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 1zuo_1_A DATA FIRST_RESID 201 DATA SEQUENCE GSVQASDRLM KELRDIYRSQ SYKTGIYSVE LINDSLYDWH VKLQKVDPDS DATA SEQUENCE PLHSDLQILK EKEGIEYILL NFSFKDNFPF DPPFVRVVLP VLSGGYVLGG DATA SEQUENCE GALCMELLTK QGWSSAYSIE SVIMQINATL VKGKARVQFG ANKNQYNLAR DATA SEQUENCE AQQSYNSIVQ IH 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 201 G HA2 0.000 nan 3.960 nan 0.000 0.244 201 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 201 G C 0.000 174.893 174.900 -0.012 0.000 0.946 201 G CA 0.000 44.910 45.100 -0.317 0.000 0.502 202 S N -1.624 114.166 115.700 0.151 0.000 2.579 202 S HA 0.563 5.033 4.470 -0.001 0.000 0.272 202 S C 0.594 175.288 174.600 0.156 0.000 1.141 202 S CA 0.216 58.496 58.200 0.133 0.000 0.843 202 S CB 1.565 64.835 63.200 0.118 0.000 1.122 202 S HN 1.107 nan 8.310 nan 0.000 0.468 203 V N 1.921 121.896 119.914 0.102 0.000 2.490 203 V HA -0.162 3.958 4.120 -0.001 0.000 0.250 203 V C 2.606 178.741 176.094 0.068 0.000 1.061 203 V CA 1.997 64.345 62.300 0.080 0.000 1.064 203 V CB -0.806 31.052 31.823 0.058 0.000 0.670 203 V HN 0.823 nan 8.190 nan 0.000 0.461 204 Q N -0.232 119.611 119.800 0.071 0.000 2.016 204 Q HA -0.120 4.220 4.340 -0.001 0.000 0.200 204 Q C 2.501 178.513 176.000 0.020 0.000 0.978 204 Q CA 1.868 57.693 55.803 0.036 0.000 0.833 204 Q CB -0.756 28.008 28.738 0.042 0.000 0.895 204 Q HN 0.620 nan 8.270 nan 0.000 0.427 205 A N 1.143 124.015 122.820 0.087 0.000 1.859 205 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 205 A C 2.513 180.121 177.584 0.041 0.000 1.198 205 A CA 2.175 54.306 52.037 0.157 0.000 0.629 205 A CB -0.830 18.388 19.000 0.363 0.000 0.830 205 A HN 0.341 nan 8.150 nan 0.000 0.446 206 S N -0.053 115.672 115.700 0.042 0.000 2.370 206 S HA -0.165 4.305 4.470 -0.001 0.000 0.226 206 S C 1.694 176.265 174.600 -0.048 0.000 1.033 206 S CA 1.418 59.578 58.200 -0.068 0.000 1.011 206 S CB -0.499 62.728 63.200 0.044 0.000 0.852 206 S HN 0.597 nan 8.310 nan 0.000 0.457 207 D N 0.769 121.166 120.400 -0.004 0.000 2.104 207 D HA -0.109 4.531 4.640 -0.001 0.000 0.194 207 D C 2.170 178.463 176.300 -0.011 0.000 0.994 207 D CA 1.041 55.038 54.000 -0.005 0.000 0.830 207 D CB -0.237 40.566 40.800 0.004 0.000 0.959 207 D HN 0.130 nan 8.370 nan 0.000 0.452 208 R N 0.684 121.181 120.500 -0.006 0.000 2.075 208 R HA 0.018 4.358 4.340 -0.001 0.000 0.232 208 R C 2.374 178.711 176.300 0.060 0.000 1.126 208 R CA 0.851 56.962 56.100 0.018 0.000 0.963 208 R CB -0.812 29.473 30.300 -0.026 0.000 0.858 208 R HN 0.182 nan 8.270 nan 0.000 0.435 209 L N -0.360 120.861 121.223 -0.004 0.000 2.046 209 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 209 L C 2.485 179.328 176.870 -0.045 0.000 1.077 209 L CA 1.594 56.361 54.840 -0.120 0.000 0.747 209 L CB -0.336 41.461 42.059 -0.436 0.000 0.896 209 L HN 0.250 nan 8.230 nan 0.000 0.432 210 M N -0.588 118.974 119.600 -0.063 0.000 2.108 210 M HA -0.264 4.215 4.480 -0.001 0.000 0.261 210 M C 2.377 178.662 176.300 -0.027 0.000 1.066 210 M CA 1.734 57.004 55.300 -0.049 0.000 1.107 210 M CB -0.387 32.189 32.600 -0.041 0.000 1.356 210 M HN 0.114 nan 8.290 nan 0.000 0.406 211 K N 0.281 120.677 120.400 -0.005 0.000 2.057 211 K HA -0.177 4.142 4.320 -0.001 0.000 0.207 211 K C 1.821 178.431 176.600 0.016 0.000 1.049 211 K CA 1.251 57.542 56.287 0.006 0.000 0.931 211 K CB 0.063 32.571 32.500 0.013 0.000 0.714 211 K HN 0.250 nan 8.250 nan 0.000 0.440 212 E N 1.022 121.255 120.200 0.054 0.000 2.038 212 E HA -0.206 4.143 4.350 -0.001 0.000 0.195 212 E C 2.203 178.802 176.600 -0.001 0.000 1.000 212 E CA 1.092 57.550 56.400 0.096 0.000 0.803 212 E CB -0.344 29.485 29.700 0.215 0.000 0.750 212 E HN 0.345 nan 8.360 nan 0.000 0.448 213 L N 0.552 121.723 121.223 -0.087 0.000 2.012 213 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 213 L C 2.905 179.577 176.870 -0.331 0.000 1.073 213 L CA 1.388 55.995 54.840 -0.388 0.000 0.748 213 L CB -0.494 41.340 42.059 -0.374 0.000 0.891 213 L HN 0.098 nan 8.230 nan 0.000 0.431 214 R N 0.185 120.620 120.500 -0.108 0.000 2.096 214 R HA -0.212 4.128 4.340 -0.001 0.000 0.240 214 R C 1.918 178.190 176.300 -0.046 0.000 1.139 214 R CA 2.203 58.285 56.100 -0.030 0.000 0.952 214 R CB -0.306 29.989 30.300 -0.009 0.000 0.854 214 R HN 0.393 nan 8.270 nan 0.000 0.436 215 D N 0.342 120.713 120.400 -0.047 0.000 2.117 215 D HA -0.158 4.482 4.640 -0.001 0.000 0.197 215 D C 1.993 178.264 176.300 -0.049 0.000 0.987 215 D CA 1.231 55.218 54.000 -0.021 0.000 0.829 215 D CB -0.247 40.560 40.800 0.013 0.000 0.961 215 D HN 0.304 nan 8.370 nan 0.000 0.460 216 I N 0.257 120.741 120.570 -0.142 0.000 2.127 216 I HA -0.320 3.850 4.170 -0.001 0.000 0.241 216 I C 2.099 178.022 176.117 -0.323 0.000 1.075 216 I CA 1.127 62.303 61.300 -0.205 0.000 1.334 216 I CB -0.244 37.531 38.000 -0.374 0.000 1.040 216 I HN 0.002 nan 8.210 nan 0.000 0.405 217 Y N 0.707 120.798 120.300 -0.348 0.000 2.497 217 Y HA -0.117 4.433 4.550 -0.001 0.000 0.292 217 Y C 2.252 178.022 175.900 -0.218 0.000 1.137 217 Y CA 0.894 58.683 58.100 -0.518 0.000 1.285 217 Y CB -0.503 37.702 38.460 -0.425 0.000 0.991 217 Y HN 0.126 nan 8.280 nan 0.000 0.556 218 R N -0.380 120.132 120.500 0.020 0.000 2.334 218 R HA 0.116 4.456 4.340 -0.001 0.000 0.216 218 R C 0.855 177.196 176.300 0.068 0.000 0.905 218 R CA 0.343 56.472 56.100 0.048 0.000 1.064 218 R CB 0.131 30.449 30.300 0.031 0.000 1.046 218 R HN 0.130 nan 8.270 nan 0.000 0.508 219 S N 0.031 115.781 115.700 0.085 0.000 2.592 219 S HA 0.084 4.553 4.470 -0.001 0.000 0.271 219 S C 0.974 175.650 174.600 0.127 0.000 1.326 219 S CA -0.767 57.500 58.200 0.112 0.000 1.024 219 S CB 1.574 64.866 63.200 0.153 0.000 0.921 219 S HN -0.031 nan 8.310 nan 0.000 0.527 220 Q N 1.619 121.477 119.800 0.098 0.000 2.079 220 Q HA -0.076 4.264 4.340 -0.001 0.000 0.200 220 Q C 2.620 178.657 176.000 0.061 0.000 0.974 220 Q CA 1.979 57.825 55.803 0.072 0.000 0.840 220 Q CB -1.097 27.674 28.738 0.056 0.000 0.898 220 Q HN 1.000 nan 8.270 nan 0.000 0.430 221 S N -0.251 115.510 115.700 0.102 0.000 2.370 221 S HA -0.222 4.248 4.470 -0.001 0.000 0.226 221 S C 2.000 176.524 174.600 -0.127 0.000 1.033 221 S CA 1.308 59.567 58.200 0.099 0.000 1.011 221 S CB -0.825 62.558 63.200 0.305 0.000 0.852 221 S HN 0.450 nan 8.310 nan 0.000 0.457 222 Y N 2.237 122.375 120.300 -0.271 0.000 2.200 222 Y HA 0.044 4.594 4.550 -0.000 0.000 0.290 222 Y C 2.511 178.269 175.900 -0.236 0.000 1.137 222 Y CA 1.766 59.581 58.100 -0.475 0.000 1.163 222 Y CB -0.364 37.946 38.460 -0.249 0.000 0.988 222 Y HN 0.159 nan 8.280 nan 0.000 0.518 223 K N -0.347 120.070 120.400 0.027 0.000 2.103 223 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 223 K C 1.710 178.240 176.600 -0.117 0.000 1.048 223 K CA 1.884 58.165 56.287 -0.009 0.000 0.930 223 K CB -0.376 32.156 32.500 0.054 0.000 0.716 223 K HN 0.500 nan 8.250 nan 0.000 0.444 224 T N -3.484 110.996 114.554 -0.124 0.000 3.188 224 T HA 0.224 4.574 4.350 -0.001 0.000 0.250 224 T C 0.976 175.579 174.700 -0.161 0.000 1.077 224 T CA 0.149 62.185 62.100 -0.107 0.000 0.967 224 T CB 0.274 69.111 68.868 -0.051 0.000 1.006 224 T HN 0.282 nan 8.240 nan 0.000 0.552 225 G N 1.529 110.150 108.800 -0.298 0.000 2.221 225 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.265 225 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.265 225 G C 0.642 175.407 174.900 -0.225 0.000 1.041 225 G CA 0.356 45.259 45.100 -0.328 0.000 0.807 225 G HN 0.603 nan 8.290 nan 0.000 0.502 226 I N -1.149 119.287 120.570 -0.223 0.000 2.315 226 I HA 0.082 4.252 4.170 -0.001 0.000 0.248 226 I C 1.296 177.454 176.117 0.068 0.000 1.117 226 I CA 1.707 62.993 61.300 -0.022 0.000 1.404 226 I CB -0.184 37.885 38.000 0.114 0.000 1.071 226 I HN 0.590 nan 8.210 nan 0.000 0.419 227 Y N -1.221 119.066 120.300 -0.023 0.000 2.638 227 Y HA 0.620 5.170 4.550 -0.001 0.000 0.335 227 Y C -0.612 175.266 175.900 -0.036 0.000 1.155 227 Y CA -1.758 56.345 58.100 0.005 0.000 1.046 227 Y CB 0.663 39.161 38.460 0.064 0.000 1.303 227 Y HN -0.133 nan 8.280 nan 0.000 0.460 228 S N 0.655 116.462 115.700 0.180 0.000 2.568 228 S HA 0.908 5.378 4.470 -0.001 0.000 0.293 228 S C -1.676 173.124 174.600 0.335 0.000 1.089 228 S CA -0.725 57.568 58.200 0.155 0.000 0.945 228 S CB 1.833 65.041 63.200 0.013 0.000 1.077 228 S HN 0.850 nan 8.310 nan 0.000 0.485 229 V N 1.867 122.001 119.914 0.366 0.000 2.638 229 V HA 0.685 4.805 4.120 -0.001 0.000 0.306 229 V C -1.029 175.140 176.094 0.125 0.000 1.052 229 V CA -0.526 61.872 62.300 0.164 0.000 0.885 229 V CB 1.763 33.521 31.823 -0.108 0.000 0.999 229 V HN 0.975 nan 8.190 nan 0.000 0.424 230 E N 3.614 123.855 120.200 0.068 0.000 2.356 230 E HA 0.535 4.884 4.350 -0.001 0.000 0.275 230 E C -1.265 175.300 176.600 -0.059 0.000 0.904 230 E CA -0.722 55.702 56.400 0.040 0.000 0.757 230 E CB 2.989 32.782 29.700 0.156 0.000 1.232 230 E HN 0.474 nan 8.360 nan 0.000 0.442 231 L N 2.055 123.205 121.223 -0.122 0.000 2.417 231 L HA 0.417 4.757 4.340 -0.001 0.000 0.268 231 L C 0.439 177.267 176.870 -0.070 0.000 1.158 231 L CA -0.473 54.304 54.840 -0.105 0.000 0.819 231 L CB 0.257 42.256 42.059 -0.099 0.000 1.112 231 L HN 0.351 nan 8.230 nan 0.000 0.458 232 I N 2.859 123.374 120.570 -0.091 0.000 2.331 232 I HA 0.163 4.332 4.170 -0.001 0.000 0.292 232 I C 0.588 176.706 176.117 0.002 0.000 0.998 232 I CA -0.267 60.963 61.300 -0.117 0.000 1.267 232 I CB 0.959 38.835 38.000 -0.207 0.000 1.386 232 I HN 0.726 nan 8.210 nan 0.000 0.476 233 N N 3.685 122.400 118.700 0.025 0.000 2.714 233 N HA -0.255 4.484 4.740 -0.001 0.000 0.250 233 N C 0.211 175.744 175.510 0.038 0.000 1.117 233 N CA 1.309 54.382 53.050 0.038 0.000 0.719 233 N CB -0.960 37.553 38.487 0.043 0.000 1.081 233 N HN 0.841 nan 8.380 nan 0.000 0.557 234 D N -1.621 118.796 120.400 0.028 0.000 2.837 234 D HA -0.193 4.446 4.640 -0.001 0.000 0.230 234 D C -0.840 175.490 176.300 0.049 0.000 1.152 234 D CA 1.401 55.415 54.000 0.023 0.000 0.736 234 D CB -1.053 39.758 40.800 0.019 0.000 1.084 234 D HN 0.506 nan 8.370 nan 0.000 0.429 235 S N -0.458 115.289 115.700 0.079 0.000 2.457 235 S HA 0.420 4.889 4.470 -0.001 0.000 0.289 235 S C 1.393 176.096 174.600 0.171 0.000 1.163 235 S CA -0.837 57.453 58.200 0.151 0.000 1.078 235 S CB 0.922 64.231 63.200 0.183 0.000 0.987 235 S HN 0.294 nan 8.310 nan 0.000 0.482 236 L N 4.394 125.696 121.223 0.131 0.000 2.265 236 L HA -0.037 4.302 4.340 -0.001 0.000 0.215 236 L C 0.804 177.695 176.870 0.034 0.000 1.117 236 L CA 1.144 55.986 54.840 0.003 0.000 0.782 236 L CB -0.264 41.657 42.059 -0.231 0.000 0.914 236 L HN 0.798 nan 8.230 nan 0.000 0.441 237 Y N -1.146 119.269 120.300 0.191 0.000 2.466 237 Y HA 0.084 4.634 4.550 -0.001 0.000 0.272 237 Y C -0.265 175.830 175.900 0.325 0.000 1.169 237 Y CA -0.355 57.870 58.100 0.208 0.000 1.285 237 Y CB 0.269 38.797 38.460 0.114 0.000 1.078 237 Y HN 0.146 nan 8.280 nan 0.000 0.523 238 D N -1.335 119.348 120.400 0.471 0.000 2.736 238 D HA 0.226 4.866 4.640 -0.001 0.000 0.243 238 D C -1.462 175.125 176.300 0.480 0.000 1.304 238 D CA -0.270 53.938 54.000 0.346 0.000 0.934 238 D CB 0.895 41.803 40.800 0.180 0.000 1.382 238 D HN -0.058 nan 8.370 nan 0.000 0.571 239 W N 1.460 122.804 121.300 0.073 0.000 2.702 239 W HA 0.333 4.992 4.660 -0.001 0.000 0.331 239 W C -0.052 176.468 176.519 0.002 0.000 1.049 239 W CA -0.801 56.547 57.345 0.005 0.000 1.230 239 W CB 0.648 30.124 29.460 0.027 0.000 1.408 239 W HN 0.325 nan 8.180 nan 0.000 0.492 240 H N 1.912 121.147 119.070 0.274 0.000 2.767 240 H HA 0.400 4.955 4.556 -0.001 0.000 0.316 240 H C -0.353 175.085 175.328 0.183 0.000 1.059 240 H CA -0.122 56.043 56.048 0.195 0.000 1.461 240 H CB 0.935 30.765 29.762 0.114 0.000 1.475 240 H HN 0.015 nan 8.280 nan 0.000 0.531 241 V N 5.335 125.441 119.914 0.320 0.000 2.443 241 V HA 0.191 4.311 4.120 -0.001 0.000 0.293 241 V C 0.038 176.257 176.094 0.207 0.000 1.021 241 V CA -0.879 61.557 62.300 0.227 0.000 0.848 241 V CB 1.642 33.537 31.823 0.120 0.000 0.998 241 V HN 0.615 nan 8.190 nan 0.000 0.424 242 K N 5.308 125.795 120.400 0.145 0.000 2.213 242 K HA 0.598 4.918 4.320 -0.001 0.000 0.270 242 K C -0.869 175.831 176.600 0.166 0.000 1.002 242 K CA -0.555 55.781 56.287 0.082 0.000 0.868 242 K CB 1.822 34.204 32.500 -0.197 0.000 1.093 242 K HN 0.534 nan 8.250 nan 0.000 0.454 243 L N 4.225 125.571 121.223 0.204 0.000 2.325 243 L HA 0.114 4.453 4.340 -0.001 0.000 0.284 243 L C 1.045 178.038 176.870 0.205 0.000 1.089 243 L CA 0.114 55.080 54.840 0.210 0.000 0.836 243 L CB 0.497 42.667 42.059 0.184 0.000 1.184 243 L HN 0.668 nan 8.230 nan 0.000 0.444 244 Q N 1.994 121.896 119.800 0.169 0.000 2.378 244 Q HA 0.161 4.501 4.340 -0.001 0.000 0.229 244 Q C -0.212 175.870 176.000 0.137 0.000 0.882 244 Q CA 0.433 56.322 55.803 0.144 0.000 0.936 244 Q CB 0.824 29.597 28.738 0.058 0.000 1.092 244 Q HN 0.502 nan 8.270 nan 0.000 0.535 245 K N 1.521 122.001 120.400 0.132 0.000 2.559 245 K HA 0.319 4.639 4.320 -0.001 0.000 0.249 245 K C -0.903 175.779 176.600 0.138 0.000 0.958 245 K CA -0.348 56.018 56.287 0.131 0.000 0.901 245 K CB 2.316 34.865 32.500 0.083 0.000 1.124 245 K HN -0.075 nan 8.250 nan 0.000 0.437 246 V N -1.534 118.483 119.914 0.172 0.000 2.975 246 V HA 0.395 4.515 4.120 -0.001 0.000 0.318 246 V C 0.153 176.305 176.094 0.097 0.000 1.077 246 V CA -0.925 61.460 62.300 0.141 0.000 1.000 246 V CB 1.598 33.511 31.823 0.151 0.000 1.066 246 V HN 0.665 nan 8.190 nan 0.000 0.452 247 D N 3.684 124.119 120.400 0.059 0.000 2.554 247 D HA 0.042 4.681 4.640 -0.001 0.000 0.251 247 D C -1.280 174.976 176.300 -0.074 0.000 1.213 247 D CA -1.084 52.917 54.000 0.002 0.000 0.900 247 D CB 1.449 42.262 40.800 0.022 0.000 1.135 247 D HN 0.564 nan 8.370 nan 0.000 0.522 248 P HA -0.080 nan 4.420 nan 0.000 0.230 248 P C 0.352 177.490 177.300 -0.271 0.000 1.158 248 P CA 0.588 63.348 63.100 -0.567 0.000 0.769 248 P CB 0.481 31.909 31.700 -0.453 0.000 0.807 249 D N -0.320 120.020 120.400 -0.100 0.000 2.354 249 D HA 0.001 4.641 4.640 -0.001 0.000 0.209 249 D C 0.901 177.216 176.300 0.025 0.000 1.015 249 D CA 0.458 54.444 54.000 -0.024 0.000 0.867 249 D CB 0.166 40.957 40.800 -0.015 0.000 0.933 249 D HN 0.269 nan 8.370 nan 0.000 0.520 250 S N 0.668 116.397 115.700 0.047 0.000 2.584 250 S HA 0.236 4.706 4.470 -0.001 0.000 0.273 250 S C -1.862 172.801 174.600 0.105 0.000 1.311 250 S CA -1.093 57.152 58.200 0.074 0.000 1.034 250 S CB 2.050 65.297 63.200 0.078 0.000 0.939 250 S HN -0.237 nan 8.310 nan 0.000 0.513 251 P HA -0.089 nan 4.420 nan 0.000 0.218 251 P C 1.571 178.926 177.300 0.093 0.000 1.148 251 P CA 0.344 63.494 63.100 0.083 0.000 0.822 251 P CB -0.022 31.715 31.700 0.061 0.000 0.784 252 L N -0.739 120.536 121.223 0.086 0.000 2.043 252 L HA -0.224 4.116 4.340 -0.001 0.000 0.212 252 L C 2.373 179.301 176.870 0.096 0.000 1.075 252 L CA 2.050 56.935 54.840 0.076 0.000 0.752 252 L CB -1.460 40.642 42.059 0.071 0.000 0.891 252 L HN 0.035 nan 8.230 nan 0.000 0.432 253 H N -1.582 117.515 119.070 0.045 0.000 2.321 253 H HA -0.148 4.408 4.556 -0.001 0.000 0.300 253 H C 2.499 177.858 175.328 0.052 0.000 1.087 253 H CA 1.927 58.003 56.048 0.047 0.000 1.319 253 H CB -0.183 29.604 29.762 0.042 0.000 1.379 253 H HN 0.454 nan 8.280 nan 0.000 0.501 254 S N -0.529 115.231 115.700 0.101 0.000 2.359 254 S HA -0.185 4.285 4.470 -0.001 0.000 0.224 254 S C 1.728 176.349 174.600 0.036 0.000 1.035 254 S CA 1.759 59.990 58.200 0.051 0.000 1.018 254 S CB -0.413 62.840 63.200 0.089 0.000 0.876 254 S HN 0.554 nan 8.310 nan 0.000 0.448 255 D N 1.115 121.567 120.400 0.088 0.000 2.144 255 D HA -0.044 4.596 4.640 -0.001 0.000 0.199 255 D C 1.858 178.249 176.300 0.152 0.000 0.984 255 D CA 0.875 54.991 54.000 0.194 0.000 0.834 255 D CB -0.379 40.501 40.800 0.133 0.000 0.955 255 D HN 0.399 nan 8.370 nan 0.000 0.465 256 L N 0.505 121.732 121.223 0.006 0.000 2.201 256 L HA -0.147 4.193 4.340 -0.001 0.000 0.212 256 L C 2.295 179.127 176.870 -0.064 0.000 1.105 256 L CA 0.654 55.467 54.840 -0.045 0.000 0.775 256 L CB -0.214 41.796 42.059 -0.081 0.000 0.913 256 L HN -0.030 nan 8.230 nan 0.000 0.440 257 Q N 0.059 119.797 119.800 -0.105 0.000 2.119 257 Q HA -0.103 4.237 4.340 -0.001 0.000 0.201 257 Q C 2.274 178.258 176.000 -0.027 0.000 0.972 257 Q CA 1.474 57.224 55.803 -0.089 0.000 0.847 257 Q CB -0.244 28.427 28.738 -0.111 0.000 0.903 257 Q HN 0.551 nan 8.270 nan 0.000 0.433 258 I N 0.248 120.827 120.570 0.014 0.000 2.202 258 I HA -0.257 3.913 4.170 -0.001 0.000 0.242 258 I C 2.213 178.364 176.117 0.056 0.000 1.091 258 I CA 0.605 61.902 61.300 -0.006 0.000 1.368 258 I CB -0.312 37.632 38.000 -0.093 0.000 1.058 258 I HN 0.123 nan 8.210 nan 0.000 0.410 259 L N 1.230 122.570 121.223 0.194 0.000 2.079 259 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 259 L C 2.487 179.369 176.870 0.020 0.000 1.081 259 L CA 1.872 56.807 54.840 0.158 0.000 0.752 259 L CB -0.609 41.499 42.059 0.082 0.000 0.896 259 L HN 0.122 nan 8.230 nan 0.000 0.433 260 K N -0.580 119.811 120.400 -0.015 0.000 2.026 260 K HA -0.272 4.047 4.320 -0.001 0.000 0.208 260 K C 2.110 178.698 176.600 -0.020 0.000 1.048 260 K CA 1.690 57.958 56.287 -0.033 0.000 0.929 260 K CB -0.113 32.367 32.500 -0.034 0.000 0.713 260 K HN 0.385 nan 8.250 nan 0.000 0.439 261 E N 1.032 121.221 120.200 -0.019 0.000 2.058 261 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 261 E C 1.699 178.286 176.600 -0.022 0.000 0.997 261 E CA 1.867 58.253 56.400 -0.024 0.000 0.801 261 E CB 0.102 29.780 29.700 -0.036 0.000 0.746 261 E HN 0.242 nan 8.360 nan 0.000 0.450 262 K N -0.538 119.852 120.400 -0.015 0.000 2.031 262 K HA -0.064 4.256 4.320 -0.001 0.000 0.205 262 K C 1.471 178.069 176.600 -0.003 0.000 1.049 262 K CA 1.650 57.933 56.287 -0.007 0.000 0.939 262 K CB 0.089 32.600 32.500 0.019 0.000 0.717 262 K HN 0.211 nan 8.250 nan 0.000 0.438 263 E N -1.740 118.456 120.200 -0.007 0.000 2.676 263 E HA 0.120 4.470 4.350 -0.001 0.000 0.225 263 E C 0.344 176.927 176.600 -0.029 0.000 0.944 263 E CA 0.327 56.716 56.400 -0.017 0.000 1.156 263 E CB 1.646 31.331 29.700 -0.026 0.000 1.117 263 E HN 0.389 nan 8.360 nan 0.000 0.523 264 G N 2.168 110.952 108.800 -0.028 0.000 2.148 264 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.254 264 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.254 264 G C 0.173 175.044 174.900 -0.047 0.000 0.981 264 G CA 0.244 45.332 45.100 -0.020 0.000 0.670 264 G HN 0.256 nan 8.290 nan 0.000 0.528 265 I N 0.835 121.329 120.570 -0.127 0.000 2.389 265 I HA 0.353 4.523 4.170 -0.001 0.000 0.288 265 I C 0.814 176.753 176.117 -0.297 0.000 0.999 265 I CA -0.577 60.519 61.300 -0.340 0.000 1.129 265 I CB 1.524 39.231 38.000 -0.489 0.000 1.288 265 I HN 0.363 nan 8.210 nan 0.000 0.444 266 E N 6.217 126.274 120.200 -0.239 0.000 2.624 266 E HA 0.136 4.486 4.350 -0.001 0.000 0.210 266 E C -0.872 175.723 176.600 -0.008 0.000 0.997 266 E CA -0.362 55.983 56.400 -0.092 0.000 0.999 266 E CB 0.353 30.051 29.700 -0.003 0.000 1.040 266 E HN 0.600 nan 8.360 nan 0.000 0.469 267 Y N -1.213 119.097 120.300 0.018 0.000 2.665 267 Y HA 0.678 5.228 4.550 -0.001 0.000 0.336 267 Y C -0.670 175.254 175.900 0.040 0.000 1.085 267 Y CA -2.011 56.111 58.100 0.037 0.000 1.096 267 Y CB 0.889 39.375 38.460 0.043 0.000 1.301 267 Y HN -0.193 nan 8.280 nan 0.000 0.493 268 I N 2.643 123.405 120.570 0.320 0.000 2.354 268 I HA 0.294 4.463 4.170 -0.001 0.000 0.292 268 I C -1.111 175.218 176.117 0.354 0.000 0.989 268 I CA -0.861 60.587 61.300 0.247 0.000 1.188 268 I CB 1.693 39.786 38.000 0.156 0.000 1.342 268 I HN 0.514 nan 8.210 nan 0.000 0.457 269 L N 8.335 129.765 121.223 0.345 0.000 2.257 269 L HA 0.515 4.855 4.340 -0.001 0.000 0.290 269 L C -0.766 176.236 176.870 0.220 0.000 1.044 269 L CA 0.084 55.098 54.840 0.290 0.000 0.810 269 L CB 0.526 42.768 42.059 0.305 0.000 1.193 269 L HN 0.428 nan 8.230 nan 0.000 0.425 270 L N 4.598 125.957 121.223 0.227 0.000 2.352 270 L HA 0.534 4.874 4.340 -0.001 0.000 0.269 270 L C 0.102 177.138 176.870 0.277 0.000 1.034 270 L CA -0.606 54.362 54.840 0.213 0.000 0.806 270 L CB 1.270 43.480 42.059 0.252 0.000 1.244 270 L HN 0.647 nan 8.230 nan 0.000 0.447 271 N N 0.925 119.738 118.700 0.188 0.000 2.372 271 N HA 0.397 5.136 4.740 -0.001 0.000 0.285 271 N C -1.789 173.784 175.510 0.105 0.000 1.008 271 N CA -0.410 52.762 53.050 0.205 0.000 0.880 271 N CB 1.323 39.892 38.487 0.136 0.000 1.239 271 N HN 0.255 nan 8.380 nan 0.000 0.484 272 F N 1.366 121.235 119.950 -0.134 0.000 2.436 272 F HA 0.328 4.855 4.527 -0.001 0.000 0.340 272 F C 0.602 176.091 175.800 -0.518 0.000 1.113 272 F CA -0.592 57.131 58.000 -0.460 0.000 1.022 272 F CB 1.700 40.312 39.000 -0.646 0.000 1.128 272 F HN 0.320 nan 8.300 nan 0.000 0.466 273 S N 3.454 118.854 115.700 -0.501 0.000 2.532 273 S HA 0.804 5.274 4.470 -0.001 0.000 0.299 273 S C -1.156 173.118 174.600 -0.543 0.000 1.105 273 S CA -0.636 57.362 58.200 -0.337 0.000 1.018 273 S CB 0.788 63.920 63.200 -0.113 0.000 1.021 273 S HN 0.299 nan 8.310 nan 0.000 0.483 274 F N 1.503 121.360 119.950 -0.154 0.000 2.507 274 F HA 0.627 5.154 4.527 -0.001 0.000 0.327 274 F C 0.835 176.664 175.800 0.049 0.000 1.068 274 F CA -0.893 56.998 58.000 -0.181 0.000 0.965 274 F CB 1.790 40.545 39.000 -0.409 0.000 1.192 274 F HN 0.453 nan 8.300 nan 0.000 0.476 275 K N 0.296 120.849 120.400 0.255 0.000 2.280 275 K HA 0.227 4.547 4.320 -0.001 0.000 0.234 275 K C -0.008 176.737 176.600 0.242 0.000 1.028 275 K CA -0.813 55.571 56.287 0.162 0.000 0.882 275 K CB 1.206 33.747 32.500 0.067 0.000 1.194 275 K HN 0.494 nan 8.250 nan 0.000 0.458 276 D N 0.743 121.205 120.400 0.103 0.000 2.158 276 D HA -0.173 4.466 4.640 -0.001 0.000 0.197 276 D C 1.167 177.580 176.300 0.189 0.000 0.995 276 D CA 1.631 55.703 54.000 0.120 0.000 0.846 276 D CB -0.060 40.761 40.800 0.036 0.000 0.941 276 D HN 0.383 nan 8.370 nan 0.000 0.456 277 N N -0.658 118.152 118.700 0.184 0.000 2.322 277 N HA -0.041 4.699 4.740 -0.001 0.000 0.194 277 N C -0.428 175.168 175.510 0.142 0.000 1.126 277 N CA -0.325 52.843 53.050 0.198 0.000 0.845 277 N CB -0.262 38.358 38.487 0.222 0.000 0.976 277 N HN -0.053 nan 8.380 nan 0.000 0.475 278 F N 1.684 121.649 119.950 0.024 0.000 2.602 278 F HA 0.194 4.721 4.527 -0.000 0.000 0.367 278 F C -1.510 174.129 175.800 -0.267 0.000 1.126 278 F CA -1.812 56.161 58.000 -0.045 0.000 1.321 278 F CB 0.894 39.924 39.000 0.050 0.000 1.094 278 F HN 0.127 nan 8.300 nan 0.000 0.594 279 P HA 0.058 nan 4.420 nan 0.000 0.254 279 P C 0.579 177.709 177.300 -0.282 0.000 1.494 279 P CA 0.457 62.752 63.100 -1.343 0.000 0.961 279 P CB -0.301 30.694 31.700 -1.176 0.000 1.493 280 F N -0.181 119.800 119.950 0.052 0.000 2.416 280 F HA 0.110 4.636 4.527 -0.001 0.000 0.296 280 F C 0.967 176.919 175.800 0.254 0.000 1.099 280 F CA 0.199 58.300 58.000 0.168 0.000 1.427 280 F CB -0.627 38.424 39.000 0.086 0.000 1.079 280 F HN -0.089 nan 8.300 nan 0.000 0.536 281 D N 1.553 122.109 120.400 0.260 0.000 2.185 281 D HA 0.244 4.884 4.640 -0.001 0.000 0.247 281 D C -2.394 173.713 176.300 -0.321 0.000 1.027 281 D CA -1.620 52.418 54.000 0.064 0.000 0.861 281 D CB 1.647 42.499 40.800 0.087 0.000 1.202 281 D HN -0.103 nan 8.370 nan 0.000 0.453 282 P HA 0.165 nan 4.420 nan 0.000 0.272 282 P C -2.519 174.382 177.300 -0.665 0.000 1.240 282 P CA -1.048 61.215 63.100 -1.393 0.000 0.791 282 P CB -0.267 30.902 31.700 -0.885 0.000 0.978 283 P HA 0.136 nan 4.420 nan 0.000 0.272 283 P C -0.740 176.165 177.300 -0.659 0.000 1.223 283 P CA 0.027 62.639 63.100 -0.814 0.000 0.784 283 P CB 0.278 31.309 31.700 -1.114 0.000 0.923 284 F N 2.567 122.080 119.950 -0.728 0.000 2.404 284 F HA 0.318 4.845 4.527 -0.001 0.000 0.358 284 F C -0.602 174.786 175.800 -0.687 0.000 1.120 284 F CA -0.253 57.360 58.000 -0.645 0.000 1.144 284 F CB 0.616 39.303 39.000 -0.522 0.000 1.133 284 F HN -0.031 nan 8.300 nan 0.000 0.495 285 V N 7.199 126.449 119.914 -1.107 0.000 2.495 285 V HA 0.625 4.745 4.120 -0.001 0.000 0.298 285 V C -0.597 175.018 176.094 -0.798 0.000 1.031 285 V CA -0.793 60.913 62.300 -0.989 0.000 0.871 285 V CB 1.776 32.912 31.823 -1.145 0.000 0.988 285 V HN 0.814 nan 8.190 nan 0.000 0.432 286 R N 2.653 122.861 120.500 -0.486 0.000 2.774 286 R HA 0.822 5.161 4.340 -0.001 0.000 0.272 286 R C -1.876 174.301 176.300 -0.204 0.000 1.000 286 R CA -0.847 55.038 56.100 -0.358 0.000 0.906 286 R CB 1.918 32.080 30.300 -0.229 0.000 1.227 286 R HN 0.300 nan 8.270 nan 0.000 0.468 287 V N 2.506 122.283 119.914 -0.229 0.000 2.498 287 V HA 0.080 4.200 4.120 -0.001 0.000 0.279 287 V C 1.088 177.200 176.094 0.031 0.000 1.048 287 V CA -0.329 61.920 62.300 -0.086 0.000 0.967 287 V CB 1.454 33.220 31.823 -0.095 0.000 0.988 287 V HN 0.725 nan 8.190 nan 0.000 0.473 288 V N 5.199 125.206 119.914 0.155 0.000 2.492 288 V HA 0.190 4.309 4.120 -0.001 0.000 0.241 288 V C 0.234 176.487 176.094 0.266 0.000 1.041 288 V CA 1.158 63.588 62.300 0.216 0.000 1.057 288 V CB 0.056 31.991 31.823 0.187 0.000 0.711 288 V HN 0.807 nan 8.190 nan 0.000 0.468 289 L N -3.273 118.077 121.223 0.210 0.000 2.671 289 L HA 0.746 5.085 4.340 -0.001 0.000 0.259 289 L C -3.174 173.749 176.870 0.088 0.000 1.021 289 L CA -1.742 53.171 54.840 0.122 0.000 0.871 289 L CB 1.295 43.386 42.059 0.054 0.000 1.472 289 L HN -0.187 nan 8.230 nan 0.000 0.410 290 P HA 0.248 nan 4.420 nan 0.000 0.279 290 P C -0.597 176.660 177.300 -0.071 0.000 1.282 290 P CA -0.384 62.666 63.100 -0.085 0.000 0.788 290 P CB 1.000 32.600 31.700 -0.167 0.000 1.139 291 V N 0.975 120.742 119.914 -0.246 0.000 2.572 291 V HA 0.080 4.200 4.120 -0.001 0.000 0.291 291 V C 0.744 176.763 176.094 -0.124 0.000 1.039 291 V CA 0.391 62.480 62.300 -0.350 0.000 1.055 291 V CB -0.386 31.133 31.823 -0.506 0.000 0.969 291 V HN 0.280 nan 8.190 nan 0.000 0.482 292 L N 4.359 125.620 121.223 0.064 0.000 2.341 292 L HA 0.719 5.059 4.340 -0.001 0.000 0.267 292 L C 0.028 176.918 176.870 0.033 0.000 1.009 292 L CA -0.439 54.415 54.840 0.023 0.000 0.819 292 L CB 2.406 44.499 42.059 0.057 0.000 1.323 292 L HN 0.732 nan 8.230 nan 0.000 0.425 293 S N -0.095 115.598 115.700 -0.013 0.000 2.532 293 S HA 0.925 5.395 4.470 -0.001 0.000 0.301 293 S C 0.084 174.665 174.600 -0.032 0.000 1.083 293 S CA -0.086 58.105 58.200 -0.015 0.000 1.025 293 S CB 1.888 65.073 63.200 -0.024 0.000 1.056 293 S HN 1.246 nan 8.310 nan 0.000 0.494 294 G N 1.192 109.958 108.800 -0.057 0.000 2.598 294 G HA2 0.271 4.231 3.960 -0.001 0.000 0.244 294 G HA3 0.271 4.231 3.960 -0.001 0.000 0.244 294 G C 0.845 175.685 174.900 -0.101 0.000 1.302 294 G CA 0.446 45.483 45.100 -0.105 0.000 0.903 294 G HN 2.508 nan 8.290 nan 0.000 0.575 295 G N -2.369 106.363 108.800 -0.114 0.000 2.187 295 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.261 295 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.261 295 G C 0.839 175.797 174.900 0.098 0.000 1.000 295 G CA 1.561 46.662 45.100 0.002 0.000 0.718 295 G HN 2.505 nan 8.290 nan 0.000 0.519 296 Y N -4.108 116.174 120.300 -0.031 0.000 4.490 296 Y HA -0.249 4.301 4.550 -0.000 0.000 0.233 296 Y C 1.152 177.013 175.900 -0.066 0.000 1.101 296 Y CA 0.685 58.755 58.100 -0.049 0.000 2.010 296 Y CB -2.038 36.389 38.460 -0.055 0.000 1.622 296 Y HN 0.494 nan 8.280 nan 0.000 0.675 297 V N 2.420 122.338 119.914 0.006 0.000 2.465 297 V HA 0.367 4.487 4.120 -0.001 0.000 0.279 297 V C 0.678 176.750 176.094 -0.038 0.000 1.045 297 V CA -0.787 61.494 62.300 -0.032 0.000 0.938 297 V CB 1.452 33.261 31.823 -0.023 0.000 0.986 297 V HN 0.183 nan 8.190 nan 0.000 0.467 298 L N 2.936 124.122 121.223 -0.061 0.000 2.376 298 L HA 0.674 5.014 4.340 -0.001 0.000 0.267 298 L C 1.184 178.040 176.870 -0.024 0.000 1.035 298 L CA -0.737 54.083 54.840 -0.033 0.000 0.800 298 L CB 0.716 42.760 42.059 -0.024 0.000 1.290 298 L HN 0.745 nan 8.230 nan 0.000 0.462 299 G N -0.874 107.939 108.800 0.022 0.000 2.353 299 G HA2 0.338 4.298 3.960 -0.001 0.000 0.239 299 G HA3 0.338 4.298 3.960 -0.001 0.000 0.239 299 G C 0.904 175.830 174.900 0.043 0.000 1.295 299 G CA 0.491 45.633 45.100 0.070 0.000 0.884 299 G HN 1.049 nan 8.290 nan 0.000 0.537 300 G N 0.571 109.442 108.800 0.118 0.000 2.225 300 G HA2 0.158 4.118 3.960 -0.001 0.000 0.254 300 G HA3 0.158 4.118 3.960 -0.001 0.000 0.254 300 G C 1.465 176.183 174.900 -0.303 0.000 0.988 300 G CA 0.997 46.135 45.100 0.064 0.000 0.625 300 G HN 2.671 nan 8.290 nan 0.000 0.527 301 G N -0.890 107.498 108.800 -0.686 0.000 2.144 301 G HA2 0.274 4.233 3.960 -0.001 0.000 0.218 301 G HA3 0.274 4.233 3.960 -0.001 0.000 0.218 301 G C 0.793 175.397 174.900 -0.494 0.000 0.988 301 G CA 1.028 45.469 45.100 -1.098 0.000 0.659 301 G HN 2.292 nan 8.290 nan 0.000 0.522 302 A N -0.279 122.366 122.820 -0.292 0.000 2.406 302 A HA 0.707 5.027 4.320 -0.001 0.000 0.243 302 A C 0.526 177.971 177.584 -0.231 0.000 1.082 302 A CA 0.253 52.135 52.037 -0.259 0.000 0.786 302 A CB 0.390 19.343 19.000 -0.078 0.000 1.029 302 A HN 0.922 nan 8.150 nan 0.000 0.495 303 L N 0.749 121.811 121.223 -0.267 0.000 2.317 303 L HA 0.361 4.700 4.340 -0.001 0.000 0.281 303 L C -0.396 176.421 176.870 -0.088 0.000 1.024 303 L CA -0.489 54.250 54.840 -0.167 0.000 0.810 303 L CB 1.734 43.660 42.059 -0.221 0.000 1.240 303 L HN 0.733 nan 8.230 nan 0.000 0.427 304 C N 5.847 125.141 119.300 -0.010 0.000 2.250 304 C HA 0.561 5.021 4.460 -0.001 0.000 0.380 304 C C 0.026 174.992 174.990 -0.041 0.000 1.075 304 C CA -0.506 58.508 59.018 -0.006 0.000 1.577 304 C CB -1.165 26.590 27.740 0.026 0.000 1.608 304 C HN 0.695 nan 8.230 nan 0.000 0.477 305 M N 3.201 122.741 119.600 -0.099 0.000 2.321 305 M HA 0.331 4.810 4.480 -0.001 0.000 0.315 305 M C 0.943 177.190 176.300 -0.088 0.000 1.052 305 M CA -0.445 54.756 55.300 -0.165 0.000 0.936 305 M CB 1.808 34.310 32.600 -0.164 0.000 1.639 305 M HN 0.347 nan 8.290 nan 0.000 0.433 306 E N 2.127 122.274 120.200 -0.089 0.000 2.118 306 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 306 E C 1.868 178.533 176.600 0.107 0.000 0.992 306 E CA 1.459 57.871 56.400 0.021 0.000 0.804 306 E CB -0.196 29.525 29.700 0.036 0.000 0.741 306 E HN 0.825 nan 8.360 nan 0.000 0.458 307 L N -1.434 119.838 121.223 0.083 0.000 2.261 307 L HA -0.084 4.256 4.340 -0.001 0.000 0.216 307 L C 1.905 178.977 176.870 0.337 0.000 1.114 307 L CA 1.226 56.192 54.840 0.210 0.000 0.777 307 L CB -0.341 41.746 42.059 0.046 0.000 0.910 307 L HN 0.003 nan 8.230 nan 0.000 0.440 308 L N 0.682 122.010 121.223 0.175 0.000 2.607 308 L HA 0.181 4.521 4.340 -0.001 0.000 0.228 308 L C 1.050 178.035 176.870 0.193 0.000 1.123 308 L CA 0.041 54.947 54.840 0.110 0.000 0.890 308 L CB -0.177 41.832 42.059 -0.084 0.000 1.103 308 L HN 0.466 nan 8.230 nan 0.000 0.468 309 T N -4.064 110.646 114.554 0.259 0.000 2.923 309 T HA 0.171 4.521 4.350 -0.001 0.000 0.281 309 T C 1.128 176.007 174.700 0.299 0.000 0.995 309 T CA -0.763 61.512 62.100 0.293 0.000 0.985 309 T CB 1.593 70.611 68.868 0.250 0.000 1.114 309 T HN 0.142 nan 8.240 nan 0.000 0.548 310 K N 0.118 120.672 120.400 0.257 0.000 2.148 310 K HA -0.168 4.151 4.320 -0.001 0.000 0.204 310 K C 1.786 178.504 176.600 0.197 0.000 1.050 310 K CA 1.168 57.592 56.287 0.228 0.000 0.942 310 K CB -0.289 32.314 32.500 0.171 0.000 0.724 310 K HN 0.466 nan 8.250 nan 0.000 0.446 311 Q N 0.841 120.739 119.800 0.162 0.000 2.084 311 Q HA -0.037 4.303 4.340 -0.001 0.000 0.202 311 Q C 2.223 178.308 176.000 0.143 0.000 0.978 311 Q CA 2.142 58.014 55.803 0.115 0.000 0.844 311 Q CB -0.472 28.308 28.738 0.070 0.000 0.898 311 Q HN 0.614 nan 8.270 nan 0.000 0.426 312 G N -1.571 107.354 108.800 0.208 0.000 2.833 312 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.210 312 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.210 312 G C -0.326 174.749 174.900 0.293 0.000 1.139 312 G CA -0.583 44.645 45.100 0.215 0.000 0.771 312 G HN 0.276 nan 8.290 nan 0.000 0.535 313 W N 2.173 123.568 121.300 0.159 0.000 2.210 313 W HA 0.535 5.195 4.660 -0.000 0.000 0.330 313 W C -0.785 175.743 176.519 0.015 0.000 1.334 313 W CA -0.051 57.398 57.345 0.173 0.000 1.227 313 W CB 1.016 30.566 29.460 0.151 0.000 1.178 313 W HN 0.038 nan 8.180 nan 0.000 0.560 314 S N 2.894 117.818 115.700 -1.293 0.000 2.538 314 S HA 0.213 4.683 4.470 -0.001 0.000 0.288 314 S C 0.838 174.415 174.600 -1.704 0.000 1.108 314 S CA -0.133 57.263 58.200 -1.340 0.000 0.971 314 S CB 1.588 64.062 63.200 -1.210 0.000 1.041 314 S HN 0.521 nan 8.310 nan 0.000 0.483 315 S N 3.420 118.593 115.700 -0.879 0.000 2.584 315 S HA -0.005 4.465 4.470 -0.001 0.000 0.240 315 S C 1.669 176.019 174.600 -0.417 0.000 0.975 315 S CA 0.673 58.583 58.200 -0.483 0.000 0.949 315 S CB -0.456 62.663 63.200 -0.136 0.000 0.761 315 S HN 0.920 nan 8.310 nan 0.000 0.536 316 A N 0.156 122.645 122.820 -0.552 0.000 2.119 316 A HA 0.190 4.510 4.320 -0.001 0.000 0.217 316 A C 0.256 177.709 177.584 -0.217 0.000 1.153 316 A CA 0.298 52.116 52.037 -0.365 0.000 0.692 316 A CB -0.550 18.216 19.000 -0.391 0.000 0.799 316 A HN 0.560 nan 8.150 nan 0.000 0.458 317 Y N 1.391 121.506 120.300 -0.308 0.000 2.335 317 Y HA 0.352 4.901 4.550 -0.000 0.000 0.331 317 Y C 1.193 177.085 175.900 -0.014 0.000 1.094 317 Y CA -1.179 56.812 58.100 -0.182 0.000 1.253 317 Y CB 0.350 38.639 38.460 -0.286 0.000 1.203 317 Y HN 0.244 nan 8.280 nan 0.000 0.508 318 S N 2.752 118.579 115.700 0.211 0.000 2.603 318 S HA 0.212 4.682 4.470 -0.001 0.000 0.268 318 S C 1.140 175.900 174.600 0.268 0.000 1.317 318 S CA -0.808 57.514 58.200 0.202 0.000 1.012 318 S CB 0.845 64.126 63.200 0.135 0.000 0.926 318 S HN 0.499 nan 8.310 nan 0.000 0.539 319 I N 1.165 121.909 120.570 0.290 0.000 2.361 319 I HA -0.129 4.040 4.170 -0.001 0.000 0.251 319 I C 2.609 178.803 176.117 0.128 0.000 1.133 319 I CA 1.421 62.881 61.300 0.267 0.000 1.413 319 I CB -1.660 36.479 38.000 0.231 0.000 1.073 319 I HN 0.960 nan 8.210 nan 0.000 0.424 320 E N 0.769 121.025 120.200 0.094 0.000 2.085 320 E HA -0.269 4.081 4.350 -0.001 0.000 0.194 320 E C 2.336 178.938 176.600 0.004 0.000 0.994 320 E CA 1.884 58.295 56.400 0.019 0.000 0.801 320 E CB 0.058 29.820 29.700 0.104 0.000 0.743 320 E HN 0.330 nan 8.360 nan 0.000 0.453 321 S N -0.621 115.112 115.700 0.054 0.000 2.402 321 S HA -0.098 4.371 4.470 -0.001 0.000 0.229 321 S C 1.985 176.575 174.600 -0.017 0.000 1.021 321 S CA 1.071 59.280 58.200 0.015 0.000 0.974 321 S CB -0.077 63.132 63.200 0.015 0.000 0.800 321 S HN 0.228 nan 8.310 nan 0.000 0.484 322 V N 1.959 121.907 119.914 0.056 0.000 2.307 322 V HA -0.126 3.994 4.120 -0.001 0.000 0.245 322 V C 2.266 178.403 176.094 0.073 0.000 1.045 322 V CA 1.914 64.269 62.300 0.092 0.000 1.024 322 V CB -0.618 31.369 31.823 0.274 0.000 0.651 322 V HN 0.504 nan 8.190 nan 0.000 0.449 323 I N -0.559 120.040 120.570 0.049 0.000 2.208 323 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 323 I C 2.512 178.586 176.117 -0.073 0.000 1.097 323 I CA 1.512 62.782 61.300 -0.051 0.000 1.363 323 I CB -0.334 37.398 38.000 -0.446 0.000 1.051 323 I HN 0.271 nan 8.210 nan 0.000 0.413 324 M N -0.576 118.980 119.600 -0.073 0.000 2.254 324 M HA -0.133 4.346 4.480 -0.001 0.000 0.265 324 M C 2.251 178.548 176.300 -0.005 0.000 1.066 324 M CA 1.404 56.698 55.300 -0.009 0.000 1.123 324 M CB -1.018 31.596 32.600 0.023 0.000 1.388 324 M HN 0.237 nan 8.290 nan 0.000 0.425 325 Q N 0.302 120.083 119.800 -0.031 0.000 2.119 325 Q HA 0.024 4.364 4.340 -0.001 0.000 0.201 325 Q C 2.167 178.144 176.000 -0.038 0.000 0.972 325 Q CA 1.238 57.010 55.803 -0.052 0.000 0.847 325 Q CB -0.380 28.295 28.738 -0.106 0.000 0.903 325 Q HN 0.538 nan 8.270 nan 0.000 0.433 326 I N 1.058 121.614 120.570 -0.022 0.000 2.252 326 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 326 I C 2.213 178.340 176.117 0.016 0.000 1.102 326 I CA 0.847 62.138 61.300 -0.015 0.000 1.385 326 I CB -0.276 37.721 38.000 -0.004 0.000 1.064 326 I HN 0.194 nan 8.210 nan 0.000 0.414 327 N N 1.433 120.153 118.700 0.034 0.000 2.069 327 N HA -0.191 4.549 4.740 -0.001 0.000 0.191 327 N C 1.837 177.378 175.510 0.051 0.000 1.031 327 N CA 2.054 55.139 53.050 0.059 0.000 0.852 327 N CB -0.167 38.367 38.487 0.079 0.000 1.018 327 N HN 0.353 nan 8.380 nan 0.000 0.423 328 A N -0.715 122.125 122.820 0.033 0.000 1.933 328 A HA -0.087 4.233 4.320 -0.001 0.000 0.218 328 A C 2.324 179.925 177.584 0.030 0.000 1.175 328 A CA 2.089 54.143 52.037 0.027 0.000 0.628 328 A CB -0.958 18.048 19.000 0.010 0.000 0.814 328 A HN 0.440 nan 8.150 nan 0.000 0.444 329 T N 0.238 114.800 114.554 0.014 0.000 2.896 329 T HA 0.042 4.392 4.350 -0.001 0.000 0.263 329 T C 1.789 176.558 174.700 0.114 0.000 1.050 329 T CA 1.041 63.150 62.100 0.016 0.000 1.140 329 T CB -0.312 68.502 68.868 -0.089 0.000 0.877 329 T HN 0.352 nan 8.240 nan 0.000 0.457 330 L N 0.800 122.078 121.223 0.092 0.000 2.013 330 L HA -0.126 4.214 4.340 -0.001 0.000 0.212 330 L C 2.622 179.549 176.870 0.095 0.000 1.073 330 L CA 1.110 56.013 54.840 0.104 0.000 0.753 330 L CB -0.761 41.342 42.059 0.073 0.000 0.890 330 L HN 0.150 nan 8.230 nan 0.000 0.432 331 V N -0.116 119.847 119.914 0.081 0.000 2.358 331 V HA -0.282 3.838 4.120 -0.001 0.000 0.246 331 V C 2.540 178.679 176.094 0.076 0.000 1.047 331 V CA 1.922 64.265 62.300 0.071 0.000 1.035 331 V CB -0.480 31.381 31.823 0.063 0.000 0.658 331 V HN 0.436 nan 8.190 nan 0.000 0.452 332 K N 0.679 121.132 120.400 0.089 0.000 2.063 332 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 332 K C 1.776 178.462 176.600 0.142 0.000 1.048 332 K CA 1.729 58.078 56.287 0.103 0.000 0.928 332 K CB -0.530 32.028 32.500 0.097 0.000 0.713 332 K HN 0.500 nan 8.250 nan 0.000 0.442 333 G N 0.330 109.251 108.800 0.201 0.000 3.181 333 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.219 333 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.219 333 G C -0.555 174.338 174.900 -0.011 0.000 1.182 333 G CA -0.133 45.032 45.100 0.108 0.000 0.791 333 G HN 0.365 nan 8.290 nan 0.000 0.537 334 K N -0.873 119.544 120.400 0.028 0.000 3.150 334 K HA -0.170 4.149 4.320 -0.001 0.000 0.267 334 K C 0.716 177.316 176.600 -0.001 0.000 1.028 334 K CA -0.016 56.278 56.287 0.011 0.000 0.753 334 K CB -1.727 30.770 32.500 -0.004 0.000 1.288 334 K HN 0.538 nan 8.250 nan 0.000 0.473 335 A N 1.487 124.316 122.820 0.014 0.000 2.540 335 A HA 0.255 4.574 4.320 -0.001 0.000 0.239 335 A C 0.382 177.968 177.584 0.003 0.000 1.061 335 A CA 0.373 52.414 52.037 0.007 0.000 0.758 335 A CB 0.365 19.381 19.000 0.026 0.000 0.991 335 A HN 0.294 nan 8.150 nan 0.000 0.502 336 R N 1.410 121.899 120.500 -0.018 0.000 2.744 336 R HA 0.474 4.814 4.340 -0.001 0.000 0.279 336 R C -1.127 175.111 176.300 -0.103 0.000 0.977 336 R CA -0.922 55.158 56.100 -0.032 0.000 0.906 336 R CB 1.392 31.686 30.300 -0.010 0.000 1.197 336 R HN 0.447 nan 8.270 nan 0.000 0.463 337 V N 2.757 122.546 119.914 -0.209 0.000 2.555 337 V HA 0.072 4.192 4.120 -0.001 0.000 0.286 337 V C 0.730 176.530 176.094 -0.490 0.000 1.044 337 V CA -0.075 61.954 62.300 -0.451 0.000 1.026 337 V CB 0.785 32.089 31.823 -0.865 0.000 0.981 337 V HN 0.480 nan 8.190 nan 0.000 0.480 338 Q N 3.630 123.212 119.800 -0.363 0.000 2.472 338 Q HA 0.260 4.600 4.340 -0.001 0.000 0.227 338 Q C 0.255 176.106 176.000 -0.250 0.000 1.156 338 Q CA -0.097 55.569 55.803 -0.229 0.000 0.924 338 Q CB 0.382 29.035 28.738 -0.142 0.000 1.354 338 Q HN 0.757 nan 8.270 nan 0.000 0.525 339 F N 0.145 120.069 119.950 -0.042 0.000 2.234 339 F HA -0.051 4.475 4.527 -0.001 0.000 0.299 339 F C 2.140 177.912 175.800 -0.047 0.000 1.087 339 F CA 0.878 58.851 58.000 -0.046 0.000 1.340 339 F CB 0.217 39.195 39.000 -0.038 0.000 1.031 339 F HN 0.600 nan 8.300 nan 0.000 0.500 340 G N -0.256 108.616 108.800 0.120 0.000 3.026 340 G HA2 0.252 4.212 3.960 -0.001 0.000 0.208 340 G HA3 0.252 4.212 3.960 -0.001 0.000 0.208 340 G C 0.459 175.360 174.900 0.001 0.000 1.169 340 G CA 0.238 45.369 45.100 0.052 0.000 0.788 340 G HN 0.335 nan 8.290 nan 0.000 0.533 341 A N 1.078 123.877 122.820 -0.036 0.000 2.454 341 A HA 0.312 4.631 4.320 -0.001 0.000 0.260 341 A C 0.575 178.106 177.584 -0.089 0.000 1.106 341 A CA -0.662 51.326 52.037 -0.082 0.000 0.780 341 A CB 0.103 19.014 19.000 -0.149 0.000 1.044 341 A HN 0.435 nan 8.150 nan 0.000 0.498 342 N N 3.116 121.770 118.700 -0.076 0.000 2.236 342 N HA -0.058 4.681 4.740 -0.001 0.000 0.274 342 N C -0.234 175.215 175.510 -0.101 0.000 1.339 342 N CA 0.672 53.681 53.050 -0.069 0.000 0.845 342 N CB 0.552 39.008 38.487 -0.051 0.000 1.091 342 N HN 0.559 nan 8.380 nan 0.000 0.489 343 K N 1.922 122.277 120.400 -0.076 0.000 2.258 343 K HA -0.014 4.306 4.320 -0.001 0.000 0.264 343 K C 0.804 177.370 176.600 -0.057 0.000 1.007 343 K CA -0.369 55.871 56.287 -0.079 0.000 0.941 343 K CB 0.357 32.829 32.500 -0.047 0.000 0.966 343 K HN 0.502 nan 8.250 nan 0.000 0.480 344 N N 1.362 120.033 118.700 -0.049 0.000 2.782 344 N HA -0.195 4.545 4.740 -0.001 0.000 0.251 344 N C 0.692 176.208 175.510 0.009 0.000 1.101 344 N CA 1.358 54.406 53.050 -0.003 0.000 0.764 344 N CB -0.887 37.608 38.487 0.013 0.000 1.122 344 N HN 0.730 nan 8.380 nan 0.000 0.561 345 Q N -2.238 117.541 119.800 -0.035 0.000 2.451 345 Q HA -0.008 4.332 4.340 -0.001 0.000 0.206 345 Q C -0.311 175.819 176.000 0.217 0.000 0.947 345 Q CA 0.672 56.494 55.803 0.031 0.000 0.937 345 Q CB 0.166 28.889 28.738 -0.026 0.000 1.025 345 Q HN 0.334 nan 8.270 nan 0.000 0.511 346 Y N 2.504 122.812 120.300 0.014 0.000 2.331 346 Y HA 0.439 4.988 4.550 -0.000 0.000 0.338 346 Y C -0.181 175.737 175.900 0.030 0.000 0.992 346 Y CA -1.835 56.278 58.100 0.021 0.000 1.121 346 Y CB 1.150 39.621 38.460 0.017 0.000 1.184 346 Y HN 0.335 nan 8.280 nan 0.000 0.469 347 N N 0.259 119.059 118.700 0.167 0.000 3.185 347 N HA 0.138 4.878 4.740 -0.001 0.000 0.238 347 N C -0.276 175.278 175.510 0.072 0.000 1.451 347 N CA -0.807 52.305 53.050 0.104 0.000 0.888 347 N CB 0.603 39.139 38.487 0.082 0.000 1.413 347 N HN 0.308 nan 8.380 nan 0.000 0.511 348 L N 0.372 121.626 121.223 0.051 0.000 2.013 348 L HA 0.035 4.375 4.340 -0.001 0.000 0.212 348 L C 2.192 179.053 176.870 -0.015 0.000 1.073 348 L CA 2.796 57.648 54.840 0.020 0.000 0.753 348 L CB -1.162 40.877 42.059 -0.034 0.000 0.890 348 L HN 0.843 nan 8.230 nan 0.000 0.432 349 A N -0.435 122.377 122.820 -0.012 0.000 1.865 349 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 349 A C 2.429 180.020 177.584 0.012 0.000 1.191 349 A CA 2.170 54.196 52.037 -0.018 0.000 0.623 349 A CB -0.610 18.387 19.000 -0.005 0.000 0.826 349 A HN 0.539 nan 8.150 nan 0.000 0.444 350 R N -0.764 119.760 120.500 0.040 0.000 2.090 350 R HA 0.019 4.359 4.340 -0.001 0.000 0.228 350 R C 2.493 178.835 176.300 0.070 0.000 1.110 350 R CA 1.026 57.160 56.100 0.056 0.000 0.973 350 R CB -0.430 29.914 30.300 0.074 0.000 0.869 350 R HN 0.521 nan 8.270 nan 0.000 0.440 351 A N 1.304 124.174 122.820 0.083 0.000 1.877 351 A HA -0.229 4.091 4.320 -0.001 0.000 0.216 351 A C 2.058 179.810 177.584 0.281 0.000 1.186 351 A CA 1.261 53.379 52.037 0.136 0.000 0.620 351 A CB -0.423 18.669 19.000 0.152 0.000 0.822 351 A HN 0.311 nan 8.150 nan 0.000 0.443 352 Q N -0.937 118.975 119.800 0.186 0.000 2.096 352 Q HA -0.278 4.062 4.340 -0.001 0.000 0.204 352 Q C 2.361 178.442 176.000 0.135 0.000 0.982 352 Q CA 1.847 57.692 55.803 0.070 0.000 0.850 352 Q CB -0.223 28.398 28.738 -0.194 0.000 0.901 352 Q HN 0.870 nan 8.270 nan 0.000 0.422 353 Q N 0.114 119.964 119.800 0.084 0.000 2.084 353 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 353 Q C 1.969 178.023 176.000 0.090 0.000 0.978 353 Q CA 1.660 57.505 55.803 0.071 0.000 0.844 353 Q CB 0.048 28.813 28.738 0.045 0.000 0.898 353 Q HN 0.230 nan 8.270 nan 0.000 0.426 354 S N -0.200 115.563 115.700 0.106 0.000 2.356 354 S HA -0.167 4.302 4.470 -0.001 0.000 0.223 354 S C 1.523 176.193 174.600 0.116 0.000 1.032 354 S CA 1.220 59.473 58.200 0.088 0.000 1.005 354 S CB -0.531 62.710 63.200 0.068 0.000 0.867 354 S HN 0.547 nan 8.310 nan 0.000 0.449 355 Y N 3.179 123.517 120.300 0.063 0.000 2.181 355 Y HA -0.173 4.377 4.550 -0.001 0.000 0.288 355 Y C 2.025 177.964 175.900 0.065 0.000 1.146 355 Y CA 1.577 59.722 58.100 0.075 0.000 1.164 355 Y CB -0.460 38.123 38.460 0.205 0.000 0.982 355 Y HN 0.182 nan 8.280 nan 0.000 0.515 356 N N -0.175 118.634 118.700 0.183 0.000 2.104 356 N HA -0.182 4.557 4.740 -0.001 0.000 0.190 356 N C 1.992 177.497 175.510 -0.008 0.000 1.024 356 N CA 1.634 54.723 53.050 0.066 0.000 0.853 356 N CB -0.650 37.889 38.487 0.085 0.000 1.008 356 N HN 0.313 nan 8.380 nan 0.000 0.424 357 S N 1.316 117.020 115.700 0.005 0.000 2.359 357 S HA -0.107 4.362 4.470 -0.001 0.000 0.224 357 S C 2.110 176.687 174.600 -0.038 0.000 1.035 357 S CA 1.199 59.394 58.200 -0.008 0.000 1.018 357 S CB -0.391 62.812 63.200 0.005 0.000 0.876 357 S HN 0.563 nan 8.310 nan 0.000 0.448 358 I N 1.033 121.555 120.570 -0.079 0.000 2.286 358 I HA -0.107 4.063 4.170 -0.001 0.000 0.248 358 I C 2.294 178.357 176.117 -0.091 0.000 1.115 358 I CA 1.338 62.573 61.300 -0.108 0.000 1.392 358 I CB -0.920 36.974 38.000 -0.176 0.000 1.065 358 I HN 0.236 nan 8.210 nan 0.000 0.418 359 V N -0.067 119.750 119.914 -0.162 0.000 2.594 359 V HA -0.232 3.888 4.120 -0.001 0.000 0.253 359 V C 2.283 178.362 176.094 -0.026 0.000 1.069 359 V CA 1.770 64.012 62.300 -0.096 0.000 1.082 359 V CB -1.122 30.619 31.823 -0.136 0.000 0.680 359 V HN 0.614 nan 8.190 nan 0.000 0.469 360 Q N 0.772 120.558 119.800 -0.023 0.000 2.230 360 Q HA 0.109 4.449 4.340 -0.001 0.000 0.202 360 Q C 1.962 177.964 176.000 0.004 0.000 0.963 360 Q CA 1.967 57.766 55.803 -0.008 0.000 0.866 360 Q CB -0.072 28.663 28.738 -0.006 0.000 0.931 360 Q HN 0.978 nan 8.270 nan 0.000 0.452 361 I N -3.971 116.610 120.570 0.018 0.000 4.081 361 I HA 0.292 4.462 4.170 -0.001 0.000 0.333 361 I C 0.576 176.741 176.117 0.081 0.000 1.413 361 I CA -0.461 60.859 61.300 0.034 0.000 1.110 361 I CB 0.286 38.301 38.000 0.025 0.000 1.082 361 I HN -0.020 nan 8.210 nan 0.000 0.402 362 H N 0.000 119.044 119.070 -0.043 0.000 2.539 362 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 362 H CA 0.000 56.024 56.048 -0.040 0.000 1.023 362 H CB 0.000 29.726 29.762 -0.061 0.000 1.292 362 H HN 0.000 nan 8.280 nan 0.000 0.496