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 2z6c_1_A DATA FIRST_RESID 184 DATA SEQUENCE VSEDLKDALS TFQQTFVVSD ATKPDYPIMY ASAGFFNMTG YTSKEVVGRN DATA SEQUENCE CRFLQGSGTD ADELAKIRET LAAGNNYCGR ILNYKKDGTS FWNLLTIAPI DATA SEQUENCE KDESGKVLKF IGMQVEVSKH T 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 184 V HA 0.000 nan 4.120 nan 0.000 0.244 184 V C 0.000 176.096 176.094 0.003 0.000 1.182 184 V CA 0.000 62.301 62.300 0.001 0.000 1.235 184 V CB 0.000 31.824 31.823 0.001 0.000 1.184 185 S N 2.632 118.332 115.700 -0.001 0.000 2.498 185 S HA 0.049 4.519 4.470 -0.000 0.000 0.281 185 S C 1.478 176.078 174.600 0.001 0.000 1.265 185 S CA 0.476 58.676 58.200 0.000 0.000 1.071 185 S CB 0.791 63.989 63.200 -0.003 0.000 0.894 185 S HN 0.571 nan 8.310 nan 0.000 0.491 186 E N 4.464 124.668 120.200 0.007 0.000 2.065 186 E HA -0.261 4.089 4.350 -0.000 0.000 0.201 186 E C 0.832 177.436 176.600 0.006 0.000 1.016 186 E CA 1.912 58.318 56.400 0.011 0.000 0.818 186 E CB -0.869 28.840 29.700 0.015 0.000 0.749 186 E HN 0.790 nan 8.360 nan 0.000 0.453 187 D N 1.110 121.512 120.400 0.004 0.000 2.144 187 D HA -0.093 4.546 4.640 -0.000 0.000 0.199 187 D C 2.286 178.582 176.300 -0.007 0.000 0.984 187 D CA 0.753 54.754 54.000 0.001 0.000 0.834 187 D CB -0.272 40.529 40.800 0.001 0.000 0.955 187 D HN 0.202 nan 8.370 nan 0.000 0.465 188 L N 0.942 122.159 121.223 -0.011 0.000 2.027 188 L HA -0.170 4.169 4.340 -0.000 0.000 0.206 188 L C 2.220 179.071 176.870 -0.032 0.000 1.074 188 L CA 1.387 56.215 54.840 -0.020 0.000 0.745 188 L CB -0.034 42.014 42.059 -0.019 0.000 0.898 188 L HN -0.132 nan 8.230 nan 0.000 0.433 189 K N -0.249 120.135 120.400 -0.028 0.000 2.044 189 K HA -0.218 4.101 4.320 -0.000 0.000 0.210 189 K C 1.648 178.212 176.600 -0.060 0.000 1.049 189 K CA 2.013 58.276 56.287 -0.040 0.000 0.927 189 K CB -0.332 32.157 32.500 -0.017 0.000 0.713 189 K HN 0.366 nan 8.250 nan 0.000 0.443 190 D N 0.357 120.736 120.400 -0.035 0.000 2.149 190 D HA -0.057 4.582 4.640 -0.000 0.000 0.201 190 D C 1.816 178.088 176.300 -0.047 0.000 0.972 190 D CA 1.173 55.153 54.000 -0.032 0.000 0.835 190 D CB -0.135 40.670 40.800 0.008 0.000 0.966 190 D HN 0.229 nan 8.370 nan 0.000 0.476 191 A N 0.145 122.944 122.820 -0.037 0.000 1.930 191 A HA -0.002 4.317 4.320 -0.000 0.000 0.217 191 A C 1.406 178.956 177.584 -0.056 0.000 1.175 191 A CA 0.725 52.743 52.037 -0.033 0.000 0.627 191 A CB -0.351 18.637 19.000 -0.021 0.000 0.815 191 A HN 0.231 nan 8.150 nan 0.000 0.443 192 L N 1.095 122.272 121.223 -0.076 0.000 3.048 192 L HA 0.222 4.562 4.340 -0.000 0.000 0.234 192 L C -0.218 176.553 176.870 -0.164 0.000 1.318 192 L CA -0.445 54.337 54.840 -0.097 0.000 1.109 192 L CB 0.442 42.456 42.059 -0.075 0.000 1.480 192 L HN 0.019 nan 8.230 nan 0.000 0.495 193 S N 1.204 116.764 115.700 -0.232 0.000 2.488 193 S HA 0.176 4.645 4.470 -0.000 0.000 0.278 193 S C 0.691 174.975 174.600 -0.527 0.000 1.259 193 S CA -0.277 57.641 58.200 -0.470 0.000 1.061 193 S CB 0.469 63.285 63.200 -0.641 0.000 0.910 193 S HN 0.507 nan 8.310 nan 0.000 0.491 194 T N 1.578 115.831 114.554 -0.502 0.000 2.770 194 T HA 0.495 4.845 4.350 -0.000 0.000 0.297 194 T C -0.330 174.165 174.700 -0.340 0.000 0.997 194 T CA -0.615 61.282 62.100 -0.338 0.000 0.949 194 T CB -0.241 68.503 68.868 -0.207 0.000 0.941 194 T HN 0.415 nan 8.240 nan 0.000 0.457 195 F N 1.869 121.818 119.950 -0.002 0.000 2.753 195 F HA 0.309 4.835 4.527 -0.000 0.000 0.314 195 F C 1.132 176.938 175.800 0.010 0.000 1.215 195 F CA -1.259 56.749 58.000 0.013 0.000 1.243 195 F CB 0.251 39.265 39.000 0.024 0.000 1.400 195 F HN 0.448 nan 8.300 nan 0.000 0.548 196 Q N 1.469 121.332 119.800 0.104 0.000 2.479 196 Q HA 0.158 4.498 4.340 -0.000 0.000 0.267 196 Q C -0.264 175.792 176.000 0.094 0.000 1.071 196 Q CA 0.782 56.617 55.803 0.053 0.000 0.935 196 Q CB 0.596 29.302 28.738 -0.053 0.000 1.295 196 Q HN 0.462 nan 8.270 nan 0.000 0.476 197 Q N 0.190 120.048 119.800 0.096 0.000 2.284 197 Q HA 0.525 4.865 4.340 -0.000 0.000 0.269 197 Q C -1.504 174.590 176.000 0.157 0.000 1.026 197 Q CA -0.420 55.463 55.803 0.133 0.000 0.831 197 Q CB 1.941 30.765 28.738 0.144 0.000 1.322 197 Q HN 0.834 nan 8.270 nan 0.000 0.419 198 T N -0.901 113.773 114.554 0.200 0.000 2.812 198 T HA 0.857 5.207 4.350 -0.000 0.000 0.294 198 T C -1.033 173.888 174.700 0.369 0.000 1.159 198 T CA -0.674 61.569 62.100 0.238 0.000 1.008 198 T CB 1.265 70.269 68.868 0.227 0.000 1.289 198 T HN 0.479 nan 8.240 nan 0.000 0.514 199 F N -0.298 119.786 119.950 0.223 0.000 2.645 199 F HA 0.827 5.354 4.527 -0.000 0.000 0.310 199 F C -1.152 174.752 175.800 0.174 0.000 1.102 199 F CA -1.411 56.711 58.000 0.204 0.000 0.952 199 F CB 1.264 40.373 39.000 0.181 0.000 1.326 199 F HN 0.683 nan 8.300 nan 0.000 0.456 200 V N 0.037 120.131 119.914 0.300 0.000 2.960 200 V HA 0.930 5.049 4.120 -0.000 0.000 0.315 200 V C -1.435 174.873 176.094 0.356 0.000 1.087 200 V CA -1.129 61.264 62.300 0.155 0.000 0.982 200 V CB 1.522 33.360 31.823 0.025 0.000 1.039 200 V HN 0.896 nan 8.190 nan 0.000 0.437 201 V N 2.214 122.317 119.914 0.315 0.000 2.487 201 V HA 0.679 4.799 4.120 -0.000 0.000 0.298 201 V C 0.119 176.347 176.094 0.224 0.000 1.028 201 V CA -0.029 62.453 62.300 0.305 0.000 0.860 201 V CB 1.560 33.580 31.823 0.328 0.000 0.991 201 V HN 1.090 nan 8.190 nan 0.000 0.427 202 S N 2.190 118.034 115.700 0.239 0.000 2.607 202 S HA 0.445 4.915 4.470 -0.000 0.000 0.303 202 S C -0.819 173.917 174.600 0.227 0.000 1.086 202 S CA -0.586 57.750 58.200 0.226 0.000 0.995 202 S CB 1.814 65.177 63.200 0.272 0.000 1.084 202 S HN 0.851 nan 8.310 nan 0.000 0.507 203 D N 1.302 121.795 120.400 0.155 0.000 2.317 203 D HA 0.394 5.034 4.640 -0.000 0.000 0.252 203 D C 0.409 176.747 176.300 0.063 0.000 1.174 203 D CA -0.400 53.650 54.000 0.083 0.000 0.866 203 D CB 1.374 42.186 40.800 0.020 0.000 1.127 203 D HN 0.538 nan 8.370 nan 0.000 0.467 204 A N 2.809 125.693 122.820 0.107 0.000 2.251 204 A HA 0.015 4.334 4.320 -0.000 0.000 0.209 204 A C 1.498 179.016 177.584 -0.111 0.000 1.187 204 A CA 0.717 52.833 52.037 0.132 0.000 0.823 204 A CB -0.192 18.988 19.000 0.301 0.000 0.846 204 A HN 0.592 nan 8.150 nan 0.000 0.486 205 T N -3.228 111.252 114.554 -0.123 0.000 3.092 205 T HA 0.346 4.696 4.350 -0.000 0.000 0.258 205 T C 0.311 174.921 174.700 -0.150 0.000 1.031 205 T CA -0.207 61.829 62.100 -0.106 0.000 0.925 205 T CB -0.112 68.725 68.868 -0.051 0.000 1.036 205 T HN 0.272 nan 8.240 nan 0.000 0.544 206 K N 1.805 122.053 120.400 -0.253 0.000 2.371 206 K HA 0.407 4.727 4.320 -0.000 0.000 0.251 206 K C -2.227 174.162 176.600 -0.351 0.000 0.934 206 K CA -2.480 53.678 56.287 -0.215 0.000 0.798 206 K CB 2.401 34.822 32.500 -0.131 0.000 1.204 206 K HN -0.259 nan 8.250 nan 0.000 0.427 207 P HA -0.129 nan 4.420 nan 0.000 0.226 207 P C 0.165 177.457 177.300 -0.013 0.000 1.153 207 P CA 1.155 64.185 63.100 -0.116 0.000 0.777 207 P CB 0.333 32.020 31.700 -0.023 0.000 0.794 208 D N -1.748 118.636 120.400 -0.027 0.000 2.328 208 D HA -0.022 4.618 4.640 -0.000 0.000 0.221 208 D C -0.211 176.176 176.300 0.144 0.000 1.072 208 D CA -0.452 53.590 54.000 0.069 0.000 0.850 208 D CB -0.799 40.025 40.800 0.040 0.000 0.922 208 D HN -0.062 nan 8.370 nan 0.000 0.516 209 Y N -1.014 119.300 120.300 0.023 0.000 2.967 209 Y HA -0.235 4.314 4.550 -0.001 0.000 0.208 209 Y C -1.933 173.992 175.900 0.041 0.000 1.214 209 Y CA -0.215 57.908 58.100 0.038 0.000 0.915 209 Y CB -1.654 36.804 38.460 -0.002 0.000 1.218 209 Y HN 0.216 nan 8.280 nan 0.000 0.472 210 P HA 0.152 nan 4.420 nan 0.000 0.276 210 P C 0.427 177.784 177.300 0.096 0.000 1.230 210 P CA -0.166 62.985 63.100 0.086 0.000 0.776 210 P CB 0.978 32.705 31.700 0.045 0.000 0.888 211 I N 3.274 123.896 120.570 0.086 0.000 2.826 211 I HA -0.100 4.069 4.170 -0.000 0.000 0.295 211 I C 2.047 178.199 176.117 0.058 0.000 1.213 211 I CA 0.739 62.077 61.300 0.063 0.000 1.436 211 I CB -0.017 37.986 38.000 0.006 0.000 1.348 211 I HN 0.299 nan 8.210 nan 0.000 0.570 212 M N 5.809 125.464 119.600 0.091 0.000 2.534 212 M HA 0.106 4.586 4.480 -0.000 0.000 0.263 212 M C -0.313 176.080 176.300 0.155 0.000 1.152 212 M CA 0.645 56.008 55.300 0.105 0.000 1.145 212 M CB 0.449 33.120 32.600 0.118 0.000 1.333 212 M HN 0.541 nan 8.290 nan 0.000 0.477 213 Y N 0.279 120.571 120.300 -0.015 0.000 2.390 213 Y HA 0.613 5.163 4.550 -0.001 0.000 0.324 213 Y C -1.892 173.928 175.900 -0.133 0.000 1.151 213 Y CA -1.540 56.530 58.100 -0.050 0.000 1.053 213 Y CB 1.176 39.639 38.460 0.004 0.000 1.277 213 Y HN -0.038 nan 8.280 nan 0.000 0.432 214 A N 4.193 126.484 122.820 -0.880 0.000 2.331 214 A HA 0.685 5.005 4.320 -0.000 0.000 0.320 214 A C -0.372 176.513 177.584 -1.164 0.000 1.138 214 A CA -0.182 51.315 52.037 -0.900 0.000 0.790 214 A CB 0.646 19.106 19.000 -0.900 0.000 1.206 214 A HN 1.024 nan 8.150 nan 0.000 0.470 215 S N 1.912 117.022 115.700 -0.982 0.000 2.617 215 S HA 0.602 5.072 4.470 -0.000 0.000 0.259 215 S C 0.703 175.129 174.600 -0.291 0.000 1.301 215 S CA -0.016 57.718 58.200 -0.777 0.000 0.984 215 S CB 0.620 63.266 63.200 -0.925 0.000 0.954 215 S HN 2.014 nan 8.310 nan 0.000 0.572 216 A N 0.059 122.818 122.820 -0.101 0.000 2.531 216 A HA 0.513 4.833 4.320 -0.000 0.000 0.236 216 A C 1.495 179.114 177.584 0.058 0.000 1.062 216 A CA 0.185 52.232 52.037 0.016 0.000 0.760 216 A CB -1.362 17.675 19.000 0.063 0.000 0.995 216 A HN 2.395 nan 8.150 nan 0.000 0.501 217 G N 0.564 109.423 108.800 0.098 0.000 2.232 217 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.226 217 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.226 217 G C 0.870 175.835 174.900 0.108 0.000 0.996 217 G CA 0.812 45.971 45.100 0.098 0.000 0.626 217 G HN 1.070 nan 8.290 nan 0.000 0.509 218 F N 0.735 120.693 119.950 0.013 0.000 2.095 218 F HA 0.167 4.694 4.527 -0.001 0.000 0.298 218 F C 2.218 178.070 175.800 0.085 0.000 1.104 218 F CA 2.503 60.524 58.000 0.035 0.000 1.232 218 F CB -0.355 38.649 39.000 0.008 0.000 0.987 218 F HN 0.220 nan 8.300 nan 0.000 0.475 219 F N 1.188 121.219 119.950 0.134 0.000 2.102 219 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 219 F C 2.225 177.987 175.800 -0.064 0.000 1.105 219 F CA 1.829 59.856 58.000 0.044 0.000 1.239 219 F CB -0.823 38.208 39.000 0.052 0.000 0.991 219 F HN -0.107 nan 8.300 nan 0.000 0.474 220 N N 0.443 119.245 118.700 0.170 0.000 2.061 220 N HA -0.280 4.460 4.740 -0.000 0.000 0.193 220 N C 1.990 177.391 175.510 -0.182 0.000 1.030 220 N CA 2.023 55.089 53.050 0.027 0.000 0.856 220 N CB -0.645 37.875 38.487 0.054 0.000 1.023 220 N HN 0.460 nan 8.380 nan 0.000 0.424 221 M N -0.053 119.403 119.600 -0.240 0.000 2.156 221 M HA -0.107 4.372 4.480 -0.000 0.000 0.264 221 M C 1.556 177.519 176.300 -0.561 0.000 1.067 221 M CA 1.717 56.777 55.300 -0.401 0.000 1.131 221 M CB 0.041 32.402 32.600 -0.399 0.000 1.368 221 M HN 0.300 nan 8.290 nan 0.000 0.416 222 T N -4.833 109.400 114.554 -0.534 0.000 2.959 222 T HA 0.379 4.729 4.350 -0.000 0.000 0.254 222 T C 1.319 175.746 174.700 -0.456 0.000 1.003 222 T CA 0.591 62.429 62.100 -0.436 0.000 0.950 222 T CB 0.487 69.189 68.868 -0.277 0.000 1.090 222 T HN 0.591 nan 8.240 nan 0.000 0.503 223 G N 0.847 109.196 108.800 -0.751 0.000 2.148 223 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.254 223 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.254 223 G C -0.235 174.217 174.900 -0.747 0.000 0.981 223 G CA 0.281 44.713 45.100 -1.113 0.000 0.670 223 G HN 0.663 nan 8.290 nan 0.000 0.528 224 Y N 1.198 121.404 120.300 -0.156 0.000 2.360 224 Y HA 0.559 5.109 4.550 -0.000 0.000 0.337 224 Y C 1.228 177.371 175.900 0.405 0.000 1.039 224 Y CA -0.147 58.041 58.100 0.148 0.000 1.109 224 Y CB 1.529 40.108 38.460 0.200 0.000 1.201 224 Y HN 0.269 nan 8.280 nan 0.000 0.458 225 T N -1.595 113.278 114.554 0.531 0.000 2.898 225 T HA 0.063 4.412 4.350 -0.000 0.000 0.301 225 T C 1.123 175.952 174.700 0.215 0.000 1.049 225 T CA -0.464 61.864 62.100 0.380 0.000 1.095 225 T CB 1.155 70.118 68.868 0.159 0.000 0.976 225 T HN 0.705 nan 8.240 nan 0.000 0.539 226 S N 1.028 116.795 115.700 0.111 0.000 2.419 226 S HA -0.092 4.378 4.470 -0.000 0.000 0.233 226 S C 1.868 176.390 174.600 -0.129 0.000 1.016 226 S CA 1.297 59.435 58.200 -0.102 0.000 0.974 226 S CB -0.370 62.729 63.200 -0.167 0.000 0.786 226 S HN 0.882 nan 8.310 nan 0.000 0.492 227 K N 1.660 122.028 120.400 -0.052 0.000 2.062 227 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 227 K C 2.090 178.663 176.600 -0.045 0.000 1.051 227 K CA 1.454 57.715 56.287 -0.044 0.000 0.941 227 K CB -0.123 32.364 32.500 -0.023 0.000 0.719 227 K HN 0.541 nan 8.250 nan 0.000 0.440 228 E N 0.660 120.845 120.200 -0.027 0.000 2.358 228 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 228 E C 1.558 178.091 176.600 -0.111 0.000 1.010 228 E CA 1.039 57.415 56.400 -0.039 0.000 0.856 228 E CB 0.049 29.753 29.700 0.005 0.000 0.795 228 E HN 0.275 nan 8.360 nan 0.000 0.504 229 V N -0.896 118.925 119.914 -0.155 0.000 3.406 229 V HA 0.149 4.269 4.120 -0.000 0.000 0.263 229 V C 1.030 177.055 176.094 -0.116 0.000 1.172 229 V CA -0.384 61.775 62.300 -0.234 0.000 1.140 229 V CB -0.064 31.583 31.823 -0.294 0.000 0.784 229 V HN 0.015 nan 8.190 nan 0.000 0.467 230 V N 2.801 122.658 119.914 -0.094 0.000 2.599 230 V HA 0.502 4.621 4.120 -0.000 0.000 0.300 230 V C 1.689 177.771 176.094 -0.020 0.000 1.034 230 V CA 1.456 63.728 62.300 -0.047 0.000 1.115 230 V CB -0.211 31.593 31.823 -0.032 0.000 0.934 230 V HN 0.929 nan 8.190 nan 0.000 0.485 231 G N 4.434 113.238 108.800 0.007 0.000 2.175 231 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 231 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 231 G C 0.250 175.169 174.900 0.031 0.000 0.982 231 G CA 0.078 45.188 45.100 0.016 0.000 0.641 231 G HN 0.629 nan 8.290 nan 0.000 0.527 232 R N 0.143 120.673 120.500 0.050 0.000 2.720 232 R HA 0.476 4.816 4.340 -0.000 0.000 0.272 232 R C -0.220 176.173 176.300 0.155 0.000 0.991 232 R CA -0.893 55.269 56.100 0.104 0.000 1.010 232 R CB 0.804 31.176 30.300 0.120 0.000 1.141 232 R HN 0.181 nan 8.270 nan 0.000 0.494 233 N N 0.462 119.252 118.700 0.150 0.000 2.529 233 N HA 0.003 4.743 4.740 -0.000 0.000 0.278 233 N C 0.426 175.960 175.510 0.040 0.000 1.146 233 N CA -0.204 52.905 53.050 0.097 0.000 0.980 233 N CB 1.137 39.665 38.487 0.069 0.000 1.124 233 N HN 0.547 nan 8.380 nan 0.000 0.458 234 C N 2.339 121.564 119.300 -0.126 0.000 2.466 234 C HA -0.035 4.425 4.460 -0.000 0.000 0.283 234 C C 2.225 176.838 174.990 -0.628 0.000 1.472 234 C CA 0.114 58.839 59.018 -0.487 0.000 1.765 234 C CB -1.617 25.961 27.740 -0.271 0.000 1.724 234 C HN 0.750 nan 8.230 nan 0.000 0.560 235 R N 1.643 121.955 120.500 -0.312 0.000 2.293 235 R HA -0.132 4.208 4.340 -0.000 0.000 0.219 235 R C 1.741 177.931 176.300 -0.183 0.000 1.091 235 R CA 1.574 57.543 56.100 -0.219 0.000 1.004 235 R CB -1.038 29.199 30.300 -0.104 0.000 0.865 235 R HN 0.603 nan 8.270 nan 0.000 0.469 236 F N 0.112 120.027 119.950 -0.058 0.000 2.373 236 F HA 0.042 4.569 4.527 -0.000 0.000 0.300 236 F C 1.324 177.096 175.800 -0.047 0.000 1.080 236 F CA 0.531 58.480 58.000 -0.085 0.000 1.417 236 F CB -0.254 38.631 39.000 -0.191 0.000 1.070 236 F HN -0.092 nan 8.300 nan 0.000 0.546 237 L N 0.077 121.078 121.223 -0.370 0.000 2.599 237 L HA 0.113 4.452 4.340 -0.000 0.000 0.230 237 L C 0.842 177.747 176.870 0.058 0.000 1.141 237 L CA 0.191 54.993 54.840 -0.062 0.000 0.877 237 L CB -0.556 41.398 42.059 -0.174 0.000 1.009 237 L HN 0.276 nan 8.230 nan 0.000 0.447 238 Q N -0.834 118.969 119.800 0.006 0.000 2.180 238 Q HA 0.631 4.971 4.340 -0.000 0.000 0.241 238 Q C 0.156 176.158 176.000 0.003 0.000 0.970 238 Q CA -0.169 55.661 55.803 0.045 0.000 0.919 238 Q CB 1.856 30.566 28.738 -0.046 0.000 1.222 238 Q HN 0.145 nan 8.270 nan 0.000 0.482 239 G N -0.875 107.894 108.800 -0.051 0.000 2.731 239 G HA2 0.201 4.161 3.960 -0.000 0.000 0.309 239 G HA3 0.201 4.161 3.960 -0.000 0.000 0.309 239 G C -0.072 174.706 174.900 -0.203 0.000 1.273 239 G CA -0.421 44.388 45.100 -0.485 0.000 0.798 239 G HN 0.482 nan 8.290 nan 0.000 0.509 240 S N -0.354 115.191 115.700 -0.258 0.000 2.382 240 S HA -0.046 4.424 4.470 -0.000 0.000 0.228 240 S C 2.197 176.800 174.600 0.005 0.000 1.027 240 S CA 1.697 59.843 58.200 -0.090 0.000 0.991 240 S CB -0.315 62.834 63.200 -0.086 0.000 0.823 240 S HN 1.046 nan 8.310 nan 0.000 0.469 241 G N 1.069 109.931 108.800 0.104 0.000 2.985 241 G HA2 0.120 4.079 3.960 -0.000 0.000 0.209 241 G HA3 0.120 4.079 3.960 -0.000 0.000 0.209 241 G C 0.211 175.120 174.900 0.015 0.000 1.165 241 G CA -0.089 45.054 45.100 0.070 0.000 0.776 241 G HN 0.380 nan 8.290 nan 0.000 0.541 242 T N 1.448 116.026 114.554 0.040 0.000 2.870 242 T HA 0.157 4.507 4.350 -0.000 0.000 0.300 242 T C -0.263 174.434 174.700 -0.004 0.000 0.989 242 T CA -0.152 61.938 62.100 -0.017 0.000 1.139 242 T CB 1.498 70.360 68.868 -0.010 0.000 0.920 242 T HN 0.100 nan 8.240 nan 0.000 0.537 243 D N 2.110 122.517 120.400 0.012 0.000 2.346 243 D HA 0.242 4.882 4.640 -0.000 0.000 0.260 243 D C 1.140 177.446 176.300 0.011 0.000 1.252 243 D CA -0.429 53.590 54.000 0.033 0.000 0.895 243 D CB 0.818 41.663 40.800 0.074 0.000 1.097 243 D HN 0.532 nan 8.370 nan 0.000 0.489 244 A N 4.512 127.333 122.820 0.003 0.000 1.940 244 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 244 A C 1.761 179.339 177.584 -0.010 0.000 1.176 244 A CA 1.357 53.387 52.037 -0.012 0.000 0.631 244 A CB -0.148 18.845 19.000 -0.011 0.000 0.814 244 A HN 0.630 nan 8.150 nan 0.000 0.446 245 D N -0.539 119.866 120.400 0.009 0.000 2.178 245 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 245 D C 1.804 178.118 176.300 0.023 0.000 0.974 245 D CA 0.905 54.914 54.000 0.015 0.000 0.841 245 D CB -0.137 40.680 40.800 0.028 0.000 0.953 245 D HN 0.416 nan 8.370 nan 0.000 0.478 246 E N 0.403 120.624 120.200 0.036 0.000 2.072 246 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 246 E C 2.260 178.818 176.600 -0.071 0.000 0.985 246 E CA 0.218 56.657 56.400 0.064 0.000 0.801 246 E CB -0.143 29.626 29.700 0.115 0.000 0.750 246 E HN 0.216 nan 8.360 nan 0.000 0.452 247 L N 0.909 122.075 121.223 -0.096 0.000 2.046 247 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 247 L C 2.368 179.145 176.870 -0.154 0.000 1.077 247 L CA 1.710 56.455 54.840 -0.158 0.000 0.747 247 L CB -1.314 40.677 42.059 -0.113 0.000 0.896 247 L HN 0.027 nan 8.230 nan 0.000 0.432 248 A N -0.706 122.061 122.820 -0.088 0.000 1.933 248 A HA -0.234 4.085 4.320 -0.000 0.000 0.218 248 A C 2.357 179.896 177.584 -0.074 0.000 1.175 248 A CA 1.748 53.743 52.037 -0.070 0.000 0.628 248 A CB -0.405 18.576 19.000 -0.033 0.000 0.814 248 A HN 0.414 nan 8.150 nan 0.000 0.444 249 K N -0.483 119.887 120.400 -0.050 0.000 2.097 249 K HA 0.029 4.349 4.320 -0.000 0.000 0.205 249 K C 1.761 178.301 176.600 -0.100 0.000 1.050 249 K CA 1.277 57.567 56.287 0.004 0.000 0.938 249 K CB -0.320 32.278 32.500 0.163 0.000 0.718 249 K HN 0.524 nan 8.250 nan 0.000 0.442 250 I N 1.066 121.422 120.570 -0.355 0.000 2.127 250 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 250 I C 2.404 178.299 176.117 -0.369 0.000 1.075 250 I CA 1.385 62.362 61.300 -0.538 0.000 1.334 250 I CB -0.265 37.312 38.000 -0.704 0.000 1.040 250 I HN 0.136 nan 8.210 nan 0.000 0.405 251 R N 0.453 120.782 120.500 -0.285 0.000 2.105 251 R HA -0.238 4.102 4.340 -0.000 0.000 0.239 251 R C 2.244 178.439 176.300 -0.176 0.000 1.135 251 R CA 1.798 57.752 56.100 -0.242 0.000 0.967 251 R CB -0.444 29.764 30.300 -0.154 0.000 0.861 251 R HN 0.515 nan 8.270 nan 0.000 0.442 252 E N 0.291 120.422 120.200 -0.116 0.000 2.072 252 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 252 E C 1.425 177.999 176.600 -0.043 0.000 0.985 252 E CA 1.605 57.974 56.400 -0.053 0.000 0.801 252 E CB 0.034 29.721 29.700 -0.022 0.000 0.750 252 E HN 0.147 nan 8.360 nan 0.000 0.452 253 T N 1.745 116.261 114.554 -0.064 0.000 2.684 253 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 253 T C 1.894 176.548 174.700 -0.078 0.000 1.036 253 T CA 1.535 63.613 62.100 -0.035 0.000 1.148 253 T CB -0.200 68.647 68.868 -0.035 0.000 0.863 253 T HN 0.174 nan 8.240 nan 0.000 0.436 254 L N 0.569 121.610 121.223 -0.302 0.000 2.056 254 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 254 L C 3.077 179.959 176.870 0.020 0.000 1.078 254 L CA 1.250 55.824 54.840 -0.444 0.000 0.749 254 L CB -0.739 40.754 42.059 -0.945 0.000 0.901 254 L HN 0.234 nan 8.230 nan 0.000 0.433 255 A N 0.191 123.010 122.820 -0.003 0.000 1.902 255 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 255 A C 2.457 180.106 177.584 0.108 0.000 1.181 255 A CA 1.713 53.801 52.037 0.085 0.000 0.623 255 A CB -0.662 18.362 19.000 0.040 0.000 0.818 255 A HN 0.393 nan 8.150 nan 0.000 0.443 256 A N -1.808 121.064 122.820 0.088 0.000 2.119 256 A HA 0.365 4.685 4.320 -0.000 0.000 0.217 256 A C 1.927 179.594 177.584 0.138 0.000 1.153 256 A CA 1.386 53.479 52.037 0.095 0.000 0.692 256 A CB -1.015 18.027 19.000 0.070 0.000 0.799 256 A HN 1.970 nan 8.150 nan 0.000 0.458 257 G N -0.085 108.855 108.800 0.234 0.000 2.176 257 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.252 257 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.252 257 G C 0.121 175.163 174.900 0.237 0.000 1.024 257 G CA 0.603 45.880 45.100 0.295 0.000 0.755 257 G HN 0.971 nan 8.290 nan 0.000 0.507 258 N N -0.504 118.335 118.700 0.232 0.000 2.982 258 N HA 0.501 5.240 4.740 -0.000 0.000 0.319 258 N C 0.063 175.718 175.510 0.241 0.000 1.372 258 N CA -0.183 52.977 53.050 0.182 0.000 0.735 258 N CB 0.392 38.944 38.487 0.108 0.000 1.158 258 N HN 0.334 nan 8.380 nan 0.000 0.505 259 N N -1.800 117.000 118.700 0.167 0.000 2.457 259 N HA 0.316 5.056 4.740 -0.000 0.000 0.290 259 N C -1.842 173.770 175.510 0.171 0.000 1.232 259 N CA -0.655 52.499 53.050 0.174 0.000 0.852 259 N CB 1.112 39.668 38.487 0.115 0.000 1.313 259 N HN 0.708 nan 8.380 nan 0.000 0.522 260 Y N -1.049 119.268 120.300 0.029 0.000 2.457 260 Y HA 0.605 5.155 4.550 -0.000 0.000 0.343 260 Y C -1.742 174.165 175.900 0.011 0.000 0.994 260 Y CA -0.942 57.157 58.100 -0.002 0.000 1.031 260 Y CB 1.575 40.007 38.460 -0.046 0.000 1.246 260 Y HN 0.814 nan 8.280 nan 0.000 0.449 261 C N 4.410 123.206 119.300 -0.841 0.000 2.397 261 C HA 0.966 5.426 4.460 -0.000 0.000 0.325 261 C C 0.176 174.639 174.990 -0.879 0.000 1.201 261 C CA -0.255 58.409 59.018 -0.589 0.000 1.377 261 C CB 0.592 28.167 27.740 -0.275 0.000 2.038 261 C HN 1.098 nan 8.230 nan 0.000 0.457 262 G N 2.053 110.536 108.800 -0.529 0.000 2.660 262 G HA2 0.733 4.693 3.960 -0.000 0.000 0.290 262 G HA3 0.733 4.693 3.960 -0.000 0.000 0.290 262 G C -1.941 172.978 174.900 0.032 0.000 1.432 262 G CA -0.641 44.327 45.100 -0.220 0.000 0.807 262 G HN 0.723 nan 8.290 nan 0.000 0.485 263 R N 0.408 120.959 120.500 0.086 0.000 2.371 263 R HA 0.585 4.924 4.340 -0.000 0.000 0.312 263 R C -0.365 176.097 176.300 0.269 0.000 0.980 263 R CA -0.585 55.601 56.100 0.143 0.000 0.867 263 R CB 0.542 30.865 30.300 0.038 0.000 1.163 263 R HN 0.657 nan 8.270 nan 0.000 0.492 264 I N 0.730 121.451 120.570 0.252 0.000 2.846 264 I HA 0.491 4.661 4.170 -0.000 0.000 0.307 264 I C -1.057 174.998 176.117 -0.103 0.000 1.053 264 I CA -1.502 59.899 61.300 0.168 0.000 1.050 264 I CB 1.761 39.787 38.000 0.044 0.000 1.239 264 I HN 0.387 nan 8.210 nan 0.000 0.439 265 L N 4.000 124.977 121.223 -0.411 0.000 2.315 265 L HA 0.430 4.769 4.340 -0.000 0.000 0.283 265 L C -0.536 175.891 176.870 -0.738 0.000 1.089 265 L CA 0.629 54.907 54.840 -0.938 0.000 0.833 265 L CB -0.272 41.143 42.059 -1.073 0.000 1.170 265 L HN 0.705 nan 8.230 nan 0.000 0.442 266 N N 2.985 121.039 118.700 -1.076 0.000 2.545 266 N HA 0.524 5.264 4.740 -0.000 0.000 0.289 266 N C -1.790 173.097 175.510 -1.039 0.000 1.279 266 N CA -0.743 51.758 53.050 -0.915 0.000 0.824 266 N CB 1.561 39.422 38.487 -1.044 0.000 1.395 266 N HN 0.351 nan 8.380 nan 0.000 0.526 267 Y N 0.528 120.749 120.300 -0.133 0.000 2.386 267 Y HA 0.294 4.843 4.550 -0.000 0.000 0.334 267 Y C -0.222 175.890 175.900 0.353 0.000 1.002 267 Y CA -0.917 57.255 58.100 0.121 0.000 1.068 267 Y CB 1.320 39.803 38.460 0.039 0.000 1.203 267 Y HN 0.162 nan 8.280 nan 0.000 0.443 268 K N 1.731 122.379 120.400 0.414 0.000 2.230 268 K HA 0.067 4.387 4.320 -0.000 0.000 0.253 268 K C 1.090 177.743 176.600 0.089 0.000 1.008 268 K CA -0.524 55.869 56.287 0.178 0.000 0.910 268 K CB 0.962 33.420 32.500 -0.071 0.000 0.994 268 K HN 0.659 nan 8.250 nan 0.000 0.495 269 K N 1.288 121.513 120.400 -0.292 0.000 2.089 269 K HA -0.289 4.030 4.320 -0.000 0.000 0.210 269 K C 1.279 177.775 176.600 -0.173 0.000 1.048 269 K CA 2.062 58.053 56.287 -0.494 0.000 0.926 269 K CB -0.103 31.846 32.500 -0.919 0.000 0.714 269 K HN 0.492 nan 8.250 nan 0.000 0.448 270 D N -0.848 119.460 120.400 -0.152 0.000 2.244 270 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 270 D C 1.334 177.635 176.300 0.003 0.000 1.006 270 D CA 1.910 55.868 54.000 -0.070 0.000 0.888 270 D CB -0.260 40.496 40.800 -0.072 0.000 0.912 270 D HN 0.636 nan 8.370 nan 0.000 0.452 271 G N -1.434 107.410 108.800 0.073 0.000 2.194 271 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.236 271 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.236 271 G C 0.509 175.541 174.900 0.220 0.000 0.987 271 G CA 0.504 45.692 45.100 0.147 0.000 0.635 271 G HN 0.371 nan 8.290 nan 0.000 0.520 272 T N 2.355 116.981 114.554 0.119 0.000 2.867 272 T HA 0.455 4.804 4.350 -0.000 0.000 0.297 272 T C 0.969 175.711 174.700 0.070 0.000 0.989 272 T CA 0.764 62.909 62.100 0.074 0.000 1.159 272 T CB 1.129 70.002 68.868 0.007 0.000 0.928 272 T HN 1.243 nan 8.240 nan 0.000 0.538 273 S N 3.270 118.919 115.700 -0.084 0.000 2.584 273 S HA 0.717 5.186 4.470 -0.000 0.000 0.273 273 S C -0.453 174.029 174.600 -0.195 0.000 1.311 273 S CA -0.886 57.051 58.200 -0.439 0.000 1.034 273 S CB 0.154 62.938 63.200 -0.692 0.000 0.939 273 S HN 0.636 nan 8.310 nan 0.000 0.513 274 F N -1.557 118.085 119.950 -0.513 0.000 2.645 274 F HA 0.785 5.311 4.527 -0.001 0.000 0.310 274 F C -1.828 173.715 175.800 -0.428 0.000 1.102 274 F CA -2.247 55.550 58.000 -0.339 0.000 0.952 274 F CB 0.385 39.282 39.000 -0.172 0.000 1.326 274 F HN 0.590 nan 8.300 nan 0.000 0.456 275 W N 2.128 123.380 121.300 -0.080 0.000 2.338 275 W HA 0.446 5.106 4.660 -0.000 0.000 0.307 275 W C -0.058 176.444 176.519 -0.028 0.000 1.167 275 W CA -0.217 57.039 57.345 -0.149 0.000 1.208 275 W CB 1.175 30.591 29.460 -0.073 0.000 1.228 275 W HN 0.538 nan 8.180 nan 0.000 0.499 276 N N 4.053 122.803 118.700 0.084 0.000 2.501 276 N HA 0.150 4.890 4.740 -0.000 0.000 0.245 276 N C -1.461 174.152 175.510 0.171 0.000 0.974 276 N CA -0.660 52.473 53.050 0.138 0.000 0.941 276 N CB 0.866 39.330 38.487 -0.039 0.000 1.122 276 N HN 0.441 nan 8.380 nan 0.000 0.507 277 L N 4.587 125.917 121.223 0.178 0.000 2.536 277 L HA 0.298 4.637 4.340 -0.000 0.000 0.282 277 L C -0.846 176.103 176.870 0.132 0.000 1.147 277 L CA -0.199 54.717 54.840 0.128 0.000 0.936 277 L CB -0.192 41.923 42.059 0.095 0.000 1.279 277 L HN 0.476 nan 8.230 nan 0.000 0.461 278 L N 4.965 126.273 121.223 0.142 0.000 2.282 278 L HA 0.595 4.935 4.340 -0.000 0.000 0.288 278 L C -0.373 176.597 176.870 0.167 0.000 1.033 278 L CA 0.354 55.303 54.840 0.181 0.000 0.807 278 L CB 1.545 43.741 42.059 0.228 0.000 1.209 278 L HN 0.567 nan 8.230 nan 0.000 0.423 279 T N 6.629 121.278 114.554 0.159 0.000 2.847 279 T HA 0.593 4.943 4.350 -0.000 0.000 0.291 279 T C -0.313 174.492 174.700 0.174 0.000 0.998 279 T CA -0.127 62.049 62.100 0.126 0.000 0.967 279 T CB 0.693 69.611 68.868 0.083 0.000 0.954 279 T HN 0.411 nan 8.240 nan 0.000 0.441 280 I N 2.735 123.431 120.570 0.210 0.000 2.433 280 I HA 0.749 4.919 4.170 -0.000 0.000 0.292 280 I C 0.005 176.267 176.117 0.242 0.000 1.001 280 I CA -0.791 60.640 61.300 0.219 0.000 1.119 280 I CB 1.615 39.712 38.000 0.161 0.000 1.289 280 I HN 0.700 nan 8.210 nan 0.000 0.438 281 A N 8.026 131.010 122.820 0.275 0.000 2.435 281 A HA 0.890 5.210 4.320 -0.000 0.000 0.304 281 A C -2.826 174.907 177.584 0.249 0.000 1.064 281 A CA -1.654 50.527 52.037 0.239 0.000 0.727 281 A CB 1.693 20.763 19.000 0.117 0.000 1.284 281 A HN 0.375 nan 8.150 nan 0.000 0.415 282 P HA 0.365 nan 4.420 nan 0.000 0.278 282 P C -0.863 176.296 177.300 -0.236 0.000 1.238 282 P CA -0.081 62.786 63.100 -0.388 0.000 0.794 282 P CB 0.832 32.348 31.700 -0.306 0.000 0.955 283 I N 2.988 123.378 120.570 -0.300 0.000 2.371 283 I HA 0.326 4.495 4.170 -0.000 0.000 0.282 283 I C 0.709 176.733 176.117 -0.155 0.000 1.031 283 I CA -0.605 60.603 61.300 -0.152 0.000 1.180 283 I CB 0.280 38.224 38.000 -0.093 0.000 1.336 283 I HN 0.229 nan 8.210 nan 0.000 0.467 284 K N 4.345 124.679 120.400 -0.111 0.000 2.156 284 K HA 0.339 4.658 4.320 -0.000 0.000 0.254 284 K C -0.047 176.518 176.600 -0.058 0.000 0.950 284 K CA -0.782 55.452 56.287 -0.089 0.000 0.849 284 K CB 1.928 34.385 32.500 -0.073 0.000 1.100 284 K HN 0.522 nan 8.250 nan 0.000 0.434 285 D N 0.798 121.170 120.400 -0.047 0.000 2.469 285 D HA -0.075 4.564 4.640 -0.000 0.000 0.278 285 D C 0.827 177.112 176.300 -0.026 0.000 1.231 285 D CA -0.162 53.818 54.000 -0.033 0.000 1.075 285 D CB 0.355 41.138 40.800 -0.028 0.000 1.121 285 D HN 0.685 nan 8.370 nan 0.000 0.571 286 E N -0.902 119.286 120.200 -0.020 0.000 2.204 286 E HA -0.185 4.164 4.350 -0.000 0.000 0.195 286 E C 1.226 177.818 176.600 -0.013 0.000 0.990 286 E CA 1.437 57.828 56.400 -0.016 0.000 0.821 286 E CB -0.299 29.394 29.700 -0.013 0.000 0.750 286 E HN 0.347 nan 8.360 nan 0.000 0.477 287 S N -1.007 114.685 115.700 -0.013 0.000 2.554 287 S HA 0.420 4.889 4.470 -0.000 0.000 0.226 287 S C 1.380 175.974 174.600 -0.011 0.000 0.980 287 S CA 0.070 58.264 58.200 -0.010 0.000 0.939 287 S CB 0.696 63.892 63.200 -0.008 0.000 0.832 287 S HN 0.579 nan 8.310 nan 0.000 0.486 288 G N 1.336 110.127 108.800 -0.016 0.000 2.176 288 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.232 288 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.232 288 G C -0.164 174.722 174.900 -0.022 0.000 0.986 288 G CA -0.179 44.910 45.100 -0.018 0.000 0.643 288 G HN 0.582 nan 8.290 nan 0.000 0.522 289 K N 0.567 120.953 120.400 -0.024 0.000 2.350 289 K HA 0.450 4.770 4.320 -0.000 0.000 0.279 289 K C 0.403 176.973 176.600 -0.050 0.000 1.027 289 K CA -0.422 55.850 56.287 -0.025 0.000 0.969 289 K CB 1.992 34.480 32.500 -0.019 0.000 0.954 289 K HN 0.026 nan 8.250 nan 0.000 0.474 290 V N 5.969 125.849 119.914 -0.057 0.000 2.387 290 V HA 0.008 4.128 4.120 -0.000 0.000 0.260 290 V C 1.218 177.251 176.094 -0.103 0.000 1.054 290 V CA 0.122 62.343 62.300 -0.131 0.000 0.967 290 V CB -0.036 31.692 31.823 -0.159 0.000 1.036 290 V HN 0.727 nan 8.190 nan 0.000 0.481 291 L N 3.558 124.713 121.223 -0.112 0.000 2.357 291 L HA 0.287 4.627 4.340 -0.000 0.000 0.211 291 L C 0.896 177.740 176.870 -0.043 0.000 1.075 291 L CA 0.795 55.600 54.840 -0.059 0.000 0.830 291 L CB 0.020 42.053 42.059 -0.043 0.000 0.996 291 L HN 0.507 nan 8.230 nan 0.000 0.467 292 K N -1.046 119.293 120.400 -0.102 0.000 2.495 292 K HA 0.538 4.858 4.320 -0.000 0.000 0.268 292 K C -1.649 174.843 176.600 -0.179 0.000 1.008 292 K CA -0.640 55.638 56.287 -0.016 0.000 0.882 292 K CB 2.536 35.056 32.500 0.032 0.000 1.443 292 K HN -0.324 nan 8.250 nan 0.000 0.447 293 F N 0.994 121.027 119.950 0.139 0.000 2.532 293 F HA 0.529 5.056 4.527 -0.001 0.000 0.321 293 F C -0.247 175.631 175.800 0.129 0.000 1.089 293 F CA -0.855 57.219 58.000 0.123 0.000 0.926 293 F CB 1.479 40.552 39.000 0.122 0.000 1.168 293 F HN 0.274 nan 8.300 nan 0.000 0.459 294 I N 1.619 122.369 120.570 0.301 0.000 2.412 294 I HA 0.717 4.887 4.170 -0.000 0.000 0.296 294 I C -0.278 175.999 176.117 0.265 0.000 0.987 294 I CA -0.205 61.251 61.300 0.260 0.000 1.180 294 I CB 1.180 39.271 38.000 0.151 0.000 1.340 294 I HN 0.652 nan 8.210 nan 0.000 0.455 295 G N 7.820 116.785 108.800 0.275 0.000 2.574 295 G HA2 0.544 4.504 3.960 -0.000 0.000 0.306 295 G HA3 0.544 4.504 3.960 -0.000 0.000 0.306 295 G C -0.906 174.165 174.900 0.285 0.000 1.334 295 G CA -0.676 44.567 45.100 0.239 0.000 0.954 295 G HN 0.509 nan 8.290 nan 0.000 0.500 296 M N 1.756 121.500 119.600 0.240 0.000 2.209 296 M HA 0.368 4.848 4.480 -0.000 0.000 0.355 296 M C -0.398 176.038 176.300 0.226 0.000 1.171 296 M CA -0.340 55.113 55.300 0.255 0.000 1.069 296 M CB 1.888 34.593 32.600 0.175 0.000 1.622 296 M HN 0.383 nan 8.290 nan 0.000 0.459 297 Q N 2.299 122.247 119.800 0.247 0.000 2.325 297 Q HA 0.593 4.933 4.340 -0.000 0.000 0.270 297 Q C -1.364 174.757 176.000 0.201 0.000 1.020 297 Q CA -0.475 55.461 55.803 0.222 0.000 0.785 297 Q CB 2.638 31.521 28.738 0.243 0.000 1.259 297 Q HN 0.500 nan 8.270 nan 0.000 0.452 298 V N 2.096 122.125 119.914 0.190 0.000 2.407 298 V HA 0.271 4.391 4.120 -0.000 0.000 0.291 298 V C -0.343 175.885 176.094 0.223 0.000 1.018 298 V CA -0.867 61.538 62.300 0.175 0.000 0.842 298 V CB 1.595 33.497 31.823 0.132 0.000 0.996 298 V HN 0.736 nan 8.190 nan 0.000 0.426 299 E N 4.148 124.487 120.200 0.233 0.000 2.299 299 E HA 0.450 4.799 4.350 -0.000 0.000 0.272 299 E C -0.486 176.316 176.600 0.336 0.000 1.043 299 E CA -0.225 56.360 56.400 0.307 0.000 0.895 299 E CB 1.157 30.954 29.700 0.162 0.000 1.011 299 E HN 0.683 nan 8.360 nan 0.000 0.432 300 V N 1.097 121.216 119.914 0.343 0.000 3.160 300 V HA 0.637 4.756 4.120 -0.000 0.000 0.310 300 V C -0.018 176.266 176.094 0.316 0.000 1.181 300 V CA -0.644 61.834 62.300 0.296 0.000 1.047 300 V CB 1.415 33.327 31.823 0.148 0.000 1.068 300 V HN 0.742 nan 8.190 nan 0.000 0.441 301 S N 0.238 116.085 115.700 0.245 0.000 2.661 301 S HA 0.347 4.816 4.470 -0.000 0.000 0.265 301 S C 0.915 175.458 174.600 -0.095 0.000 1.225 301 S CA 0.203 58.502 58.200 0.165 0.000 0.986 301 S CB 0.794 64.089 63.200 0.158 0.000 1.008 301 S HN 1.004 nan 8.310 nan 0.000 0.565 302 K N -0.287 119.945 120.400 -0.280 0.000 2.097 302 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 302 K C 0.004 175.997 176.600 -1.011 0.000 1.049 302 K CA 1.200 56.890 56.287 -0.996 0.000 0.933 302 K CB -0.040 32.063 32.500 -0.662 0.000 0.717 302 K HN 0.625 nan 8.250 nan 0.000 0.442 303 H N -1.459 117.420 119.070 -0.317 0.000 2.821 303 H HA 0.416 4.972 4.556 -0.001 0.000 0.373 303 H C -0.634 174.603 175.328 -0.152 0.000 1.165 303 H CA -0.282 55.622 56.048 -0.240 0.000 1.154 303 H CB 2.386 32.039 29.762 -0.181 0.000 1.765 303 H HN 0.070 nan 8.280 nan 0.000 0.549 304 T N 0.000 114.571 114.554 0.028 0.000 3.816 304 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 304 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 304 T CB 0.000 68.847 68.868 -0.036 0.000 0.612 304 T HN 0.000 nan 8.240 nan 0.000 0.658