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 2o39_1_B DATA FIRST_RESID 129 DATA SEQUENCE DNINTLWTGV NPTEANCQIM NSSESNDCKL ILTLVKTGAL VTAFVYVIGV DATA SEQUENCE SNNFNMLTTH RNINFTAELF FDSTGNLLTR LSSLKTPLNH KSGQNMATGA DATA SEQUENCE ITNAKGFMPS TTAYPFNDNS REKENYIYGT CYYTASDRTA FPIDISVMLN DATA SEQUENCE RRAINDETSY CIRITWSWNT GDAPEVQTSA TTLVTSPFTF YYIREDD 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 129 D HA 0.000 nan 4.640 nan 0.000 0.175 129 D C 0.000 176.230 176.300 -0.116 0.000 2.045 129 D CA 0.000 53.951 54.000 -0.082 0.000 0.868 129 D CB 0.000 40.759 40.800 -0.068 0.000 0.688 130 N N 0.806 119.421 118.700 -0.142 0.000 2.273 130 N HA 0.189 4.921 4.740 -0.013 0.000 0.231 130 N C 1.664 176.998 175.510 -0.292 0.000 1.134 130 N CA -0.114 52.826 53.050 -0.184 0.000 0.856 130 N CB 0.214 38.609 38.487 -0.154 0.000 1.068 130 N HN 0.520 nan 8.380 nan 0.000 0.510 131 I N -3.452 116.879 120.570 -0.398 0.000 3.605 131 I HA 0.171 4.333 4.170 -0.013 0.000 0.301 131 I C 0.439 176.399 176.117 -0.262 0.000 1.267 131 I CA 0.504 61.314 61.300 -0.816 0.000 1.236 131 I CB -0.012 37.601 38.000 -0.644 0.000 1.010 131 I HN -0.014 nan 8.210 nan 0.000 0.491 132 N N 1.191 119.828 118.700 -0.105 0.000 2.299 132 N HA 0.091 4.823 4.740 -0.013 0.000 0.187 132 N C -0.108 175.522 175.510 0.201 0.000 1.099 132 N CA 0.341 53.414 53.050 0.039 0.000 0.867 132 N CB 0.587 39.030 38.487 -0.073 0.000 0.974 132 N HN 0.360 nan 8.380 nan 0.000 0.477 133 T N 1.331 115.930 114.554 0.075 0.000 2.779 133 T HA 0.395 4.738 4.350 -0.013 0.000 0.280 133 T C -0.610 174.059 174.700 -0.051 0.000 0.987 133 T CA -0.461 61.628 62.100 -0.018 0.000 0.966 133 T CB 2.101 70.726 68.868 -0.405 0.000 0.933 133 T HN -0.118 nan 8.240 nan 0.000 0.442 134 L N 6.177 127.293 121.223 -0.178 0.000 2.366 134 L HA 0.677 5.009 4.340 -0.013 0.000 0.266 134 L C -1.411 175.503 176.870 0.074 0.000 1.010 134 L CA -0.431 54.240 54.840 -0.282 0.000 0.879 134 L CB 0.135 41.602 42.059 -0.987 0.000 1.228 134 L HN 0.748 nan 8.230 nan 0.000 0.439 135 W N 2.453 123.721 121.300 -0.053 0.000 3.017 135 W HA 0.606 5.262 4.660 -0.006 0.000 0.341 135 W C 0.439 176.964 176.519 0.011 0.000 1.180 135 W CA -0.706 56.646 57.345 0.012 0.000 1.097 135 W CB 0.245 29.733 29.460 0.046 0.000 1.468 135 W HN 0.418 nan 8.180 nan 0.000 0.584 136 T N -0.981 113.537 114.554 -0.060 0.000 3.113 136 T HA 0.417 4.759 4.350 -0.013 0.000 0.256 136 T C 0.929 175.297 174.700 -0.552 0.000 1.131 136 T CA 0.778 62.742 62.100 -0.226 0.000 1.074 136 T CB -0.834 67.946 68.868 -0.146 0.000 0.944 136 T HN 1.861 nan 8.240 nan 0.000 0.516 137 G N 0.678 108.662 108.800 -1.359 0.000 2.712 137 G HA2 -0.037 3.915 3.960 -0.013 0.000 0.686 137 G HA3 -0.037 3.915 3.960 -0.013 0.000 0.686 137 G C -0.626 173.662 174.900 -1.021 0.000 1.321 137 G CA -0.705 43.454 45.100 -1.569 0.000 0.813 137 G HN 0.622 nan 8.290 nan 0.000 0.599 138 V N 1.423 120.845 119.914 -0.820 0.000 2.715 138 V HA 0.317 4.429 4.120 -0.013 0.000 0.299 138 V C 1.314 177.294 176.094 -0.190 0.000 1.054 138 V CA 0.475 62.573 62.300 -0.336 0.000 1.077 138 V CB 1.306 33.053 31.823 -0.126 0.000 0.972 138 V HN 1.635 nan 8.190 nan 0.000 0.484 139 N N 4.087 122.730 118.700 -0.094 0.000 2.882 139 N HA -0.151 4.581 4.740 -0.013 0.000 0.310 139 N C -2.529 172.931 175.510 -0.083 0.000 1.127 139 N CA 0.005 53.018 53.050 -0.061 0.000 0.773 139 N CB -0.360 38.129 38.487 0.004 0.000 1.007 139 N HN 0.478 nan 8.380 nan 0.000 0.594 140 P HA 0.101 nan 4.420 nan 0.000 0.271 140 P C 0.840 178.101 177.300 -0.065 0.000 1.218 140 P CA -0.456 62.586 63.100 -0.097 0.000 0.780 140 P CB 0.700 32.333 31.700 -0.113 0.000 0.901 141 T N 0.230 114.752 114.554 -0.053 0.000 2.555 141 T HA -0.102 4.240 4.350 -0.013 0.000 0.264 141 T C 0.689 175.366 174.700 -0.039 0.000 1.083 141 T CA 1.421 63.498 62.100 -0.038 0.000 1.179 141 T CB -0.288 68.561 68.868 -0.031 0.000 0.863 141 T HN 0.466 nan 8.240 nan 0.000 0.412 142 E N 0.554 120.727 120.200 -0.045 0.000 2.250 142 E HA 0.608 4.950 4.350 -0.013 0.000 0.269 142 E C -0.237 176.326 176.600 -0.061 0.000 1.018 142 E CA -0.579 55.793 56.400 -0.046 0.000 0.873 142 E CB 1.122 30.797 29.700 -0.042 0.000 1.134 142 E HN 0.381 nan 8.360 nan 0.000 0.403 143 A N 2.248 125.029 122.820 -0.064 0.000 2.561 143 A HA -0.028 4.284 4.320 -0.013 0.000 0.234 143 A C 0.867 178.398 177.584 -0.089 0.000 1.055 143 A CA 0.108 52.094 52.037 -0.085 0.000 0.756 143 A CB -0.145 18.799 19.000 -0.094 0.000 0.986 143 A HN 0.678 nan 8.150 nan 0.000 0.505 144 N N 0.425 119.063 118.700 -0.102 0.000 2.181 144 N HA 0.059 4.791 4.740 -0.013 0.000 0.207 144 N C -0.114 175.339 175.510 -0.095 0.000 1.182 144 N CA 0.333 53.328 53.050 -0.092 0.000 0.893 144 N CB -0.145 38.286 38.487 -0.092 0.000 1.032 144 N HN 0.500 nan 8.380 nan 0.000 0.513 145 C N 0.640 119.866 119.300 -0.123 0.000 2.561 145 C HA 0.553 5.005 4.460 -0.013 0.000 0.319 145 C C -0.966 173.922 174.990 -0.169 0.000 1.198 145 C CA -0.519 58.421 59.018 -0.129 0.000 1.665 145 C CB 1.190 28.847 27.740 -0.138 0.000 2.258 145 C HN 0.460 nan 8.230 nan 0.000 0.493 146 Q N 4.615 124.331 119.800 -0.140 0.000 2.523 146 Q HA 0.391 4.723 4.340 -0.013 0.000 0.251 146 Q C 0.006 175.918 176.000 -0.146 0.000 1.033 146 Q CA -0.263 55.448 55.803 -0.153 0.000 0.746 146 Q CB 0.808 29.489 28.738 -0.095 0.000 1.189 146 Q HN 0.902 nan 8.270 nan 0.000 0.508 147 I N 1.921 122.340 120.570 -0.252 0.000 2.585 147 I HA 0.011 4.173 4.170 -0.013 0.000 0.254 147 I C 0.730 176.782 176.117 -0.109 0.000 1.129 147 I CA 0.593 61.784 61.300 -0.181 0.000 1.455 147 I CB 0.381 38.186 38.000 -0.325 0.000 1.111 147 I HN 0.605 nan 8.210 nan 0.000 0.433 148 M N 1.037 120.534 119.600 -0.172 0.000 2.146 148 M HA 0.028 4.500 4.480 -0.013 0.000 0.352 148 M C 1.070 177.346 176.300 -0.040 0.000 1.343 148 M CA 0.304 55.564 55.300 -0.067 0.000 1.115 148 M CB 0.822 33.386 32.600 -0.059 0.000 1.657 148 M HN 0.143 nan 8.290 nan 0.000 0.471 149 N N 0.982 119.678 118.700 -0.007 0.000 2.270 149 N HA -0.092 4.640 4.740 -0.013 0.000 0.181 149 N C 0.580 176.084 175.510 -0.009 0.000 1.016 149 N CA 0.717 53.765 53.050 -0.004 0.000 0.870 149 N CB 0.355 38.849 38.487 0.011 0.000 0.979 149 N HN 0.636 nan 8.380 nan 0.000 0.431 150 S N -0.409 115.287 115.700 -0.007 0.000 2.894 150 S HA 0.075 4.537 4.470 -0.013 0.000 0.231 150 S C 0.318 174.909 174.600 -0.015 0.000 0.971 150 S CA -0.086 58.109 58.200 -0.008 0.000 1.005 150 S CB 0.067 63.264 63.200 -0.005 0.000 0.799 150 S HN 0.137 nan 8.310 nan 0.000 0.527 151 S N 0.330 116.016 115.700 -0.023 0.000 2.851 151 S HA 0.739 5.201 4.470 -0.013 0.000 0.313 151 S C -1.467 173.113 174.600 -0.034 0.000 1.163 151 S CA -0.707 57.474 58.200 -0.031 0.000 0.850 151 S CB 2.075 65.246 63.200 -0.049 0.000 1.245 151 S HN 0.395 nan 8.310 nan 0.000 0.558 152 E N 0.020 120.197 120.200 -0.039 0.000 2.388 152 E HA 0.483 4.825 4.350 -0.013 0.000 0.280 152 E C -1.880 174.694 176.600 -0.044 0.000 1.019 152 E CA 0.271 56.648 56.400 -0.039 0.000 0.806 152 E CB 1.604 31.287 29.700 -0.029 0.000 1.246 152 E HN 1.121 nan 8.360 nan 0.000 0.443 153 S N 3.256 118.928 115.700 -0.047 0.000 3.393 153 S HA -0.156 4.306 4.470 -0.013 0.000 0.655 153 S C -0.750 173.806 174.600 -0.074 0.000 0.634 153 S CA 0.211 58.379 58.200 -0.052 0.000 1.428 153 S CB -1.915 61.259 63.200 -0.043 0.000 0.998 153 S HN 0.809 nan 8.310 nan 0.000 0.915 154 N N 3.048 121.698 118.700 -0.084 0.000 1.545 154 N HA -0.132 4.600 4.740 -0.013 0.000 0.377 154 N C 0.644 176.071 175.510 -0.138 0.000 1.173 154 N CA 1.494 54.475 53.050 -0.115 0.000 0.786 154 N CB -0.257 38.170 38.487 -0.100 0.000 0.999 154 N HN 0.929 nan 8.380 nan 0.000 0.543 155 D N -0.651 119.625 120.400 -0.206 0.000 2.327 155 D HA 0.069 4.701 4.640 -0.013 0.000 0.205 155 D C 0.991 177.117 176.300 -0.289 0.000 0.989 155 D CA 0.047 53.911 54.000 -0.227 0.000 0.873 155 D CB 0.061 40.694 40.800 -0.279 0.000 0.955 155 D HN 0.673 nan 8.370 nan 0.000 0.515 156 C N -1.380 117.694 119.300 -0.377 0.000 3.307 156 C HA 0.711 5.163 4.460 -0.013 0.000 0.350 156 C C -1.048 173.813 174.990 -0.216 0.000 1.549 156 C CA -1.399 57.418 59.018 -0.335 0.000 1.396 156 C CB 1.400 28.754 27.740 -0.643 0.000 1.970 156 C HN 0.050 nan 8.230 nan 0.000 0.441 157 K N 1.183 121.482 120.400 -0.168 0.000 2.527 157 K HA 0.544 4.856 4.320 -0.013 0.000 0.240 157 K C -1.275 175.214 176.600 -0.184 0.000 0.989 157 K CA -0.442 55.757 56.287 -0.148 0.000 0.985 157 K CB 0.850 33.286 32.500 -0.108 0.000 1.221 157 K HN 0.722 nan 8.250 nan 0.000 0.458 158 L N 5.682 126.800 121.223 -0.176 0.000 2.315 158 L HA 0.328 4.661 4.340 -0.013 0.000 0.283 158 L C -1.035 175.720 176.870 -0.192 0.000 1.089 158 L CA -0.005 54.734 54.840 -0.168 0.000 0.833 158 L CB 0.358 42.373 42.059 -0.074 0.000 1.170 158 L HN 0.469 nan 8.230 nan 0.000 0.442 159 I N 6.470 126.837 120.570 -0.338 0.000 2.315 159 I HA 0.396 4.558 4.170 -0.013 0.000 0.291 159 I C -0.569 175.506 176.117 -0.070 0.000 1.006 159 I CA -0.045 61.072 61.300 -0.306 0.000 1.265 159 I CB 1.431 39.057 38.000 -0.623 0.000 1.387 159 I HN 0.518 nan 8.210 nan 0.000 0.475 160 L N 6.506 127.770 121.223 0.068 0.000 2.436 160 L HA 0.711 5.043 4.340 -0.013 0.000 0.268 160 L C -0.860 176.192 176.870 0.303 0.000 0.974 160 L CA 0.145 55.106 54.840 0.202 0.000 0.826 160 L CB 2.151 44.319 42.059 0.183 0.000 1.291 160 L HN 0.552 nan 8.230 nan 0.000 0.406 161 T N 6.198 120.977 114.554 0.376 0.000 2.890 161 T HA 0.581 4.924 4.350 -0.013 0.000 0.295 161 T C -0.717 174.110 174.700 0.212 0.000 0.993 161 T CA -0.317 62.012 62.100 0.382 0.000 0.979 161 T CB 0.848 69.996 68.868 0.465 0.000 0.967 161 T HN 0.439 nan 8.240 nan 0.000 0.441 162 L N 3.292 124.619 121.223 0.173 0.000 2.305 162 L HA 0.768 5.100 4.340 -0.013 0.000 0.284 162 L C -0.593 176.406 176.870 0.215 0.000 1.013 162 L CA -1.153 53.772 54.840 0.141 0.000 0.819 162 L CB 1.501 43.698 42.059 0.230 0.000 1.227 162 L HN 0.309 nan 8.230 nan 0.000 0.417 163 V N 2.986 122.947 119.914 0.078 0.000 2.540 163 V HA 0.288 4.400 4.120 -0.013 0.000 0.302 163 V C 0.039 176.096 176.094 -0.062 0.000 1.035 163 V CA -0.971 61.362 62.300 0.056 0.000 0.873 163 V CB 2.168 33.965 31.823 -0.042 0.000 0.992 163 V HN 0.642 nan 8.190 nan 0.000 0.428 164 K N 3.286 123.600 120.400 -0.144 0.000 2.338 164 K HA 0.354 4.667 4.320 -0.013 0.000 0.290 164 K C -0.037 176.466 176.600 -0.162 0.000 1.069 164 K CA 0.021 56.141 56.287 -0.279 0.000 0.941 164 K CB 0.476 32.709 32.500 -0.444 0.000 1.023 164 K HN 0.869 nan 8.250 nan 0.000 0.477 165 T N 0.166 114.644 114.554 -0.127 0.000 3.009 165 T HA 0.491 4.834 4.350 -0.013 0.000 0.346 165 T C 0.579 175.236 174.700 -0.071 0.000 1.092 165 T CA -0.343 61.710 62.100 -0.078 0.000 1.080 165 T CB 1.266 70.115 68.868 -0.032 0.000 1.037 165 T HN 0.804 nan 8.240 nan 0.000 0.487 166 G N 2.701 111.455 108.800 -0.077 0.000 2.552 166 G HA2 -0.006 3.947 3.960 -0.013 0.000 0.265 166 G HA3 -0.006 3.947 3.960 -0.013 0.000 0.265 166 G C 1.014 175.876 174.900 -0.064 0.000 1.234 166 G CA -0.081 44.981 45.100 -0.063 0.000 0.944 166 G HN 1.702 nan 8.290 nan 0.000 0.568 167 A N -0.499 122.296 122.820 -0.042 0.000 2.239 167 A HA 0.558 4.870 4.320 -0.013 0.000 0.209 167 A C 1.198 178.778 177.584 -0.006 0.000 1.171 167 A CA 1.364 53.386 52.037 -0.025 0.000 0.768 167 A CB -0.403 18.591 19.000 -0.010 0.000 0.790 167 A HN 0.776 nan 8.150 nan 0.000 0.478 168 L N -1.662 119.547 121.223 -0.023 0.000 2.304 168 L HA 0.636 4.968 4.340 -0.013 0.000 0.268 168 L C -0.686 176.116 176.870 -0.112 0.000 1.010 168 L CA -1.062 53.770 54.840 -0.014 0.000 0.813 168 L CB 1.898 43.978 42.059 0.035 0.000 1.315 168 L HN -0.128 nan 8.230 nan 0.000 0.445 169 V N -0.336 119.422 119.914 -0.260 0.000 2.588 169 V HA 0.344 4.457 4.120 -0.013 0.000 0.304 169 V C -0.341 175.459 176.094 -0.489 0.000 1.042 169 V CA -0.435 61.604 62.300 -0.435 0.000 0.877 169 V CB 2.154 33.539 31.823 -0.729 0.000 0.996 169 V HN 0.750 nan 8.190 nan 0.000 0.425 170 T N 4.768 119.114 114.554 -0.348 0.000 2.733 170 T HA 0.601 4.943 4.350 -0.013 0.000 0.294 170 T C 0.118 174.509 174.700 -0.515 0.000 0.956 170 T CA -0.123 61.684 62.100 -0.489 0.000 0.987 170 T CB 1.059 69.794 68.868 -0.221 0.000 0.920 170 T HN 0.868 nan 8.240 nan 0.000 0.470 171 A N 3.751 126.080 122.820 -0.818 0.000 2.276 171 A HA 0.749 5.061 4.320 -0.013 0.000 0.316 171 A C -0.901 176.389 177.584 -0.490 0.000 1.229 171 A CA -0.608 50.974 52.037 -0.759 0.000 0.851 171 A CB 0.272 18.302 19.000 -1.616 0.000 1.165 171 A HN 0.786 nan 8.150 nan 0.000 0.513 172 F N 3.305 123.102 119.950 -0.255 0.000 2.507 172 F HA 0.629 5.150 4.527 -0.011 0.000 0.328 172 F C -0.754 175.155 175.800 0.181 0.000 1.136 172 F CA -0.632 57.350 58.000 -0.031 0.000 0.930 172 F CB 1.719 40.743 39.000 0.039 0.000 1.166 172 F HN 0.537 nan 8.300 nan 0.000 0.436 173 V N 7.627 127.522 119.914 -0.031 0.000 3.120 173 V HA 0.762 4.874 4.120 -0.013 0.000 0.303 173 V C -2.022 174.315 176.094 0.404 0.000 1.238 173 V CA -0.455 61.980 62.300 0.227 0.000 1.008 173 V CB 2.236 34.308 31.823 0.416 0.000 1.064 173 V HN 0.856 nan 8.190 nan 0.000 0.434 174 Y N 2.806 123.207 120.300 0.168 0.000 2.818 174 Y HA 0.830 5.372 4.550 -0.014 0.000 0.341 174 Y C -1.736 174.192 175.900 0.046 0.000 1.283 174 Y CA -0.965 57.231 58.100 0.159 0.000 1.075 174 Y CB 1.336 39.825 38.460 0.049 0.000 1.370 174 Y HN 0.717 nan 8.280 nan 0.000 0.448 175 V N 2.793 122.697 119.914 -0.016 0.000 2.841 175 V HA 0.681 4.793 4.120 -0.013 0.000 0.310 175 V C -1.629 174.475 176.094 0.017 0.000 1.090 175 V CA -0.943 61.270 62.300 -0.144 0.000 0.930 175 V CB 1.889 33.573 31.823 -0.231 0.000 1.014 175 V HN 0.681 nan 8.190 nan 0.000 0.425 176 I N 6.050 126.604 120.570 -0.028 0.000 2.359 176 I HA 0.407 4.570 4.170 -0.013 0.000 0.284 176 I C 1.006 177.173 176.117 0.083 0.000 1.018 176 I CA -0.105 61.230 61.300 0.058 0.000 1.173 176 I CB 0.721 38.734 38.000 0.023 0.000 1.326 176 I HN 0.743 nan 8.210 nan 0.000 0.462 177 G N 4.455 113.378 108.800 0.204 0.000 2.432 177 G HA2 0.376 4.328 3.960 -0.013 0.000 0.239 177 G HA3 0.376 4.328 3.960 -0.013 0.000 0.239 177 G C 0.637 175.625 174.900 0.147 0.000 1.291 177 G CA -0.164 45.143 45.100 0.346 0.000 0.863 177 G HN 0.441 nan 8.290 nan 0.000 0.560 178 V N 1.213 121.188 119.914 0.103 0.000 3.159 178 V HA 0.099 4.211 4.120 -0.013 0.000 0.234 178 V C 1.492 177.605 176.094 0.033 0.000 1.313 178 V CA 0.987 63.307 62.300 0.034 0.000 1.271 178 V CB -0.050 31.763 31.823 -0.017 0.000 1.053 178 V HN 0.856 nan 8.190 nan 0.000 0.476 179 S N 0.806 116.527 115.700 0.035 0.000 2.545 179 S HA 0.192 4.654 4.470 -0.013 0.000 0.275 179 S C 0.721 175.352 174.600 0.051 0.000 1.299 179 S CA -0.034 58.181 58.200 0.026 0.000 1.048 179 S CB 0.432 63.631 63.200 -0.001 0.000 0.938 179 S HN 0.451 nan 8.310 nan 0.000 0.496 180 N N 2.875 121.590 118.700 0.024 0.000 2.132 180 N HA -0.211 4.521 4.740 -0.013 0.000 0.191 180 N C 1.505 177.022 175.510 0.013 0.000 1.015 180 N CA 1.468 54.527 53.050 0.015 0.000 0.864 180 N CB -0.327 38.164 38.487 0.007 0.000 1.006 180 N HN 0.623 nan 8.380 nan 0.000 0.430 181 N N 0.822 119.533 118.700 0.020 0.000 2.058 181 N HA -0.160 4.572 4.740 -0.013 0.000 0.191 181 N C 1.665 177.182 175.510 0.012 0.000 1.037 181 N CA 0.948 54.004 53.050 0.009 0.000 0.848 181 N CB -0.543 37.949 38.487 0.010 0.000 1.021 181 N HN 0.185 nan 8.380 nan 0.000 0.422 182 F N 2.968 122.841 119.950 -0.129 0.000 2.102 182 F HA -0.068 4.451 4.527 -0.013 0.000 0.298 182 F C 2.040 177.748 175.800 -0.153 0.000 1.105 182 F CA 1.212 59.101 58.000 -0.185 0.000 1.239 182 F CB -0.540 38.329 39.000 -0.218 0.000 0.991 182 F HN -0.019 nan 8.300 nan 0.000 0.474 183 N N -0.046 118.587 118.700 -0.111 0.000 2.272 183 N HA -0.157 4.576 4.740 -0.013 0.000 0.185 183 N C 1.563 176.972 175.510 -0.168 0.000 1.014 183 N CA 1.181 54.126 53.050 -0.175 0.000 0.870 183 N CB -0.258 38.204 38.487 -0.042 0.000 0.975 183 N HN 0.304 nan 8.380 nan 0.000 0.433 184 M N 0.408 119.933 119.600 -0.125 0.000 2.561 184 M HA 0.130 4.602 4.480 -0.013 0.000 0.238 184 M C 1.612 177.850 176.300 -0.104 0.000 1.131 184 M CA 0.113 55.368 55.300 -0.075 0.000 1.046 184 M CB -0.564 32.023 32.600 -0.021 0.000 1.532 184 M HN 0.089 nan 8.290 nan 0.000 0.497 185 L N 0.023 121.110 121.223 -0.227 0.000 2.201 185 L HA -0.139 4.193 4.340 -0.013 0.000 0.212 185 L C 2.399 179.300 176.870 0.052 0.000 1.105 185 L CA 1.500 56.192 54.840 -0.245 0.000 0.775 185 L CB -1.070 40.811 42.059 -0.296 0.000 0.913 185 L HN 0.404 nan 8.230 nan 0.000 0.440 186 T N -3.727 110.796 114.554 -0.052 0.000 2.996 186 T HA -0.146 4.196 4.350 -0.013 0.000 0.271 186 T C 1.512 176.173 174.700 -0.064 0.000 1.126 186 T CA 1.420 63.411 62.100 -0.182 0.000 1.103 186 T CB -0.688 67.950 68.868 -0.383 0.000 0.870 186 T HN 0.459 nan 8.240 nan 0.000 0.528 187 T N -1.739 112.884 114.554 0.115 0.000 3.144 187 T HA 0.227 4.569 4.350 -0.013 0.000 0.249 187 T C -0.066 174.741 174.700 0.177 0.000 1.089 187 T CA -0.510 61.663 62.100 0.122 0.000 0.989 187 T CB -0.411 68.526 68.868 0.116 0.000 0.992 187 T HN 0.487 nan 8.240 nan 0.000 0.540 188 H N 0.557 119.675 119.070 0.080 0.000 2.472 188 H HA 0.555 5.103 4.556 -0.013 0.000 0.338 188 H C 1.097 176.573 175.328 0.246 0.000 1.133 188 H CA -1.205 54.916 56.048 0.121 0.000 1.216 188 H CB 1.605 31.415 29.762 0.080 0.000 1.497 188 H HN -0.043 nan 8.280 nan 0.000 0.500 189 R N 1.438 122.077 120.500 0.231 0.000 2.189 189 R HA -0.036 4.297 4.340 -0.013 0.000 0.218 189 R C -0.404 176.089 176.300 0.320 0.000 1.074 189 R CA 0.792 57.045 56.100 0.256 0.000 0.991 189 R CB 0.242 30.620 30.300 0.129 0.000 0.883 189 R HN 0.570 nan 8.270 nan 0.000 0.457 190 N N 0.151 118.968 118.700 0.194 0.000 2.571 190 N HA 0.218 4.950 4.740 -0.013 0.000 0.286 190 N C -1.545 173.858 175.510 -0.179 0.000 1.138 190 N CA -0.526 52.544 53.050 0.032 0.000 0.859 190 N CB 0.838 39.349 38.487 0.041 0.000 1.414 190 N HN -0.100 nan 8.380 nan 0.000 0.529 191 I N 1.571 121.771 120.570 -0.617 0.000 3.239 191 I HA 0.623 4.785 4.170 -0.013 0.000 0.314 191 I C -0.654 175.090 176.117 -0.622 0.000 1.126 191 I CA -0.731 60.146 61.300 -0.705 0.000 0.973 191 I CB 1.859 39.173 38.000 -1.143 0.000 1.252 191 I HN 0.854 nan 8.210 nan 0.000 0.463 192 N N 1.224 119.699 118.700 -0.375 0.000 4.711 192 N HA 0.401 5.133 4.740 -0.013 0.000 0.175 192 N C -1.675 173.824 175.510 -0.019 0.000 1.031 192 N CA -0.715 52.174 53.050 -0.269 0.000 1.143 192 N CB 0.524 38.890 38.487 -0.202 0.000 1.585 192 N HN 0.368 nan 8.380 nan 0.000 0.817 193 F N -1.493 118.481 119.950 0.041 0.000 2.613 193 F HA 0.920 5.439 4.527 -0.014 0.000 0.314 193 F C -0.823 175.091 175.800 0.191 0.000 1.075 193 F CA -0.835 57.229 58.000 0.107 0.000 0.945 193 F CB 1.946 41.044 39.000 0.163 0.000 1.310 193 F HN 0.376 nan 8.300 nan 0.000 0.467 194 T N 1.059 115.807 114.554 0.323 0.000 2.893 194 T HA 0.771 5.113 4.350 -0.013 0.000 0.291 194 T C -1.102 173.764 174.700 0.277 0.000 1.028 194 T CA -0.677 61.557 62.100 0.222 0.000 0.995 194 T CB 1.747 70.664 68.868 0.082 0.000 1.051 194 T HN 0.956 nan 8.240 nan 0.000 0.470 195 A N 2.520 125.496 122.820 0.260 0.000 2.293 195 A HA 0.595 4.907 4.320 -0.013 0.000 0.312 195 A C -0.235 177.394 177.584 0.076 0.000 1.309 195 A CA -0.661 51.505 52.037 0.216 0.000 0.839 195 A CB 0.343 19.559 19.000 0.360 0.000 1.155 195 A HN 0.794 nan 8.150 nan 0.000 0.501 196 E N 1.672 121.892 120.200 0.033 0.000 2.167 196 E HA 0.425 4.768 4.350 -0.013 0.000 0.284 196 E C -1.356 175.114 176.600 -0.217 0.000 1.016 196 E CA -0.536 55.795 56.400 -0.115 0.000 0.817 196 E CB 1.417 31.139 29.700 0.037 0.000 1.080 196 E HN 0.427 nan 8.360 nan 0.000 0.397 197 L N 4.498 125.476 121.223 -0.407 0.000 2.319 197 L HA 0.417 4.749 4.340 -0.013 0.000 0.281 197 L C -1.052 175.472 176.870 -0.577 0.000 1.005 197 L CA -0.262 54.365 54.840 -0.355 0.000 0.828 197 L CB 0.334 42.351 42.059 -0.069 0.000 1.227 197 L HN 0.435 nan 8.230 nan 0.000 0.415 198 F N 3.290 123.108 119.950 -0.220 0.000 2.480 198 F HA 0.705 5.224 4.527 -0.013 0.000 0.329 198 F C -0.198 175.394 175.800 -0.347 0.000 1.091 198 F CA -0.600 57.352 58.000 -0.081 0.000 0.972 198 F CB 1.418 40.416 39.000 -0.004 0.000 1.150 198 F HN 0.130 nan 8.300 nan 0.000 0.467 199 F N 0.408 120.546 119.950 0.314 0.000 2.577 199 F HA 0.421 4.941 4.527 -0.012 0.000 0.318 199 F C -0.024 175.946 175.800 0.282 0.000 1.065 199 F CA -1.227 56.924 58.000 0.251 0.000 0.929 199 F CB 1.221 40.347 39.000 0.210 0.000 1.237 199 F HN 0.450 nan 8.300 nan 0.000 0.468 200 D N -0.965 119.665 120.400 0.383 0.000 2.511 200 D HA 0.142 4.774 4.640 -0.013 0.000 0.276 200 D C 1.316 177.822 176.300 0.344 0.000 1.220 200 D CA -0.385 53.782 54.000 0.278 0.000 1.077 200 D CB 0.059 40.957 40.800 0.165 0.000 1.126 200 D HN 0.382 nan 8.370 nan 0.000 0.583 201 S N -1.961 113.873 115.700 0.224 0.000 2.462 201 S HA -0.151 4.311 4.470 -0.013 0.000 0.243 201 S C 1.302 176.060 174.600 0.263 0.000 1.003 201 S CA 1.608 59.943 58.200 0.226 0.000 0.970 201 S CB -0.699 62.569 63.200 0.113 0.000 0.762 201 S HN 0.548 nan 8.310 nan 0.000 0.510 202 T N -0.361 114.324 114.554 0.219 0.000 3.001 202 T HA 0.443 4.785 4.350 -0.013 0.000 0.251 202 T C 1.123 175.907 174.700 0.139 0.000 1.040 202 T CA 0.483 62.680 62.100 0.162 0.000 0.985 202 T CB 0.507 69.445 68.868 0.117 0.000 1.011 202 T HN 0.670 nan 8.240 nan 0.000 0.509 203 G N 2.064 110.970 108.800 0.176 0.000 2.138 203 G HA2 -0.181 3.771 3.960 -0.013 0.000 0.193 203 G HA3 -0.181 3.771 3.960 -0.013 0.000 0.193 203 G C -0.345 174.717 174.900 0.269 0.000 0.998 203 G CA -0.715 44.447 45.100 0.103 0.000 0.668 203 G HN 0.490 nan 8.290 nan 0.000 0.516 204 N N 0.092 118.957 118.700 0.276 0.000 2.438 204 N HA 0.587 5.319 4.740 -0.013 0.000 0.282 204 N C 0.070 175.692 175.510 0.186 0.000 1.037 204 N CA -0.707 52.473 53.050 0.216 0.000 0.942 204 N CB 1.758 40.313 38.487 0.114 0.000 1.136 204 N HN 0.242 nan 8.380 nan 0.000 0.481 205 L N 2.301 123.555 121.223 0.053 0.000 2.540 205 L HA 0.084 4.416 4.340 -0.013 0.000 0.276 205 L C -0.836 175.963 176.870 -0.117 0.000 1.212 205 L CA 0.193 54.889 54.840 -0.240 0.000 0.893 205 L CB 0.030 41.962 42.059 -0.212 0.000 1.138 205 L HN 0.443 nan 8.230 nan 0.000 0.491 206 L N 6.120 127.263 121.223 -0.132 0.000 2.352 206 L HA 0.237 4.569 4.340 -0.013 0.000 0.272 206 L C 1.557 178.406 176.870 -0.035 0.000 1.109 206 L CA 0.355 55.176 54.840 -0.033 0.000 0.952 206 L CB -0.180 41.893 42.059 0.023 0.000 1.314 206 L HN 0.920 nan 8.230 nan 0.000 0.427 207 T N -0.254 114.276 114.554 -0.041 0.000 2.720 207 T HA -0.216 4.126 4.350 -0.013 0.000 0.268 207 T C 1.860 176.547 174.700 -0.022 0.000 1.037 207 T CA 1.176 63.255 62.100 -0.035 0.000 1.144 207 T CB -0.130 68.717 68.868 -0.034 0.000 0.864 207 T HN 0.423 nan 8.240 nan 0.000 0.444 208 R N 0.643 121.127 120.500 -0.026 0.000 2.148 208 R HA 0.149 4.481 4.340 -0.013 0.000 0.227 208 R C 2.245 178.525 176.300 -0.033 0.000 1.103 208 R CA 0.874 56.956 56.100 -0.030 0.000 0.983 208 R CB -0.408 29.871 30.300 -0.036 0.000 0.874 208 R HN 0.429 nan 8.270 nan 0.000 0.451 209 L N -0.392 120.811 121.223 -0.034 0.000 2.463 209 L HA 0.099 4.431 4.340 -0.013 0.000 0.219 209 L C 0.566 177.510 176.870 0.123 0.000 1.088 209 L CA 0.078 54.879 54.840 -0.065 0.000 0.849 209 L CB 0.333 42.248 42.059 -0.239 0.000 1.012 209 L HN -0.053 nan 8.230 nan 0.000 0.468 210 S N -1.187 114.605 115.700 0.153 0.000 2.713 210 S HA 0.237 4.699 4.470 -0.013 0.000 0.283 210 S C 1.127 175.770 174.600 0.072 0.000 1.161 210 S CA -0.612 57.694 58.200 0.176 0.000 0.999 210 S CB 1.953 65.181 63.200 0.047 0.000 1.039 210 S HN -0.001 nan 8.310 nan 0.000 0.548 211 S N 0.422 116.153 115.700 0.052 0.000 2.414 211 S HA 0.034 4.496 4.470 -0.013 0.000 0.227 211 S C 0.576 175.165 174.600 -0.019 0.000 1.022 211 S CA 0.127 58.338 58.200 0.017 0.000 0.958 211 S CB -0.245 62.974 63.200 0.032 0.000 0.797 211 S HN 0.503 nan 8.310 nan 0.000 0.493 212 L N 3.309 124.519 121.223 -0.021 0.000 2.407 212 L HA 0.240 4.572 4.340 -0.013 0.000 0.282 212 L C 0.593 177.436 176.870 -0.046 0.000 1.110 212 L CA 0.149 54.966 54.840 -0.038 0.000 0.863 212 L CB 0.211 42.250 42.059 -0.034 0.000 1.207 212 L HN -0.206 nan 8.230 nan 0.000 0.454 213 K N 2.563 122.934 120.400 -0.049 0.000 2.444 213 K HA 0.137 4.449 4.320 -0.013 0.000 0.193 213 K C 0.298 176.872 176.600 -0.044 0.000 1.024 213 K CA 0.247 56.507 56.287 -0.045 0.000 1.077 213 K CB -0.254 32.218 32.500 -0.046 0.000 0.833 213 K HN 0.677 nan 8.250 nan 0.000 0.517 214 T N 0.853 115.379 114.554 -0.047 0.000 2.991 214 T HA 0.394 4.737 4.350 -0.013 0.000 0.303 214 T C -2.933 171.743 174.700 -0.039 0.000 1.015 214 T CA -2.151 59.923 62.100 -0.043 0.000 1.007 214 T CB 1.711 70.551 68.868 -0.047 0.000 1.034 214 T HN -0.234 nan 8.240 nan 0.000 0.446 215 P HA 0.117 nan 4.420 nan 0.000 0.272 215 P C -0.527 176.767 177.300 -0.009 0.000 1.210 215 P CA -0.052 63.035 63.100 -0.021 0.000 0.789 215 P CB 0.392 32.081 31.700 -0.017 0.000 0.849 216 L N 1.387 122.617 121.223 0.011 0.000 2.365 216 L HA 0.567 4.899 4.340 -0.013 0.000 0.267 216 L C 0.645 177.515 176.870 -0.001 0.000 1.033 216 L CA -0.508 54.351 54.840 0.031 0.000 0.802 216 L CB 1.008 43.106 42.059 0.065 0.000 1.267 216 L HN 0.466 nan 8.230 nan 0.000 0.457 217 N N -1.798 116.929 118.700 0.045 0.000 3.308 217 N HA 0.274 5.006 4.740 -0.013 0.000 0.276 217 N C -1.302 174.247 175.510 0.066 0.000 1.533 217 N CA -0.686 52.343 53.050 -0.036 0.000 0.878 217 N CB 1.376 39.869 38.487 0.010 0.000 1.566 217 N HN 0.592 nan 8.380 nan 0.000 0.546 218 H N 0.632 119.727 119.070 0.042 0.000 2.597 218 H HA 0.131 4.682 4.556 -0.008 0.000 0.370 218 H C 0.204 175.531 175.328 -0.002 0.000 1.281 218 H CA -0.174 55.854 56.048 -0.033 0.000 1.422 218 H CB 0.994 30.739 29.762 -0.028 0.000 1.524 218 H HN 0.270 nan 8.280 nan 0.000 0.607 219 K N 1.056 121.399 120.400 -0.095 0.000 2.368 219 K HA 0.092 4.404 4.320 -0.013 0.000 0.282 219 K C -0.782 175.855 176.600 0.060 0.000 1.035 219 K CA -0.008 56.147 56.287 -0.221 0.000 0.973 219 K CB 0.558 32.715 32.500 -0.570 0.000 0.957 219 K HN 0.455 nan 8.250 nan 0.000 0.474 220 S N 3.441 119.274 115.700 0.221 0.000 2.571 220 S HA 0.393 4.855 4.470 -0.013 0.000 0.238 220 S C 0.208 174.919 174.600 0.185 0.000 1.153 220 S CA 0.119 58.415 58.200 0.160 0.000 1.141 220 S CB 0.254 63.543 63.200 0.148 0.000 1.133 220 S HN 1.107 nan 8.310 nan 0.000 0.464 221 G N 4.367 113.249 108.800 0.136 0.000 2.684 221 G HA2 -0.309 3.643 3.960 -0.013 0.000 0.332 221 G HA3 -0.309 3.643 3.960 -0.013 0.000 0.332 221 G C 0.400 175.484 174.900 0.305 0.000 1.306 221 G CA 0.767 45.961 45.100 0.156 0.000 1.002 221 G HN 0.687 nan 8.290 nan 0.000 0.545 222 Q N 1.915 121.873 119.800 0.263 0.000 2.322 222 Q HA 0.174 4.506 4.340 -0.013 0.000 0.203 222 Q C 0.481 176.564 176.000 0.139 0.000 0.923 222 Q CA 0.365 56.345 55.803 0.295 0.000 0.949 222 Q CB 0.065 28.886 28.738 0.138 0.000 1.039 222 Q HN 0.529 nan 8.270 nan 0.000 0.496 223 N N 0.073 118.925 118.700 0.253 0.000 2.577 223 N HA 0.423 5.155 4.740 -0.013 0.000 0.285 223 N C -0.357 175.314 175.510 0.268 0.000 1.309 223 N CA -0.654 52.450 53.050 0.090 0.000 0.798 223 N CB 1.015 39.540 38.487 0.063 0.000 1.463 223 N HN -0.010 nan 8.380 nan 0.000 0.518 224 M N 1.251 120.921 119.600 0.117 0.000 2.211 224 M HA 0.341 4.813 4.480 -0.013 0.000 0.356 224 M C 0.714 177.120 176.300 0.178 0.000 1.216 224 M CA -0.358 55.074 55.300 0.220 0.000 1.134 224 M CB 0.903 33.542 32.600 0.065 0.000 1.564 224 M HN 0.587 nan 8.290 nan 0.000 0.463 225 A N 2.196 125.136 122.820 0.200 0.000 2.346 225 A HA 0.406 4.718 4.320 -0.013 0.000 0.255 225 A C 0.070 177.701 177.584 0.078 0.000 1.113 225 A CA -0.162 51.954 52.037 0.132 0.000 0.798 225 A CB 0.214 19.302 19.000 0.146 0.000 1.073 225 A HN 0.774 nan 8.150 nan 0.000 0.502 226 T N 0.578 115.167 114.554 0.058 0.000 3.317 226 T HA 0.610 4.952 4.350 -0.013 0.000 0.361 226 T C 0.068 174.785 174.700 0.029 0.000 1.499 226 T CA 0.316 62.437 62.100 0.034 0.000 1.529 226 T CB 0.377 69.263 68.868 0.030 0.000 0.997 226 T HN 1.431 nan 8.240 nan 0.000 0.624 227 G N 0.908 109.720 108.800 0.020 0.000 2.490 227 G HA2 0.656 4.608 3.960 -0.013 0.000 0.308 227 G HA3 0.656 4.608 3.960 -0.013 0.000 0.308 227 G C -1.303 173.598 174.900 0.002 0.000 1.286 227 G CA -0.407 44.705 45.100 0.021 0.000 0.825 227 G HN 0.594 nan 8.290 nan 0.000 0.479 228 A N -0.239 122.590 122.820 0.015 0.000 2.488 228 A HA 0.553 4.865 4.320 -0.013 0.000 0.249 228 A C 0.422 177.998 177.584 -0.013 0.000 1.083 228 A CA -0.026 52.015 52.037 0.008 0.000 0.768 228 A CB -0.336 18.682 19.000 0.031 0.000 1.017 228 A HN 0.602 nan 8.150 nan 0.000 0.496 229 I N 2.445 122.970 120.570 -0.074 0.000 2.471 229 I HA 0.083 4.245 4.170 -0.013 0.000 0.286 229 I C 0.370 176.509 176.117 0.037 0.000 1.079 229 I CA 0.179 61.357 61.300 -0.204 0.000 1.398 229 I CB 0.904 38.757 38.000 -0.244 0.000 1.403 229 I HN 0.548 nan 8.210 nan 0.000 0.530 230 T N 5.924 120.664 114.554 0.310 0.000 2.723 230 T HA 0.140 4.482 4.350 -0.013 0.000 0.297 230 T C 0.281 175.174 174.700 0.321 0.000 0.925 230 T CA -0.160 62.128 62.100 0.314 0.000 1.030 230 T CB -0.299 68.753 68.868 0.305 0.000 0.905 230 T HN 0.688 nan 8.240 nan 0.000 0.502 231 N N 1.458 120.282 118.700 0.207 0.000 2.746 231 N HA -0.212 4.520 4.740 -0.013 0.000 0.250 231 N C 1.130 176.820 175.510 0.299 0.000 1.055 231 N CA 0.511 53.680 53.050 0.199 0.000 0.699 231 N CB -0.877 37.698 38.487 0.146 0.000 0.919 231 N HN 0.768 nan 8.380 nan 0.000 0.548 232 A N 0.479 123.437 122.820 0.231 0.000 1.892 232 A HA -0.251 4.061 4.320 -0.013 0.000 0.218 232 A C 2.045 179.752 177.584 0.205 0.000 1.188 232 A CA 1.677 53.849 52.037 0.225 0.000 0.631 232 A CB -0.245 18.799 19.000 0.072 0.000 0.822 232 A HN 0.442 nan 8.150 nan 0.000 0.447 233 K N -1.121 119.326 120.400 0.079 0.000 2.097 233 K HA -0.240 4.072 4.320 -0.013 0.000 0.214 233 K C 2.025 178.606 176.600 -0.032 0.000 1.052 233 K CA 1.540 57.806 56.287 -0.036 0.000 0.932 233 K CB -0.783 31.739 32.500 0.035 0.000 0.716 233 K HN 0.544 nan 8.250 nan 0.000 0.455 234 G N 0.008 108.828 108.800 0.034 0.000 2.499 234 G HA2 -0.228 3.724 3.960 -0.013 0.000 0.221 234 G HA3 -0.228 3.724 3.960 -0.013 0.000 0.221 234 G C 1.106 175.898 174.900 -0.180 0.000 1.109 234 G CA 0.730 45.776 45.100 -0.090 0.000 0.749 234 G HN 0.220 nan 8.290 nan 0.000 0.568 235 F N -0.116 119.791 119.950 -0.071 0.000 2.776 235 F HA 0.407 4.925 4.527 -0.014 0.000 0.300 235 F C 1.427 177.180 175.800 -0.078 0.000 1.116 235 F CA -0.185 57.781 58.000 -0.057 0.000 1.375 235 F CB 0.054 39.019 39.000 -0.058 0.000 1.109 235 F HN -0.059 nan 8.300 nan 0.000 0.585 236 M N 2.586 122.122 119.600 -0.106 0.000 2.243 236 M HA 0.175 4.647 4.480 -0.013 0.000 0.341 236 M C -2.320 173.925 176.300 -0.093 0.000 1.130 236 M CA -2.478 52.590 55.300 -0.385 0.000 1.162 236 M CB -0.276 31.641 32.600 -1.137 0.000 1.497 236 M HN -0.216 nan 8.290 nan 0.000 0.456 237 P HA 0.027 nan 4.420 nan 0.000 0.275 237 P C -0.111 177.326 177.300 0.227 0.000 1.276 237 P CA -0.074 62.874 63.100 -0.254 0.000 0.782 237 P CB 0.176 31.438 31.700 -0.730 0.000 0.851 238 S N 3.388 119.285 115.700 0.329 0.000 2.810 238 S HA -0.073 4.389 4.470 -0.013 0.000 0.329 238 S C 1.619 176.355 174.600 0.227 0.000 1.231 238 S CA 0.645 59.005 58.200 0.268 0.000 1.042 238 S CB -0.316 62.972 63.200 0.147 0.000 0.756 238 S HN 0.600 nan 8.310 nan 0.000 0.504 239 T N 2.265 116.944 114.554 0.207 0.000 3.023 239 T HA -0.039 4.303 4.350 -0.013 0.000 0.266 239 T C 1.751 176.473 174.700 0.037 0.000 1.093 239 T CA 1.252 63.429 62.100 0.128 0.000 1.129 239 T CB -0.645 68.307 68.868 0.140 0.000 0.899 239 T HN 0.650 nan 8.240 nan 0.000 0.491 240 T N 2.036 116.596 114.554 0.011 0.000 2.812 240 T HA 0.183 4.525 4.350 -0.013 0.000 0.264 240 T C 2.432 177.045 174.700 -0.144 0.000 1.042 240 T CA 1.144 63.219 62.100 -0.041 0.000 1.140 240 T CB -0.559 68.294 68.868 -0.024 0.000 0.870 240 T HN 0.580 nan 8.240 nan 0.000 0.445 241 A N 0.277 122.926 122.820 -0.286 0.000 1.935 241 A HA 0.186 4.498 4.320 -0.013 0.000 0.214 241 A C 0.209 177.285 177.584 -0.846 0.000 1.178 241 A CA 0.517 52.179 52.037 -0.624 0.000 0.640 241 A CB -0.207 18.240 19.000 -0.922 0.000 0.825 241 A HN 0.597 nan 8.150 nan 0.000 0.447 242 Y N 0.326 120.592 120.300 -0.057 0.000 2.526 242 Y HA 0.414 4.956 4.550 -0.014 0.000 0.328 242 Y C -2.629 173.157 175.900 -0.191 0.000 0.995 242 Y CA -2.861 55.151 58.100 -0.146 0.000 1.304 242 Y CB 1.387 39.728 38.460 -0.198 0.000 1.096 242 Y HN 0.140 nan 8.280 nan 0.000 0.499 243 P HA 0.329 nan 4.420 nan 0.000 0.284 243 P C -0.985 176.194 177.300 -0.201 0.000 1.292 243 P CA -0.430 62.625 63.100 -0.076 0.000 0.800 243 P CB 1.614 33.306 31.700 -0.014 0.000 1.188 244 F N -0.537 119.404 119.950 -0.015 0.000 2.450 244 F HA 0.294 4.813 4.527 -0.014 0.000 0.332 244 F C 1.252 177.047 175.800 -0.009 0.000 1.093 244 F CA -0.190 57.801 58.000 -0.015 0.000 1.003 244 F CB 0.493 39.479 39.000 -0.024 0.000 1.151 244 F HN 0.319 nan 8.300 nan 0.000 0.474 245 N N 1.512 120.323 118.700 0.184 0.000 2.708 245 N HA -0.250 4.482 4.740 -0.013 0.000 0.251 245 N C -0.953 174.599 175.510 0.069 0.000 1.017 245 N CA 0.880 53.996 53.050 0.110 0.000 0.742 245 N CB -0.979 37.574 38.487 0.109 0.000 0.943 245 N HN 0.534 nan 8.380 nan 0.000 0.539 246 D N 0.220 120.649 120.400 0.048 0.000 2.462 246 D HA 0.263 4.895 4.640 -0.013 0.000 0.249 246 D C 0.746 177.063 176.300 0.029 0.000 1.117 246 D CA -0.571 53.449 54.000 0.034 0.000 0.900 246 D CB 0.261 41.075 40.800 0.024 0.000 1.039 246 D HN -0.055 nan 8.370 nan 0.000 0.516 247 N N 0.535 119.256 118.700 0.035 0.000 2.443 247 N HA -0.149 4.583 4.740 -0.013 0.000 0.184 247 N C 1.710 177.244 175.510 0.039 0.000 1.037 247 N CA 0.847 53.921 53.050 0.040 0.000 0.896 247 N CB 0.127 38.638 38.487 0.039 0.000 0.959 247 N HN 0.401 nan 8.380 nan 0.000 0.442 248 S N -0.504 115.215 115.700 0.031 0.000 2.496 248 S HA 0.101 4.564 4.470 -0.013 0.000 0.224 248 S C 1.396 176.014 174.600 0.030 0.000 0.996 248 S CA 0.269 58.486 58.200 0.028 0.000 0.927 248 S CB 0.180 63.393 63.200 0.021 0.000 0.774 248 S HN 0.221 nan 8.310 nan 0.000 0.524 249 R N 0.431 120.948 120.500 0.028 0.000 2.535 249 R HA 0.303 4.635 4.340 -0.013 0.000 0.323 249 R C 1.671 177.991 176.300 0.034 0.000 0.979 249 R CA 0.287 56.402 56.100 0.025 0.000 1.120 249 R CB 0.066 30.368 30.300 0.004 0.000 1.306 249 R HN 0.626 nan 8.270 nan 0.000 0.540 250 E N 2.666 122.895 120.200 0.049 0.000 2.086 250 E HA -0.288 4.054 4.350 -0.013 0.000 0.205 250 E C 1.024 177.711 176.600 0.146 0.000 1.027 250 E CA 1.743 58.185 56.400 0.070 0.000 0.830 250 E CB 0.105 29.877 29.700 0.120 0.000 0.751 250 E HN 0.174 nan 8.360 nan 0.000 0.456 251 K N 0.151 120.672 120.400 0.201 0.000 2.173 251 K HA -0.216 4.096 4.320 -0.013 0.000 0.207 251 K C 1.956 178.721 176.600 0.275 0.000 1.046 251 K CA 1.864 58.324 56.287 0.288 0.000 0.929 251 K CB -0.183 32.418 32.500 0.168 0.000 0.720 251 K HN 0.375 nan 8.250 nan 0.000 0.453 252 E N 0.353 120.639 120.200 0.143 0.000 2.516 252 E HA -0.091 4.251 4.350 -0.013 0.000 0.199 252 E C 0.626 177.301 176.600 0.124 0.000 1.069 252 E CA 0.472 56.948 56.400 0.127 0.000 0.876 252 E CB -0.082 29.657 29.700 0.065 0.000 0.843 252 E HN 0.368 nan 8.360 nan 0.000 0.530 253 N N -0.452 118.200 118.700 -0.080 0.000 2.322 253 N HA 0.044 4.776 4.740 -0.013 0.000 0.194 253 N C -0.933 174.203 175.510 -0.623 0.000 1.126 253 N CA 0.153 52.995 53.050 -0.346 0.000 0.845 253 N CB 0.347 38.482 38.487 -0.586 0.000 0.976 253 N HN 0.103 nan 8.380 nan 0.000 0.475 254 Y N 0.120 120.397 120.300 -0.040 0.000 2.468 254 Y HA 0.533 5.076 4.550 -0.013 0.000 0.342 254 Y C -0.147 175.658 175.900 -0.158 0.000 1.021 254 Y CA -1.165 56.829 58.100 -0.177 0.000 1.079 254 Y CB 1.547 39.946 38.460 -0.101 0.000 1.226 254 Y HN -0.198 nan 8.280 nan 0.000 0.460 255 I N 2.980 123.405 120.570 -0.242 0.000 2.582 255 I HA 0.356 4.518 4.170 -0.013 0.000 0.292 255 I C -1.178 174.724 176.117 -0.357 0.000 1.066 255 I CA -1.566 59.647 61.300 -0.146 0.000 1.053 255 I CB 1.443 39.299 38.000 -0.240 0.000 1.241 255 I HN 0.587 nan 8.210 nan 0.000 0.421 256 Y N 2.763 123.080 120.300 0.029 0.000 2.605 256 Y HA 0.877 5.419 4.550 -0.013 0.000 0.343 256 Y C 0.716 176.680 175.900 0.106 0.000 1.036 256 Y CA -0.684 57.404 58.100 -0.021 0.000 1.065 256 Y CB 2.474 40.907 38.460 -0.046 0.000 1.288 256 Y HN 0.775 nan 8.280 nan 0.000 0.481 257 G N -0.465 108.420 108.800 0.141 0.000 2.348 257 G HA2 0.493 4.445 3.960 -0.013 0.000 0.296 257 G HA3 0.493 4.445 3.960 -0.013 0.000 0.296 257 G C -1.706 173.136 174.900 -0.097 0.000 1.258 257 G CA -0.860 44.363 45.100 0.205 0.000 0.868 257 G HN 0.450 nan 8.290 nan 0.000 0.488 258 T N -0.122 114.450 114.554 0.030 0.000 2.881 258 T HA 0.595 4.937 4.350 -0.013 0.000 0.290 258 T C -0.013 174.644 174.700 -0.073 0.000 1.000 258 T CA 0.010 62.018 62.100 -0.153 0.000 0.978 258 T CB 0.745 69.496 68.868 -0.195 0.000 0.997 258 T HN 1.432 nan 8.240 nan 0.000 0.443 259 C N 1.760 120.966 119.300 -0.156 0.000 2.668 259 C HA 0.925 5.377 4.460 -0.013 0.000 0.355 259 C C -1.455 173.419 174.990 -0.195 0.000 1.277 259 C CA -1.053 57.980 59.018 0.026 0.000 1.787 259 C CB 0.190 28.108 27.740 0.297 0.000 2.233 259 C HN 0.826 nan 8.230 nan 0.000 0.495 260 Y N -0.309 120.113 120.300 0.203 0.000 2.391 260 Y HA 0.485 5.027 4.550 -0.014 0.000 0.341 260 Y C -0.578 175.447 175.900 0.208 0.000 0.965 260 Y CA -0.520 57.683 58.100 0.172 0.000 1.067 260 Y CB 1.404 39.928 38.460 0.107 0.000 1.199 260 Y HN 0.812 nan 8.280 nan 0.000 0.450 261 Y N 3.261 123.708 120.300 0.244 0.000 2.504 261 Y HA 0.325 4.867 4.550 -0.013 0.000 0.339 261 Y C 0.260 176.226 175.900 0.110 0.000 0.974 261 Y CA -0.982 57.202 58.100 0.139 0.000 1.232 261 Y CB 0.910 39.393 38.460 0.037 0.000 1.108 261 Y HN 0.609 nan 8.280 nan 0.000 0.509 262 T N 5.713 120.039 114.554 -0.380 0.000 2.775 262 T HA 0.559 4.901 4.350 -0.013 0.000 0.287 262 T C 0.523 174.850 174.700 -0.622 0.000 0.909 262 T CA -0.276 61.622 62.100 -0.336 0.000 1.081 262 T CB -0.761 68.007 68.868 -0.165 0.000 0.891 262 T HN 0.869 nan 8.240 nan 0.000 0.544 263 A N 4.246 126.761 122.820 -0.509 0.000 2.366 263 A HA 0.418 4.730 4.320 -0.013 0.000 0.250 263 A C 1.942 179.405 177.584 -0.201 0.000 1.099 263 A CA 0.184 51.992 52.037 -0.381 0.000 0.794 263 A CB -0.317 18.621 19.000 -0.104 0.000 1.056 263 A HN 0.953 nan 8.150 nan 0.000 0.499 264 S N 0.044 115.672 115.700 -0.120 0.000 2.359 264 S HA -0.208 4.254 4.470 -0.013 0.000 0.222 264 S C 1.333 175.901 174.600 -0.054 0.000 1.038 264 S CA 2.102 60.259 58.200 -0.072 0.000 1.051 264 S CB -0.726 62.452 63.200 -0.038 0.000 0.944 264 S HN 0.890 nan 8.310 nan 0.000 0.433 265 D N 0.142 120.519 120.400 -0.038 0.000 2.368 265 D HA -0.013 4.619 4.640 -0.013 0.000 0.250 265 D C 0.739 177.022 176.300 -0.028 0.000 1.142 265 D CA 0.197 54.182 54.000 -0.025 0.000 0.925 265 D CB -0.742 40.052 40.800 -0.011 0.000 0.896 265 D HN 0.515 nan 8.370 nan 0.000 0.525 266 R N -1.819 118.652 120.500 -0.048 0.000 3.994 266 R HA -0.153 4.179 4.340 -0.013 0.000 0.403 266 R C -0.225 176.052 176.300 -0.038 0.000 1.126 266 R CA 1.320 57.389 56.100 -0.051 0.000 1.143 266 R CB -2.736 27.541 30.300 -0.038 0.000 1.695 266 R HN 0.487 nan 8.270 nan 0.000 0.555 267 T N -1.019 113.525 114.554 -0.017 0.000 2.868 267 T HA 0.574 4.916 4.350 -0.013 0.000 0.292 267 T C 0.471 175.193 174.700 0.038 0.000 1.028 267 T CA -0.235 61.875 62.100 0.017 0.000 1.059 267 T CB 1.778 70.677 68.868 0.053 0.000 0.991 267 T HN 0.304 nan 8.240 nan 0.000 0.531 268 A N 1.930 124.788 122.820 0.063 0.000 2.279 268 A HA 0.543 4.855 4.320 -0.013 0.000 0.306 268 A C -0.660 177.088 177.584 0.273 0.000 1.300 268 A CA -0.670 51.442 52.037 0.125 0.000 0.925 268 A CB -0.503 18.498 19.000 0.003 0.000 1.152 268 A HN 0.794 nan 8.150 nan 0.000 0.544 269 F N 6.878 126.924 119.950 0.160 0.000 2.371 269 F HA 0.444 4.963 4.527 -0.013 0.000 0.363 269 F C -1.966 173.918 175.800 0.140 0.000 1.122 269 F CA -2.452 55.627 58.000 0.130 0.000 1.129 269 F CB 1.409 40.485 39.000 0.125 0.000 1.173 269 F HN 0.384 nan 8.300 nan 0.000 0.489 270 P HA 0.199 nan 4.420 nan 0.000 0.276 270 P C -0.757 176.331 177.300 -0.354 0.000 1.230 270 P CA 0.160 63.033 63.100 -0.378 0.000 0.776 270 P CB 1.586 33.090 31.700 -0.326 0.000 0.888 271 I N 2.628 123.095 120.570 -0.173 0.000 2.465 271 I HA 0.249 4.412 4.170 -0.013 0.000 0.291 271 I C -0.016 176.084 176.117 -0.029 0.000 1.014 271 I CA -0.854 60.497 61.300 0.085 0.000 1.093 271 I CB 1.898 40.105 38.000 0.345 0.000 1.267 271 I HN 0.134 nan 8.210 nan 0.000 0.431 272 D N 6.957 127.350 120.400 -0.013 0.000 2.304 272 D HA 0.475 5.107 4.640 -0.013 0.000 0.250 272 D C -0.271 175.883 176.300 -0.244 0.000 1.107 272 D CA 0.249 54.177 54.000 -0.119 0.000 0.885 272 D CB 1.656 42.412 40.800 -0.073 0.000 1.192 272 D HN 0.249 nan 8.370 nan 0.000 0.436 273 I N 1.275 121.604 120.570 -0.402 0.000 2.436 273 I HA 0.201 4.364 4.170 -0.013 0.000 0.289 273 I C -0.283 175.516 176.117 -0.530 0.000 1.010 273 I CA -0.560 60.323 61.300 -0.696 0.000 1.098 273 I CB 1.647 38.890 38.000 -1.261 0.000 1.266 273 I HN 0.077 nan 8.210 nan 0.000 0.434 274 S N 4.942 120.319 115.700 -0.539 0.000 2.503 274 S HA 0.718 5.180 4.470 -0.013 0.000 0.301 274 S C -0.548 173.696 174.600 -0.593 0.000 1.087 274 S CA -0.674 57.192 58.200 -0.557 0.000 1.042 274 S CB 2.533 65.500 63.200 -0.389 0.000 1.043 274 S HN 0.302 nan 8.310 nan 0.000 0.489 275 V N 3.464 123.005 119.914 -0.621 0.000 2.577 275 V HA 0.476 4.588 4.120 -0.013 0.000 0.303 275 V C -0.655 175.186 176.094 -0.422 0.000 1.042 275 V CA -0.492 61.482 62.300 -0.544 0.000 0.872 275 V CB 1.802 33.180 31.823 -0.742 0.000 0.998 275 V HN 0.928 nan 8.190 nan 0.000 0.423 276 M N 5.917 125.308 119.600 -0.348 0.000 2.114 276 M HA 0.575 5.047 4.480 -0.013 0.000 0.332 276 M C -1.538 174.523 176.300 -0.399 0.000 1.014 276 M CA -0.592 54.482 55.300 -0.377 0.000 0.956 276 M CB 1.121 33.570 32.600 -0.251 0.000 1.551 276 M HN 0.540 nan 8.290 nan 0.000 0.427 277 L N 6.122 127.052 121.223 -0.487 0.000 2.265 277 L HA 0.281 4.614 4.340 -0.013 0.000 0.288 277 L C 0.686 177.300 176.870 -0.428 0.000 1.058 277 L CA -0.461 54.084 54.840 -0.492 0.000 0.809 277 L CB 0.648 42.241 42.059 -0.777 0.000 1.179 277 L HN 0.852 nan 8.230 nan 0.000 0.429 278 N N 3.308 121.790 118.700 -0.362 0.000 2.974 278 N HA -0.311 4.421 4.740 -0.013 0.000 0.298 278 N C 0.784 175.707 175.510 -0.978 0.000 1.048 278 N CA 0.506 53.253 53.050 -0.505 0.000 0.849 278 N CB -0.164 38.100 38.487 -0.371 0.000 0.952 278 N HN 0.759 nan 8.380 nan 0.000 0.615 279 R N 0.765 120.936 120.500 -0.549 0.000 2.123 279 R HA 0.113 4.445 4.340 -0.013 0.000 0.209 279 R C -0.030 176.201 176.300 -0.116 0.000 1.078 279 R CA 0.322 56.164 56.100 -0.430 0.000 1.028 279 R CB 0.370 30.500 30.300 -0.285 0.000 0.939 279 R HN 0.222 nan 8.270 nan 0.000 0.463 280 R N 0.793 121.341 120.500 0.080 0.000 2.437 280 R HA 0.439 4.771 4.340 -0.013 0.000 0.310 280 R C -1.064 175.513 176.300 0.462 0.000 0.955 280 R CA -0.589 55.678 56.100 0.277 0.000 0.851 280 R CB 1.735 32.133 30.300 0.163 0.000 1.161 280 R HN 0.262 nan 8.270 nan 0.000 0.446 281 A N 3.217 126.303 122.820 0.443 0.000 2.304 281 A HA 0.371 4.683 4.320 -0.013 0.000 0.301 281 A C 0.921 178.580 177.584 0.124 0.000 1.132 281 A CA -0.423 51.772 52.037 0.262 0.000 0.819 281 A CB 0.464 19.359 19.000 -0.175 0.000 1.094 281 A HN 0.619 nan 8.150 nan 0.000 0.492 282 I N 0.610 121.204 120.570 0.040 0.000 3.427 282 I HA 0.065 4.227 4.170 -0.013 0.000 0.288 282 I C 0.405 176.445 176.117 -0.128 0.000 1.249 282 I CA 1.061 62.294 61.300 -0.112 0.000 1.421 282 I CB -1.286 36.453 38.000 -0.435 0.000 1.086 282 I HN 0.956 nan 8.210 nan 0.000 0.448 283 N N -1.143 117.490 118.700 -0.111 0.000 3.386 283 N HA -0.062 4.670 4.740 -0.013 0.000 0.305 283 N C -0.200 175.253 175.510 -0.095 0.000 1.380 283 N CA -0.062 52.929 53.050 -0.098 0.000 0.832 283 N CB -0.195 38.228 38.487 -0.106 0.000 1.714 283 N HN -0.194 nan 8.380 nan 0.000 0.419 284 D N -1.240 119.112 120.400 -0.080 0.000 2.378 284 D HA -0.006 4.626 4.640 -0.013 0.000 0.227 284 D C 0.388 176.650 176.300 -0.064 0.000 1.012 284 D CA 0.906 54.861 54.000 -0.075 0.000 0.905 284 D CB 0.060 40.825 40.800 -0.057 0.000 0.895 284 D HN 0.515 nan 8.370 nan 0.000 0.532 285 E N 0.153 120.320 120.200 -0.056 0.000 2.244 285 E HA -0.006 4.336 4.350 -0.013 0.000 0.196 285 E C 0.582 177.189 176.600 0.013 0.000 0.939 285 E CA 0.614 57.001 56.400 -0.022 0.000 0.884 285 E CB -0.095 29.592 29.700 -0.021 0.000 0.850 285 E HN 0.411 nan 8.360 nan 0.000 0.481 286 T N 0.327 114.884 114.554 0.006 0.000 2.825 286 T HA 0.174 4.516 4.350 -0.013 0.000 0.270 286 T C 0.906 175.637 174.700 0.051 0.000 0.919 286 T CA -0.045 62.127 62.100 0.119 0.000 1.159 286 T CB 0.542 69.514 68.868 0.174 0.000 0.889 286 T HN -0.252 nan 8.240 nan 0.000 0.565 287 S N 2.603 118.367 115.700 0.106 0.000 2.478 287 S HA 0.217 4.679 4.470 -0.013 0.000 0.222 287 S C -0.380 174.090 174.600 -0.217 0.000 1.008 287 S CA 0.117 58.245 58.200 -0.121 0.000 0.928 287 S CB -0.185 62.990 63.200 -0.041 0.000 0.781 287 S HN 0.832 nan 8.310 nan 0.000 0.518 288 Y N -0.951 119.577 120.300 0.381 0.000 2.597 288 Y HA 0.557 5.100 4.550 -0.012 0.000 0.340 288 Y C -0.554 175.618 175.900 0.453 0.000 1.097 288 Y CA -1.461 56.890 58.100 0.420 0.000 1.037 288 Y CB 1.272 39.853 38.460 0.203 0.000 1.305 288 Y HN -0.083 nan 8.280 nan 0.000 0.463 289 C N 2.267 121.813 119.300 0.411 0.000 2.880 289 C HA 0.731 5.183 4.460 -0.013 0.000 0.320 289 C C -0.874 174.105 174.990 -0.017 0.000 1.176 289 C CA -1.047 58.067 59.018 0.160 0.000 1.390 289 C CB 1.099 28.891 27.740 0.088 0.000 1.846 289 C HN 0.668 nan 8.230 nan 0.000 0.478 290 I N 2.304 122.838 120.570 -0.059 0.000 2.497 290 I HA 0.418 4.581 4.170 -0.013 0.000 0.284 290 I C -0.538 175.492 176.117 -0.146 0.000 1.060 290 I CA -0.346 60.910 61.300 -0.074 0.000 1.071 290 I CB 1.255 39.319 38.000 0.106 0.000 1.216 290 I HN 0.631 nan 8.210 nan 0.000 0.442 291 R N 7.032 127.416 120.500 -0.195 0.000 2.320 291 R HA 0.583 4.915 4.340 -0.013 0.000 0.319 291 R C -0.818 175.352 176.300 -0.215 0.000 0.969 291 R CA -0.751 55.238 56.100 -0.185 0.000 0.857 291 R CB 1.685 31.881 30.300 -0.173 0.000 1.160 291 R HN 0.415 nan 8.270 nan 0.000 0.491 292 I N 1.613 122.066 120.570 -0.195 0.000 2.428 292 I HA 0.315 4.477 4.170 -0.013 0.000 0.296 292 I C 0.542 176.387 176.117 -0.452 0.000 0.985 292 I CA -0.361 60.689 61.300 -0.416 0.000 1.260 292 I CB 1.563 39.276 38.000 -0.479 0.000 1.389 292 I HN 0.440 nan 8.210 nan 0.000 0.484 293 T N 5.847 120.019 114.554 -0.638 0.000 3.031 293 T HA 0.351 4.693 4.350 -0.013 0.000 0.305 293 T C -1.121 173.216 174.700 -0.605 0.000 0.985 293 T CA -0.439 61.388 62.100 -0.454 0.000 1.008 293 T CB 0.558 69.273 68.868 -0.255 0.000 1.005 293 T HN 0.451 nan 8.240 nan 0.000 0.444 294 W N 3.795 124.755 121.300 -0.567 0.000 2.313 294 W HA 0.599 5.250 4.660 -0.014 0.000 0.328 294 W C 0.423 176.599 176.519 -0.571 0.000 1.197 294 W CA -0.589 56.395 57.345 -0.601 0.000 1.235 294 W CB 1.592 30.546 29.460 -0.843 0.000 1.158 294 W HN 0.884 nan 8.180 nan 0.000 0.578 295 S N 1.666 117.315 115.700 -0.084 0.000 2.567 295 S HA 0.706 5.168 4.470 -0.013 0.000 0.270 295 S C -1.659 173.027 174.600 0.144 0.000 1.152 295 S CA -0.992 57.138 58.200 -0.116 0.000 0.835 295 S CB 2.008 65.118 63.200 -0.150 0.000 1.115 295 S HN 0.559 nan 8.310 nan 0.000 0.459 296 W N 0.612 121.932 121.300 0.034 0.000 3.571 296 W HA 0.789 5.441 4.660 -0.014 0.000 0.294 296 W C -1.935 174.635 176.519 0.084 0.000 1.257 296 W CA -0.723 56.659 57.345 0.062 0.000 1.206 296 W CB 0.692 30.271 29.460 0.198 0.000 1.325 296 W HN 0.923 nan 8.180 nan 0.000 0.546 297 N N 2.095 121.004 118.700 0.348 0.000 2.793 297 N HA 0.439 5.171 4.740 -0.013 0.000 0.251 297 N C -1.059 174.578 175.510 0.212 0.000 1.308 297 N CA 0.143 53.337 53.050 0.241 0.000 0.781 297 N CB 1.063 39.606 38.487 0.094 0.000 1.439 297 N HN 0.690 nan 8.380 nan 0.000 0.562 298 T N -1.791 112.930 114.554 0.279 0.000 2.768 298 T HA 0.589 4.931 4.350 -0.013 0.000 0.268 298 T C 1.307 176.101 174.700 0.156 0.000 0.969 298 T CA -0.255 61.957 62.100 0.187 0.000 1.008 298 T CB 0.724 69.713 68.868 0.202 0.000 1.371 298 T HN 0.158 nan 8.240 nan 0.000 0.587 299 G N -0.455 108.417 108.800 0.120 0.000 2.430 299 G HA2 0.163 4.115 3.960 -0.013 0.000 0.216 299 G HA3 0.163 4.115 3.960 -0.013 0.000 0.216 299 G C 0.012 174.970 174.900 0.097 0.000 1.146 299 G CA 0.339 45.493 45.100 0.091 0.000 0.793 299 G HN 0.737 nan 8.290 nan 0.000 0.537 300 D N -0.438 120.038 120.400 0.125 0.000 2.575 300 D HA 0.532 5.164 4.640 -0.013 0.000 0.236 300 D C -0.306 176.062 176.300 0.113 0.000 1.075 300 D CA -0.395 53.665 54.000 0.099 0.000 0.860 300 D CB 2.164 43.009 40.800 0.074 0.000 1.475 300 D HN 0.144 nan 8.370 nan 0.000 0.474 301 A N 1.990 124.835 122.820 0.041 0.000 2.407 301 A HA 0.339 4.651 4.320 -0.013 0.000 0.248 301 A C -1.408 176.008 177.584 -0.281 0.000 1.082 301 A CA -0.840 51.171 52.037 -0.043 0.000 0.785 301 A CB 0.113 19.112 19.000 -0.001 0.000 1.020 301 A HN 0.376 nan 8.150 nan 0.000 0.489 302 P HA 0.014 nan 4.420 nan 0.000 0.239 302 P C -0.071 177.007 177.300 -0.370 0.000 1.184 302 P CA 1.092 63.582 63.100 -1.017 0.000 0.760 302 P CB 0.314 30.706 31.700 -2.180 0.000 0.884 303 E N -1.005 119.052 120.200 -0.239 0.000 2.449 303 E HA 0.443 4.785 4.350 -0.013 0.000 0.278 303 E C -1.006 175.560 176.600 -0.057 0.000 1.059 303 E CA -0.772 55.572 56.400 -0.094 0.000 0.854 303 E CB 2.485 32.153 29.700 -0.053 0.000 1.465 303 E HN -0.206 nan 8.360 nan 0.000 0.462 304 V N -1.242 118.655 119.914 -0.028 0.000 2.971 304 V HA 0.259 4.371 4.120 -0.013 0.000 0.309 304 V C 1.335 177.424 176.094 -0.008 0.000 1.130 304 V CA -0.592 61.697 62.300 -0.018 0.000 0.964 304 V CB 1.467 33.281 31.823 -0.016 0.000 1.029 304 V HN 0.789 nan 8.190 nan 0.000 0.427 305 Q N 2.074 121.871 119.800 -0.005 0.000 2.094 305 Q HA -0.375 3.958 4.340 -0.013 0.000 0.217 305 Q C 1.649 177.649 176.000 -0.000 0.000 1.046 305 Q CA 3.409 59.212 55.803 0.000 0.000 0.911 305 Q CB -1.645 27.092 28.738 -0.001 0.000 1.038 305 Q HN 1.268 nan 8.270 nan 0.000 0.422 306 T N -2.163 112.390 114.554 -0.002 0.000 3.007 306 T HA -0.032 4.310 4.350 -0.013 0.000 0.270 306 T C 1.878 176.577 174.700 -0.003 0.000 1.107 306 T CA 1.135 63.234 62.100 -0.002 0.000 1.118 306 T CB -0.245 68.621 68.868 -0.003 0.000 0.889 306 T HN 0.562 nan 8.240 nan 0.000 0.506 307 S N 0.817 116.515 115.700 -0.004 0.000 2.497 307 S HA 0.607 5.069 4.470 -0.013 0.000 0.221 307 S C 1.262 175.863 174.600 0.002 0.000 1.037 307 S CA -0.050 58.148 58.200 -0.004 0.000 0.920 307 S CB -0.420 62.775 63.200 -0.007 0.000 0.800 307 S HN 0.780 nan 8.310 nan 0.000 0.505 308 A N 1.993 124.816 122.820 0.005 0.000 2.577 308 A HA 0.471 4.783 4.320 -0.013 0.000 0.233 308 A C 1.135 178.726 177.584 0.012 0.000 1.076 308 A CA 0.732 52.777 52.037 0.013 0.000 0.767 308 A CB -0.132 18.871 19.000 0.005 0.000 1.017 308 A HN 0.820 nan 8.150 nan 0.000 0.511 309 T N -2.219 112.347 114.554 0.020 0.000 3.313 309 T HA 0.346 4.688 4.350 -0.013 0.000 0.100 309 T C 0.302 175.012 174.700 0.017 0.000 0.720 309 T CA 0.548 62.657 62.100 0.015 0.000 0.639 309 T CB 0.056 68.930 68.868 0.011 0.000 1.286 309 T HN 0.706 nan 8.240 nan 0.000 0.246 310 T N 2.343 116.917 114.554 0.034 0.000 2.912 310 T HA 0.736 5.078 4.350 -0.013 0.000 0.288 310 T C -1.469 173.276 174.700 0.075 0.000 1.030 310 T CA -0.521 61.600 62.100 0.036 0.000 1.020 310 T CB 1.824 70.718 68.868 0.044 0.000 1.056 310 T HN 0.526 nan 8.240 nan 0.000 0.480 311 L N 3.950 125.169 121.223 -0.008 0.000 2.255 311 L HA 0.686 5.018 4.340 -0.013 0.000 0.289 311 L C -1.213 175.704 176.870 0.077 0.000 1.046 311 L CA -0.207 54.610 54.840 -0.039 0.000 0.816 311 L CB 0.272 42.028 42.059 -0.505 0.000 1.197 311 L HN 0.409 nan 8.230 nan 0.000 0.427 312 V N 3.730 123.784 119.914 0.234 0.000 2.638 312 V HA 0.617 4.729 4.120 -0.013 0.000 0.306 312 V C 0.054 176.306 176.094 0.265 0.000 1.052 312 V CA -0.369 62.058 62.300 0.212 0.000 0.885 312 V CB 2.314 34.230 31.823 0.155 0.000 0.999 312 V HN 0.852 nan 8.190 nan 0.000 0.424 313 T N 0.699 115.398 114.554 0.241 0.000 2.925 313 T HA 0.656 4.998 4.350 -0.013 0.000 0.285 313 T C 0.116 174.961 174.700 0.241 0.000 1.021 313 T CA -0.541 61.715 62.100 0.258 0.000 1.042 313 T CB 1.636 70.617 68.868 0.188 0.000 1.037 313 T HN 0.788 nan 8.240 nan 0.000 0.481 314 S N 1.358 117.193 115.700 0.225 0.000 2.601 314 S HA 0.463 4.925 4.470 -0.013 0.000 0.271 314 S C -2.779 171.875 174.600 0.090 0.000 1.305 314 S CA -1.362 56.903 58.200 0.107 0.000 1.022 314 S CB -0.182 63.134 63.200 0.194 0.000 0.940 314 S HN 0.586 nan 8.310 nan 0.000 0.525 315 P HA 0.103 nan 4.420 nan 0.000 0.260 315 P C -1.072 176.256 177.300 0.047 0.000 1.172 315 P CA 0.255 63.160 63.100 -0.326 0.000 0.760 315 P CB -0.051 31.345 31.700 -0.506 0.000 0.773 316 F N 3.986 123.923 119.950 -0.021 0.000 2.427 316 F HA 0.393 4.913 4.527 -0.012 0.000 0.348 316 F C -0.498 175.374 175.800 0.121 0.000 1.125 316 F CA -0.291 57.786 58.000 0.128 0.000 0.989 316 F CB 0.913 40.046 39.000 0.222 0.000 1.165 316 F HN 0.059 nan 8.300 nan 0.000 0.442 317 T N 8.152 122.446 114.554 -0.433 0.000 2.758 317 T HA 0.544 4.886 4.350 -0.013 0.000 0.285 317 T C -0.747 173.560 174.700 -0.655 0.000 0.981 317 T CA -0.188 61.660 62.100 -0.420 0.000 0.965 317 T CB 0.320 69.116 68.868 -0.120 0.000 0.927 317 T HN 0.458 nan 8.240 nan 0.000 0.448 318 F N 0.858 120.380 119.950 -0.714 0.000 2.664 318 F HA 0.869 5.390 4.527 -0.011 0.000 0.329 318 F C -1.569 173.850 175.800 -0.635 0.000 1.090 318 F CA -1.792 55.883 58.000 -0.542 0.000 0.978 318 F CB 1.164 39.976 39.000 -0.313 0.000 1.378 318 F HN 0.358 nan 8.300 nan 0.000 0.495 319 Y N 0.215 120.618 120.300 0.171 0.000 2.536 319 Y HA 0.645 5.187 4.550 -0.015 0.000 0.347 319 Y C -1.038 174.997 175.900 0.225 0.000 1.000 319 Y CA -1.092 57.022 58.100 0.024 0.000 1.051 319 Y CB 2.162 40.627 38.460 0.008 0.000 1.259 319 Y HN 0.695 nan 8.280 nan 0.000 0.468 320 Y N -0.421 120.041 120.300 0.269 0.000 2.592 320 Y HA 0.612 5.154 4.550 -0.012 0.000 0.334 320 Y C -1.674 174.399 175.900 0.288 0.000 1.136 320 Y CA -2.160 56.101 58.100 0.268 0.000 1.042 320 Y CB 0.490 38.980 38.460 0.049 0.000 1.325 320 Y HN 0.366 nan 8.280 nan 0.000 0.457 321 I N 4.349 125.329 120.570 0.683 0.000 2.618 321 I HA 0.199 4.361 4.170 -0.013 0.000 0.284 321 I C 0.668 177.085 176.117 0.499 0.000 1.146 321 I CA -0.046 61.495 61.300 0.401 0.000 1.425 321 I CB 0.537 38.648 38.000 0.185 0.000 1.383 321 I HN 0.873 nan 8.210 nan 0.000 0.562 322 R N 4.121 124.789 120.500 0.280 0.000 2.500 322 R HA 0.468 4.800 4.340 -0.013 0.000 0.277 322 R C -0.203 176.189 176.300 0.154 0.000 1.026 322 R CA -0.735 55.515 56.100 0.250 0.000 1.058 322 R CB 1.333 31.689 30.300 0.093 0.000 1.078 322 R HN 0.493 nan 8.270 nan 0.000 0.509 323 E N 1.066 121.353 120.200 0.145 0.000 2.409 323 E HA 0.006 4.349 4.350 -0.013 0.000 0.257 323 E C -0.774 175.869 176.600 0.071 0.000 1.150 323 E CA 0.032 56.514 56.400 0.137 0.000 0.942 323 E CB 0.645 30.457 29.700 0.187 0.000 0.979 323 E HN 0.478 nan 8.360 nan 0.000 0.447 324 D N 1.680 122.125 120.400 0.076 0.000 2.283 324 D HA 0.131 4.763 4.640 -0.013 0.000 0.248 324 D C -0.534 175.793 176.300 0.045 0.000 1.072 324 D CA -0.263 53.763 54.000 0.043 0.000 0.929 324 D CB 0.792 41.617 40.800 0.043 0.000 1.182 324 D HN 0.417 nan 8.370 nan 0.000 0.433 325 D N 0.000 120.414 120.400 0.023 0.000 6.856 325 D HA 0.000 4.632 4.640 -0.013 0.000 0.175 325 D CA 0.000 54.020 54.000 0.033 0.000 0.868 325 D CB 0.000 40.812 40.800 0.019 0.000 0.688 325 D HN 0.000 nan 8.370 nan 0.000 0.683