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 3d1n_1_O DATA FIRST_RESID 143 DATA SEQUENCE NXEEIREFAK NFKIRRLSLG LTQTQVGQAX TATEGPAYSQ SAISRFEKLD DATA SEQUENCE ITPKSAQKLK PVLEKWLNEA ELRNQEGQQN LXEFVGGEPS KKRKRRTSFT DATA SEQUENCE PQAIEALNAY FEKNPLPTGQ EITEXAKELN YDREVVRVWF SNRRQTLKNT 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 143 N HA 0.000 nan 4.740 nan 0.000 0.220 143 N C 0.000 175.507 175.510 -0.005 0.000 1.280 143 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 143 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 146 E N 2.516 122.742 120.200 0.042 0.000 2.035 146 E HA -0.233 4.117 4.350 0.000 0.000 0.204 146 E C 1.938 178.598 176.600 0.101 0.000 1.025 146 E CA 2.609 59.049 56.400 0.066 0.000 0.835 146 E CB -1.440 28.284 29.700 0.040 0.000 0.764 146 E HN 0.455 nan 8.360 nan 0.000 0.457 147 I N -1.130 119.475 120.570 0.058 0.000 2.208 147 I HA -0.138 4.032 4.170 0.000 0.000 0.245 147 I C 3.045 179.223 176.117 0.102 0.000 1.097 147 I CA 2.462 63.804 61.300 0.070 0.000 1.363 147 I CB -1.325 36.656 38.000 -0.032 0.000 1.051 147 I HN 0.411 nan 8.210 nan 0.000 0.413 148 R N 1.446 121.977 120.500 0.051 0.000 2.096 148 R HA -0.240 4.100 4.340 0.000 0.000 0.240 148 R C 2.089 178.449 176.300 0.099 0.000 1.139 148 R CA 2.223 58.351 56.100 0.047 0.000 0.952 148 R CB -1.720 28.595 30.300 0.025 0.000 0.854 148 R HN 0.615 nan 8.270 nan 0.000 0.436 149 E N -0.584 119.687 120.200 0.118 0.000 2.051 149 E HA -0.117 4.233 4.350 0.000 0.000 0.192 149 E C 1.749 178.465 176.600 0.192 0.000 0.991 149 E CA 1.569 58.047 56.400 0.130 0.000 0.799 149 E CB -0.488 29.283 29.700 0.118 0.000 0.748 149 E HN 0.601 nan 8.360 nan 0.000 0.449 150 F N 0.513 120.533 119.950 0.116 0.000 2.126 150 F HA -0.182 4.345 4.527 0.000 0.000 0.299 150 F C 2.017 177.988 175.800 0.284 0.000 1.096 150 F CA 1.747 59.858 58.000 0.186 0.000 1.255 150 F CB -0.563 38.553 39.000 0.193 0.000 0.997 150 F HN 0.126 nan 8.300 nan 0.000 0.479 151 A N 0.542 123.609 122.820 0.412 0.000 1.877 151 A HA -0.191 4.129 4.320 0.000 0.000 0.216 151 A C 2.370 180.091 177.584 0.228 0.000 1.186 151 A CA 2.893 55.179 52.037 0.414 0.000 0.620 151 A CB -1.540 17.609 19.000 0.249 0.000 0.822 151 A HN 0.437 nan 8.150 nan 0.000 0.443 152 K N 0.291 120.776 120.400 0.141 0.000 2.000 152 K HA -0.297 4.023 4.320 0.000 0.000 0.218 152 K C 1.699 178.327 176.600 0.046 0.000 1.053 152 K CA 2.369 58.707 56.287 0.085 0.000 0.946 152 K CB -1.744 30.794 32.500 0.064 0.000 0.723 152 K HN 0.807 nan 8.250 nan 0.000 0.446 153 N N -1.081 117.622 118.700 0.005 0.000 2.381 153 N HA 0.015 4.755 4.740 0.000 0.000 0.182 153 N C 1.679 177.111 175.510 -0.131 0.000 1.025 153 N CA 1.028 54.042 53.050 -0.059 0.000 0.888 153 N CB -0.170 38.284 38.487 -0.055 0.000 0.965 153 N HN 0.487 nan 8.380 nan 0.000 0.438 154 F N 2.227 121.978 119.950 -0.332 0.000 2.146 154 F HA -0.066 4.461 4.527 0.000 0.000 0.298 154 F C 2.271 177.991 175.800 -0.133 0.000 1.096 154 F CA 1.246 59.040 58.000 -0.344 0.000 1.275 154 F CB -0.014 38.707 39.000 -0.464 0.000 1.008 154 F HN -0.180 nan 8.300 nan 0.000 0.480 155 K N 0.783 121.231 120.400 0.080 0.000 1.991 155 K HA -0.209 4.111 4.320 0.000 0.000 0.212 155 K C 2.108 178.649 176.600 -0.098 0.000 1.049 155 K CA 2.368 58.671 56.287 0.026 0.000 0.932 155 K CB -0.503 32.057 32.500 0.101 0.000 0.717 155 K HN 0.366 nan 8.250 nan 0.000 0.441 156 I N 0.620 121.148 120.570 -0.071 0.000 2.068 156 I HA -0.378 3.792 4.170 0.000 0.000 0.238 156 I C 2.719 178.759 176.117 -0.128 0.000 1.046 156 I CA 1.687 62.941 61.300 -0.077 0.000 1.306 156 I CB -0.383 37.584 38.000 -0.056 0.000 1.023 156 I HN 0.239 nan 8.210 nan 0.000 0.399 157 R N 0.271 120.663 120.500 -0.181 0.000 2.119 157 R HA -0.239 4.101 4.340 0.000 0.000 0.246 157 R C 2.552 178.705 176.300 -0.246 0.000 1.146 157 R CA 1.722 57.695 56.100 -0.213 0.000 0.962 157 R CB -0.298 29.841 30.300 -0.267 0.000 0.863 157 R HN 0.242 nan 8.270 nan 0.000 0.442 158 R N 0.520 120.798 120.500 -0.369 0.000 2.081 158 R HA -0.117 4.223 4.340 0.000 0.000 0.235 158 R C 2.156 178.374 176.300 -0.136 0.000 1.131 158 R CA 1.495 57.411 56.100 -0.307 0.000 0.960 158 R CB -0.303 29.741 30.300 -0.426 0.000 0.856 158 R HN 0.292 nan 8.270 nan 0.000 0.436 159 L N 0.177 121.333 121.223 -0.111 0.000 2.072 159 L HA -0.044 4.296 4.340 0.000 0.000 0.205 159 L C 1.518 178.357 176.870 -0.051 0.000 1.079 159 L CA 0.929 55.734 54.840 -0.059 0.000 0.752 159 L CB -0.205 41.828 42.059 -0.043 0.000 0.906 159 L HN 0.007 nan 8.230 nan 0.000 0.436 160 S N 0.356 116.017 115.700 -0.064 0.000 3.033 160 S HA 0.170 4.640 4.470 0.000 0.000 0.258 160 S C 0.816 175.384 174.600 -0.054 0.000 1.207 160 S CA 0.286 58.455 58.200 -0.053 0.000 1.248 160 S CB -0.180 62.987 63.200 -0.055 0.000 0.932 160 S HN 0.293 nan 8.310 nan 0.000 0.472 161 L N -0.514 120.682 121.223 -0.046 0.000 4.368 161 L HA 0.239 4.579 4.340 0.000 0.000 0.430 161 L C 0.836 177.696 176.870 -0.016 0.000 1.098 161 L CA 0.228 55.046 54.840 -0.037 0.000 1.557 161 L CB 0.186 42.215 42.059 -0.051 0.000 1.638 161 L HN 0.473 nan 8.230 nan 0.000 0.622 162 G N 1.720 110.510 108.800 -0.017 0.000 2.198 162 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 162 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 162 G C -0.238 174.665 174.900 0.005 0.000 1.042 162 G CA 0.401 45.498 45.100 -0.006 0.000 0.791 162 G HN 0.209 nan 8.290 nan 0.000 0.502 163 L N 1.104 122.330 121.223 0.005 0.000 2.322 163 L HA 0.603 4.943 4.340 0.000 0.000 0.281 163 L C 1.173 178.051 176.870 0.014 0.000 1.014 163 L CA -0.486 54.369 54.840 0.024 0.000 0.815 163 L CB 1.906 44.001 42.059 0.060 0.000 1.247 163 L HN 0.384 nan 8.230 nan 0.000 0.421 164 T N -1.231 113.334 114.554 0.017 0.000 2.904 164 T HA 0.164 4.514 4.350 0.000 0.000 0.290 164 T C 0.795 175.502 174.700 0.013 0.000 1.018 164 T CA -0.477 61.630 62.100 0.013 0.000 1.075 164 T CB 1.651 70.525 68.868 0.009 0.000 0.986 164 T HN 0.634 nan 8.240 nan 0.000 0.523 165 Q N 0.378 120.190 119.800 0.021 0.000 2.062 165 Q HA -0.173 4.167 4.340 0.000 0.000 0.209 165 Q C 2.560 178.557 176.000 -0.006 0.000 0.996 165 Q CA 2.438 58.256 55.803 0.026 0.000 0.859 165 Q CB -0.630 28.132 28.738 0.040 0.000 0.920 165 Q HN 0.998 nan 8.270 nan 0.000 0.415 166 T N -1.345 113.206 114.554 -0.005 0.000 2.929 166 T HA -0.176 4.174 4.350 0.000 0.000 0.271 166 T C 1.615 176.293 174.700 -0.037 0.000 1.085 166 T CA 1.352 63.442 62.100 -0.018 0.000 1.125 166 T CB 0.024 68.888 68.868 -0.007 0.000 0.874 166 T HN 0.273 nan 8.240 nan 0.000 0.494 167 Q N 0.076 119.858 119.800 -0.029 0.000 1.990 167 Q HA -0.018 4.322 4.340 0.000 0.000 0.200 167 Q C 2.630 178.569 176.000 -0.102 0.000 0.980 167 Q CA 1.729 57.511 55.803 -0.034 0.000 0.832 167 Q CB -0.320 28.423 28.738 0.009 0.000 0.897 167 Q HN 0.440 nan 8.270 nan 0.000 0.427 168 V N 0.713 120.546 119.914 -0.135 0.000 2.252 168 V HA -0.304 3.816 4.120 0.000 0.000 0.249 168 V C 2.185 177.975 176.094 -0.507 0.000 1.056 168 V CA 2.090 64.137 62.300 -0.421 0.000 1.022 168 V CB -1.481 30.175 31.823 -0.277 0.000 0.641 168 V HN 0.600 nan 8.190 nan 0.000 0.445 169 G N -0.431 108.214 108.800 -0.258 0.000 2.628 169 G HA2 -0.400 3.560 3.960 0.000 0.000 0.217 169 G HA3 -0.400 3.560 3.960 0.000 0.000 0.217 169 G C 1.511 176.311 174.900 -0.166 0.000 1.240 169 G CA 1.156 46.153 45.100 -0.172 0.000 0.792 169 G HN 0.497 nan 8.290 nan 0.000 0.593 170 Q N 1.666 121.398 119.800 -0.113 0.000 2.197 170 Q HA -0.013 4.327 4.340 0.000 0.000 0.207 170 Q C 1.667 177.598 176.000 -0.116 0.000 0.984 170 Q CA 1.370 57.124 55.803 -0.082 0.000 0.869 170 Q CB -0.728 27.979 28.738 -0.052 0.000 0.906 170 Q HN 0.448 nan 8.270 nan 0.000 0.426 174 A N 2.784 125.644 122.820 0.066 0.000 2.409 174 A HA 0.499 4.819 4.320 0.000 0.000 0.246 174 A C 2.075 179.688 177.584 0.049 0.000 1.099 174 A CA 0.668 52.740 52.037 0.058 0.000 0.789 174 A CB -0.319 18.727 19.000 0.078 0.000 1.053 174 A HN 1.500 nan 8.150 nan 0.000 0.503 175 T N -0.932 113.647 114.554 0.041 0.000 2.792 175 T HA -0.193 4.157 4.350 0.000 0.000 0.268 175 T C 0.643 175.359 174.700 0.027 0.000 1.059 175 T CA 2.242 64.360 62.100 0.031 0.000 1.136 175 T CB -0.660 68.226 68.868 0.030 0.000 0.846 175 T HN 0.858 nan 8.240 nan 0.000 0.489 176 E N -0.849 119.371 120.200 0.033 0.000 2.404 176 E HA 0.621 4.971 4.350 0.000 0.000 0.264 176 E C 0.432 177.050 176.600 0.030 0.000 0.946 176 E CA -1.031 55.384 56.400 0.025 0.000 0.806 176 E CB 0.741 30.454 29.700 0.022 0.000 1.334 176 E HN 0.147 nan 8.360 nan 0.000 0.429 177 G N 0.775 109.581 108.800 0.011 0.000 2.630 177 G HA2 0.318 4.278 3.960 0.000 0.000 0.236 177 G HA3 0.318 4.278 3.960 0.000 0.000 0.236 177 G C -2.116 172.797 174.900 0.023 0.000 1.248 177 G CA -0.628 44.468 45.100 -0.006 0.000 0.844 177 G HN 0.381 nan 8.290 nan 0.000 0.588 178 P HA 0.499 nan 4.420 nan 0.000 0.276 178 P C -0.502 176.679 177.300 -0.198 0.000 1.261 178 P CA -0.369 62.646 63.100 -0.140 0.000 0.800 178 P CB 1.042 32.584 31.700 -0.263 0.000 1.066 179 A N 0.735 123.357 122.820 -0.329 0.000 2.317 179 A HA 0.609 4.929 4.320 0.000 0.000 0.327 179 A C -1.450 175.866 177.584 -0.447 0.000 1.178 179 A CA -0.374 51.521 52.037 -0.237 0.000 0.817 179 A CB 0.177 19.100 19.000 -0.128 0.000 1.189 179 A HN 0.463 nan 8.150 nan 0.000 0.489 180 Y N 1.682 121.933 120.300 -0.082 0.000 2.345 180 Y HA 0.457 5.007 4.550 0.000 0.000 0.331 180 Y C 0.854 176.697 175.900 -0.095 0.000 0.959 180 Y CA -0.396 57.644 58.100 -0.101 0.000 1.204 180 Y CB 1.844 40.210 38.460 -0.156 0.000 1.135 180 Y HN 0.736 nan 8.280 nan 0.000 0.477 181 S N 1.852 117.569 115.700 0.029 0.000 2.654 181 S HA 0.131 4.601 4.470 0.000 0.000 0.283 181 S C 1.128 175.736 174.600 0.014 0.000 1.180 181 S CA -0.749 57.456 58.200 0.008 0.000 1.021 181 S CB 1.812 65.007 63.200 -0.008 0.000 1.018 181 S HN 0.781 nan 8.310 nan 0.000 0.532 182 Q N 1.342 121.145 119.800 0.005 0.000 2.077 182 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 182 Q C 1.974 177.989 176.000 0.025 0.000 0.989 182 Q CA 2.431 58.241 55.803 0.012 0.000 0.853 182 Q CB -0.928 27.816 28.738 0.009 0.000 0.907 182 Q HN 0.814 nan 8.270 nan 0.000 0.418 183 S N -0.093 115.619 115.700 0.020 0.000 2.372 183 S HA -0.240 4.230 4.470 0.000 0.000 0.227 183 S C 1.949 176.572 174.600 0.038 0.000 1.044 183 S CA 1.868 60.083 58.200 0.025 0.000 1.050 183 S CB -0.458 62.749 63.200 0.013 0.000 0.901 183 S HN 0.598 nan 8.310 nan 0.000 0.447 184 A N 2.215 125.057 122.820 0.036 0.000 1.851 184 A HA -0.077 4.243 4.320 0.000 0.000 0.216 184 A C 2.068 179.707 177.584 0.092 0.000 1.195 184 A CA 1.757 53.829 52.037 0.058 0.000 0.622 184 A CB -0.901 18.128 19.000 0.049 0.000 0.831 184 A HN 0.576 nan 8.150 nan 0.000 0.444 185 I N 0.162 120.771 120.570 0.064 0.000 2.145 185 I HA -0.255 3.915 4.170 0.000 0.000 0.244 185 I C 2.733 178.926 176.117 0.126 0.000 1.075 185 I CA 2.066 63.403 61.300 0.062 0.000 1.332 185 I CB -1.745 36.282 38.000 0.046 0.000 1.033 185 I HN 0.447 nan 8.210 nan 0.000 0.410 186 S N 1.027 116.786 115.700 0.098 0.000 2.359 186 S HA -0.209 4.261 4.470 0.000 0.000 0.223 186 S C 2.201 176.868 174.600 0.111 0.000 1.039 186 S CA 1.481 59.739 58.200 0.097 0.000 1.042 186 S CB -0.111 63.127 63.200 0.064 0.000 0.915 186 S HN 0.406 nan 8.310 nan 0.000 0.439 187 R N -0.607 119.952 120.500 0.099 0.000 2.081 187 R HA -0.058 4.282 4.340 0.000 0.000 0.235 187 R C 2.156 178.524 176.300 0.112 0.000 1.131 187 R CA 1.487 57.637 56.100 0.083 0.000 0.960 187 R CB -0.876 29.457 30.300 0.056 0.000 0.856 187 R HN 0.543 nan 8.270 nan 0.000 0.436 188 F N 2.603 122.555 119.950 0.003 0.000 2.046 188 F HA -0.205 4.322 4.527 0.000 0.000 0.297 188 F C 2.140 177.949 175.800 0.015 0.000 1.123 188 F CA 1.672 59.669 58.000 -0.006 0.000 1.199 188 F CB -0.289 38.681 39.000 -0.050 0.000 0.972 188 F HN -0.042 nan 8.300 nan 0.000 0.474 189 E N -0.328 120.161 120.200 0.483 0.000 2.160 189 E HA -0.202 4.148 4.350 0.000 0.000 0.195 189 E C 1.742 178.449 176.600 0.179 0.000 0.991 189 E CA 1.066 57.700 56.400 0.390 0.000 0.810 189 E CB -0.073 29.814 29.700 0.313 0.000 0.742 189 E HN 0.284 nan 8.360 nan 0.000 0.466 190 K N -0.009 120.459 120.400 0.114 0.000 2.404 190 K HA 0.107 4.427 4.320 0.000 0.000 0.194 190 K C 0.604 177.208 176.600 0.007 0.000 1.023 190 K CA 0.023 56.344 56.287 0.056 0.000 1.094 190 K CB 0.528 33.059 32.500 0.051 0.000 0.841 190 K HN 0.156 nan 8.250 nan 0.000 0.523 191 L N 0.834 122.033 121.223 -0.040 0.000 4.560 191 L HA -0.228 4.112 4.340 0.000 0.000 0.415 191 L C -0.042 176.781 176.870 -0.078 0.000 1.123 191 L CA 0.400 55.173 54.840 -0.111 0.000 0.991 191 L CB -1.227 40.784 42.059 -0.080 0.000 2.127 191 L HN 0.145 nan 8.230 nan 0.000 0.765 192 D N 1.830 122.205 120.400 -0.041 0.000 2.994 192 D HA 0.454 5.094 4.640 0.000 0.000 0.240 192 D C 0.282 176.563 176.300 -0.032 0.000 1.195 192 D CA 0.063 54.047 54.000 -0.025 0.000 0.957 192 D CB -0.173 40.626 40.800 -0.001 0.000 1.105 192 D HN 0.484 nan 8.370 nan 0.000 0.477 193 I N -3.752 116.780 120.570 -0.062 0.000 3.181 193 I HA 0.431 4.601 4.170 0.000 0.000 0.311 193 I C -0.384 175.694 176.117 -0.065 0.000 1.287 193 I CA -1.092 60.175 61.300 -0.055 0.000 0.958 193 I CB 1.684 39.652 38.000 -0.054 0.000 1.294 193 I HN -0.338 nan 8.210 nan 0.000 0.467 194 T N 3.622 118.148 114.554 -0.047 0.000 2.901 194 T HA 0.181 4.531 4.350 0.000 0.000 0.301 194 T C -1.814 172.852 174.700 -0.056 0.000 1.012 194 T CA -0.499 61.575 62.100 -0.043 0.000 1.135 194 T CB 0.903 69.754 68.868 -0.028 0.000 0.936 194 T HN 0.519 nan 8.240 nan 0.000 0.539 195 P HA -0.157 nan 4.420 nan 0.000 0.216 195 P C 1.721 178.996 177.300 -0.042 0.000 1.154 195 P CA 1.612 64.679 63.100 -0.055 0.000 0.865 195 P CB 0.087 31.762 31.700 -0.041 0.000 0.789 196 K N -0.124 120.258 120.400 -0.029 0.000 2.026 196 K HA -0.138 4.182 4.320 0.000 0.000 0.208 196 K C 2.201 178.793 176.600 -0.013 0.000 1.048 196 K CA 2.313 58.589 56.287 -0.019 0.000 0.929 196 K CB -1.908 30.583 32.500 -0.015 0.000 0.713 196 K HN 0.391 nan 8.250 nan 0.000 0.439 197 S N 0.276 115.968 115.700 -0.013 0.000 2.461 197 S HA 0.248 4.718 4.470 0.000 0.000 0.228 197 S C 2.476 177.090 174.600 0.022 0.000 1.005 197 S CA 0.698 58.900 58.200 0.004 0.000 0.942 197 S CB -0.015 63.186 63.200 0.001 0.000 0.776 197 S HN 0.713 nan 8.310 nan 0.000 0.514 198 A N 2.302 125.111 122.820 -0.018 0.000 1.854 198 A HA -0.082 4.238 4.320 0.000 0.000 0.214 198 A C 2.248 179.840 177.584 0.014 0.000 1.192 198 A CA 1.223 53.236 52.037 -0.041 0.000 0.611 198 A CB -0.852 18.036 19.000 -0.185 0.000 0.832 198 A HN 0.510 nan 8.150 nan 0.000 0.442 199 Q N -0.487 119.300 119.800 -0.021 0.000 2.248 199 Q HA -0.193 4.147 4.340 0.000 0.000 0.208 199 Q C 2.256 178.255 176.000 -0.002 0.000 0.984 199 Q CA 2.191 57.980 55.803 -0.022 0.000 0.875 199 Q CB -0.440 28.283 28.738 -0.026 0.000 0.910 199 Q HN 0.716 nan 8.270 nan 0.000 0.433 200 K N 0.595 121.009 120.400 0.022 0.000 2.243 200 K HA 0.062 4.382 4.320 0.000 0.000 0.201 200 K C 1.573 178.212 176.600 0.065 0.000 1.051 200 K CA 0.476 56.783 56.287 0.034 0.000 0.970 200 K CB -0.279 32.240 32.500 0.032 0.000 0.755 200 K HN 0.183 nan 8.250 nan 0.000 0.465 201 L N -0.272 121.020 121.223 0.115 0.000 2.102 201 L HA -0.078 4.262 4.340 0.000 0.000 0.202 201 L C 2.767 179.674 176.870 0.062 0.000 1.076 201 L CA 0.866 55.796 54.840 0.150 0.000 0.761 201 L CB -0.057 42.192 42.059 0.316 0.000 0.921 201 L HN 0.359 nan 8.230 nan 0.000 0.444 202 K N 0.698 121.162 120.400 0.106 0.000 2.066 202 K HA -0.262 4.058 4.320 0.000 0.000 0.221 202 K C -0.441 175.985 176.600 -0.289 0.000 1.056 202 K CA 2.624 58.800 56.287 -0.184 0.000 0.950 202 K CB -1.500 30.831 32.500 -0.282 0.000 0.726 202 K HN 0.199 nan 8.250 nan 0.000 0.456 203 P HA -0.132 nan 4.420 nan 0.000 0.215 203 P C 1.694 178.985 177.300 -0.015 0.000 1.157 203 P CA 1.103 64.154 63.100 -0.083 0.000 0.868 203 P CB -0.101 31.576 31.700 -0.039 0.000 0.788 204 V N -0.655 119.257 119.914 -0.004 0.000 2.427 204 V HA -0.208 3.912 4.120 0.000 0.000 0.248 204 V C 2.079 178.180 176.094 0.011 0.000 1.051 204 V CA 1.618 63.924 62.300 0.009 0.000 1.048 204 V CB -1.129 30.698 31.823 0.008 0.000 0.666 204 V HN -0.038 nan 8.190 nan 0.000 0.456 205 L N -0.153 121.048 121.223 -0.038 0.000 1.976 205 L HA -0.201 4.139 4.340 0.000 0.000 0.209 205 L C 2.615 179.696 176.870 0.351 0.000 1.071 205 L CA 2.380 57.245 54.840 0.041 0.000 0.746 205 L CB -0.890 41.010 42.059 -0.265 0.000 0.890 205 L HN 0.403 nan 8.230 nan 0.000 0.432 206 E N 0.615 121.040 120.200 0.374 0.000 2.086 206 E HA -0.358 3.992 4.350 0.000 0.000 0.205 206 E C 2.401 179.168 176.600 0.279 0.000 1.027 206 E CA 2.735 59.392 56.400 0.428 0.000 0.830 206 E CB -0.045 29.783 29.700 0.215 0.000 0.751 206 E HN 0.409 nan 8.360 nan 0.000 0.456 207 K N -0.074 120.443 120.400 0.194 0.000 2.097 207 K HA -0.198 4.122 4.320 0.000 0.000 0.206 207 K C 1.463 178.180 176.600 0.196 0.000 1.049 207 K CA 1.604 57.982 56.287 0.151 0.000 0.933 207 K CB -1.355 31.214 32.500 0.115 0.000 0.717 207 K HN 0.552 nan 8.250 nan 0.000 0.442 208 W N -0.200 121.162 121.300 0.104 0.000 2.476 208 W HA 0.069 4.729 4.660 0.000 0.000 0.281 208 W C 1.573 178.212 176.519 0.200 0.000 1.230 208 W CA 0.631 58.072 57.345 0.159 0.000 1.287 208 W CB 0.057 29.572 29.460 0.091 0.000 1.108 208 W HN 0.208 nan 8.180 nan 0.000 0.567 209 L N 1.388 122.832 121.223 0.369 0.000 2.201 209 L HA -0.138 4.202 4.340 0.000 0.000 0.212 209 L C 1.716 178.557 176.870 -0.048 0.000 1.105 209 L CA 1.865 56.816 54.840 0.185 0.000 0.775 209 L CB -1.243 40.999 42.059 0.305 0.000 0.913 209 L HN -0.066 nan 8.230 nan 0.000 0.440 210 N N 0.113 118.799 118.700 -0.023 0.000 2.051 210 N HA -0.155 4.585 4.740 0.000 0.000 0.192 210 N C 1.914 177.280 175.510 -0.240 0.000 1.049 210 N CA 1.841 54.835 53.050 -0.094 0.000 0.845 210 N CB -0.610 37.853 38.487 -0.041 0.000 1.031 210 N HN 0.450 nan 8.380 nan 0.000 0.425 211 E N 0.714 120.718 120.200 -0.325 0.000 2.233 211 E HA -0.145 4.205 4.350 0.000 0.000 0.199 211 E C 1.925 177.997 176.600 -0.880 0.000 1.004 211 E CA 1.644 57.688 56.400 -0.594 0.000 0.819 211 E CB -1.089 28.209 29.700 -0.669 0.000 0.738 211 E HN 0.491 nan 8.360 nan 0.000 0.478 212 A N 0.687 123.093 122.820 -0.689 0.000 1.832 212 A HA -0.136 4.184 4.320 0.000 0.000 0.214 212 A C 2.200 179.607 177.584 -0.295 0.000 1.200 212 A CA 1.615 53.377 52.037 -0.457 0.000 0.610 212 A CB -0.399 18.266 19.000 -0.559 0.000 0.842 212 A HN 0.536 nan 8.150 nan 0.000 0.444 213 E N -0.786 119.274 120.200 -0.234 0.000 2.219 213 E HA -0.216 4.134 4.350 0.000 0.000 0.198 213 E C 1.815 178.320 176.600 -0.159 0.000 0.998 213 E CA 1.088 57.394 56.400 -0.157 0.000 0.818 213 E CB -0.232 29.396 29.700 -0.120 0.000 0.741 213 E HN 0.463 nan 8.360 nan 0.000 0.477 214 L N 0.599 121.693 121.223 -0.215 0.000 2.044 214 L HA -0.130 4.210 4.340 0.000 0.000 0.205 214 L C 1.973 178.729 176.870 -0.190 0.000 1.075 214 L CA 1.542 56.264 54.840 -0.196 0.000 0.747 214 L CB 0.014 41.931 42.059 -0.238 0.000 0.903 214 L HN -0.069 nan 8.230 nan 0.000 0.435 215 R N -0.785 119.563 120.500 -0.254 0.000 2.235 215 R HA -0.025 4.315 4.340 0.000 0.000 0.213 215 R C 1.865 178.103 176.300 -0.104 0.000 1.059 215 R CA 0.779 56.765 56.100 -0.190 0.000 0.997 215 R CB -1.416 28.736 30.300 -0.246 0.000 0.884 215 R HN 0.436 nan 8.270 nan 0.000 0.462 216 N N 1.171 119.810 118.700 -0.102 0.000 2.173 216 N HA -0.156 4.584 4.740 0.000 0.000 0.184 216 N C 2.012 177.486 175.510 -0.060 0.000 1.025 216 N CA 1.753 54.765 53.050 -0.063 0.000 0.852 216 N CB -0.148 38.301 38.487 -0.063 0.000 0.998 216 N HN 0.291 nan 8.380 nan 0.000 0.427 217 Q N 0.398 120.154 119.800 -0.073 0.000 2.376 217 Q HA -0.156 4.184 4.340 0.000 0.000 0.211 217 Q C 0.876 176.844 176.000 -0.053 0.000 0.986 217 Q CA 1.999 57.765 55.803 -0.061 0.000 0.886 217 Q CB -1.056 27.642 28.738 -0.067 0.000 0.927 217 Q HN 0.881 nan 8.270 nan 0.000 0.457 218 E N -2.033 118.133 120.200 -0.058 0.000 2.815 218 E HA 0.495 4.845 4.350 0.000 0.000 0.211 218 E C 0.429 177.007 176.600 -0.036 0.000 1.004 218 E CA -0.163 56.209 56.400 -0.048 0.000 1.173 218 E CB 0.070 29.736 29.700 -0.056 0.000 1.163 218 E HN 0.716 nan 8.360 nan 0.000 0.449 219 G N 1.170 109.952 108.800 -0.031 0.000 2.906 219 G HA2 -0.216 3.744 3.960 0.000 0.000 0.686 219 G HA3 -0.216 3.744 3.960 0.000 0.000 0.686 219 G C 0.058 174.950 174.900 -0.014 0.000 1.170 219 G CA -0.345 44.743 45.100 -0.020 0.000 0.775 219 G HN 0.133 nan 8.290 nan 0.000 0.630 220 Q N 0.242 120.037 119.800 -0.008 0.000 2.439 220 Q HA -0.072 4.268 4.340 0.000 0.000 0.211 220 Q C 2.202 178.209 176.000 0.011 0.000 0.978 220 Q CA 2.732 58.535 55.803 0.001 0.000 0.897 220 Q CB 0.068 28.806 28.738 0.000 0.000 0.956 220 Q HN 0.702 nan 8.270 nan 0.000 0.483 221 Q N -0.935 118.870 119.800 0.009 0.000 2.339 221 Q HA 0.066 4.406 4.340 0.000 0.000 0.205 221 Q C 1.838 177.852 176.000 0.025 0.000 0.925 221 Q CA 1.468 57.281 55.803 0.016 0.000 0.898 221 Q CB -0.492 28.252 28.738 0.010 0.000 1.013 221 Q HN 0.577 nan 8.270 nan 0.000 0.504 222 N N 0.790 119.499 118.700 0.014 0.000 2.039 222 N HA -0.060 4.680 4.740 0.000 0.000 0.193 222 N C 1.142 176.688 175.510 0.060 0.000 1.044 222 N CA 1.170 54.230 53.050 0.017 0.000 0.847 222 N CB -0.826 nan 38.487 nan 0.000 1.030 222 N HN 0.357 nan 8.380 nan 0.000 0.422 226 F N 1.406 121.360 119.950 0.007 0.000 2.060 226 F HA -0.048 4.479 4.527 0.000 0.000 0.295 226 F C 1.809 177.660 175.800 0.084 0.000 1.120 226 F CA 1.873 59.878 58.000 0.009 0.000 1.205 226 F CB -0.785 38.174 39.000 -0.068 0.000 0.986 226 F HN -0.073 nan 8.300 nan 0.000 0.470 227 V N 1.047 120.868 119.914 -0.155 0.000 2.363 227 V HA -0.214 3.906 4.120 0.000 0.000 0.254 227 V C 2.095 178.142 176.094 -0.078 0.000 1.074 227 V CA 1.572 63.791 62.300 -0.136 0.000 1.069 227 V CB -1.862 29.973 31.823 0.019 0.000 0.659 227 V HN 0.892 nan 8.190 nan 0.000 0.455 228 G N -0.679 108.110 108.800 -0.018 0.000 2.611 228 G HA2 0.074 4.034 3.960 0.000 0.000 0.301 228 G HA3 0.074 4.034 3.960 0.000 0.000 0.301 228 G C 0.751 175.650 174.900 -0.002 0.000 1.233 228 G CA 0.122 45.223 45.100 0.002 0.000 0.993 228 G HN 2.093 nan 8.290 nan 0.000 0.553 229 G N -1.196 107.601 108.800 -0.005 0.000 2.880 229 G HA2 0.117 4.077 3.960 0.000 0.000 0.617 229 G HA3 0.117 4.077 3.960 0.000 0.000 0.617 229 G C -0.058 174.845 174.900 0.005 0.000 1.493 229 G CA 0.770 45.868 45.100 -0.004 0.000 0.916 229 G HN 1.247 nan 8.290 nan 0.000 0.553 230 E N 0.908 121.111 120.200 0.005 0.000 2.422 230 E HA 0.224 4.574 4.350 0.000 0.000 0.260 230 E C -1.610 174.996 176.600 0.010 0.000 1.108 230 E CA -0.730 55.675 56.400 0.008 0.000 0.943 230 E CB 0.087 29.792 29.700 0.008 0.000 0.961 230 E HN 0.364 nan 8.360 nan 0.000 0.443 231 P HA -0.109 nan 4.420 nan 0.000 0.260 231 P C -1.031 176.276 177.300 0.011 0.000 1.147 231 P CA 0.588 63.695 63.100 0.012 0.000 0.758 231 P CB 0.165 31.872 31.700 0.012 0.000 0.744 232 S N 1.462 117.170 115.700 0.012 0.000 2.422 232 S HA 0.537 5.007 4.470 0.000 0.000 0.283 232 S C 0.487 175.093 174.600 0.011 0.000 1.163 232 S CA -0.825 57.382 58.200 0.012 0.000 1.054 232 S CB 0.354 63.562 63.200 0.014 0.000 0.967 232 S HN 0.610 nan 8.310 nan 0.000 0.499 233 K N 1.795 122.201 120.400 0.010 0.000 2.179 233 K HA 0.777 5.097 4.320 0.000 0.000 0.238 233 K C 0.416 177.021 176.600 0.008 0.000 1.033 233 K CA -0.227 56.066 56.287 0.010 0.000 0.926 233 K CB -0.392 32.115 32.500 0.010 0.000 1.151 233 K HN 0.995 nan 8.250 nan 0.000 0.492 234 K N 0.778 121.182 120.400 0.007 0.000 2.098 234 K HA 0.444 4.764 4.320 0.000 0.000 0.244 234 K C 0.365 176.967 176.600 0.005 0.000 1.014 234 K CA -0.366 55.924 56.287 0.005 0.000 0.917 234 K CB 0.276 32.779 32.500 0.004 0.000 1.072 234 K HN 0.661 nan 8.250 nan 0.000 0.477 235 R N 1.685 122.186 120.500 0.002 0.000 2.640 235 R HA 0.019 4.359 4.340 0.000 0.000 0.270 235 R C -0.127 176.173 176.300 0.000 0.000 1.024 235 R CA -0.190 55.910 56.100 -0.000 0.000 1.085 235 R CB 0.409 30.706 30.300 -0.005 0.000 0.963 235 R HN 0.545 nan 8.270 nan 0.000 0.426 236 K N 4.418 124.818 120.400 0.001 0.000 2.472 236 K HA -0.042 4.278 4.320 0.000 0.000 0.280 236 K C 0.164 176.759 176.600 -0.009 0.000 1.028 236 K CA 0.508 56.796 56.287 0.002 0.000 1.045 236 K CB 0.355 32.858 32.500 0.005 0.000 0.902 236 K HN 0.441 nan 8.250 nan 0.000 0.478 237 R N 2.173 122.669 120.500 -0.008 0.000 2.623 237 R HA 0.002 4.342 4.340 0.000 0.000 0.271 237 R C 0.710 176.986 176.300 -0.040 0.000 1.043 237 R CA -0.088 56.001 56.100 -0.019 0.000 1.083 237 R CB 0.327 30.620 30.300 -0.011 0.000 0.974 237 R HN 0.427 nan 8.270 nan 0.000 0.436 238 R N 2.560 123.025 120.500 -0.057 0.000 2.605 238 R HA -0.039 4.301 4.340 0.000 0.000 0.271 238 R C -0.085 176.126 176.300 -0.149 0.000 1.418 238 R CA 0.046 56.089 56.100 -0.095 0.000 1.102 238 R CB -0.236 30.010 30.300 -0.089 0.000 1.131 238 R HN 0.683 nan 8.270 nan 0.000 0.554 239 T N 0.697 115.145 114.554 -0.177 0.000 2.923 239 T HA -0.025 4.325 4.350 0.000 0.000 0.304 239 T C -0.012 174.417 174.700 -0.452 0.000 1.044 239 T CA -0.183 61.768 62.100 -0.248 0.000 1.141 239 T CB 0.772 69.490 68.868 -0.250 0.000 1.023 239 T HN 0.383 nan 8.240 nan 0.000 0.533 240 S N 3.467 118.987 115.700 -0.300 0.000 2.433 240 S HA 0.522 4.992 4.470 0.000 0.000 0.310 240 S C -0.334 174.182 174.600 -0.139 0.000 1.097 240 S CA -0.760 57.276 58.200 -0.273 0.000 1.103 240 S CB 0.371 63.517 63.200 -0.091 0.000 0.992 240 S HN 0.641 nan 8.310 nan 0.000 0.469 241 F N 2.008 121.991 119.950 0.055 0.000 2.375 241 F HA 0.322 4.849 4.527 0.000 0.000 0.333 241 F C 1.729 177.608 175.800 0.132 0.000 1.104 241 F CA -0.926 57.147 58.000 0.121 0.000 1.149 241 F CB 0.786 39.814 39.000 0.047 0.000 1.190 241 F HN 0.479 nan 8.300 nan 0.000 0.533 242 T N 0.142 114.926 114.554 0.385 0.000 2.900 242 T HA 0.096 4.446 4.350 0.000 0.000 0.307 242 T C -1.989 172.814 174.700 0.171 0.000 1.065 242 T CA -1.414 60.808 62.100 0.204 0.000 1.105 242 T CB 1.198 70.148 68.868 0.137 0.000 0.979 242 T HN 0.277 nan 8.240 nan 0.000 0.544 243 P HA -0.140 nan 4.420 nan 0.000 0.213 243 P C 1.607 178.943 177.300 0.061 0.000 1.170 243 P CA 1.269 64.421 63.100 0.087 0.000 0.898 243 P CB -0.062 31.673 31.700 0.058 0.000 0.787 244 Q N -0.034 119.790 119.800 0.040 0.000 2.197 244 Q HA -0.146 4.194 4.340 0.000 0.000 0.207 244 Q C 2.204 178.198 176.000 -0.010 0.000 0.984 244 Q CA 1.998 57.808 55.803 0.011 0.000 0.869 244 Q CB -1.699 27.041 28.738 0.004 0.000 0.906 244 Q HN 0.214 nan 8.270 nan 0.000 0.426 245 A N 1.472 124.300 122.820 0.014 0.000 1.883 245 A HA -0.171 4.149 4.320 0.000 0.000 0.217 245 A C 2.148 179.623 177.584 -0.181 0.000 1.186 245 A CA 1.635 53.648 52.037 -0.040 0.000 0.624 245 A CB -0.960 18.109 19.000 0.115 0.000 0.822 245 A HN 0.598 nan 8.150 nan 0.000 0.444 246 I N -2.425 118.104 120.570 -0.069 0.000 2.756 246 I HA -0.131 4.039 4.170 0.000 0.000 0.262 246 I C 1.602 177.693 176.117 -0.044 0.000 1.225 246 I CA 2.188 63.460 61.300 -0.047 0.000 1.472 246 I CB -0.217 37.888 38.000 0.174 0.000 1.094 246 I HN 0.229 nan 8.210 nan 0.000 0.454 247 E N 1.575 121.752 120.200 -0.039 0.000 2.190 247 E HA 0.155 4.505 4.350 0.000 0.000 0.191 247 E C 2.282 178.839 176.600 -0.072 0.000 0.978 247 E CA 0.997 57.380 56.400 -0.029 0.000 0.839 247 E CB -0.092 29.603 29.700 -0.008 0.000 0.787 247 E HN 0.603 nan 8.360 nan 0.000 0.473 248 A N 0.304 123.062 122.820 -0.103 0.000 2.119 248 A HA -0.028 4.292 4.320 0.000 0.000 0.217 248 A C 1.942 179.451 177.584 -0.124 0.000 1.153 248 A CA 0.656 52.624 52.037 -0.115 0.000 0.692 248 A CB -0.284 18.678 19.000 -0.063 0.000 0.799 248 A HN 0.185 nan 8.150 nan 0.000 0.458 249 L N 0.059 121.096 121.223 -0.310 0.000 2.102 249 L HA -0.088 4.252 4.340 0.000 0.000 0.202 249 L C 1.976 178.604 176.870 -0.405 0.000 1.076 249 L CA 1.163 55.572 54.840 -0.718 0.000 0.761 249 L CB -0.341 40.692 42.059 -1.710 0.000 0.921 249 L HN 0.545 nan 8.230 nan 0.000 0.444 250 N N 0.293 118.947 118.700 -0.077 0.000 2.515 250 N HA -0.055 4.685 4.740 0.000 0.000 0.185 250 N C 1.544 177.171 175.510 0.195 0.000 1.109 250 N CA 0.766 53.954 53.050 0.231 0.000 0.903 250 N CB 0.117 38.738 38.487 0.223 0.000 0.969 250 N HN 0.253 nan 8.380 nan 0.000 0.450 251 A N 2.051 124.901 122.820 0.050 0.000 1.827 251 A HA -0.170 4.150 4.320 0.000 0.000 0.215 251 A C 1.799 179.412 177.584 0.048 0.000 1.212 251 A CA 1.107 53.124 52.037 -0.033 0.000 0.624 251 A CB -1.403 17.467 19.000 -0.217 0.000 0.853 251 A HN 0.243 nan 8.150 nan 0.000 0.450 252 Y N -1.722 118.660 120.300 0.137 0.000 2.181 252 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 252 Y C 2.212 178.332 175.900 0.365 0.000 1.179 252 Y CA 1.815 60.055 58.100 0.233 0.000 1.179 252 Y CB -0.567 38.097 38.460 0.339 0.000 0.973 252 Y HN 0.423 nan 8.280 nan 0.000 0.519 253 F N 0.946 121.182 119.950 0.477 0.000 2.250 253 F HA -0.209 4.318 4.527 0.000 0.000 0.301 253 F C 2.121 178.097 175.800 0.293 0.000 1.077 253 F CA 1.265 59.578 58.000 0.521 0.000 1.348 253 F CB -0.147 39.114 39.000 0.435 0.000 1.040 253 F HN 0.003 nan 8.300 nan 0.000 0.509 254 E N 0.774 121.121 120.200 0.245 0.000 1.998 254 E HA -0.200 4.150 4.350 0.000 0.000 0.196 254 E C 2.221 178.831 176.600 0.017 0.000 1.003 254 E CA 1.478 57.937 56.400 0.099 0.000 0.829 254 E CB -0.535 29.225 29.700 0.100 0.000 0.777 254 E HN 0.396 nan 8.360 nan 0.000 0.460 255 K N 0.463 120.888 120.400 0.043 0.000 1.978 255 K HA -0.126 4.194 4.320 0.000 0.000 0.214 255 K C 1.098 177.694 176.600 -0.007 0.000 1.049 255 K CA 1.024 57.322 56.287 0.019 0.000 0.939 255 K CB -0.163 32.358 32.500 0.035 0.000 0.721 255 K HN -0.065 nan 8.250 nan 0.000 0.441 256 N N 0.485 119.198 118.700 0.022 0.000 2.707 256 N HA 0.152 4.892 4.740 0.000 0.000 0.235 256 N C -2.507 172.947 175.510 -0.093 0.000 1.028 256 N CA -2.177 50.849 53.050 -0.041 0.000 0.906 256 N CB 1.409 39.875 38.487 -0.035 0.000 1.131 256 N HN -0.141 nan 8.380 nan 0.000 0.509 257 P HA 0.183 nan 4.420 nan 0.000 0.253 257 P C -0.243 176.952 177.300 -0.174 0.000 1.260 257 P CA 0.507 63.316 63.100 -0.484 0.000 0.800 257 P CB 0.328 31.639 31.700 -0.648 0.000 1.162 258 L N -1.083 120.040 121.223 -0.165 0.000 2.685 258 L HA 0.337 4.677 4.340 0.000 0.000 0.297 258 L C -2.565 174.193 176.870 -0.186 0.000 1.367 258 L CA -1.387 53.378 54.840 -0.125 0.000 0.703 258 L CB 1.051 43.068 42.059 -0.071 0.000 1.039 258 L HN -0.191 nan 8.230 nan 0.000 0.529 259 P HA 0.105 nan 4.420 nan 0.000 0.269 259 P C 0.025 177.211 177.300 -0.190 0.000 1.211 259 P CA 0.123 63.038 63.100 -0.308 0.000 0.781 259 P CB 0.457 31.843 31.700 -0.524 0.000 0.877 260 T N -2.488 111.986 114.554 -0.134 0.000 2.934 260 T HA 0.418 4.768 4.350 0.000 0.000 0.283 260 T C 1.650 176.304 174.700 -0.078 0.000 1.005 260 T CA -0.188 61.861 62.100 -0.085 0.000 1.041 260 T CB 1.127 69.959 68.868 -0.060 0.000 1.042 260 T HN 0.425 nan 8.240 nan 0.000 0.505 261 G N 0.439 109.210 108.800 -0.048 0.000 2.547 261 G HA2 -0.267 3.693 3.960 0.000 0.000 0.221 261 G HA3 -0.267 3.693 3.960 0.000 0.000 0.221 261 G C 1.729 176.605 174.900 -0.039 0.000 1.140 261 G CA 1.866 46.946 45.100 -0.033 0.000 0.760 261 G HN 1.183 nan 8.290 nan 0.000 0.583 262 Q N 1.093 120.869 119.800 -0.040 0.000 2.014 262 Q HA -0.181 4.159 4.340 0.000 0.000 0.207 262 Q C 2.431 178.399 176.000 -0.052 0.000 0.993 262 Q CA 2.366 58.146 55.803 -0.038 0.000 0.850 262 Q CB -1.016 27.702 28.738 -0.033 0.000 0.916 262 Q HN 0.876 nan 8.270 nan 0.000 0.417 263 E N -0.312 119.844 120.200 -0.073 0.000 2.150 263 E HA -0.056 4.294 4.350 0.000 0.000 0.193 263 E C 2.088 178.609 176.600 -0.133 0.000 0.985 263 E CA 1.099 57.441 56.400 -0.097 0.000 0.814 263 E CB -0.338 29.297 29.700 -0.108 0.000 0.752 263 E HN 0.654 nan 8.360 nan 0.000 0.466 264 I N 1.458 121.950 120.570 -0.130 0.000 2.286 264 I HA -0.203 3.967 4.170 0.000 0.000 0.248 264 I C 2.560 178.639 176.117 -0.064 0.000 1.115 264 I CA 1.408 62.638 61.300 -0.115 0.000 1.392 264 I CB -0.212 37.743 38.000 -0.075 0.000 1.065 264 I HN 0.184 nan 8.210 nan 0.000 0.418 265 T N 0.308 114.835 114.554 -0.044 0.000 3.072 265 T HA -0.028 4.322 4.350 0.000 0.000 0.266 265 T C 0.762 175.443 174.700 -0.031 0.000 1.127 265 T CA 0.530 62.617 62.100 -0.022 0.000 1.107 265 T CB -0.213 68.648 68.868 -0.012 0.000 0.910 265 T HN 0.347 nan 8.240 nan 0.000 0.513 269 K N 1.224 121.619 120.400 -0.007 0.000 2.057 269 K HA -0.152 4.168 4.320 0.000 0.000 0.207 269 K C 1.506 178.098 176.600 -0.013 0.000 1.049 269 K CA 1.985 58.268 56.287 -0.007 0.000 0.931 269 K CB -0.111 32.384 32.500 -0.008 0.000 0.714 269 K HN 0.799 nan 8.250 nan 0.000 0.440 270 E N -0.297 119.896 120.200 -0.011 0.000 2.476 270 E HA -0.028 4.322 4.350 0.000 0.000 0.191 270 E C 0.879 177.470 176.600 -0.015 0.000 1.064 270 E CA 0.253 56.652 56.400 -0.002 0.000 0.866 270 E CB 0.109 29.827 29.700 0.031 0.000 0.952 270 E HN 0.166 nan 8.360 nan 0.000 0.492 271 L N 0.517 121.718 121.223 -0.037 0.000 3.439 271 L HA 0.211 4.551 4.340 0.000 0.000 0.313 271 L C 0.110 176.838 176.870 -0.236 0.000 1.292 271 L CA -0.438 54.354 54.840 -0.080 0.000 1.020 271 L CB 0.447 42.505 42.059 -0.000 0.000 1.424 271 L HN 0.079 nan 8.230 nan 0.000 0.612 272 N N 0.987 119.576 118.700 -0.186 0.000 2.696 272 N HA -0.289 4.451 4.740 0.000 0.000 0.249 272 N C -1.119 174.200 175.510 -0.318 0.000 1.090 272 N CA 1.171 54.073 53.050 -0.246 0.000 0.716 272 N CB -1.019 37.289 38.487 -0.298 0.000 1.020 272 N HN 0.457 nan 8.380 nan 0.000 0.548 273 Y N -0.058 120.254 120.300 0.020 0.000 2.406 273 Y HA 0.199 4.749 4.550 0.000 0.000 0.340 273 Y C 0.242 176.166 175.900 0.039 0.000 0.975 273 Y CA -1.415 56.713 58.100 0.047 0.000 1.056 273 Y CB 1.086 39.575 38.460 0.047 0.000 1.210 273 Y HN 0.112 nan 8.280 nan 0.000 0.448 274 D N 1.325 121.866 120.400 0.234 0.000 2.419 274 D HA 0.008 4.648 4.640 0.000 0.000 0.236 274 D C 1.090 177.466 176.300 0.127 0.000 1.165 274 D CA -0.388 53.695 54.000 0.138 0.000 0.882 274 D CB 0.934 41.800 40.800 0.111 0.000 1.201 274 D HN 0.699 nan 8.370 nan 0.000 0.443 275 R N 1.030 121.582 120.500 0.087 0.000 2.096 275 R HA -0.196 4.144 4.340 0.000 0.000 0.235 275 R C 1.709 178.062 176.300 0.088 0.000 1.127 275 R CA 1.216 57.362 56.100 0.075 0.000 0.968 275 R CB -0.599 29.730 30.300 0.048 0.000 0.861 275 R HN 0.559 nan 8.270 nan 0.000 0.440 276 E N 1.661 121.910 120.200 0.082 0.000 2.097 276 E HA -0.156 4.194 4.350 0.000 0.000 0.196 276 E C 1.954 178.617 176.600 0.106 0.000 1.000 276 E CA 1.763 58.212 56.400 0.082 0.000 0.804 276 E CB -0.196 29.544 29.700 0.067 0.000 0.740 276 E HN 0.217 nan 8.360 nan 0.000 0.454 277 V N -0.138 119.845 119.914 0.116 0.000 2.255 277 V HA -0.277 3.843 4.120 0.000 0.000 0.247 277 V C 2.465 178.667 176.094 0.181 0.000 1.051 277 V CA 1.788 64.172 62.300 0.140 0.000 1.018 277 V CB -0.566 31.334 31.823 0.129 0.000 0.641 277 V HN 0.233 nan 8.190 nan 0.000 0.445 278 V N -0.137 119.865 119.914 0.148 0.000 2.407 278 V HA -0.255 3.865 4.120 0.000 0.000 0.248 278 V C 2.524 178.810 176.094 0.320 0.000 1.055 278 V CA 2.214 64.613 62.300 0.165 0.000 1.049 278 V CB -0.911 30.979 31.823 0.111 0.000 0.662 278 V HN 0.462 nan 8.190 nan 0.000 0.455 279 R N 0.273 120.918 120.500 0.241 0.000 2.080 279 R HA -0.147 4.193 4.340 0.000 0.000 0.236 279 R C 2.242 178.711 176.300 0.281 0.000 1.137 279 R CA 1.986 58.234 56.100 0.246 0.000 0.943 279 R CB -0.348 30.035 30.300 0.139 0.000 0.846 279 R HN 0.457 nan 8.270 nan 0.000 0.431 280 V N -0.377 119.664 119.914 0.213 0.000 2.490 280 V HA -0.245 3.875 4.120 0.000 0.000 0.250 280 V C 1.928 178.129 176.094 0.177 0.000 1.061 280 V CA 1.786 64.183 62.300 0.163 0.000 1.064 280 V CB -0.790 31.103 31.823 0.115 0.000 0.670 280 V HN 0.521 nan 8.190 nan 0.000 0.461 281 W N 0.428 121.763 121.300 0.058 0.000 2.335 281 W HA -0.240 4.420 4.660 0.000 0.000 0.311 281 W C 2.224 178.686 176.519 -0.094 0.000 1.213 281 W CA 1.849 59.169 57.345 -0.043 0.000 1.274 281 W CB -0.400 28.947 29.460 -0.188 0.000 1.148 281 W HN 0.220 nan 8.180 nan 0.000 0.498 282 F N 0.125 120.357 119.950 0.469 0.000 2.113 282 F HA -0.251 4.276 4.527 0.000 0.000 0.297 282 F C 3.031 178.924 175.800 0.155 0.000 1.103 282 F CA 2.069 60.320 58.000 0.419 0.000 1.248 282 F CB -1.235 38.020 39.000 0.425 0.000 0.999 282 F HN -0.108 nan 8.300 nan 0.000 0.475 283 S N 0.359 116.242 115.700 0.304 0.000 2.359 283 S HA -0.266 4.204 4.470 0.000 0.000 0.223 283 S C 2.146 176.761 174.600 0.026 0.000 1.039 283 S CA 1.942 60.235 58.200 0.156 0.000 1.042 283 S CB -0.548 62.721 63.200 0.115 0.000 0.915 283 S HN 0.343 nan 8.310 nan 0.000 0.439 284 N N 1.001 119.656 118.700 -0.075 0.000 2.223 284 N HA -0.035 4.705 4.740 0.000 0.000 0.185 284 N C 1.911 177.232 175.510 -0.314 0.000 1.016 284 N CA 0.669 53.609 53.050 -0.183 0.000 0.863 284 N CB -0.535 37.819 38.487 -0.222 0.000 0.983 284 N HN 0.271 nan 8.380 nan 0.000 0.429 285 R N 1.659 121.854 120.500 -0.509 0.000 2.092 285 R HA 0.089 4.429 4.340 0.000 0.000 0.231 285 R C 2.009 178.151 176.300 -0.264 0.000 1.119 285 R CA 0.955 56.624 56.100 -0.719 0.000 0.970 285 R CB -0.349 29.096 30.300 -1.425 0.000 0.864 285 R HN 0.289 nan 8.270 nan 0.000 0.440 286 R N -0.085 120.434 120.500 0.031 0.000 2.082 286 R HA -0.154 4.186 4.340 0.000 0.000 0.234 286 R C 2.308 178.648 176.300 0.067 0.000 1.136 286 R CA 1.769 57.982 56.100 0.188 0.000 0.935 286 R CB -0.459 29.966 30.300 0.209 0.000 0.842 286 R HN 0.354 nan 8.270 nan 0.000 0.430 287 Q N 0.505 120.310 119.800 0.009 0.000 2.061 287 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 287 Q C 1.850 177.834 176.000 -0.027 0.000 0.984 287 Q CA 2.433 58.232 55.803 -0.007 0.000 0.846 287 Q CB -0.128 28.598 28.738 -0.021 0.000 0.902 287 Q HN 0.482 nan 8.270 nan 0.000 0.421 288 T N -0.367 114.144 114.554 -0.071 0.000 2.822 288 T HA -0.141 4.209 4.350 0.000 0.000 0.270 288 T C 1.718 176.392 174.700 -0.043 0.000 1.064 288 T CA 0.901 62.953 62.100 -0.080 0.000 1.131 288 T CB -0.069 68.713 68.868 -0.143 0.000 0.858 288 T HN 0.149 nan 8.240 nan 0.000 0.483 289 L N 0.681 121.896 121.223 -0.014 0.000 2.375 289 L HA 0.264 4.604 4.340 0.000 0.000 0.215 289 L C 2.996 179.883 176.870 0.027 0.000 1.108 289 L CA 1.469 56.322 54.840 0.023 0.000 0.830 289 L CB -1.538 40.569 42.059 0.078 0.000 0.959 289 L HN 0.494 nan 8.230 nan 0.000 0.457 290 K N 0.106 120.521 120.400 0.025 0.000 2.555 290 K HA -0.051 4.269 4.320 0.000 0.000 0.193 290 K C 1.326 177.932 176.600 0.010 0.000 1.032 290 K CA 0.979 57.279 56.287 0.021 0.000 1.004 290 K CB -0.606 31.907 32.500 0.022 0.000 0.804 290 K HN 0.507 nan 8.250 nan 0.000 0.496 291 N N -0.500 118.201 118.700 0.003 0.000 2.445 291 N HA -0.016 4.724 4.740 0.000 0.000 0.204 291 N C 1.145 176.654 175.510 -0.002 0.000 1.098 291 N CA 0.962 54.010 53.050 -0.002 0.000 0.859 291 N CB 0.444 38.924 38.487 -0.011 0.000 1.249 291 N HN 0.564 nan 8.380 nan 0.000 0.462 292 T N 0.000 114.553 114.554 -0.001 0.000 3.816 292 T HA 0.000 4.350 4.350 0.000 0.000 0.228 292 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 292 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 292 T HN 0.000 nan 8.240 nan 0.000 0.658