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_B DATA FIRST_RESID 201 DATA SEQUENCE GSVQASDRLM KELRDIYRSQ SYKTGIYSVE LINDSLYDWH VKLQKVDPDS DATA SEQUENCE PLHSDLQILK EKEGIEYILL NFSFKDNFPF DPPFVRVVLP VLSGGYVLGG DATA SEQUENCE GALCMELLTK QGWSSAYSIE SVIMQINATL VKGKARVQFG 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 0.000 0.000 0.244 201 G C 0.000 174.928 174.900 0.047 0.000 0.946 201 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 202 S N -1.083 114.684 115.700 0.111 0.000 2.687 202 S HA 0.550 5.020 4.470 0.000 0.000 0.283 202 S C 1.291 175.969 174.600 0.131 0.000 1.170 202 S CA 0.060 58.327 58.200 0.112 0.000 1.008 202 S CB 1.604 64.871 63.200 0.111 0.000 1.026 202 S HN 0.996 nan 8.310 nan 0.000 0.541 203 V N 1.810 121.779 119.914 0.092 0.000 2.358 203 V HA -0.147 3.973 4.120 0.000 0.000 0.246 203 V C 2.768 178.903 176.094 0.068 0.000 1.047 203 V CA 1.743 64.087 62.300 0.075 0.000 1.035 203 V CB -0.976 30.879 31.823 0.054 0.000 0.658 203 V HN 0.817 nan 8.190 nan 0.000 0.452 204 Q N 0.262 120.102 119.800 0.067 0.000 2.084 204 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 204 Q C 2.422 178.443 176.000 0.036 0.000 0.978 204 Q CA 2.057 57.883 55.803 0.039 0.000 0.844 204 Q CB -0.836 27.926 28.738 0.039 0.000 0.898 204 Q HN 0.641 nan 8.270 nan 0.000 0.426 205 A N 0.701 123.581 122.820 0.101 0.000 1.873 205 A HA -0.128 4.192 4.320 0.000 0.000 0.215 205 A C 2.508 180.152 177.584 0.101 0.000 1.186 205 A CA 1.574 53.716 52.037 0.176 0.000 0.616 205 A CB -0.692 18.510 19.000 0.336 0.000 0.823 205 A HN 0.305 nan 8.150 nan 0.000 0.442 206 S N -0.317 115.447 115.700 0.106 0.000 2.369 206 S HA -0.268 4.202 4.470 0.000 0.000 0.225 206 S C 1.867 176.449 174.600 -0.031 0.000 1.043 206 S CA 2.070 60.276 58.200 0.010 0.000 1.074 206 S CB -0.505 62.743 63.200 0.079 0.000 0.962 206 S HN 0.743 nan 8.310 nan 0.000 0.433 207 D N 0.087 120.490 120.400 0.004 0.000 2.123 207 D HA -0.133 4.507 4.640 0.000 0.000 0.196 207 D C 2.153 178.444 176.300 -0.014 0.000 0.992 207 D CA 1.218 55.213 54.000 -0.008 0.000 0.833 207 D CB -0.072 40.728 40.800 0.001 0.000 0.954 207 D HN 0.129 nan 8.370 nan 0.000 0.455 208 R N 0.057 120.561 120.500 0.006 0.000 2.066 208 R HA 0.044 4.384 4.340 0.000 0.000 0.232 208 R C 2.357 178.704 176.300 0.078 0.000 1.131 208 R CA 1.083 57.207 56.100 0.040 0.000 0.955 208 R CB -0.843 29.468 30.300 0.018 0.000 0.851 208 R HN 0.274 nan 8.270 nan 0.000 0.432 209 L N -0.191 121.038 121.223 0.011 0.000 2.042 209 L HA -0.227 4.113 4.340 0.000 0.000 0.210 209 L C 2.487 179.274 176.870 -0.138 0.000 1.076 209 L CA 1.795 56.510 54.840 -0.209 0.000 0.749 209 L CB -0.323 41.424 42.059 -0.521 0.000 0.893 209 L HN 0.324 nan 8.230 nan 0.000 0.432 210 M N -0.840 118.683 119.600 -0.127 0.000 2.175 210 M HA -0.236 4.244 4.480 0.000 0.000 0.264 210 M C 2.357 178.587 176.300 -0.118 0.000 1.063 210 M CA 1.568 56.789 55.300 -0.131 0.000 1.119 210 M CB -0.408 32.134 32.600 -0.096 0.000 1.377 210 M HN 0.149 nan 8.290 nan 0.000 0.415 211 K N 0.602 120.961 120.400 -0.067 0.000 2.032 211 K HA -0.188 4.132 4.320 0.000 0.000 0.209 211 K C 1.757 178.321 176.600 -0.060 0.000 1.048 211 K CA 1.388 57.644 56.287 -0.051 0.000 0.927 211 K CB 0.037 32.526 32.500 -0.018 0.000 0.712 211 K HN 0.247 nan 8.250 nan 0.000 0.441 212 E N 0.926 121.112 120.200 -0.023 0.000 2.077 212 E HA -0.187 4.163 4.350 0.000 0.000 0.193 212 E C 2.122 178.664 176.600 -0.098 0.000 0.989 212 E CA 0.808 57.218 56.400 0.016 0.000 0.800 212 E CB -0.159 29.613 29.700 0.120 0.000 0.746 212 E HN 0.389 nan 8.360 nan 0.000 0.452 213 L N 0.500 121.580 121.223 -0.239 0.000 2.131 213 L HA -0.093 4.247 4.340 0.000 0.000 0.206 213 L C 2.586 178.959 176.870 -0.828 0.000 1.087 213 L CA 0.807 55.256 54.840 -0.651 0.000 0.767 213 L CB -0.057 41.500 42.059 -0.837 0.000 0.917 213 L HN 0.056 nan 8.230 nan 0.000 0.441 214 R N -0.233 119.977 120.500 -0.484 0.000 2.096 214 R HA -0.172 4.168 4.340 0.000 0.000 0.235 214 R C 1.725 177.903 176.300 -0.203 0.000 1.127 214 R CA 1.526 57.438 56.100 -0.313 0.000 0.968 214 R CB -0.316 29.905 30.300 -0.132 0.000 0.861 214 R HN 0.387 nan 8.270 nan 0.000 0.440 215 D N 0.774 121.076 120.400 -0.163 0.000 2.117 215 D HA -0.110 4.530 4.640 0.000 0.000 0.197 215 D C 1.906 178.155 176.300 -0.085 0.000 0.987 215 D CA 0.975 54.927 54.000 -0.079 0.000 0.829 215 D CB -0.176 40.603 40.800 -0.034 0.000 0.961 215 D HN 0.173 nan 8.370 nan 0.000 0.460 216 I N 0.392 120.856 120.570 -0.176 0.000 2.163 216 I HA -0.328 3.842 4.170 0.000 0.000 0.243 216 I C 2.087 178.056 176.117 -0.246 0.000 1.085 216 I CA 1.050 62.255 61.300 -0.158 0.000 1.347 216 I CB -0.245 37.615 38.000 -0.234 0.000 1.044 216 I HN 0.034 nan 8.210 nan 0.000 0.408 217 Y N 0.847 120.864 120.300 -0.471 0.000 2.315 217 Y HA -0.176 4.375 4.550 0.000 0.000 0.288 217 Y C 2.356 178.152 175.900 -0.173 0.000 1.154 217 Y CA 1.007 58.766 58.100 -0.569 0.000 1.229 217 Y CB -0.751 37.483 38.460 -0.376 0.000 0.980 217 Y HN 0.167 nan 8.280 nan 0.000 0.540 218 R N -0.015 120.521 120.500 0.060 0.000 2.334 218 R HA 0.112 4.452 4.340 0.000 0.000 0.216 218 R C 0.771 177.121 176.300 0.083 0.000 0.905 218 R CA 0.275 56.418 56.100 0.072 0.000 1.064 218 R CB 0.125 30.450 30.300 0.042 0.000 1.046 218 R HN 0.151 nan 8.270 nan 0.000 0.508 219 S N -0.333 115.431 115.700 0.107 0.000 2.601 219 S HA 0.103 4.573 4.470 0.000 0.000 0.271 219 S C 1.004 175.681 174.600 0.129 0.000 1.305 219 S CA -0.803 57.470 58.200 0.121 0.000 1.022 219 S CB 1.793 65.088 63.200 0.159 0.000 0.940 219 S HN 0.006 nan 8.310 nan 0.000 0.525 220 Q N 1.367 121.224 119.800 0.095 0.000 2.119 220 Q HA -0.094 4.246 4.340 0.000 0.000 0.201 220 Q C 2.537 178.574 176.000 0.062 0.000 0.972 220 Q CA 1.827 57.670 55.803 0.067 0.000 0.847 220 Q CB -0.706 28.062 28.738 0.050 0.000 0.903 220 Q HN 1.002 nan 8.270 nan 0.000 0.433 221 S N -0.235 115.531 115.700 0.110 0.000 2.359 221 S HA -0.225 4.245 4.470 0.000 0.000 0.224 221 S C 1.971 176.525 174.600 -0.078 0.000 1.035 221 S CA 1.302 59.573 58.200 0.118 0.000 1.018 221 S CB -0.855 62.539 63.200 0.324 0.000 0.876 221 S HN 0.446 nan 8.310 nan 0.000 0.448 222 Y N 2.532 122.696 120.300 -0.226 0.000 2.200 222 Y HA 0.044 4.594 4.550 0.000 0.000 0.290 222 Y C 2.329 178.083 175.900 -0.243 0.000 1.137 222 Y CA 1.653 59.487 58.100 -0.443 0.000 1.163 222 Y CB -0.320 38.018 38.460 -0.203 0.000 0.988 222 Y HN 0.165 nan 8.280 nan 0.000 0.518 223 K N -0.801 119.576 120.400 -0.038 0.000 2.147 223 K HA -0.129 4.191 4.320 0.000 0.000 0.205 223 K C 1.789 178.299 176.600 -0.150 0.000 1.049 223 K CA 1.767 58.002 56.287 -0.086 0.000 0.936 223 K CB -0.323 32.185 32.500 0.014 0.000 0.722 223 K HN 0.481 nan 8.250 nan 0.000 0.446 224 T N -2.697 111.781 114.554 -0.127 0.000 3.148 224 T HA 0.134 4.484 4.350 0.000 0.000 0.253 224 T C 1.246 175.852 174.700 -0.156 0.000 1.134 224 T CA 0.400 62.435 62.100 -0.108 0.000 1.051 224 T CB 0.244 69.079 68.868 -0.053 0.000 0.959 224 T HN 0.327 nan 8.240 nan 0.000 0.525 225 G N 1.334 109.967 108.800 -0.278 0.000 2.137 225 G HA2 -0.249 3.711 3.960 0.000 0.000 0.237 225 G HA3 -0.249 3.711 3.960 0.000 0.000 0.237 225 G C 0.639 175.412 174.900 -0.212 0.000 1.002 225 G CA 0.242 45.161 45.100 -0.302 0.000 0.702 225 G HN 0.587 nan 8.290 nan 0.000 0.515 226 I N -0.881 119.572 120.570 -0.194 0.000 2.361 226 I HA 0.086 4.256 4.170 0.000 0.000 0.251 226 I C 1.268 177.431 176.117 0.077 0.000 1.133 226 I CA 1.656 62.947 61.300 -0.015 0.000 1.413 226 I CB -0.230 37.839 38.000 0.114 0.000 1.073 226 I HN 0.568 nan 8.210 nan 0.000 0.424 227 Y N -1.393 118.915 120.300 0.013 0.000 2.597 227 Y HA 0.659 5.209 4.550 0.000 0.000 0.340 227 Y C -0.454 175.458 175.900 0.020 0.000 1.097 227 Y CA -1.711 56.414 58.100 0.042 0.000 1.037 227 Y CB 0.651 39.173 38.460 0.102 0.000 1.305 227 Y HN -0.130 nan 8.280 nan 0.000 0.463 228 S N 0.636 116.420 115.700 0.141 0.000 2.648 228 S HA 0.918 5.388 4.470 0.000 0.000 0.305 228 S C -1.456 173.330 174.600 0.309 0.000 1.094 228 S CA -0.750 57.538 58.200 0.147 0.000 0.983 228 S CB 1.890 65.084 63.200 -0.010 0.000 1.101 228 S HN 0.808 nan 8.310 nan 0.000 0.514 229 V N 1.372 121.474 119.914 0.313 0.000 2.638 229 V HA 0.659 4.779 4.120 0.000 0.000 0.306 229 V C -0.935 175.197 176.094 0.062 0.000 1.052 229 V CA -0.552 61.845 62.300 0.161 0.000 0.885 229 V CB 1.759 33.586 31.823 0.006 0.000 0.999 229 V HN 0.944 nan 8.190 nan 0.000 0.424 230 E N 3.240 123.468 120.200 0.046 0.000 2.314 230 E HA 0.548 4.898 4.350 0.000 0.000 0.272 230 E C -1.116 175.478 176.600 -0.010 0.000 0.884 230 E CA -0.708 55.700 56.400 0.013 0.000 0.753 230 E CB 2.945 32.685 29.700 0.068 0.000 1.213 230 E HN 0.511 nan 8.360 nan 0.000 0.432 231 L N 2.243 123.427 121.223 -0.065 0.000 2.452 231 L HA 0.329 4.669 4.340 0.000 0.000 0.267 231 L C 0.540 177.429 176.870 0.032 0.000 1.188 231 L CA -0.239 54.593 54.840 -0.013 0.000 0.821 231 L CB 0.181 42.222 42.059 -0.029 0.000 1.102 231 L HN 0.365 nan 8.230 nan 0.000 0.470 232 I N 3.236 123.827 120.570 0.036 0.000 2.304 232 I HA 0.122 4.292 4.170 0.000 0.000 0.291 232 I C 0.007 176.139 176.117 0.026 0.000 1.018 232 I CA -0.411 60.870 61.300 -0.031 0.000 1.260 232 I CB 0.515 38.413 38.000 -0.169 0.000 1.390 232 I HN 0.647 nan 8.210 nan 0.000 0.475 233 N N 5.676 124.397 118.700 0.035 0.000 2.705 233 N HA -0.225 4.515 4.740 0.000 0.000 0.255 233 N C -0.091 175.446 175.510 0.046 0.000 1.008 233 N CA 1.129 54.204 53.050 0.041 0.000 0.742 233 N CB -0.929 37.583 38.487 0.041 0.000 0.906 233 N HN 0.765 nan 8.380 nan 0.000 0.541 234 D N -2.913 117.511 120.400 0.041 0.000 3.059 234 D HA -0.193 4.448 4.640 0.000 0.000 0.213 234 D C 0.132 176.471 176.300 0.065 0.000 1.144 234 D CA 1.585 55.609 54.000 0.041 0.000 0.975 234 D CB -1.325 39.495 40.800 0.034 0.000 1.125 234 D HN 0.579 nan 8.370 nan 0.000 0.412 235 S N -0.033 115.725 115.700 0.096 0.000 2.510 235 S HA 0.236 4.706 4.470 0.000 0.000 0.279 235 S C 1.128 175.841 174.600 0.188 0.000 1.284 235 S CA -0.579 57.715 58.200 0.157 0.000 1.059 235 S CB 0.943 64.249 63.200 0.177 0.000 0.901 235 S HN 0.241 nan 8.310 nan 0.000 0.491 236 L N 6.145 127.474 121.223 0.177 0.000 2.362 236 L HA 0.134 4.474 4.340 0.000 0.000 0.219 236 L C 0.795 177.700 176.870 0.057 0.000 1.134 236 L CA 1.757 56.641 54.840 0.073 0.000 0.807 236 L CB -0.483 41.523 42.059 -0.088 0.000 0.927 236 L HN 0.874 nan 8.230 nan 0.000 0.447 237 Y N -0.974 119.426 120.300 0.167 0.000 2.468 237 Y HA 0.267 4.817 4.550 0.000 0.000 0.268 237 Y C -0.055 175.976 175.900 0.218 0.000 1.177 237 Y CA -0.551 57.635 58.100 0.143 0.000 1.265 237 Y CB 0.341 38.856 38.460 0.091 0.000 1.103 237 Y HN 0.123 nan 8.280 nan 0.000 0.522 238 D N -0.584 120.045 120.400 0.382 0.000 2.616 238 D HA 0.108 4.748 4.640 0.000 0.000 0.238 238 D C -1.417 175.144 176.300 0.435 0.000 1.354 238 D CA -0.206 53.958 54.000 0.273 0.000 0.970 238 D CB 1.263 42.156 40.800 0.155 0.000 1.369 238 D HN -0.002 nan 8.370 nan 0.000 0.585 239 W N 0.717 122.077 121.300 0.100 0.000 2.736 239 W HA 0.344 5.004 4.660 -0.000 0.000 0.335 239 W C 0.257 176.815 176.519 0.065 0.000 1.059 239 W CA -0.829 56.549 57.345 0.056 0.000 1.226 239 W CB 0.251 29.750 29.460 0.065 0.000 1.416 239 W HN 0.265 nan 8.180 nan 0.000 0.505 240 H N 0.609 119.866 119.070 0.312 0.000 2.552 240 H HA 0.492 5.048 4.556 0.000 0.000 0.311 240 H C -0.527 174.925 175.328 0.207 0.000 1.071 240 H CA -0.503 55.677 56.048 0.220 0.000 1.307 240 H CB 1.484 31.323 29.762 0.129 0.000 1.416 240 H HN -0.030 nan 8.280 nan 0.000 0.464 241 V N 5.171 125.309 119.914 0.373 0.000 2.409 241 V HA 0.195 4.315 4.120 0.000 0.000 0.291 241 V C -0.271 175.949 176.094 0.211 0.000 1.020 241 V CA -0.895 61.567 62.300 0.270 0.000 0.848 241 V CB 1.447 33.411 31.823 0.235 0.000 0.990 241 V HN 0.724 nan 8.190 nan 0.000 0.430 242 K N 5.423 125.904 120.400 0.136 0.000 2.240 242 K HA 0.577 4.897 4.320 0.000 0.000 0.271 242 K C -0.923 175.770 176.600 0.154 0.000 1.018 242 K CA -0.479 55.837 56.287 0.047 0.000 0.874 242 K CB 1.603 33.951 32.500 -0.253 0.000 1.098 242 K HN 0.539 nan 8.250 nan 0.000 0.458 243 L N 4.165 125.505 121.223 0.195 0.000 2.283 243 L HA 0.128 4.468 4.340 0.000 0.000 0.287 243 L C 0.961 177.944 176.870 0.189 0.000 1.073 243 L CA 0.083 55.046 54.840 0.204 0.000 0.822 243 L CB 0.581 42.742 42.059 0.171 0.000 1.186 243 L HN 0.643 nan 8.230 nan 0.000 0.436 244 Q N 2.048 121.941 119.800 0.154 0.000 2.281 244 Q HA 0.148 4.488 4.340 0.000 0.000 0.215 244 Q C 0.024 176.088 176.000 0.108 0.000 0.867 244 Q CA 0.306 56.181 55.803 0.120 0.000 0.940 244 Q CB 0.773 29.538 28.738 0.045 0.000 1.111 244 Q HN 0.480 nan 8.270 nan 0.000 0.513 245 K N 1.410 121.881 120.400 0.117 0.000 3.207 245 K HA 0.172 4.492 4.320 0.000 0.000 0.166 245 K C -0.777 175.899 176.600 0.128 0.000 1.079 245 K CA -0.180 56.175 56.287 0.113 0.000 0.818 245 K CB 1.751 34.294 32.500 0.072 0.000 0.967 245 K HN -0.016 nan 8.250 nan 0.000 0.594 246 V N -0.810 119.200 119.914 0.159 0.000 2.811 246 V HA 0.145 4.265 4.120 0.000 0.000 0.302 246 V C 0.412 176.590 176.094 0.139 0.000 1.063 246 V CA -0.367 62.020 62.300 0.146 0.000 1.088 246 V CB 0.931 32.837 31.823 0.137 0.000 0.982 246 V HN 0.473 nan 8.190 nan 0.000 0.485 247 D N 6.003 126.444 120.400 0.069 0.000 2.793 247 D HA -0.004 4.636 4.640 0.000 0.000 0.230 247 D C -1.605 174.637 176.300 -0.097 0.000 1.139 247 D CA -0.774 53.227 54.000 0.001 0.000 0.838 247 D CB 1.427 42.234 40.800 0.011 0.000 1.149 247 D HN 0.571 nan 8.370 nan 0.000 0.526 248 P HA -0.039 nan 4.420 nan 0.000 0.226 248 P C 0.331 177.392 177.300 -0.398 0.000 1.153 248 P CA 0.577 63.231 63.100 -0.743 0.000 0.777 248 P CB 0.331 31.714 31.700 -0.528 0.000 0.794 249 D N -1.125 119.175 120.400 -0.167 0.000 2.340 249 D HA 0.006 4.646 4.640 0.000 0.000 0.220 249 D C 0.609 176.900 176.300 -0.015 0.000 1.039 249 D CA 0.488 54.445 54.000 -0.071 0.000 0.866 249 D CB -0.096 40.677 40.800 -0.044 0.000 0.913 249 D HN 0.229 nan 8.370 nan 0.000 0.523 250 S N 0.361 116.066 115.700 0.008 0.000 2.562 250 S HA 0.306 4.776 4.470 0.000 0.000 0.275 250 S C -1.891 172.764 174.600 0.092 0.000 1.281 250 S CA -1.141 57.092 58.200 0.054 0.000 1.045 250 S CB 2.395 65.635 63.200 0.067 0.000 0.962 250 S HN -0.268 nan 8.310 nan 0.000 0.503 251 P HA -0.078 nan 4.420 nan 0.000 0.218 251 P C 1.557 178.918 177.300 0.101 0.000 1.148 251 P CA 0.307 63.459 63.100 0.086 0.000 0.822 251 P CB -0.007 31.733 31.700 0.067 0.000 0.784 252 L N -0.502 120.777 121.223 0.093 0.000 2.013 252 L HA -0.226 4.114 4.340 0.000 0.000 0.212 252 L C 2.414 179.347 176.870 0.105 0.000 1.073 252 L CA 2.005 56.895 54.840 0.083 0.000 0.753 252 L CB -1.554 40.547 42.059 0.070 0.000 0.890 252 L HN 0.110 nan 8.230 nan 0.000 0.432 253 H N -1.003 118.089 119.070 0.037 0.000 2.352 253 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 253 H C 2.014 177.369 175.328 0.044 0.000 1.097 253 H CA 1.777 57.847 56.048 0.037 0.000 1.311 253 H CB 0.159 29.941 29.762 0.033 0.000 1.377 253 H HN 0.455 nan 8.280 nan 0.000 0.504 254 S N 0.713 116.522 115.700 0.181 0.000 2.370 254 S HA -0.137 4.333 4.470 0.000 0.000 0.226 254 S C 1.688 176.331 174.600 0.072 0.000 1.033 254 S CA 1.365 59.632 58.200 0.112 0.000 1.011 254 S CB -0.183 63.088 63.200 0.118 0.000 0.852 254 S HN 0.510 nan 8.310 nan 0.000 0.457 255 D N 1.693 122.161 120.400 0.113 0.000 2.133 255 D HA -0.078 4.562 4.640 0.000 0.000 0.195 255 D C 1.832 178.228 176.300 0.161 0.000 0.997 255 D CA 0.846 54.976 54.000 0.215 0.000 0.840 255 D CB -0.462 40.449 40.800 0.185 0.000 0.947 255 D HN 0.318 nan 8.370 nan 0.000 0.452 256 L N 0.593 121.818 121.223 0.004 0.000 2.191 256 L HA -0.178 4.162 4.340 0.000 0.000 0.212 256 L C 2.393 179.214 176.870 -0.081 0.000 1.103 256 L CA 0.763 55.560 54.840 -0.072 0.000 0.769 256 L CB -0.241 41.741 42.059 -0.128 0.000 0.908 256 L HN -0.021 nan 8.230 nan 0.000 0.438 257 Q N -0.272 119.467 119.800 -0.102 0.000 2.123 257 Q HA -0.094 4.246 4.340 0.000 0.000 0.199 257 Q C 2.302 178.297 176.000 -0.009 0.000 0.966 257 Q CA 1.197 56.953 55.803 -0.079 0.000 0.845 257 Q CB -0.148 28.543 28.738 -0.078 0.000 0.907 257 Q HN 0.448 nan 8.270 nan 0.000 0.439 258 I N 0.440 121.034 120.570 0.040 0.000 2.252 258 I HA -0.203 3.967 4.170 0.000 0.000 0.245 258 I C 2.299 178.489 176.117 0.121 0.000 1.102 258 I CA 0.675 62.003 61.300 0.047 0.000 1.385 258 I CB -1.103 36.889 38.000 -0.014 0.000 1.064 258 I HN 0.176 nan 8.210 nan 0.000 0.414 259 L N 1.248 122.602 121.223 0.219 0.000 2.079 259 L HA -0.215 4.125 4.340 0.000 0.000 0.210 259 L C 2.597 179.481 176.870 0.023 0.000 1.081 259 L CA 1.884 56.815 54.840 0.153 0.000 0.752 259 L CB -0.696 41.370 42.059 0.012 0.000 0.896 259 L HN 0.148 nan 8.230 nan 0.000 0.433 260 K N -0.482 119.909 120.400 -0.014 0.000 2.032 260 K HA -0.233 4.087 4.320 0.000 0.000 0.209 260 K C 1.929 178.522 176.600 -0.011 0.000 1.048 260 K CA 1.984 58.252 56.287 -0.032 0.000 0.927 260 K CB -0.123 32.354 32.500 -0.038 0.000 0.712 260 K HN 0.499 nan 8.250 nan 0.000 0.441 261 E N 0.237 120.436 120.200 -0.001 0.000 2.051 261 E HA -0.198 4.152 4.350 0.000 0.000 0.192 261 E C 2.031 178.634 176.600 0.003 0.000 0.991 261 E CA 1.464 57.862 56.400 -0.002 0.000 0.799 261 E CB 0.060 29.755 29.700 -0.009 0.000 0.748 261 E HN 0.275 nan 8.360 nan 0.000 0.449 262 K N 0.049 120.461 120.400 0.020 0.000 2.186 262 K HA -0.024 4.296 4.320 0.000 0.000 0.202 262 K C 1.508 178.122 176.600 0.022 0.000 1.052 262 K CA 0.859 57.162 56.287 0.028 0.000 0.965 262 K CB 0.325 32.865 32.500 0.067 0.000 0.746 262 K HN 0.060 nan 8.250 nan 0.000 0.457 263 E N -1.894 118.312 120.200 0.010 0.000 2.603 263 E HA 0.096 4.446 4.350 0.000 0.000 0.224 263 E C 0.484 177.068 176.600 -0.026 0.000 0.896 263 E CA 0.435 56.828 56.400 -0.010 0.000 1.224 263 E CB 1.675 31.359 29.700 -0.026 0.000 1.206 263 E HN 0.335 nan 8.360 nan 0.000 0.576 264 G N 1.993 110.776 108.800 -0.028 0.000 2.175 264 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 264 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 264 G C 0.161 175.031 174.900 -0.051 0.000 0.982 264 G CA 0.175 45.262 45.100 -0.022 0.000 0.641 264 G HN 0.176 nan 8.290 nan 0.000 0.527 265 I N 1.191 121.682 120.570 -0.132 0.000 2.354 265 I HA 0.416 4.586 4.170 0.000 0.000 0.292 265 I C 0.926 176.865 176.117 -0.298 0.000 0.989 265 I CA -0.412 60.691 61.300 -0.329 0.000 1.188 265 I CB 1.570 39.274 38.000 -0.494 0.000 1.342 265 I HN 0.346 nan 8.210 nan 0.000 0.457 266 E N 6.258 126.311 120.200 -0.246 0.000 2.693 266 E HA 0.108 4.458 4.350 0.000 0.000 0.214 266 E C -0.899 175.656 176.600 -0.074 0.000 0.990 266 E CA -0.410 55.904 56.400 -0.143 0.000 1.047 266 E CB 0.338 30.001 29.700 -0.062 0.000 1.039 266 E HN 0.593 nan 8.360 nan 0.000 0.475 267 Y N -0.914 119.373 120.300 -0.022 0.000 2.621 267 Y HA 0.697 5.247 4.550 0.000 0.000 0.334 267 Y C -0.442 175.451 175.900 -0.010 0.000 1.074 267 Y CA -1.912 56.185 58.100 -0.004 0.000 1.149 267 Y CB 0.817 39.282 38.460 0.008 0.000 1.302 267 Y HN -0.190 nan 8.280 nan 0.000 0.501 268 I N 2.636 123.354 120.570 0.247 0.000 2.354 268 I HA 0.285 4.455 4.170 0.000 0.000 0.292 268 I C -1.071 175.207 176.117 0.268 0.000 0.989 268 I CA -0.772 60.625 61.300 0.162 0.000 1.188 268 I CB 1.640 39.692 38.000 0.088 0.000 1.342 268 I HN 0.536 nan 8.210 nan 0.000 0.457 269 L N 8.205 129.565 121.223 0.229 0.000 2.282 269 L HA 0.565 4.905 4.340 0.000 0.000 0.288 269 L C -1.011 175.928 176.870 0.115 0.000 1.033 269 L CA 0.002 54.952 54.840 0.183 0.000 0.807 269 L CB 0.793 42.947 42.059 0.159 0.000 1.209 269 L HN 0.434 nan 8.230 nan 0.000 0.423 270 L N 4.740 126.060 121.223 0.161 0.000 2.334 270 L HA 0.546 4.886 4.340 0.000 0.000 0.276 270 L C -0.299 176.732 176.870 0.268 0.000 1.014 270 L CA -0.687 54.246 54.840 0.156 0.000 0.815 270 L CB 1.640 43.831 42.059 0.220 0.000 1.268 270 L HN 0.627 nan 8.230 nan 0.000 0.428 271 N N 2.008 120.782 118.700 0.124 0.000 2.417 271 N HA 0.379 5.119 4.740 0.000 0.000 0.274 271 N C -1.640 173.827 175.510 -0.071 0.000 0.987 271 N CA -0.340 52.802 53.050 0.153 0.000 0.912 271 N CB 1.117 39.662 38.487 0.098 0.000 1.177 271 N HN 0.253 nan 8.380 nan 0.000 0.490 272 F N 1.224 121.063 119.950 -0.185 0.000 2.427 272 F HA 0.301 4.828 4.527 0.000 0.000 0.346 272 F C 0.883 176.351 175.800 -0.553 0.000 1.120 272 F CA -0.539 57.166 58.000 -0.493 0.000 1.033 272 F CB 1.646 40.285 39.000 -0.602 0.000 1.126 272 F HN 0.287 nan 8.300 nan 0.000 0.462 273 S N 5.074 120.494 115.700 -0.468 0.000 2.498 273 S HA 0.727 5.197 4.470 0.000 0.000 0.317 273 S C -0.940 173.380 174.600 -0.468 0.000 1.090 273 S CA -0.382 57.651 58.200 -0.278 0.000 1.089 273 S CB 0.089 63.271 63.200 -0.030 0.000 0.997 273 S HN 0.352 nan 8.310 nan 0.000 0.470 274 F N 2.962 122.833 119.950 -0.132 0.000 2.483 274 F HA 0.635 5.162 4.527 0.000 0.000 0.329 274 F C 0.800 176.661 175.800 0.100 0.000 1.064 274 F CA -0.847 57.069 58.000 -0.139 0.000 0.986 274 F CB 1.621 40.358 39.000 -0.438 0.000 1.218 274 F HN 0.387 nan 8.300 nan 0.000 0.484 275 K N -0.049 120.549 120.400 0.329 0.000 2.378 275 K HA 0.275 4.595 4.320 0.000 0.000 0.244 275 K C -0.428 176.336 176.600 0.273 0.000 1.039 275 K CA -0.833 55.580 56.287 0.210 0.000 0.863 275 K CB 1.430 33.990 32.500 0.100 0.000 1.326 275 K HN 0.426 nan 8.250 nan 0.000 0.460 276 D N 0.342 120.801 120.400 0.100 0.000 2.351 276 D HA -0.129 4.511 4.640 0.000 0.000 0.216 276 D C 0.974 177.393 176.300 0.198 0.000 0.968 276 D CA 0.961 55.033 54.000 0.121 0.000 0.899 276 D CB -0.034 40.769 40.800 0.005 0.000 0.907 276 D HN 0.309 nan 8.370 nan 0.000 0.514 277 N N -0.431 118.392 118.700 0.204 0.000 2.398 277 N HA -0.035 4.705 4.740 0.000 0.000 0.188 277 N C -0.372 175.272 175.510 0.223 0.000 1.122 277 N CA -0.266 52.919 53.050 0.225 0.000 0.866 277 N CB -0.168 38.433 38.487 0.189 0.000 0.970 277 N HN 0.069 nan 8.380 nan 0.000 0.462 278 F N 2.210 122.219 119.950 0.098 0.000 2.518 278 F HA 0.210 4.737 4.527 0.000 0.000 0.359 278 F C -1.436 174.270 175.800 -0.156 0.000 1.118 278 F CA -1.748 56.272 58.000 0.033 0.000 1.287 278 F CB 0.970 40.028 39.000 0.097 0.000 1.132 278 F HN 0.074 nan 8.300 nan 0.000 0.587 279 P HA 0.056 nan 4.420 nan 0.000 0.259 279 P C 0.610 177.666 177.300 -0.408 0.000 1.530 279 P CA 0.403 62.642 63.100 -1.434 0.000 1.022 279 P CB -0.253 30.709 31.700 -1.231 0.000 1.514 280 F N -0.047 119.890 119.950 -0.023 0.000 2.416 280 F HA 0.135 4.662 4.527 0.000 0.000 0.296 280 F C 1.022 176.938 175.800 0.194 0.000 1.099 280 F CA 0.562 58.620 58.000 0.097 0.000 1.427 280 F CB -0.398 38.629 39.000 0.044 0.000 1.079 280 F HN -0.077 nan 8.300 nan 0.000 0.536 281 D N 0.227 120.759 120.400 0.221 0.000 2.342 281 D HA 0.276 4.916 4.640 0.000 0.000 0.243 281 D C -2.433 173.606 176.300 -0.435 0.000 1.019 281 D CA -1.935 52.072 54.000 0.012 0.000 0.864 281 D CB 1.884 42.714 40.800 0.049 0.000 1.315 281 D HN -0.189 nan 8.370 nan 0.000 0.468 282 P HA 0.203 nan 4.420 nan 0.000 0.272 282 P C -2.535 174.407 177.300 -0.596 0.000 1.230 282 P CA -1.057 61.243 63.100 -1.333 0.000 0.788 282 P CB -0.287 30.956 31.700 -0.761 0.000 0.949 283 P HA 0.128 nan 4.420 nan 0.000 0.272 283 P C -0.649 176.411 177.300 -0.401 0.000 1.223 283 P CA -0.072 62.675 63.100 -0.588 0.000 0.784 283 P CB 0.231 31.378 31.700 -0.922 0.000 0.923 284 F N 3.083 122.748 119.950 -0.475 0.000 2.424 284 F HA 0.324 4.851 4.527 -0.000 0.000 0.356 284 F C -0.829 174.685 175.800 -0.476 0.000 1.110 284 F CA -0.648 57.128 58.000 -0.374 0.000 1.161 284 F CB 0.375 39.223 39.000 -0.252 0.000 1.115 284 F HN -0.022 nan 8.300 nan 0.000 0.507 285 V N 7.454 126.773 119.914 -0.992 0.000 2.495 285 V HA 0.626 4.746 4.120 0.000 0.000 0.298 285 V C -0.556 174.910 176.094 -1.048 0.000 1.031 285 V CA -0.872 60.772 62.300 -1.092 0.000 0.871 285 V CB 1.795 32.968 31.823 -1.082 0.000 0.988 285 V HN 0.812 nan 8.190 nan 0.000 0.432 286 R N 2.534 122.546 120.500 -0.813 0.000 2.771 286 R HA 0.813 5.153 4.340 0.000 0.000 0.274 286 R C -1.795 174.347 176.300 -0.263 0.000 0.987 286 R CA -0.866 54.922 56.100 -0.520 0.000 0.908 286 R CB 1.929 31.927 30.300 -0.503 0.000 1.213 286 R HN 0.308 nan 8.270 nan 0.000 0.468 287 V N 3.141 122.960 119.914 -0.159 0.000 2.455 287 V HA 0.036 4.156 4.120 0.000 0.000 0.273 287 V C 1.246 177.314 176.094 -0.044 0.000 1.045 287 V CA -0.281 61.974 62.300 -0.074 0.000 0.976 287 V CB 1.261 33.053 31.823 -0.051 0.000 0.993 287 V HN 0.738 nan 8.190 nan 0.000 0.475 288 V N 5.741 125.650 119.914 -0.008 0.000 2.346 288 V HA 0.089 4.209 4.120 0.000 0.000 0.244 288 V C 0.328 176.420 176.094 -0.005 0.000 1.037 288 V CA 1.443 63.749 62.300 0.011 0.000 1.029 288 V CB -0.250 31.595 31.823 0.037 0.000 0.663 288 V HN 0.826 nan 8.190 nan 0.000 0.454 289 L N -3.508 117.709 121.223 -0.009 0.000 2.653 289 L HA 0.712 5.052 4.340 0.000 0.000 0.257 289 L C -3.176 173.660 176.870 -0.058 0.000 0.969 289 L CA -1.670 53.144 54.840 -0.043 0.000 0.869 289 L CB 1.376 43.407 42.059 -0.046 0.000 1.439 289 L HN -0.200 nan 8.230 nan 0.000 0.414 290 P HA 0.247 nan 4.420 nan 0.000 0.289 290 P C -0.599 176.630 177.300 -0.118 0.000 1.299 290 P CA -0.382 62.630 63.100 -0.145 0.000 0.766 290 P CB 0.826 32.388 31.700 -0.229 0.000 1.226 291 V N 0.754 120.590 119.914 -0.131 0.000 2.521 291 V HA 0.097 4.217 4.120 0.000 0.000 0.286 291 V C 0.695 176.722 176.094 -0.111 0.000 1.034 291 V CA 0.290 62.531 62.300 -0.099 0.000 1.045 291 V CB -0.458 31.316 31.823 -0.081 0.000 0.974 291 V HN 0.257 nan 8.190 nan 0.000 0.480 292 L N 4.764 125.944 121.223 -0.072 0.000 2.342 292 L HA 0.694 5.034 4.340 0.000 0.000 0.271 292 L C 0.010 176.862 176.870 -0.030 0.000 1.008 292 L CA -0.371 54.434 54.840 -0.057 0.000 0.818 292 L CB 2.364 44.400 42.059 -0.038 0.000 1.296 292 L HN 0.752 nan 8.230 nan 0.000 0.427 293 S N 0.655 116.344 115.700 -0.018 0.000 2.502 293 S HA 0.982 5.452 4.470 0.000 0.000 0.304 293 S C -0.338 174.269 174.600 0.012 0.000 1.097 293 S CA -0.338 57.860 58.200 -0.002 0.000 1.045 293 S CB 2.216 65.416 63.200 -0.000 0.000 1.019 293 S HN 1.054 nan 8.310 nan 0.000 0.481 294 G N 0.822 109.632 108.800 0.017 0.000 2.327 294 G HA2 0.514 4.474 3.960 0.000 0.000 0.291 294 G HA3 0.514 4.474 3.960 0.000 0.000 0.291 294 G C -0.207 174.707 174.900 0.024 0.000 1.290 294 G CA -0.374 44.746 45.100 0.032 0.000 0.857 294 G HN 1.129 nan 8.290 nan 0.000 0.520 295 G N -2.000 106.823 108.800 0.038 0.000 2.491 295 G HA2 0.539 4.499 3.960 0.000 0.000 0.242 295 G HA3 0.539 4.499 3.960 0.000 0.000 0.242 295 G C 0.318 175.274 174.900 0.094 0.000 1.266 295 G CA 0.993 46.040 45.100 -0.088 0.000 0.844 295 G HN 1.589 nan 8.290 nan 0.000 0.571 296 Y N -1.998 118.301 120.300 -0.002 0.000 4.907 296 Y HA -0.246 4.304 4.550 0.000 0.000 0.246 296 Y C 0.601 176.490 175.900 -0.018 0.000 0.968 296 Y CA 0.587 58.683 58.100 -0.007 0.000 1.961 296 Y CB -2.260 36.196 38.460 -0.007 0.000 1.487 296 Y HN 0.421 nan 8.280 nan 0.000 0.575 297 V N 2.079 122.042 119.914 0.081 0.000 2.495 297 V HA 0.517 4.637 4.120 0.000 0.000 0.298 297 V C 0.431 176.533 176.094 0.013 0.000 1.031 297 V CA -1.132 61.191 62.300 0.038 0.000 0.871 297 V CB 1.902 33.741 31.823 0.026 0.000 0.988 297 V HN 0.145 nan 8.190 nan 0.000 0.432 298 L N 2.542 123.773 121.223 0.013 0.000 2.416 298 L HA 0.672 5.012 4.340 0.000 0.000 0.263 298 L C 1.239 178.116 176.870 0.011 0.000 1.065 298 L CA -0.622 54.226 54.840 0.013 0.000 0.798 298 L CB 0.595 42.671 42.059 0.029 0.000 1.267 298 L HN 0.780 nan 8.230 nan 0.000 0.467 299 G N -0.785 108.021 108.800 0.010 0.000 2.353 299 G HA2 0.326 4.286 3.960 0.000 0.000 0.239 299 G HA3 0.326 4.286 3.960 0.000 0.000 0.239 299 G C 0.952 175.863 174.900 0.018 0.000 1.295 299 G CA 0.388 45.494 45.100 0.009 0.000 0.884 299 G HN 1.058 nan 8.290 nan 0.000 0.537 300 G N 0.581 109.388 108.800 0.013 0.000 2.212 300 G HA2 0.133 4.093 3.960 0.000 0.000 0.266 300 G HA3 0.133 4.093 3.960 0.000 0.000 0.266 300 G C 1.434 176.343 174.900 0.016 0.000 0.978 300 G CA 1.151 46.263 45.100 0.019 0.000 0.632 300 G HN 2.632 nan 8.290 nan 0.000 0.537 301 G N -1.402 107.401 108.800 0.005 0.000 2.192 301 G HA2 0.324 4.284 3.960 0.000 0.000 0.193 301 G HA3 0.324 4.284 3.960 0.000 0.000 0.193 301 G C 0.718 175.584 174.900 -0.057 0.000 0.999 301 G CA 1.033 46.119 45.100 -0.024 0.000 0.659 301 G HN 2.227 nan 8.290 nan 0.000 0.503 302 A N 0.752 123.560 122.820 -0.021 0.000 2.477 302 A HA 0.637 4.957 4.320 0.000 0.000 0.246 302 A C 0.695 178.238 177.584 -0.069 0.000 1.078 302 A CA 0.216 52.212 52.037 -0.068 0.000 0.770 302 A CB 0.211 19.311 19.000 0.166 0.000 1.011 302 A HN 0.838 nan 8.150 nan 0.000 0.494 303 L N 1.825 122.956 121.223 -0.153 0.000 2.349 303 L HA 0.338 4.678 4.340 0.000 0.000 0.275 303 L C 0.198 177.060 176.870 -0.014 0.000 1.115 303 L CA -0.333 54.459 54.840 -0.079 0.000 0.820 303 L CB 1.133 43.110 42.059 -0.137 0.000 1.135 303 L HN 0.798 nan 8.230 nan 0.000 0.445 304 C N 6.157 125.492 119.300 0.058 0.000 2.321 304 C HA 0.768 5.228 4.460 0.000 0.000 0.323 304 C C -0.355 174.738 174.990 0.171 0.000 1.191 304 C CA -0.573 58.498 59.018 0.089 0.000 1.455 304 C CB -0.231 27.549 27.740 0.066 0.000 2.083 304 C HN 0.877 nan 8.230 nan 0.000 0.442 305 M N 3.860 123.545 119.600 0.141 0.000 2.531 305 M HA 0.338 4.819 4.480 0.000 0.000 0.286 305 M C 0.767 177.151 176.300 0.140 0.000 1.232 305 M CA -0.334 55.068 55.300 0.171 0.000 0.877 305 M CB 2.127 34.778 32.600 0.086 0.000 1.726 305 M HN 0.758 nan 8.290 nan 0.000 0.463 306 E N 1.317 121.603 120.200 0.143 0.000 2.085 306 E HA -0.218 4.132 4.350 0.000 0.000 0.194 306 E C 1.527 178.231 176.600 0.172 0.000 0.994 306 E CA 2.073 58.554 56.400 0.135 0.000 0.801 306 E CB 0.021 29.792 29.700 0.118 0.000 0.743 306 E HN 0.658 nan 8.360 nan 0.000 0.453 307 L N -0.845 120.487 121.223 0.180 0.000 2.275 307 L HA -0.030 4.310 4.340 0.000 0.000 0.215 307 L C 1.758 178.881 176.870 0.421 0.000 1.119 307 L CA 1.383 56.403 54.840 0.300 0.000 0.790 307 L CB -0.220 41.949 42.059 0.184 0.000 0.919 307 L HN 0.079 nan 8.230 nan 0.000 0.443 308 L N 0.392 121.766 121.223 0.252 0.000 2.591 308 L HA 0.157 4.497 4.340 0.000 0.000 0.228 308 L C 1.046 177.994 176.870 0.130 0.000 1.133 308 L CA 0.232 55.171 54.840 0.165 0.000 0.880 308 L CB -0.733 41.353 42.059 0.044 0.000 1.033 308 L HN 0.493 nan 8.230 nan 0.000 0.450 309 T N -4.055 110.600 114.554 0.168 0.000 2.899 309 T HA 0.168 4.518 4.350 0.000 0.000 0.284 309 T C 1.037 175.836 174.700 0.166 0.000 1.004 309 T CA -0.696 61.481 62.100 0.129 0.000 1.043 309 T CB 1.558 70.492 68.868 0.110 0.000 1.013 309 T HN 0.018 nan 8.240 nan 0.000 0.518 310 K N 0.368 120.837 120.400 0.115 0.000 2.097 310 K HA -0.182 4.138 4.320 0.000 0.000 0.206 310 K C 2.379 179.079 176.600 0.166 0.000 1.049 310 K CA 1.527 57.893 56.287 0.132 0.000 0.933 310 K CB -0.142 32.403 32.500 0.075 0.000 0.717 310 K HN 0.746 nan 8.250 nan 0.000 0.442 311 Q N 0.089 119.966 119.800 0.129 0.000 2.123 311 Q HA -0.086 4.254 4.340 0.000 0.000 0.199 311 Q C 1.954 178.037 176.000 0.139 0.000 0.966 311 Q CA 1.518 57.388 55.803 0.112 0.000 0.845 311 Q CB 0.012 28.798 28.738 0.079 0.000 0.907 311 Q HN 0.381 nan 8.270 nan 0.000 0.439 312 G N -0.264 108.646 108.800 0.182 0.000 2.623 312 G HA2 -0.150 3.810 3.960 0.000 0.000 0.214 312 G HA3 -0.150 3.810 3.960 0.000 0.000 0.214 312 G C 0.135 175.221 174.900 0.310 0.000 1.138 312 G CA -0.550 44.676 45.100 0.210 0.000 0.794 312 G HN 0.388 nan 8.290 nan 0.000 0.535 313 W N 1.593 122.975 121.300 0.136 0.000 2.137 313 W HA 0.536 5.196 4.660 -0.000 0.000 0.344 313 W C -0.601 175.854 176.519 -0.106 0.000 1.286 313 W CA -0.003 57.418 57.345 0.126 0.000 1.240 313 W CB 1.124 30.647 29.460 0.106 0.000 1.141 313 W HN 0.036 nan 8.180 nan 0.000 0.579 314 S N 1.980 116.751 115.700 -1.549 0.000 2.541 314 S HA 0.205 4.675 4.470 0.000 0.000 0.280 314 S C 0.813 174.420 174.600 -1.657 0.000 1.112 314 S CA -0.044 57.323 58.200 -1.389 0.000 0.925 314 S CB 1.516 63.878 63.200 -1.398 0.000 1.067 314 S HN 0.527 nan 8.310 nan 0.000 0.479 315 S N 3.352 118.604 115.700 -0.747 0.000 2.493 315 S HA -0.060 4.410 4.470 0.000 0.000 0.243 315 S C 1.740 176.071 174.600 -0.449 0.000 0.991 315 S CA 0.932 58.861 58.200 -0.450 0.000 0.957 315 S CB -0.568 62.530 63.200 -0.170 0.000 0.756 315 S HN 1.020 nan 8.310 nan 0.000 0.521 316 A N -0.007 122.491 122.820 -0.537 0.000 2.119 316 A HA 0.225 4.545 4.320 0.000 0.000 0.217 316 A C 0.300 177.770 177.584 -0.191 0.000 1.153 316 A CA 0.208 52.056 52.037 -0.316 0.000 0.692 316 A CB -0.513 18.335 19.000 -0.253 0.000 0.799 316 A HN 0.547 nan 8.150 nan 0.000 0.458 317 Y N 0.927 120.977 120.300 -0.417 0.000 2.309 317 Y HA 0.396 4.946 4.550 0.000 0.000 0.327 317 Y C 1.163 177.022 175.900 -0.068 0.000 1.172 317 Y CA -1.250 56.666 58.100 -0.305 0.000 1.280 317 Y CB 0.540 38.682 38.460 -0.530 0.000 1.234 317 Y HN 0.218 nan 8.280 nan 0.000 0.512 318 S N 2.251 118.072 115.700 0.203 0.000 2.616 318 S HA 0.374 4.844 4.470 0.000 0.000 0.277 318 S C 0.812 175.584 174.600 0.286 0.000 1.234 318 S CA -0.793 57.534 58.200 0.211 0.000 1.028 318 S CB 0.882 64.160 63.200 0.130 0.000 0.988 318 S HN 0.471 nan 8.310 nan 0.000 0.522 319 I N 1.206 121.955 120.570 0.299 0.000 2.546 319 I HA -0.051 4.119 4.170 0.000 0.000 0.255 319 I C 2.575 178.777 176.117 0.142 0.000 1.163 319 I CA 1.118 62.586 61.300 0.280 0.000 1.457 319 I CB -1.452 36.688 38.000 0.233 0.000 1.092 319 I HN 0.926 nan 8.210 nan 0.000 0.434 320 E N 0.682 120.948 120.200 0.109 0.000 2.110 320 E HA -0.227 4.123 4.350 0.000 0.000 0.193 320 E C 2.297 178.923 176.600 0.044 0.000 0.988 320 E CA 1.528 57.963 56.400 0.059 0.000 0.804 320 E CB 0.204 29.970 29.700 0.111 0.000 0.745 320 E HN 0.313 nan 8.360 nan 0.000 0.458 321 S N -0.409 115.336 115.700 0.076 0.000 2.368 321 S HA -0.106 4.364 4.470 0.000 0.000 0.224 321 S C 2.075 176.702 174.600 0.046 0.000 1.029 321 S CA 1.152 59.379 58.200 0.045 0.000 0.988 321 S CB -0.146 63.065 63.200 0.018 0.000 0.838 321 S HN 0.192 nan 8.310 nan 0.000 0.462 322 V N 2.214 122.204 119.914 0.126 0.000 2.255 322 V HA -0.183 3.937 4.120 0.000 0.000 0.247 322 V C 2.289 178.466 176.094 0.139 0.000 1.051 322 V CA 2.106 64.515 62.300 0.182 0.000 1.018 322 V CB -0.706 31.339 31.823 0.370 0.000 0.641 322 V HN 0.509 nan 8.190 nan 0.000 0.445 323 I N -0.719 119.908 120.570 0.095 0.000 2.151 323 I HA -0.307 3.863 4.170 0.000 0.000 0.243 323 I C 2.562 178.645 176.117 -0.056 0.000 1.080 323 I CA 1.622 62.907 61.300 -0.025 0.000 1.339 323 I CB -0.380 37.369 38.000 -0.418 0.000 1.039 323 I HN 0.264 nan 8.210 nan 0.000 0.409 324 M N -0.303 119.268 119.600 -0.048 0.000 2.229 324 M HA -0.179 4.301 4.480 0.000 0.000 0.264 324 M C 2.264 178.565 176.300 0.002 0.000 1.063 324 M CA 1.646 56.951 55.300 0.008 0.000 1.114 324 M CB -1.054 31.573 32.600 0.046 0.000 1.387 324 M HN 0.342 nan 8.290 nan 0.000 0.420 325 Q N -0.004 119.789 119.800 -0.011 0.000 2.119 325 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 325 Q C 2.132 178.097 176.000 -0.059 0.000 0.972 325 Q CA 1.101 56.879 55.803 -0.042 0.000 0.847 325 Q CB -0.085 28.621 28.738 -0.053 0.000 0.903 325 Q HN 0.483 nan 8.270 nan 0.000 0.433 326 I N 1.004 121.558 120.570 -0.026 0.000 2.163 326 I HA -0.309 3.861 4.170 0.000 0.000 0.243 326 I C 2.184 178.285 176.117 -0.027 0.000 1.085 326 I CA 1.107 62.386 61.300 -0.035 0.000 1.347 326 I CB -0.320 37.683 38.000 0.006 0.000 1.044 326 I HN 0.247 nan 8.210 nan 0.000 0.408 327 N N 1.098 119.802 118.700 0.007 0.000 2.036 327 N HA -0.217 4.523 4.740 0.000 0.000 0.195 327 N C 1.809 177.322 175.510 0.006 0.000 1.037 327 N CA 2.107 55.175 53.050 0.030 0.000 0.855 327 N CB -0.202 38.322 38.487 0.062 0.000 1.033 327 N HN 0.353 nan 8.380 nan 0.000 0.423 328 A N -0.952 121.859 122.820 -0.015 0.000 1.902 328 A HA -0.118 4.202 4.320 0.000 0.000 0.217 328 A C 2.314 179.852 177.584 -0.077 0.000 1.181 328 A CA 2.173 54.191 52.037 -0.033 0.000 0.623 328 A CB -1.229 17.748 19.000 -0.038 0.000 0.818 328 A HN 0.443 nan 8.150 nan 0.000 0.443 329 T N 0.437 114.902 114.554 -0.148 0.000 2.833 329 T HA -0.047 4.303 4.350 0.000 0.000 0.269 329 T C 1.753 176.341 174.700 -0.186 0.000 1.054 329 T CA 1.285 63.200 62.100 -0.308 0.000 1.135 329 T CB -0.343 68.220 68.868 -0.507 0.000 0.869 329 T HN 0.363 nan 8.240 nan 0.000 0.466 330 L N 0.481 121.661 121.223 -0.072 0.000 2.046 330 L HA -0.077 4.263 4.340 0.000 0.000 0.208 330 L C 2.613 179.504 176.870 0.034 0.000 1.077 330 L CA 0.904 55.749 54.840 0.008 0.000 0.747 330 L CB -0.569 41.500 42.059 0.018 0.000 0.896 330 L HN 0.156 nan 8.230 nan 0.000 0.432 331 V N -0.081 119.845 119.914 0.020 0.000 2.307 331 V HA -0.287 3.833 4.120 0.000 0.000 0.245 331 V C 2.544 178.662 176.094 0.040 0.000 1.045 331 V CA 1.745 64.065 62.300 0.034 0.000 1.024 331 V CB -0.497 31.344 31.823 0.029 0.000 0.651 331 V HN 0.431 nan 8.190 nan 0.000 0.449 332 K N 0.443 120.856 120.400 0.022 0.000 2.103 332 K HA -0.178 4.142 4.320 0.000 0.000 0.207 332 K C 1.809 178.489 176.600 0.132 0.000 1.048 332 K CA 1.740 58.056 56.287 0.049 0.000 0.930 332 K CB -0.512 31.990 32.500 0.002 0.000 0.716 332 K HN 0.533 nan 8.250 nan 0.000 0.444 333 G N 0.739 109.654 108.800 0.193 0.000 3.026 333 G HA2 -0.077 3.883 3.960 0.000 0.000 0.208 333 G HA3 -0.077 3.883 3.960 0.000 0.000 0.208 333 G C -0.412 174.572 174.900 0.140 0.000 1.169 333 G CA -0.097 45.171 45.100 0.280 0.000 0.788 333 G HN 0.381 nan 8.290 nan 0.000 0.533 334 K N -0.710 119.748 120.400 0.098 0.000 3.156 334 K HA -0.197 4.123 4.320 0.000 0.000 0.266 334 K C 0.801 177.438 176.600 0.061 0.000 0.966 334 K CA -0.009 56.319 56.287 0.068 0.000 0.719 334 K CB -1.792 30.742 32.500 0.056 0.000 1.333 334 K HN 0.525 nan 8.250 nan 0.000 0.468 335 A N 1.316 124.174 122.820 0.063 0.000 2.483 335 A HA 0.334 4.654 4.320 0.000 0.000 0.238 335 A C 0.463 178.067 177.584 0.034 0.000 1.070 335 A CA 0.255 52.319 52.037 0.045 0.000 0.770 335 A CB 0.435 19.459 19.000 0.040 0.000 1.008 335 A HN 0.322 nan 8.150 nan 0.000 0.497 336 R N 0.581 121.092 120.500 0.018 0.000 2.808 336 R HA 0.488 4.828 4.340 0.000 0.000 0.272 336 R C -1.343 174.931 176.300 -0.042 0.000 0.995 336 R CA -0.895 55.213 56.100 0.013 0.000 0.917 336 R CB 1.367 31.692 30.300 0.042 0.000 1.217 336 R HN 0.447 nan 8.270 nan 0.000 0.471 337 V N 2.566 122.420 119.914 -0.099 0.000 2.555 337 V HA 0.111 4.231 4.120 0.000 0.000 0.286 337 V C 0.543 176.463 176.094 -0.290 0.000 1.044 337 V CA -0.158 61.958 62.300 -0.307 0.000 1.026 337 V CB 0.929 32.370 31.823 -0.637 0.000 0.981 337 V HN 0.460 nan 8.190 nan 0.000 0.480 338 Q N 3.682 123.336 119.800 -0.244 0.000 2.377 338 Q HA 0.293 4.633 4.340 0.000 0.000 0.249 338 Q C 0.012 175.912 176.000 -0.167 0.000 1.005 338 Q CA -0.156 55.579 55.803 -0.114 0.000 0.912 338 Q CB 0.690 29.392 28.738 -0.059 0.000 1.223 338 Q HN 0.744 nan 8.270 nan 0.000 0.459 339 F N 0.874 120.816 119.950 -0.013 0.000 2.367 339 F HA 0.018 4.545 4.527 0.000 0.000 0.298 339 F C 1.865 177.658 175.800 -0.013 0.000 1.094 339 F CA 0.465 58.455 58.000 -0.016 0.000 1.409 339 F CB -0.284 38.706 39.000 -0.017 0.000 1.064 339 F HN 0.706 nan 8.300 nan 0.000 0.528 340 G N 0.000 108.889 108.800 0.149 0.000 5.446 340 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 340 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 340 G CA 0.000 45.148 45.100 0.081 0.000 0.502 340 G HN 0.000 nan 8.290 nan 0.000 0.925