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 3p5e_1_B DATA FIRST_RESID 198 DATA SEQUENCE GWKYFKGNFY YFSLIPKTWY SAEQFcVSRN SHLTSVTSES EQEFLYKTAG DATA SEQUENCE GLIYWIGLTK AGMEGDWSWV DDTPFNKVQS ARFWIPGEPN NAGNNEHcGN DATA SEQUENCE IKAPSLQAWN DAPcDKTFLF IcKRPYVP 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 198 G HA2 0.000 nan 3.960 nan 0.000 0.244 198 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 198 G C 0.000 175.056 174.900 0.260 0.000 0.946 198 G CA 0.000 45.237 45.100 0.228 0.000 0.502 199 W N 2.212 123.695 121.300 0.305 0.000 2.210 199 W HA 0.547 5.208 4.660 0.001 0.000 0.330 199 W C 0.716 177.526 176.519 0.486 0.000 1.334 199 W CA -0.061 57.534 57.345 0.415 0.000 1.227 199 W CB 0.741 30.393 29.460 0.320 0.000 1.178 199 W HN -0.119 nan 8.180 nan 0.000 0.560 200 K N 2.624 123.481 120.400 0.761 0.000 2.123 200 K HA 0.356 4.677 4.320 0.002 0.000 0.259 200 K C -1.271 175.797 176.600 0.779 0.000 0.960 200 K CA -1.129 55.564 56.287 0.677 0.000 0.872 200 K CB 1.560 34.404 32.500 0.572 0.000 1.079 200 K HN 0.365 nan 8.250 nan 0.000 0.440 201 Y N 2.338 122.857 120.300 0.366 0.000 2.360 201 Y HA 0.508 5.059 4.550 0.002 0.000 0.337 201 Y C -1.519 174.374 175.900 -0.013 0.000 1.039 201 Y CA -1.275 56.838 58.100 0.021 0.000 1.109 201 Y CB 0.887 39.210 38.460 -0.228 0.000 1.201 201 Y HN 0.553 nan 8.280 nan 0.000 0.458 202 F N 6.125 125.435 119.950 -1.067 0.000 2.722 202 F HA 0.326 4.854 4.527 0.002 0.000 0.336 202 F C -0.621 174.645 175.800 -0.890 0.000 1.216 202 F CA -1.311 56.073 58.000 -1.027 0.000 1.065 202 F CB 1.073 39.245 39.000 -1.380 0.000 1.325 202 F HN 0.643 nan 8.300 nan 0.000 0.524 203 K N 4.864 124.457 120.400 -1.346 0.000 3.278 203 K HA -0.180 4.141 4.320 0.002 0.000 0.270 203 K C 0.863 177.131 176.600 -0.554 0.000 0.955 203 K CA 1.075 56.810 56.287 -0.921 0.000 0.723 203 K CB -1.516 30.338 32.500 -1.076 0.000 1.382 203 K HN 1.527 nan 8.250 nan 0.000 0.461 204 G N -0.737 107.738 108.800 -0.541 0.000 2.176 204 G HA2 -0.271 3.691 3.960 0.002 0.000 0.253 204 G HA3 -0.271 3.691 3.960 0.002 0.000 0.253 204 G C -0.188 174.665 174.900 -0.078 0.000 0.979 204 G CA 0.212 45.248 45.100 -0.107 0.000 0.641 204 G HN 0.443 nan 8.290 nan 0.000 0.530 205 N N -0.635 117.878 118.700 -0.311 0.000 2.265 205 N HA 0.714 5.455 4.740 0.002 0.000 0.300 205 N C -1.235 174.106 175.510 -0.283 0.000 1.148 205 N CA -0.384 52.530 53.050 -0.228 0.000 0.772 205 N CB 1.445 39.745 38.487 -0.311 0.000 1.434 205 N HN -0.003 nan 8.380 nan 0.000 0.481 206 F N 1.060 121.025 119.950 0.025 0.000 2.458 206 F HA 0.477 5.006 4.527 0.003 0.000 0.330 206 F C -0.335 175.632 175.800 0.277 0.000 1.082 206 F CA -0.375 57.809 58.000 0.308 0.000 0.995 206 F CB 1.007 40.189 39.000 0.303 0.000 1.170 206 F HN 0.310 nan 8.300 nan 0.000 0.478 207 Y N 1.250 122.086 120.300 0.894 0.000 2.425 207 Y HA 0.391 4.942 4.550 0.002 0.000 0.344 207 Y C -1.267 174.844 175.900 0.352 0.000 0.969 207 Y CA -1.203 57.261 58.100 0.606 0.000 1.052 207 Y CB 1.757 40.528 38.460 0.519 0.000 1.215 207 Y HN 0.478 nan 8.280 nan 0.000 0.451 208 Y N 3.598 123.785 120.300 -0.188 0.000 2.328 208 Y HA 0.544 5.096 4.550 0.003 0.000 0.333 208 Y C -1.696 174.002 175.900 -0.335 0.000 0.958 208 Y CA -1.618 56.129 58.100 -0.590 0.000 1.167 208 Y CB 0.497 38.133 38.460 -1.373 0.000 1.151 208 Y HN 0.537 nan 8.280 nan 0.000 0.470 209 F N 5.097 124.643 119.950 -0.673 0.000 2.391 209 F HA 0.290 4.818 4.527 0.002 0.000 0.359 209 F C 0.801 176.126 175.800 -0.791 0.000 1.122 209 F CA -0.614 57.045 58.000 -0.568 0.000 1.120 209 F CB 1.012 39.723 39.000 -0.482 0.000 1.142 209 F HN 0.551 nan 8.300 nan 0.000 0.483 210 S N 4.026 119.354 115.700 -0.620 0.000 2.593 210 S HA 0.327 4.798 4.470 0.002 0.000 0.269 210 S C 0.578 174.932 174.600 -0.409 0.000 1.334 210 S CA -0.646 57.078 58.200 -0.794 0.000 1.015 210 S CB 0.954 63.233 63.200 -1.535 0.000 0.912 210 S HN 0.710 nan 8.310 nan 0.000 0.541 211 L N 0.631 121.666 121.223 -0.313 0.000 2.590 211 L HA 0.457 4.798 4.340 0.002 0.000 0.227 211 L C 0.101 176.892 176.870 -0.131 0.000 1.099 211 L CA 0.159 54.897 54.840 -0.171 0.000 0.872 211 L CB -0.106 41.889 42.059 -0.107 0.000 1.088 211 L HN 0.572 nan 8.230 nan 0.000 0.479 212 I N 1.507 121.992 120.570 -0.142 0.000 2.474 212 I HA 0.344 4.515 4.170 0.002 0.000 0.294 212 I C -2.364 173.761 176.117 0.013 0.000 1.005 212 I CA -1.937 59.335 61.300 -0.046 0.000 1.113 212 I CB 2.709 40.710 38.000 0.002 0.000 1.289 212 I HN -0.240 nan 8.210 nan 0.000 0.436 213 P HA 0.428 nan 4.420 nan 0.000 0.284 213 P C -1.450 175.978 177.300 0.214 0.000 1.258 213 P CA -0.629 62.559 63.100 0.147 0.000 0.824 213 P CB 1.667 33.396 31.700 0.049 0.000 1.038 214 K N -0.298 120.295 120.400 0.322 0.000 2.533 214 K HA 0.401 4.723 4.320 0.002 0.000 0.272 214 K C -0.024 176.772 176.600 0.327 0.000 0.985 214 K CA -0.668 55.752 56.287 0.221 0.000 0.876 214 K CB 1.746 34.282 32.500 0.060 0.000 1.452 214 K HN 0.473 nan 8.250 nan 0.000 0.439 215 T N -2.305 112.377 114.554 0.213 0.000 2.748 215 T HA -0.017 4.335 4.350 0.002 0.000 0.304 215 T C 1.009 175.741 174.700 0.054 0.000 1.041 215 T CA -0.230 62.029 62.100 0.266 0.000 1.033 215 T CB 0.460 69.431 68.868 0.171 0.000 0.995 215 T HN 0.788 nan 8.240 nan 0.000 0.536 216 W N 0.509 121.508 121.300 -0.501 0.000 2.335 216 W HA -0.187 4.474 4.660 0.001 0.000 0.311 216 W C 2.148 178.448 176.519 -0.365 0.000 1.213 216 W CA 1.339 58.100 57.345 -0.972 0.000 1.274 216 W CB -0.503 28.219 29.460 -1.229 0.000 1.148 216 W HN 0.834 nan 8.180 nan 0.000 0.498 217 Y N 0.605 120.949 120.300 0.073 0.000 2.263 217 Y HA -0.137 4.414 4.550 0.001 0.000 0.292 217 Y C 2.605 178.424 175.900 -0.136 0.000 1.130 217 Y CA 2.201 60.324 58.100 0.038 0.000 1.179 217 Y CB -0.803 37.757 38.460 0.166 0.000 0.998 217 Y HN -0.180 nan 8.280 nan 0.000 0.532 218 S N 0.040 115.639 115.700 -0.168 0.000 2.423 218 S HA -0.142 4.329 4.470 0.002 0.000 0.231 218 S C 2.215 176.581 174.600 -0.390 0.000 1.014 218 S CA 0.825 58.884 58.200 -0.236 0.000 0.965 218 S CB -0.582 62.578 63.200 -0.066 0.000 0.785 218 S HN 0.601 nan 8.310 nan 0.000 0.495 219 A N 1.640 124.132 122.820 -0.548 0.000 1.873 219 A HA -0.101 4.220 4.320 0.002 0.000 0.215 219 A C 2.024 179.141 177.584 -0.779 0.000 1.186 219 A CA 1.794 53.221 52.037 -1.017 0.000 0.616 219 A CB -0.716 17.668 19.000 -1.028 0.000 0.823 219 A HN 0.445 nan 8.150 nan 0.000 0.442 220 E N 0.320 120.064 120.200 -0.761 0.000 2.097 220 E HA -0.248 4.103 4.350 0.002 0.000 0.196 220 E C 2.075 178.421 176.600 -0.423 0.000 1.000 220 E CA 2.108 58.144 56.400 -0.608 0.000 0.804 220 E CB -0.427 28.816 29.700 -0.761 0.000 0.740 220 E HN 0.701 nan 8.360 nan 0.000 0.454 221 Q N -1.154 118.323 119.800 -0.539 0.000 2.170 221 Q HA -0.139 4.203 4.340 0.002 0.000 0.203 221 Q C 2.057 177.929 176.000 -0.214 0.000 0.976 221 Q CA 1.349 56.920 55.803 -0.387 0.000 0.858 221 Q CB -0.274 28.198 28.738 -0.443 0.000 0.907 221 Q HN 0.403 nan 8.270 nan 0.000 0.433 222 F N 0.366 120.117 119.950 -0.332 0.000 2.102 222 F HA -0.274 4.254 4.527 0.002 0.000 0.298 222 F C 2.220 177.936 175.800 -0.140 0.000 1.105 222 F CA 1.223 59.098 58.000 -0.208 0.000 1.239 222 F CB -0.275 38.596 39.000 -0.213 0.000 0.991 222 F HN 0.065 nan 8.300 nan 0.000 0.474 223 c N -0.254 118.405 118.600 0.098 0.000 2.413 223 c HA -0.181 4.390 4.570 0.002 0.000 0.276 223 c C 2.814 176.847 174.090 -0.095 0.000 1.236 223 c CA 1.175 57.558 56.329 0.089 0.000 1.735 223 c CB -1.250 41.312 42.510 0.086 0.000 2.031 223 c HN 0.427 nan 8.230 nan 0.000 0.474 224 V N 1.809 121.620 119.914 -0.172 0.000 2.515 224 V HA -0.168 3.953 4.120 0.002 0.000 0.250 224 V C 2.585 178.557 176.094 -0.203 0.000 1.058 224 V CA 2.364 64.532 62.300 -0.220 0.000 1.064 224 V CB -0.819 30.899 31.823 -0.175 0.000 0.675 224 V HN 0.786 nan 8.190 nan 0.000 0.461 225 S N 0.246 115.806 115.700 -0.233 0.000 2.474 225 S HA -0.111 4.360 4.470 0.002 0.000 0.235 225 S C 1.568 176.009 174.600 -0.265 0.000 0.997 225 S CA 0.670 58.718 58.200 -0.253 0.000 0.949 225 S CB -0.184 62.825 63.200 -0.318 0.000 0.766 225 S HN 0.496 nan 8.310 nan 0.000 0.517 226 R N 1.573 121.921 120.500 -0.253 0.000 2.552 226 R HA 0.338 4.679 4.340 0.002 0.000 0.314 226 R C 0.018 176.242 176.300 -0.126 0.000 1.041 226 R CA -0.269 55.736 56.100 -0.159 0.000 1.076 226 R CB -1.377 28.898 30.300 -0.042 0.000 1.290 226 R HN 0.439 nan 8.270 nan 0.000 0.563 227 N N 1.419 120.021 118.700 -0.163 0.000 2.738 227 N HA -0.172 4.570 4.740 0.002 0.000 0.249 227 N C -0.785 174.620 175.510 -0.175 0.000 1.047 227 N CA 1.233 54.176 53.050 -0.178 0.000 0.707 227 N CB -0.455 37.924 38.487 -0.179 0.000 0.937 227 N HN 0.520 nan 8.380 nan 0.000 0.545 228 S N -1.286 114.313 115.700 -0.168 0.000 2.819 228 S HA 0.686 5.158 4.470 0.002 0.000 0.299 228 S C -1.017 173.417 174.600 -0.276 0.000 1.192 228 S CA -0.851 57.295 58.200 -0.089 0.000 0.847 228 S CB 3.104 66.443 63.200 0.231 0.000 1.224 228 S HN 0.229 nan 8.310 nan 0.000 0.537 229 H N -0.664 118.466 119.070 0.099 0.000 2.985 229 H HA 0.483 5.040 4.556 0.002 0.000 0.360 229 H C -0.748 174.626 175.328 0.078 0.000 1.221 229 H CA -0.724 55.360 56.048 0.059 0.000 1.121 229 H CB 1.299 31.103 29.762 0.069 0.000 1.854 229 H HN 0.555 nan 8.280 nan 0.000 0.551 230 L N 1.280 122.596 121.223 0.155 0.000 2.559 230 L HA -0.048 4.294 4.340 0.002 0.000 0.282 230 L C 1.248 178.235 176.870 0.195 0.000 1.232 230 L CA 0.610 55.525 54.840 0.124 0.000 0.885 230 L CB 0.192 42.223 42.059 -0.047 0.000 1.131 230 L HN 0.507 nan 8.230 nan 0.000 0.498 231 T N 2.359 117.018 114.554 0.175 0.000 2.916 231 T HA 0.150 4.502 4.350 0.002 0.000 0.303 231 T C 0.420 175.111 174.700 -0.016 0.000 1.025 231 T CA -0.634 61.537 62.100 0.118 0.000 1.142 231 T CB 0.350 69.321 68.868 0.171 0.000 0.947 231 T HN 0.751 nan 8.240 nan 0.000 0.544 232 S N 3.188 118.729 115.700 -0.265 0.000 2.669 232 S HA 0.674 5.145 4.470 0.002 0.000 0.270 232 S C -0.563 173.573 174.600 -0.773 0.000 1.225 232 S CA -0.844 56.710 58.200 -1.077 0.000 0.991 232 S CB 1.312 63.859 63.200 -1.087 0.000 0.987 232 S HN 0.572 nan 8.310 nan 0.000 0.552 233 V N 1.413 120.717 119.914 -1.016 0.000 2.524 233 V HA 0.500 4.621 4.120 0.002 0.000 0.297 233 V C 0.485 176.580 176.094 0.002 0.000 1.035 233 V CA -0.188 61.991 62.300 -0.202 0.000 0.867 233 V CB 1.269 33.209 31.823 0.195 0.000 1.004 233 V HN 1.190 nan 8.190 nan 0.000 0.426 234 T N -1.036 113.540 114.554 0.036 0.000 3.111 234 T HA 0.380 4.731 4.350 0.002 0.000 0.284 234 T C 0.293 175.109 174.700 0.192 0.000 0.983 234 T CA 0.355 62.532 62.100 0.128 0.000 0.900 234 T CB 0.254 69.143 68.868 0.036 0.000 1.132 234 T HN 0.907 nan 8.240 nan 0.000 0.531 235 S N -0.571 115.252 115.700 0.205 0.000 2.587 235 S HA 0.439 4.911 4.470 0.002 0.000 0.269 235 S C 0.497 175.245 174.600 0.246 0.000 1.154 235 S CA -0.529 57.813 58.200 0.236 0.000 0.824 235 S CB 1.800 65.093 63.200 0.155 0.000 1.118 235 S HN 0.122 nan 8.310 nan 0.000 0.462 236 E N 1.199 121.586 120.200 0.313 0.000 2.077 236 E HA -0.171 4.180 4.350 0.002 0.000 0.193 236 E C 1.837 178.508 176.600 0.117 0.000 0.989 236 E CA 1.954 58.515 56.400 0.267 0.000 0.800 236 E CB -0.285 29.558 29.700 0.239 0.000 0.746 236 E HN 0.761 nan 8.360 nan 0.000 0.452 237 S N 0.110 115.894 115.700 0.139 0.000 2.383 237 S HA -0.213 4.258 4.470 0.002 0.000 0.227 237 S C 2.021 176.681 174.600 0.099 0.000 1.026 237 S CA 1.309 59.602 58.200 0.156 0.000 0.981 237 S CB -0.232 63.126 63.200 0.264 0.000 0.818 237 S HN 0.394 nan 8.310 nan 0.000 0.472 238 E N 0.998 121.289 120.200 0.153 0.000 2.072 238 E HA -0.233 4.118 4.350 0.002 0.000 0.191 238 E C 2.300 178.838 176.600 -0.105 0.000 0.985 238 E CA 1.191 57.628 56.400 0.062 0.000 0.801 238 E CB -0.244 29.558 29.700 0.171 0.000 0.750 238 E HN 0.613 nan 8.360 nan 0.000 0.452 239 Q N 1.209 120.906 119.800 -0.172 0.000 2.096 239 Q HA -0.251 4.090 4.340 0.002 0.000 0.204 239 Q C 1.885 177.814 176.000 -0.119 0.000 0.982 239 Q CA 2.296 57.946 55.803 -0.255 0.000 0.850 239 Q CB -0.170 28.151 28.738 -0.696 0.000 0.901 239 Q HN 0.385 nan 8.270 nan 0.000 0.422 240 E N -1.136 118.982 120.200 -0.137 0.000 2.051 240 E HA -0.208 4.144 4.350 0.002 0.000 0.192 240 E C 1.747 178.025 176.600 -0.536 0.000 0.991 240 E CA 1.126 57.329 56.400 -0.328 0.000 0.799 240 E CB -0.410 29.186 29.700 -0.172 0.000 0.748 240 E HN 0.481 nan 8.360 nan 0.000 0.449 241 F N 1.387 120.963 119.950 -0.623 0.000 2.091 241 F HA -0.221 4.307 4.527 0.002 0.000 0.299 241 F C 1.811 177.268 175.800 -0.572 0.000 1.103 241 F CA 1.622 59.158 58.000 -0.773 0.000 1.228 241 F CB -0.226 37.940 39.000 -1.390 0.000 0.984 241 F HN 0.030 nan 8.300 nan 0.000 0.477 242 L N -0.743 120.168 121.223 -0.520 0.000 2.044 242 L HA -0.202 4.139 4.340 0.002 0.000 0.205 242 L C 2.591 179.300 176.870 -0.269 0.000 1.075 242 L CA 1.579 56.185 54.840 -0.389 0.000 0.747 242 L CB -1.257 40.708 42.059 -0.156 0.000 0.903 242 L HN 0.412 nan 8.230 nan 0.000 0.435 243 Y N 0.195 120.365 120.300 -0.217 0.000 2.263 243 Y HA -0.084 4.467 4.550 0.002 0.000 0.292 243 Y C 2.254 178.036 175.900 -0.195 0.000 1.130 243 Y CA 0.694 58.704 58.100 -0.149 0.000 1.179 243 Y CB -0.703 37.697 38.460 -0.100 0.000 0.998 243 Y HN -0.070 nan 8.280 nan 0.000 0.532 244 K N 0.152 120.095 120.400 -0.761 0.000 2.057 244 K HA -0.086 4.235 4.320 0.002 0.000 0.206 244 K C 1.980 178.300 176.600 -0.468 0.000 1.050 244 K CA 1.885 57.820 56.287 -0.585 0.000 0.935 244 K CB -0.343 31.756 32.500 -0.668 0.000 0.715 244 K HN 0.357 nan 8.250 nan 0.000 0.439 245 T N 1.120 115.272 114.554 -0.670 0.000 2.867 245 T HA -0.099 4.252 4.350 0.002 0.000 0.268 245 T C 1.957 176.249 174.700 -0.680 0.000 1.057 245 T CA 1.191 62.788 62.100 -0.839 0.000 1.136 245 T CB -0.169 67.836 68.868 -1.437 0.000 0.874 245 T HN 0.292 nan 8.240 nan 0.000 0.466 246 A N 0.911 123.494 122.820 -0.396 0.000 2.019 246 A HA 0.331 4.652 4.320 0.002 0.000 0.219 246 A C 2.112 179.719 177.584 0.038 0.000 1.164 246 A CA 1.265 53.232 52.037 -0.117 0.000 0.644 246 A CB -1.228 17.806 19.000 0.057 0.000 0.805 246 A HN 0.813 nan 8.150 nan 0.000 0.449 247 G N -2.090 106.677 108.800 -0.054 0.000 2.283 247 G HA2 0.128 4.089 3.960 0.002 0.000 0.280 247 G HA3 0.128 4.089 3.960 0.002 0.000 0.280 247 G C 1.462 176.375 174.900 0.021 0.000 1.029 247 G CA 1.008 46.086 45.100 -0.036 0.000 0.840 247 G HN 2.126 nan 8.290 nan 0.000 0.505 248 G N -2.224 106.611 108.800 0.059 0.000 2.175 248 G HA2 -0.196 3.765 3.960 0.002 0.000 0.244 248 G HA3 -0.196 3.765 3.960 0.002 0.000 0.244 248 G C 0.408 175.326 174.900 0.029 0.000 0.982 248 G CA 0.505 45.628 45.100 0.039 0.000 0.641 248 G HN 1.285 nan 8.290 nan 0.000 0.527 249 L N 0.633 121.898 121.223 0.069 0.000 2.375 249 L HA 0.620 4.962 4.340 0.002 0.000 0.268 249 L C 0.987 177.835 176.870 -0.037 0.000 1.058 249 L CA -1.185 53.642 54.840 -0.021 0.000 0.803 249 L CB 1.275 43.280 42.059 -0.091 0.000 1.212 249 L HN 0.015 nan 8.230 nan 0.000 0.451 250 I N 1.493 121.930 120.570 -0.220 0.000 2.371 250 I HA 0.185 4.356 4.170 0.002 0.000 0.290 250 I C -1.015 174.841 176.117 -0.435 0.000 1.028 250 I CA -0.039 61.059 61.300 -0.336 0.000 1.345 250 I CB 0.312 37.942 38.000 -0.616 0.000 1.407 250 I HN 0.362 nan 8.210 nan 0.000 0.501 251 Y N 3.985 124.157 120.300 -0.213 0.000 2.361 251 Y HA 0.283 4.834 4.550 0.002 0.000 0.337 251 Y C -0.412 175.486 175.900 -0.003 0.000 0.965 251 Y CA -0.744 57.310 58.100 -0.077 0.000 1.091 251 Y CB 1.336 39.780 38.460 -0.026 0.000 1.182 251 Y HN 0.499 nan 8.280 nan 0.000 0.450 252 W N 5.901 127.374 121.300 0.288 0.000 2.257 252 W HA 0.294 4.956 4.660 0.003 0.000 0.337 252 W C 0.341 177.008 176.519 0.246 0.000 1.321 252 W CA -0.210 57.324 57.345 0.315 0.000 1.267 252 W CB 0.355 30.033 29.460 0.364 0.000 1.187 252 W HN 0.382 nan 8.180 nan 0.000 0.565 253 I N -0.282 120.617 120.570 0.549 0.000 3.436 253 I HA 0.750 4.921 4.170 0.002 0.000 0.300 253 I C 1.133 177.555 176.117 0.508 0.000 1.131 253 I CA -1.252 60.269 61.300 0.368 0.000 1.001 253 I CB 1.199 39.315 38.000 0.193 0.000 1.305 253 I HN 0.470 nan 8.210 nan 0.000 0.494 254 G N 1.806 110.909 108.800 0.504 0.000 3.279 254 G HA2 0.252 4.213 3.960 0.002 0.000 0.230 254 G HA3 0.252 4.213 3.960 0.002 0.000 0.230 254 G C 0.334 175.694 174.900 0.766 0.000 1.230 254 G CA -0.235 45.252 45.100 0.646 0.000 0.891 254 G HN 0.362 nan 8.290 nan 0.000 0.518 255 L N 1.034 122.571 121.223 0.523 0.000 2.360 255 L HA 0.471 4.812 4.340 0.002 0.000 0.276 255 L C 0.475 177.504 176.870 0.265 0.000 1.121 255 L CA 0.085 55.000 54.840 0.125 0.000 0.845 255 L CB 1.401 43.308 42.059 -0.253 0.000 1.143 255 L HN 0.052 nan 8.230 nan 0.000 0.452 256 T N 2.768 117.425 114.554 0.172 0.000 2.802 256 T HA 0.313 4.665 4.350 0.002 0.000 0.311 256 T C -0.950 173.543 174.700 -0.345 0.000 1.405 256 T CA -0.841 61.153 62.100 -0.178 0.000 1.016 256 T CB 1.373 69.885 68.868 -0.593 0.000 1.352 256 T HN 0.447 nan 8.240 nan 0.000 0.498 257 K N 1.222 121.245 120.400 -0.629 0.000 2.185 257 K HA 0.772 5.093 4.320 0.002 0.000 0.271 257 K C -0.572 175.778 176.600 -0.417 0.000 1.013 257 K CA -0.586 55.284 56.287 -0.696 0.000 0.943 257 K CB 1.352 33.362 32.500 -0.817 0.000 0.998 257 K HN 0.681 nan 8.250 nan 0.000 0.468 258 A N 1.081 123.691 122.820 -0.348 0.000 2.594 258 A HA 0.771 5.092 4.320 0.002 0.000 0.295 258 A C -0.534 176.934 177.584 -0.194 0.000 1.071 258 A CA -0.152 51.752 52.037 -0.222 0.000 0.685 258 A CB 1.536 20.452 19.000 -0.139 0.000 1.285 258 A HN 0.817 nan 8.150 nan 0.000 0.405 259 G N 0.054 108.765 108.800 -0.147 0.000 2.787 259 G HA2 0.028 3.989 3.960 0.002 0.000 0.685 259 G HA3 0.028 3.989 3.960 0.002 0.000 0.685 259 G C 0.651 175.465 174.900 -0.144 0.000 1.437 259 G CA 0.344 45.371 45.100 -0.120 0.000 0.872 259 G HN 1.956 nan 8.290 nan 0.000 0.566 260 M N 0.049 119.582 119.600 -0.112 0.000 2.159 260 M HA -0.028 4.454 4.480 0.002 0.000 0.263 260 M C 2.184 178.409 176.300 -0.125 0.000 1.063 260 M CA 2.564 57.796 55.300 -0.113 0.000 1.110 260 M CB -0.239 32.312 32.600 -0.082 0.000 1.374 260 M HN 0.743 nan 8.290 nan 0.000 0.411 261 E N -0.072 120.061 120.200 -0.112 0.000 2.409 261 E HA -0.001 4.350 4.350 0.002 0.000 0.198 261 E C 0.894 177.402 176.600 -0.154 0.000 1.024 261 E CA 0.486 56.822 56.400 -0.107 0.000 0.861 261 E CB -0.143 29.513 29.700 -0.073 0.000 0.788 261 E HN 0.816 nan 8.360 nan 0.000 0.521 262 G N 2.468 111.136 108.800 -0.219 0.000 2.182 262 G HA2 -0.204 3.757 3.960 0.002 0.000 0.248 262 G HA3 -0.204 3.757 3.960 0.002 0.000 0.248 262 G C -0.559 174.098 174.900 -0.406 0.000 1.042 262 G CA 0.015 44.914 45.100 -0.334 0.000 0.775 262 G HN 0.145 nan 8.290 nan 0.000 0.501 263 D N -0.551 119.667 120.400 -0.305 0.000 2.382 263 D HA 0.349 4.990 4.640 0.002 0.000 0.245 263 D C 0.877 176.909 176.300 -0.447 0.000 1.120 263 D CA -0.014 53.828 54.000 -0.263 0.000 0.890 263 D CB 0.462 41.194 40.800 -0.114 0.000 1.201 263 D HN 0.327 nan 8.370 nan 0.000 0.433 264 W N 1.163 122.210 121.300 -0.421 0.000 2.150 264 W HA 0.256 4.917 4.660 0.002 0.000 0.341 264 W C 0.949 176.902 176.519 -0.943 0.000 1.276 264 W CA -0.067 56.846 57.345 -0.719 0.000 1.238 264 W CB 0.581 29.495 29.460 -0.909 0.000 1.128 264 W HN 0.254 nan 8.180 nan 0.000 0.581 265 S N 0.838 116.252 115.700 -0.476 0.000 2.671 265 S HA 0.622 5.093 4.470 0.002 0.000 0.277 265 S C -1.724 172.759 174.600 -0.195 0.000 1.165 265 S CA -1.289 56.745 58.200 -0.277 0.000 0.822 265 S CB 1.121 64.271 63.200 -0.084 0.000 1.150 265 S HN 0.467 nan 8.310 nan 0.000 0.479 266 W N 0.567 122.013 121.300 0.243 0.000 2.529 266 W HA 0.585 5.246 4.660 0.001 0.000 0.321 266 W C 1.235 177.844 176.519 0.151 0.000 1.047 266 W CA -0.882 56.601 57.345 0.229 0.000 1.216 266 W CB 1.888 31.489 29.460 0.235 0.000 1.357 266 W HN 0.606 nan 8.180 nan 0.000 0.489 267 V N 3.060 123.245 119.914 0.452 0.000 2.626 267 V HA -0.249 3.872 4.120 0.002 0.000 0.252 267 V C 1.677 177.728 176.094 -0.071 0.000 1.067 267 V CA 2.538 64.990 62.300 0.254 0.000 1.081 267 V CB -0.352 31.703 31.823 0.386 0.000 0.686 267 V HN 0.712 nan 8.190 nan 0.000 0.468 268 D N -1.667 118.704 120.400 -0.048 0.000 2.352 268 D HA -0.055 4.586 4.640 0.002 0.000 0.232 268 D C 0.737 176.999 176.300 -0.064 0.000 1.055 268 D CA 0.755 54.583 54.000 -0.287 0.000 0.891 268 D CB -0.293 40.493 40.800 -0.022 0.000 0.897 268 D HN 0.523 nan 8.370 nan 0.000 0.529 269 D N -1.207 119.234 120.400 0.069 0.000 3.028 269 D HA -0.150 4.491 4.640 0.002 0.000 0.207 269 D C -0.541 175.868 176.300 0.182 0.000 1.100 269 D CA 1.083 55.158 54.000 0.125 0.000 0.995 269 D CB -2.200 38.640 40.800 0.066 0.000 1.108 269 D HN 0.287 nan 8.370 nan 0.000 0.421 270 T N 2.403 117.085 114.554 0.213 0.000 2.871 270 T HA 0.224 4.575 4.350 0.002 0.000 0.296 270 T C -2.190 172.753 174.700 0.406 0.000 0.998 270 T CA -0.423 61.815 62.100 0.229 0.000 1.162 270 T CB 0.915 69.834 68.868 0.086 0.000 0.947 270 T HN -0.039 nan 8.240 nan 0.000 0.536 271 P HA 0.095 nan 4.420 nan 0.000 0.265 271 P C -0.561 177.022 177.300 0.473 0.000 1.193 271 P CA -0.295 63.000 63.100 0.326 0.000 0.765 271 P CB 0.244 32.073 31.700 0.215 0.000 0.823 272 F N 3.715 123.847 119.950 0.304 0.000 2.424 272 F HA 0.230 4.758 4.527 0.002 0.000 0.356 272 F C 0.682 176.642 175.800 0.267 0.000 1.110 272 F CA -0.403 57.770 58.000 0.288 0.000 1.161 272 F CB 0.262 39.290 39.000 0.047 0.000 1.115 272 F HN 0.172 nan 8.300 nan 0.000 0.507 273 N N 6.549 125.164 118.700 -0.143 0.000 2.521 273 N HA 0.043 4.784 4.740 0.002 0.000 0.236 273 N C 0.885 176.277 175.510 -0.198 0.000 1.067 273 N CA 0.087 53.097 53.050 -0.065 0.000 0.939 273 N CB 0.831 39.324 38.487 0.010 0.000 1.201 273 N HN 0.853 nan 8.380 nan 0.000 0.511 274 K N 2.497 122.944 120.400 0.077 0.000 2.057 274 K HA -0.062 4.259 4.320 0.002 0.000 0.207 274 K C 1.317 177.993 176.600 0.127 0.000 1.049 274 K CA 1.018 57.451 56.287 0.244 0.000 0.931 274 K CB 0.261 32.984 32.500 0.372 0.000 0.714 274 K HN 0.288 nan 8.250 nan 0.000 0.440 275 V N 1.455 121.410 119.914 0.068 0.000 2.261 275 V HA -0.246 3.875 4.120 0.002 0.000 0.246 275 V C 2.315 178.382 176.094 -0.044 0.000 1.047 275 V CA 1.694 64.009 62.300 0.025 0.000 1.015 275 V CB -0.381 31.454 31.823 0.020 0.000 0.642 275 V HN 0.421 nan 8.190 nan 0.000 0.446 276 Q N -0.627 119.130 119.800 -0.072 0.000 2.378 276 Q HA 0.013 4.355 4.340 0.002 0.000 0.205 276 Q C 2.284 178.081 176.000 -0.340 0.000 0.954 276 Q CA 0.947 56.655 55.803 -0.158 0.000 0.901 276 Q CB 0.025 28.723 28.738 -0.066 0.000 0.981 276 Q HN 0.597 nan 8.270 nan 0.000 0.483 277 S N 0.374 115.950 115.700 -0.206 0.000 2.503 277 S HA 0.136 4.607 4.470 0.002 0.000 0.217 277 S C 1.854 176.349 174.600 -0.175 0.000 0.999 277 S CA 0.431 58.522 58.200 -0.181 0.000 0.914 277 S CB 0.253 63.489 63.200 0.061 0.000 0.782 277 S HN 0.421 nan 8.310 nan 0.000 0.520 278 A N 3.093 125.889 122.820 -0.041 0.000 1.940 278 A HA -0.212 4.109 4.320 0.002 0.000 0.219 278 A C 2.068 179.625 177.584 -0.044 0.000 1.176 278 A CA 1.619 53.718 52.037 0.104 0.000 0.631 278 A CB -0.585 18.445 19.000 0.051 0.000 0.814 278 A HN 0.659 nan 8.150 nan 0.000 0.446 279 R N -2.083 118.221 120.500 -0.328 0.000 2.285 279 R HA -0.006 4.336 4.340 0.002 0.000 0.213 279 R C 0.746 176.837 176.300 -0.349 0.000 1.068 279 R CA 1.271 57.156 56.100 -0.359 0.000 1.004 279 R CB -0.416 29.598 30.300 -0.476 0.000 0.873 279 R HN 0.413 nan 8.270 nan 0.000 0.467 280 F N -0.552 119.102 119.950 -0.494 0.000 2.746 280 F HA 0.287 4.816 4.527 0.002 0.000 0.297 280 F C 0.253 175.423 175.800 -1.049 0.000 1.113 280 F CA -1.560 55.828 58.000 -1.020 0.000 1.367 280 F CB -0.258 37.605 39.000 -1.894 0.000 1.111 280 F HN -0.074 nan 8.300 nan 0.000 0.590 281 W N 1.046 122.162 121.300 -0.307 0.000 2.261 281 W HA 0.434 5.095 4.660 0.002 0.000 0.323 281 W C 0.287 176.766 176.519 -0.066 0.000 1.243 281 W CA -0.733 56.571 57.345 -0.068 0.000 1.210 281 W CB 0.309 29.784 29.460 0.024 0.000 1.149 281 W HN -0.285 nan 8.180 nan 0.000 0.562 282 I N 5.263 125.980 120.570 0.246 0.000 2.775 282 I HA -0.067 4.105 4.170 0.002 0.000 0.290 282 I C -1.651 174.544 176.117 0.130 0.000 1.203 282 I CA -1.389 59.990 61.300 0.132 0.000 1.433 282 I CB 0.001 38.072 38.000 0.118 0.000 1.354 282 I HN 0.011 nan 8.210 nan 0.000 0.579 283 P HA -0.059 nan 4.420 nan 0.000 0.261 283 P C 0.771 178.091 177.300 0.033 0.000 1.173 283 P CA 1.041 64.165 63.100 0.040 0.000 0.760 283 P CB 0.420 32.130 31.700 0.017 0.000 0.783 284 G N 1.556 110.363 108.800 0.011 0.000 2.217 284 G HA2 -0.179 3.782 3.960 0.002 0.000 0.246 284 G HA3 -0.179 3.782 3.960 0.002 0.000 0.246 284 G C 0.029 174.913 174.900 -0.027 0.000 0.990 284 G CA -0.292 44.805 45.100 -0.006 0.000 0.627 284 G HN 0.529 nan 8.290 nan 0.000 0.522 285 E N 1.436 121.626 120.200 -0.015 0.000 2.222 285 E HA 0.508 4.859 4.350 0.002 0.000 0.272 285 E C -2.559 173.760 176.600 -0.468 0.000 0.982 285 E CA -1.945 54.401 56.400 -0.090 0.000 0.842 285 E CB 1.870 31.669 29.700 0.165 0.000 1.144 285 E HN 0.243 nan 8.360 nan 0.000 0.397 286 P HA 0.112 nan 4.420 nan 0.000 0.280 286 P C 0.024 177.214 177.300 -0.184 0.000 1.244 286 P CA -0.239 62.537 63.100 -0.540 0.000 0.784 286 P CB 0.593 31.870 31.700 -0.704 0.000 0.913 287 N N 1.878 120.550 118.700 -0.047 0.000 2.184 287 N HA -0.059 4.682 4.740 0.002 0.000 0.206 287 N C 0.381 175.906 175.510 0.026 0.000 1.151 287 N CA -0.316 52.728 53.050 -0.010 0.000 0.878 287 N CB -0.919 37.568 38.487 -0.000 0.000 1.014 287 N HN 0.217 nan 8.380 nan 0.000 0.512 288 N N 0.720 119.458 118.700 0.064 0.000 2.707 288 N HA -0.219 4.522 4.740 0.002 0.000 0.253 288 N C -0.586 174.943 175.510 0.031 0.000 0.998 288 N CA 0.727 53.816 53.050 0.064 0.000 0.751 288 N CB -1.506 37.021 38.487 0.066 0.000 0.920 288 N HN 0.609 nan 8.380 nan 0.000 0.539 289 A N 0.420 123.260 122.820 0.033 0.000 2.566 289 A HA 0.441 4.762 4.320 0.002 0.000 0.245 289 A C 1.760 179.349 177.584 0.009 0.000 1.056 289 A CA 0.871 52.922 52.037 0.024 0.000 0.757 289 A CB -0.544 18.477 19.000 0.036 0.000 0.979 289 A HN 1.628 nan 8.150 nan 0.000 0.508 290 G N 2.753 111.559 108.800 0.009 0.000 2.203 290 G HA2 -0.311 3.650 3.960 0.002 0.000 0.263 290 G HA3 -0.311 3.650 3.960 0.002 0.000 0.263 290 G C 0.342 175.243 174.900 0.002 0.000 1.012 290 G CA 0.451 45.554 45.100 0.005 0.000 0.749 290 G HN 1.578 nan 8.290 nan 0.000 0.512 291 N N -0.761 117.945 118.700 0.010 0.000 2.701 291 N HA -0.209 4.532 4.740 0.002 0.000 0.250 291 N C 0.270 175.790 175.510 0.016 0.000 1.046 291 N CA 1.488 54.560 53.050 0.036 0.000 0.733 291 N CB -1.175 37.338 38.487 0.044 0.000 0.973 291 N HN 0.888 nan 8.380 nan 0.000 0.541 292 N N -0.110 118.509 118.700 -0.135 0.000 2.475 292 N HA 0.027 4.768 4.740 0.002 0.000 0.272 292 N C -1.261 173.916 175.510 -0.554 0.000 1.482 292 N CA -0.027 52.815 53.050 -0.348 0.000 0.863 292 N CB 0.597 39.014 38.487 -0.117 0.000 1.400 292 N HN 0.205 nan 8.380 nan 0.000 0.489 293 E N 0.815 120.681 120.200 -0.557 0.000 2.346 293 E HA 0.184 4.535 4.350 0.002 0.000 0.239 293 E C -0.632 175.902 176.600 -0.109 0.000 0.943 293 E CA -0.497 55.775 56.400 -0.213 0.000 0.751 293 E CB 0.668 30.406 29.700 0.064 0.000 1.241 293 E HN 0.320 nan 8.360 nan 0.000 0.423 294 H N -0.066 119.033 119.070 0.047 0.000 2.784 294 H HA 0.250 4.807 4.556 0.002 0.000 0.273 294 H C 0.012 175.222 175.328 -0.196 0.000 1.112 294 H CA -0.377 55.562 56.048 -0.181 0.000 1.162 294 H CB 0.318 29.919 29.762 -0.268 0.000 1.586 294 H HN 0.294 nan 8.280 nan 0.000 0.548 295 c N -0.020 118.673 118.600 0.156 0.000 2.971 295 c HA 0.831 5.402 4.570 0.002 0.000 0.310 295 c C 0.919 175.312 174.090 0.505 0.000 1.285 295 c CA -0.795 55.538 56.329 0.006 0.000 1.593 295 c CB 1.942 44.032 42.510 -0.700 0.000 2.076 295 c HN 0.576 nan 8.230 nan 0.000 0.472 296 G N 1.450 110.524 108.800 0.456 0.000 2.524 296 G HA2 0.706 4.667 3.960 0.002 0.000 0.310 296 G HA3 0.706 4.667 3.960 0.002 0.000 0.310 296 G C -1.350 173.828 174.900 0.464 0.000 1.279 296 G CA -0.382 44.907 45.100 0.316 0.000 0.974 296 G HN 0.904 nan 8.290 nan 0.000 0.484 297 N N -0.415 118.423 118.700 0.230 0.000 2.509 297 N HA 0.542 5.283 4.740 0.002 0.000 0.280 297 N C -1.044 174.482 175.510 0.027 0.000 1.306 297 N CA -1.038 52.080 53.050 0.112 0.000 0.782 297 N CB 1.496 39.829 38.487 -0.256 0.000 1.493 297 N HN 0.357 nan 8.380 nan 0.000 0.498 298 I N 0.639 121.248 120.570 0.066 0.000 2.312 298 I HA 0.187 4.358 4.170 0.002 0.000 0.291 298 I C 1.187 177.323 176.117 0.032 0.000 1.031 298 I CA -0.226 61.160 61.300 0.144 0.000 1.293 298 I CB 1.144 39.254 38.000 0.183 0.000 1.403 298 I HN 0.773 nan 8.210 nan 0.000 0.484 299 K N 5.631 126.045 120.400 0.023 0.000 2.309 299 K HA 0.347 4.668 4.320 0.002 0.000 0.210 299 K C 0.558 177.143 176.600 -0.025 0.000 1.114 299 K CA 0.077 56.330 56.287 -0.057 0.000 0.912 299 K CB 0.506 32.967 32.500 -0.065 0.000 1.198 299 K HN 0.608 nan 8.250 nan 0.000 0.471 300 A N 2.869 125.677 122.820 -0.020 0.000 2.301 300 A HA 0.415 4.737 4.320 0.002 0.000 0.312 300 A C -2.472 175.039 177.584 -0.122 0.000 1.182 300 A CA -1.679 50.321 52.037 -0.062 0.000 0.826 300 A CB 0.496 19.452 19.000 -0.074 0.000 1.134 300 A HN 0.236 nan 8.150 nan 0.000 0.501 301 P HA 0.168 nan 4.420 nan 0.000 0.244 301 P C -0.488 176.462 177.300 -0.585 0.000 1.769 301 P CA 0.501 63.510 63.100 -0.152 0.000 1.102 301 P CB 0.116 31.838 31.700 0.036 0.000 1.937 302 S N 1.611 116.628 115.700 -1.139 0.000 2.587 302 S HA 0.263 4.734 4.470 0.002 0.000 0.269 302 S C 0.848 174.834 174.600 -1.024 0.000 1.154 302 S CA -0.705 56.879 58.200 -1.027 0.000 0.824 302 S CB 0.647 63.601 63.200 -0.409 0.000 1.118 302 S HN 0.096 nan 8.310 nan 0.000 0.462 303 L N 1.108 122.031 121.223 -0.500 0.000 2.081 303 L HA -0.067 4.274 4.340 0.002 0.000 0.212 303 L C 0.568 177.356 176.870 -0.135 0.000 1.080 303 L CA 1.294 56.059 54.840 -0.125 0.000 0.754 303 L CB -0.235 41.860 42.059 0.061 0.000 0.893 303 L HN 0.653 nan 8.230 nan 0.000 0.433 304 Q N -0.707 118.994 119.800 -0.166 0.000 2.553 304 Q HA 0.249 4.591 4.340 0.002 0.000 0.221 304 Q C 0.434 176.342 176.000 -0.153 0.000 1.219 304 Q CA 0.365 56.088 55.803 -0.134 0.000 0.955 304 Q CB 1.194 29.890 28.738 -0.071 0.000 1.399 304 Q HN 0.222 nan 8.270 nan 0.000 0.551 305 A N 1.760 124.467 122.820 -0.188 0.000 2.138 305 A HA 0.172 4.493 4.320 0.002 0.000 0.203 305 A C -0.423 177.235 177.584 0.123 0.000 1.286 305 A CA -0.248 51.746 52.037 -0.073 0.000 0.929 305 A CB 0.435 19.402 19.000 -0.056 0.000 0.975 305 A HN 0.509 nan 8.150 nan 0.000 0.480 306 W N 0.640 121.904 121.300 -0.061 0.000 2.251 306 W HA 0.603 5.265 4.660 0.003 0.000 0.329 306 W C 0.032 176.617 176.519 0.109 0.000 1.234 306 W CA -1.014 56.260 57.345 -0.118 0.000 1.228 306 W CB -0.001 29.113 29.460 -0.577 0.000 1.135 306 W HN 0.287 nan 8.180 nan 0.000 0.576 307 N N 1.730 120.632 118.700 0.336 0.000 2.225 307 N HA 0.164 4.906 4.740 0.002 0.000 0.298 307 N C -1.452 174.272 175.510 0.357 0.000 1.076 307 N CA -0.532 52.723 53.050 0.342 0.000 0.792 307 N CB 1.328 39.907 38.487 0.153 0.000 1.498 307 N HN 0.321 nan 8.380 nan 0.000 0.474 308 D N 1.595 122.228 120.400 0.388 0.000 2.256 308 D HA 0.572 5.213 4.640 0.002 0.000 0.250 308 D C -0.801 175.685 176.300 0.309 0.000 1.093 308 D CA -0.497 53.726 54.000 0.371 0.000 0.882 308 D CB 1.385 42.443 40.800 0.430 0.000 1.185 308 D HN 0.545 nan 8.370 nan 0.000 0.437 309 A N 2.574 125.629 122.820 0.392 0.000 2.566 309 A HA 0.665 4.986 4.320 0.002 0.000 0.292 309 A C -2.937 174.894 177.584 0.412 0.000 1.112 309 A CA -1.722 50.536 52.037 0.369 0.000 0.707 309 A CB 1.369 20.596 19.000 0.379 0.000 1.302 309 A HN 0.408 nan 8.150 nan 0.000 0.409 310 P HA 0.187 nan 4.420 nan 0.000 0.267 310 P C 0.521 178.039 177.300 0.362 0.000 1.205 310 P CA -0.143 63.077 63.100 0.200 0.000 0.765 310 P CB 0.379 32.158 31.700 0.132 0.000 0.828 311 c N 1.516 120.214 118.600 0.164 0.000 2.419 311 c HA -0.082 4.489 4.570 0.002 0.000 0.283 311 c C 1.655 175.855 174.090 0.184 0.000 1.373 311 c CA 0.896 57.260 56.329 0.058 0.000 1.781 311 c CB -1.214 41.235 42.510 -0.100 0.000 1.886 311 c HN 0.603 nan 8.230 nan 0.000 0.520 312 D N 0.587 121.100 120.400 0.188 0.000 2.340 312 D HA 0.029 4.670 4.640 0.002 0.000 0.220 312 D C 0.697 177.109 176.300 0.187 0.000 1.039 312 D CA 0.470 54.569 54.000 0.166 0.000 0.866 312 D CB -0.059 40.800 40.800 0.098 0.000 0.913 312 D HN 0.573 nan 8.370 nan 0.000 0.523 313 K N 1.150 121.720 120.400 0.284 0.000 2.295 313 K HA 0.147 4.468 4.320 0.002 0.000 0.270 313 K C 0.509 177.143 176.600 0.056 0.000 1.011 313 K CA 0.044 56.369 56.287 0.063 0.000 0.953 313 K CB 0.859 33.310 32.500 -0.082 0.000 0.956 313 K HN 0.009 nan 8.250 nan 0.000 0.477 314 T N 0.251 114.648 114.554 -0.263 0.000 2.744 314 T HA 0.566 4.917 4.350 0.002 0.000 0.291 314 T C -0.445 173.959 174.700 -0.492 0.000 0.957 314 T CA -0.651 61.372 62.100 -0.129 0.000 1.002 314 T CB -0.027 68.813 68.868 -0.046 0.000 0.919 314 T HN 0.239 nan 8.240 nan 0.000 0.468 315 F N 0.939 120.923 119.950 0.056 0.000 2.629 315 F HA 0.553 5.081 4.527 0.002 0.000 0.316 315 F C 0.232 176.029 175.800 -0.005 0.000 1.081 315 F CA -1.740 56.143 58.000 -0.195 0.000 0.954 315 F CB 1.387 39.988 39.000 -0.665 0.000 1.337 315 F HN 0.474 nan 8.300 nan 0.000 0.474 316 L N 1.514 122.752 121.223 0.024 0.000 2.472 316 L HA 0.174 4.516 4.340 0.002 0.000 0.273 316 L C -0.557 176.424 176.870 0.185 0.000 1.254 316 L CA 0.330 55.099 54.840 -0.117 0.000 0.823 316 L CB -0.000 41.668 42.059 -0.652 0.000 1.096 316 L HN 0.622 nan 8.230 nan 0.000 0.521 317 F N -1.132 118.960 119.950 0.236 0.000 2.645 317 F HA 0.737 5.265 4.527 0.002 0.000 0.310 317 F C -1.042 174.880 175.800 0.202 0.000 1.102 317 F CA -1.237 56.948 58.000 0.309 0.000 0.952 317 F CB 1.111 40.264 39.000 0.255 0.000 1.326 317 F HN 0.042 nan 8.300 nan 0.000 0.456 318 I N 2.347 123.061 120.570 0.241 0.000 2.418 318 I HA 0.443 4.614 4.170 0.002 0.000 0.287 318 I C -0.867 175.328 176.117 0.129 0.000 1.008 318 I CA -0.585 60.637 61.300 -0.130 0.000 1.104 318 I CB 1.570 39.268 38.000 -0.503 0.000 1.264 318 I HN 0.717 nan 8.210 nan 0.000 0.438 319 c N 4.924 123.638 118.600 0.191 0.000 2.351 319 c HA 0.586 5.157 4.570 0.002 0.000 0.359 319 c C 0.216 174.482 174.090 0.293 0.000 1.193 319 c CA -0.622 55.875 56.329 0.280 0.000 2.270 319 c CB 1.173 43.904 42.510 0.368 0.000 2.369 319 c HN 0.720 nan 8.230 nan 0.000 0.553 320 K N 1.567 122.132 120.400 0.277 0.000 2.468 320 K HA 0.664 4.985 4.320 0.002 0.000 0.252 320 K C -1.205 175.478 176.600 0.138 0.000 0.932 320 K CA -0.431 55.913 56.287 0.094 0.000 0.794 320 K CB 1.264 33.733 32.500 -0.053 0.000 1.241 320 K HN 0.980 nan 8.250 nan 0.000 0.428 321 R N 2.381 122.931 120.500 0.083 0.000 2.548 321 R HA 0.482 4.824 4.340 0.002 0.000 0.280 321 R C -3.093 173.235 176.300 0.046 0.000 1.061 321 R CA -2.074 54.047 56.100 0.036 0.000 0.915 321 R CB 1.530 31.798 30.300 -0.053 0.000 1.210 321 R HN 0.291 nan 8.270 nan 0.000 0.442 322 P HA -0.038 nan 4.420 nan 0.000 0.271 322 P C -1.227 176.174 177.300 0.169 0.000 1.218 322 P CA -0.329 62.812 63.100 0.070 0.000 0.780 322 P CB 0.239 31.957 31.700 0.029 0.000 0.901 323 Y N 3.314 123.690 120.300 0.127 0.000 2.544 323 Y HA 0.236 4.787 4.550 0.002 0.000 0.330 323 Y C -0.669 175.273 175.900 0.070 0.000 1.136 323 Y CA 0.102 58.307 58.100 0.175 0.000 1.417 323 Y CB 0.064 38.632 38.460 0.181 0.000 1.229 323 Y HN 0.050 nan 8.280 nan 0.000 0.532 324 V N 9.470 129.092 119.914 -0.486 0.000 2.409 324 V HA 0.311 4.433 4.120 0.002 0.000 0.290 324 V C -1.683 173.995 176.094 -0.693 0.000 1.017 324 V CA -1.622 60.373 62.300 -0.509 0.000 0.841 324 V CB 0.941 32.624 31.823 -0.232 0.000 1.003 324 V HN 0.781 nan 8.190 nan 0.000 0.426 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.831 63.100 -0.448 0.000 0.800 325 P CB 0.000 31.557 31.700 -0.238 0.000 0.726