.000 0.320 183 F C 0.227 175.919 175.800 -0.179 0.000 1.060 183 F CA -1.359 56.559 58.000 -0.137 0.000 0.940 183 F CB 1.926 40.868 39.000 -0.096 0.000 1.268 183 F HN -0.056 nan 8.300 nan 0.000 0.475 184 M N 2.086 121.717 119.600 0.051 0.000 2.404 184 M HA 0.810 5.291 4.480 0.002 0.000 0.338 184 M C -1.288 175.022 176.300 0.018 0.000 1.150 184 M CA -0.525 54.769 55.300 -0.010 0.000 1.016 184 M CB 1.522 34.101 32.600 -0.035 0.000 1.672 184 M HN 0.735 nan 8.290 nan 0.000 0.448 185 A N 5.600 128.398 122.820 -0.036 0.000 2.317 185 A HA 0.754 5.075 4.320 0.002 0.000 0.327 185 A C -1.065 176.478 177.584 -0.068 0.000 1.178 185 A CA -0.741 51.256 52.037 -0.066 0.000 0.817 185 A CB 0.709 19.635 19.000 -0.123 0.000 1.189 185 A HN 0.749 nan 8.150 nan 0.000 0.489 186 I N 3.071 123.591 120.570 -0.083 0.000 2.436 186 I HA 0.330 4.501 4.170 0.002 0.000 0.289 186 I C -0.992 174.998 176.117 -0.212 0.000 1.010 186 I CA -0.545 60.669 61.300 -0.143 0.000 1.098 186 I CB 1.434 39.355 38.000 -0.132 0.000 1.266 186 I HN 0.518 nan 8.210 nan 0.000 0.434 187 L N 9.741 130.855 121.223 -0.182 0.000 2.433 187 L HA 0.619 4.960 4.340 0.002 0.000 0.256 187 L C -2.695 174.044 176.870 -0.218 0.000 1.063 187 L CA -1.933 52.820 54.840 -0.144 0.000 0.922 187 L CB 1.267 43.329 42.059 0.004 0.000 1.238 187 L HN 0.183 nan 8.230 nan 0.000 0.466 188 P HA 0.387 nan 4.420 nan 0.000 0.276 188 P C -0.867 176.165 177.300 -0.446 0.000 1.235 188 P CA 0.232 63.028 63.100 -0.507 0.000 0.772 188 P CB 0.827 32.200 31.700 -0.546 0.000 0.871 189 I N 2.107 122.423 120.570 -0.422 0.000 2.499 189 I HA 0.623 4.794 4.170 0.002 0.000 0.288 189 I C -0.283 175.460 176.117 -0.625 0.000 1.048 189 I CA -0.875 60.117 61.300 -0.513 0.000 1.062 189 I CB 2.175 39.963 38.000 -0.354 0.000 1.238 189 I HN 0.256 nan 8.210 nan 0.000 0.426 190 A N 6.275 128.630 122.820 -0.775 0.000 2.342 190 A HA 0.878 5.199 4.320 0.002 0.000 0.323 190 A C -1.274 175.980 177.584 -0.550 0.000 1.125 190 A CA -0.307 51.408 52.037 -0.536 0.000 0.785 190 A CB 0.724 19.502 19.000 -0.371 0.000 1.221 190 A HN 0.508 nan 8.150 nan 0.000 0.463 191 F N 0.546 120.479 119.950 -0.027 0.000 2.480 191 F HA 0.456 4.983 4.527 0.001 0.000 0.329 191 F C 0.507 176.328 175.800 0.036 0.000 1.091 191 F CA -0.322 57.668 58.000 -0.017 0.000 0.972 191 F CB 2.114 41.074 39.000 -0.067 0.000 1.150 191 F HN 0.558 nan 8.300 nan 0.000 0.467 192 E N 3.950 124.296 120.200 0.244 0.000 2.114 192 E HA 0.499 4.850 4.350 0.002 0.000 0.266 192 E C -1.033 175.630 176.600 0.105 0.000 0.896 192 E CA -0.324 56.236 56.400 0.266 0.000 0.750 192 E CB 1.863 31.723 29.700 0.267 0.000 1.121 192 E HN 0.447 nan 8.360 nan 0.000 0.413 193 I N 2.270 122.784 120.570 -0.093 0.000 2.406 193 I HA 0.261 4.432 4.170 0.002 0.000 0.290 193 I C -0.275 175.778 176.117 -0.107 0.000 0.999 193 I CA -0.446 60.749 61.300 -0.174 0.000 1.124 193 I CB 2.050 39.724 38.000 -0.544 0.000 1.289 193 I HN 0.307 nan 8.210 nan 0.000 0.441 194 T N 5.695 120.255 114.554 0.010 0.000 2.824 194 T HA 0.574 4.925 4.350 0.002 0.000 0.282 194 T C -0.939 173.748 174.700 -0.022 0.000 0.993 194 T CA -0.537 61.573 62.100 0.016 0.000 0.967 194 T CB 2.071 70.932 68.868 -0.010 0.000 0.960 194 T HN 0.322 nan 8.240 nan 0.000 0.441 195 V N 3.355 123.240 119.914 -0.049 0.000 2.841 195 V HA 0.450 4.571 4.120 0.002 0.000 0.310 195 V C -0.817 175.189 176.094 -0.147 0.000 1.090 195 V CA -1.027 61.116 62.300 -0.262 0.000 0.930 195 V CB 2.200 33.717 31.823 -0.510 0.000 1.014 195 V HN 0.971 nan 8.190 nan 0.000 0.425 196 D N 4.930 125.228 120.400 -0.169 0.000 3.008 196 D HA 0.123 4.764 4.640 0.002 0.000 0.242 196 D C -0.279 175.982 176.300 -0.065 0.000 1.222 196 D CA 0.122 54.073 54.000 -0.081 0.000 0.883 196 D CB 0.200 40.965 40.800 -0.058 0.000 1.110 196 D HN 0.217 nan 8.370 nan 0.000 0.455 197 V N 1.178 121.059 119.914 -0.054 0.000 2.638 197 V HA 0.212 4.333 4.120 0.002 0.000 0.306 197 V C -0.074 176.020 176.094 -0.000 0.000 1.052 197 V CA -1.143 61.143 62.300 -0.023 0.000 0.885 197 V CB 1.954 33.767 31.823 -0.017 0.000 0.999 197 V HN 0.283 nan 8.190 nan 0.000 0.424 198 Q N 4.091 123.888 119.800 -0.004 0.000 2.373 198 Q HA 0.257 4.598 4.340 0.002 0.000 0.255 198 Q C 1.102 177.087 176.000 -0.026 0.000 0.980 198 Q CA 0.320 56.114 55.803 -0.014 0.000 0.882 198 Q CB 0.784 29.510 28.738 -0.020 0.000 1.249 198 Q HN 0.612 nan 8.270 nan 0.000 0.438 199 K N 1.420 121.776 120.400 -0.074 0.000 2.059 199 K HA -0.288 4.033 4.320 0.002 0.000 0.212 199 K C 1.541 178.069 176.600 -0.121 0.000 1.050 199 K CA 2.008 58.197 56.287 -0.163 0.000 0.927 199 K CB 0.104 32.405 32.500 -0.332 0.000 0.714 199 K HN 0.749 nan 8.250 nan 0.000 0.447 200 Q N 0.413 120.170 119.800 -0.072 0.000 2.135 200 Q HA -0.207 4.134 4.340 0.002 0.000 0.204 200 Q C 2.090 178.160 176.000 0.116 0.000 0.981 200 Q CA 1.655 57.463 55.803 0.009 0.000 0.856 200 Q CB -0.211 28.527 28.738 0.000 0.000 0.902 200 Q HN 0.410 nan 8.270 nan 0.000 0.425 201 Q N -0.005 119.842 119.800 0.078 0.000 2.096 201 Q HA -0.022 4.319 4.340 0.002 0.000 0.197 201 Q C 1.977 178.066 176.000 0.148 0.000 0.964 201 Q CA 0.426 56.301 55.803 0.119 0.000 0.838 201 Q CB -0.288 28.487 28.738 0.061 0.000 0.906 201 Q HN 0.212 nan 8.270 nan 0.000 0.444 202 L N 0.063 121.339 121.223 0.088 0.000 2.127 202 L HA -0.131 4.210 4.340 0.002 0.000 0.211 202 L C 1.574 178.489 176.870 0.076 0.000 1.089 202 L CA 1.453 56.355 54.840 0.102 0.000 0.757 202 L CB -0.256 41.866 42.059 0.106 0.000 0.899 202 L HN 0.262 nan 8.230 nan 0.000 0.434 203 L N -1.847 119.380 121.223 0.007 0.000 2.353 203 L HA -0.171 4.169 4.340 0.002 0.000 0.220 203 L C 1.037 177.627 176.870 -0.466 0.000 1.133 203 L CA 0.903 55.627 54.840 -0.194 0.000 0.798 203 L CB -0.298 41.610 42.059 -0.252 0.000 0.922 203 L HN 0.258 nan 8.230 nan 0.000 0.445 204 F N -1.542 118.431 119.950 0.039 0.000 2.724 204 F HA 0.282 4.810 4.527 0.002 0.000 0.310 204 F C 0.851 176.684 175.800 0.056 0.000 1.107 204 F CA -0.632 57.394 58.000 0.042 0.000 1.218 204 F CB 0.366 39.380 39.000 0.023 0.000 1.042 204 F HN -0.170 nan 8.300 nan 0.000 0.540 205 I N 1.587 122.264 120.570 0.178 0.000 2.752 205 I HA 0.067 4.238 4.170 0.002 0.000 0.287 205 I C 0.796 176.995 176.117 0.136 0.000 1.188 205 I CA 0.375 61.771 61.300 0.160 0.000 1.427 205 I CB 0.705 38.812 38.000 0.178 0.000 1.365 205 I HN 0.224 nan 8.210 nan 0.000 0.585 206 T N 4.058 118.682 114.554 0.116 0.000 2.927 206 T HA 0.367 4.718 4.350 0.002 0.000 0.286 206 T C 1.183 175.923 174.700 0.067 0.000 1.040 206 T CA -0.559 61.594 62.100 0.089 0.000 1.010 206 T CB 1.321 70.236 68.868 0.078 0.000 1.177 206 T HN 0.580 nan 8.240 nan 0.000 0.546 207 I N -1.291 119.306 120.570 0.045 0.000 2.756 207 I HA 0.086 4.257 4.170 0.002 0.000 0.262 207 I C 1.579 177.699 176.117 0.005 0.000 1.225 207 I CA 0.733 62.041 61.300 0.014 0.000 1.472 207 I CB -0.410 37.594 38.000 0.007 0.000 1.094 207 I HN 0.302 nan 8.210 nan 0.000 0.454 208 K N 1.149 121.561 120.400 0.021 0.000 2.426 208 K HA 0.191 4.512 4.320 0.002 0.000 0.193 208 K C -0.017 176.597 176.600 0.025 0.000 1.028 208 K CA 0.203 56.500 56.287 0.017 0.000 1.047 208 K CB -0.224 32.288 32.500 0.019 0.000 0.821 208 K HN 0.441 nan 8.250 nan 0.000 0.513 209 D N 0.923 121.348 120.400 0.041 0.000 2.329 209 D HA 0.175 4.816 4.640 0.002 0.000 0.246 209 D C -0.213 176.123 176.300 0.060 0.000 1.111 209 D CA 0.180 54.213 54.000 0.055 0.000 0.941 209 D CB 1.304 42.151 40.800 0.080 0.000 1.169 209 D HN -0.201 nan 8.370 nan 0.000 0.441 210 S N -0.468 115.270 115.700 0.063 0.000 2.536 210 S HA 0.859 5.330 4.470 0.002 0.000 0.298 210 S C -0.546 174.103 174.600 0.082 0.000 1.083 210 S CA -0.652 57.593 58.200 0.074 0.000 0.995 210 S CB 2.099 65.325 63.200 0.043 0.000 1.058 210 S HN 0.622 nan 8.310 nan 0.000 0.488 211 A N 1.603 124.488 122.820 0.108 0.000 2.564 211 A HA 0.750 5.070 4.320 0.002 0.000 0.291 211 A C -1.312 176.265 177.584 -0.011 0.000 1.102 211 A CA -0.880 51.152 52.037 -0.008 0.000 0.660 211 A CB 1.066 19.976 19.000 -0.150 0.000 1.283 211 A HN 0.719 nan 8.150 nan 0.000 0.430 212 R N 0.661 121.097 120.500 -0.107 0.000 2.196 212 R HA 0.530 4.871 4.340 0.002 0.000 0.340 212 R C -1.785 174.421 176.300 -0.156 0.000 1.043 212 R CA 0.010 56.084 56.100 -0.042 0.000 0.883 212 R CB 0.093 30.388 30.300 -0.008 0.000 1.078 212 R HN 0.622 nan 8.270 nan 0.000 0.462 213 Y N 1.967 122.264 120.300 -0.005 0.000 2.360 213 Y HA 0.230 4.781 4.550 0.001 0.000 0.337 213 Y C 0.000 175.854 175.900 -0.077 0.000 1.039 213 Y CA -0.493 57.585 58.100 -0.037 0.000 1.109 213 Y CB 1.915 40.322 38.460 -0.088 0.000 1.201 213 Y HN 0.519 nan 8.280 nan 0.000 0.458 214 E N 3.031 123.242 120.200 0.018 0.000 2.182 214 E HA 0.567 4.917 4.350 0.002 0.000 0.258 214 E C -1.906 174.693 176.600 -0.001 0.000 0.879 214 E CA -0.532 55.763 56.400 -0.176 0.000 0.754 214 E CB 1.125 30.572 29.700 -0.422 0.000 1.162 214 E HN 0.444 nan 8.360 nan 0.000 0.419 215 V N 5.287 125.226 119.914 0.040 0.000 2.443 215 V HA 0.329 4.450 4.120 0.002 0.000 0.293 215 V C -0.284 175.884 176.094 0.124 0.000 1.021 215 V CA -0.830 61.541 62.300 0.118 0.000 0.848 215 V CB 1.693 33.603 31.823 0.145 0.000 0.998 215 V HN 0.554 nan 8.190 nan 0.000 0.424 216 K N 4.905 125.387 120.400 0.136 0.000 2.185 216 K HA 0.718 5.039 4.320 0.002 0.000 0.269 216 K C -0.859 175.819 176.600 0.129 0.000 0.987 216 K CA -0.613 55.736 56.287 0.102 0.000 0.865 216 K CB 1.542 34.081 32.500 0.065 0.000 1.090 216 K HN 0.720 nan 8.250 nan 0.000 0.450 217 M N 3.779 123.411 119.600 0.054 0.000 2.321 217 M HA 0.358 4.839 4.480 0.002 0.000 0.315 217 M C -1.591 174.610 176.300 -0.164 0.000 1.052 217 M CA -0.469 54.794 55.300 -0.063 0.000 0.936 217 M CB 1.335 33.945 32.600 0.016 0.000 1.639 217 M HN 0.421 nan 8.290 nan 0.000 0.433 218 K N 3.396 123.658 120.400 -0.230 0.000 2.463 218 K HA 0.847 5.168 4.320 0.002 0.000 0.255 218 K C -1.598 174.911 176.600 -0.152 0.000 0.942 218 K CA -0.577 55.611 56.287 -0.164 0.000 0.814 218 K CB 2.189 34.738 32.500 0.082 0.000 1.122 218 K HN 0.717 nan 8.250 nan 0.000 0.425 219 A N 2.465 125.274 122.820 -0.017 0.000 2.594 219 A HA 0.787 5.108 4.320 0.002 0.000 0.295 219 A C -1.940 175.760 177.584 0.193 0.000 1.071 219 A CA -0.828 51.198 52.037 -0.018 0.000 0.685 219 A CB 1.144 20.072 19.000 -0.120 0.000 1.285 219 A HN 0.563 nan 8.150 nan 0.000 0.405 220 L N -1.813 119.470 121.223 0.099 0.000 2.465 220 L HA 0.949 5.289 4.340 0.002 0.000 0.257 220 L C -0.689 176.158 176.870 -0.039 0.000 0.988 220 L CA -0.374 54.518 54.840 0.086 0.000 0.827 220 L CB 1.695 43.822 42.059 0.113 0.000 1.397 220 L HN 0.442 nan 8.230 nan 0.000 0.410 221 T N 1.649 116.185 114.554 -0.031 0.000 2.779 221 T HA 0.663 5.014 4.350 0.002 0.000 0.280 221 T C -0.865 173.799 174.700 -0.059 0.000 0.987 221 T CA -0.470 61.587 62.100 -0.071 0.000 0.966 221 T CB 1.617 70.447 68.868 -0.063 0.000 0.933 221 T HN 0.720 nan 8.240 nan 0.000 0.442 222 V N 5.221 125.094 119.914 -0.068 0.000 2.495 222 V HA 0.754 4.875 4.120 0.002 0.000 0.298 222 V C -0.417 175.662 176.094 -0.024 0.000 1.031 222 V CA -0.705 61.586 62.300 -0.016 0.000 0.871 222 V CB 1.461 33.333 31.823 0.080 0.000 0.988 222 V HN 0.785 nan 8.190 nan 0.000 0.432 223 V N 4.326 124.214 119.914 -0.044 0.000 2.483 223 V HA 0.716 4.837 4.120 0.002 0.000 0.295 223 V C -0.557 175.582 176.094 0.076 0.000 1.035 223 V CA -0.483 61.797 62.300 -0.033 0.000 0.896 223 V CB 1.385 33.079 31.823 -0.216 0.000 0.986 223 V HN 1.031 nan 8.190 nan 0.000 0.447 224 Q N 3.243 123.146 119.800 0.171 0.000 2.356 224 Q HA 0.746 5.087 4.340 0.002 0.000 0.270 224 Q C -0.100 176.051 176.000 0.252 0.000 1.058 224 Q CA -0.675 55.245 55.803 0.194 0.000 0.802 224 Q CB 2.140 30.941 28.738 0.105 0.000 1.303 224 Q HN 1.346 nan 8.270 nan 0.000 0.444 225 A N 3.820 126.749 122.820 0.182 0.000 2.587 225 A HA 0.086 4.407 4.320 0.002 0.000 0.235 225 A C -0.107 177.403 177.584 -0.125 0.000 1.044 225 A CA 0.092 52.046 52.037 -0.139 0.000 0.754 225 A CB -0.106 18.806 19.000 -0.147 0.000 0.968 225 A HN 0.815 nan 8.150 nan 0.000 0.509 226 L N 3.481 124.560 121.223 -0.240 0.000 2.513 226 L HA 0.026 4.367 4.340 0.002 0.000 0.272 226 L C 0.528 177.366 176.870 -0.053 0.000 1.187 226 L CA -0.018 54.705 54.840 -0.196 0.000 0.895 226 L CB -0.055 41.774 42.059 -0.383 0.000 1.147 226 L HN 0.956 nan 8.230 nan 0.000 0.483 227 D N 2.136 122.556 120.400 0.033 0.000 7.852 227 D HA -0.183 4.458 4.640 0.002 0.000 0.156 227 D C -0.167 176.224 176.300 0.152 0.000 1.133 227 D CA 0.166 54.243 54.000 0.129 0.000 0.907 227 D CB -0.093 40.760 40.800 0.087 0.000 1.634 227 D HN 0.392 nan 8.370 nan 0.000 0.929 228 S N 0.000 115.743 115.700 0.072 0.000 2.498 228 S HA 0.000 4.471 4.470 0.002 0.000 0.327 228 S CA 0.000 58.231 58.200 0.052 0.000 1.107 228 S CB 0.000 63.239 63.200 0.065 0.000 0.593 228 S HN 0.000 nan 8.310 nan 0.000 0.517