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 1nqm_1_B DATA FIRST_RESID 216 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAKKSTLV GHDTFTKVK 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 216 G HA2 0.000 nan 3.960 nan 0.000 0.244 216 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 216 G C 0.000 174.733 174.900 -0.278 0.000 0.946 216 G CA 0.000 45.009 45.100 -0.152 0.000 0.502 217 I N 1.012 121.240 120.570 -0.570 0.000 2.353 217 I HA 0.013 4.183 4.170 -0.000 0.000 0.248 217 I C 1.437 177.493 176.117 -0.102 0.000 1.119 217 I CA 0.956 62.016 61.300 -0.401 0.000 1.417 217 I CB -0.280 37.299 38.000 -0.701 0.000 1.078 217 I HN 0.279 nan 8.210 nan 0.000 0.421 218 T N 1.706 116.128 114.554 -0.220 0.000 2.934 218 T HA 0.389 4.738 4.350 -0.000 0.000 0.306 218 T C 0.304 174.906 174.700 -0.164 0.000 1.042 218 T CA 0.823 62.805 62.100 -0.196 0.000 1.145 218 T CB 0.594 69.352 68.868 -0.183 0.000 0.982 218 T HN 0.668 nan 8.240 nan 0.000 0.544 219 G N 2.154 110.825 108.800 -0.216 0.000 2.350 219 G HA2 0.288 4.248 3.960 -0.000 0.000 0.282 219 G HA3 0.288 4.248 3.960 -0.000 0.000 0.282 219 G C -1.030 173.640 174.900 -0.384 0.000 1.314 219 G CA -0.931 43.978 45.100 -0.319 0.000 0.915 219 G HN 0.657 nan 8.290 nan 0.000 0.499 220 T N 1.008 115.276 114.554 -0.477 0.000 2.772 220 T HA 0.595 4.945 4.350 -0.000 0.000 0.288 220 T C -1.071 173.271 174.700 -0.596 0.000 0.994 220 T CA 0.118 61.945 62.100 -0.454 0.000 0.951 220 T CB 0.585 69.251 68.868 -0.336 0.000 0.933 220 T HN 0.444 nan 8.240 nan 0.000 0.447 221 W N 2.290 123.290 121.300 -0.500 0.000 2.706 221 W HA 0.684 5.343 4.660 -0.000 0.000 0.346 221 W C -0.940 175.383 176.519 -0.326 0.000 1.071 221 W CA -0.915 56.291 57.345 -0.232 0.000 1.206 221 W CB 1.042 30.509 29.460 0.011 0.000 1.413 221 W HN 0.544 nan 8.180 nan 0.000 0.542 222 Y N 1.859 122.487 120.300 0.547 0.000 2.477 222 Y HA 0.322 4.872 4.550 -0.000 0.000 0.347 222 Y C 0.355 176.451 175.900 0.327 0.000 0.981 222 Y CA -1.323 56.997 58.100 0.367 0.000 1.033 222 Y CB 1.371 39.938 38.460 0.179 0.000 1.245 222 Y HN 0.438 nan 8.280 nan 0.000 0.455 223 N N 0.413 119.235 118.700 0.203 0.000 2.671 223 N HA 0.100 4.840 4.740 -0.000 0.000 0.303 223 N C 0.747 176.259 175.510 0.004 0.000 1.277 223 N CA -0.761 52.175 53.050 -0.189 0.000 0.933 223 N CB 0.337 38.367 38.487 -0.761 0.000 1.190 223 N HN 0.615 nan 8.380 nan 0.000 0.600 224 Q N -0.385 119.397 119.800 -0.030 0.000 2.439 224 Q HA -0.019 4.321 4.340 -0.000 0.000 0.211 224 Q C 0.914 176.938 176.000 0.039 0.000 0.978 224 Q CA 1.330 57.149 55.803 0.027 0.000 0.897 224 Q CB -0.610 28.145 28.738 0.029 0.000 0.956 224 Q HN 0.756 nan 8.270 nan 0.000 0.483 225 L N -0.744 120.507 121.223 0.047 0.000 2.529 225 L HA 0.284 4.624 4.340 -0.000 0.000 0.223 225 L C 1.247 178.164 176.870 0.077 0.000 1.113 225 L CA 0.468 55.345 54.840 0.062 0.000 0.861 225 L CB 0.057 42.162 42.059 0.076 0.000 1.012 225 L HN 0.442 nan 8.230 nan 0.000 0.461 226 G N -0.634 108.228 108.800 0.103 0.000 2.176 226 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.232 226 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.232 226 G C 0.311 175.320 174.900 0.182 0.000 0.986 226 G CA 0.127 45.305 45.100 0.131 0.000 0.643 226 G HN 0.252 nan 8.290 nan 0.000 0.522 227 S N 0.709 116.509 115.700 0.167 0.000 2.579 227 S HA 0.535 5.005 4.470 -0.000 0.000 0.275 227 S C 0.437 175.086 174.600 0.080 0.000 1.345 227 S CA 0.711 58.983 58.200 0.121 0.000 1.031 227 S CB 1.206 64.511 63.200 0.175 0.000 0.892 227 S HN 0.462 nan 8.310 nan 0.000 0.529 228 T N 3.050 117.544 114.554 -0.099 0.000 2.770 228 T HA 0.386 4.736 4.350 -0.000 0.000 0.283 228 T C -0.838 173.662 174.700 -0.335 0.000 0.988 228 T CA -0.322 61.669 62.100 -0.182 0.000 0.957 228 T CB 0.158 68.979 68.868 -0.079 0.000 0.930 228 T HN 0.521 nan 8.240 nan 0.000 0.443 229 F N 4.910 124.586 119.950 -0.455 0.000 2.347 229 F HA 0.621 5.148 4.527 -0.000 0.000 0.366 229 F C -0.867 174.745 175.800 -0.312 0.000 1.107 229 F CA -1.269 56.453 58.000 -0.463 0.000 1.058 229 F CB 0.375 39.068 39.000 -0.512 0.000 1.236 229 F HN 0.442 nan 8.300 nan 0.000 0.456 230 I N 7.913 128.282 120.570 -0.334 0.000 2.328 230 I HA 0.415 4.585 4.170 -0.000 0.000 0.287 230 I C -0.920 174.889 176.117 -0.514 0.000 1.012 230 I CA -0.813 60.253 61.300 -0.389 0.000 1.195 230 I CB 1.594 39.465 38.000 -0.214 0.000 1.350 230 I HN 0.382 nan 8.210 nan 0.000 0.464 231 V N 5.358 124.883 119.914 -0.647 0.000 3.007 231 V HA 0.590 4.710 4.120 -0.000 0.000 0.311 231 V C -0.618 175.244 176.094 -0.386 0.000 1.120 231 V CA -0.044 61.885 62.300 -0.619 0.000 0.980 231 V CB 2.814 33.956 31.823 -1.134 0.000 1.033 231 V HN 0.710 nan 8.190 nan 0.000 0.429 232 T N 5.052 119.437 114.554 -0.283 0.000 2.809 232 T HA 0.686 5.036 4.350 -0.000 0.000 0.284 232 T C -0.351 174.238 174.700 -0.185 0.000 0.992 232 T CA 0.070 62.047 62.100 -0.203 0.000 0.957 232 T CB 1.362 70.151 68.868 -0.132 0.000 0.942 232 T HN 1.098 nan 8.240 nan 0.000 0.439 233 A N 2.984 125.670 122.820 -0.224 0.000 2.294 233 A HA 0.703 5.023 4.320 -0.000 0.000 0.316 233 A C 0.858 178.449 177.584 0.011 0.000 1.359 233 A CA -0.615 51.279 52.037 -0.238 0.000 0.956 233 A CB -0.046 18.545 19.000 -0.681 0.000 1.155 233 A HN 0.926 nan 8.150 nan 0.000 0.544 234 G N 0.703 109.594 108.800 0.151 0.000 2.527 234 G HA2 0.450 4.410 3.960 -0.000 0.000 0.248 234 G HA3 0.450 4.410 3.960 -0.000 0.000 0.248 234 G C 1.055 176.061 174.900 0.177 0.000 1.231 234 G CA 0.095 45.269 45.100 0.123 0.000 0.838 234 G HN 1.286 nan 8.290 nan 0.000 0.570 235 A N 0.688 123.562 122.820 0.089 0.000 2.125 235 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 235 A C 1.832 179.422 177.584 0.010 0.000 1.156 235 A CA 1.820 53.897 52.037 0.066 0.000 0.671 235 A CB -0.147 18.872 19.000 0.033 0.000 0.794 235 A HN 0.684 nan 8.150 nan 0.000 0.459 236 D N -2.075 118.326 120.400 0.001 0.000 2.340 236 D HA 0.225 4.865 4.640 -0.000 0.000 0.220 236 D C 1.113 177.345 176.300 -0.112 0.000 1.039 236 D CA 0.893 54.868 54.000 -0.042 0.000 0.866 236 D CB -0.461 40.330 40.800 -0.016 0.000 0.913 236 D HN 0.741 nan 8.370 nan 0.000 0.523 237 G N -0.262 108.421 108.800 -0.196 0.000 2.141 237 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.231 237 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.231 237 G C 0.351 175.185 174.900 -0.110 0.000 0.984 237 G CA 0.058 44.862 45.100 -0.494 0.000 0.660 237 G HN 0.787 nan 8.290 nan 0.000 0.525 238 A N -0.324 122.557 122.820 0.102 0.000 2.293 238 A HA 0.864 5.184 4.320 -0.000 0.000 0.302 238 A C -0.462 177.254 177.584 0.220 0.000 1.119 238 A CA -0.377 51.748 52.037 0.147 0.000 0.823 238 A CB 1.250 20.295 19.000 0.075 0.000 1.097 238 A HN 0.871 nan 8.150 nan 0.000 0.491 239 L N 1.703 123.019 121.223 0.155 0.000 2.356 239 L HA 0.702 5.042 4.340 -0.000 0.000 0.277 239 L C 0.350 177.234 176.870 0.023 0.000 0.996 239 L CA 0.340 55.218 54.840 0.063 0.000 0.822 239 L CB 1.805 43.921 42.059 0.096 0.000 1.256 239 L HN 0.960 nan 8.230 nan 0.000 0.413 240 T N 0.140 114.668 114.554 -0.043 0.000 2.900 240 T HA 0.987 5.337 4.350 -0.000 0.000 0.303 240 T C -0.266 174.381 174.700 -0.089 0.000 1.142 240 T CA -0.125 61.954 62.100 -0.035 0.000 1.007 240 T CB 2.260 71.115 68.868 -0.021 0.000 1.156 240 T HN 0.984 nan 8.240 nan 0.000 0.490 241 G N 0.901 109.666 108.800 -0.058 0.000 2.404 241 G HA2 0.555 4.515 3.960 -0.000 0.000 0.253 241 G HA3 0.555 4.515 3.960 -0.000 0.000 0.253 241 G C -0.771 174.119 174.900 -0.016 0.000 1.253 241 G CA 0.001 45.050 45.100 -0.085 0.000 0.917 241 G HN 1.730 nan 8.290 nan 0.000 0.480 242 T N -2.757 111.795 114.554 -0.003 0.000 2.896 242 T HA 0.713 5.063 4.350 -0.000 0.000 0.297 242 T C -1.668 173.136 174.700 0.173 0.000 1.108 242 T CA -0.633 61.517 62.100 0.084 0.000 1.004 242 T CB 2.536 71.433 68.868 0.050 0.000 1.159 242 T HN 1.260 nan 8.240 nan 0.000 0.499 243 Y N 0.232 120.607 120.300 0.125 0.000 2.442 243 Y HA 0.631 5.181 4.550 -0.000 0.000 0.344 243 Y C -0.648 175.445 175.900 0.322 0.000 0.976 243 Y CA -0.789 57.422 58.100 0.185 0.000 1.040 243 Y CB 2.131 40.657 38.460 0.111 0.000 1.228 243 Y HN 0.999 nan 8.280 nan 0.000 0.451 244 E N 3.560 123.853 120.200 0.155 0.000 2.244 244 E HA 0.384 4.733 4.350 -0.000 0.000 0.260 244 E C -1.576 175.201 176.600 0.295 0.000 0.884 244 E CA -0.562 56.038 56.400 0.332 0.000 0.777 244 E CB 1.434 31.237 29.700 0.171 0.000 1.197 244 E HN 0.517 nan 8.360 nan 0.000 0.416 245 S N 2.899 118.908 115.700 0.516 0.000 2.525 245 S HA 0.468 4.938 4.470 -0.000 0.000 0.278 245 S C 0.799 175.515 174.600 0.194 0.000 1.234 245 S CA 0.171 58.602 58.200 0.386 0.000 1.058 245 S CB 1.297 64.645 63.200 0.246 0.000 0.983 245 S HN 0.652 nan 8.310 nan 0.000 0.495 246 A N 4.125 127.033 122.820 0.147 0.000 2.119 246 A HA 0.313 4.633 4.320 -0.000 0.000 0.216 246 A C 0.876 178.488 177.584 0.048 0.000 1.152 246 A CA 1.011 53.103 52.037 0.093 0.000 0.708 246 A CB -0.477 18.575 19.000 0.088 0.000 0.805 246 A HN 1.230 nan 8.150 nan 0.000 0.460 247 V N -5.608 114.317 119.914 0.018 0.000 3.141 247 V HA 0.886 5.005 4.120 -0.000 0.000 0.312 247 V C 0.375 176.391 176.094 -0.131 0.000 1.157 247 V CA -0.327 61.949 62.300 -0.040 0.000 1.041 247 V CB 0.760 32.560 31.823 -0.039 0.000 1.071 247 V HN 1.912 nan 8.190 nan 0.000 0.441 248 G N 1.233 109.950 108.800 -0.138 0.000 2.681 248 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.220 248 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.220 248 G C -0.133 174.655 174.900 -0.186 0.000 1.353 248 G CA 0.230 45.203 45.100 -0.212 0.000 0.872 248 G HN 1.627 nan 8.290 nan 0.000 0.557 249 N N 1.117 119.676 118.700 -0.235 0.000 3.050 249 N HA 0.496 5.235 4.740 -0.000 0.000 0.289 249 N C 0.087 175.517 175.510 -0.133 0.000 1.209 249 N CA 0.426 53.388 53.050 -0.147 0.000 1.154 249 N CB -0.471 37.936 38.487 -0.134 0.000 1.444 249 N HN 1.182 nan 8.380 nan 0.000 0.529 250 A N 2.271 125.068 122.820 -0.040 0.000 2.589 250 A HA 0.458 4.778 4.320 -0.000 0.000 0.296 250 A C -1.400 176.345 177.584 0.269 0.000 1.062 250 A CA -0.831 51.301 52.037 0.159 0.000 0.686 250 A CB 1.425 20.403 19.000 -0.036 0.000 1.282 250 A HN 0.603 nan 8.150 nan 0.000 0.404 251 E N 1.009 121.474 120.200 0.440 0.000 2.343 251 E HA 0.680 5.030 4.350 -0.000 0.000 0.278 251 E C -0.083 176.635 176.600 0.196 0.000 0.910 251 E CA -0.132 56.407 56.400 0.232 0.000 0.757 251 E CB 1.677 31.433 29.700 0.093 0.000 1.218 251 E HN 1.831 nan 8.360 nan 0.000 0.435 252 S N 0.832 116.592 115.700 0.099 0.000 3.387 252 S HA -0.223 4.247 4.470 -0.000 0.000 0.633 252 S C -0.399 174.265 174.600 0.107 0.000 2.641 252 S CA 0.716 58.934 58.200 0.031 0.000 2.931 252 S CB -0.336 62.798 63.200 -0.111 0.000 0.327 252 S HN 0.714 nan 8.310 nan 0.000 1.716 253 R N 0.073 120.588 120.500 0.025 0.000 2.457 253 R HA 0.585 4.924 4.340 -0.000 0.000 0.284 253 R C -1.112 175.103 176.300 -0.142 0.000 1.024 253 R CA -0.181 55.959 56.100 0.067 0.000 1.025 253 R CB 0.556 30.892 30.300 0.061 0.000 1.063 253 R HN 0.472 nan 8.270 nan 0.000 0.493 254 Y N -0.202 120.195 120.300 0.161 0.000 2.499 254 Y HA 0.261 4.811 4.550 -0.000 0.000 0.347 254 Y C 0.144 176.064 175.900 0.033 0.000 0.987 254 Y CA -1.007 57.141 58.100 0.080 0.000 1.044 254 Y CB 1.558 40.010 38.460 -0.013 0.000 1.245 254 Y HN 0.194 nan 8.280 nan 0.000 0.461 255 V N 4.586 124.577 119.914 0.128 0.000 2.715 255 V HA 0.201 4.321 4.120 -0.000 0.000 0.299 255 V C -0.208 175.928 176.094 0.070 0.000 1.054 255 V CA -0.084 62.260 62.300 0.074 0.000 1.077 255 V CB 0.483 32.331 31.823 0.041 0.000 0.972 255 V HN 0.585 nan 8.190 nan 0.000 0.484 256 L N 3.100 124.367 121.223 0.074 0.000 2.354 256 L HA 1.019 5.359 4.340 -0.000 0.000 0.264 256 L C -0.506 176.418 176.870 0.091 0.000 1.008 256 L CA -0.223 54.678 54.840 0.101 0.000 0.819 256 L CB 2.372 44.513 42.059 0.136 0.000 1.339 256 L HN 0.545 nan 8.230 nan 0.000 0.420 257 T N 0.147 114.782 114.554 0.135 0.000 2.923 257 T HA 0.888 5.238 4.350 -0.000 0.000 0.311 257 T C -0.572 174.243 174.700 0.191 0.000 1.183 257 T CA 0.181 62.353 62.100 0.119 0.000 1.020 257 T CB 1.446 70.361 68.868 0.079 0.000 1.165 257 T HN 1.387 nan 8.240 nan 0.000 0.482 258 G N 2.604 111.514 108.800 0.184 0.000 2.634 258 G HA2 0.715 4.675 3.960 -0.000 0.000 0.309 258 G HA3 0.715 4.675 3.960 -0.000 0.000 0.309 258 G C -1.965 173.051 174.900 0.193 0.000 1.299 258 G CA -0.759 44.482 45.100 0.234 0.000 0.798 258 G HN 0.718 nan 8.290 nan 0.000 0.490 259 R N -1.203 119.426 120.500 0.215 0.000 2.808 259 R HA 0.628 4.967 4.340 -0.000 0.000 0.272 259 R C -1.617 174.845 176.300 0.271 0.000 0.995 259 R CA -0.707 55.504 56.100 0.185 0.000 0.917 259 R CB 1.647 32.001 30.300 0.091 0.000 1.217 259 R HN 0.918 nan 8.270 nan 0.000 0.471 260 Y N -2.317 118.017 120.300 0.056 0.000 2.597 260 Y HA 0.405 4.955 4.550 -0.000 0.000 0.340 260 Y C -0.884 175.040 175.900 0.041 0.000 1.097 260 Y CA -1.363 56.771 58.100 0.056 0.000 1.037 260 Y CB 1.330 39.812 38.460 0.037 0.000 1.305 260 Y HN 0.411 nan 8.280 nan 0.000 0.463 261 D N 1.712 122.112 120.400 -0.001 0.000 2.346 261 D HA 0.099 4.739 4.640 -0.000 0.000 0.260 261 D C 0.767 176.964 176.300 -0.172 0.000 1.252 261 D CA 0.582 54.529 54.000 -0.087 0.000 0.895 261 D CB 1.116 41.944 40.800 0.047 0.000 1.097 261 D HN 0.691 nan 8.370 nan 0.000 0.489 262 S N 2.339 117.812 115.700 -0.378 0.000 2.603 262 S HA 0.191 4.661 4.470 -0.000 0.000 0.220 262 S C 0.858 175.436 174.600 -0.037 0.000 0.967 262 S CA -0.073 57.969 58.200 -0.263 0.000 0.920 262 S CB 0.328 63.314 63.200 -0.357 0.000 0.773 262 S HN 0.451 nan 8.310 nan 0.000 0.529 263 A N 2.801 125.607 122.820 -0.023 0.000 3.258 263 A HA 0.555 4.875 4.320 -0.000 0.000 0.318 263 A C -2.506 175.100 177.584 0.037 0.000 0.990 263 A CA -1.397 50.649 52.037 0.014 0.000 0.885 263 A CB 0.315 19.312 19.000 -0.003 0.000 1.090 263 A HN 0.388 nan 8.150 nan 0.000 0.479 264 P HA 0.332 nan 4.420 nan 0.000 0.270 264 P C 0.370 177.710 177.300 0.067 0.000 1.223 264 P CA 0.129 63.280 63.100 0.085 0.000 0.785 264 P CB 0.891 32.670 31.700 0.132 0.000 0.923 265 A N 1.752 124.608 122.820 0.060 0.000 2.448 265 A HA 0.276 4.596 4.320 -0.000 0.000 0.239 265 A C 1.272 178.888 177.584 0.053 0.000 1.080 265 A CA 0.426 52.492 52.037 0.048 0.000 0.779 265 A CB -0.576 18.449 19.000 0.042 0.000 1.026 265 A HN 0.658 nan 8.150 nan 0.000 0.499 266 T N -2.062 112.518 114.554 0.043 0.000 3.176 266 T HA 0.178 4.528 4.350 -0.000 0.000 0.263 266 T C 0.107 174.829 174.700 0.037 0.000 1.021 266 T CA 0.500 62.626 62.100 0.043 0.000 0.905 266 T CB -0.308 68.583 68.868 0.038 0.000 1.057 266 T HN 0.688 nan 8.240 nan 0.000 0.558 267 D N 0.580 121.001 120.400 0.035 0.000 2.325 267 D HA 0.321 4.961 4.640 -0.000 0.000 0.225 267 D C 1.601 177.918 176.300 0.029 0.000 1.096 267 D CA 0.190 54.208 54.000 0.029 0.000 0.844 267 D CB -0.511 40.305 40.800 0.026 0.000 0.925 267 D HN 0.471 nan 8.370 nan 0.000 0.513 268 G N -0.786 108.035 108.800 0.035 0.000 2.176 268 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.232 268 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.232 268 G C 0.344 175.263 174.900 0.032 0.000 0.986 268 G CA 0.048 45.166 45.100 0.031 0.000 0.643 268 G HN 0.382 nan 8.290 nan 0.000 0.522 269 S N 0.535 116.259 115.700 0.040 0.000 2.592 269 S HA 0.587 5.056 4.470 -0.000 0.000 0.271 269 S C 1.201 175.835 174.600 0.057 0.000 1.326 269 S CA 0.144 58.370 58.200 0.043 0.000 1.024 269 S CB 1.311 64.538 63.200 0.046 0.000 0.921 269 S HN 1.216 nan 8.310 nan 0.000 0.527 270 G N 0.842 109.677 108.800 0.057 0.000 2.653 270 G HA2 0.374 4.334 3.960 -0.000 0.000 0.265 270 G HA3 0.374 4.334 3.960 -0.000 0.000 0.265 270 G C -0.597 174.382 174.900 0.132 0.000 1.237 270 G CA -0.392 44.753 45.100 0.075 0.000 0.946 270 G HN 0.579 nan 8.290 nan 0.000 0.522 271 T N 0.740 115.418 114.554 0.207 0.000 2.756 271 T HA 0.554 4.904 4.350 -0.000 0.000 0.290 271 T C 0.573 175.408 174.700 0.224 0.000 0.985 271 T CA 0.019 62.265 62.100 0.244 0.000 0.955 271 T CB 1.128 70.207 68.868 0.351 0.000 0.930 271 T HN 0.817 nan 8.240 nan 0.000 0.451 272 A N 3.950 126.875 122.820 0.175 0.000 2.462 272 A HA 0.671 4.991 4.320 -0.000 0.000 0.243 272 A C -0.218 177.486 177.584 0.201 0.000 1.076 272 A CA -0.213 51.919 52.037 0.158 0.000 0.773 272 A CB -0.315 18.751 19.000 0.110 0.000 1.010 272 A HN 0.818 nan 8.150 nan 0.000 0.493 273 L N -1.012 120.333 121.223 0.204 0.000 2.765 273 L HA 1.015 5.355 4.340 -0.000 0.000 0.263 273 L C -0.160 176.849 176.870 0.232 0.000 1.068 273 L CA -0.039 54.953 54.840 0.254 0.000 0.903 273 L CB 1.147 43.386 42.059 0.299 0.000 1.512 273 L HN 1.256 nan 8.230 nan 0.000 0.404 274 G N -1.379 107.590 108.800 0.282 0.000 2.673 274 G HA2 0.654 4.614 3.960 -0.000 0.000 0.292 274 G HA3 0.654 4.614 3.960 -0.000 0.000 0.292 274 G C -2.485 172.632 174.900 0.362 0.000 1.450 274 G CA -0.087 45.140 45.100 0.212 0.000 0.837 274 G HN 1.506 nan 8.290 nan 0.000 0.505 275 W N -0.411 120.947 121.300 0.096 0.000 3.074 275 W HA 0.810 5.469 4.660 -0.000 0.000 0.332 275 W C -1.117 175.479 176.519 0.128 0.000 1.253 275 W CA -1.228 56.158 57.345 0.068 0.000 1.180 275 W CB 1.050 30.506 29.460 -0.006 0.000 1.445 275 W HN 0.615 nan 8.180 nan 0.000 0.573 276 T N 1.706 116.424 114.554 0.272 0.000 2.893 276 T HA 0.651 5.000 4.350 -0.000 0.000 0.291 276 T C -1.524 173.253 174.700 0.128 0.000 1.028 276 T CA -0.662 61.513 62.100 0.125 0.000 0.995 276 T CB 1.933 70.828 68.868 0.046 0.000 1.051 276 T HN 0.458 nan 8.240 nan 0.000 0.470 277 V N 1.935 121.823 119.914 -0.042 0.000 2.577 277 V HA 0.745 4.865 4.120 -0.000 0.000 0.303 277 V C -0.219 175.540 176.094 -0.559 0.000 1.042 277 V CA -0.947 61.153 62.300 -0.334 0.000 0.872 277 V CB 1.656 33.056 31.823 -0.706 0.000 0.998 277 V HN 1.115 nan 8.190 nan 0.000 0.423 278 A N 3.938 126.533 122.820 -0.373 0.000 2.274 278 A HA 0.576 4.896 4.320 -0.000 0.000 0.309 278 A C -0.545 176.849 177.584 -0.317 0.000 1.226 278 A CA -0.438 51.446 52.037 -0.255 0.000 0.853 278 A CB 0.248 19.214 19.000 -0.056 0.000 1.146 278 A HN 0.940 nan 8.150 nan 0.000 0.518 279 W N 2.564 123.824 121.300 -0.066 0.000 1.992 279 W HA 0.304 4.964 4.660 -0.000 0.000 0.449 279 W C 0.797 177.377 176.519 0.103 0.000 0.617 279 W CA 0.104 57.322 57.345 -0.211 0.000 2.341 279 W CB 0.070 29.336 29.460 -0.323 0.000 1.156 279 W HN 0.601 nan 8.180 nan 0.000 0.538 280 K N 2.681 123.323 120.400 0.403 0.000 2.471 280 K HA 0.252 4.572 4.320 -0.000 0.000 0.252 280 K C -0.438 176.339 176.600 0.295 0.000 0.938 280 K CA -0.509 55.973 56.287 0.326 0.000 0.796 280 K CB 0.872 33.461 32.500 0.148 0.000 1.161 280 K HN 0.149 nan 8.250 nan 0.000 0.425 281 N N 1.691 120.479 118.700 0.145 0.000 3.387 281 N HA 0.212 4.952 4.740 -0.000 0.000 0.322 281 N C -0.089 175.331 175.510 -0.150 0.000 1.588 281 N CA -0.702 52.292 53.050 -0.093 0.000 0.778 281 N CB -0.050 38.207 38.487 -0.383 0.000 1.883 281 N HN 0.364 nan 8.380 nan 0.000 0.628 282 N N -1.146 117.335 118.700 -0.365 0.000 2.550 282 N HA 0.013 4.753 4.740 -0.000 0.000 0.186 282 N C 0.283 175.459 175.510 -0.557 0.000 1.110 282 N CA 0.876 53.613 53.050 -0.522 0.000 0.912 282 N CB -0.264 37.786 38.487 -0.728 0.000 0.968 282 N HN 0.517 nan 8.380 nan 0.000 0.448 283 Y N -0.186 120.095 120.300 -0.032 0.000 2.558 283 Y HA 0.251 4.801 4.550 -0.000 0.000 0.273 283 Y C 0.998 176.916 175.900 0.029 0.000 1.100 283 Y CA -0.443 57.655 58.100 -0.004 0.000 1.276 283 Y CB 0.523 38.975 38.460 -0.014 0.000 1.196 283 Y HN -0.065 nan 8.280 nan 0.000 0.527 284 R N -0.312 120.307 120.500 0.199 0.000 2.716 284 R HA 0.446 4.786 4.340 -0.000 0.000 0.271 284 R C -2.073 174.321 176.300 0.156 0.000 1.028 284 R CA -0.958 55.238 56.100 0.160 0.000 0.883 284 R CB 1.136 31.544 30.300 0.179 0.000 1.250 284 R HN -0.128 nan 8.270 nan 0.000 0.465 285 N N 0.107 118.833 118.700 0.044 0.000 2.480 285 N HA 0.414 5.154 4.740 -0.000 0.000 0.289 285 N C -0.845 174.537 175.510 -0.213 0.000 1.073 285 N CA -0.246 52.765 53.050 -0.066 0.000 0.885 285 N CB 2.310 40.677 38.487 -0.200 0.000 1.421 285 N HN 0.746 nan 8.380 nan 0.000 0.503 286 A N 2.291 125.067 122.820 -0.074 0.000 2.275 286 A HA 0.150 4.470 4.320 -0.000 0.000 0.212 286 A C -0.037 177.534 177.584 -0.022 0.000 1.201 286 A CA 0.108 52.106 52.037 -0.065 0.000 0.843 286 A CB -0.512 18.472 19.000 -0.026 0.000 0.873 286 A HN 0.811 nan 8.150 nan 0.000 0.492 287 H N 0.479 119.612 119.070 0.106 0.000 2.677 287 H HA -0.147 4.409 4.556 -0.000 0.000 0.321 287 H C 0.120 175.494 175.328 0.078 0.000 1.171 287 H CA 0.879 56.975 56.048 0.080 0.000 1.139 287 H CB -2.071 27.722 29.762 0.052 0.000 1.515 287 H HN 0.832 nan 8.280 nan 0.000 0.423 288 S N -1.709 114.111 115.700 0.199 0.000 2.615 288 S HA 0.925 5.395 4.470 -0.000 0.000 0.269 288 S C -0.793 173.974 174.600 0.277 0.000 1.161 288 S CA -0.444 57.871 58.200 0.191 0.000 0.817 288 S CB 3.092 66.366 63.200 0.123 0.000 1.131 288 S HN 1.017 nan 8.310 nan 0.000 0.467 289 A N 0.601 123.549 122.820 0.212 0.000 2.574 289 A HA 0.838 5.158 4.320 -0.000 0.000 0.297 289 A C -0.724 176.884 177.584 0.039 0.000 1.062 289 A CA -0.715 51.368 52.037 0.078 0.000 0.686 289 A CB 1.623 20.612 19.000 -0.017 0.000 1.285 289 A HN 0.910 nan 8.150 nan 0.000 0.403 290 T N 1.878 116.385 114.554 -0.078 0.000 2.863 290 T HA 0.743 5.093 4.350 -0.000 0.000 0.285 290 T C -0.191 174.255 174.700 -0.424 0.000 1.009 290 T CA -0.121 61.781 62.100 -0.331 0.000 0.989 290 T CB 1.548 70.021 68.868 -0.659 0.000 1.004 290 T HN 1.081 nan 8.240 nan 0.000 0.455 291 T N 0.007 114.305 114.554 -0.427 0.000 2.841 291 T HA 0.620 4.970 4.350 -0.000 0.000 0.283 291 T C -1.028 173.417 174.700 -0.426 0.000 1.000 291 T CA -0.870 61.052 62.100 -0.297 0.000 0.977 291 T CB 1.215 69.993 68.868 -0.149 0.000 0.979 291 T HN 0.547 nan 8.240 nan 0.000 0.446 292 W N 1.776 122.664 121.300 -0.685 0.000 2.529 292 W HA 0.574 5.234 4.660 -0.000 0.000 0.321 292 W C 0.088 176.282 176.519 -0.542 0.000 1.047 292 W CA -0.837 56.072 57.345 -0.728 0.000 1.216 292 W CB 2.201 30.703 29.460 -1.595 0.000 1.357 292 W HN 0.713 nan 8.180 nan 0.000 0.489 293 S N 2.091 117.765 115.700 -0.044 0.000 2.502 293 S HA 0.881 5.351 4.470 -0.000 0.000 0.304 293 S C -0.107 174.533 174.600 0.067 0.000 1.097 293 S CA 0.011 58.214 58.200 0.005 0.000 1.045 293 S CB 1.373 64.574 63.200 0.001 0.000 1.019 293 S HN 0.761 nan 8.310 nan 0.000 0.481 294 G N 2.788 111.651 108.800 0.105 0.000 2.435 294 G HA2 0.507 4.466 3.960 -0.000 0.000 0.296 294 G HA3 0.507 4.466 3.960 -0.000 0.000 0.296 294 G C -2.119 172.873 174.900 0.152 0.000 1.240 294 G CA -0.625 44.556 45.100 0.136 0.000 0.872 294 G HN 0.899 nan 8.290 nan 0.000 0.480 295 Q N -1.278 118.618 119.800 0.160 0.000 2.379 295 Q HA 0.615 4.955 4.340 -0.000 0.000 0.278 295 Q C -1.924 174.181 176.000 0.175 0.000 1.068 295 Q CA -1.064 54.837 55.803 0.165 0.000 0.816 295 Q CB 2.677 31.489 28.738 0.123 0.000 1.387 295 Q HN 0.758 nan 8.270 nan 0.000 0.413 296 Y N 1.681 122.021 120.300 0.067 0.000 2.313 296 Y HA 0.522 5.072 4.550 -0.000 0.000 0.332 296 Y C -1.411 174.540 175.900 0.085 0.000 1.071 296 Y CA -0.540 57.584 58.100 0.040 0.000 1.169 296 Y CB 1.302 39.770 38.460 0.013 0.000 1.192 296 Y HN 0.502 nan 8.280 nan 0.000 0.487 297 V N 7.623 127.198 119.914 -0.564 0.000 2.378 297 V HA 0.526 4.645 4.120 -0.000 0.000 0.288 297 V C 0.621 176.291 176.094 -0.707 0.000 1.016 297 V CA -0.336 61.697 62.300 -0.446 0.000 0.840 297 V CB 0.864 32.598 31.823 -0.148 0.000 0.994 297 V HN 1.067 nan 8.190 nan 0.000 0.431 298 G N 2.677 111.120 108.800 -0.594 0.000 2.563 298 G HA2 0.755 4.715 3.960 -0.000 0.000 0.283 298 G HA3 0.755 4.715 3.960 -0.000 0.000 0.283 298 G C 0.287 175.133 174.900 -0.090 0.000 1.309 298 G CA 0.242 45.160 45.100 -0.303 0.000 1.022 298 G HN 1.508 nan 8.290 nan 0.000 0.501 299 G N -2.100 106.702 108.800 0.004 0.000 2.352 299 G HA2 0.409 4.369 3.960 -0.000 0.000 0.324 299 G HA3 0.409 4.369 3.960 -0.000 0.000 0.324 299 G C 0.947 175.864 174.900 0.029 0.000 1.249 299 G CA 0.615 45.725 45.100 0.016 0.000 1.053 299 G HN 1.664 nan 8.290 nan 0.000 0.492 300 A N -0.147 122.688 122.820 0.025 0.000 1.837 300 A HA 0.206 4.526 4.320 -0.000 0.000 0.216 300 A C 1.294 178.898 177.584 0.033 0.000 1.210 300 A CA 2.514 54.566 52.037 0.026 0.000 0.632 300 A CB -0.620 18.393 19.000 0.022 0.000 0.843 300 A HN 0.958 nan 8.150 nan 0.000 0.448 301 E N 0.307 120.530 120.200 0.039 0.000 1.893 301 E HA 0.528 4.878 4.350 -0.000 0.000 0.269 301 E C -0.168 176.480 176.600 0.081 0.000 1.129 301 E CA 0.266 56.701 56.400 0.058 0.000 0.904 301 E CB 0.448 30.185 29.700 0.061 0.000 1.077 301 E HN 0.585 nan 8.360 nan 0.000 0.407 302 A N 4.534 127.416 122.820 0.105 0.000 2.445 302 A HA 0.515 4.835 4.320 -0.000 0.000 0.242 302 A C 0.214 177.998 177.584 0.334 0.000 1.075 302 A CA -0.098 52.035 52.037 0.160 0.000 0.777 302 A CB 0.305 19.468 19.000 0.272 0.000 1.013 302 A HN 0.696 nan 8.150 nan 0.000 0.493 303 R N 0.590 121.260 120.500 0.284 0.000 2.716 303 R HA 0.696 5.036 4.340 -0.000 0.000 0.271 303 R C -2.070 174.338 176.300 0.180 0.000 1.028 303 R CA -0.833 55.501 56.100 0.389 0.000 0.883 303 R CB 1.064 31.517 30.300 0.254 0.000 1.250 303 R HN 0.452 nan 8.270 nan 0.000 0.465 304 I N 2.232 122.897 120.570 0.159 0.000 2.411 304 I HA 0.311 4.481 4.170 -0.000 0.000 0.284 304 I C -0.925 175.371 176.117 0.299 0.000 1.012 304 I CA -1.044 60.314 61.300 0.097 0.000 1.119 304 I CB 1.929 39.808 38.000 -0.202 0.000 1.261 304 I HN 0.474 nan 8.210 nan 0.000 0.448 305 N N 4.910 123.752 118.700 0.236 0.000 2.419 305 N HA 0.506 5.245 4.740 -0.000 0.000 0.277 305 N C -0.377 175.291 175.510 0.263 0.000 1.006 305 N CA -0.235 52.963 53.050 0.247 0.000 0.923 305 N CB 2.171 40.752 38.487 0.156 0.000 1.140 305 N HN 0.633 nan 8.380 nan 0.000 0.488 306 T N -1.185 113.567 114.554 0.331 0.000 2.901 306 T HA 0.511 4.861 4.350 -0.000 0.000 0.293 306 T C -0.691 174.161 174.700 0.255 0.000 1.084 306 T CA -0.886 61.403 62.100 0.315 0.000 1.008 306 T CB 2.162 71.323 68.868 0.490 0.000 1.170 306 T HN 0.272 nan 8.240 nan 0.000 0.509 307 Q N 0.853 120.743 119.800 0.151 0.000 2.375 307 Q HA 0.514 4.854 4.340 -0.000 0.000 0.271 307 Q C -1.185 174.820 176.000 0.008 0.000 1.074 307 Q CA -0.929 54.878 55.803 0.007 0.000 0.808 307 Q CB 2.656 31.361 28.738 -0.054 0.000 1.327 307 Q HN 0.855 nan 8.270 nan 0.000 0.441 308 W N 2.020 123.219 121.300 -0.168 0.000 2.962 308 W HA 0.743 5.403 4.660 -0.000 0.000 0.341 308 W C -1.961 174.359 176.519 -0.332 0.000 1.155 308 W CA -1.074 56.022 57.345 -0.415 0.000 1.165 308 W CB 0.817 29.750 29.460 -0.878 0.000 1.435 308 W HN 0.416 nan 8.180 nan 0.000 0.546 309 L N 3.496 124.760 121.223 0.070 0.000 2.381 309 L HA 0.414 4.754 4.340 -0.000 0.000 0.274 309 L C -0.918 175.978 176.870 0.042 0.000 0.988 309 L CA -1.018 53.864 54.840 0.071 0.000 0.824 309 L CB 1.873 43.914 42.059 -0.031 0.000 1.263 309 L HN 0.282 nan 8.230 nan 0.000 0.410 310 L N 3.164 124.466 121.223 0.132 0.000 2.318 310 L HA 0.549 4.889 4.340 -0.000 0.000 0.277 310 L C -0.403 176.474 176.870 0.012 0.000 1.008 310 L CA 0.265 55.097 54.840 -0.014 0.000 0.846 310 L CB 1.490 43.484 42.059 -0.108 0.000 1.220 310 L HN 0.453 nan 8.230 nan 0.000 0.423 311 T N 3.291 117.846 114.554 0.003 0.000 2.795 311 T HA 0.545 4.895 4.350 -0.000 0.000 0.282 311 T C -0.067 174.651 174.700 0.030 0.000 0.980 311 T CA -0.310 61.798 62.100 0.013 0.000 1.012 311 T CB 1.023 69.895 68.868 0.007 0.000 0.936 311 T HN 0.660 nan 8.240 nan 0.000 0.457 312 S N 1.618 117.334 115.700 0.025 0.000 2.565 312 S HA 0.623 5.093 4.470 -0.000 0.000 0.290 312 S C 0.770 175.395 174.600 0.042 0.000 1.150 312 S CA -0.898 57.327 58.200 0.041 0.000 1.058 312 S CB 1.384 64.600 63.200 0.025 0.000 1.032 312 S HN 0.897 nan 8.310 nan 0.000 0.510 313 G N 2.000 110.837 108.800 0.062 0.000 2.365 313 G HA2 0.450 4.410 3.960 -0.000 0.000 0.249 313 G HA3 0.450 4.410 3.960 -0.000 0.000 0.249 313 G C 0.055 174.963 174.900 0.013 0.000 1.288 313 G CA -0.189 44.931 45.100 0.033 0.000 0.887 313 G HN 0.716 nan 8.290 nan 0.000 0.524 314 T N -1.328 113.226 114.554 0.001 0.000 2.865 314 T HA 0.745 5.094 4.350 -0.000 0.000 0.294 314 T C 0.262 174.956 174.700 -0.011 0.000 1.119 314 T CA -0.373 61.724 62.100 -0.004 0.000 1.007 314 T CB 1.616 70.484 68.868 -0.000 0.000 1.225 314 T HN 0.776 nan 8.240 nan 0.000 0.515 315 T N -2.097 112.451 114.554 -0.011 0.000 2.874 315 T HA 0.627 4.977 4.350 -0.000 0.000 0.281 315 T C 1.696 176.391 174.700 -0.009 0.000 0.994 315 T CA 0.025 62.117 62.100 -0.012 0.000 1.015 315 T CB 0.469 69.330 68.868 -0.012 0.000 1.028 315 T HN 0.998 nan 8.240 nan 0.000 0.523 316 E N 0.731 120.926 120.200 -0.008 0.000 2.097 316 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 316 E C 2.409 179.005 176.600 -0.006 0.000 1.000 316 E CA 1.950 58.346 56.400 -0.007 0.000 0.804 316 E CB -1.353 28.343 29.700 -0.007 0.000 0.740 316 E HN 0.983 nan 8.360 nan 0.000 0.454 317 A N 0.749 123.565 122.820 -0.006 0.000 2.019 317 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 317 A C 1.798 179.379 177.584 -0.005 0.000 1.164 317 A CA 1.378 53.411 52.037 -0.005 0.000 0.644 317 A CB -0.026 18.971 19.000 -0.005 0.000 0.805 317 A HN 0.438 nan 8.150 nan 0.000 0.449 318 N N -0.395 118.302 118.700 -0.005 0.000 2.273 318 N HA 0.292 5.032 4.740 -0.000 0.000 0.231 318 N C 1.334 176.842 175.510 -0.004 0.000 1.134 318 N CA 0.687 53.735 53.050 -0.004 0.000 0.856 318 N CB 0.408 38.893 38.487 -0.003 0.000 1.068 318 N HN 0.416 nan 8.380 nan 0.000 0.510 319 A N 1.721 124.538 122.820 -0.005 0.000 1.927 319 A HA -0.248 4.071 4.320 -0.000 0.000 0.220 319 A C 2.201 179.781 177.584 -0.006 0.000 1.185 319 A CA 1.622 53.656 52.037 -0.005 0.000 0.639 319 A CB -0.416 18.580 19.000 -0.006 0.000 0.820 319 A HN 0.355 nan 8.150 nan 0.000 0.451 320 K N -0.026 120.370 120.400 -0.006 0.000 2.160 320 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 320 K C 1.287 177.883 176.600 -0.007 0.000 1.047 320 K CA 1.836 58.118 56.287 -0.008 0.000 0.930 320 K CB -0.172 32.323 32.500 -0.008 0.000 0.720 320 K HN 0.437 nan 8.250 nan 0.000 0.450 321 K N 0.671 121.068 120.400 -0.005 0.000 2.437 321 K HA 0.026 4.346 4.320 -0.000 0.000 0.198 321 K C 1.590 178.190 176.600 -0.001 0.000 1.024 321 K CA 0.433 56.718 56.287 -0.003 0.000 1.148 321 K CB 0.520 33.018 32.500 -0.002 0.000 0.860 321 K HN 0.268 nan 8.250 nan 0.000 0.515 322 S N -0.432 115.267 115.700 -0.001 0.000 2.414 322 S HA -0.033 4.436 4.470 -0.000 0.000 0.227 322 S C 0.846 175.449 174.600 0.005 0.000 1.022 322 S CA 0.404 58.606 58.200 0.002 0.000 0.958 322 S CB 0.134 63.335 63.200 0.001 0.000 0.797 322 S HN -0.024 nan 8.310 nan 0.000 0.493 323 T N 2.230 116.785 114.554 0.002 0.000 2.890 323 T HA 0.589 4.939 4.350 -0.000 0.000 0.295 323 T C -0.791 173.916 174.700 0.012 0.000 0.993 323 T CA -0.584 61.520 62.100 0.007 0.000 0.979 323 T CB 1.498 70.363 68.868 -0.004 0.000 0.967 323 T HN 0.194 nan 8.240 nan 0.000 0.441 324 L N 2.842 124.096 121.223 0.052 0.000 2.343 324 L HA 0.796 5.136 4.340 -0.000 0.000 0.275 324 L C -0.083 176.812 176.870 0.041 0.000 1.056 324 L CA -0.957 53.927 54.840 0.074 0.000 0.804 324 L CB 1.536 43.708 42.059 0.189 0.000 1.203 324 L HN 0.338 nan 8.230 nan 0.000 0.440 325 V N 1.601 121.406 119.914 -0.181 0.000 2.735 325 V HA 0.987 5.107 4.120 -0.000 0.000 0.310 325 V C -0.156 175.347 176.094 -0.984 0.000 1.061 325 V CA 0.166 62.191 62.300 -0.458 0.000 0.913 325 V CB 1.750 33.405 31.823 -0.281 0.000 1.005 325 V HN 0.861 nan 8.190 nan 0.000 0.428 326 G N 3.933 111.696 108.800 -1.729 0.000 2.634 326 G HA2 0.686 4.646 3.960 -0.000 0.000 0.309 326 G HA3 0.686 4.646 3.960 -0.000 0.000 0.309 326 G C -1.586 172.511 174.900 -1.338 0.000 1.299 326 G CA -0.173 43.886 45.100 -1.735 0.000 0.798 326 G HN 1.552 nan 8.290 nan 0.000 0.490 327 H N -1.510 117.104 119.070 -0.760 0.000 2.974 327 H HA 0.770 5.326 4.556 -0.000 0.000 0.366 327 H C -2.007 173.430 175.328 0.182 0.000 1.155 327 H CA -0.955 54.955 56.048 -0.229 0.000 1.186 327 H CB 2.573 32.252 29.762 -0.139 0.000 1.799 327 H HN 0.311 nan 8.280 nan 0.000 0.541 328 D N 1.760 122.415 120.400 0.424 0.000 2.619 328 D HA 0.413 5.053 4.640 -0.000 0.000 0.241 328 D C -0.664 175.746 176.300 0.185 0.000 1.087 328 D CA -0.490 53.677 54.000 0.279 0.000 0.851 328 D CB 2.451 43.459 40.800 0.348 0.000 1.474 328 D HN 0.656 nan 8.370 nan 0.000 0.478 329 T N 1.469 116.027 114.554 0.007 0.000 2.824 329 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 329 T C -0.568 174.135 174.700 0.004 0.000 0.993 329 T CA -0.494 61.679 62.100 0.122 0.000 0.967 329 T CB 0.468 69.428 68.868 0.153 0.000 0.960 329 T HN 0.065 nan 8.240 nan 0.000 0.441 330 F N 1.870 121.990 119.950 0.283 0.000 2.492 330 F HA 0.737 5.264 4.527 -0.000 0.000 0.327 330 F C 0.951 177.076 175.800 0.541 0.000 1.079 330 F CA -0.697 57.533 58.000 0.383 0.000 0.967 330 F CB 2.205 41.410 39.000 0.341 0.000 1.169 330 F HN 0.614 nan 8.300 nan 0.000 0.472 331 T N -2.164 112.868 114.554 0.797 0.000 2.864 331 T HA 0.391 4.740 4.350 -0.000 0.000 0.299 331 T C -0.088 174.867 174.700 0.425 0.000 1.166 331 T CA -1.076 61.399 62.100 0.625 0.000 1.007 331 T CB 1.971 71.040 68.868 0.334 0.000 1.219 331 T HN 0.595 nan 8.240 nan 0.000 0.506 332 K N 0.509 120.913 120.400 0.007 0.000 2.505 332 K HA 0.281 4.601 4.320 -0.000 0.000 0.192 332 K C 0.111 176.780 176.600 0.115 0.000 1.025 332 K CA -0.033 56.168 56.287 -0.144 0.000 1.086 332 K CB 0.081 32.293 32.500 -0.481 0.000 0.840 332 K HN 0.401 nan 8.250 nan 0.000 0.514 333 V N 2.129 122.131 119.914 0.147 0.000 2.465 333 V HA 0.297 4.417 4.120 -0.000 0.000 0.279 333 V C 0.324 176.375 176.094 -0.073 0.000 1.045 333 V CA -0.362 61.968 62.300 0.051 0.000 0.938 333 V CB 0.941 32.784 31.823 0.034 0.000 0.986 333 V HN 0.196 nan 8.190 nan 0.000 0.467 334 K N 0.000 120.253 120.400 -0.244 0.000 2.780 334 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 334 K CA 0.000 56.011 56.287 -0.459 0.000 0.838 334 K CB 0.000 31.976 32.500 -0.873 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543