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 1gn1_1_B DATA FIRST_RESID 211 DATA SEQUENCE DSCVLRGVMI NKDVTHPRMR RYIKNPRIVL LDSSLEYKXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX EEEYIHQLCE DIIQLKPDVV ITEKGISDLA QHYLMRANVT DATA SEQUENCE AIRRVRKTDN NRIARACGAR IVSRPEELRE DDVGTGAGLL EIKKIGDEYF DATA SEQUENCE TFITDcKDPK AcTILLRG 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 211 D HA 0.000 nan 4.640 nan 0.000 0.175 211 D C 0.000 176.298 176.300 -0.003 0.000 2.045 211 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 211 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 212 S N -1.139 114.560 115.700 -0.002 0.000 2.723 212 S HA -0.285 4.187 4.470 0.003 0.000 0.261 212 S C 0.987 175.584 174.600 -0.005 0.000 1.294 212 S CA 1.653 59.852 58.200 -0.003 0.000 1.467 212 S CB -1.731 61.468 63.200 -0.003 0.000 1.849 212 S HN 0.499 nan 8.310 nan 0.000 0.672 213 C N 2.243 121.540 119.300 -0.006 0.000 2.778 213 C HA 0.521 4.983 4.460 0.003 0.000 0.294 213 C C 0.584 175.568 174.990 -0.009 0.000 1.331 213 C CA 0.039 59.051 59.018 -0.009 0.000 1.741 213 C CB -1.003 26.731 27.740 -0.011 0.000 2.106 213 C HN 0.598 nan 8.230 nan 0.000 0.603 214 V N 0.726 120.638 119.914 -0.005 0.000 2.406 214 V HA 0.511 4.633 4.120 0.003 0.000 0.272 214 V C -0.385 175.710 176.094 0.002 0.000 1.043 214 V CA -0.551 61.748 62.300 -0.001 0.000 0.915 214 V CB 0.853 32.678 31.823 0.003 0.000 0.988 214 V HN 0.203 nan 8.190 nan 0.000 0.466 215 L N 5.954 127.179 121.223 0.004 0.000 2.290 215 L HA 0.589 4.931 4.340 0.003 0.000 0.284 215 L C 0.265 177.154 176.870 0.031 0.000 1.078 215 L CA 0.240 55.086 54.840 0.011 0.000 0.815 215 L CB 0.705 42.765 42.059 0.002 0.000 1.162 215 L HN 0.768 nan 8.230 nan 0.000 0.435 216 R N 3.283 123.803 120.500 0.032 0.000 2.778 216 R HA 0.886 5.228 4.340 0.003 0.000 0.277 216 R C -0.238 176.094 176.300 0.053 0.000 0.977 216 R CA -0.252 55.871 56.100 0.038 0.000 0.950 216 R CB 1.880 32.194 30.300 0.024 0.000 1.165 216 R HN 0.950 nan 8.270 nan 0.000 0.474 217 G N 0.162 108.995 108.800 0.055 0.000 2.347 217 G HA2 0.098 4.059 3.960 0.003 0.000 0.224 217 G HA3 0.098 4.059 3.960 0.003 0.000 0.224 217 G C -1.812 173.120 174.900 0.054 0.000 1.318 217 G CA -0.698 44.438 45.100 0.061 0.000 1.016 217 G HN 0.431 nan 8.290 nan 0.000 0.469 218 V N 0.945 120.892 119.914 0.056 0.000 2.789 218 V HA 0.794 4.916 4.120 0.003 0.000 0.311 218 V C -0.255 175.821 176.094 -0.030 0.000 1.073 218 V CA -0.429 61.880 62.300 0.016 0.000 0.921 218 V CB 1.870 33.695 31.823 0.003 0.000 1.009 218 V HN 0.942 nan 8.190 nan 0.000 0.426 219 M N 6.856 126.397 119.600 -0.097 0.000 2.142 219 M HA 0.696 5.178 4.480 0.003 0.000 0.299 219 M C -1.520 174.694 176.300 -0.143 0.000 0.960 219 M CA -0.549 54.577 55.300 -0.289 0.000 0.920 219 M CB 1.339 33.696 32.600 -0.406 0.000 1.541 219 M HN 0.797 nan 8.290 nan 0.000 0.429 220 I N 1.576 122.079 120.570 -0.111 0.000 2.569 220 I HA 0.527 4.699 4.170 0.003 0.000 0.296 220 I C -0.517 175.613 176.117 0.021 0.000 1.028 220 I CA -0.884 60.409 61.300 -0.012 0.000 1.082 220 I CB 1.891 39.869 38.000 -0.036 0.000 1.264 220 I HN 0.654 nan 8.210 nan 0.000 0.429 221 N N 5.560 124.270 118.700 0.018 0.000 2.892 221 N HA 0.180 4.922 4.740 0.003 0.000 0.300 221 N C -1.077 174.256 175.510 -0.295 0.000 1.211 221 N CA 0.349 53.205 53.050 -0.323 0.000 1.158 221 N CB -0.134 38.286 38.487 -0.112 0.000 1.455 221 N HN 0.521 nan 8.380 nan 0.000 0.524 222 K N 0.736 120.978 120.400 -0.262 0.000 2.533 222 K HA 0.339 4.660 4.320 0.003 0.000 0.272 222 K C -1.398 175.125 176.600 -0.128 0.000 0.985 222 K CA -0.676 55.514 56.287 -0.162 0.000 0.876 222 K CB 1.905 34.347 32.500 -0.097 0.000 1.452 222 K HN 0.335 nan 8.250 nan 0.000 0.439 223 D N -0.194 120.130 120.400 -0.127 0.000 2.552 223 D HA 0.360 5.002 4.640 0.003 0.000 0.239 223 D C -0.660 175.554 176.300 -0.144 0.000 1.139 223 D CA -0.579 53.321 54.000 -0.167 0.000 0.914 223 D CB 1.673 42.251 40.800 -0.369 0.000 1.461 223 D HN 0.249 nan 8.370 nan 0.000 0.462 224 V N -0.016 119.813 119.914 -0.143 0.000 3.178 224 V HA 0.217 4.339 4.120 0.003 0.000 0.306 224 V C 1.548 177.591 176.094 -0.085 0.000 1.107 224 V CA 0.732 62.981 62.300 -0.086 0.000 1.195 224 V CB 0.160 31.947 31.823 -0.060 0.000 0.993 224 V HN 0.801 nan 8.190 nan 0.000 0.493 225 T N -1.511 113.022 114.554 -0.036 0.000 2.896 225 T HA -0.063 4.289 4.350 0.003 0.000 0.263 225 T C 0.800 175.501 174.700 0.002 0.000 1.050 225 T CA 1.324 63.411 62.100 -0.023 0.000 1.140 225 T CB -0.366 68.504 68.868 0.004 0.000 0.877 225 T HN 0.947 nan 8.240 nan 0.000 0.457 226 H N 1.583 120.609 119.070 -0.074 0.000 2.589 226 H HA 0.373 4.931 4.556 0.004 0.000 0.335 226 H C -2.461 172.821 175.328 -0.077 0.000 1.019 226 H CA -2.558 53.449 56.048 -0.068 0.000 1.213 226 H CB 2.374 32.098 29.762 -0.064 0.000 1.472 226 H HN -0.120 nan 8.280 nan 0.000 0.508 227 P HA -0.118 nan 4.420 nan 0.000 0.220 227 P C 1.401 178.795 177.300 0.156 0.000 1.144 227 P CA 0.865 64.016 63.100 0.086 0.000 0.800 227 P CB 0.396 32.099 31.700 0.006 0.000 0.772 228 R N -1.460 119.235 120.500 0.326 0.000 2.193 228 R HA 0.145 4.487 4.340 0.003 0.000 0.213 228 R C 1.083 177.354 176.300 -0.047 0.000 1.055 228 R CA 0.424 56.553 56.100 0.048 0.000 0.995 228 R CB -0.645 29.555 30.300 -0.166 0.000 0.893 228 R HN 0.362 nan 8.270 nan 0.000 0.459 229 M N 1.247 120.823 119.600 -0.041 0.000 2.248 229 M HA 0.082 4.563 4.480 0.003 0.000 0.337 229 M C 0.386 176.683 176.300 -0.004 0.000 1.121 229 M CA 0.432 55.703 55.300 -0.049 0.000 1.155 229 M CB 0.470 33.049 32.600 -0.035 0.000 1.514 229 M HN -0.218 nan 8.290 nan 0.000 0.452 230 R N 1.718 122.219 120.500 0.001 0.000 2.522 230 R HA 0.028 4.370 4.340 0.003 0.000 0.284 230 R C 0.615 176.951 176.300 0.061 0.000 1.032 230 R CA 0.313 56.437 56.100 0.040 0.000 1.049 230 R CB 0.446 30.773 30.300 0.045 0.000 0.956 230 R HN 0.645 nan 8.270 nan 0.000 0.422 231 R N 1.545 122.108 120.500 0.106 0.000 2.334 231 R HA 0.043 4.385 4.340 0.003 0.000 0.212 231 R C -0.384 176.026 176.300 0.183 0.000 0.897 231 R CA 0.223 56.402 56.100 0.132 0.000 1.056 231 R CB 0.496 30.895 30.300 0.165 0.000 1.046 231 R HN 0.480 nan 8.270 nan 0.000 0.513 232 Y N 0.721 121.051 120.300 0.050 0.000 2.346 232 Y HA 0.485 5.037 4.550 0.003 0.000 0.332 232 Y C -1.211 174.708 175.900 0.032 0.000 0.985 232 Y CA -1.037 57.091 58.100 0.047 0.000 1.112 232 Y CB 1.061 39.545 38.460 0.041 0.000 1.170 232 Y HN -0.173 nan 8.280 nan 0.000 0.447 233 I N 6.548 127.001 120.570 -0.195 0.000 2.586 233 I HA 0.306 4.478 4.170 0.003 0.000 0.288 233 I C -1.148 174.866 176.117 -0.171 0.000 1.147 233 I CA -0.955 60.300 61.300 -0.075 0.000 1.047 233 I CB 2.185 40.163 38.000 -0.035 0.000 1.244 233 I HN 0.464 nan 8.210 nan 0.000 0.429 234 K N 5.989 126.357 120.400 -0.053 0.000 2.183 234 K HA 0.405 4.727 4.320 0.003 0.000 0.274 234 K C -0.068 176.520 176.600 -0.021 0.000 1.009 234 K CA -0.121 56.138 56.287 -0.047 0.000 0.888 234 K CB 0.565 33.095 32.500 0.051 0.000 1.078 234 K HN 0.708 nan 8.250 nan 0.000 0.459 235 N N 2.598 121.281 118.700 -0.030 0.000 2.771 235 N HA -0.120 4.621 4.740 0.003 0.000 0.249 235 N C -2.694 172.806 175.510 -0.016 0.000 1.069 235 N CA -0.413 52.628 53.050 -0.015 0.000 0.688 235 N CB -0.814 37.671 38.487 -0.002 0.000 0.928 235 N HN 0.482 nan 8.380 nan 0.000 0.551 236 P HA 0.007 nan 4.420 nan 0.000 0.268 236 P C -0.430 176.861 177.300 -0.015 0.000 1.204 236 P CA 0.423 63.510 63.100 -0.022 0.000 0.768 236 P CB 0.573 32.255 31.700 -0.030 0.000 0.842 237 R N 3.536 124.028 120.500 -0.012 0.000 2.233 237 R HA 0.416 4.758 4.340 0.003 0.000 0.334 237 R C -0.073 176.220 176.300 -0.012 0.000 1.037 237 R CA -0.509 55.584 56.100 -0.010 0.000 0.920 237 R CB 0.357 30.652 30.300 -0.009 0.000 1.137 237 R HN 0.508 nan 8.270 nan 0.000 0.492 238 I N 2.811 123.374 120.570 -0.011 0.000 2.385 238 I HA 0.265 4.437 4.170 0.003 0.000 0.294 238 I C -0.034 176.077 176.117 -0.011 0.000 0.988 238 I CA -0.920 60.373 61.300 -0.011 0.000 1.265 238 I CB 1.867 39.861 38.000 -0.010 0.000 1.388 238 I HN 0.147 nan 8.210 nan 0.000 0.480 239 V N 7.066 126.973 119.914 -0.012 0.000 2.443 239 V HA 0.324 4.445 4.120 0.003 0.000 0.293 239 V C -0.407 175.680 176.094 -0.011 0.000 1.021 239 V CA -0.611 61.682 62.300 -0.012 0.000 0.848 239 V CB 1.699 33.513 31.823 -0.015 0.000 0.998 239 V HN 0.338 nan 8.190 nan 0.000 0.424 240 L N 6.346 127.563 121.223 -0.009 0.000 2.307 240 L HA 0.642 4.983 4.340 0.003 0.000 0.282 240 L C -0.138 176.728 176.870 -0.007 0.000 1.051 240 L CA 0.010 54.846 54.840 -0.008 0.000 0.804 240 L CB 1.253 43.308 42.059 -0.006 0.000 1.197 240 L HN 0.444 nan 8.230 nan 0.000 0.431 241 L N 2.448 123.667 121.223 -0.007 0.000 2.350 241 L HA 0.534 4.876 4.340 0.003 0.000 0.260 241 L C 0.033 176.902 176.870 -0.002 0.000 1.015 241 L CA -0.566 54.271 54.840 -0.005 0.000 0.821 241 L CB 2.582 44.637 42.059 -0.007 0.000 1.370 241 L HN 0.643 nan 8.230 nan 0.000 0.416 242 D N -1.160 119.241 120.400 0.002 0.000 2.520 242 D HA 0.036 4.678 4.640 0.003 0.000 0.223 242 D C 0.286 176.591 176.300 0.008 0.000 1.186 242 D CA 0.057 54.059 54.000 0.004 0.000 0.821 242 D CB 0.683 41.485 40.800 0.004 0.000 1.072 242 D HN 0.410 nan 8.370 nan 0.000 0.518 243 S N -0.433 115.274 115.700 0.011 0.000 2.722 243 S HA 0.543 5.015 4.470 0.003 0.000 0.292 243 S C 0.012 174.623 174.600 0.019 0.000 1.135 243 S CA -0.585 57.627 58.200 0.020 0.000 1.003 243 S CB 2.052 65.267 63.200 0.026 0.000 1.067 243 S HN 0.023 nan 8.310 nan 0.000 0.546 244 S N -0.437 115.283 115.700 0.033 0.000 2.585 244 S HA 0.549 5.021 4.470 0.003 0.000 0.277 244 S C -0.504 174.111 174.600 0.024 0.000 1.241 244 S CA -0.716 57.505 58.200 0.035 0.000 1.041 244 S CB 0.158 63.391 63.200 0.055 0.000 0.987 244 S HN 0.597 nan 8.310 nan 0.000 0.512 245 L N 3.968 125.196 121.223 0.010 0.000 3.030 245 L HA 0.462 4.804 4.340 0.003 0.000 0.252 245 L C 0.499 177.374 176.870 0.009 0.000 1.316 245 L CA 0.282 55.106 54.840 -0.028 0.000 0.975 245 L CB -0.083 41.958 42.059 -0.031 0.000 1.357 245 L HN 0.727 nan 8.230 nan 0.000 0.534 246 E N -1.460 118.783 120.200 0.072 0.000 4.236 246 E HA 0.286 4.637 4.350 0.003 0.000 0.249 246 E C -0.416 176.384 176.600 0.333 0.000 0.928 246 E CA -0.403 56.086 56.400 0.148 0.000 1.368 246 E CB 0.909 30.689 29.700 0.133 0.000 1.964 246 E HN 0.075 nan 8.360 nan 0.000 0.435 247 Y N -0.310 120.095 120.300 0.176 0.000 3.032 247 Y HA 0.167 4.718 4.550 0.001 0.000 0.232 247 Y C 0.624 176.606 175.900 0.136 0.000 1.099 247 Y CA 1.173 59.422 58.100 0.248 0.000 1.328 247 Y CB -0.432 38.141 38.460 0.189 0.000 1.432 247 Y HN 0.273 nan 8.280 nan 0.000 0.433 272 E N 0.790 120.901 120.200 -0.149 0.000 2.495 272 E HA 0.099 4.451 4.350 0.003 0.000 0.204 272 E C 1.270 177.893 176.600 0.039 0.000 1.163 272 E CA 1.284 57.676 56.400 -0.013 0.000 0.922 272 E CB -0.393 29.306 29.700 -0.002 0.000 0.918 272 E HN 0.379 nan 8.360 nan 0.000 0.537 273 E N -2.630 117.592 120.200 0.038 0.000 2.633 273 E HA 0.060 4.412 4.350 0.003 0.000 0.214 273 E C 1.223 177.902 176.600 0.131 0.000 0.898 273 E CA -0.005 56.428 56.400 0.055 0.000 1.422 273 E CB -0.298 29.415 29.700 0.021 0.000 1.398 273 E HN 0.538 nan 8.360 nan 0.000 0.752 274 Y N 2.021 122.335 120.300 0.024 0.000 2.184 274 Y HA -0.070 4.480 4.550 0.001 0.000 0.290 274 Y C 1.827 177.762 175.900 0.058 0.000 1.129 274 Y CA 1.223 59.375 58.100 0.085 0.000 1.144 274 Y CB -0.194 38.401 38.460 0.226 0.000 0.995 274 Y HN -0.124 nan 8.280 nan 0.000 0.513 275 I N -0.071 120.446 120.570 -0.088 0.000 2.202 275 I HA -0.293 3.879 4.170 0.003 0.000 0.242 275 I C 2.418 178.419 176.117 -0.193 0.000 1.091 275 I CA 1.996 63.192 61.300 -0.173 0.000 1.368 275 I CB -1.592 36.405 38.000 -0.004 0.000 1.058 275 I HN 0.309 nan 8.210 nan 0.000 0.410 276 H N 1.343 120.230 119.070 -0.304 0.000 2.289 276 H HA -0.251 4.306 4.556 0.002 0.000 0.296 276 H C 2.418 177.538 175.328 -0.347 0.000 1.091 276 H CA 3.377 59.076 56.048 -0.582 0.000 1.274 276 H CB -0.135 29.353 29.762 -0.457 0.000 1.364 276 H HN 0.380 nan 8.280 nan 0.000 0.490 277 Q N 1.082 120.866 119.800 -0.027 0.000 2.014 277 Q HA -0.148 4.194 4.340 0.003 0.000 0.207 277 Q C 2.668 178.599 176.000 -0.116 0.000 0.993 277 Q CA 1.794 57.582 55.803 -0.025 0.000 0.850 277 Q CB -1.219 27.552 28.738 0.054 0.000 0.916 277 Q HN 0.647 nan 8.270 nan 0.000 0.417 278 L N -0.074 121.044 121.223 -0.174 0.000 1.997 278 L HA -0.304 4.038 4.340 0.003 0.000 0.216 278 L C 2.863 179.630 176.870 -0.171 0.000 1.074 278 L CA 1.999 56.718 54.840 -0.203 0.000 0.763 278 L CB -0.663 41.188 42.059 -0.346 0.000 0.890 278 L HN 0.685 nan 8.230 nan 0.000 0.434 279 C N -0.794 118.375 119.300 -0.219 0.000 2.429 279 C HA -0.119 4.343 4.460 0.003 0.000 0.277 279 C C 2.659 177.527 174.990 -0.203 0.000 1.262 279 C CA 0.263 59.160 59.018 -0.201 0.000 1.733 279 C CB -0.758 26.839 27.740 -0.239 0.000 2.010 279 C HN 0.488 nan 8.230 nan 0.000 0.483 280 E N 1.075 121.116 120.200 -0.265 0.000 2.160 280 E HA -0.172 4.180 4.350 0.003 0.000 0.195 280 E C 1.615 178.154 176.600 -0.102 0.000 0.991 280 E CA 1.246 57.531 56.400 -0.192 0.000 0.810 280 E CB -0.440 29.162 29.700 -0.164 0.000 0.742 280 E HN 0.656 nan 8.360 nan 0.000 0.466 281 D N 0.337 120.684 120.400 -0.087 0.000 2.144 281 D HA -0.091 4.551 4.640 0.003 0.000 0.200 281 D C 2.157 178.427 176.300 -0.050 0.000 0.978 281 D CA 0.614 54.582 54.000 -0.053 0.000 0.833 281 D CB -0.132 40.644 40.800 -0.041 0.000 0.961 281 D HN 0.255 nan 8.370 nan 0.000 0.470 282 I N 0.900 121.432 120.570 -0.063 0.000 2.163 282 I HA -0.196 3.976 4.170 0.003 0.000 0.240 282 I C 2.510 178.599 176.117 -0.046 0.000 1.081 282 I CA 0.753 62.023 61.300 -0.050 0.000 1.353 282 I CB -0.260 37.707 38.000 -0.054 0.000 1.054 282 I HN -0.087 nan 8.210 nan 0.000 0.407 283 I N 0.289 120.824 120.570 -0.058 0.000 2.208 283 I HA -0.308 3.864 4.170 0.003 0.000 0.245 283 I C 2.708 178.802 176.117 -0.038 0.000 1.097 283 I CA 1.096 62.367 61.300 -0.050 0.000 1.363 283 I CB -0.594 37.368 38.000 -0.064 0.000 1.051 283 I HN 0.370 nan 8.210 nan 0.000 0.413 284 Q N 0.998 120.775 119.800 -0.039 0.000 2.156 284 Q HA -0.230 4.112 4.340 0.003 0.000 0.211 284 Q C 2.160 178.149 176.000 -0.020 0.000 0.995 284 Q CA 1.827 57.614 55.803 -0.027 0.000 0.877 284 Q CB -0.463 28.260 28.738 -0.024 0.000 0.920 284 Q HN 0.543 nan 8.270 nan 0.000 0.416 285 L N 1.356 122.567 121.223 -0.020 0.000 2.650 285 L HA -0.056 4.286 4.340 0.003 0.000 0.235 285 L C 0.281 177.142 176.870 -0.015 0.000 1.149 285 L CA 0.334 55.165 54.840 -0.015 0.000 0.887 285 L CB -0.296 41.754 42.059 -0.015 0.000 1.021 285 L HN 0.315 nan 8.230 nan 0.000 0.441 286 K N -0.935 119.454 120.400 -0.017 0.000 3.689 286 K HA -0.167 4.155 4.320 0.003 0.000 0.276 286 K C -2.590 174.002 176.600 -0.014 0.000 0.932 286 K CA 0.031 56.309 56.287 -0.015 0.000 0.758 286 K CB -2.030 30.464 32.500 -0.011 0.000 1.500 286 K HN 0.211 nan 8.250 nan 0.000 0.448 287 P HA 0.244 nan 4.420 nan 0.000 0.283 287 P C -0.368 176.922 177.300 -0.017 0.000 1.271 287 P CA -0.416 62.674 63.100 -0.016 0.000 0.841 287 P CB 1.219 32.908 31.700 -0.018 0.000 1.122 288 D N -0.427 119.964 120.400 -0.015 0.000 2.338 288 D HA 0.086 4.728 4.640 0.003 0.000 0.224 288 D C 0.351 176.641 176.300 -0.017 0.000 0.967 288 D CA 1.072 55.063 54.000 -0.014 0.000 0.896 288 D CB 0.507 41.300 40.800 -0.011 0.000 1.028 288 D HN 0.099 nan 8.370 nan 0.000 0.493 289 V N 1.174 121.078 119.914 -0.017 0.000 2.735 289 V HA 0.421 4.543 4.120 0.003 0.000 0.310 289 V C -0.268 175.816 176.094 -0.017 0.000 1.061 289 V CA -0.798 61.492 62.300 -0.017 0.000 0.913 289 V CB 2.966 34.780 31.823 -0.015 0.000 1.005 289 V HN -0.246 nan 8.190 nan 0.000 0.428 290 V N 5.324 125.227 119.914 -0.018 0.000 2.482 290 V HA 0.538 4.660 4.120 0.003 0.000 0.295 290 V C -0.529 175.555 176.094 -0.017 0.000 1.026 290 V CA -0.245 62.044 62.300 -0.018 0.000 0.856 290 V CB 1.643 33.453 31.823 -0.021 0.000 1.001 290 V HN 0.680 nan 8.190 nan 0.000 0.424 291 I N 3.664 124.225 120.570 -0.015 0.000 2.474 291 I HA 0.666 4.838 4.170 0.003 0.000 0.294 291 I C -0.033 176.076 176.117 -0.012 0.000 1.005 291 I CA -0.298 60.993 61.300 -0.015 0.000 1.113 291 I CB 2.325 40.317 38.000 -0.014 0.000 1.289 291 I HN 0.595 nan 8.210 nan 0.000 0.436 292 T N 2.590 117.137 114.554 -0.012 0.000 2.896 292 T HA 0.297 4.649 4.350 0.003 0.000 0.297 292 T C 0.459 175.155 174.700 -0.007 0.000 1.108 292 T CA -0.412 61.683 62.100 -0.008 0.000 1.004 292 T CB 1.793 70.657 68.868 -0.006 0.000 1.159 292 T HN 0.709 nan 8.240 nan 0.000 0.499 293 E N 0.795 120.993 120.200 -0.004 0.000 2.216 293 E HA 0.066 4.418 4.350 0.003 0.000 0.192 293 E C 0.849 177.449 176.600 -0.001 0.000 0.988 293 E CA 0.491 56.890 56.400 -0.003 0.000 0.834 293 E CB 0.289 29.988 29.700 -0.001 0.000 0.772 293 E HN 0.298 nan 8.360 nan 0.000 0.479 294 K N 0.262 120.664 120.400 0.003 0.000 2.762 294 K HA 0.337 4.659 4.320 0.003 0.000 0.292 294 K C 0.590 177.194 176.600 0.007 0.000 1.008 294 K CA -0.312 55.980 56.287 0.008 0.000 1.142 294 K CB -0.099 32.411 32.500 0.015 0.000 1.490 294 K HN 0.015 nan 8.250 nan 0.000 0.581 295 G N 0.045 108.854 108.800 0.014 0.000 2.511 295 G HA2 0.627 4.589 3.960 0.003 0.000 0.316 295 G HA3 0.627 4.589 3.960 0.003 0.000 0.316 295 G C -0.647 174.264 174.900 0.017 0.000 1.210 295 G CA -0.654 44.455 45.100 0.014 0.000 0.969 295 G HN 0.331 nan 8.290 nan 0.000 0.492 296 I N 1.094 121.674 120.570 0.016 0.000 2.468 296 I HA 0.205 4.377 4.170 0.003 0.000 0.285 296 I C 0.537 176.672 176.117 0.031 0.000 1.039 296 I CA -0.687 60.624 61.300 0.019 0.000 1.074 296 I CB 2.079 40.086 38.000 0.012 0.000 1.228 296 I HN 0.601 nan 8.210 nan 0.000 0.436 297 S N 2.917 118.642 115.700 0.042 0.000 2.576 297 S HA 0.067 4.539 4.470 0.003 0.000 0.272 297 S C 0.697 175.328 174.600 0.051 0.000 1.352 297 S CA -0.333 57.897 58.200 0.051 0.000 1.021 297 S CB 1.062 64.300 63.200 0.064 0.000 0.887 297 S HN 0.571 nan 8.310 nan 0.000 0.542 298 D N 0.343 120.769 120.400 0.044 0.000 2.144 298 D HA -0.078 4.564 4.640 0.003 0.000 0.199 298 D C 1.722 178.061 176.300 0.065 0.000 0.984 298 D CA 0.869 54.898 54.000 0.048 0.000 0.834 298 D CB -0.361 40.453 40.800 0.024 0.000 0.955 298 D HN 0.483 nan 8.370 nan 0.000 0.465 299 L N 0.965 122.220 121.223 0.053 0.000 2.017 299 L HA -0.087 4.255 4.340 0.003 0.000 0.208 299 L C 2.163 179.126 176.870 0.155 0.000 1.073 299 L CA 1.809 56.681 54.840 0.053 0.000 0.745 299 L CB -0.794 41.325 42.059 0.099 0.000 0.894 299 L HN -0.036 nan 8.230 nan 0.000 0.432 300 A N -1.191 121.733 122.820 0.173 0.000 1.883 300 A HA -0.286 4.036 4.320 0.003 0.000 0.217 300 A C 2.209 179.874 177.584 0.135 0.000 1.186 300 A CA 1.910 54.056 52.037 0.182 0.000 0.624 300 A CB -0.688 18.356 19.000 0.073 0.000 0.822 300 A HN 0.639 nan 8.150 nan 0.000 0.444 301 Q N -1.476 118.380 119.800 0.093 0.000 2.062 301 Q HA -0.264 4.077 4.340 0.003 0.000 0.209 301 Q C 2.231 178.254 176.000 0.039 0.000 0.996 301 Q CA 1.837 57.682 55.803 0.071 0.000 0.859 301 Q CB -0.387 28.412 28.738 0.101 0.000 0.920 301 Q HN 0.852 nan 8.270 nan 0.000 0.415 302 H N -0.591 118.467 119.070 -0.020 0.000 2.319 302 H HA -0.175 4.382 4.556 0.002 0.000 0.299 302 H C 1.819 177.064 175.328 -0.138 0.000 1.092 302 H CA 1.844 57.826 56.048 -0.111 0.000 1.302 302 H CB -0.056 29.589 29.762 -0.195 0.000 1.373 302 H HN 0.313 nan 8.280 nan 0.000 0.497 303 Y N 0.696 121.035 120.300 0.064 0.000 2.145 303 Y HA -0.190 4.361 4.550 0.002 0.000 0.286 303 Y C 3.032 178.878 175.900 -0.090 0.000 1.145 303 Y CA 1.098 59.189 58.100 -0.014 0.000 1.148 303 Y CB -0.628 37.794 38.460 -0.062 0.000 0.981 303 Y HN 0.107 nan 8.280 nan 0.000 0.507 304 L N -1.074 120.193 121.223 0.073 0.000 2.046 304 L HA -0.261 4.080 4.340 0.003 0.000 0.208 304 L C 2.602 179.430 176.870 -0.070 0.000 1.077 304 L CA 1.207 56.043 54.840 -0.007 0.000 0.747 304 L CB -0.554 41.498 42.059 -0.011 0.000 0.896 304 L HN 0.295 nan 8.230 nan 0.000 0.432 305 M N 0.017 119.532 119.600 -0.140 0.000 2.159 305 M HA -0.217 4.265 4.480 0.003 0.000 0.263 305 M C 2.333 178.492 176.300 -0.236 0.000 1.063 305 M CA 1.731 56.886 55.300 -0.241 0.000 1.110 305 M CB -0.681 31.662 32.600 -0.429 0.000 1.374 305 M HN 0.164 nan 8.290 nan 0.000 0.411 306 R N -0.343 120.020 120.500 -0.228 0.000 2.148 306 R HA -0.003 4.339 4.340 0.003 0.000 0.227 306 R C 1.448 177.703 176.300 -0.075 0.000 1.103 306 R CA 1.193 57.199 56.100 -0.157 0.000 0.983 306 R CB -0.104 30.138 30.300 -0.096 0.000 0.874 306 R HN 0.429 nan 8.270 nan 0.000 0.451 307 A N 0.735 123.522 122.820 -0.055 0.000 2.370 307 A HA 0.037 4.359 4.320 0.003 0.000 0.238 307 A C 0.266 177.824 177.584 -0.043 0.000 1.289 307 A CA -0.078 51.938 52.037 -0.035 0.000 0.885 307 A CB -0.163 18.821 19.000 -0.026 0.000 0.961 307 A HN 0.505 nan 8.150 nan 0.000 0.499 308 N N -0.882 117.780 118.700 -0.063 0.000 2.740 308 N HA -0.148 4.593 4.740 0.003 0.000 0.248 308 N C -0.888 174.595 175.510 -0.046 0.000 1.062 308 N CA 1.053 54.069 53.050 -0.057 0.000 0.704 308 N CB -1.699 36.766 38.487 -0.037 0.000 0.968 308 N HN 0.215 nan 8.380 nan 0.000 0.547 309 V N 1.049 120.931 119.914 -0.054 0.000 2.384 309 V HA 0.372 4.494 4.120 0.003 0.000 0.287 309 V C 0.731 176.799 176.094 -0.044 0.000 1.020 309 V CA -0.577 61.699 62.300 -0.041 0.000 0.850 309 V CB 1.777 33.578 31.823 -0.036 0.000 0.987 309 V HN 0.236 nan 8.190 nan 0.000 0.436 310 T N 4.728 119.263 114.554 -0.031 0.000 2.869 310 T HA 0.602 4.954 4.350 0.003 0.000 0.295 310 T C 0.154 174.840 174.700 -0.023 0.000 0.987 310 T CA -0.014 62.070 62.100 -0.027 0.000 1.109 310 T CB 1.143 70.002 68.868 -0.015 0.000 0.932 310 T HN 0.926 nan 8.240 nan 0.000 0.518 311 A N 3.873 126.681 122.820 -0.020 0.000 2.355 311 A HA 0.809 5.131 4.320 0.003 0.000 0.317 311 A C -0.678 176.894 177.584 -0.019 0.000 1.094 311 A CA -0.739 51.288 52.037 -0.017 0.000 0.764 311 A CB 0.771 19.765 19.000 -0.011 0.000 1.230 311 A HN 0.832 nan 8.150 nan 0.000 0.448 312 I N 2.197 122.754 120.570 -0.021 0.000 2.498 312 I HA 0.533 4.705 4.170 0.003 0.000 0.290 312 I C -0.033 176.070 176.117 -0.023 0.000 1.032 312 I CA -0.826 60.457 61.300 -0.028 0.000 1.073 312 I CB 2.268 40.250 38.000 -0.029 0.000 1.251 312 I HN 0.932 nan 8.210 nan 0.000 0.426 313 R N 4.304 124.788 120.500 -0.026 0.000 2.902 313 R HA 0.693 5.034 4.340 0.003 0.000 0.258 313 R C -0.190 176.097 176.300 -0.022 0.000 1.071 313 R CA -0.908 55.180 56.100 -0.019 0.000 1.024 313 R CB 0.539 30.831 30.300 -0.013 0.000 1.184 313 R HN 0.349 nan 8.270 nan 0.000 0.492 314 R N -0.745 119.746 120.500 -0.014 0.000 3.416 314 R HA -0.101 4.240 4.340 0.003 0.000 0.263 314 R C -0.924 175.366 176.300 -0.017 0.000 1.053 314 R CA 0.376 56.468 56.100 -0.014 0.000 0.705 314 R CB -2.507 27.784 30.300 -0.015 0.000 1.124 314 R HN 0.522 nan 8.270 nan 0.000 0.444 315 V N 1.762 121.666 119.914 -0.016 0.000 2.583 315 V HA 0.154 4.276 4.120 0.003 0.000 0.287 315 V C 1.553 177.640 176.094 -0.011 0.000 1.051 315 V CA -0.291 61.998 62.300 -0.018 0.000 1.010 315 V CB 1.104 32.916 31.823 -0.018 0.000 0.988 315 V HN 0.201 nan 8.190 nan 0.000 0.478 316 R N 3.148 123.642 120.500 -0.010 0.000 2.697 316 R HA 0.099 4.441 4.340 0.003 0.000 0.265 316 R C 1.602 177.900 176.300 -0.004 0.000 1.009 316 R CA 0.482 56.579 56.100 -0.005 0.000 1.099 316 R CB 0.093 30.392 30.300 -0.003 0.000 0.965 316 R HN 0.833 nan 8.270 nan 0.000 0.428 317 K N 1.685 122.084 120.400 -0.002 0.000 2.103 317 K HA -0.183 4.139 4.320 0.003 0.000 0.207 317 K C 2.074 178.673 176.600 -0.001 0.000 1.048 317 K CA 2.324 58.610 56.287 -0.001 0.000 0.930 317 K CB -1.296 31.204 32.500 -0.000 0.000 0.716 317 K HN 0.906 nan 8.250 nan 0.000 0.444 318 T N -0.561 113.992 114.554 -0.001 0.000 2.674 318 T HA -0.190 4.162 4.350 0.003 0.000 0.265 318 T C 1.655 176.355 174.700 -0.002 0.000 1.039 318 T CA 1.359 63.459 62.100 -0.000 0.000 1.150 318 T CB -0.400 68.469 68.868 0.001 0.000 0.864 318 T HN 0.474 nan 8.240 nan 0.000 0.427 319 D N 1.462 121.860 120.400 -0.003 0.000 2.123 319 D HA -0.099 4.543 4.640 0.003 0.000 0.196 319 D C 2.209 178.505 176.300 -0.006 0.000 0.992 319 D CA 1.119 55.116 54.000 -0.006 0.000 0.833 319 D CB -0.677 40.118 40.800 -0.009 0.000 0.954 319 D HN 0.347 nan 8.370 nan 0.000 0.455 320 N N 0.853 119.549 118.700 -0.006 0.000 2.149 320 N HA -0.128 4.613 4.740 0.003 0.000 0.188 320 N C 1.330 176.838 175.510 -0.004 0.000 1.019 320 N CA 1.059 54.106 53.050 -0.006 0.000 0.857 320 N CB -0.258 38.226 38.487 -0.005 0.000 0.997 320 N HN 0.258 nan 8.380 nan 0.000 0.426 321 N N -0.362 118.336 118.700 -0.003 0.000 2.062 321 N HA -0.039 4.703 4.740 0.003 0.000 0.191 321 N C 1.669 177.179 175.510 -0.001 0.000 1.042 321 N CA 0.764 53.813 53.050 -0.001 0.000 0.845 321 N CB 0.024 38.511 38.487 -0.000 0.000 1.024 321 N HN 0.203 nan 8.380 nan 0.000 0.424 322 R N 0.774 121.274 120.500 -0.001 0.000 2.119 322 R HA -0.158 4.184 4.340 0.003 0.000 0.246 322 R C 2.159 178.459 176.300 0.000 0.000 1.146 322 R CA 1.179 57.279 56.100 -0.000 0.000 0.962 322 R CB -0.610 29.689 30.300 -0.001 0.000 0.863 322 R HN 0.360 nan 8.270 nan 0.000 0.442 323 I N 0.544 121.113 120.570 -0.002 0.000 2.226 323 I HA -0.255 3.917 4.170 0.003 0.000 0.245 323 I C 2.695 178.811 176.117 -0.001 0.000 1.100 323 I CA 1.151 62.450 61.300 -0.002 0.000 1.374 323 I CB -0.473 37.524 38.000 -0.005 0.000 1.057 323 I HN 0.191 nan 8.210 nan 0.000 0.413 324 A N 0.917 123.736 122.820 -0.002 0.000 1.883 324 A HA -0.277 4.045 4.320 0.003 0.000 0.217 324 A C 2.440 180.024 177.584 0.000 0.000 1.186 324 A CA 2.073 54.109 52.037 -0.001 0.000 0.624 324 A CB -0.686 18.313 19.000 -0.001 0.000 0.822 324 A HN 0.357 nan 8.150 nan 0.000 0.444 325 R N -0.559 119.942 120.500 0.001 0.000 2.075 325 R HA -0.062 4.280 4.340 0.003 0.000 0.232 325 R C 2.319 178.621 176.300 0.003 0.000 1.126 325 R CA 1.451 57.552 56.100 0.002 0.000 0.963 325 R CB -0.426 29.876 30.300 0.003 0.000 0.858 325 R HN 0.440 nan 8.270 nan 0.000 0.435 326 A N 0.370 123.192 122.820 0.004 0.000 1.902 326 A HA -0.203 4.119 4.320 0.003 0.000 0.217 326 A C 2.378 179.965 177.584 0.005 0.000 1.181 326 A CA 1.591 53.632 52.037 0.006 0.000 0.623 326 A CB -0.769 18.236 19.000 0.009 0.000 0.818 326 A HN 0.755 nan 8.150 nan 0.000 0.443 327 C N -3.297 116.004 119.300 0.002 0.000 2.906 327 C HA 0.578 5.040 4.460 0.003 0.000 0.274 327 C C 1.713 176.703 174.990 -0.001 0.000 1.257 327 C CA 0.171 59.189 59.018 0.000 0.000 1.695 327 C CB -0.533 27.206 27.740 -0.002 0.000 1.958 327 C HN 1.750 nan 8.230 nan 0.000 0.619 328 G N 1.044 109.844 108.800 -0.000 0.000 2.147 328 G HA2 0.148 4.110 3.960 0.003 0.000 0.244 328 G HA3 0.148 4.110 3.960 0.003 0.000 0.244 328 G C 0.229 175.128 174.900 -0.001 0.000 1.005 328 G CA 0.416 45.516 45.100 -0.000 0.000 0.713 328 G HN 1.456 nan 8.290 nan 0.000 0.515 329 A N -0.831 121.988 122.820 -0.002 0.000 2.257 329 A HA 1.003 5.325 4.320 0.003 0.000 0.289 329 A C 0.610 178.193 177.584 -0.002 0.000 1.095 329 A CA 0.888 52.924 52.037 -0.003 0.000 0.836 329 A CB 0.640 19.637 19.000 -0.004 0.000 1.111 329 A HN 1.993 nan 8.150 nan 0.000 0.497 330 R N 1.012 121.511 120.500 -0.003 0.000 2.360 330 R HA 0.594 4.936 4.340 0.003 0.000 0.318 330 R C -0.464 175.834 176.300 -0.002 0.000 0.950 330 R CA -0.505 55.594 56.100 -0.002 0.000 0.837 330 R CB -0.122 30.177 30.300 -0.001 0.000 1.165 330 R HN 0.728 nan 8.270 nan 0.000 0.458 331 I N 2.651 123.220 120.570 -0.002 0.000 2.741 331 I HA 0.103 4.275 4.170 0.003 0.000 0.288 331 I C 0.080 176.197 176.117 -0.000 0.000 1.192 331 I CA 0.237 61.536 61.300 -0.002 0.000 1.426 331 I CB 0.730 38.730 38.000 -0.001 0.000 1.367 331 I HN 0.325 nan 8.210 nan 0.000 0.563 332 V N 5.594 125.508 119.914 -0.001 0.000 3.113 332 V HA 0.315 4.436 4.120 0.003 0.000 0.316 332 V C 0.412 176.508 176.094 0.003 0.000 1.125 332 V CA -0.265 62.036 62.300 0.001 0.000 1.026 332 V CB 2.123 33.945 31.823 -0.001 0.000 1.080 332 V HN 0.864 nan 8.190 nan 0.000 0.444 333 S N 0.382 116.086 115.700 0.007 0.000 2.559 333 S HA 0.266 4.738 4.470 0.003 0.000 0.212 333 S C 0.715 175.324 174.600 0.015 0.000 0.994 333 S CA 0.119 58.326 58.200 0.012 0.000 0.903 333 S CB 0.097 63.306 63.200 0.015 0.000 0.861 333 S HN 0.586 nan 8.310 nan 0.000 0.601 334 R N 1.788 122.299 120.500 0.018 0.000 2.221 334 R HA 0.253 4.594 4.340 0.003 0.000 0.327 334 R C -2.276 174.031 176.300 0.011 0.000 1.033 334 R CA -1.896 54.218 56.100 0.023 0.000 0.887 334 R CB 0.722 31.041 30.300 0.032 0.000 1.057 334 R HN 0.149 nan 8.270 nan 0.000 0.455 335 P HA -0.171 nan 4.420 nan 0.000 0.224 335 P C 0.007 177.303 177.300 -0.006 0.000 1.142 335 P CA 1.179 64.272 63.100 -0.012 0.000 0.778 335 P CB 0.395 32.076 31.700 -0.031 0.000 0.764 336 E N -0.803 119.400 120.200 0.005 0.000 2.276 336 E HA -0.045 4.307 4.350 0.003 0.000 0.193 336 E C 1.384 177.988 176.600 0.005 0.000 0.983 336 E CA 0.559 56.963 56.400 0.006 0.000 0.861 336 E CB -0.582 29.128 29.700 0.016 0.000 0.817 336 E HN 0.385 nan 8.360 nan 0.000 0.485 337 E N 0.552 120.756 120.200 0.006 0.000 2.511 337 E HA 0.023 4.375 4.350 0.003 0.000 0.196 337 E C -0.056 176.545 176.600 0.001 0.000 1.066 337 E CA -0.060 56.343 56.400 0.005 0.000 0.871 337 E CB 0.022 29.726 29.700 0.007 0.000 0.863 337 E HN 0.224 nan 8.360 nan 0.000 0.520 338 L N 2.038 123.260 121.223 -0.001 0.000 2.461 338 L HA 0.201 4.543 4.340 0.003 0.000 0.272 338 L C 0.490 177.357 176.870 -0.004 0.000 1.197 338 L CA 0.227 55.065 54.840 -0.004 0.000 0.836 338 L CB 0.355 42.409 42.059 -0.008 0.000 1.105 338 L HN 0.094 nan 8.230 nan 0.000 0.477 339 R N 0.101 120.599 120.500 -0.004 0.000 2.739 339 R HA 0.295 4.637 4.340 0.003 0.000 0.271 339 R C 0.098 176.396 176.300 -0.004 0.000 1.010 339 R CA -0.900 55.198 56.100 -0.003 0.000 0.897 339 R CB 1.031 31.330 30.300 -0.002 0.000 1.236 339 R HN 0.319 nan 8.270 nan 0.000 0.466 340 E N 0.845 121.043 120.200 -0.004 0.000 2.284 340 E HA -0.223 4.129 4.350 0.003 0.000 0.200 340 E C 0.380 176.978 176.600 -0.003 0.000 1.008 340 E CA 2.118 58.516 56.400 -0.004 0.000 0.829 340 E CB -0.043 29.655 29.700 -0.003 0.000 0.744 340 E HN 0.661 nan 8.360 nan 0.000 0.491 341 D N -0.121 120.277 120.400 -0.003 0.000 2.234 341 D HA -0.098 4.544 4.640 0.003 0.000 0.205 341 D C 0.775 177.074 176.300 -0.002 0.000 0.962 341 D CA 0.840 54.839 54.000 -0.002 0.000 0.855 341 D CB -0.004 40.795 40.800 -0.001 0.000 0.951 341 D HN 0.331 nan 8.370 nan 0.000 0.500 342 D N 0.789 121.187 120.400 -0.003 0.000 2.323 342 D HA -0.018 4.623 4.640 0.003 0.000 0.209 342 D C 0.669 176.967 176.300 -0.005 0.000 0.973 342 D CA 0.192 54.190 54.000 -0.003 0.000 0.874 342 D CB 0.793 41.590 40.800 -0.004 0.000 0.930 342 D HN 0.027 nan 8.370 nan 0.000 0.521 343 V N 1.917 121.828 119.914 -0.005 0.000 2.415 343 V HA 0.271 4.393 4.120 0.003 0.000 0.267 343 V C 1.152 177.243 176.094 -0.005 0.000 1.042 343 V CA -0.573 61.724 62.300 -0.006 0.000 1.000 343 V CB 0.701 32.520 31.823 -0.007 0.000 1.015 343 V HN -0.010 nan 8.190 nan 0.000 0.478 344 G N 3.301 112.097 108.800 -0.005 0.000 2.378 344 G HA2 0.417 4.379 3.960 0.003 0.000 0.255 344 G HA3 0.417 4.379 3.960 0.003 0.000 0.255 344 G C 0.707 175.604 174.900 -0.005 0.000 1.270 344 G CA 0.402 45.499 45.100 -0.004 0.000 0.876 344 G HN 0.891 nan 8.290 nan 0.000 0.521 345 T N -1.103 113.449 114.554 -0.004 0.000 3.209 345 T HA 0.217 4.569 4.350 0.003 0.000 0.295 345 T C 1.730 176.428 174.700 -0.003 0.000 0.977 345 T CA 0.672 62.769 62.100 -0.004 0.000 0.922 345 T CB 0.708 69.574 68.868 -0.003 0.000 1.152 345 T HN 0.570 nan 8.240 nan 0.000 0.527 346 G N 1.192 109.990 108.800 -0.002 0.000 2.650 346 G HA2 0.446 4.408 3.960 0.003 0.000 0.214 346 G HA3 0.446 4.408 3.960 0.003 0.000 0.214 346 G C 0.618 175.517 174.900 -0.001 0.000 1.136 346 G CA 0.189 45.289 45.100 -0.000 0.000 0.789 346 G HN 0.840 nan 8.290 nan 0.000 0.536 347 A N -0.140 122.678 122.820 -0.003 0.000 2.290 347 A HA 0.637 4.959 4.320 0.003 0.000 0.310 347 A C 1.202 178.780 177.584 -0.011 0.000 1.202 347 A CA 0.140 52.175 52.037 -0.004 0.000 0.837 347 A CB 1.411 20.408 19.000 -0.004 0.000 1.139 347 A HN 0.313 nan 8.150 nan 0.000 0.509 348 G N 1.038 109.831 108.800 -0.012 0.000 3.126 348 G HA2 0.424 4.386 3.960 0.003 0.000 0.224 348 G HA3 0.424 4.386 3.960 0.003 0.000 0.224 348 G C -0.044 174.832 174.900 -0.040 0.000 1.142 348 G CA 0.173 45.263 45.100 -0.018 0.000 0.759 348 G HN 0.677 nan 8.290 nan 0.000 0.550 349 L N 1.076 122.266 121.223 -0.056 0.000 2.676 349 L HA 0.400 4.741 4.340 0.003 0.000 0.262 349 L C -2.149 174.651 176.870 -0.116 0.000 0.932 349 L CA -0.588 54.179 54.840 -0.122 0.000 0.932 349 L CB 1.831 43.817 42.059 -0.123 0.000 1.355 349 L HN -0.092 nan 8.230 nan 0.000 0.421 350 L N 5.148 126.270 121.223 -0.169 0.000 2.295 350 L HA 0.534 4.876 4.340 0.003 0.000 0.281 350 L C -0.669 176.106 176.870 -0.158 0.000 1.018 350 L CA 0.048 54.829 54.840 -0.098 0.000 0.841 350 L CB 1.450 43.471 42.059 -0.063 0.000 1.218 350 L HN 0.903 nan 8.230 nan 0.000 0.424 351 E N 5.573 125.747 120.200 -0.043 0.000 2.218 351 E HA 0.401 4.753 4.350 0.003 0.000 0.263 351 E C -1.199 175.539 176.600 0.230 0.000 0.879 351 E CA -0.608 55.803 56.400 0.018 0.000 0.762 351 E CB 1.599 31.289 29.700 -0.016 0.000 1.166 351 E HN 0.664 nan 8.360 nan 0.000 0.415 352 I N 6.288 126.994 120.570 0.228 0.000 2.313 352 I HA 0.215 4.387 4.170 0.003 0.000 0.286 352 I C 0.033 176.365 176.117 0.358 0.000 1.091 352 I CA -0.478 60.996 61.300 0.291 0.000 1.216 352 I CB 0.305 38.426 38.000 0.202 0.000 1.434 352 I HN 0.399 nan 8.210 nan 0.000 0.487 353 K N 5.355 125.993 120.400 0.397 0.000 2.211 353 K HA 0.624 4.945 4.320 0.003 0.000 0.237 353 K C -0.739 175.976 176.600 0.191 0.000 1.002 353 K CA -1.132 55.320 56.287 0.275 0.000 0.885 353 K CB 1.943 34.550 32.500 0.179 0.000 1.136 353 K HN 0.145 nan 8.250 nan 0.000 0.448 354 K N 1.267 121.625 120.400 -0.070 0.000 2.138 354 K HA 0.411 4.733 4.320 0.003 0.000 0.263 354 K C -1.181 175.409 176.600 -0.018 0.000 0.965 354 K CA -0.651 55.457 56.287 -0.298 0.000 0.868 354 K CB 0.824 32.905 32.500 -0.697 0.000 1.083 354 K HN 0.596 nan 8.250 nan 0.000 0.443 355 I N 3.594 124.230 120.570 0.111 0.000 2.512 355 I HA 0.280 4.452 4.170 0.003 0.000 0.287 355 I C 0.528 176.724 176.117 0.132 0.000 1.069 355 I CA -0.507 60.874 61.300 0.135 0.000 1.056 355 I CB 1.708 39.808 38.000 0.166 0.000 1.229 355 I HN 1.015 nan 8.210 nan 0.000 0.429 356 G N 5.358 114.192 108.800 0.056 0.000 2.566 356 G HA2 -0.313 3.648 3.960 0.003 0.000 0.280 356 G HA3 -0.313 3.648 3.960 0.003 0.000 0.280 356 G C 0.171 175.094 174.900 0.037 0.000 1.225 356 G CA 0.674 45.807 45.100 0.054 0.000 0.966 356 G HN 0.663 nan 8.290 nan 0.000 0.560 357 D N 1.674 122.107 120.400 0.056 0.000 2.349 357 D HA 0.245 4.887 4.640 0.003 0.000 0.215 357 D C 1.095 177.420 176.300 0.042 0.000 1.016 357 D CA 0.853 54.876 54.000 0.038 0.000 0.870 357 D CB 0.244 41.069 40.800 0.043 0.000 0.917 357 D HN 0.435 nan 8.370 nan 0.000 0.524 358 E N -0.516 119.728 120.200 0.074 0.000 2.249 358 E HA 0.280 4.632 4.350 0.003 0.000 0.263 358 E C -0.828 175.736 176.600 -0.060 0.000 0.950 358 E CA -0.710 55.698 56.400 0.014 0.000 0.827 358 E CB 1.497 31.173 29.700 -0.040 0.000 1.220 358 E HN 0.051 nan 8.360 nan 0.000 0.411 359 Y N 0.111 120.255 120.300 -0.260 0.000 2.387 359 Y HA 0.368 4.919 4.550 0.003 0.000 0.330 359 Y C -0.458 175.088 175.900 -0.591 0.000 1.133 359 Y CA -0.247 57.737 58.100 -0.195 0.000 1.152 359 Y CB 0.980 39.366 38.460 -0.123 0.000 1.215 359 Y HN 0.331 nan 8.280 nan 0.000 0.466 360 F N 0.365 120.425 119.950 0.183 0.000 2.556 360 F HA 0.403 4.932 4.527 0.004 0.000 0.314 360 F C -0.202 175.600 175.800 0.004 0.000 1.106 360 F CA -0.916 57.087 58.000 0.005 0.000 0.911 360 F CB 2.100 41.032 39.000 -0.114 0.000 1.190 360 F HN 0.218 nan 8.300 nan 0.000 0.448 361 T N 3.654 118.204 114.554 -0.007 0.000 2.799 361 T HA 0.504 4.855 4.350 0.003 0.000 0.286 361 T C -0.991 173.628 174.700 -0.135 0.000 0.973 361 T CA -0.204 61.908 62.100 0.020 0.000 1.035 361 T CB 0.189 69.053 68.868 -0.006 0.000 0.932 361 T HN 0.199 nan 8.240 nan 0.000 0.469 362 F N 2.924 122.920 119.950 0.078 0.000 2.449 362 F HA 0.538 5.068 4.527 0.004 0.000 0.342 362 F C 0.151 175.953 175.800 0.004 0.000 1.127 362 F CA -0.966 57.062 58.000 0.047 0.000 0.975 362 F CB 1.061 40.086 39.000 0.041 0.000 1.146 362 F HN 0.349 nan 8.300 nan 0.000 0.444 363 I N 3.906 124.562 120.570 0.142 0.000 2.354 363 I HA 0.395 4.567 4.170 0.003 0.000 0.286 363 I C -0.095 176.070 176.117 0.081 0.000 1.007 363 I CA -0.187 61.157 61.300 0.073 0.000 1.167 363 I CB 1.241 39.260 38.000 0.031 0.000 1.320 363 I HN 0.671 nan 8.210 nan 0.000 0.458 364 T N 0.348 114.938 114.554 0.061 0.000 2.742 364 T HA 0.407 4.759 4.350 0.003 0.000 0.282 364 T C -0.104 174.606 174.700 0.017 0.000 1.025 364 T CA -0.611 61.519 62.100 0.048 0.000 1.020 364 T CB 1.896 70.798 68.868 0.056 0.000 1.317 364 T HN 0.598 nan 8.240 nan 0.000 0.538 365 D N -0.210 120.198 120.400 0.014 0.000 2.739 365 D HA -0.154 4.488 4.640 0.003 0.000 0.240 365 D C -0.348 175.956 176.300 0.006 0.000 1.114 365 D CA 0.022 54.025 54.000 0.006 0.000 0.695 365 D CB -1.707 39.093 40.800 -0.001 0.000 1.078 365 D HN 0.836 nan 8.370 nan 0.000 0.434 366 c N 1.324 119.930 118.600 0.010 0.000 2.634 366 c HA 0.101 4.673 4.570 0.003 0.000 0.418 366 c C 1.990 176.084 174.090 0.006 0.000 1.373 366 c CA -0.406 55.928 56.329 0.008 0.000 1.756 366 c CB 0.715 43.232 42.510 0.011 0.000 2.589 366 c HN 0.317 nan 8.230 nan 0.000 0.602 367 K N 1.139 121.541 120.400 0.004 0.000 2.217 367 K HA -0.040 4.281 4.320 0.003 0.000 0.202 367 K C 0.437 177.040 176.600 0.004 0.000 1.051 367 K CA 0.942 57.231 56.287 0.004 0.000 0.952 367 K CB -0.177 32.324 32.500 0.002 0.000 0.736 367 K HN 0.763 nan 8.250 nan 0.000 0.453 368 D N -0.311 120.092 120.400 0.004 0.000 2.347 368 D HA 0.108 4.750 4.640 0.003 0.000 0.235 368 D C -1.976 174.327 176.300 0.005 0.000 1.149 368 D CA -2.244 51.758 54.000 0.004 0.000 0.850 368 D CB 1.351 42.154 40.800 0.004 0.000 1.061 368 D HN -0.138 nan 8.370 nan 0.000 0.487 369 P HA -0.082 nan 4.420 nan 0.000 0.218 369 P C 0.322 177.626 177.300 0.005 0.000 1.148 369 P CA 1.324 64.427 63.100 0.005 0.000 0.822 369 P CB 0.144 31.847 31.700 0.004 0.000 0.784 370 K N -1.010 119.393 120.400 0.005 0.000 2.675 370 K HA 0.654 4.976 4.320 0.003 0.000 0.213 370 K C 1.235 177.838 176.600 0.005 0.000 1.074 370 K CA 0.568 56.858 56.287 0.005 0.000 1.172 370 K CB -0.778 31.724 32.500 0.004 0.000 0.927 370 K HN 0.184 nan 8.250 nan 0.000 0.471 371 A N -0.919 121.905 122.820 0.006 0.000 2.141 371 A HA 0.354 4.676 4.320 0.003 0.000 0.201 371 A C 0.624 178.213 177.584 0.008 0.000 1.344 371 A CA 0.435 52.476 52.037 0.006 0.000 0.971 371 A CB 0.140 19.143 19.000 0.006 0.000 1.035 371 A HN 0.474 nan 8.150 nan 0.000 0.480 372 c N 1.122 119.729 118.600 0.011 0.000 2.411 372 c HA 0.688 5.260 4.570 0.003 0.000 0.330 372 c C 0.867 174.966 174.090 0.015 0.000 1.224 372 c CA -0.218 56.119 56.329 0.014 0.000 1.770 372 c CB 1.061 43.583 42.510 0.019 0.000 2.297 372 c HN 0.606 nan 8.230 nan 0.000 0.507 373 T N -0.079 114.485 114.554 0.016 0.000 2.881 373 T HA 0.610 4.962 4.350 0.003 0.000 0.278 373 T C -0.194 174.519 174.700 0.021 0.000 0.982 373 T CA -0.500 61.610 62.100 0.015 0.000 0.989 373 T CB 0.490 69.365 68.868 0.012 0.000 1.058 373 T HN 0.496 nan 8.240 nan 0.000 0.529 374 I N 2.371 122.952 120.570 0.018 0.000 2.471 374 I HA 0.105 4.277 4.170 0.003 0.000 0.286 374 I C 1.019 177.152 176.117 0.027 0.000 1.079 374 I CA -0.325 60.988 61.300 0.021 0.000 1.398 374 I CB 0.645 38.654 38.000 0.014 0.000 1.403 374 I HN 0.633 nan 8.210 nan 0.000 0.530 375 L N 6.386 127.635 121.223 0.044 0.000 2.194 375 L HA 0.236 4.578 4.340 0.003 0.000 0.197 375 L C 0.249 177.146 176.870 0.046 0.000 1.106 375 L CA 0.541 55.417 54.840 0.060 0.000 0.785 375 L CB -0.042 42.094 42.059 0.128 0.000 0.960 375 L HN 0.410 nan 8.230 nan 0.000 0.465 376 L N 0.428 121.678 121.223 0.045 0.000 2.334 376 L HA 0.401 4.743 4.340 0.003 0.000 0.276 376 L C 0.080 176.954 176.870 0.006 0.000 1.014 376 L CA -0.815 54.037 54.840 0.020 0.000 0.815 376 L CB 1.636 43.702 42.059 0.012 0.000 1.268 376 L HN 0.227 nan 8.230 nan 0.000 0.428 377 R N 1.415 121.915 120.500 -0.001 0.000 2.668 377 R HA 0.420 4.761 4.340 0.003 0.000 0.268 377 R C 0.331 176.626 176.300 -0.008 0.000 1.232 377 R CA -0.107 55.992 56.100 -0.003 0.000 1.166 377 R CB -0.007 30.291 30.300 -0.004 0.000 1.179 377 R HN 0.625 nan 8.270 nan 0.000 0.606 378 G N 0.000 108.795 108.800 -0.008 0.000 5.446 378 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 378 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 378 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 378 G HN 0.000 nan 8.290 nan 0.000 0.925