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 2gqp_1_A DATA FIRST_RESID 65 DATA SEQUENCE GSHMLREKSE KFAFQAEVNR MMKLIINSLY KNKEIFLREL ISNASDALDK DATA SEQUENCE IRLISLTDEN ALAGNEELTV KIKCDKEKNL LHVTDTGVGM TREELVKNLG DATA SEQUENCE TIXXXXXXXX XXXXXXXXXX XXXTSELIGQ FGVGFYSAFL VADKVIVTSK DATA SEQUENCE HNNDTQHIWE SDSNEFSVIA DPRGNTLGRG TTITLVLKEE ASDYLELDTI DATA SEQUENCE KNLVKKYSQF INFPIYVWSS KXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXTVWDWE LMN 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 65 G HA2 0.000 nan 3.960 nan 0.000 0.244 65 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 65 G C 0.000 174.961 174.900 0.102 0.000 0.946 65 G CA 0.000 45.172 45.100 0.119 0.000 0.502 66 S N -0.001 115.749 115.700 0.083 0.000 2.575 66 S HA 0.011 4.481 4.470 -0.000 0.000 0.215 66 S C 1.995 176.598 174.600 0.005 0.000 0.966 66 S CA 0.741 58.956 58.200 0.024 0.000 0.911 66 S CB -0.556 62.654 63.200 0.017 0.000 0.780 66 S HN 0.662 nan 8.310 nan 0.000 0.514 67 H N 1.781 120.845 119.070 -0.010 0.000 2.352 67 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 67 H C 1.885 177.202 175.328 -0.018 0.000 1.097 67 H CA 1.640 57.680 56.048 -0.013 0.000 1.311 67 H CB -0.696 29.060 29.762 -0.009 0.000 1.377 67 H HN 0.510 nan 8.280 nan 0.000 0.504 68 M N 0.046 119.033 119.600 -1.022 0.000 2.099 68 M HA -0.106 4.374 4.480 -0.000 0.000 0.262 68 M C 1.992 178.121 176.300 -0.285 0.000 1.067 68 M CA 1.336 56.229 55.300 -0.678 0.000 1.124 68 M CB 0.047 32.273 32.600 -0.623 0.000 1.353 68 M HN 0.221 nan 8.290 nan 0.000 0.410 69 L N -0.085 121.014 121.223 -0.207 0.000 2.109 69 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 69 L C 2.393 179.205 176.870 -0.097 0.000 1.086 69 L CA 1.573 56.340 54.840 -0.122 0.000 0.760 69 L CB -0.648 41.359 42.059 -0.085 0.000 0.910 69 L HN 0.219 nan 8.230 nan 0.000 0.437 70 R N -0.434 120.015 120.500 -0.085 0.000 2.115 70 R HA -0.095 4.245 4.340 -0.000 0.000 0.230 70 R C 2.037 178.301 176.300 -0.060 0.000 1.111 70 R CA 1.357 57.424 56.100 -0.055 0.000 0.976 70 R CB -0.287 29.997 30.300 -0.028 0.000 0.870 70 R HN 0.490 nan 8.270 nan 0.000 0.445 71 E N 1.031 121.186 120.200 -0.075 0.000 2.474 71 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 71 E C 0.579 177.115 176.600 -0.107 0.000 1.041 71 E CA 0.126 56.483 56.400 -0.072 0.000 0.874 71 E CB -0.244 29.430 29.700 -0.045 0.000 0.914 71 E HN 0.281 nan 8.360 nan 0.000 0.498 72 K N -0.124 120.202 120.400 -0.124 0.000 3.069 72 K HA -0.201 4.119 4.320 -0.000 0.000 0.267 72 K C 1.343 177.820 176.600 -0.206 0.000 1.082 72 K CA 0.593 56.791 56.287 -0.148 0.000 0.782 72 K CB -2.324 30.094 32.500 -0.137 0.000 1.230 72 K HN 0.600 nan 8.250 nan 0.000 0.488 73 S N -0.720 114.862 115.700 -0.197 0.000 2.595 73 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 73 S C 1.118 175.531 174.600 -0.311 0.000 0.974 73 S CA 0.927 58.981 58.200 -0.245 0.000 0.942 73 S CB 0.067 63.187 63.200 -0.135 0.000 0.766 73 S HN 0.467 nan 8.310 nan 0.000 0.536 74 E N 0.623 120.688 120.200 -0.225 0.000 2.474 74 E HA 0.120 4.470 4.350 -0.000 0.000 0.194 74 E C -0.099 176.383 176.600 -0.197 0.000 1.041 74 E CA 0.174 56.517 56.400 -0.096 0.000 0.874 74 E CB 0.270 29.965 29.700 -0.009 0.000 0.914 74 E HN 0.318 nan 8.360 nan 0.000 0.498 75 K N 0.802 120.937 120.400 -0.441 0.000 2.172 75 K HA 0.387 4.707 4.320 -0.000 0.000 0.276 75 K C -0.599 175.490 176.600 -0.851 0.000 1.013 75 K CA -0.130 55.883 56.287 -0.456 0.000 0.913 75 K CB 0.847 33.159 32.500 -0.314 0.000 1.055 75 K HN -0.132 nan 8.250 nan 0.000 0.461 76 F N -0.256 119.298 119.950 -0.659 0.000 2.613 76 F HA 0.549 5.076 4.527 -0.000 0.000 0.314 76 F C 0.012 175.315 175.800 -0.827 0.000 1.075 76 F CA -1.171 56.311 58.000 -0.862 0.000 0.945 76 F CB 1.757 39.843 39.000 -1.523 0.000 1.310 76 F HN 0.463 nan 8.300 nan 0.000 0.467 77 A N 1.182 123.833 122.820 -0.282 0.000 2.325 77 A HA 0.789 5.109 4.320 -0.000 0.000 0.333 77 A C -1.249 176.377 177.584 0.069 0.000 1.155 77 A CA -0.506 51.472 52.037 -0.097 0.000 0.814 77 A CB 0.479 19.477 19.000 -0.003 0.000 1.206 77 A HN 0.577 nan 8.150 nan 0.000 0.482 78 F N 0.566 120.662 119.950 0.244 0.000 2.410 78 F HA 0.288 4.815 4.527 -0.000 0.000 0.334 78 F C 1.235 177.145 175.800 0.183 0.000 1.134 78 F CA 0.435 58.630 58.000 0.324 0.000 1.227 78 F CB 0.926 40.073 39.000 0.245 0.000 1.194 78 F HN 0.695 nan 8.300 nan 0.000 0.571 79 Q N 1.464 121.504 119.800 0.399 0.000 2.373 79 Q HA 0.240 4.580 4.340 -0.000 0.000 0.255 79 Q C 0.893 176.993 176.000 0.166 0.000 0.980 79 Q CA 0.078 56.017 55.803 0.227 0.000 0.882 79 Q CB 1.452 30.306 28.738 0.192 0.000 1.249 79 Q HN 0.895 nan 8.270 nan 0.000 0.438 80 A N 3.442 126.325 122.820 0.105 0.000 1.917 80 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 80 A C 1.621 179.223 177.584 0.029 0.000 1.182 80 A CA 2.064 54.137 52.037 0.059 0.000 0.633 80 A CB -0.505 18.521 19.000 0.043 0.000 0.819 80 A HN 0.917 nan 8.150 nan 0.000 0.448 81 E N -0.480 119.743 120.200 0.037 0.000 2.153 81 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 81 E C 1.892 178.481 176.600 -0.018 0.000 0.988 81 E CA 1.104 57.514 56.400 0.016 0.000 0.811 81 E CB -0.359 29.363 29.700 0.035 0.000 0.746 81 E HN 0.379 nan 8.360 nan 0.000 0.466 82 V N 1.437 121.346 119.914 -0.009 0.000 2.453 82 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 82 V C 1.685 177.603 176.094 -0.294 0.000 1.048 82 V CA 1.428 63.648 62.300 -0.134 0.000 1.049 82 V CB -0.427 31.404 31.823 0.013 0.000 0.672 82 V HN 0.290 nan 8.190 nan 0.000 0.457 83 N N 0.535 119.128 118.700 -0.178 0.000 2.120 83 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 83 N C 1.981 177.383 175.510 -0.180 0.000 1.024 83 N CA 1.332 54.252 53.050 -0.215 0.000 0.852 83 N CB -0.305 38.126 38.487 -0.094 0.000 1.003 83 N HN 0.478 nan 8.380 nan 0.000 0.424 84 R N 0.440 120.873 120.500 -0.112 0.000 2.081 84 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 84 R C 2.279 178.523 176.300 -0.093 0.000 1.131 84 R CA 0.993 57.045 56.100 -0.081 0.000 0.960 84 R CB -0.322 29.953 30.300 -0.042 0.000 0.856 84 R HN 0.263 nan 8.270 nan 0.000 0.436 85 M N 0.410 119.940 119.600 -0.116 0.000 2.117 85 M HA -0.178 4.302 4.480 -0.000 0.000 0.262 85 M C 2.151 178.371 176.300 -0.134 0.000 1.065 85 M CA 1.663 56.904 55.300 -0.097 0.000 1.114 85 M CB 0.053 32.603 32.600 -0.082 0.000 1.361 85 M HN 0.135 nan 8.290 nan 0.000 0.408 86 M N -0.128 119.300 119.600 -0.287 0.000 2.108 86 M HA -0.248 4.232 4.480 -0.000 0.000 0.261 86 M C 1.993 178.220 176.300 -0.122 0.000 1.066 86 M CA 1.844 56.989 55.300 -0.257 0.000 1.107 86 M CB -0.433 31.908 32.600 -0.431 0.000 1.356 86 M HN 0.228 nan 8.290 nan 0.000 0.406 87 K N 0.356 120.680 120.400 -0.128 0.000 2.057 87 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 87 K C 1.883 178.460 176.600 -0.039 0.000 1.050 87 K CA 1.086 57.326 56.287 -0.079 0.000 0.935 87 K CB -0.213 32.240 32.500 -0.078 0.000 0.715 87 K HN 0.288 nan 8.250 nan 0.000 0.439 88 L N 0.791 121.995 121.223 -0.032 0.000 1.994 88 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 88 L C 2.350 179.227 176.870 0.012 0.000 1.071 88 L CA 1.241 56.077 54.840 -0.007 0.000 0.745 88 L CB -0.380 41.677 42.059 -0.003 0.000 0.892 88 L HN 0.158 nan 8.230 nan 0.000 0.431 89 I N -0.253 120.332 120.570 0.025 0.000 2.163 89 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 89 I C 2.419 178.566 176.117 0.049 0.000 1.085 89 I CA 1.621 62.953 61.300 0.054 0.000 1.347 89 I CB -0.232 37.831 38.000 0.104 0.000 1.044 89 I HN 0.180 nan 8.210 nan 0.000 0.408 90 I N 0.748 121.342 120.570 0.040 0.000 2.226 90 I HA -0.296 3.873 4.170 -0.000 0.000 0.245 90 I C 2.174 178.306 176.117 0.026 0.000 1.100 90 I CA 1.305 62.627 61.300 0.037 0.000 1.374 90 I CB -0.504 37.510 38.000 0.022 0.000 1.057 90 I HN 0.314 nan 8.210 nan 0.000 0.413 91 N N 0.472 119.180 118.700 0.013 0.000 2.188 91 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 91 N C 2.043 177.566 175.510 0.020 0.000 1.018 91 N CA 1.790 54.847 53.050 0.012 0.000 0.858 91 N CB -0.367 38.122 38.487 0.003 0.000 0.989 91 N HN 0.402 nan 8.380 nan 0.000 0.426 92 S N 0.291 116.005 115.700 0.023 0.000 2.414 92 S HA 0.072 4.542 4.470 -0.000 0.000 0.227 92 S C 1.710 176.331 174.600 0.035 0.000 1.022 92 S CA 0.369 58.585 58.200 0.027 0.000 0.958 92 S CB -0.322 62.894 63.200 0.026 0.000 0.797 92 S HN 0.200 nan 8.310 nan 0.000 0.493 93 L N 0.858 122.106 121.223 0.041 0.000 2.653 93 L HA 0.259 4.599 4.340 -0.000 0.000 0.231 93 L C 2.768 179.673 176.870 0.058 0.000 1.153 93 L CA 0.375 55.246 54.840 0.051 0.000 0.933 93 L CB -0.961 41.133 42.059 0.057 0.000 1.175 93 L HN 0.513 nan 8.230 nan 0.000 0.473 94 Y N 0.375 120.704 120.300 0.049 0.000 2.241 94 Y HA -0.298 4.252 4.550 -0.000 0.000 0.286 94 Y C 2.422 178.359 175.900 0.060 0.000 1.166 94 Y CA 2.039 60.169 58.100 0.050 0.000 1.203 94 Y CB -0.862 37.621 38.460 0.038 0.000 0.977 94 Y HN 0.397 nan 8.280 nan 0.000 0.529 95 K N -0.161 120.274 120.400 0.059 0.000 2.374 95 K HA 0.211 4.531 4.320 -0.000 0.000 0.196 95 K C 0.578 177.226 176.600 0.079 0.000 1.023 95 K CA 0.508 56.833 56.287 0.063 0.000 1.103 95 K CB -0.055 32.474 32.500 0.049 0.000 0.848 95 K HN 0.641 nan 8.250 nan 0.000 0.528 96 N N 0.537 119.291 118.700 0.090 0.000 2.646 96 N HA 0.124 4.864 4.740 -0.000 0.000 0.296 96 N C -0.039 175.553 175.510 0.138 0.000 1.886 96 N CA -0.053 53.063 53.050 0.110 0.000 0.855 96 N CB 0.473 39.013 38.487 0.088 0.000 1.336 96 N HN 0.310 nan 8.380 nan 0.000 0.496 97 K N 0.246 120.747 120.400 0.168 0.000 2.152 97 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 97 K C 1.575 178.361 176.600 0.309 0.000 1.048 97 K CA 1.142 57.550 56.287 0.202 0.000 0.933 97 K CB 0.194 32.813 32.500 0.199 0.000 0.721 97 K HN 0.409 nan 8.250 nan 0.000 0.447 98 E N 1.484 121.895 120.200 0.353 0.000 2.331 98 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 98 E C 1.651 178.327 176.600 0.127 0.000 1.008 98 E CA 0.938 57.556 56.400 0.364 0.000 0.843 98 E CB -0.294 29.651 29.700 0.409 0.000 0.761 98 E HN 0.254 nan 8.360 nan 0.000 0.507 99 I N 2.034 122.655 120.570 0.085 0.000 2.700 99 I HA -0.216 3.954 4.170 -0.000 0.000 0.261 99 I C 2.368 178.352 176.117 -0.222 0.000 1.219 99 I CA 0.827 62.051 61.300 -0.126 0.000 1.463 99 I CB -1.381 36.592 38.000 -0.045 0.000 1.092 99 I HN 0.143 nan 8.210 nan 0.000 0.452 100 F N 0.903 120.771 119.950 -0.135 0.000 2.161 100 F HA -0.220 4.307 4.527 -0.000 0.000 0.300 100 F C 2.189 177.890 175.800 -0.166 0.000 1.089 100 F CA 1.189 59.088 58.000 -0.169 0.000 1.282 100 F CB -1.146 37.729 39.000 -0.207 0.000 1.010 100 F HN 0.008 nan 8.300 nan 0.000 0.485 101 L N 1.133 121.491 121.223 -1.442 0.000 2.093 101 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 101 L C 2.788 179.385 176.870 -0.455 0.000 1.085 101 L CA 1.651 55.933 54.840 -0.931 0.000 0.755 101 L CB -0.989 40.619 42.059 -0.752 0.000 0.904 101 L HN 0.308 nan 8.230 nan 0.000 0.435 102 R N -0.690 119.365 120.500 -0.742 0.000 2.091 102 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 102 R C 1.973 178.055 176.300 -0.363 0.000 1.136 102 R CA 1.570 57.175 56.100 -0.826 0.000 0.959 102 R CB -0.096 29.371 30.300 -1.387 0.000 0.856 102 R HN 0.382 nan 8.270 nan 0.000 0.437 103 E N 0.723 120.745 120.200 -0.297 0.000 2.106 103 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 103 E C 2.128 178.674 176.600 -0.090 0.000 0.984 103 E CA 0.874 57.184 56.400 -0.150 0.000 0.806 103 E CB -0.144 29.495 29.700 -0.102 0.000 0.750 103 E HN 0.433 nan 8.360 nan 0.000 0.458 104 L N 0.329 121.499 121.223 -0.088 0.000 2.093 104 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 104 L C 2.509 179.362 176.870 -0.028 0.000 1.085 104 L CA 0.735 55.561 54.840 -0.024 0.000 0.755 104 L CB -0.346 41.718 42.059 0.009 0.000 0.904 104 L HN 0.072 nan 8.230 nan 0.000 0.435 105 I N -0.740 119.801 120.570 -0.048 0.000 2.315 105 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 105 I C 2.564 178.676 176.117 -0.008 0.000 1.117 105 I CA 1.007 62.299 61.300 -0.014 0.000 1.404 105 I CB -0.118 37.888 38.000 0.009 0.000 1.071 105 I HN 0.164 nan 8.210 nan 0.000 0.419 106 S N 0.858 116.540 115.700 -0.030 0.000 2.383 106 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 106 S C 1.730 176.320 174.600 -0.016 0.000 1.026 106 S CA 1.192 59.385 58.200 -0.012 0.000 0.981 106 S CB -0.344 62.837 63.200 -0.032 0.000 0.818 106 S HN 0.442 nan 8.310 nan 0.000 0.472 107 N N 1.998 120.678 118.700 -0.034 0.000 2.188 107 N HA 0.038 4.778 4.740 -0.000 0.000 0.184 107 N C 1.782 177.256 175.510 -0.061 0.000 1.018 107 N CA 1.218 54.237 53.050 -0.051 0.000 0.858 107 N CB -0.625 37.828 38.487 -0.056 0.000 0.989 107 N HN 0.423 nan 8.380 nan 0.000 0.426 108 A N 0.157 122.946 122.820 -0.051 0.000 1.898 108 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 108 A C 2.448 179.965 177.584 -0.111 0.000 1.181 108 A CA 1.873 53.863 52.037 -0.078 0.000 0.620 108 A CB -0.936 18.033 19.000 -0.052 0.000 0.819 108 A HN 0.313 nan 8.150 nan 0.000 0.442 109 S N -0.196 115.482 115.700 -0.036 0.000 2.370 109 S HA -0.205 4.265 4.470 -0.000 0.000 0.226 109 S C 1.661 176.265 174.600 0.006 0.000 1.033 109 S CA 1.827 60.050 58.200 0.038 0.000 1.011 109 S CB -0.542 62.758 63.200 0.166 0.000 0.852 109 S HN 0.561 nan 8.310 nan 0.000 0.457 110 D N 1.303 121.699 120.400 -0.007 0.000 2.117 110 D HA 0.006 4.646 4.640 -0.000 0.000 0.197 110 D C 2.185 178.447 176.300 -0.063 0.000 0.987 110 D CA 1.318 55.310 54.000 -0.013 0.000 0.829 110 D CB -0.638 40.146 40.800 -0.027 0.000 0.961 110 D HN 0.501 nan 8.370 nan 0.000 0.460 111 A N 0.272 123.026 122.820 -0.111 0.000 1.969 111 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 111 A C 2.326 179.790 177.584 -0.201 0.000 1.169 111 A CA 0.745 52.700 52.037 -0.136 0.000 0.635 111 A CB -0.608 18.309 19.000 -0.137 0.000 0.810 111 A HN 0.199 nan 8.150 nan 0.000 0.445 112 L N -0.671 120.344 121.223 -0.347 0.000 2.109 112 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 112 L C 1.989 178.648 176.870 -0.352 0.000 1.086 112 L CA 1.133 55.600 54.840 -0.621 0.000 0.760 112 L CB -0.472 40.677 42.059 -1.517 0.000 0.910 112 L HN 0.266 nan 8.230 nan 0.000 0.437 113 D N 0.326 120.672 120.400 -0.091 0.000 2.117 113 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 113 D C 2.177 178.501 176.300 0.040 0.000 0.987 113 D CA 1.183 55.267 54.000 0.140 0.000 0.829 113 D CB 0.026 40.914 40.800 0.147 0.000 0.961 113 D HN 0.260 nan 8.370 nan 0.000 0.460 114 K N 0.081 120.469 120.400 -0.020 0.000 2.026 114 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 114 K C 2.097 178.675 176.600 -0.037 0.000 1.048 114 K CA 0.581 56.852 56.287 -0.025 0.000 0.929 114 K CB -0.112 32.365 32.500 -0.038 0.000 0.713 114 K HN 0.048 nan 8.250 nan 0.000 0.439 115 I N 1.327 121.854 120.570 -0.072 0.000 2.546 115 I HA -0.170 4.000 4.170 -0.000 0.000 0.255 115 I C 2.253 178.348 176.117 -0.037 0.000 1.163 115 I CA 1.085 62.339 61.300 -0.077 0.000 1.457 115 I CB -0.132 37.797 38.000 -0.118 0.000 1.092 115 I HN 0.032 nan 8.210 nan 0.000 0.434 116 R N -0.042 120.456 120.500 -0.003 0.000 2.075 116 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 116 R C 2.235 178.556 176.300 0.035 0.000 1.126 116 R CA 1.549 57.679 56.100 0.050 0.000 0.963 116 R CB -0.264 30.125 30.300 0.149 0.000 0.858 116 R HN 0.358 nan 8.270 nan 0.000 0.435 117 L N 0.309 121.550 121.223 0.029 0.000 2.017 117 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 117 L C 2.397 179.271 176.870 0.006 0.000 1.073 117 L CA 1.286 56.137 54.840 0.019 0.000 0.745 117 L CB -0.321 41.748 42.059 0.017 0.000 0.894 117 L HN 0.242 nan 8.230 nan 0.000 0.432 118 I N -0.292 120.275 120.570 -0.005 0.000 2.335 118 I HA -0.296 3.874 4.170 -0.000 0.000 0.251 118 I C 2.681 178.791 176.117 -0.012 0.000 1.129 118 I CA 1.524 62.816 61.300 -0.013 0.000 1.402 118 I CB -0.322 37.660 38.000 -0.030 0.000 1.069 118 I HN 0.356 nan 8.210 nan 0.000 0.424 119 S N 0.885 116.579 115.700 -0.011 0.000 2.474 119 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 119 S C 1.874 176.474 174.600 -0.000 0.000 0.997 119 S CA 0.644 58.840 58.200 -0.007 0.000 0.949 119 S CB -0.608 62.590 63.200 -0.004 0.000 0.766 119 S HN 0.438 nan 8.310 nan 0.000 0.517 120 L N 1.590 122.816 121.223 0.004 0.000 2.093 120 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 120 L C 2.915 179.787 176.870 0.002 0.000 1.085 120 L CA 1.594 56.437 54.840 0.005 0.000 0.755 120 L CB -0.857 41.207 42.059 0.008 0.000 0.904 120 L HN 0.597 nan 8.230 nan 0.000 0.435 121 T N -5.637 108.917 114.554 0.001 0.000 3.001 121 T HA 0.052 4.402 4.350 -0.000 0.000 0.251 121 T C 0.379 175.079 174.700 -0.001 0.000 1.040 121 T CA -0.250 61.850 62.100 0.000 0.000 0.985 121 T CB 0.162 69.030 68.868 0.001 0.000 1.011 121 T HN -0.008 nan 8.240 nan 0.000 0.509 122 D N 1.198 121.596 120.400 -0.004 0.000 2.453 122 D HA 0.469 5.109 4.640 -0.000 0.000 0.238 122 D C 1.141 177.436 176.300 -0.008 0.000 1.088 122 D CA -0.057 53.939 54.000 -0.007 0.000 0.854 122 D CB 1.505 42.298 40.800 -0.011 0.000 1.076 122 D HN 0.266 nan 8.370 nan 0.000 0.533 123 E N 3.293 123.489 120.200 -0.005 0.000 2.209 123 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 123 E C 0.971 177.566 176.600 -0.008 0.000 0.993 123 E CA 1.201 57.598 56.400 -0.005 0.000 0.819 123 E CB -0.477 29.221 29.700 -0.003 0.000 0.745 123 E HN 0.474 nan 8.360 nan 0.000 0.477 124 N N -0.767 117.927 118.700 -0.011 0.000 2.235 124 N HA 0.326 5.066 4.740 -0.000 0.000 0.209 124 N C 1.730 177.226 175.510 -0.024 0.000 1.122 124 N CA 0.687 53.729 53.050 -0.014 0.000 0.845 124 N CB 0.756 39.236 38.487 -0.011 0.000 1.004 124 N HN 0.441 nan 8.380 nan 0.000 0.499 125 A N 0.912 123.716 122.820 -0.028 0.000 1.917 125 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 125 A C 1.810 179.362 177.584 -0.054 0.000 1.182 125 A CA 1.130 53.140 52.037 -0.045 0.000 0.633 125 A CB -0.475 18.501 19.000 -0.041 0.000 0.819 125 A HN 0.286 nan 8.150 nan 0.000 0.448 126 L N -0.944 120.256 121.223 -0.039 0.000 2.653 126 L HA 0.178 4.518 4.340 -0.000 0.000 0.231 126 L C 2.488 179.338 176.870 -0.033 0.000 1.153 126 L CA 0.262 55.078 54.840 -0.039 0.000 0.933 126 L CB -0.352 41.690 42.059 -0.027 0.000 1.175 126 L HN 0.400 nan 8.230 nan 0.000 0.473 127 A N 1.010 123.812 122.820 -0.029 0.000 1.948 127 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 127 A C 2.318 179.888 177.584 -0.024 0.000 1.177 127 A CA 1.975 53.999 52.037 -0.022 0.000 0.636 127 A CB -0.854 18.135 19.000 -0.018 0.000 0.815 127 A HN 0.453 nan 8.150 nan 0.000 0.449 128 G N -1.964 106.817 108.800 -0.032 0.000 2.534 128 G HA2 0.089 4.049 3.960 -0.000 0.000 0.217 128 G HA3 0.089 4.049 3.960 -0.000 0.000 0.217 128 G C 0.443 175.323 174.900 -0.032 0.000 1.128 128 G CA 0.766 45.848 45.100 -0.030 0.000 0.784 128 G HN 0.485 nan 8.290 nan 0.000 0.542 129 N N -1.481 117.196 118.700 -0.037 0.000 3.127 129 N HA 0.226 4.966 4.740 -0.000 0.000 0.239 129 N C 0.601 176.089 175.510 -0.037 0.000 1.200 129 N CA 0.483 53.510 53.050 -0.039 0.000 0.924 129 N CB 0.601 39.058 38.487 -0.050 0.000 1.583 129 N HN 0.080 nan 8.380 nan 0.000 0.645 130 E N 1.816 122.000 120.200 -0.027 0.000 2.338 130 E HA -0.116 4.234 4.350 -0.000 0.000 0.197 130 E C 0.629 177.220 176.600 -0.015 0.000 1.007 130 E CA 1.173 57.562 56.400 -0.018 0.000 0.849 130 E CB -0.339 29.355 29.700 -0.010 0.000 0.774 130 E HN 0.765 nan 8.360 nan 0.000 0.506 131 E N -0.903 119.282 120.200 -0.024 0.000 2.280 131 E HA 0.533 4.883 4.350 -0.000 0.000 0.264 131 E C -0.452 176.135 176.600 -0.021 0.000 1.064 131 E CA -0.734 55.657 56.400 -0.015 0.000 0.900 131 E CB 1.181 30.861 29.700 -0.033 0.000 1.123 131 E HN 0.223 nan 8.360 nan 0.000 0.418 132 L N 2.383 123.616 121.223 0.017 0.000 2.433 132 L HA 0.354 4.694 4.340 -0.000 0.000 0.256 132 L C -0.594 176.306 176.870 0.049 0.000 1.063 132 L CA -0.426 54.412 54.840 -0.004 0.000 0.922 132 L CB 1.160 43.281 42.059 0.104 0.000 1.238 132 L HN 0.801 nan 8.230 nan 0.000 0.466 133 T N -1.046 113.494 114.554 -0.023 0.000 2.841 133 T HA 0.758 5.108 4.350 -0.000 0.000 0.296 133 T C -0.730 173.952 174.700 -0.031 0.000 1.166 133 T CA -0.772 61.350 62.100 0.038 0.000 1.007 133 T CB 2.480 71.392 68.868 0.073 0.000 1.253 133 T HN -0.061 nan 8.240 nan 0.000 0.511 134 V N 1.236 121.161 119.914 0.017 0.000 2.531 134 V HA 0.627 4.747 4.120 -0.000 0.000 0.301 134 V C -0.571 175.533 176.094 0.017 0.000 1.034 134 V CA -0.805 61.492 62.300 -0.004 0.000 0.865 134 V CB 1.670 33.501 31.823 0.013 0.000 0.995 134 V HN 0.902 nan 8.190 nan 0.000 0.424 135 K N 5.093 125.473 120.400 -0.035 0.000 2.426 135 K HA 0.702 5.022 4.320 -0.000 0.000 0.254 135 K C -1.355 175.355 176.600 0.183 0.000 0.936 135 K CA -0.476 55.762 56.287 -0.081 0.000 0.801 135 K CB 2.521 34.644 32.500 -0.629 0.000 1.139 135 K HN 0.537 nan 8.250 nan 0.000 0.424 136 I N 2.910 123.710 120.570 0.384 0.000 2.404 136 I HA 0.334 4.504 4.170 -0.000 0.000 0.293 136 I C -0.425 176.006 176.117 0.524 0.000 0.992 136 I CA -0.700 60.834 61.300 0.391 0.000 1.149 136 I CB 1.509 39.682 38.000 0.288 0.000 1.315 136 I HN 0.303 nan 8.210 nan 0.000 0.446 137 K N 5.081 125.738 120.400 0.429 0.000 2.378 137 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 137 K C -1.577 175.213 176.600 0.316 0.000 0.931 137 K CA -0.622 55.895 56.287 0.383 0.000 0.794 137 K CB 2.303 34.970 32.500 0.278 0.000 1.181 137 K HN 0.544 nan 8.250 nan 0.000 0.425 138 C N 1.717 121.188 119.300 0.285 0.000 2.281 138 C HA 0.288 4.748 4.460 -0.000 0.000 0.325 138 C C -0.101 174.986 174.990 0.161 0.000 1.282 138 C CA -0.785 58.360 59.018 0.212 0.000 1.640 138 C CB 0.183 28.059 27.740 0.226 0.000 2.288 138 C HN 0.690 nan 8.230 nan 0.000 0.507 139 D N 2.128 122.595 120.400 0.111 0.000 2.458 139 D HA 0.256 4.896 4.640 -0.000 0.000 0.258 139 D C 0.966 177.298 176.300 0.053 0.000 1.134 139 D CA -0.105 53.937 54.000 0.071 0.000 0.915 139 D CB 0.884 41.741 40.800 0.095 0.000 1.028 139 D HN 0.688 nan 8.370 nan 0.000 0.508 140 K N 1.867 122.305 120.400 0.064 0.000 2.103 140 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 140 K C 1.931 178.556 176.600 0.041 0.000 1.048 140 K CA 2.082 58.405 56.287 0.061 0.000 0.930 140 K CB -1.162 31.385 32.500 0.078 0.000 0.716 140 K HN 0.528 nan 8.250 nan 0.000 0.444 141 E N 1.556 121.774 120.200 0.030 0.000 2.077 141 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 141 E C 2.085 178.697 176.600 0.020 0.000 0.989 141 E CA 1.690 58.103 56.400 0.021 0.000 0.800 141 E CB -0.453 29.252 29.700 0.008 0.000 0.746 141 E HN 0.768 nan 8.360 nan 0.000 0.452 142 K N -0.663 119.750 120.400 0.022 0.000 2.404 142 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 142 K C 0.537 177.147 176.600 0.017 0.000 1.023 142 K CA 0.376 56.676 56.287 0.023 0.000 1.094 142 K CB 0.308 32.828 32.500 0.035 0.000 0.841 142 K HN 0.334 nan 8.250 nan 0.000 0.523 143 N N 1.176 119.887 118.700 0.018 0.000 2.754 143 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 143 N C -1.441 174.060 175.510 -0.014 0.000 1.093 143 N CA 0.623 53.681 53.050 0.014 0.000 0.699 143 N CB -1.317 37.179 38.487 0.016 0.000 1.016 143 N HN 0.154 nan 8.380 nan 0.000 0.552 144 L N -0.338 120.861 121.223 -0.040 0.000 2.370 144 L HA 0.699 5.039 4.340 -0.000 0.000 0.266 144 L C -0.346 176.404 176.870 -0.200 0.000 1.002 144 L CA -1.225 53.521 54.840 -0.156 0.000 0.818 144 L CB 1.734 43.647 42.059 -0.244 0.000 1.325 144 L HN 0.061 nan 8.230 nan 0.000 0.418 145 L N 2.196 123.273 121.223 -0.242 0.000 2.356 145 L HA 0.532 4.872 4.340 -0.000 0.000 0.277 145 L C -0.955 175.790 176.870 -0.208 0.000 0.996 145 L CA 0.024 54.800 54.840 -0.107 0.000 0.822 145 L CB 1.139 43.234 42.059 0.059 0.000 1.256 145 L HN 0.428 nan 8.230 nan 0.000 0.413 146 H N 4.599 123.744 119.070 0.125 0.000 2.466 146 H HA 0.596 5.152 4.556 -0.000 0.000 0.338 146 H C -1.097 174.312 175.328 0.134 0.000 1.091 146 H CA -0.648 55.468 56.048 0.113 0.000 1.207 146 H CB 2.257 32.077 29.762 0.097 0.000 1.466 146 H HN 0.380 nan 8.280 nan 0.000 0.493 147 V N 3.921 123.969 119.914 0.224 0.000 2.380 147 V HA 0.178 4.298 4.120 -0.000 0.000 0.286 147 V C 0.043 176.207 176.094 0.116 0.000 1.015 147 V CA -0.518 61.878 62.300 0.160 0.000 0.834 147 V CB 1.475 33.370 31.823 0.119 0.000 1.009 147 V HN 0.772 nan 8.190 nan 0.000 0.428 148 T N 4.112 118.722 114.554 0.093 0.000 2.797 148 T HA 0.594 4.944 4.350 -0.000 0.000 0.279 148 T C -0.560 174.129 174.700 -0.018 0.000 0.991 148 T CA -0.524 61.596 62.100 0.033 0.000 0.979 148 T CB 1.458 70.339 68.868 0.021 0.000 0.943 148 T HN 0.915 nan 8.240 nan 0.000 0.444 149 D N 0.118 120.492 120.400 -0.042 0.000 2.423 149 D HA 0.478 5.118 4.640 -0.000 0.000 0.235 149 D C 0.327 176.567 176.300 -0.100 0.000 1.011 149 D CA -0.826 53.123 54.000 -0.085 0.000 0.963 149 D CB 1.082 41.818 40.800 -0.106 0.000 1.349 149 D HN 0.394 nan 8.370 nan 0.000 0.508 150 T N -1.706 112.770 114.554 -0.130 0.000 3.268 150 T HA 0.525 4.875 4.350 -0.000 0.000 0.258 150 T C 0.859 175.465 174.700 -0.156 0.000 0.966 150 T CA -0.554 61.472 62.100 -0.123 0.000 0.952 150 T CB -0.267 68.537 68.868 -0.108 0.000 1.132 150 T HN 0.517 nan 8.240 nan 0.000 0.536 151 G N 0.545 109.241 108.800 -0.173 0.000 2.485 151 G HA2 0.326 4.286 3.960 -0.000 0.000 0.260 151 G HA3 0.326 4.286 3.960 -0.000 0.000 0.260 151 G C 1.092 175.899 174.900 -0.155 0.000 1.459 151 G CA -0.125 44.859 45.100 -0.195 0.000 1.060 151 G HN 0.225 nan 8.290 nan 0.000 0.546 152 V N 0.113 119.940 119.914 -0.145 0.000 2.594 152 V HA 0.270 4.390 4.120 -0.000 0.000 0.253 152 V C 1.597 177.609 176.094 -0.136 0.000 1.069 152 V CA 2.469 64.676 62.300 -0.156 0.000 1.082 152 V CB -1.229 30.532 31.823 -0.103 0.000 0.680 152 V HN 2.009 nan 8.190 nan 0.000 0.469 153 G N -0.222 108.541 108.800 -0.062 0.000 2.782 153 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.228 153 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.228 153 G C -0.607 174.359 174.900 0.110 0.000 1.372 153 G CA 0.138 45.240 45.100 0.003 0.000 0.862 153 G HN 0.526 nan 8.290 nan 0.000 0.547 154 M N 0.911 120.557 119.600 0.076 0.000 2.386 154 M HA 0.451 4.931 4.480 -0.000 0.000 0.293 154 M C 0.736 177.004 176.300 -0.053 0.000 1.120 154 M CA -0.342 54.949 55.300 -0.015 0.000 0.909 154 M CB 2.596 35.123 32.600 -0.122 0.000 1.661 154 M HN 1.122 nan 8.290 nan 0.000 0.452 155 T N -1.541 112.886 114.554 -0.212 0.000 2.726 155 T HA 0.279 4.629 4.350 -0.000 0.000 0.294 155 T C 1.061 175.627 174.700 -0.225 0.000 1.013 155 T CA -0.427 61.541 62.100 -0.219 0.000 0.996 155 T CB 1.174 69.853 68.868 -0.314 0.000 1.016 155 T HN 0.845 nan 8.240 nan 0.000 0.529 156 R N 0.220 120.514 120.500 -0.343 0.000 2.083 156 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 156 R C 2.298 178.472 176.300 -0.210 0.000 1.137 156 R CA 2.073 57.927 56.100 -0.410 0.000 0.951 156 R CB -0.579 29.321 30.300 -0.667 0.000 0.851 156 R HN 0.857 nan 8.270 nan 0.000 0.434 157 E N 0.684 120.775 120.200 -0.181 0.000 2.118 157 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 157 E C 1.586 178.101 176.600 -0.142 0.000 0.992 157 E CA 1.912 58.235 56.400 -0.128 0.000 0.804 157 E CB 0.034 29.669 29.700 -0.109 0.000 0.741 157 E HN 0.488 nan 8.360 nan 0.000 0.458 158 E N -0.435 119.660 120.200 -0.174 0.000 2.152 158 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 158 E C 2.161 178.632 176.600 -0.215 0.000 0.983 158 E CA 0.686 56.976 56.400 -0.183 0.000 0.818 158 E CB -0.049 29.532 29.700 -0.198 0.000 0.758 158 E HN 0.304 nan 8.360 nan 0.000 0.467 159 L N 0.490 121.591 121.223 -0.203 0.000 2.046 159 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 159 L C 2.418 179.148 176.870 -0.232 0.000 1.077 159 L CA 0.770 55.462 54.840 -0.246 0.000 0.747 159 L CB -0.341 41.672 42.059 -0.077 0.000 0.896 159 L HN 0.054 nan 8.230 nan 0.000 0.432 160 V N -0.046 119.779 119.914 -0.149 0.000 2.270 160 V HA -0.299 3.821 4.120 -0.000 0.000 0.245 160 V C 2.518 178.533 176.094 -0.131 0.000 1.043 160 V CA 1.998 64.201 62.300 -0.161 0.000 1.014 160 V CB -0.473 31.166 31.823 -0.307 0.000 0.645 160 V HN 0.425 nan 8.190 nan 0.000 0.447 161 K N 0.167 120.496 120.400 -0.118 0.000 2.007 161 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 161 K C 2.016 178.556 176.600 -0.099 0.000 1.047 161 K CA 1.746 57.989 56.287 -0.074 0.000 0.937 161 K CB -0.174 32.288 32.500 -0.065 0.000 0.718 161 K HN 0.407 nan 8.250 nan 0.000 0.438 162 N N 0.759 119.356 118.700 -0.172 0.000 2.223 162 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 162 N C 1.576 176.922 175.510 -0.272 0.000 1.016 162 N CA 1.100 54.025 53.050 -0.209 0.000 0.863 162 N CB -0.011 38.321 38.487 -0.258 0.000 0.983 162 N HN 0.244 nan 8.380 nan 0.000 0.429 163 L N -1.676 119.317 121.223 -0.383 0.000 2.515 163 L HA 0.298 4.638 4.340 -0.000 0.000 0.223 163 L C 1.854 178.735 176.870 0.019 0.000 1.079 163 L CA 0.398 54.979 54.840 -0.431 0.000 0.857 163 L CB 0.078 41.484 42.059 -1.088 0.000 1.050 163 L HN 0.125 nan 8.230 nan 0.000 0.476 164 G N -0.361 108.396 108.800 -0.072 0.000 3.126 164 G HA2 0.119 4.079 3.960 -0.000 0.000 0.224 164 G HA3 0.119 4.079 3.960 -0.000 0.000 0.224 164 G C 0.540 175.630 174.900 0.317 0.000 1.142 164 G CA 0.714 45.889 45.100 0.125 0.000 0.759 164 G HN 0.322 nan 8.290 nan 0.000 0.550 165 T N -2.584 112.090 114.554 0.200 0.000 2.812 165 T HA 0.759 5.109 4.350 -0.000 0.000 0.294 165 T C -0.909 173.874 174.700 0.138 0.000 1.159 165 T CA -0.803 61.401 62.100 0.172 0.000 1.008 165 T CB 2.653 71.590 68.868 0.115 0.000 1.289 165 T HN 0.205 nan 8.240 nan 0.000 0.514 189 S N 1.613 117.325 115.700 0.020 0.000 2.387 189 S HA -0.099 4.371 4.470 -0.000 0.000 0.230 189 S C 2.098 176.701 174.600 0.005 0.000 1.035 189 S CA 1.819 60.026 58.200 0.012 0.000 1.014 189 S CB -1.007 62.202 63.200 0.014 0.000 0.836 189 S HN 0.972 nan 8.310 nan 0.000 0.466 190 E N 1.767 121.973 120.200 0.009 0.000 2.047 190 E HA 0.124 4.474 4.350 -0.000 0.000 0.191 190 E C 2.092 178.695 176.600 0.005 0.000 0.987 190 E CA 1.246 57.650 56.400 0.006 0.000 0.799 190 E CB -1.102 28.603 29.700 0.008 0.000 0.752 190 E HN 0.645 nan 8.360 nan 0.000 0.449 191 L N -0.370 120.859 121.223 0.010 0.000 2.017 191 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 191 L C 2.891 179.771 176.870 0.016 0.000 1.073 191 L CA 1.409 56.256 54.840 0.013 0.000 0.745 191 L CB -0.352 41.717 42.059 0.017 0.000 0.894 191 L HN 0.315 nan 8.230 nan 0.000 0.432 192 I N -0.411 120.170 120.570 0.018 0.000 2.208 192 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 192 I C 2.543 178.666 176.117 0.010 0.000 1.097 192 I CA 1.586 62.901 61.300 0.024 0.000 1.363 192 I CB -0.740 37.276 38.000 0.028 0.000 1.051 192 I HN 0.290 nan 8.210 nan 0.000 0.413 193 G N -0.465 108.333 108.800 -0.004 0.000 2.408 193 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 193 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 193 G C 1.569 176.464 174.900 -0.008 0.000 1.150 193 G CA 0.278 45.368 45.100 -0.016 0.000 0.776 193 G HN 0.387 nan 8.290 nan 0.000 0.542 194 Q N -0.820 118.979 119.800 -0.002 0.000 2.119 194 Q HA -0.019 4.321 4.340 -0.000 0.000 0.201 194 Q C 2.418 178.419 176.000 0.002 0.000 0.972 194 Q CA 1.694 57.496 55.803 -0.001 0.000 0.847 194 Q CB -0.330 28.408 28.738 0.001 0.000 0.903 194 Q HN 0.596 nan 8.270 nan 0.000 0.433 195 F N 0.021 119.975 119.950 0.007 0.000 2.765 195 F HA 0.405 4.932 4.527 -0.000 0.000 0.302 195 F C 1.497 177.301 175.800 0.007 0.000 1.111 195 F CA 0.266 58.273 58.000 0.011 0.000 1.359 195 F CB -0.628 38.386 39.000 0.023 0.000 1.097 195 F HN 0.234 nan 8.300 nan 0.000 0.577 196 G N 0.661 109.460 108.800 -0.001 0.000 2.305 196 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.287 196 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.287 196 G C 0.685 175.576 174.900 -0.015 0.000 1.036 196 G CA 1.070 46.161 45.100 -0.015 0.000 0.887 196 G HN 2.059 nan 8.290 nan 0.000 0.505 197 V N -2.771 117.153 119.914 0.017 0.000 3.271 197 V HA 0.631 4.751 4.120 -0.000 0.000 0.327 197 V C 1.953 178.076 176.094 0.047 0.000 1.389 197 V CA 1.095 63.423 62.300 0.047 0.000 1.156 197 V CB 0.219 32.129 31.823 0.145 0.000 1.103 197 V HN 0.704 nan 8.190 nan 0.000 0.453 198 G N 0.363 109.169 108.800 0.011 0.000 2.498 198 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 198 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 198 G C 1.119 176.011 174.900 -0.014 0.000 1.119 198 G CA 0.948 46.052 45.100 0.007 0.000 0.766 198 G HN 0.601 nan 8.290 nan 0.000 0.552 199 F N 1.224 121.025 119.950 -0.247 0.000 2.087 199 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 199 F C 2.227 177.873 175.800 -0.257 0.000 1.100 199 F CA 1.308 59.110 58.000 -0.331 0.000 1.226 199 F CB -0.247 38.422 39.000 -0.552 0.000 0.983 199 F HN 0.222 nan 8.300 nan 0.000 0.479 200 Y N 0.628 120.921 120.300 -0.011 0.000 2.483 200 Y HA -0.135 4.415 4.550 -0.000 0.000 0.291 200 Y C 2.829 178.695 175.900 -0.055 0.000 1.143 200 Y CA 0.894 58.975 58.100 -0.030 0.000 1.289 200 Y CB -1.619 36.927 38.460 0.143 0.000 0.983 200 Y HN 0.253 nan 8.280 nan 0.000 0.556 201 S N -0.638 115.086 115.700 0.039 0.000 2.547 201 S HA -0.050 4.420 4.470 -0.000 0.000 0.235 201 S C 2.157 176.717 174.600 -0.067 0.000 0.980 201 S CA 0.455 58.677 58.200 0.037 0.000 0.941 201 S CB -0.514 62.720 63.200 0.058 0.000 0.763 201 S HN 0.354 nan 8.310 nan 0.000 0.532 202 A N 1.057 123.717 122.820 -0.266 0.000 2.019 202 A HA 0.137 4.456 4.320 -0.000 0.000 0.219 202 A C 1.569 178.861 177.584 -0.486 0.000 1.164 202 A CA 0.908 52.663 52.037 -0.469 0.000 0.644 202 A CB -0.975 17.611 19.000 -0.690 0.000 0.805 202 A HN 0.556 nan 8.150 nan 0.000 0.449 203 F N -0.154 119.682 119.950 -0.190 0.000 2.699 203 F HA 0.047 4.574 4.527 -0.000 0.000 0.298 203 F C 1.747 177.468 175.800 -0.133 0.000 1.154 203 F CA 0.362 58.281 58.000 -0.134 0.000 1.457 203 F CB -0.418 38.541 39.000 -0.069 0.000 1.106 203 F HN 0.128 nan 8.300 nan 0.000 0.585 204 L N -0.579 120.631 121.223 -0.021 0.000 2.156 204 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 204 L C 2.054 178.860 176.870 -0.107 0.000 1.095 204 L CA 1.018 55.838 54.840 -0.033 0.000 0.770 204 L CB -0.324 41.724 42.059 -0.019 0.000 0.914 204 L HN 0.166 nan 8.230 nan 0.000 0.439 205 V N -5.054 114.684 119.914 -0.292 0.000 3.477 205 V HA 0.532 4.652 4.120 -0.000 0.000 0.297 205 V C 0.503 176.434 176.094 -0.271 0.000 1.433 205 V CA -0.019 62.077 62.300 -0.340 0.000 1.052 205 V CB 0.093 31.457 31.823 -0.765 0.000 0.895 205 V HN 0.101 nan 8.190 nan 0.000 0.438 206 A N -0.126 122.558 122.820 -0.227 0.000 2.386 206 A HA 0.705 5.025 4.320 -0.000 0.000 0.311 206 A C 0.192 177.799 177.584 0.039 0.000 1.068 206 A CA -0.185 51.770 52.037 -0.137 0.000 0.743 206 A CB 1.488 20.339 19.000 -0.249 0.000 1.258 206 A HN 0.118 nan 8.150 nan 0.000 0.429 207 D N 0.606 121.038 120.400 0.054 0.000 2.249 207 D HA 0.075 4.715 4.640 -0.000 0.000 0.205 207 D C 0.006 176.416 176.300 0.183 0.000 0.962 207 D CA 1.391 55.458 54.000 0.112 0.000 0.860 207 D CB 0.360 41.197 40.800 0.061 0.000 0.955 207 D HN 0.503 nan 8.370 nan 0.000 0.505 208 K N 0.194 120.676 120.400 0.136 0.000 2.498 208 K HA 0.485 4.805 4.320 -0.000 0.000 0.254 208 K C -1.287 175.359 176.600 0.078 0.000 0.933 208 K CA -0.630 55.761 56.287 0.173 0.000 0.806 208 K CB 3.584 36.155 32.500 0.117 0.000 1.301 208 K HN -0.301 nan 8.250 nan 0.000 0.432 209 V N 4.221 124.209 119.914 0.124 0.000 2.487 209 V HA 0.517 4.637 4.120 -0.000 0.000 0.298 209 V C -0.470 175.820 176.094 0.326 0.000 1.028 209 V CA -0.773 61.565 62.300 0.064 0.000 0.860 209 V CB 1.531 33.225 31.823 -0.215 0.000 0.991 209 V HN 0.615 nan 8.190 nan 0.000 0.427 210 I N 4.630 125.364 120.570 0.274 0.000 2.509 210 I HA 0.581 4.751 4.170 -0.000 0.000 0.293 210 I C -0.820 175.499 176.117 0.338 0.000 1.020 210 I CA -0.903 60.601 61.300 0.340 0.000 1.088 210 I CB 2.315 40.444 38.000 0.214 0.000 1.267 210 I HN 0.261 nan 8.210 nan 0.000 0.430 211 V N 4.436 124.591 119.914 0.402 0.000 2.376 211 V HA 0.355 4.475 4.120 -0.000 0.000 0.287 211 V C -0.174 176.034 176.094 0.190 0.000 1.015 211 V CA -0.455 61.979 62.300 0.224 0.000 0.834 211 V CB 1.603 33.453 31.823 0.045 0.000 1.001 211 V HN 0.739 nan 8.190 nan 0.000 0.428 212 T N 3.553 118.188 114.554 0.135 0.000 2.767 212 T HA 0.588 4.938 4.350 -0.000 0.000 0.284 212 T C -0.130 174.613 174.700 0.070 0.000 0.973 212 T CA -0.257 61.910 62.100 0.111 0.000 0.996 212 T CB 1.418 70.339 68.868 0.088 0.000 0.927 212 T HN 0.625 nan 8.240 nan 0.000 0.456 213 S N 1.892 117.638 115.700 0.078 0.000 2.546 213 S HA 0.680 5.150 4.470 -0.000 0.000 0.274 213 S C -1.575 173.071 174.600 0.075 0.000 1.121 213 S CA -0.859 57.370 58.200 0.049 0.000 0.887 213 S CB 1.332 64.540 63.200 0.013 0.000 1.094 213 S HN 0.582 nan 8.310 nan 0.000 0.474 214 K N 2.809 123.242 120.400 0.054 0.000 2.545 214 K HA 0.425 4.745 4.320 -0.000 0.000 0.252 214 K C -1.464 175.178 176.600 0.070 0.000 0.948 214 K CA -0.540 55.789 56.287 0.070 0.000 0.827 214 K CB 0.749 33.271 32.500 0.036 0.000 1.128 214 K HN 0.760 nan 8.250 nan 0.000 0.429 215 H N 3.449 122.516 119.070 -0.004 0.000 2.533 215 H HA 0.345 4.901 4.556 -0.000 0.000 0.343 215 H C 0.070 175.391 175.328 -0.011 0.000 1.160 215 H CA -0.360 55.675 56.048 -0.021 0.000 1.218 215 H CB 1.627 31.369 29.762 -0.034 0.000 1.566 215 H HN 0.661 nan 8.280 nan 0.000 0.522 216 N N 2.203 120.782 118.700 -0.201 0.000 2.205 216 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 216 N C 0.564 176.151 175.510 0.128 0.000 1.015 216 N CA 0.868 53.892 53.050 -0.043 0.000 0.862 216 N CB 0.075 38.483 38.487 -0.132 0.000 0.986 216 N HN 0.545 nan 8.380 nan 0.000 0.429 217 N N 0.494 119.425 118.700 0.385 0.000 2.322 217 N HA 0.017 4.757 4.740 -0.000 0.000 0.194 217 N C -0.496 175.083 175.510 0.114 0.000 1.126 217 N CA 0.340 53.517 53.050 0.211 0.000 0.845 217 N CB 0.458 39.041 38.487 0.160 0.000 0.976 217 N HN 0.248 nan 8.380 nan 0.000 0.475 218 D N -1.368 119.112 120.400 0.134 0.000 2.643 218 D HA 0.206 4.846 4.640 -0.000 0.000 0.283 218 D C -0.596 175.783 176.300 0.132 0.000 1.242 218 D CA -0.342 53.716 54.000 0.096 0.000 0.863 218 D CB 1.187 42.007 40.800 0.033 0.000 1.382 218 D HN 0.023 nan 8.370 nan 0.000 0.444 219 T N -1.591 113.071 114.554 0.179 0.000 2.847 219 T HA 0.399 4.749 4.350 -0.000 0.000 0.279 219 T C 0.381 175.220 174.700 0.232 0.000 0.984 219 T CA -0.687 61.508 62.100 0.158 0.000 0.988 219 T CB 0.835 69.771 68.868 0.115 0.000 1.040 219 T HN 0.334 nan 8.240 nan 0.000 0.528 220 Q N 0.738 120.602 119.800 0.107 0.000 2.311 220 Q HA 0.178 4.518 4.340 -0.000 0.000 0.272 220 Q C -1.057 174.960 176.000 0.028 0.000 1.012 220 Q CA 0.222 56.083 55.803 0.096 0.000 0.891 220 Q CB 0.160 28.917 28.738 0.031 0.000 1.201 220 Q HN 0.766 nan 8.270 nan 0.000 0.391 221 H N 2.064 121.166 119.070 0.054 0.000 2.834 221 H HA 0.577 5.133 4.556 -0.000 0.000 0.369 221 H C -0.953 174.433 175.328 0.097 0.000 1.174 221 H CA -0.584 55.508 56.048 0.074 0.000 1.165 221 H CB 1.422 31.232 29.762 0.079 0.000 1.820 221 H HN 0.534 nan 8.280 nan 0.000 0.558 222 I N 1.074 121.782 120.570 0.231 0.000 2.466 222 I HA 0.171 4.341 4.170 -0.000 0.000 0.289 222 I C -1.183 175.123 176.117 0.315 0.000 1.026 222 I CA -0.606 60.830 61.300 0.226 0.000 1.078 222 I CB 1.738 39.829 38.000 0.151 0.000 1.249 222 I HN 0.428 nan 8.210 nan 0.000 0.429 223 W N 7.163 128.534 121.300 0.119 0.000 2.520 223 W HA 0.570 5.230 4.660 0.000 0.000 0.323 223 W C -0.710 175.908 176.519 0.164 0.000 1.062 223 W CA -0.106 57.320 57.345 0.135 0.000 1.215 223 W CB 1.355 30.843 29.460 0.047 0.000 1.340 223 W HN 0.533 nan 8.180 nan 0.000 0.516 224 E N 3.512 123.656 120.200 -0.094 0.000 2.356 224 E HA 0.705 5.055 4.350 -0.000 0.000 0.275 224 E C -1.501 174.833 176.600 -0.445 0.000 0.904 224 E CA -1.005 55.339 56.400 -0.094 0.000 0.757 224 E CB 2.058 31.780 29.700 0.037 0.000 1.232 224 E HN 0.229 nan 8.360 nan 0.000 0.442 225 S N 0.805 116.400 115.700 -0.174 0.000 2.537 225 S HA 0.353 4.823 4.470 -0.000 0.000 0.271 225 S C -1.346 173.448 174.600 0.323 0.000 1.148 225 S CA -0.288 57.920 58.200 0.013 0.000 0.868 225 S CB 1.016 64.222 63.200 0.011 0.000 1.115 225 S HN 0.692 nan 8.310 nan 0.000 0.461 226 D N 1.664 122.203 120.400 0.232 0.000 2.402 226 D HA 0.171 4.811 4.640 -0.000 0.000 0.216 226 D C 0.899 177.172 176.300 -0.044 0.000 1.128 226 D CA 0.811 54.928 54.000 0.194 0.000 0.833 226 D CB 0.033 40.889 40.800 0.093 0.000 0.971 226 D HN 1.177 nan 8.370 nan 0.000 0.503 227 S N -0.464 115.182 115.700 -0.090 0.000 2.488 227 S HA -0.232 4.238 4.470 -0.000 0.000 0.258 227 S C 0.628 175.179 174.600 -0.082 0.000 1.281 227 S CA 0.722 58.656 58.200 -0.444 0.000 1.334 227 S CB -2.393 60.128 63.200 -1.132 0.000 1.647 227 S HN 0.349 nan 8.310 nan 0.000 0.635 228 N N 2.738 121.476 118.700 0.062 0.000 2.280 228 N HA 0.256 4.996 4.740 -0.000 0.000 0.192 228 N C 0.349 175.970 175.510 0.185 0.000 1.109 228 N CA 1.044 54.147 53.050 0.089 0.000 0.855 228 N CB 0.395 38.893 38.487 0.019 0.000 0.974 228 N HN 1.032 nan 8.380 nan 0.000 0.482 229 E N -0.587 119.783 120.200 0.283 0.000 2.373 229 E HA 0.248 4.598 4.350 -0.000 0.000 0.272 229 E C -1.568 175.057 176.600 0.042 0.000 1.231 229 E CA -0.965 55.495 56.400 0.100 0.000 0.906 229 E CB 0.618 30.300 29.700 -0.030 0.000 1.397 229 E HN -0.077 nan 8.360 nan 0.000 0.410 230 F N -0.881 118.875 119.950 -0.324 0.000 2.668 230 F HA 0.877 5.404 4.527 -0.000 0.000 0.309 230 F C -1.454 174.182 175.800 -0.275 0.000 1.117 230 F CA -0.661 57.033 58.000 -0.511 0.000 0.951 230 F CB 2.083 40.477 39.000 -1.009 0.000 1.323 230 F HN 0.467 nan 8.300 nan 0.000 0.451 231 S N 0.865 116.513 115.700 -0.088 0.000 2.570 231 S HA 0.842 5.312 4.470 -0.000 0.000 0.286 231 S C -1.516 173.184 174.600 0.167 0.000 1.099 231 S CA -0.820 57.413 58.200 0.054 0.000 0.913 231 S CB 2.149 65.344 63.200 -0.009 0.000 1.085 231 S HN 0.654 nan 8.310 nan 0.000 0.480 232 V N 3.153 123.250 119.914 0.305 0.000 2.525 232 V HA 0.592 4.712 4.120 -0.000 0.000 0.299 232 V C -0.573 175.694 176.094 0.288 0.000 1.034 232 V CA -0.596 61.901 62.300 0.328 0.000 0.863 232 V CB 1.118 33.158 31.823 0.362 0.000 0.999 232 V HN 0.855 nan 8.190 nan 0.000 0.423 233 I N 1.657 122.370 120.570 0.239 0.000 2.934 233 I HA 1.001 5.171 4.170 -0.000 0.000 0.306 233 I C 0.203 176.357 176.117 0.062 0.000 1.110 233 I CA -1.068 60.325 61.300 0.154 0.000 1.019 233 I CB 2.246 40.287 38.000 0.069 0.000 1.227 233 I HN 0.586 nan 8.210 nan 0.000 0.434 234 A N 2.481 125.236 122.820 -0.109 0.000 2.477 234 A HA 0.144 4.464 4.320 -0.000 0.000 0.246 234 A C -0.154 177.294 177.584 -0.227 0.000 1.078 234 A CA -0.067 51.685 52.037 -0.475 0.000 0.770 234 A CB 0.059 18.871 19.000 -0.314 0.000 1.011 234 A HN 0.801 nan 8.150 nan 0.000 0.494 235 D N 3.263 123.528 120.400 -0.225 0.000 2.346 235 D HA 0.161 4.801 4.640 -0.000 0.000 0.260 235 D C -1.206 175.052 176.300 -0.070 0.000 1.252 235 D CA -1.520 52.428 54.000 -0.087 0.000 0.895 235 D CB 1.063 41.835 40.800 -0.047 0.000 1.097 235 D HN 0.295 nan 8.370 nan 0.000 0.489 236 P HA -0.053 nan 4.420 nan 0.000 0.234 236 P C 0.783 178.068 177.300 -0.024 0.000 1.167 236 P CA 0.436 63.517 63.100 -0.032 0.000 0.763 236 P CB 0.398 32.085 31.700 -0.021 0.000 0.835 237 R N -0.519 119.968 120.500 -0.022 0.000 2.275 237 R HA 0.251 4.591 4.340 -0.000 0.000 0.199 237 R C 1.424 177.712 176.300 -0.020 0.000 0.989 237 R CA 0.562 56.651 56.100 -0.019 0.000 1.016 237 R CB -0.327 29.963 30.300 -0.016 0.000 0.918 237 R HN 0.213 nan 8.270 nan 0.000 0.473 238 G N 1.465 110.250 108.800 -0.025 0.000 2.584 238 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.229 238 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.229 238 G C -0.856 174.035 174.900 -0.014 0.000 1.320 238 G CA -0.604 44.483 45.100 -0.021 0.000 0.891 238 G HN 0.279 nan 8.290 nan 0.000 0.573 239 N N 1.129 119.824 118.700 -0.007 0.000 2.508 239 N HA 0.344 5.084 4.740 -0.000 0.000 0.253 239 N C 0.966 176.471 175.510 -0.009 0.000 1.145 239 N CA 0.805 53.854 53.050 -0.002 0.000 0.973 239 N CB 1.181 39.669 38.487 0.002 0.000 1.305 239 N HN 0.743 nan 8.380 nan 0.000 0.506 240 T N 1.053 115.600 114.554 -0.012 0.000 2.990 240 T HA 0.235 4.585 4.350 -0.000 0.000 0.250 240 T C 1.570 176.257 174.700 -0.022 0.000 1.041 240 T CA 0.079 62.167 62.100 -0.019 0.000 1.010 240 T CB 0.229 69.081 68.868 -0.025 0.000 1.003 240 T HN 0.315 nan 8.240 nan 0.000 0.499 241 L N 0.116 121.330 121.223 -0.016 0.000 2.307 241 L HA 0.316 4.656 4.340 -0.000 0.000 0.211 241 L C 2.405 179.260 176.870 -0.026 0.000 1.099 241 L CA 0.772 55.599 54.840 -0.022 0.000 0.816 241 L CB -0.457 41.593 42.059 -0.014 0.000 0.952 241 L HN 0.555 nan 8.230 nan 0.000 0.455 242 G N 0.586 109.374 108.800 -0.020 0.000 4.039 242 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.220 242 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.220 242 G C 0.545 175.428 174.900 -0.029 0.000 1.391 242 G CA 0.388 45.473 45.100 -0.024 0.000 0.920 242 G HN 0.350 nan 8.290 nan 0.000 0.599 243 R N -0.064 120.411 120.500 -0.041 0.000 2.736 243 R HA 0.548 4.888 4.340 -0.000 0.000 0.250 243 R C -0.057 176.205 176.300 -0.063 0.000 1.098 243 R CA 0.700 56.766 56.100 -0.057 0.000 0.978 243 R CB 0.728 30.979 30.300 -0.083 0.000 1.263 243 R HN 2.289 nan 8.270 nan 0.000 0.460 244 G N 0.934 109.698 108.800 -0.059 0.000 2.315 244 G HA2 0.068 4.028 3.960 -0.000 0.000 0.296 244 G HA3 0.068 4.028 3.960 -0.000 0.000 0.296 244 G C -1.549 173.327 174.900 -0.039 0.000 1.289 244 G CA -0.420 44.642 45.100 -0.064 0.000 0.996 244 G HN 0.580 nan 8.290 nan 0.000 0.487 245 T N 0.253 114.782 114.554 -0.042 0.000 2.952 245 T HA 0.693 5.043 4.350 -0.000 0.000 0.305 245 T C -0.760 173.940 174.700 -0.001 0.000 1.064 245 T CA -0.256 61.829 62.100 -0.024 0.000 1.008 245 T CB 1.988 70.826 68.868 -0.051 0.000 1.078 245 T HN 0.740 nan 8.240 nan 0.000 0.459 246 T N 3.626 118.199 114.554 0.032 0.000 2.792 246 T HA 0.519 4.869 4.350 -0.000 0.000 0.280 246 T C -0.244 174.521 174.700 0.108 0.000 0.990 246 T CA -0.657 61.486 62.100 0.072 0.000 0.960 246 T CB 0.423 69.338 68.868 0.079 0.000 0.939 246 T HN 0.356 nan 8.240 nan 0.000 0.439 247 I N 3.801 124.444 120.570 0.122 0.000 2.321 247 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 247 I C 0.478 176.682 176.117 0.146 0.000 0.998 247 I CA -0.436 60.945 61.300 0.135 0.000 1.227 247 I CB 0.921 38.993 38.000 0.119 0.000 1.368 247 I HN 0.528 nan 8.210 nan 0.000 0.466 248 T N 7.673 122.313 114.554 0.142 0.000 2.779 248 T HA 0.613 4.963 4.350 -0.000 0.000 0.280 248 T C 0.034 174.727 174.700 -0.010 0.000 0.987 248 T CA -0.464 61.682 62.100 0.076 0.000 0.966 248 T CB 1.390 70.360 68.868 0.170 0.000 0.933 248 T HN 0.263 nan 8.240 nan 0.000 0.442 249 L N 3.188 124.353 121.223 -0.096 0.000 2.313 249 L HA 0.565 4.905 4.340 -0.000 0.000 0.283 249 L C -0.304 176.501 176.870 -0.109 0.000 1.013 249 L CA -1.223 53.544 54.840 -0.122 0.000 0.816 249 L CB 1.704 43.653 42.059 -0.183 0.000 1.236 249 L HN 0.327 nan 8.230 nan 0.000 0.419 250 V N 5.093 124.966 119.914 -0.068 0.000 2.339 250 V HA 0.222 4.342 4.120 -0.000 0.000 0.261 250 V C 0.531 176.597 176.094 -0.045 0.000 1.058 250 V CA -0.348 61.930 62.300 -0.037 0.000 0.897 250 V CB 0.812 32.637 31.823 0.003 0.000 1.052 250 V HN 0.525 nan 8.190 nan 0.000 0.480 251 L N 4.821 126.016 121.223 -0.047 0.000 2.456 251 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 251 L C 0.854 177.720 176.870 -0.007 0.000 1.189 251 L CA -0.123 54.693 54.840 -0.041 0.000 0.846 251 L CB 0.298 42.357 42.059 -0.000 0.000 1.111 251 L HN 0.534 nan 8.230 nan 0.000 0.475 252 K N 1.669 122.064 120.400 -0.008 0.000 2.319 252 K HA -0.052 4.268 4.320 -0.000 0.000 0.265 252 K C 1.034 177.652 176.600 0.029 0.000 1.000 252 K CA -0.063 56.232 56.287 0.014 0.000 0.943 252 K CB 0.667 33.175 32.500 0.014 0.000 0.950 252 K HN 0.576 nan 8.250 nan 0.000 0.485 253 E N 2.256 122.473 120.200 0.028 0.000 2.097 253 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 253 E C 1.198 177.819 176.600 0.036 0.000 1.000 253 E CA 1.570 57.988 56.400 0.029 0.000 0.804 253 E CB 0.210 29.924 29.700 0.024 0.000 0.740 253 E HN 0.607 nan 8.360 nan 0.000 0.454 254 E N -0.179 120.044 120.200 0.039 0.000 2.511 254 E HA -0.055 4.295 4.350 -0.000 0.000 0.196 254 E C 0.849 177.491 176.600 0.069 0.000 1.066 254 E CA 0.764 57.191 56.400 0.045 0.000 0.871 254 E CB 0.437 30.162 29.700 0.041 0.000 0.863 254 E HN 0.263 nan 8.360 nan 0.000 0.520 255 A N 1.545 124.422 122.820 0.096 0.000 2.545 255 A HA 0.168 4.488 4.320 -0.000 0.000 0.277 255 A C 1.859 179.557 177.584 0.190 0.000 1.301 255 A CA 0.269 52.423 52.037 0.196 0.000 0.935 255 A CB -0.227 18.897 19.000 0.208 0.000 1.093 255 A HN 0.268 nan 8.150 nan 0.000 0.519 256 S N -0.180 115.573 115.700 0.089 0.000 2.440 256 S HA -0.213 4.257 4.470 -0.000 0.000 0.238 256 S C 1.363 175.988 174.600 0.042 0.000 1.010 256 S CA 1.564 59.805 58.200 0.069 0.000 0.972 256 S CB -0.359 62.865 63.200 0.041 0.000 0.774 256 S HN 0.496 nan 8.310 nan 0.000 0.501 257 D N 0.765 121.139 120.400 -0.043 0.000 2.263 257 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 257 D C 0.735 176.936 176.300 -0.166 0.000 0.971 257 D CA 0.756 54.667 54.000 -0.148 0.000 0.867 257 D CB -0.409 40.228 40.800 -0.272 0.000 0.929 257 D HN 0.667 nan 8.370 nan 0.000 0.492 258 Y N -0.534 119.824 120.300 0.097 0.000 2.477 258 Y HA 0.202 4.752 4.550 -0.000 0.000 0.303 258 Y C 1.352 177.326 175.900 0.124 0.000 1.202 258 Y CA 0.063 58.247 58.100 0.141 0.000 1.282 258 Y CB 0.171 38.756 38.460 0.207 0.000 1.071 258 Y HN 0.014 nan 8.280 nan 0.000 0.510 259 L N -0.823 120.508 121.223 0.180 0.000 2.731 259 L HA 0.160 4.500 4.340 -0.000 0.000 0.240 259 L C 0.273 177.222 176.870 0.132 0.000 1.120 259 L CA 0.029 54.960 54.840 0.152 0.000 0.913 259 L CB 0.349 42.476 42.059 0.114 0.000 1.213 259 L HN -0.053 nan 8.230 nan 0.000 0.515 260 E N 1.292 121.551 120.200 0.098 0.000 2.223 260 E HA 0.119 4.469 4.350 -0.000 0.000 0.282 260 E C 0.996 177.650 176.600 0.090 0.000 1.046 260 E CA -0.063 56.382 56.400 0.075 0.000 0.857 260 E CB 1.857 31.571 29.700 0.023 0.000 1.055 260 E HN 0.201 nan 8.360 nan 0.000 0.409 261 L N 2.524 123.808 121.223 0.102 0.000 2.043 261 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 261 L C 2.063 178.965 176.870 0.054 0.000 1.075 261 L CA 1.713 56.612 54.840 0.099 0.000 0.752 261 L CB -0.318 41.788 42.059 0.079 0.000 0.891 261 L HN 0.582 nan 8.230 nan 0.000 0.432 262 D N -1.437 118.976 120.400 0.022 0.000 2.144 262 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 262 D C 1.777 178.077 176.300 -0.001 0.000 0.984 262 D CA 1.945 55.945 54.000 -0.001 0.000 0.834 262 D CB -0.482 40.309 40.800 -0.015 0.000 0.955 262 D HN 0.254 nan 8.370 nan 0.000 0.465 263 T N 1.177 115.734 114.554 0.004 0.000 2.737 263 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 263 T C 2.044 176.767 174.700 0.038 0.000 1.038 263 T CA 0.584 62.680 62.100 -0.006 0.000 1.144 263 T CB 0.018 68.858 68.868 -0.046 0.000 0.866 263 T HN 0.114 nan 8.240 nan 0.000 0.434 264 I N 1.361 121.983 120.570 0.087 0.000 2.315 264 I HA -0.073 4.097 4.170 -0.000 0.000 0.248 264 I C 2.260 178.418 176.117 0.067 0.000 1.117 264 I CA 1.399 62.771 61.300 0.121 0.000 1.404 264 I CB -0.872 37.233 38.000 0.175 0.000 1.071 264 I HN 0.288 nan 8.210 nan 0.000 0.419 265 K N 0.513 120.942 120.400 0.049 0.000 2.057 265 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 265 K C 1.883 178.464 176.600 -0.032 0.000 1.049 265 K CA 1.193 57.492 56.287 0.020 0.000 0.931 265 K CB -0.125 32.382 32.500 0.012 0.000 0.714 265 K HN 0.281 nan 8.250 nan 0.000 0.440 266 N N 1.098 119.770 118.700 -0.046 0.000 2.104 266 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 266 N C 1.859 177.267 175.510 -0.169 0.000 1.024 266 N CA 1.158 54.154 53.050 -0.091 0.000 0.853 266 N CB -0.220 38.221 38.487 -0.076 0.000 1.008 266 N HN 0.137 nan 8.380 nan 0.000 0.424 267 L N 0.158 121.281 121.223 -0.166 0.000 2.044 267 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 267 L C 2.253 178.915 176.870 -0.347 0.000 1.075 267 L CA 0.617 55.244 54.840 -0.354 0.000 0.747 267 L CB -0.447 41.528 42.059 -0.140 0.000 0.903 267 L HN -0.052 nan 8.230 nan 0.000 0.435 268 V N 0.329 120.180 119.914 -0.105 0.000 2.407 268 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 268 V C 2.567 178.617 176.094 -0.073 0.000 1.055 268 V CA 1.936 64.222 62.300 -0.025 0.000 1.049 268 V CB -0.543 31.304 31.823 0.041 0.000 0.662 268 V HN 0.448 nan 8.190 nan 0.000 0.455 269 K N 0.652 120.987 120.400 -0.109 0.000 2.026 269 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 269 K C 2.267 178.763 176.600 -0.174 0.000 1.048 269 K CA 1.979 58.192 56.287 -0.124 0.000 0.929 269 K CB -0.189 32.245 32.500 -0.110 0.000 0.713 269 K HN 0.396 nan 8.250 nan 0.000 0.439 270 K N -0.235 120.014 120.400 -0.251 0.000 2.026 270 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 270 K C 1.739 178.239 176.600 -0.168 0.000 1.048 270 K CA 1.726 57.842 56.287 -0.286 0.000 0.929 270 K CB -0.205 32.024 32.500 -0.451 0.000 0.713 270 K HN 0.330 nan 8.250 nan 0.000 0.439 271 Y N 0.098 120.354 120.300 -0.073 0.000 2.561 271 Y HA -0.042 4.508 4.550 -0.000 0.000 0.291 271 Y C 2.167 178.027 175.900 -0.067 0.000 1.141 271 Y CA 0.227 58.291 58.100 -0.060 0.000 1.303 271 Y CB 0.396 38.816 38.460 -0.065 0.000 1.015 271 Y HN 0.257 nan 8.280 nan 0.000 0.547 272 S N -1.009 114.706 115.700 0.026 0.000 2.524 272 S HA -0.080 4.390 4.470 -0.000 0.000 0.215 272 S C 1.596 176.118 174.600 -0.130 0.000 0.986 272 S CA -0.135 58.051 58.200 -0.024 0.000 0.911 272 S CB 0.005 63.182 63.200 -0.038 0.000 0.805 272 S HN 0.448 nan 8.310 nan 0.000 0.501 273 Q N 0.588 120.226 119.800 -0.269 0.000 2.156 273 Q HA -0.156 4.184 4.340 -0.000 0.000 0.211 273 Q C 0.110 175.718 176.000 -0.652 0.000 0.995 273 Q CA 1.849 57.314 55.803 -0.564 0.000 0.877 273 Q CB -0.206 27.987 28.738 -0.908 0.000 0.920 273 Q HN 0.711 nan 8.270 nan 0.000 0.416 274 F N -0.163 119.789 119.950 0.004 0.000 2.708 274 F HA 0.331 4.858 4.527 -0.000 0.000 0.300 274 F C -0.248 175.543 175.800 -0.014 0.000 1.118 274 F CA -0.586 57.407 58.000 -0.010 0.000 1.307 274 F CB 0.584 39.582 39.000 -0.003 0.000 0.986 274 F HN -0.059 nan 8.300 nan 0.000 0.522 275 I N 1.220 121.833 120.570 0.071 0.000 2.365 275 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 275 I C 0.917 177.021 176.117 -0.022 0.000 1.004 275 I CA -0.087 61.252 61.300 0.065 0.000 1.311 275 I CB 0.986 39.036 38.000 0.084 0.000 1.401 275 I HN 0.132 nan 8.210 nan 0.000 0.491 276 N N 4.829 123.449 118.700 -0.135 0.000 2.515 276 N HA -0.005 4.735 4.740 -0.000 0.000 0.185 276 N C -0.190 174.993 175.510 -0.546 0.000 1.109 276 N CA 0.616 53.447 53.050 -0.364 0.000 0.903 276 N CB 0.062 38.244 38.487 -0.508 0.000 0.969 276 N HN 0.340 nan 8.380 nan 0.000 0.450 277 F N 1.443 121.378 119.950 -0.026 0.000 2.458 277 F HA 0.399 4.926 4.527 -0.000 0.000 0.330 277 F C -1.804 173.952 175.800 -0.075 0.000 1.082 277 F CA -2.740 55.239 58.000 -0.035 0.000 0.995 277 F CB 1.076 40.060 39.000 -0.026 0.000 1.170 277 F HN -0.187 nan 8.300 nan 0.000 0.478 278 P HA 0.213 nan 4.420 nan 0.000 0.271 278 P C -0.694 176.466 177.300 -0.234 0.000 1.220 278 P CA 0.319 63.332 63.100 -0.145 0.000 0.768 278 P CB 1.031 32.662 31.700 -0.114 0.000 0.848 279 I N 4.342 124.692 120.570 -0.366 0.000 2.406 279 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 279 I C -0.244 175.642 176.117 -0.386 0.000 0.999 279 I CA -0.908 60.249 61.300 -0.238 0.000 1.124 279 I CB 1.241 39.194 38.000 -0.077 0.000 1.289 279 I HN 0.309 nan 8.210 nan 0.000 0.441 280 Y N 4.450 124.777 120.300 0.045 0.000 2.524 280 Y HA 0.642 5.192 4.550 -0.000 0.000 0.344 280 Y C -0.159 175.946 175.900 0.341 0.000 1.012 280 Y CA -1.014 57.187 58.100 0.170 0.000 1.068 280 Y CB 2.095 40.629 38.460 0.123 0.000 1.249 280 Y HN 0.123 nan 8.280 nan 0.000 0.468 281 V N 1.593 121.873 119.914 0.610 0.000 2.588 281 V HA 0.147 4.267 4.120 -0.000 0.000 0.304 281 V C -0.961 175.513 176.094 0.634 0.000 1.042 281 V CA -1.191 61.449 62.300 0.566 0.000 0.877 281 V CB 1.921 33.934 31.823 0.316 0.000 0.996 281 V HN 0.833 nan 8.190 nan 0.000 0.425 282 W N 5.959 127.472 121.300 0.354 0.000 2.485 282 W HA 0.463 5.123 4.660 -0.000 0.000 0.315 282 W C 0.051 176.700 176.519 0.216 0.000 1.304 282 W CA 0.168 57.487 57.345 -0.043 0.000 1.345 282 W CB 1.137 30.375 29.460 -0.370 0.000 1.368 282 W HN 0.753 nan 8.180 nan 0.000 0.497 283 S N 3.233 118.796 115.700 -0.229 0.000 2.627 283 S HA 0.644 5.114 4.470 -0.000 0.000 0.283 283 S C -0.500 173.612 174.600 -0.814 0.000 1.127 283 S CA -0.889 57.124 58.200 -0.312 0.000 0.863 283 S CB 1.639 64.734 63.200 -0.174 0.000 1.121 283 S HN 0.425 nan 8.310 nan 0.000 0.479 284 S N -0.219 114.745 115.700 -1.226 0.000 2.651 284 S HA 0.967 5.437 4.470 -0.000 0.000 0.291 284 S C -0.142 174.054 174.600 -0.673 0.000 1.141 284 S CA -0.401 56.993 58.200 -1.344 0.000 1.027 284 S CB 1.046 63.120 63.200 -1.877 0.000 1.043 284 S HN 1.411 nan 8.310 nan 0.000 0.530 330 V N -0.410 119.399 119.914 -0.175 0.000 2.628 330 V HA 1.017 5.137 4.120 -0.000 0.000 0.306 330 V C -1.045 174.860 176.094 -0.315 0.000 1.045 330 V CA -1.359 60.876 62.300 -0.107 0.000 0.905 330 V CB 1.423 33.199 31.823 -0.079 0.000 0.997 330 V HN 0.749 nan 8.190 nan 0.000 0.436 331 W N 1.743 122.872 121.300 -0.285 0.000 2.570 331 W HA 0.841 5.501 4.660 -0.000 0.000 0.337 331 W C -0.179 175.773 176.519 -0.947 0.000 1.067 331 W CA 0.230 57.191 57.345 -0.641 0.000 1.229 331 W CB 1.618 30.720 29.460 -0.596 0.000 1.355 331 W HN 0.964 nan 8.180 nan 0.000 0.555 332 D N -0.072 119.600 120.400 -1.215 0.000 2.798 332 D HA 0.165 4.805 4.640 -0.000 0.000 0.265 332 D C -1.893 173.959 176.300 -0.746 0.000 1.223 332 D CA -1.050 52.330 54.000 -1.033 0.000 0.743 332 D CB 0.572 41.168 40.800 -0.339 0.000 1.276 332 D HN 0.280 nan 8.370 nan 0.000 0.421 333 W N 1.454 122.718 121.300 -0.060 0.000 2.251 333 W HA 0.318 4.978 4.660 -0.000 0.000 0.327 333 W C 0.735 177.334 176.519 0.133 0.000 1.361 333 W CA -0.170 57.263 57.345 0.146 0.000 1.234 333 W CB 0.512 30.013 29.460 0.068 0.000 1.212 333 W HN 0.170 nan 8.180 nan 0.000 0.557 334 E N 3.541 124.019 120.200 0.464 0.000 2.145 334 E HA 0.217 4.567 4.350 -0.000 0.000 0.270 334 E C -1.178 175.642 176.600 0.366 0.000 0.906 334 E CA -1.206 55.377 56.400 0.304 0.000 0.761 334 E CB 1.107 30.885 29.700 0.129 0.000 1.116 334 E HN 0.362 nan 8.360 nan 0.000 0.408 335 L N 5.279 126.676 121.223 0.290 0.000 2.462 335 L HA 0.058 4.398 4.340 -0.000 0.000 0.272 335 L C 0.426 177.262 176.870 -0.056 0.000 1.166 335 L CA 0.545 55.380 54.840 -0.008 0.000 0.880 335 L CB 0.598 42.655 42.059 -0.004 0.000 1.142 335 L HN 0.774 nan 8.230 nan 0.000 0.473 336 M N 3.523 123.043 119.600 -0.134 0.000 2.382 336 M HA 0.228 4.708 4.480 -0.000 0.000 0.247 336 M C -0.214 176.015 176.300 -0.119 0.000 1.104 336 M CA 0.148 55.395 55.300 -0.089 0.000 1.030 336 M CB -1.105 31.464 32.600 -0.052 0.000 1.424 336 M HN 0.825 nan 8.290 nan 0.000 0.486 337 N N 0.000 118.607 118.700 -0.155 0.000 1.763 337 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 337 N CA 0.000 52.964 53.050 -0.143 0.000 0.885 337 N CB 0.000 38.400 38.487 -0.145 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667