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 1vp6_1_C DATA FIRST_RESID 218 DATA SEQUENCE VRRGDFVRNW QLVAAVPLFQ KLGPAVLVEI VRALRARTVP AGAVICRIGE DATA SEQUENCE PGDRMFFVVE GSVSVATPNP VELGPGAFFG EMALISGEPR SATVSAATTV DATA SEQUENCE SLLSLHSADF QMLCSSSPEI AEIFRKTALE RRG 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 218 V HA 0.000 nan 4.120 nan 0.000 0.244 218 V C 0.000 176.091 176.094 -0.005 0.000 1.182 218 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 218 V CB 0.000 31.809 31.823 -0.022 0.000 1.184 219 R N 4.619 125.140 120.500 0.035 0.000 2.490 219 R HA 0.486 4.862 4.340 0.061 0.000 0.280 219 R C 1.388 177.740 176.300 0.088 0.000 1.077 219 R CA 0.682 56.808 56.100 0.043 0.000 1.065 219 R CB 0.804 31.133 30.300 0.048 0.000 1.003 219 R HN 0.799 nan 8.270 nan 0.000 0.470 220 R N 2.629 123.174 120.500 0.075 0.000 2.094 220 R HA -0.146 4.230 4.340 0.061 0.000 0.239 220 R C 1.648 178.062 176.300 0.190 0.000 1.137 220 R CA 2.254 58.435 56.100 0.135 0.000 0.943 220 R CB -0.837 29.518 30.300 0.091 0.000 0.850 220 R HN 0.892 nan 8.270 nan 0.000 0.433 221 G N 0.759 109.633 108.800 0.124 0.000 2.491 221 G HA2 -0.312 3.685 3.960 0.061 0.000 0.218 221 G HA3 -0.312 3.685 3.960 0.061 0.000 0.218 221 G C 0.926 175.895 174.900 0.116 0.000 1.180 221 G CA 1.329 46.495 45.100 0.109 0.000 0.774 221 G HN 0.390 nan 8.290 nan 0.000 0.562 222 D N -0.210 120.257 120.400 0.112 0.000 2.117 222 D HA -0.080 4.596 4.640 0.061 0.000 0.197 222 D C 1.981 178.342 176.300 0.102 0.000 0.987 222 D CA 0.485 54.539 54.000 0.089 0.000 0.829 222 D CB -0.394 40.452 40.800 0.078 0.000 0.961 222 D HN 0.295 nan 8.370 nan 0.000 0.460 223 F N 1.570 121.527 119.950 0.013 0.000 2.075 223 F HA -0.225 4.341 4.527 0.066 0.000 0.297 223 F C 2.233 178.087 175.800 0.089 0.000 1.113 223 F CA 1.144 59.151 58.000 0.011 0.000 1.218 223 F CB -0.439 38.602 39.000 0.068 0.000 0.984 223 F HN -0.213 nan 8.300 nan 0.000 0.472 224 V N 0.738 120.781 119.914 0.215 0.000 2.343 224 V HA -0.299 3.858 4.120 0.061 0.000 0.247 224 V C 2.492 178.652 176.094 0.109 0.000 1.051 224 V CA 2.178 64.598 62.300 0.200 0.000 1.036 224 V CB -0.826 31.121 31.823 0.207 0.000 0.654 224 V HN 0.267 nan 8.190 nan 0.000 0.451 225 R N 1.233 121.767 120.500 0.058 0.000 2.096 225 R HA -0.137 4.240 4.340 0.061 0.000 0.235 225 R C 1.918 178.201 176.300 -0.029 0.000 1.127 225 R CA 1.702 57.820 56.100 0.030 0.000 0.968 225 R CB -0.914 29.405 30.300 0.031 0.000 0.861 225 R HN 0.509 nan 8.270 nan 0.000 0.440 226 N N -0.311 118.301 118.700 -0.146 0.000 2.205 226 N HA -0.163 4.613 4.740 0.061 0.000 0.186 226 N C 1.233 176.551 175.510 -0.320 0.000 1.015 226 N CA 1.418 54.303 53.050 -0.275 0.000 0.862 226 N CB -0.362 37.856 38.487 -0.448 0.000 0.986 226 N HN 0.350 nan 8.380 nan 0.000 0.429 227 W N 1.573 122.748 121.300 -0.208 0.000 2.363 227 W HA -0.082 4.615 4.660 0.062 0.000 0.296 227 W C 2.374 178.843 176.519 -0.083 0.000 1.212 227 W CA 0.491 57.731 57.345 -0.175 0.000 1.260 227 W CB -0.230 29.105 29.460 -0.209 0.000 1.131 227 W HN 0.184 nan 8.180 nan 0.000 0.530 228 Q N 0.101 119.988 119.800 0.144 0.000 2.119 228 Q HA -0.154 4.222 4.340 0.061 0.000 0.201 228 Q C 2.158 178.199 176.000 0.069 0.000 0.972 228 Q CA 1.397 57.258 55.803 0.097 0.000 0.847 228 Q CB -0.572 28.209 28.738 0.072 0.000 0.903 228 Q HN 0.392 nan 8.270 nan 0.000 0.433 229 L N 0.404 121.649 121.223 0.038 0.000 2.072 229 L HA -0.120 4.256 4.340 0.061 0.000 0.205 229 L C 2.477 179.383 176.870 0.059 0.000 1.079 229 L CA 0.778 55.641 54.840 0.039 0.000 0.752 229 L CB -0.771 41.299 42.059 0.019 0.000 0.906 229 L HN 0.182 nan 8.230 nan 0.000 0.436 230 V N -2.399 117.536 119.914 0.034 0.000 2.720 230 V HA -0.131 4.025 4.120 0.061 0.000 0.256 230 V C 2.522 178.713 176.094 0.162 0.000 1.082 230 V CA 1.413 63.785 62.300 0.120 0.000 1.101 230 V CB -1.257 30.553 31.823 -0.022 0.000 0.693 230 V HN 0.316 nan 8.190 nan 0.000 0.479 231 A N 0.534 123.427 122.820 0.121 0.000 2.121 231 A HA 0.271 4.627 4.320 0.061 0.000 0.218 231 A C 2.277 179.909 177.584 0.080 0.000 1.154 231 A CA 1.579 53.682 52.037 0.109 0.000 0.679 231 A CB -0.644 18.413 19.000 0.097 0.000 0.795 231 A HN 0.978 nan 8.150 nan 0.000 0.458 232 A N -0.851 122.013 122.820 0.073 0.000 2.251 232 A HA 0.411 4.768 4.320 0.061 0.000 0.209 232 A C 0.508 178.114 177.584 0.037 0.000 1.187 232 A CA 0.457 52.527 52.037 0.055 0.000 0.823 232 A CB -0.050 18.986 19.000 0.061 0.000 0.846 232 A HN 0.325 nan 8.150 nan 0.000 0.486 233 V N 0.897 120.821 119.914 0.016 0.000 2.250 233 V HA 0.188 4.344 4.120 0.061 0.000 0.268 233 V C -1.901 174.111 176.094 -0.136 0.000 1.043 233 V CA -1.001 61.234 62.300 -0.107 0.000 0.814 233 V CB 1.024 32.645 31.823 -0.336 0.000 1.072 233 V HN 0.172 nan 8.190 nan 0.000 0.451 234 P HA -0.215 nan 4.420 nan 0.000 0.217 234 P C 1.885 179.157 177.300 -0.046 0.000 1.148 234 P CA 0.987 64.073 63.100 -0.023 0.000 0.834 234 P CB 0.286 31.983 31.700 -0.005 0.000 0.783 235 L N -1.292 119.853 121.223 -0.131 0.000 2.081 235 L HA -0.145 4.232 4.340 0.061 0.000 0.212 235 L C 1.934 178.775 176.870 -0.049 0.000 1.080 235 L CA 1.752 56.518 54.840 -0.122 0.000 0.754 235 L CB -1.218 40.746 42.059 -0.159 0.000 0.893 235 L HN -0.054 nan 8.230 nan 0.000 0.433 236 F N -1.113 118.823 119.950 -0.023 0.000 2.771 236 F HA -0.095 4.469 4.527 0.062 0.000 0.299 236 F C 2.177 177.964 175.800 -0.022 0.000 1.177 236 F CA -0.021 57.944 58.000 -0.058 0.000 1.450 236 F CB -0.240 38.695 39.000 -0.107 0.000 1.114 236 F HN 0.236 nan 8.300 nan 0.000 0.587 237 Q N 0.513 120.401 119.800 0.145 0.000 2.488 237 Q HA -0.112 4.264 4.340 0.061 0.000 0.211 237 Q C 1.432 177.474 176.000 0.070 0.000 0.967 237 Q CA 0.739 56.600 55.803 0.095 0.000 0.926 237 Q CB -0.021 28.753 28.738 0.061 0.000 0.992 237 Q HN 0.451 nan 8.270 nan 0.000 0.506 238 K N -0.075 120.366 120.400 0.069 0.000 2.444 238 K HA 0.132 4.488 4.320 0.061 0.000 0.193 238 K C -0.007 176.616 176.600 0.038 0.000 1.024 238 K CA 0.141 56.452 56.287 0.039 0.000 1.077 238 K CB 0.447 32.958 32.500 0.017 0.000 0.833 238 K HN 0.115 nan 8.250 nan 0.000 0.517 239 L N 1.020 122.278 121.223 0.059 0.000 2.307 239 L HA 0.314 4.691 4.340 0.061 0.000 0.282 239 L C 0.807 177.700 176.870 0.037 0.000 1.051 239 L CA -0.870 53.991 54.840 0.035 0.000 0.804 239 L CB 1.369 43.438 42.059 0.017 0.000 1.197 239 L HN 0.036 nan 8.230 nan 0.000 0.431 240 G N 2.200 111.015 108.800 0.025 0.000 2.616 240 G HA2 0.267 4.263 3.960 0.061 0.000 0.268 240 G HA3 0.267 4.263 3.960 0.061 0.000 0.268 240 G C -1.943 172.984 174.900 0.044 0.000 1.213 240 G CA -0.944 44.173 45.100 0.029 0.000 0.926 240 G HN 0.445 nan 8.290 nan 0.000 0.523 241 P HA -0.198 nan 4.420 nan 0.000 0.215 241 P C 2.218 179.571 177.300 0.088 0.000 1.163 241 P CA 2.502 65.644 63.100 0.070 0.000 0.894 241 P CB 0.112 31.833 31.700 0.035 0.000 0.791 242 A N -0.832 122.021 122.820 0.055 0.000 1.883 242 A HA -0.189 4.167 4.320 0.061 0.000 0.217 242 A C 2.340 179.950 177.584 0.042 0.000 1.186 242 A CA 2.193 54.260 52.037 0.051 0.000 0.624 242 A CB -1.741 17.276 19.000 0.028 0.000 0.822 242 A HN 0.059 nan 8.150 nan 0.000 0.444 243 V N -0.098 119.828 119.914 0.020 0.000 2.427 243 V HA -0.212 3.944 4.120 0.061 0.000 0.248 243 V C 2.525 178.593 176.094 -0.043 0.000 1.051 243 V CA 1.675 63.966 62.300 -0.014 0.000 1.048 243 V CB -0.773 31.036 31.823 -0.024 0.000 0.666 243 V HN 0.547 nan 8.190 nan 0.000 0.456 244 L N -0.340 120.880 121.223 -0.005 0.000 2.042 244 L HA -0.180 4.197 4.340 0.061 0.000 0.210 244 L C 2.505 179.339 176.870 -0.060 0.000 1.076 244 L CA 1.305 56.121 54.840 -0.041 0.000 0.749 244 L CB -0.552 41.600 42.059 0.156 0.000 0.893 244 L HN 0.203 nan 8.230 nan 0.000 0.432 245 V N -0.216 119.785 119.914 0.146 0.000 2.295 245 V HA -0.298 3.858 4.120 0.061 0.000 0.246 245 V C 2.352 178.481 176.094 0.059 0.000 1.049 245 V CA 1.907 64.337 62.300 0.216 0.000 1.024 245 V CB -0.515 31.488 31.823 0.300 0.000 0.648 245 V HN 0.477 nan 8.190 nan 0.000 0.447 246 E N -0.154 120.052 120.200 0.009 0.000 2.085 246 E HA -0.213 4.173 4.350 0.061 0.000 0.194 246 E C 2.200 178.742 176.600 -0.097 0.000 0.994 246 E CA 1.457 57.841 56.400 -0.026 0.000 0.801 246 E CB -0.157 29.525 29.700 -0.031 0.000 0.743 246 E HN 0.442 nan 8.360 nan 0.000 0.453 247 I N 0.671 121.124 120.570 -0.195 0.000 2.252 247 I HA -0.175 4.032 4.170 0.061 0.000 0.245 247 I C 2.418 178.308 176.117 -0.379 0.000 1.102 247 I CA 0.886 61.996 61.300 -0.317 0.000 1.385 247 I CB -1.040 36.644 38.000 -0.526 0.000 1.064 247 I HN 0.003 nan 8.210 nan 0.000 0.414 248 V N 1.062 120.691 119.914 -0.476 0.000 2.407 248 V HA -0.231 3.925 4.120 0.061 0.000 0.248 248 V C 2.673 178.601 176.094 -0.275 0.000 1.055 248 V CA 1.594 63.520 62.300 -0.623 0.000 1.049 248 V CB -0.693 30.376 31.823 -1.256 0.000 0.662 248 V HN 0.367 nan 8.190 nan 0.000 0.455 249 R N -0.211 120.254 120.500 -0.058 0.000 2.115 249 R HA -0.009 4.367 4.340 0.061 0.000 0.226 249 R C 2.269 178.572 176.300 0.005 0.000 1.100 249 R CA 1.301 57.447 56.100 0.077 0.000 0.980 249 R CB -0.342 30.010 30.300 0.087 0.000 0.875 249 R HN 0.534 nan 8.270 nan 0.000 0.445 250 A N 0.759 123.551 122.820 -0.047 0.000 2.030 250 A HA 0.125 4.482 4.320 0.061 0.000 0.215 250 A C 0.921 178.488 177.584 -0.028 0.000 1.164 250 A CA 0.062 52.086 52.037 -0.021 0.000 0.697 250 A CB 0.012 18.998 19.000 -0.023 0.000 0.827 250 A HN 0.075 nan 8.150 nan 0.000 0.457 251 L N 1.162 122.326 121.223 -0.097 0.000 2.456 251 L HA 0.187 4.564 4.340 0.061 0.000 0.272 251 L C 0.184 177.023 176.870 -0.052 0.000 1.189 251 L CA 0.006 54.792 54.840 -0.090 0.000 0.846 251 L CB 0.437 42.400 42.059 -0.160 0.000 1.111 251 L HN 0.316 nan 8.230 nan 0.000 0.475 252 R N 2.658 123.137 120.500 -0.036 0.000 2.437 252 R HA 0.662 5.038 4.340 0.061 0.000 0.310 252 R C -0.686 175.624 176.300 0.018 0.000 0.955 252 R CA -0.741 55.354 56.100 -0.007 0.000 0.851 252 R CB 1.714 32.008 30.300 -0.012 0.000 1.161 252 R HN 0.672 nan 8.270 nan 0.000 0.446 253 A N 3.222 126.059 122.820 0.028 0.000 2.310 253 A HA 0.582 4.938 4.320 0.061 0.000 0.299 253 A C -0.223 177.402 177.584 0.067 0.000 1.147 253 A CA -0.438 51.629 52.037 0.051 0.000 0.818 253 A CB 0.718 19.739 19.000 0.035 0.000 1.096 253 A HN 0.803 nan 8.150 nan 0.000 0.495 254 R N 0.811 121.364 120.500 0.089 0.000 2.643 254 R HA 0.535 4.911 4.340 0.061 0.000 0.269 254 R C -1.556 174.794 176.300 0.083 0.000 1.037 254 R CA -0.294 55.859 56.100 0.088 0.000 0.894 254 R CB 1.978 32.347 30.300 0.115 0.000 1.238 254 R HN 0.666 nan 8.270 nan 0.000 0.459 255 T N 2.671 117.263 114.554 0.063 0.000 2.797 255 T HA 0.445 4.831 4.350 0.061 0.000 0.279 255 T C -1.003 173.721 174.700 0.040 0.000 0.991 255 T CA -0.473 61.658 62.100 0.051 0.000 0.979 255 T CB 1.549 70.442 68.868 0.041 0.000 0.943 255 T HN 0.219 nan 8.240 nan 0.000 0.444 256 V N 6.589 126.521 119.914 0.030 0.000 2.448 256 V HA 0.448 4.604 4.120 0.061 0.000 0.295 256 V C -2.067 174.028 176.094 0.002 0.000 1.025 256 V CA -2.194 60.112 62.300 0.011 0.000 0.859 256 V CB 1.715 33.535 31.823 -0.006 0.000 0.988 256 V HN 0.716 nan 8.190 nan 0.000 0.431 257 P HA 0.196 nan 4.420 nan 0.000 0.271 257 P C -0.278 177.013 177.300 -0.016 0.000 1.218 257 P CA -0.071 63.026 63.100 -0.005 0.000 0.780 257 P CB 0.931 32.630 31.700 -0.003 0.000 0.901 258 A N 2.109 124.919 122.820 -0.016 0.000 2.565 258 A HA 0.365 4.721 4.320 0.061 0.000 0.237 258 A C 1.555 179.121 177.584 -0.029 0.000 1.053 258 A CA 1.004 53.026 52.037 -0.025 0.000 0.755 258 A CB -1.493 17.494 19.000 -0.021 0.000 0.980 258 A HN 0.908 nan 8.150 nan 0.000 0.506 259 G N 0.919 109.695 108.800 -0.041 0.000 2.284 259 G HA2 0.133 4.129 3.960 0.061 0.000 0.230 259 G HA3 0.133 4.129 3.960 0.061 0.000 0.230 259 G C 0.728 175.600 174.900 -0.046 0.000 1.021 259 G CA 0.486 45.561 45.100 -0.042 0.000 0.619 259 G HN 2.296 nan 8.290 nan 0.000 0.510 260 A N 0.388 123.182 122.820 -0.044 0.000 2.462 260 A HA 0.588 4.944 4.320 0.061 0.000 0.243 260 A C 0.657 178.203 177.584 -0.065 0.000 1.076 260 A CA 0.607 52.617 52.037 -0.044 0.000 0.773 260 A CB 0.720 19.700 19.000 -0.033 0.000 1.010 260 A HN 1.195 nan 8.150 nan 0.000 0.493 261 V N 4.339 124.219 119.914 -0.058 0.000 2.432 261 V HA 0.112 4.268 4.120 0.061 0.000 0.271 261 V C 1.022 177.070 176.094 -0.077 0.000 1.046 261 V CA 0.232 62.488 62.300 -0.073 0.000 0.945 261 V CB 0.682 32.474 31.823 -0.052 0.000 0.992 261 V HN 0.836 nan 8.190 nan 0.000 0.471 262 I N 2.754 123.250 120.570 -0.123 0.000 2.556 262 I HA 0.084 4.290 4.170 0.061 0.000 0.251 262 I C 0.599 176.663 176.117 -0.089 0.000 1.105 262 I CA 0.999 62.204 61.300 -0.158 0.000 1.436 262 I CB 0.249 38.080 38.000 -0.282 0.000 1.139 262 I HN 0.496 nan 8.210 nan 0.000 0.438 263 C N 1.124 120.385 119.300 -0.065 0.000 2.441 263 C HA 0.527 5.024 4.460 0.061 0.000 0.318 263 C C 0.098 175.078 174.990 -0.017 0.000 1.222 263 C CA -0.808 58.218 59.018 0.014 0.000 1.474 263 C CB 1.651 29.439 27.740 0.080 0.000 2.125 263 C HN 0.284 nan 8.230 nan 0.000 0.479 264 R N 2.143 122.644 120.500 0.001 0.000 2.445 264 R HA 0.570 4.946 4.340 0.061 0.000 0.308 264 R C -0.315 175.983 176.300 -0.004 0.000 0.961 264 R CA -0.678 55.415 56.100 -0.011 0.000 0.862 264 R CB 0.925 31.221 30.300 -0.007 0.000 1.144 264 R HN 0.772 nan 8.270 nan 0.000 0.447 265 I N 3.838 124.400 120.570 -0.013 0.000 2.845 265 I HA 0.016 4.223 4.170 0.061 0.000 0.296 265 I C 1.140 177.255 176.117 -0.004 0.000 1.216 265 I CA 2.003 63.297 61.300 -0.009 0.000 1.438 265 I CB 0.700 38.691 38.000 -0.015 0.000 1.342 265 I HN 0.963 nan 8.210 nan 0.000 0.577 266 G N 4.607 113.407 108.800 -0.001 0.000 2.225 266 G HA2 -0.258 3.739 3.960 0.061 0.000 0.254 266 G HA3 -0.258 3.739 3.960 0.061 0.000 0.254 266 G C 0.337 175.239 174.900 0.004 0.000 0.988 266 G CA 0.310 45.411 45.100 0.001 0.000 0.625 266 G HN 0.690 nan 8.290 nan 0.000 0.527 267 E N 1.813 122.017 120.200 0.007 0.000 2.283 267 E HA 0.447 4.834 4.350 0.061 0.000 0.267 267 E C -2.101 174.507 176.600 0.012 0.000 1.045 267 E CA -1.793 54.614 56.400 0.011 0.000 0.884 267 E CB 1.402 31.111 29.700 0.016 0.000 1.106 267 E HN 0.204 nan 8.360 nan 0.000 0.408 268 P HA 0.075 nan 4.420 nan 0.000 0.271 268 P C -0.714 176.593 177.300 0.012 0.000 1.216 268 P CA -0.281 62.824 63.100 0.008 0.000 0.776 268 P CB 0.864 32.569 31.700 0.008 0.000 0.881 269 G N 1.515 110.313 108.800 -0.002 0.000 2.544 269 G HA2 0.403 4.399 3.960 0.061 0.000 0.313 269 G HA3 0.403 4.399 3.960 0.061 0.000 0.313 269 G C 0.002 174.878 174.900 -0.039 0.000 1.316 269 G CA -0.530 44.564 45.100 -0.010 0.000 0.944 269 G HN 0.579 nan 8.290 nan 0.000 0.489 270 D N 1.092 121.471 120.400 -0.034 0.000 2.535 270 D HA 0.100 4.777 4.640 0.061 0.000 0.229 270 D C 0.517 176.770 176.300 -0.078 0.000 1.238 270 D CA -0.340 53.639 54.000 -0.034 0.000 0.824 270 D CB 0.607 41.420 40.800 0.021 0.000 1.045 270 D HN 0.662 nan 8.370 nan 0.000 0.500 271 R N -0.816 119.567 120.500 -0.197 0.000 2.728 271 R HA 0.603 4.979 4.340 0.061 0.000 0.274 271 R C -1.412 174.550 176.300 -0.563 0.000 1.030 271 R CA -0.854 55.007 56.100 -0.398 0.000 0.876 271 R CB 0.816 30.797 30.300 -0.532 0.000 1.259 271 R HN 0.010 nan 8.270 nan 0.000 0.468 272 M N -0.228 118.903 119.600 -0.782 0.000 2.691 272 M HA 0.730 5.246 4.480 0.061 0.000 0.293 272 M C -1.507 174.132 176.300 -1.102 0.000 1.259 272 M CA -0.634 54.189 55.300 -0.794 0.000 0.827 272 M CB 1.612 33.749 32.600 -0.771 0.000 1.753 272 M HN 0.444 nan 8.290 nan 0.000 0.465 273 F N -0.011 119.428 119.950 -0.851 0.000 2.603 273 F HA 0.826 5.386 4.527 0.055 0.000 0.317 273 F C -1.296 173.967 175.800 -0.896 0.000 1.066 273 F CA -0.726 56.773 58.000 -0.835 0.000 0.941 273 F CB 1.807 40.130 39.000 -1.128 0.000 1.291 273 F HN 0.449 nan 8.300 nan 0.000 0.472 274 F N 0.932 120.885 119.950 0.006 0.000 2.507 274 F HA 0.624 5.174 4.527 0.039 0.000 0.325 274 F C -0.435 175.435 175.800 0.117 0.000 1.116 274 F CA -1.230 56.825 58.000 0.093 0.000 0.930 274 F CB 1.734 40.809 39.000 0.124 0.000 1.146 274 F HN 0.020 nan 8.300 nan 0.000 0.447 275 V N 4.390 124.479 119.914 0.291 0.000 2.461 275 V HA 0.145 4.302 4.120 0.061 0.000 0.275 275 V C 0.467 176.668 176.094 0.178 0.000 1.047 275 V CA -0.149 62.291 62.300 0.234 0.000 0.955 275 V CB 1.178 33.127 31.823 0.209 0.000 0.988 275 V HN 0.804 nan 8.190 nan 0.000 0.471 276 V N 3.399 123.403 119.914 0.150 0.000 2.581 276 V HA 0.203 4.359 4.120 0.061 0.000 0.240 276 V C 0.656 176.799 176.094 0.081 0.000 1.054 276 V CA 0.877 63.243 62.300 0.111 0.000 1.076 276 V CB 0.277 32.163 31.823 0.104 0.000 0.748 276 V HN 0.944 nan 8.190 nan 0.000 0.474 277 E N -1.629 118.617 120.200 0.077 0.000 2.366 277 E HA 0.495 4.881 4.350 0.061 0.000 0.278 277 E C -0.226 176.404 176.600 0.049 0.000 0.923 277 E CA 0.284 56.717 56.400 0.055 0.000 0.761 277 E CB 2.013 31.741 29.700 0.047 0.000 1.231 277 E HN 0.404 nan 8.360 nan 0.000 0.443 278 G N 1.442 110.262 108.800 0.033 0.000 2.660 278 G HA2 -0.022 3.975 3.960 0.061 0.000 0.215 278 G HA3 -0.022 3.975 3.960 0.061 0.000 0.215 278 G C -0.708 174.202 174.900 0.018 0.000 1.345 278 G CA -0.287 44.826 45.100 0.021 0.000 0.877 278 G HN 1.246 nan 8.290 nan 0.000 0.549 279 S N -1.899 113.800 115.700 -0.001 0.000 2.579 279 S HA 0.918 5.425 4.470 0.061 0.000 0.272 279 S C -0.286 174.279 174.600 -0.059 0.000 1.141 279 S CA 0.216 58.404 58.200 -0.019 0.000 0.843 279 S CB 1.825 65.007 63.200 -0.030 0.000 1.122 279 S HN 2.379 nan 8.310 nan 0.000 0.468 280 V N -1.331 118.517 119.914 -0.110 0.000 3.019 280 V HA 0.955 5.112 4.120 0.061 0.000 0.317 280 V C -0.191 175.771 176.094 -0.220 0.000 1.094 280 V CA -0.659 61.510 62.300 -0.219 0.000 1.000 280 V CB 1.514 33.069 31.823 -0.447 0.000 1.060 280 V HN 1.065 nan 8.190 nan 0.000 0.443 281 S N 1.128 116.686 115.700 -0.237 0.000 2.519 281 S HA 0.691 5.198 4.470 0.061 0.000 0.309 281 S C -0.840 173.628 174.600 -0.220 0.000 1.100 281 S CA -0.490 57.598 58.200 -0.187 0.000 1.059 281 S CB 1.323 64.444 63.200 -0.131 0.000 1.008 281 S HN 0.908 nan 8.310 nan 0.000 0.478 282 V N 4.842 124.641 119.914 -0.192 0.000 2.364 282 V HA 0.478 4.634 4.120 0.061 0.000 0.272 282 V C 0.898 176.923 176.094 -0.115 0.000 1.036 282 V CA -0.515 61.681 62.300 -0.173 0.000 0.880 282 V CB 0.864 32.599 31.823 -0.147 0.000 0.991 282 V HN 1.028 nan 8.190 nan 0.000 0.460 283 A N 4.196 126.954 122.820 -0.103 0.000 3.029 283 A HA 0.362 4.718 4.320 0.061 0.000 0.251 283 A C 1.041 178.592 177.584 -0.055 0.000 1.749 283 A CA -0.194 51.798 52.037 -0.074 0.000 1.386 283 A CB -1.010 17.949 19.000 -0.069 0.000 1.043 283 A HN 0.877 nan 8.150 nan 0.000 0.638 284 T N -2.483 112.040 114.554 -0.052 0.000 2.849 284 T HA 0.353 4.740 4.350 0.061 0.000 0.284 284 T C -1.506 173.174 174.700 -0.033 0.000 1.004 284 T CA -1.415 60.663 62.100 -0.038 0.000 1.021 284 T CB 0.415 69.262 68.868 -0.035 0.000 1.013 284 T HN 0.111 nan 8.240 nan 0.000 0.527 285 P HA -0.149 nan 4.420 nan 0.000 0.219 285 P C 0.312 177.597 177.300 -0.025 0.000 1.161 285 P CA 1.268 64.355 63.100 -0.023 0.000 0.909 285 P CB 0.017 31.707 31.700 -0.018 0.000 0.793 286 N N -0.614 118.070 118.700 -0.026 0.000 2.511 286 N HA 0.248 5.024 4.740 0.061 0.000 0.249 286 N C -2.641 172.848 175.510 -0.035 0.000 0.971 286 N CA -1.609 51.425 53.050 -0.027 0.000 0.938 286 N CB 0.748 39.222 38.487 -0.023 0.000 1.131 286 N HN 0.004 nan 8.380 nan 0.000 0.505 287 P HA -0.029 nan 4.420 nan 0.000 0.266 287 P C -0.503 176.764 177.300 -0.056 0.000 1.193 287 P CA 0.063 63.131 63.100 -0.054 0.000 0.770 287 P CB 0.799 32.465 31.700 -0.056 0.000 0.836 288 V N 2.629 122.501 119.914 -0.069 0.000 2.444 288 V HA 0.244 4.401 4.120 0.061 0.000 0.294 288 V C 0.187 176.227 176.094 -0.090 0.000 1.022 288 V CA -0.581 61.677 62.300 -0.070 0.000 0.850 288 V CB 1.385 33.169 31.823 -0.066 0.000 0.992 288 V HN 0.510 nan 8.190 nan 0.000 0.426 289 E N 5.206 125.359 120.200 -0.077 0.000 2.167 289 E HA 0.512 4.898 4.350 0.061 0.000 0.284 289 E C -1.314 175.239 176.600 -0.079 0.000 1.016 289 E CA -0.490 55.860 56.400 -0.084 0.000 0.817 289 E CB 0.959 30.621 29.700 -0.063 0.000 1.080 289 E HN 0.616 nan 8.360 nan 0.000 0.397 290 L N 4.206 125.372 121.223 -0.095 0.000 2.307 290 L HA 0.561 4.937 4.340 0.061 0.000 0.284 290 L C 0.655 177.506 176.870 -0.031 0.000 1.023 290 L CA -0.725 54.075 54.840 -0.067 0.000 0.810 290 L CB 1.734 43.752 42.059 -0.069 0.000 1.231 290 L HN 0.670 nan 8.230 nan 0.000 0.423 291 G N 2.369 111.160 108.800 -0.015 0.000 2.795 291 G HA2 0.582 4.579 3.960 0.061 0.000 0.267 291 G HA3 0.582 4.579 3.960 0.061 0.000 0.267 291 G C -2.798 172.123 174.900 0.034 0.000 1.362 291 G CA -1.567 43.536 45.100 0.006 0.000 1.048 291 G HN 0.317 nan 8.290 nan 0.000 0.547 292 P HA 0.201 nan 4.420 nan 0.000 0.261 292 P C 0.841 178.169 177.300 0.047 0.000 1.183 292 P CA 1.805 64.937 63.100 0.053 0.000 0.761 292 P CB 0.875 32.600 31.700 0.041 0.000 0.785 293 G N 1.843 110.686 108.800 0.071 0.000 2.234 293 G HA2 -0.170 3.826 3.960 0.061 0.000 0.235 293 G HA3 -0.170 3.826 3.960 0.061 0.000 0.235 293 G C 0.478 175.432 174.900 0.089 0.000 0.997 293 G CA -0.001 45.134 45.100 0.058 0.000 0.623 293 G HN 0.838 nan 8.290 nan 0.000 0.514 294 A N 0.128 122.985 122.820 0.061 0.000 2.313 294 A HA 0.817 5.173 4.320 0.061 0.000 0.261 294 A C -0.025 177.614 177.584 0.091 0.000 1.090 294 A CA 0.621 52.640 52.037 -0.030 0.000 0.807 294 A CB 0.191 19.160 19.000 -0.053 0.000 1.055 294 A HN 1.672 nan 8.150 nan 0.000 0.492 295 F N -1.560 118.445 119.950 0.092 0.000 2.588 295 F HA 0.850 5.412 4.527 0.058 0.000 0.314 295 F C -0.904 174.906 175.800 0.017 0.000 1.069 295 F CA -2.138 55.785 58.000 -0.129 0.000 0.931 295 F CB 1.103 39.915 39.000 -0.313 0.000 1.260 295 F HN 0.652 nan 8.300 nan 0.000 0.465 296 F N -1.397 118.624 119.950 0.119 0.000 2.686 296 F HA 0.783 5.325 4.527 0.026 0.000 0.311 296 F C 0.299 176.134 175.800 0.058 0.000 1.128 296 F CA -1.196 56.852 58.000 0.080 0.000 0.946 296 F CB 1.688 40.688 39.000 0.000 0.000 1.336 296 F HN 1.215 nan 8.300 nan 0.000 0.457 297 G N 0.562 109.502 108.800 0.234 0.000 2.157 297 G HA2 -0.287 3.709 3.960 0.061 0.000 0.239 297 G HA3 -0.287 3.709 3.960 0.061 0.000 0.239 297 G C 0.807 175.591 174.900 -0.193 0.000 0.982 297 G CA 0.408 45.553 45.100 0.075 0.000 0.650 297 G HN 1.136 nan 8.290 nan 0.000 0.527 298 E N 0.508 120.577 120.200 -0.219 0.000 2.158 298 E HA -0.000 4.386 4.350 0.061 0.000 0.191 298 E C 2.355 178.787 176.600 -0.281 0.000 0.982 298 E CA 1.151 57.280 56.400 -0.451 0.000 0.823 298 E CB -0.506 28.962 29.700 -0.386 0.000 0.766 298 E HN 0.616 nan 8.360 nan 0.000 0.468 299 M N 1.196 120.738 119.600 -0.096 0.000 2.108 299 M HA -0.082 4.434 4.480 0.061 0.000 0.261 299 M C 2.558 178.817 176.300 -0.069 0.000 1.066 299 M CA 2.069 57.344 55.300 -0.042 0.000 1.107 299 M CB -0.396 32.210 32.600 0.011 0.000 1.356 299 M HN 0.236 nan 8.290 nan 0.000 0.406 300 A N 0.421 123.188 122.820 -0.089 0.000 1.933 300 A HA -0.095 4.262 4.320 0.061 0.000 0.218 300 A C 2.107 179.620 177.584 -0.118 0.000 1.175 300 A CA 1.302 53.292 52.037 -0.079 0.000 0.628 300 A CB -0.846 18.115 19.000 -0.064 0.000 0.814 300 A HN 0.466 nan 8.150 nan 0.000 0.444 301 L N -0.533 120.549 121.223 -0.236 0.000 2.109 301 L HA -0.117 4.259 4.340 0.061 0.000 0.207 301 L C 2.358 179.164 176.870 -0.106 0.000 1.086 301 L CA 0.600 55.273 54.840 -0.277 0.000 0.760 301 L CB -0.495 41.123 42.059 -0.733 0.000 0.910 301 L HN 0.295 nan 8.230 nan 0.000 0.437 302 I N 0.076 120.599 120.570 -0.078 0.000 2.193 302 I HA -0.192 4.014 4.170 0.061 0.000 0.240 302 I C 2.759 178.902 176.117 0.044 0.000 1.084 302 I CA 1.904 63.243 61.300 0.065 0.000 1.365 302 I CB -1.040 37.012 38.000 0.087 0.000 1.064 302 I HN 0.318 nan 8.210 nan 0.000 0.410 303 S N -0.045 115.663 115.700 0.014 0.000 2.478 303 S HA 0.157 4.663 4.470 0.061 0.000 0.222 303 S C 1.797 176.402 174.600 0.008 0.000 1.008 303 S CA 0.659 58.869 58.200 0.016 0.000 0.928 303 S CB 0.269 63.477 63.200 0.014 0.000 0.781 303 S HN 0.571 nan 8.310 nan 0.000 0.518 304 G N 0.984 109.781 108.800 -0.005 0.000 2.179 304 G HA2 -0.246 3.751 3.960 0.061 0.000 0.260 304 G HA3 -0.246 3.751 3.960 0.061 0.000 0.260 304 G C -0.172 174.725 174.900 -0.006 0.000 0.977 304 G CA 0.313 45.410 45.100 -0.006 0.000 0.641 304 G HN 0.633 nan 8.290 nan 0.000 0.533 305 E N 0.894 121.091 120.200 -0.006 0.000 2.345 305 E HA 0.452 4.838 4.350 0.061 0.000 0.259 305 E C -2.216 174.380 176.600 -0.006 0.000 1.117 305 E CA -1.878 54.520 56.400 -0.003 0.000 0.913 305 E CB 0.676 30.377 29.700 0.001 0.000 1.057 305 E HN 0.185 nan 8.360 nan 0.000 0.432 306 P HA 0.026 nan 4.420 nan 0.000 0.273 306 P C -0.705 176.596 177.300 0.001 0.000 1.250 306 P CA -0.312 62.788 63.100 -0.000 0.000 0.793 306 P CB 0.502 32.203 31.700 0.002 0.000 1.011 307 R N 0.789 121.293 120.500 0.006 0.000 2.537 307 R HA -0.004 4.372 4.340 0.061 0.000 0.281 307 R C 1.353 177.657 176.300 0.006 0.000 0.988 307 R CA 0.563 56.670 56.100 0.012 0.000 1.077 307 R CB -0.657 29.656 30.300 0.022 0.000 0.932 307 R HN 0.598 nan 8.270 nan 0.000 0.409 308 S N 0.764 116.469 115.700 0.007 0.000 2.496 308 S HA 0.194 4.700 4.470 0.061 0.000 0.224 308 S C 0.683 175.280 174.600 -0.005 0.000 0.996 308 S CA 0.317 58.518 58.200 0.003 0.000 0.927 308 S CB 0.386 63.590 63.200 0.008 0.000 0.774 308 S HN 0.743 nan 8.310 nan 0.000 0.524 309 A N 0.112 122.927 122.820 -0.008 0.000 2.601 309 A HA 0.635 4.991 4.320 0.061 0.000 0.291 309 A C -0.625 176.936 177.584 -0.037 0.000 1.075 309 A CA -0.740 51.282 52.037 -0.026 0.000 0.671 309 A CB 0.542 19.521 19.000 -0.035 0.000 1.277 309 A HN 0.103 nan 8.150 nan 0.000 0.417 310 T N 1.092 115.614 114.554 -0.054 0.000 2.817 310 T HA 0.527 4.913 4.350 0.061 0.000 0.293 310 T C -0.416 174.210 174.700 -0.123 0.000 0.964 310 T CA -0.026 62.031 62.100 -0.071 0.000 1.085 310 T CB 0.680 69.511 68.868 -0.062 0.000 0.921 310 T HN 0.690 nan 8.240 nan 0.000 0.502 311 V N 3.948 123.761 119.914 -0.168 0.000 2.487 311 V HA 0.657 4.813 4.120 0.061 0.000 0.298 311 V C 0.043 175.966 176.094 -0.285 0.000 1.028 311 V CA -0.811 61.304 62.300 -0.309 0.000 0.860 311 V CB 1.651 33.147 31.823 -0.544 0.000 0.991 311 V HN 1.062 nan 8.190 nan 0.000 0.427 312 S N 3.269 118.811 115.700 -0.262 0.000 2.634 312 S HA 0.893 5.400 4.470 0.061 0.000 0.296 312 S C -0.220 174.264 174.600 -0.195 0.000 1.104 312 S CA -0.499 57.584 58.200 -0.194 0.000 0.920 312 S CB 2.057 65.180 63.200 -0.129 0.000 1.111 312 S HN 1.294 nan 8.310 nan 0.000 0.493 313 A N 0.647 123.385 122.820 -0.136 0.000 2.396 313 A HA 0.655 5.011 4.320 0.061 0.000 0.279 313 A C 1.257 178.789 177.584 -0.086 0.000 1.165 313 A CA -0.160 51.814 52.037 -0.104 0.000 0.824 313 A CB -0.526 18.435 19.000 -0.065 0.000 1.100 313 A HN 1.449 nan 8.150 nan 0.000 0.516 314 A N 2.826 125.594 122.820 -0.087 0.000 1.929 314 A HA 0.280 4.636 4.320 0.061 0.000 0.216 314 A C 1.464 179.020 177.584 -0.046 0.000 1.176 314 A CA 1.896 53.892 52.037 -0.068 0.000 0.628 314 A CB -0.396 18.562 19.000 -0.070 0.000 0.816 314 A HN 1.314 nan 8.150 nan 0.000 0.444 315 T N -4.954 109.578 114.554 -0.038 0.000 2.804 315 T HA 0.497 4.883 4.350 0.061 0.000 0.290 315 T C -0.225 174.465 174.700 -0.017 0.000 1.099 315 T CA -0.242 61.845 62.100 -0.023 0.000 1.011 315 T CB 0.819 69.678 68.868 -0.015 0.000 1.291 315 T HN -0.040 nan 8.240 nan 0.000 0.523 316 T N 1.129 115.679 114.554 -0.007 0.000 2.928 316 T HA 0.439 4.825 4.350 0.061 0.000 0.305 316 T C -0.266 174.439 174.700 0.008 0.000 1.035 316 T CA -0.221 61.879 62.100 0.000 0.000 1.145 316 T CB 0.470 69.342 68.868 0.006 0.000 0.963 316 T HN 0.754 nan 8.240 nan 0.000 0.545 317 V N 2.949 122.872 119.914 0.015 0.000 2.789 317 V HA 0.675 4.831 4.120 0.061 0.000 0.311 317 V C -0.409 175.717 176.094 0.053 0.000 1.073 317 V CA -0.712 61.608 62.300 0.033 0.000 0.921 317 V CB 2.488 34.329 31.823 0.031 0.000 1.009 317 V HN 0.863 nan 8.190 nan 0.000 0.426 318 S N 6.560 122.301 115.700 0.068 0.000 2.457 318 S HA 0.788 5.295 4.470 0.061 0.000 0.289 318 S C -0.826 173.845 174.600 0.117 0.000 1.163 318 S CA -0.456 57.792 58.200 0.081 0.000 1.078 318 S CB 0.205 63.447 63.200 0.070 0.000 0.987 318 S HN 0.633 nan 8.310 nan 0.000 0.482 319 L N 4.193 125.498 121.223 0.137 0.000 2.309 319 L HA 0.674 5.051 4.340 0.061 0.000 0.261 319 L C -1.037 175.949 176.870 0.194 0.000 1.021 319 L CA -0.997 53.960 54.840 0.195 0.000 0.823 319 L CB 1.862 44.063 42.059 0.237 0.000 1.366 319 L HN 0.473 nan 8.230 nan 0.000 0.423 320 L N 1.156 122.527 121.223 0.246 0.000 2.376 320 L HA 0.501 4.878 4.340 0.061 0.000 0.275 320 L C -0.365 176.638 176.870 0.221 0.000 0.987 320 L CA -0.305 54.659 54.840 0.206 0.000 0.828 320 L CB 2.145 44.333 42.059 0.215 0.000 1.249 320 L HN 0.710 nan 8.230 nan 0.000 0.409 321 S N 3.240 118.964 115.700 0.039 0.000 2.593 321 S HA 0.809 5.316 4.470 0.061 0.000 0.297 321 S C -0.911 173.548 174.600 -0.234 0.000 1.112 321 S CA -0.770 57.271 58.200 -0.264 0.000 1.043 321 S CB 2.453 65.383 63.200 -0.450 0.000 1.054 321 S HN 0.398 nan 8.310 nan 0.000 0.516 322 L N 2.224 123.245 121.223 -0.337 0.000 2.406 322 L HA 0.503 4.879 4.340 0.061 0.000 0.272 322 L C -0.807 175.901 176.870 -0.270 0.000 0.980 322 L CA -0.292 54.448 54.840 -0.166 0.000 0.831 322 L CB 1.298 43.429 42.059 0.120 0.000 1.253 322 L HN 0.946 nan 8.230 nan 0.000 0.406 323 H N 1.136 120.147 119.070 -0.100 0.000 2.757 323 H HA 0.165 4.760 4.556 0.066 0.000 0.370 323 H C 1.341 176.645 175.328 -0.039 0.000 1.172 323 H CA 0.929 56.920 56.048 -0.096 0.000 1.426 323 H CB 0.978 30.704 29.762 -0.060 0.000 1.438 323 H HN 0.775 nan 8.280 nan 0.000 0.612 324 S N 1.293 117.046 115.700 0.089 0.000 2.372 324 S HA -0.309 4.197 4.470 0.061 0.000 0.227 324 S C 2.321 177.006 174.600 0.141 0.000 1.044 324 S CA 1.091 59.340 58.200 0.082 0.000 1.050 324 S CB -0.696 62.523 63.200 0.031 0.000 0.901 324 S HN 0.728 nan 8.310 nan 0.000 0.447 325 A N 2.306 125.183 122.820 0.096 0.000 1.933 325 A HA -0.132 4.224 4.320 0.061 0.000 0.218 325 A C 1.979 179.607 177.584 0.074 0.000 1.175 325 A CA 1.712 53.789 52.037 0.067 0.000 0.628 325 A CB -0.794 18.222 19.000 0.027 0.000 0.814 325 A HN 0.566 nan 8.150 nan 0.000 0.444 326 D N -1.571 118.887 120.400 0.097 0.000 2.277 326 D HA -0.042 4.634 4.640 0.061 0.000 0.208 326 D C 1.496 177.857 176.300 0.103 0.000 0.962 326 D CA 0.711 54.757 54.000 0.078 0.000 0.865 326 D CB -0.234 40.612 40.800 0.077 0.000 0.939 326 D HN 0.508 nan 8.370 nan 0.000 0.510 327 F N 1.881 121.825 119.950 -0.011 0.000 2.206 327 F HA -0.092 4.470 4.527 0.058 0.000 0.298 327 F C 2.277 178.081 175.800 0.007 0.000 1.090 327 F CA 1.261 59.246 58.000 -0.025 0.000 1.323 327 F CB -0.057 38.875 39.000 -0.113 0.000 1.028 327 F HN -0.171 nan 8.300 nan 0.000 0.492 328 Q N -0.116 119.686 119.800 0.004 0.000 2.084 328 Q HA -0.237 4.139 4.340 0.061 0.000 0.202 328 Q C 2.386 178.324 176.000 -0.104 0.000 0.978 328 Q CA 1.957 57.710 55.803 -0.082 0.000 0.844 328 Q CB -0.321 28.431 28.738 0.024 0.000 0.898 328 Q HN 0.565 nan 8.270 nan 0.000 0.426 329 M N 0.463 120.031 119.600 -0.052 0.000 2.086 329 M HA -0.190 4.326 4.480 0.061 0.000 0.261 329 M C 2.061 178.319 176.300 -0.069 0.000 1.067 329 M CA 1.245 56.517 55.300 -0.046 0.000 1.116 329 M CB -0.064 32.522 32.600 -0.023 0.000 1.348 329 M HN 0.283 nan 8.290 nan 0.000 0.407 330 L N 0.667 121.842 121.223 -0.080 0.000 2.012 330 L HA -0.204 4.172 4.340 0.061 0.000 0.210 330 L C 2.328 179.141 176.870 -0.094 0.000 1.073 330 L CA 1.970 56.772 54.840 -0.063 0.000 0.748 330 L CB -1.162 40.907 42.059 0.018 0.000 0.891 330 L HN 0.493 nan 8.230 nan 0.000 0.431 331 C N -1.042 118.137 119.300 -0.203 0.000 2.425 331 C HA -0.110 4.386 4.460 0.061 0.000 0.277 331 C C 2.888 177.815 174.990 -0.106 0.000 1.280 331 C CA 1.197 60.105 59.018 -0.182 0.000 1.744 331 C CB -1.197 26.361 27.740 -0.304 0.000 1.989 331 C HN 0.646 nan 8.230 nan 0.000 0.491 332 S N 0.412 116.057 115.700 -0.092 0.000 2.414 332 S HA -0.095 4.411 4.470 0.061 0.000 0.227 332 S C 2.055 176.628 174.600 -0.045 0.000 1.022 332 S CA 1.142 59.308 58.200 -0.056 0.000 0.958 332 S CB -0.197 62.977 63.200 -0.045 0.000 0.797 332 S HN 0.658 nan 8.310 nan 0.000 0.493 333 S N 0.676 116.347 115.700 -0.048 0.000 2.406 333 S HA 0.085 4.591 4.470 0.061 0.000 0.228 333 S C 0.951 175.530 174.600 -0.035 0.000 1.020 333 S CA 0.394 58.572 58.200 -0.037 0.000 0.965 333 S CB 0.078 63.255 63.200 -0.038 0.000 0.798 333 S HN 0.371 nan 8.310 nan 0.000 0.488 334 S N 0.763 116.436 115.700 -0.044 0.000 2.524 334 S HA 0.418 4.924 4.470 0.061 0.000 0.227 334 S C -2.531 172.033 174.600 -0.060 0.000 1.304 334 S CA -1.548 56.625 58.200 -0.045 0.000 1.185 334 S CB 1.039 64.213 63.200 -0.043 0.000 1.104 334 S HN -0.099 nan 8.310 nan 0.000 0.475 335 P HA -0.092 nan 4.420 nan 0.000 0.218 335 P C 1.078 178.345 177.300 -0.054 0.000 1.148 335 P CA 1.066 64.140 63.100 -0.044 0.000 0.822 335 P CB 0.222 31.905 31.700 -0.028 0.000 0.784 336 E N -0.970 119.197 120.200 -0.055 0.000 2.077 336 E HA -0.154 4.232 4.350 0.061 0.000 0.193 336 E C 1.756 178.286 176.600 -0.118 0.000 0.989 336 E CA 0.979 57.341 56.400 -0.062 0.000 0.800 336 E CB -0.504 29.169 29.700 -0.044 0.000 0.746 336 E HN 0.195 nan 8.360 nan 0.000 0.452 337 I N 1.103 121.573 120.570 -0.166 0.000 2.315 337 I HA -0.183 4.023 4.170 0.061 0.000 0.248 337 I C 2.297 178.127 176.117 -0.478 0.000 1.117 337 I CA 0.930 62.018 61.300 -0.353 0.000 1.404 337 I CB -0.631 37.181 38.000 -0.314 0.000 1.071 337 I HN 0.006 nan 8.210 nan 0.000 0.419 338 A N -0.074 122.615 122.820 -0.219 0.000 1.940 338 A HA -0.194 4.162 4.320 0.061 0.000 0.219 338 A C 2.241 179.813 177.584 -0.021 0.000 1.176 338 A CA 1.550 53.544 52.037 -0.071 0.000 0.631 338 A CB -0.467 18.505 19.000 -0.046 0.000 0.814 338 A HN 0.354 nan 8.150 nan 0.000 0.446 339 E N -0.160 120.010 120.200 -0.050 0.000 2.106 339 E HA -0.124 4.263 4.350 0.061 0.000 0.192 339 E C 2.020 178.627 176.600 0.011 0.000 0.984 339 E CA 0.729 57.127 56.400 -0.003 0.000 0.806 339 E CB -0.303 29.392 29.700 -0.010 0.000 0.750 339 E HN 0.560 nan 8.360 nan 0.000 0.458 340 I N 0.346 120.873 120.570 -0.071 0.000 2.179 340 I HA -0.225 3.982 4.170 0.061 0.000 0.242 340 I C 2.337 178.534 176.117 0.133 0.000 1.088 340 I CA 1.116 62.407 61.300 -0.014 0.000 1.357 340 I CB -1.272 36.657 38.000 -0.117 0.000 1.051 340 I HN 0.060 nan 8.210 nan 0.000 0.409 341 F N 0.839 120.813 119.950 0.041 0.000 2.075 341 F HA -0.242 4.318 4.527 0.054 0.000 0.297 341 F C 2.913 178.783 175.800 0.116 0.000 1.113 341 F CA 1.167 59.170 58.000 0.004 0.000 1.218 341 F CB -0.436 38.550 39.000 -0.023 0.000 0.984 341 F HN 0.006 nan 8.300 nan 0.000 0.472 342 R N 1.171 121.846 120.500 0.291 0.000 2.083 342 R HA -0.190 4.186 4.340 0.061 0.000 0.237 342 R C 2.044 178.443 176.300 0.164 0.000 1.137 342 R CA 1.784 58.001 56.100 0.196 0.000 0.951 342 R CB -0.186 30.194 30.300 0.133 0.000 0.851 342 R HN 0.223 nan 8.270 nan 0.000 0.434 343 K N -0.910 119.580 120.400 0.150 0.000 2.103 343 K HA -0.041 4.316 4.320 0.061 0.000 0.204 343 K C 2.035 178.723 176.600 0.147 0.000 1.052 343 K CA 1.773 58.134 56.287 0.123 0.000 0.945 343 K CB 0.005 32.562 32.500 0.094 0.000 0.722 343 K HN 0.204 nan 8.250 nan 0.000 0.443 344 T N 1.060 115.747 114.554 0.222 0.000 2.821 344 T HA -0.096 4.291 4.350 0.061 0.000 0.267 344 T C 1.970 176.794 174.700 0.207 0.000 1.046 344 T CA 1.235 63.477 62.100 0.235 0.000 1.139 344 T CB -0.154 68.959 68.868 0.409 0.000 0.871 344 T HN 0.296 nan 8.240 nan 0.000 0.454 345 A N 1.203 124.164 122.820 0.234 0.000 1.933 345 A HA 0.052 4.409 4.320 0.061 0.000 0.218 345 A C 2.277 179.927 177.584 0.111 0.000 1.175 345 A CA 1.059 53.198 52.037 0.169 0.000 0.628 345 A CB -0.776 18.318 19.000 0.158 0.000 0.814 345 A HN 0.460 nan 8.150 nan 0.000 0.444 346 L N -0.755 120.531 121.223 0.105 0.000 2.083 346 L HA -0.201 4.175 4.340 0.061 0.000 0.209 346 L C 2.683 179.590 176.870 0.061 0.000 1.083 346 L CA 1.797 56.681 54.840 0.074 0.000 0.752 346 L CB -0.452 41.649 42.059 0.069 0.000 0.899 346 L HN 0.645 nan 8.230 nan 0.000 0.433 347 E N 0.580 120.821 120.200 0.068 0.000 2.077 347 E HA -0.247 4.140 4.350 0.061 0.000 0.193 347 E C 2.300 178.924 176.600 0.040 0.000 0.989 347 E CA 1.244 57.674 56.400 0.049 0.000 0.800 347 E CB 0.101 29.832 29.700 0.050 0.000 0.746 347 E HN 0.410 nan 8.360 nan 0.000 0.452 348 R N -0.202 120.327 120.500 0.049 0.000 2.090 348 R HA -0.054 4.323 4.340 0.061 0.000 0.228 348 R C 2.528 178.846 176.300 0.031 0.000 1.110 348 R CA 1.146 57.268 56.100 0.036 0.000 0.973 348 R CB -0.193 30.136 30.300 0.048 0.000 0.869 348 R HN -0.004 nan 8.270 nan 0.000 0.440 349 R N 0.973 121.497 120.500 0.039 0.000 2.073 349 R HA -0.026 4.350 4.340 0.061 0.000 0.234 349 R C 0.869 177.183 176.300 0.023 0.000 1.134 349 R CA 1.630 57.749 56.100 0.031 0.000 0.952 349 R CB -0.735 29.587 30.300 0.037 0.000 0.850 349 R HN 0.224 nan 8.270 nan 0.000 0.433 350 G N 0.000 108.815 108.800 0.025 0.000 5.446 350 G HA2 0.000 3.996 3.960 0.061 0.000 0.244 350 G HA3 0.000 3.996 3.960 0.061 0.000 0.244 350 G CA 0.000 45.111 45.100 0.019 0.000 0.502 350 G HN 0.000 nan 8.290 nan 0.000 0.925