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 3mvc_1_A DATA FIRST_RESID 195 DATA SEQUENCE LHLTQPQILF VRKTWNHARN QGALEPAISI FRNSFFKNPE IRQMIMFGTK DATA SEQUENCE NEGHERLKKH AQLFTVLMDD LIANLDSPSA TVAGLREAGE KHVWPTRNQY DATA SEQUENCE GCPFHAHLLD QFATAMIERT LEWXXXXDRT ETTQRGWTKI VLFVTEQLKE DATA SEQUENCE GFQDEQKRAR R 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 195 L HA 0.000 nan 4.340 nan 0.000 0.249 195 L C 0.000 176.495 176.870 -0.625 0.000 1.165 195 L CA 0.000 54.491 54.840 -0.582 0.000 0.813 195 L CB 0.000 41.634 42.059 -0.708 0.000 0.961 196 H N 3.653 122.652 119.070 -0.118 0.000 2.380 196 H HA 0.427 4.983 4.556 0.000 0.000 0.231 196 H C -0.885 174.395 175.328 -0.080 0.000 1.415 196 H CA -0.498 55.499 56.048 -0.084 0.000 1.433 196 H CB 0.840 30.572 29.762 -0.050 0.000 1.544 196 H HN 0.159 nan 8.280 nan 0.000 0.503 197 L N 1.923 123.127 121.223 -0.032 0.000 2.350 197 L HA 0.236 4.576 4.340 0.000 0.000 0.275 197 L C 1.018 177.873 176.870 -0.024 0.000 1.099 197 L CA -0.239 54.575 54.840 -0.043 0.000 0.808 197 L CB 1.050 43.048 42.059 -0.102 0.000 1.149 197 L HN 0.537 nan 8.230 nan 0.000 0.442 198 T N -0.700 113.843 114.554 -0.019 0.000 2.813 198 T HA 0.098 4.448 4.350 0.000 0.000 0.297 198 T C 0.818 175.504 174.700 -0.024 0.000 1.036 198 T CA -0.368 61.722 62.100 -0.017 0.000 1.044 198 T CB 0.818 69.676 68.868 -0.016 0.000 0.993 198 T HN 0.581 nan 8.240 nan 0.000 0.535 199 Q N 1.193 120.983 119.800 -0.018 0.000 2.084 199 Q HA 0.042 4.382 4.340 0.000 0.000 0.202 199 Q C -0.830 175.167 176.000 -0.005 0.000 0.978 199 Q CA 1.771 57.565 55.803 -0.016 0.000 0.844 199 Q CB -1.600 27.131 28.738 -0.011 0.000 0.898 199 Q HN 0.636 nan 8.270 nan 0.000 0.426 200 P HA -0.131 nan 4.420 nan 0.000 0.217 200 P C 0.803 178.123 177.300 0.035 0.000 1.150 200 P CA 1.410 64.519 63.100 0.015 0.000 0.832 200 P CB -0.033 31.664 31.700 -0.005 0.000 0.787 201 Q N -0.832 118.971 119.800 0.005 0.000 2.084 201 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 201 Q C 2.178 178.167 176.000 -0.018 0.000 0.978 201 Q CA 1.186 56.993 55.803 0.007 0.000 0.844 201 Q CB -0.570 28.148 28.738 -0.033 0.000 0.898 201 Q HN 0.273 nan 8.270 nan 0.000 0.426 202 I N 0.503 121.044 120.570 -0.047 0.000 2.226 202 I HA -0.304 3.866 4.170 0.000 0.000 0.245 202 I C 2.117 178.207 176.117 -0.045 0.000 1.100 202 I CA 1.083 62.333 61.300 -0.083 0.000 1.374 202 I CB -0.218 37.738 38.000 -0.073 0.000 1.057 202 I HN 0.227 nan 8.210 nan 0.000 0.413 203 L N -0.466 120.765 121.223 0.013 0.000 2.046 203 L HA -0.245 4.096 4.340 0.000 0.000 0.208 203 L C 2.570 179.496 176.870 0.092 0.000 1.077 203 L CA 1.415 56.283 54.840 0.047 0.000 0.747 203 L CB -0.624 41.472 42.059 0.062 0.000 0.896 203 L HN 0.211 nan 8.230 nan 0.000 0.432 204 F N 0.038 119.975 119.950 -0.021 0.000 2.146 204 F HA -0.153 4.374 4.527 0.000 0.000 0.298 204 F C 2.248 178.074 175.800 0.045 0.000 1.096 204 F CA 1.259 59.275 58.000 0.026 0.000 1.275 204 F CB -0.256 38.757 39.000 0.021 0.000 1.008 204 F HN -0.278 nan 8.300 nan 0.000 0.480 205 V N 0.871 120.685 119.914 -0.167 0.000 2.343 205 V HA -0.285 3.835 4.120 0.000 0.000 0.247 205 V C 2.523 178.552 176.094 -0.109 0.000 1.051 205 V CA 2.231 64.240 62.300 -0.485 0.000 1.036 205 V CB -0.586 30.725 31.823 -0.853 0.000 0.654 205 V HN 0.269 nan 8.190 nan 0.000 0.451 206 R N -0.211 120.253 120.500 -0.060 0.000 2.092 206 R HA -0.152 4.188 4.340 0.000 0.000 0.231 206 R C 2.417 178.789 176.300 0.120 0.000 1.119 206 R CA 1.532 57.671 56.100 0.066 0.000 0.970 206 R CB -0.290 30.024 30.300 0.024 0.000 0.864 206 R HN 0.454 nan 8.270 nan 0.000 0.440 207 K N 0.465 120.893 120.400 0.046 0.000 2.026 207 K HA -0.133 4.187 4.320 0.000 0.000 0.208 207 K C 1.997 178.633 176.600 0.059 0.000 1.048 207 K CA 1.996 58.306 56.287 0.038 0.000 0.929 207 K CB -0.046 32.461 32.500 0.012 0.000 0.713 207 K HN 0.249 nan 8.250 nan 0.000 0.439 208 T N -1.569 113.003 114.554 0.030 0.000 2.857 208 T HA -0.173 4.177 4.350 0.000 0.000 0.266 208 T C 1.756 176.623 174.700 0.277 0.000 1.048 208 T CA 0.740 62.935 62.100 0.159 0.000 1.139 208 T CB -0.707 68.255 68.868 0.156 0.000 0.874 208 T HN 0.508 nan 8.240 nan 0.000 0.455 209 W N 2.646 124.074 121.300 0.214 0.000 2.355 209 W HA -0.168 4.492 4.660 0.000 0.000 0.309 209 W C 1.581 178.026 176.519 -0.123 0.000 1.206 209 W CA 1.477 58.845 57.345 0.038 0.000 1.284 209 W CB -0.450 29.143 29.460 0.222 0.000 1.145 209 W HN 0.332 nan 8.180 nan 0.000 0.502 210 N N -0.860 117.835 118.700 -0.009 0.000 2.244 210 N HA -0.236 4.505 4.740 0.000 0.000 0.183 210 N C 1.573 176.968 175.510 -0.192 0.000 1.016 210 N CA 1.613 54.573 53.050 -0.150 0.000 0.866 210 N CB -0.618 37.874 38.487 0.009 0.000 0.980 210 N HN 0.215 nan 8.380 nan 0.000 0.430 211 H N 0.521 119.476 119.070 -0.192 0.000 2.353 211 H HA 0.084 4.641 4.556 0.000 0.000 0.300 211 H C 1.936 177.073 175.328 -0.319 0.000 1.090 211 H CA 1.750 57.687 56.048 -0.185 0.000 1.327 211 H CB -0.192 29.515 29.762 -0.091 0.000 1.383 211 H HN 0.214 nan 8.280 nan 0.000 0.508 212 A N 1.068 123.554 122.820 -0.557 0.000 1.933 212 A HA -0.138 4.182 4.320 0.000 0.000 0.218 212 A C 2.287 179.386 177.584 -0.809 0.000 1.175 212 A CA 1.337 52.837 52.037 -0.895 0.000 0.628 212 A CB -0.313 17.641 19.000 -1.743 0.000 0.814 212 A HN 0.363 nan 8.150 nan 0.000 0.444 213 R N 0.175 120.179 120.500 -0.826 0.000 2.189 213 R HA -0.046 4.294 4.340 0.000 0.000 0.223 213 R C 0.911 176.960 176.300 -0.418 0.000 1.092 213 R CA 0.889 56.594 56.100 -0.659 0.000 0.989 213 R CB -0.703 29.204 30.300 -0.656 0.000 0.876 213 R HN 0.500 nan 8.270 nan 0.000 0.457 214 N N 1.411 119.868 118.700 -0.405 0.000 2.520 214 N HA -0.110 4.630 4.740 0.000 0.000 0.185 214 N C 1.342 176.689 175.510 -0.271 0.000 1.068 214 N CA 0.740 53.607 53.050 -0.305 0.000 0.911 214 N CB 0.019 38.315 38.487 -0.317 0.000 0.961 214 N HN 0.430 nan 8.380 nan 0.000 0.446 215 Q N -0.680 118.936 119.800 -0.306 0.000 2.378 215 Q HA 0.228 4.568 4.340 0.000 0.000 0.205 215 Q C 0.639 176.546 176.000 -0.154 0.000 0.954 215 Q CA 0.537 56.208 55.803 -0.220 0.000 0.901 215 Q CB 0.454 29.058 28.738 -0.222 0.000 0.981 215 Q HN 0.261 nan 8.270 nan 0.000 0.483 216 G N -1.527 107.175 108.800 -0.163 0.000 2.347 216 G HA2 0.275 4.235 3.960 0.000 0.000 0.303 216 G HA3 0.275 4.235 3.960 0.000 0.000 0.303 216 G C -0.134 174.702 174.900 -0.106 0.000 1.481 216 G CA -0.504 44.531 45.100 -0.109 0.000 0.914 216 G HN -0.033 nan 8.290 nan 0.000 0.638 217 A N -0.450 122.330 122.820 -0.066 0.000 1.892 217 A HA 0.038 4.358 4.320 0.000 0.000 0.218 217 A C 1.990 179.553 177.584 -0.035 0.000 1.188 217 A CA 2.063 54.071 52.037 -0.048 0.000 0.631 217 A CB -0.450 18.536 19.000 -0.022 0.000 0.822 217 A HN 0.967 nan 8.150 nan 0.000 0.447 218 L N -0.329 120.887 121.223 -0.012 0.000 2.791 218 L HA 0.204 4.544 4.340 0.000 0.000 0.239 218 L C -0.268 176.618 176.870 0.026 0.000 1.203 218 L CA -0.364 54.495 54.840 0.032 0.000 1.002 218 L CB -0.012 42.084 42.059 0.063 0.000 1.295 218 L HN 0.231 nan 8.230 nan 0.000 0.504 219 E N 1.200 121.362 120.200 -0.063 0.000 2.212 219 E HA 0.283 4.633 4.350 0.000 0.000 0.270 219 E C -1.837 174.582 176.600 -0.302 0.000 0.956 219 E CA -1.993 54.337 56.400 -0.117 0.000 0.825 219 E CB 1.688 31.302 29.700 -0.143 0.000 1.167 219 E HN -0.160 nan 8.360 nan 0.000 0.400 220 P HA 0.076 nan 4.420 nan 0.000 0.257 220 P C 0.777 178.168 177.300 0.151 0.000 1.281 220 P CA 0.287 63.316 63.100 -0.119 0.000 0.826 220 P CB 0.300 31.869 31.700 -0.218 0.000 1.237 221 A N 1.240 124.206 122.820 0.242 0.000 1.892 221 A HA -0.194 4.126 4.320 0.000 0.000 0.218 221 A C 2.166 180.016 177.584 0.443 0.000 1.188 221 A CA 1.458 53.795 52.037 0.501 0.000 0.631 221 A CB -1.345 18.028 19.000 0.621 0.000 0.822 221 A HN 0.070 nan 8.150 nan 0.000 0.447 222 I N 0.880 121.616 120.570 0.277 0.000 2.208 222 I HA -0.230 3.940 4.170 0.000 0.000 0.245 222 I C 2.900 179.099 176.117 0.136 0.000 1.097 222 I CA 2.128 63.552 61.300 0.208 0.000 1.363 222 I CB -1.347 36.724 38.000 0.119 0.000 1.051 222 I HN 0.582 nan 8.210 nan 0.000 0.413 223 S N 0.946 116.706 115.700 0.101 0.000 2.402 223 S HA -0.108 4.362 4.470 0.000 0.000 0.229 223 S C 2.041 176.634 174.600 -0.013 0.000 1.021 223 S CA 0.774 59.001 58.200 0.044 0.000 0.974 223 S CB -0.733 62.508 63.200 0.067 0.000 0.800 223 S HN 0.411 nan 8.310 nan 0.000 0.484 224 I N 0.128 120.707 120.570 0.016 0.000 2.202 224 I HA -0.071 4.099 4.170 0.000 0.000 0.242 224 I C 2.222 178.114 176.117 -0.374 0.000 1.091 224 I CA 1.370 62.556 61.300 -0.191 0.000 1.368 224 I CB -0.455 37.444 38.000 -0.169 0.000 1.058 224 I HN 0.194 nan 8.210 nan 0.000 0.410 225 F N 1.043 120.856 119.950 -0.228 0.000 2.126 225 F HA -0.200 4.327 4.527 0.000 0.000 0.299 225 F C 2.701 177.934 175.800 -0.946 0.000 1.096 225 F CA 1.521 59.279 58.000 -0.403 0.000 1.255 225 F CB -0.471 38.361 39.000 -0.279 0.000 0.997 225 F HN -0.117 nan 8.300 nan 0.000 0.479 226 R N -0.323 119.868 120.500 -0.515 0.000 2.096 226 R HA -0.182 4.159 4.340 0.000 0.000 0.235 226 R C 1.941 178.108 176.300 -0.221 0.000 1.127 226 R CA 1.432 57.241 56.100 -0.485 0.000 0.968 226 R CB -0.558 29.678 30.300 -0.107 0.000 0.861 226 R HN 0.183 nan 8.270 nan 0.000 0.440 227 N N 0.247 118.840 118.700 -0.177 0.000 2.244 227 N HA -0.136 4.604 4.740 0.000 0.000 0.183 227 N C 1.632 177.132 175.510 -0.017 0.000 1.016 227 N CA 1.631 54.641 53.050 -0.066 0.000 0.866 227 N CB -0.050 38.363 38.487 -0.124 0.000 0.980 227 N HN 0.183 nan 8.380 nan 0.000 0.430 228 S N -0.689 114.914 115.700 -0.162 0.000 2.399 228 S HA -0.085 4.385 4.470 0.000 0.000 0.231 228 S C 1.796 176.508 174.600 0.187 0.000 1.022 228 S CA 0.577 58.752 58.200 -0.042 0.000 0.983 228 S CB -0.704 62.472 63.200 -0.040 0.000 0.803 228 S HN 0.169 nan 8.310 nan 0.000 0.480 229 F N 1.404 121.420 119.950 0.110 0.000 2.171 229 F HA 0.104 4.631 4.527 0.000 0.000 0.300 229 F C 2.073 177.941 175.800 0.113 0.000 1.090 229 F CA -0.097 57.967 58.000 0.106 0.000 1.293 229 F CB -1.552 37.517 39.000 0.116 0.000 1.013 229 F HN 0.323 nan 8.300 nan 0.000 0.486 230 F N 1.337 121.397 119.950 0.183 0.000 2.113 230 F HA -0.143 4.384 4.527 0.000 0.000 0.297 230 F C 2.211 178.044 175.800 0.055 0.000 1.103 230 F CA 1.536 59.590 58.000 0.091 0.000 1.248 230 F CB -0.351 38.674 39.000 0.042 0.000 0.999 230 F HN -0.282 nan 8.300 nan 0.000 0.475 231 K N 0.039 120.418 120.400 -0.035 0.000 2.097 231 K HA -0.148 4.172 4.320 0.000 0.000 0.206 231 K C 0.152 176.675 176.600 -0.128 0.000 1.049 231 K CA 1.026 57.221 56.287 -0.153 0.000 0.933 231 K CB -0.724 31.746 32.500 -0.049 0.000 0.717 231 K HN 0.250 nan 8.250 nan 0.000 0.442 232 N N -0.726 117.960 118.700 -0.023 0.000 2.664 232 N HA 0.162 4.902 4.740 0.000 0.000 0.268 232 N C -2.602 172.940 175.510 0.054 0.000 1.222 232 N CA -1.614 51.436 53.050 0.000 0.000 0.805 232 N CB 1.666 40.159 38.487 0.011 0.000 1.399 232 N HN -0.279 nan 8.380 nan 0.000 0.547 233 P HA -0.095 nan 4.420 nan 0.000 0.220 233 P C 0.879 178.173 177.300 -0.010 0.000 1.144 233 P CA 0.934 64.044 63.100 0.017 0.000 0.800 233 P CB 0.521 32.220 31.700 -0.002 0.000 0.772 234 E N -0.579 119.629 120.200 0.012 0.000 2.153 234 E HA -0.131 4.219 4.350 0.000 0.000 0.194 234 E C 2.014 178.628 176.600 0.024 0.000 0.988 234 E CA 0.880 57.292 56.400 0.020 0.000 0.811 234 E CB -0.635 29.086 29.700 0.036 0.000 0.746 234 E HN 0.364 nan 8.360 nan 0.000 0.466 235 I N 0.539 121.145 120.570 0.060 0.000 2.226 235 I HA -0.277 3.893 4.170 0.000 0.000 0.245 235 I C 2.780 178.896 176.117 -0.002 0.000 1.100 235 I CA 1.056 62.433 61.300 0.129 0.000 1.374 235 I CB -0.241 37.931 38.000 0.288 0.000 1.057 235 I HN 0.022 nan 8.210 nan 0.000 0.413 236 R N 0.748 121.069 120.500 -0.297 0.000 2.075 236 R HA -0.223 4.117 4.340 0.000 0.000 0.232 236 R C 2.630 178.686 176.300 -0.406 0.000 1.126 236 R CA 1.932 57.482 56.100 -0.918 0.000 0.963 236 R CB -0.388 29.279 30.300 -1.055 0.000 0.858 236 R HN 0.424 nan 8.270 nan 0.000 0.435 237 Q N 0.448 120.137 119.800 -0.185 0.000 2.135 237 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 237 Q C 1.986 178.015 176.000 0.049 0.000 0.981 237 Q CA 2.178 57.949 55.803 -0.052 0.000 0.856 237 Q CB -0.625 28.120 28.738 0.011 0.000 0.902 237 Q HN 0.523 nan 8.270 nan 0.000 0.425 238 M N -0.652 118.971 119.600 0.038 0.000 2.098 238 M HA 0.089 4.569 4.480 0.000 0.000 0.262 238 M C 2.409 178.713 176.300 0.008 0.000 1.072 238 M CA 1.441 56.787 55.300 0.078 0.000 1.133 238 M CB -0.115 32.553 32.600 0.113 0.000 1.344 238 M HN 0.386 nan 8.290 nan 0.000 0.414 239 I N 0.076 120.610 120.570 -0.061 0.000 2.394 239 I HA -0.214 3.956 4.170 0.000 0.000 0.251 239 I C 1.646 177.693 176.117 -0.116 0.000 1.136 239 I CA 0.781 62.000 61.300 -0.134 0.000 1.425 239 I CB -0.080 37.849 38.000 -0.118 0.000 1.079 239 I HN 0.351 nan 8.210 nan 0.000 0.425 240 M N -0.148 119.371 119.600 -0.135 0.000 2.453 240 M HA 0.135 4.615 4.480 0.000 0.000 0.239 240 M C 0.243 176.520 176.300 -0.039 0.000 1.151 240 M CA -0.285 54.929 55.300 -0.142 0.000 0.989 240 M CB -1.183 31.266 32.600 -0.252 0.000 1.548 240 M HN -0.017 nan 8.290 nan 0.000 0.479 241 F N 1.942 121.840 119.950 -0.087 0.000 2.608 241 F HA 0.345 4.872 4.527 0.000 0.000 0.380 241 F C 1.178 176.973 175.800 -0.009 0.000 1.083 241 F CA 1.752 59.740 58.000 -0.021 0.000 1.266 241 F CB 0.242 39.285 39.000 0.072 0.000 1.076 241 F HN 0.525 nan 8.300 nan 0.000 0.574 242 G N 3.150 111.584 108.800 -0.611 0.000 2.451 242 G HA2 -0.066 3.894 3.960 0.000 0.000 0.208 242 G HA3 -0.066 3.894 3.960 0.000 0.000 0.208 242 G C -0.222 174.551 174.900 -0.211 0.000 1.248 242 G CA -0.468 44.416 45.100 -0.359 0.000 0.989 242 G HN 1.181 nan 8.290 nan 0.000 0.559 243 T N -0.878 113.613 114.554 -0.105 0.000 2.766 243 T HA 0.460 4.810 4.350 0.000 0.000 0.295 243 T C 1.518 176.208 174.700 -0.017 0.000 1.024 243 T CA 0.937 63.002 62.100 -0.058 0.000 1.018 243 T CB 1.036 69.888 68.868 -0.026 0.000 1.002 243 T HN 0.770 nan 8.240 nan 0.000 0.532 244 K N 0.599 121.012 120.400 0.021 0.000 2.044 244 K HA -0.212 4.108 4.320 0.000 0.000 0.210 244 K C 2.371 179.093 176.600 0.203 0.000 1.049 244 K CA 1.993 58.350 56.287 0.117 0.000 0.927 244 K CB -0.452 32.114 32.500 0.111 0.000 0.713 244 K HN 0.718 nan 8.250 nan 0.000 0.443 245 N N 1.176 119.940 118.700 0.107 0.000 2.058 245 N HA -0.189 4.551 4.740 0.000 0.000 0.191 245 N C 1.507 177.075 175.510 0.096 0.000 1.037 245 N CA 1.701 54.808 53.050 0.096 0.000 0.848 245 N CB 0.060 38.572 38.487 0.042 0.000 1.021 245 N HN 0.202 nan 8.380 nan 0.000 0.422 246 E N -0.822 119.412 120.200 0.058 0.000 2.058 246 E HA -0.141 4.209 4.350 0.000 0.000 0.194 246 E C 2.033 178.658 176.600 0.042 0.000 0.997 246 E CA 1.175 57.604 56.400 0.049 0.000 0.801 246 E CB -0.469 29.255 29.700 0.041 0.000 0.746 246 E HN 0.567 nan 8.360 nan 0.000 0.450 247 G N 0.303 109.109 108.800 0.010 0.000 2.421 247 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 247 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 247 G C 1.047 175.892 174.900 -0.091 0.000 1.171 247 G CA 1.208 46.268 45.100 -0.067 0.000 0.775 247 G HN 0.281 nan 8.290 nan 0.000 0.543 248 H N 0.159 119.234 119.070 0.009 0.000 2.389 248 H HA 0.056 4.612 4.556 0.000 0.000 0.299 248 H C 2.608 177.949 175.328 0.022 0.000 1.081 248 H CA 1.320 57.381 56.048 0.021 0.000 1.345 248 H CB 0.255 30.028 29.762 0.019 0.000 1.393 248 H HN 0.240 nan 8.280 nan 0.000 0.520 249 E N 0.445 120.723 120.200 0.130 0.000 2.110 249 E HA -0.166 4.184 4.350 0.000 0.000 0.193 249 E C 2.220 178.859 176.600 0.066 0.000 0.988 249 E CA 0.583 57.032 56.400 0.083 0.000 0.804 249 E CB -0.037 29.702 29.700 0.065 0.000 0.745 249 E HN 0.438 nan 8.360 nan 0.000 0.458 250 R N 0.583 121.114 120.500 0.051 0.000 2.075 250 R HA -0.115 4.225 4.340 0.000 0.000 0.232 250 R C 2.470 178.808 176.300 0.064 0.000 1.126 250 R CA 0.741 56.880 56.100 0.065 0.000 0.963 250 R CB -0.216 30.094 30.300 0.017 0.000 0.858 250 R HN 0.087 nan 8.270 nan 0.000 0.435 251 L N 1.706 122.918 121.223 -0.018 0.000 2.046 251 L HA -0.159 4.181 4.340 0.000 0.000 0.208 251 L C 2.241 179.094 176.870 -0.028 0.000 1.077 251 L CA 1.956 56.753 54.840 -0.072 0.000 0.747 251 L CB -0.591 41.468 42.059 -0.000 0.000 0.896 251 L HN 0.112 nan 8.230 nan 0.000 0.432 252 K N -0.717 119.707 120.400 0.041 0.000 2.032 252 K HA -0.206 4.115 4.320 0.000 0.000 0.209 252 K C 2.117 178.747 176.600 0.050 0.000 1.048 252 K CA 1.388 57.708 56.287 0.054 0.000 0.927 252 K CB -0.047 32.493 32.500 0.067 0.000 0.712 252 K HN 0.176 nan 8.250 nan 0.000 0.441 253 K N 0.131 120.564 120.400 0.054 0.000 2.057 253 K HA -0.163 4.157 4.320 0.000 0.000 0.207 253 K C 2.139 178.746 176.600 0.011 0.000 1.049 253 K CA 1.606 57.914 56.287 0.036 0.000 0.931 253 K CB -0.552 31.964 32.500 0.027 0.000 0.714 253 K HN 0.376 nan 8.250 nan 0.000 0.440 254 H N 0.478 119.485 119.070 -0.106 0.000 2.319 254 H HA -0.081 4.475 4.556 0.000 0.000 0.299 254 H C 1.930 177.229 175.328 -0.048 0.000 1.092 254 H CA 2.053 57.989 56.048 -0.186 0.000 1.302 254 H CB -0.146 29.238 29.762 -0.629 0.000 1.373 254 H HN 0.291 nan 8.280 nan 0.000 0.497 255 A N 0.440 123.287 122.820 0.045 0.000 1.930 255 A HA -0.219 4.102 4.320 0.000 0.000 0.217 255 A C 2.189 179.924 177.584 0.252 0.000 1.175 255 A CA 1.633 53.811 52.037 0.235 0.000 0.627 255 A CB -0.433 18.664 19.000 0.162 0.000 0.815 255 A HN 0.492 nan 8.150 nan 0.000 0.443 256 Q N -1.161 118.728 119.800 0.149 0.000 2.050 256 Q HA -0.174 4.167 4.340 0.000 0.000 0.202 256 Q C 2.117 178.204 176.000 0.145 0.000 0.980 256 Q CA 1.578 57.454 55.803 0.123 0.000 0.840 256 Q CB -0.327 28.455 28.738 0.073 0.000 0.898 256 Q HN 0.576 nan 8.270 nan 0.000 0.424 257 L N -0.218 121.090 121.223 0.141 0.000 2.056 257 L HA -0.111 4.229 4.340 0.000 0.000 0.207 257 L C 1.997 179.013 176.870 0.244 0.000 1.078 257 L CA 1.522 56.446 54.840 0.141 0.000 0.749 257 L CB -0.538 41.566 42.059 0.074 0.000 0.901 257 L HN 0.131 nan 8.230 nan 0.000 0.433 258 F N 0.071 120.142 119.950 0.202 0.000 2.171 258 F HA -0.186 4.341 4.527 0.000 0.000 0.300 258 F C 2.289 178.259 175.800 0.282 0.000 1.090 258 F CA 1.908 60.079 58.000 0.285 0.000 1.293 258 F CB -0.709 38.585 39.000 0.491 0.000 1.013 258 F HN 0.078 nan 8.300 nan 0.000 0.486 259 T N -0.212 114.516 114.554 0.290 0.000 2.708 259 T HA -0.163 4.187 4.350 0.000 0.000 0.266 259 T C 2.240 177.027 174.700 0.145 0.000 1.037 259 T CA 1.663 63.896 62.100 0.222 0.000 1.146 259 T CB -0.657 68.328 68.868 0.194 0.000 0.865 259 T HN 0.095 nan 8.240 nan 0.000 0.435 260 V N 1.494 121.474 119.914 0.110 0.000 2.295 260 V HA -0.128 3.992 4.120 0.000 0.000 0.246 260 V C 2.499 178.610 176.094 0.029 0.000 1.049 260 V CA 1.518 63.861 62.300 0.072 0.000 1.024 260 V CB -0.693 31.168 31.823 0.064 0.000 0.648 260 V HN 0.429 nan 8.190 nan 0.000 0.447 261 L N -1.221 120.003 121.223 0.001 0.000 2.046 261 L HA -0.204 4.136 4.340 0.000 0.000 0.208 261 L C 2.643 179.430 176.870 -0.138 0.000 1.077 261 L CA 1.363 56.176 54.840 -0.045 0.000 0.747 261 L CB -0.530 41.522 42.059 -0.012 0.000 0.896 261 L HN 0.291 nan 8.230 nan 0.000 0.432 262 M N -0.722 118.713 119.600 -0.276 0.000 2.132 262 M HA -0.176 4.304 4.480 0.000 0.000 0.263 262 M C 1.924 178.039 176.300 -0.308 0.000 1.065 262 M CA 1.546 56.601 55.300 -0.408 0.000 1.122 262 M CB -1.155 31.079 32.600 -0.609 0.000 1.365 262 M HN 0.170 nan 8.290 nan 0.000 0.411 263 D N 0.879 121.275 120.400 -0.007 0.000 2.104 263 D HA -0.166 4.474 4.640 0.000 0.000 0.194 263 D C 1.591 177.888 176.300 -0.005 0.000 0.994 263 D CA 1.321 55.393 54.000 0.120 0.000 0.830 263 D CB -0.244 40.674 40.800 0.197 0.000 0.959 263 D HN 0.299 nan 8.370 nan 0.000 0.452 264 D N -0.138 120.250 120.400 -0.021 0.000 2.117 264 D HA -0.098 4.542 4.640 0.000 0.000 0.198 264 D C 2.131 178.398 176.300 -0.055 0.000 0.982 264 D CA 0.206 54.193 54.000 -0.022 0.000 0.828 264 D CB -0.397 40.400 40.800 -0.005 0.000 0.967 264 D HN 0.120 nan 8.370 nan 0.000 0.464 265 L N 0.889 122.061 121.223 -0.085 0.000 2.012 265 L HA -0.119 4.221 4.340 0.000 0.000 0.210 265 L C 2.063 178.842 176.870 -0.152 0.000 1.073 265 L CA 1.526 56.312 54.840 -0.091 0.000 0.748 265 L CB -0.552 41.464 42.059 -0.072 0.000 0.891 265 L HN 0.007 nan 8.230 nan 0.000 0.431 266 I N -0.383 120.045 120.570 -0.236 0.000 2.315 266 I HA -0.233 3.937 4.170 0.000 0.000 0.248 266 I C 2.476 178.507 176.117 -0.143 0.000 1.117 266 I CA 1.056 62.198 61.300 -0.265 0.000 1.404 266 I CB -0.613 37.107 38.000 -0.466 0.000 1.071 266 I HN 0.371 nan 8.210 nan 0.000 0.419 267 A N 0.209 122.977 122.820 -0.086 0.000 2.066 267 A HA -0.076 4.245 4.320 0.000 0.000 0.218 267 A C 1.521 179.075 177.584 -0.050 0.000 1.157 267 A CA 1.198 53.211 52.037 -0.040 0.000 0.670 267 A CB -0.315 18.681 19.000 -0.007 0.000 0.804 267 A HN 0.440 nan 8.150 nan 0.000 0.453 268 N N -0.212 118.448 118.700 -0.068 0.000 2.416 268 N HA 0.240 4.981 4.740 0.000 0.000 0.267 268 N C 0.538 175.992 175.510 -0.094 0.000 1.294 268 N CA -0.081 52.931 53.050 -0.064 0.000 0.891 268 N CB 0.602 39.062 38.487 -0.044 0.000 1.238 268 N HN 0.360 nan 8.380 nan 0.000 0.508 269 L N 0.097 121.249 121.223 -0.119 0.000 2.447 269 L HA -0.155 4.186 4.340 0.000 0.000 0.225 269 L C 1.330 178.111 176.870 -0.147 0.000 1.148 269 L CA 1.002 55.746 54.840 -0.160 0.000 0.808 269 L CB -0.061 41.896 42.059 -0.171 0.000 0.928 269 L HN 0.001 nan 8.230 nan 0.000 0.448 270 D N -0.417 119.920 120.400 -0.105 0.000 2.194 270 D HA -0.031 4.609 4.640 0.000 0.000 0.204 270 D C 0.855 177.102 176.300 -0.089 0.000 0.964 270 D CA 1.073 55.020 54.000 -0.088 0.000 0.846 270 D CB 0.256 41.020 40.800 -0.059 0.000 0.962 270 D HN 0.359 nan 8.370 nan 0.000 0.490 271 S N -0.359 115.291 115.700 -0.083 0.000 2.382 271 S HA 0.369 4.839 4.470 0.000 0.000 0.228 271 S C -2.895 171.673 174.600 -0.054 0.000 0.996 271 S CA -1.001 57.156 58.200 -0.071 0.000 1.094 271 S CB 1.941 65.114 63.200 -0.045 0.000 1.209 271 S HN -0.211 nan 8.310 nan 0.000 0.420 272 P HA 0.244 nan 4.420 nan 0.000 0.257 272 P C 1.313 178.644 177.300 0.050 0.000 1.737 272 P CA -0.315 62.779 63.100 -0.011 0.000 1.130 272 P CB 0.263 31.943 31.700 -0.033 0.000 1.572 273 S N 0.026 115.746 115.700 0.033 0.000 2.400 273 S HA -0.218 4.252 4.470 0.000 0.000 0.232 273 S C 1.961 176.589 174.600 0.047 0.000 1.025 273 S CA 1.203 59.432 58.200 0.048 0.000 0.993 273 S CB -1.050 62.166 63.200 0.027 0.000 0.808 273 S HN 0.185 nan 8.310 nan 0.000 0.478 274 A N 1.180 124.020 122.820 0.033 0.000 1.898 274 A HA -0.034 4.286 4.320 0.000 0.000 0.216 274 A C 2.437 180.043 177.584 0.036 0.000 1.181 274 A CA 2.059 54.112 52.037 0.027 0.000 0.620 274 A CB -1.616 17.394 19.000 0.017 0.000 0.819 274 A HN 0.548 nan 8.150 nan 0.000 0.442 275 T N -0.998 113.586 114.554 0.050 0.000 2.951 275 T HA -0.038 4.312 4.350 0.000 0.000 0.268 275 T C 1.759 176.502 174.700 0.071 0.000 1.073 275 T CA 1.324 63.460 62.100 0.059 0.000 1.134 275 T CB -0.385 68.523 68.868 0.068 0.000 0.884 275 T HN 0.106 nan 8.240 nan 0.000 0.479 276 V N 1.731 121.705 119.914 0.100 0.000 2.287 276 V HA -0.151 3.970 4.120 0.000 0.000 0.248 276 V C 2.952 179.056 176.094 0.017 0.000 1.053 276 V CA 1.934 64.273 62.300 0.066 0.000 1.027 276 V CB -1.267 30.627 31.823 0.120 0.000 0.646 276 V HN 0.572 nan 8.190 nan 0.000 0.447 277 A N 0.462 123.298 122.820 0.027 0.000 1.908 277 A HA -0.127 4.194 4.320 0.000 0.000 0.218 277 A C 2.430 180.022 177.584 0.013 0.000 1.181 277 A CA 2.071 54.117 52.037 0.015 0.000 0.627 277 A CB -1.311 17.699 19.000 0.016 0.000 0.818 277 A HN 0.546 nan 8.150 nan 0.000 0.445 278 G N -0.332 108.481 108.800 0.020 0.000 2.418 278 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 278 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 278 G C 1.568 176.485 174.900 0.029 0.000 1.158 278 G CA 1.065 46.179 45.100 0.024 0.000 0.771 278 G HN 0.435 nan 8.290 nan 0.000 0.545 279 L N -0.436 120.799 121.223 0.020 0.000 2.027 279 L HA -0.002 4.338 4.340 0.000 0.000 0.206 279 L C 3.187 180.060 176.870 0.005 0.000 1.074 279 L CA 0.944 55.793 54.840 0.016 0.000 0.745 279 L CB -0.311 41.725 42.059 -0.038 0.000 0.898 279 L HN 0.129 nan 8.230 nan 0.000 0.433 280 R N -0.338 120.154 120.500 -0.012 0.000 2.081 280 R HA -0.146 4.194 4.340 0.000 0.000 0.235 280 R C 2.247 178.550 176.300 0.006 0.000 1.131 280 R CA 1.079 57.175 56.100 -0.007 0.000 0.960 280 R CB -0.236 30.055 30.300 -0.015 0.000 0.856 280 R HN 0.318 nan 8.270 nan 0.000 0.436 281 E N 0.671 120.875 120.200 0.006 0.000 2.085 281 E HA -0.179 4.172 4.350 0.000 0.000 0.194 281 E C 2.015 178.620 176.600 0.008 0.000 0.994 281 E CA 1.440 57.842 56.400 0.003 0.000 0.801 281 E CB -0.261 29.440 29.700 0.002 0.000 0.743 281 E HN 0.351 nan 8.360 nan 0.000 0.453 282 A N 1.109 123.947 122.820 0.030 0.000 1.902 282 A HA -0.091 4.229 4.320 0.000 0.000 0.217 282 A C 2.515 180.169 177.584 0.117 0.000 1.181 282 A CA 1.991 54.062 52.037 0.056 0.000 0.623 282 A CB -1.100 17.957 19.000 0.094 0.000 0.818 282 A HN 0.343 nan 8.150 nan 0.000 0.443 283 G N -0.545 108.313 108.800 0.096 0.000 2.418 283 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 283 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 283 G C 1.436 176.421 174.900 0.142 0.000 1.158 283 G CA 1.114 46.286 45.100 0.121 0.000 0.771 283 G HN 0.681 nan 8.290 nan 0.000 0.545 284 E N 0.305 120.534 120.200 0.049 0.000 2.171 284 E HA -0.184 4.166 4.350 0.000 0.000 0.197 284 E C 1.917 178.469 176.600 -0.080 0.000 0.997 284 E CA 0.915 57.305 56.400 -0.017 0.000 0.810 284 E CB 0.008 29.690 29.700 -0.031 0.000 0.738 284 E HN 0.141 nan 8.360 nan 0.000 0.467 285 K N 0.032 120.359 120.400 -0.122 0.000 2.515 285 K HA -0.110 4.210 4.320 0.000 0.000 0.196 285 K C 0.647 176.956 176.600 -0.486 0.000 1.038 285 K CA 0.819 56.955 56.287 -0.253 0.000 0.967 285 K CB -0.225 32.099 32.500 -0.294 0.000 0.780 285 K HN 0.421 nan 8.250 nan 0.000 0.483 286 H N -0.956 117.843 119.070 -0.452 0.000 2.519 286 H HA 0.140 4.696 4.556 0.000 0.000 0.289 286 H C -0.361 174.147 175.328 -1.367 0.000 1.040 286 H CA -0.237 55.155 56.048 -1.093 0.000 1.165 286 H CB 0.428 29.134 29.762 -1.759 0.000 1.462 286 H HN -0.237 nan 8.280 nan 0.000 0.555 287 V N 2.199 121.685 119.914 -0.713 0.000 2.364 287 V HA 0.109 4.229 4.120 0.000 0.000 0.272 287 V C -0.735 175.124 176.094 -0.391 0.000 1.036 287 V CA -0.564 61.451 62.300 -0.475 0.000 0.880 287 V CB 0.550 32.232 31.823 -0.236 0.000 0.991 287 V HN 0.417 nan 8.190 nan 0.000 0.460 288 W N 5.619 126.973 121.300 0.090 0.000 2.739 288 W HA 0.418 5.077 4.660 -0.000 0.000 0.331 288 W C -1.893 174.646 176.519 0.033 0.000 1.049 288 W CA -2.534 54.848 57.345 0.062 0.000 1.234 288 W CB 1.281 30.801 29.460 0.100 0.000 1.404 288 W HN 0.406 nan 8.180 nan 0.000 0.477 289 P HA -0.159 nan 4.420 nan 0.000 0.216 289 P C 0.599 177.964 177.300 0.108 0.000 1.157 289 P CA 2.037 65.205 63.100 0.113 0.000 0.880 289 P CB 0.107 31.854 31.700 0.078 0.000 0.791 290 T N 1.554 116.172 114.554 0.106 0.000 2.747 290 T HA 0.165 4.515 4.350 0.000 0.000 0.301 290 T C 1.235 176.021 174.700 0.143 0.000 0.952 290 T CA -0.480 61.663 62.100 0.072 0.000 0.983 290 T CB 0.579 69.442 68.868 -0.009 0.000 0.930 290 T HN -0.050 nan 8.240 nan 0.000 0.494 291 R N 2.873 123.467 120.500 0.157 0.000 2.105 291 R HA -0.078 4.262 4.340 0.000 0.000 0.239 291 R C 1.465 177.915 176.300 0.251 0.000 1.135 291 R CA 1.056 57.295 56.100 0.232 0.000 0.967 291 R CB -0.351 30.043 30.300 0.156 0.000 0.861 291 R HN 0.658 nan 8.270 nan 0.000 0.442 292 N N 0.718 119.486 118.700 0.113 0.000 2.378 292 N HA -0.050 4.690 4.740 0.000 0.000 0.243 292 N C 1.137 176.566 175.510 -0.135 0.000 1.137 292 N CA -0.008 53.069 53.050 0.045 0.000 0.862 292 N CB 0.499 39.012 38.487 0.043 0.000 1.116 292 N HN 0.005 nan 8.380 nan 0.000 0.499 293 Q N 0.334 119.991 119.800 -0.239 0.000 2.197 293 Q HA -0.139 4.202 4.340 0.000 0.000 0.207 293 Q C -0.161 175.092 176.000 -1.245 0.000 0.984 293 Q CA 1.741 57.134 55.803 -0.682 0.000 0.869 293 Q CB -0.229 27.993 28.738 -0.860 0.000 0.906 293 Q HN 0.621 nan 8.270 nan 0.000 0.426 294 Y N -1.490 118.319 120.300 -0.818 0.000 2.734 294 Y HA 0.458 5.008 4.550 0.000 0.000 0.278 294 Y C 1.184 176.702 175.900 -0.637 0.000 1.108 294 Y CA 0.005 57.327 58.100 -1.296 0.000 1.211 294 Y CB 0.761 38.622 38.460 -0.998 0.000 1.182 294 Y HN 0.204 nan 8.280 nan 0.000 0.547 295 G N -0.376 108.282 108.800 -0.236 0.000 3.206 295 G HA2 -0.331 3.629 3.960 0.000 0.000 0.217 295 G HA3 -0.331 3.629 3.960 0.000 0.000 0.217 295 G C 0.078 175.025 174.900 0.077 0.000 1.350 295 G CA -0.098 45.049 45.100 0.079 0.000 0.836 295 G HN 0.442 nan 8.290 nan 0.000 0.548 296 C N 3.931 123.290 119.300 0.098 0.000 2.417 296 C HA 0.817 5.277 4.460 0.000 0.000 0.324 296 C C -2.213 172.884 174.990 0.178 0.000 1.240 296 C CA -1.631 57.460 59.018 0.121 0.000 1.632 296 C CB 1.250 29.055 27.740 0.109 0.000 2.241 296 C HN 0.441 nan 8.230 nan 0.000 0.499 297 P HA 0.226 nan 4.420 nan 0.000 0.274 297 P C -1.002 176.340 177.300 0.069 0.000 1.237 297 P CA -0.102 63.095 63.100 0.161 0.000 0.793 297 P CB 0.307 32.031 31.700 0.041 0.000 0.977 298 F N 2.875 122.762 119.950 -0.105 0.000 2.410 298 F HA 0.288 4.816 4.527 0.000 0.000 0.348 298 F C 0.556 175.993 175.800 -0.606 0.000 1.106 298 F CA 0.556 58.349 58.000 -0.345 0.000 1.163 298 F CB 0.406 39.048 39.000 -0.597 0.000 1.129 298 F HN 0.309 nan 8.300 nan 0.000 0.516 299 H N 3.341 122.111 119.070 -0.500 0.000 2.928 299 H HA 0.387 4.943 4.556 0.000 0.000 0.371 299 H C 0.489 175.581 175.328 -0.393 0.000 1.186 299 H CA -0.196 55.748 56.048 -0.174 0.000 1.134 299 H CB 1.815 31.569 29.762 -0.014 0.000 1.824 299 H HN 0.656 nan 8.280 nan 0.000 0.554 300 A N 0.570 123.477 122.820 0.145 0.000 1.978 300 A HA -0.261 4.059 4.320 0.000 0.000 0.220 300 A C 1.892 179.465 177.584 -0.018 0.000 1.170 300 A CA 2.212 54.301 52.037 0.087 0.000 0.636 300 A CB -0.877 18.263 19.000 0.233 0.000 0.810 300 A HN 0.813 nan 8.150 nan 0.000 0.448 301 H N 0.068 119.097 119.070 -0.069 0.000 2.422 301 H HA -0.055 4.501 4.556 0.000 0.000 0.298 301 H C 1.645 176.892 175.328 -0.135 0.000 1.098 301 H CA 1.822 57.823 56.048 -0.079 0.000 1.315 301 H CB -0.287 29.438 29.762 -0.061 0.000 1.382 301 H HN 0.422 nan 8.280 nan 0.000 0.523 302 L N -0.358 120.691 121.223 -0.291 0.000 2.079 302 L HA -0.195 4.145 4.340 0.000 0.000 0.210 302 L C 2.295 178.990 176.870 -0.291 0.000 1.081 302 L CA 1.063 55.680 54.840 -0.372 0.000 0.752 302 L CB -0.394 41.285 42.059 -0.635 0.000 0.896 302 L HN 0.340 nan 8.230 nan 0.000 0.433 303 L N -0.742 120.317 121.223 -0.273 0.000 2.217 303 L HA -0.146 4.194 4.340 0.000 0.000 0.211 303 L C 2.103 178.944 176.870 -0.048 0.000 1.107 303 L CA 0.615 55.381 54.840 -0.123 0.000 0.783 303 L CB -0.465 41.539 42.059 -0.091 0.000 0.919 303 L HN 0.246 nan 8.230 nan 0.000 0.442 304 D N -0.117 120.202 120.400 -0.136 0.000 2.144 304 D HA -0.177 4.463 4.640 0.000 0.000 0.200 304 D C 2.222 178.422 176.300 -0.166 0.000 0.978 304 D CA 1.085 55.003 54.000 -0.137 0.000 0.833 304 D CB -0.067 40.622 40.800 -0.186 0.000 0.961 304 D HN 0.418 nan 8.370 nan 0.000 0.470 305 Q N -0.477 119.168 119.800 -0.258 0.000 2.079 305 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 305 Q C 2.043 177.988 176.000 -0.091 0.000 0.974 305 Q CA 0.594 56.285 55.803 -0.188 0.000 0.840 305 Q CB -0.205 28.406 28.738 -0.212 0.000 0.898 305 Q HN 0.239 nan 8.270 nan 0.000 0.430 306 F N 1.388 121.214 119.950 -0.207 0.000 2.126 306 F HA -0.251 4.276 4.527 0.001 0.000 0.299 306 F C 2.153 177.845 175.800 -0.179 0.000 1.096 306 F CA 1.383 59.249 58.000 -0.224 0.000 1.255 306 F CB -0.261 38.577 39.000 -0.270 0.000 0.997 306 F HN 0.024 nan 8.300 nan 0.000 0.479 307 A N -0.631 122.196 122.820 0.011 0.000 1.877 307 A HA -0.187 4.133 4.320 0.000 0.000 0.216 307 A C 2.196 179.712 177.584 -0.113 0.000 1.186 307 A CA 2.302 54.324 52.037 -0.025 0.000 0.620 307 A CB -1.442 17.581 19.000 0.038 0.000 0.822 307 A HN 0.426 nan 8.150 nan 0.000 0.443 308 T N 0.355 114.844 114.554 -0.109 0.000 2.684 308 T HA -0.068 4.282 4.350 0.000 0.000 0.267 308 T C 2.226 176.830 174.700 -0.160 0.000 1.036 308 T CA 1.737 63.772 62.100 -0.107 0.000 1.148 308 T CB -0.507 68.312 68.868 -0.081 0.000 0.863 308 T HN 0.617 nan 8.240 nan 0.000 0.436 309 A N 1.220 123.908 122.820 -0.220 0.000 1.908 309 A HA -0.094 4.226 4.320 0.000 0.000 0.218 309 A C 2.321 179.692 177.584 -0.355 0.000 1.181 309 A CA 1.972 53.847 52.037 -0.270 0.000 0.627 309 A CB -0.716 18.077 19.000 -0.343 0.000 0.818 309 A HN 0.529 nan 8.150 nan 0.000 0.445 310 M N -0.605 118.720 119.600 -0.458 0.000 2.132 310 M HA -0.056 4.424 4.480 0.000 0.000 0.263 310 M C 1.925 178.009 176.300 -0.361 0.000 1.065 310 M CA 1.687 56.743 55.300 -0.406 0.000 1.122 310 M CB -0.292 32.095 32.600 -0.355 0.000 1.365 310 M HN 0.412 nan 8.290 nan 0.000 0.411 311 I N 0.358 120.776 120.570 -0.253 0.000 2.208 311 I HA -0.317 3.853 4.170 0.000 0.000 0.245 311 I C 2.091 178.031 176.117 -0.296 0.000 1.097 311 I CA 1.586 62.752 61.300 -0.224 0.000 1.363 311 I CB -0.551 37.393 38.000 -0.093 0.000 1.051 311 I HN 0.391 nan 8.210 nan 0.000 0.413 312 E N 0.370 120.419 120.200 -0.251 0.000 2.085 312 E HA -0.228 4.122 4.350 0.000 0.000 0.194 312 E C 2.335 178.723 176.600 -0.352 0.000 0.994 312 E CA 0.943 57.203 56.400 -0.234 0.000 0.801 312 E CB -0.049 29.556 29.700 -0.158 0.000 0.743 312 E HN 0.321 nan 8.360 nan 0.000 0.453 313 R N 0.153 120.383 120.500 -0.450 0.000 2.092 313 R HA -0.090 4.251 4.340 0.000 0.000 0.231 313 R C 2.647 178.156 176.300 -1.318 0.000 1.119 313 R CA 1.749 57.485 56.100 -0.607 0.000 0.970 313 R CB -1.358 28.716 30.300 -0.377 0.000 0.864 313 R HN 0.400 nan 8.270 nan 0.000 0.440 314 T N -0.644 112.983 114.554 -1.544 0.000 2.803 314 T HA -0.079 4.271 4.350 0.000 0.000 0.269 314 T C 2.075 176.208 174.700 -0.945 0.000 1.052 314 T CA 0.988 61.901 62.100 -1.979 0.000 1.136 314 T CB -0.370 67.585 68.868 -1.522 0.000 0.864 314 T HN 0.146 nan 8.240 nan 0.000 0.467 315 L N 0.446 121.340 121.223 -0.549 0.000 2.275 315 L HA 0.033 4.373 4.340 0.000 0.000 0.215 315 L C 2.837 179.607 176.870 -0.166 0.000 1.119 315 L CA 1.307 56.012 54.840 -0.225 0.000 0.790 315 L CB -0.472 41.497 42.059 -0.149 0.000 0.919 315 L HN 0.386 nan 8.230 nan 0.000 0.443 316 E N -1.056 118.976 120.200 -0.279 0.000 2.299 316 E HA -0.085 4.265 4.350 0.000 0.000 0.193 316 E C 0.357 177.027 176.600 0.115 0.000 0.998 316 E CA 0.038 56.389 56.400 -0.082 0.000 0.851 316 E CB 0.127 29.787 29.700 -0.067 0.000 0.795 316 E HN 0.298 nan 8.360 nan 0.000 0.492 323 R N 0.446 120.973 120.500 0.044 0.000 2.604 323 R HA 0.786 5.126 4.340 0.000 0.000 0.287 323 R C 0.128 176.307 176.300 -0.202 0.000 0.970 323 R CA 0.337 56.330 56.100 -0.178 0.000 0.946 323 R CB 1.800 32.117 30.300 0.030 0.000 1.127 323 R HN 0.375 nan 8.270 nan 0.000 0.473 324 T N -1.126 113.230 114.554 -0.329 0.000 2.907 324 T HA 0.266 4.616 4.350 0.000 0.000 0.290 324 T C 0.629 175.223 174.700 -0.177 0.000 1.066 324 T CA -0.876 61.109 62.100 -0.191 0.000 1.012 324 T CB 1.777 70.550 68.868 -0.159 0.000 1.184 324 T HN 0.669 nan 8.240 nan 0.000 0.522 325 E N 0.366 120.506 120.200 -0.099 0.000 2.110 325 E HA -0.101 4.249 4.350 0.000 0.000 0.193 325 E C 1.906 178.464 176.600 -0.070 0.000 0.988 325 E CA 1.708 58.069 56.400 -0.064 0.000 0.804 325 E CB -0.294 29.384 29.700 -0.036 0.000 0.745 325 E HN 0.722 nan 8.360 nan 0.000 0.458 326 T N 0.362 114.866 114.554 -0.083 0.000 2.737 326 T HA -0.159 4.192 4.350 0.000 0.000 0.265 326 T C 2.238 176.881 174.700 -0.096 0.000 1.038 326 T CA 1.859 63.917 62.100 -0.070 0.000 1.144 326 T CB -0.492 68.339 68.868 -0.061 0.000 0.866 326 T HN 0.408 nan 8.240 nan 0.000 0.434 327 T N 0.703 115.143 114.554 -0.190 0.000 2.821 327 T HA -0.136 4.214 4.350 0.000 0.000 0.267 327 T C 2.014 176.604 174.700 -0.183 0.000 1.046 327 T CA 1.317 63.264 62.100 -0.255 0.000 1.139 327 T CB -0.430 68.134 68.868 -0.508 0.000 0.871 327 T HN 0.238 nan 8.240 nan 0.000 0.454 328 Q N 1.708 121.382 119.800 -0.210 0.000 2.226 328 Q HA -0.015 4.325 4.340 0.000 0.000 0.204 328 Q C 2.305 178.419 176.000 0.190 0.000 0.975 328 Q CA 1.496 57.377 55.803 0.129 0.000 0.866 328 Q CB -0.560 28.234 28.738 0.094 0.000 0.915 328 Q HN 0.646 nan 8.270 nan 0.000 0.440 329 R N -0.831 119.714 120.500 0.074 0.000 2.241 329 R HA -0.050 4.290 4.340 0.000 0.000 0.224 329 R C 1.948 178.298 176.300 0.084 0.000 1.101 329 R CA 1.064 57.212 56.100 0.079 0.000 0.995 329 R CB -0.591 29.729 30.300 0.034 0.000 0.870 329 R HN 0.461 nan 8.270 nan 0.000 0.463 330 G N -0.125 108.708 108.800 0.055 0.000 2.440 330 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 330 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 330 G C 0.930 175.810 174.900 -0.034 0.000 1.154 330 G CA 0.688 45.771 45.100 -0.029 0.000 0.767 330 G HN 0.466 nan 8.290 nan 0.000 0.552 331 W N 0.929 122.317 121.300 0.145 0.000 2.381 331 W HA -0.016 4.644 4.660 0.000 0.000 0.301 331 W C 3.080 179.645 176.519 0.076 0.000 1.205 331 W CA 1.323 58.739 57.345 0.118 0.000 1.285 331 W CB -0.290 29.243 29.460 0.121 0.000 1.133 331 W HN 0.079 nan 8.180 nan 0.000 0.521 332 T N 0.322 115.051 114.554 0.292 0.000 2.746 332 T HA -0.216 4.134 4.350 0.000 0.000 0.267 332 T C 1.546 176.344 174.700 0.164 0.000 1.039 332 T CA 1.590 63.801 62.100 0.186 0.000 1.142 332 T CB -0.279 68.664 68.868 0.124 0.000 0.866 332 T HN 0.129 nan 8.240 nan 0.000 0.444 333 K N 0.566 121.045 120.400 0.132 0.000 2.032 333 K HA -0.005 4.315 4.320 0.000 0.000 0.209 333 K C 2.256 178.943 176.600 0.145 0.000 1.048 333 K CA 1.267 57.618 56.287 0.108 0.000 0.927 333 K CB -0.362 32.167 32.500 0.048 0.000 0.712 333 K HN 0.308 nan 8.250 nan 0.000 0.441 334 I N 0.622 121.274 120.570 0.137 0.000 2.179 334 I HA -0.280 3.891 4.170 0.000 0.000 0.242 334 I C 2.207 178.504 176.117 0.301 0.000 1.088 334 I CA 1.082 62.492 61.300 0.183 0.000 1.357 334 I CB -0.197 37.868 38.000 0.109 0.000 1.051 334 I HN -0.040 nan 8.210 nan 0.000 0.409 335 V N 0.898 120.994 119.914 0.305 0.000 2.358 335 V HA -0.257 3.863 4.120 0.000 0.000 0.246 335 V C 2.361 178.585 176.094 0.217 0.000 1.047 335 V CA 1.554 64.016 62.300 0.269 0.000 1.035 335 V CB -0.464 31.483 31.823 0.207 0.000 0.658 335 V HN 0.358 nan 8.190 nan 0.000 0.452 336 L N -1.087 120.251 121.223 0.191 0.000 2.042 336 L HA -0.206 4.134 4.340 0.000 0.000 0.210 336 L C 2.390 179.366 176.870 0.177 0.000 1.076 336 L CA 1.971 56.905 54.840 0.158 0.000 0.749 336 L CB -0.627 41.516 42.059 0.140 0.000 0.893 336 L HN 0.393 nan 8.230 nan 0.000 0.432 337 F N 0.183 120.178 119.950 0.075 0.000 2.102 337 F HA -0.206 4.321 4.527 0.000 0.000 0.298 337 F C 2.259 178.104 175.800 0.074 0.000 1.105 337 F CA 1.638 59.671 58.000 0.055 0.000 1.239 337 F CB -0.408 38.607 39.000 0.024 0.000 0.991 337 F HN -0.262 nan 8.300 nan 0.000 0.474 338 V N 0.624 120.581 119.914 0.071 0.000 2.255 338 V HA -0.347 3.773 4.120 0.000 0.000 0.247 338 V C 2.632 178.722 176.094 -0.007 0.000 1.051 338 V CA 2.633 64.937 62.300 0.006 0.000 1.018 338 V CB -1.390 30.583 31.823 0.250 0.000 0.641 338 V HN 0.647 nan 8.190 nan 0.000 0.445 339 T N -1.770 112.833 114.554 0.080 0.000 2.951 339 T HA -0.177 4.173 4.350 0.000 0.000 0.268 339 T C 1.702 176.404 174.700 0.003 0.000 1.073 339 T CA 1.432 63.570 62.100 0.063 0.000 1.134 339 T CB -0.243 68.694 68.868 0.115 0.000 0.884 339 T HN 0.442 nan 8.240 nan 0.000 0.479 340 E N 1.320 121.504 120.200 -0.026 0.000 2.077 340 E HA -0.146 4.204 4.350 0.000 0.000 0.193 340 E C 2.408 178.953 176.600 -0.091 0.000 0.989 340 E CA 1.207 57.584 56.400 -0.038 0.000 0.800 340 E CB -0.346 29.342 29.700 -0.021 0.000 0.746 340 E HN 0.424 nan 8.360 nan 0.000 0.452 341 Q N -0.038 119.633 119.800 -0.215 0.000 2.123 341 Q HA -0.051 4.290 4.340 0.000 0.000 0.199 341 Q C 2.494 178.442 176.000 -0.087 0.000 0.966 341 Q CA 0.965 56.641 55.803 -0.212 0.000 0.845 341 Q CB -0.330 28.169 28.738 -0.398 0.000 0.907 341 Q HN 0.376 nan 8.270 nan 0.000 0.439 342 L N 0.683 121.871 121.223 -0.058 0.000 2.012 342 L HA -0.220 4.121 4.340 0.000 0.000 0.210 342 L C 2.479 179.382 176.870 0.054 0.000 1.073 342 L CA 1.403 56.240 54.840 -0.005 0.000 0.748 342 L CB -0.393 41.649 42.059 -0.029 0.000 0.891 342 L HN 0.166 nan 8.230 nan 0.000 0.431 343 K N -0.134 120.303 120.400 0.062 0.000 2.057 343 K HA -0.189 4.131 4.320 0.000 0.000 0.207 343 K C 2.035 178.719 176.600 0.141 0.000 1.049 343 K CA 1.515 57.888 56.287 0.142 0.000 0.931 343 K CB -0.126 32.435 32.500 0.102 0.000 0.714 343 K HN 0.394 nan 8.250 nan 0.000 0.440 344 E N -0.155 120.079 120.200 0.057 0.000 2.077 344 E HA -0.136 4.214 4.350 0.000 0.000 0.193 344 E C 2.170 178.781 176.600 0.017 0.000 0.989 344 E CA 0.998 57.414 56.400 0.027 0.000 0.800 344 E CB -0.157 29.542 29.700 -0.002 0.000 0.746 344 E HN 0.432 nan 8.360 nan 0.000 0.452 345 G N 1.135 109.951 108.800 0.026 0.000 2.446 345 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 345 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 345 G C 1.373 176.290 174.900 0.029 0.000 1.168 345 G CA 0.689 45.800 45.100 0.018 0.000 0.771 345 G HN 0.246 nan 8.290 nan 0.000 0.551 346 F N 1.300 121.217 119.950 -0.055 0.000 2.075 346 F HA -0.039 4.489 4.527 0.001 0.000 0.297 346 F C 2.934 178.707 175.800 -0.044 0.000 1.113 346 F CA 2.103 60.055 58.000 -0.080 0.000 1.218 346 F CB -0.409 38.553 39.000 -0.062 0.000 0.984 346 F HN 0.181 nan 8.300 nan 0.000 0.472 347 Q N -0.081 119.598 119.800 -0.201 0.000 2.079 347 Q HA -0.192 4.149 4.340 0.000 0.000 0.200 347 Q C 1.826 177.674 176.000 -0.253 0.000 0.974 347 Q CA 1.635 57.260 55.803 -0.297 0.000 0.840 347 Q CB -0.326 28.401 28.738 -0.018 0.000 0.898 347 Q HN 0.442 nan 8.270 nan 0.000 0.430 348 D N 0.510 120.819 120.400 -0.151 0.000 2.117 348 D HA -0.169 4.471 4.640 0.000 0.000 0.197 348 D C 1.741 177.950 176.300 -0.152 0.000 0.987 348 D CA 1.132 55.062 54.000 -0.116 0.000 0.829 348 D CB -0.063 40.696 40.800 -0.068 0.000 0.961 348 D HN 0.183 nan 8.370 nan 0.000 0.460 349 E N 0.505 120.588 120.200 -0.194 0.000 2.072 349 E HA -0.184 4.167 4.350 0.000 0.000 0.191 349 E C 1.942 178.386 176.600 -0.260 0.000 0.985 349 E CA 1.108 57.391 56.400 -0.195 0.000 0.801 349 E CB -0.117 29.479 29.700 -0.173 0.000 0.750 349 E HN 0.011 nan 8.360 nan 0.000 0.452 350 Q N 0.211 119.739 119.800 -0.453 0.000 2.119 350 Q HA -0.101 4.239 4.340 0.000 0.000 0.201 350 Q C 2.175 178.025 176.000 -0.251 0.000 0.972 350 Q CA 2.918 58.450 55.803 -0.451 0.000 0.847 350 Q CB -0.441 27.778 28.738 -0.866 0.000 0.903 350 Q HN 0.255 nan 8.270 nan 0.000 0.433 351 K N 0.014 120.281 120.400 -0.222 0.000 2.147 351 K HA -0.069 4.251 4.320 0.000 0.000 0.205 351 K C 2.177 178.723 176.600 -0.090 0.000 1.049 351 K CA 1.754 57.967 56.287 -0.123 0.000 0.936 351 K CB -1.328 31.112 32.500 -0.100 0.000 0.722 351 K HN 0.470 nan 8.250 nan 0.000 0.446 352 R N 0.360 120.800 120.500 -0.099 0.000 2.153 352 R HA 0.601 4.941 4.340 0.000 0.000 0.218 352 R C 1.881 178.146 176.300 -0.059 0.000 1.072 352 R CA 0.884 56.943 56.100 -0.069 0.000 0.990 352 R CB -1.150 29.110 30.300 -0.067 0.000 0.889 352 R HN 0.848 nan 8.270 nan 0.000 0.452 353 A N 0.688 123.464 122.820 -0.074 0.000 2.425 353 A HA 0.569 4.889 4.320 0.000 0.000 0.242 353 A C 1.042 178.607 177.584 -0.032 0.000 1.077 353 A CA 0.176 52.181 52.037 -0.052 0.000 0.781 353 A CB -0.230 18.732 19.000 -0.063 0.000 1.020 353 A HN 1.019 nan 8.150 nan 0.000 0.494 354 R N 1.190 121.680 120.500 -0.017 0.000 2.784 354 R HA 0.410 4.750 4.340 0.000 0.000 0.266 354 R C 0.416 176.717 176.300 0.001 0.000 1.044 354 R CA 0.767 56.864 56.100 -0.006 0.000 1.151 354 R CB -0.168 nan 30.300 nan 0.000 1.037 354 R HN 0.922 nan 8.270 nan 0.000 0.478 355 R N 0.000 120.504 120.500 0.007 0.000 2.786 355 R HA 0.000 4.340 4.340 0.000 0.000 0.208 355 R CA 0.000 56.111 56.100 0.018 0.000 0.921 355 R CB 0.000 30.311 30.300 0.019 0.000 0.687 355 R HN 0.000 nan 8.270 nan 0.000 0.535