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 1gml_1_A DATA FIRST_RESID 211 DATA SEQUENCE DSCVLRGVMI NKDVTHPRMR RYIKNPRIVL LDSSLEYKXX XXXXXXXXXX DATA SEQUENCE XXDFTRILQM 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 0.000 176.300 176.300 0.000 0.000 2.045 211 D CA 0.000 54.001 54.000 0.001 0.000 0.868 211 D CB 0.000 40.801 40.800 0.002 0.000 0.688 212 S N -1.211 114.489 115.700 -0.000 0.000 2.881 212 S HA 0.287 4.757 4.470 0.000 0.000 0.852 212 S C 1.068 175.666 174.600 -0.003 0.000 0.877 212 S CA -0.006 58.193 58.200 -0.002 0.000 1.464 212 S CB -1.972 61.227 63.200 -0.002 0.000 1.049 212 S HN 2.114 nan 8.310 nan 0.000 0.322 213 C N 1.060 120.357 119.300 -0.004 0.000 3.896 213 C HA 0.070 4.530 4.460 0.000 0.000 0.300 213 C C 0.802 175.788 174.990 -0.007 0.000 1.322 213 C CA 0.257 59.270 59.018 -0.008 0.000 2.130 213 C CB -2.654 25.080 27.740 -0.010 0.000 1.363 213 C HN 1.749 nan 8.230 nan 0.000 0.642 214 V N 1.662 121.574 119.914 -0.003 0.000 2.448 214 V HA 0.594 4.714 4.120 0.000 0.000 0.295 214 V C -0.063 176.034 176.094 0.004 0.000 1.025 214 V CA -0.497 61.804 62.300 0.001 0.000 0.859 214 V CB 1.828 33.654 31.823 0.005 0.000 0.988 214 V HN 0.374 nan 8.190 nan 0.000 0.431 215 L N 6.521 127.748 121.223 0.008 0.000 2.265 215 L HA 0.583 4.923 4.340 0.000 0.000 0.289 215 L C 0.090 176.985 176.870 0.042 0.000 1.033 215 L CA 0.225 55.075 54.840 0.018 0.000 0.814 215 L CB 0.798 42.860 42.059 0.004 0.000 1.203 215 L HN 0.572 nan 8.230 nan 0.000 0.423 216 R N 3.244 123.770 120.500 0.042 0.000 2.532 216 R HA 0.879 5.219 4.340 0.000 0.000 0.295 216 R C -0.123 176.215 176.300 0.064 0.000 0.968 216 R CA -0.106 56.022 56.100 0.047 0.000 0.916 216 R CB 1.811 32.129 30.300 0.030 0.000 1.124 216 R HN 0.895 nan 8.270 nan 0.000 0.463 217 G N 0.451 109.291 108.800 0.067 0.000 2.441 217 G HA2 0.148 4.108 3.960 0.000 0.000 0.222 217 G HA3 0.148 4.108 3.960 0.000 0.000 0.222 217 G C -1.807 173.130 174.900 0.062 0.000 1.254 217 G CA -0.646 44.497 45.100 0.072 0.000 0.959 217 G HN 0.417 nan 8.290 nan 0.000 0.474 218 V N 1.009 120.959 119.914 0.060 0.000 2.709 218 V HA 0.791 4.911 4.120 0.000 0.000 0.308 218 V C -0.316 175.756 176.094 -0.037 0.000 1.062 218 V CA -0.451 61.859 62.300 0.016 0.000 0.901 218 V CB 1.842 33.669 31.823 0.006 0.000 1.003 218 V HN 0.928 nan 8.190 nan 0.000 0.425 219 M N 6.947 126.478 119.600 -0.114 0.000 2.197 219 M HA 0.712 5.192 4.480 0.000 0.000 0.301 219 M C -1.580 174.628 176.300 -0.153 0.000 0.987 219 M CA -0.547 54.550 55.300 -0.339 0.000 0.921 219 M CB 1.451 33.748 32.600 -0.505 0.000 1.569 219 M HN 0.784 nan 8.290 nan 0.000 0.431 220 I N 1.284 121.782 120.570 -0.119 0.000 2.608 220 I HA 0.474 4.644 4.170 0.000 0.000 0.295 220 I C -0.790 175.301 176.117 -0.044 0.000 1.049 220 I CA -0.765 60.514 61.300 -0.035 0.000 1.063 220 I CB 2.116 40.090 38.000 -0.043 0.000 1.248 220 I HN 0.803 nan 8.210 nan 0.000 0.424 221 N N 5.141 123.789 118.700 -0.086 0.000 2.819 221 N HA 0.136 4.876 4.740 0.000 0.000 0.284 221 N C -1.064 174.293 175.510 -0.255 0.000 1.196 221 N CA -0.111 52.718 53.050 -0.368 0.000 1.114 221 N CB 0.257 38.568 38.487 -0.293 0.000 1.437 221 N HN 0.400 nan 8.380 nan 0.000 0.518 222 K N 1.306 121.582 120.400 -0.206 0.000 2.551 222 K HA 0.256 4.576 4.320 0.000 0.000 0.269 222 K C -1.261 175.303 176.600 -0.060 0.000 0.949 222 K CA -0.675 55.548 56.287 -0.106 0.000 0.849 222 K CB 1.940 34.401 32.500 -0.065 0.000 1.411 222 K HN 0.341 nan 8.250 nan 0.000 0.432 223 D N -0.086 120.280 120.400 -0.056 0.000 2.525 223 D HA 0.491 5.131 4.640 0.000 0.000 0.249 223 D C -0.552 175.697 176.300 -0.085 0.000 1.072 223 D CA -0.555 53.385 54.000 -0.101 0.000 1.067 223 D CB 1.535 42.205 40.800 -0.217 0.000 1.282 223 D HN 0.215 nan 8.370 nan 0.000 0.587 224 V N -1.076 118.775 119.914 -0.104 0.000 3.083 224 V HA 0.364 4.484 4.120 0.000 0.000 0.306 224 V C 1.587 177.655 176.094 -0.043 0.000 1.077 224 V CA 0.315 62.586 62.300 -0.050 0.000 1.073 224 V CB 0.497 32.303 31.823 -0.029 0.000 1.081 224 V HN 0.781 nan 8.190 nan 0.000 0.474 225 T N -2.200 112.353 114.554 -0.001 0.000 2.951 225 T HA -0.068 4.282 4.350 0.000 0.000 0.268 225 T C 0.726 175.453 174.700 0.045 0.000 1.073 225 T CA 1.365 63.474 62.100 0.015 0.000 1.134 225 T CB -0.427 68.462 68.868 0.035 0.000 0.884 225 T HN 0.956 nan 8.240 nan 0.000 0.479 226 H N 1.582 120.630 119.070 -0.037 0.000 2.689 226 H HA 0.315 4.871 4.556 0.000 0.000 0.346 226 H C -2.230 173.070 175.328 -0.046 0.000 1.037 226 H CA -2.195 53.835 56.048 -0.031 0.000 1.234 226 H CB 2.638 32.394 29.762 -0.011 0.000 1.572 226 H HN -0.130 nan 8.280 nan 0.000 0.524 227 P HA -0.162 nan 4.420 nan 0.000 0.219 227 P C 0.805 178.166 177.300 0.102 0.000 1.144 227 P CA 0.893 63.949 63.100 -0.074 0.000 0.806 227 P CB 0.439 32.035 31.700 -0.173 0.000 0.771 228 R N -1.150 119.580 120.500 0.384 0.000 2.388 228 R HA 0.340 4.680 4.340 0.000 0.000 0.247 228 R C 1.115 177.477 176.300 0.104 0.000 0.931 228 R CA -0.358 55.871 56.100 0.215 0.000 1.082 228 R CB -0.709 29.717 30.300 0.210 0.000 1.135 228 R HN 0.376 nan 8.270 nan 0.000 0.525 229 M N 0.500 120.164 119.600 0.107 0.000 2.247 229 M HA 0.232 4.712 4.480 0.000 0.000 0.326 229 M C 0.646 176.970 176.300 0.041 0.000 1.134 229 M CA -0.066 55.258 55.300 0.040 0.000 1.136 229 M CB 0.824 33.447 32.600 0.038 0.000 1.454 229 M HN -0.269 nan 8.290 nan 0.000 0.467 230 R N 1.214 121.734 120.500 0.033 0.000 2.522 230 R HA 0.048 4.388 4.340 0.000 0.000 0.284 230 R C 0.290 176.627 176.300 0.060 0.000 1.032 230 R CA 0.465 56.595 56.100 0.051 0.000 1.049 230 R CB 0.399 30.725 30.300 0.044 0.000 0.956 230 R HN 0.632 nan 8.270 nan 0.000 0.422 231 R N 2.033 122.589 120.500 0.092 0.000 2.472 231 R HA 0.065 4.405 4.340 0.000 0.000 0.279 231 R C -0.550 175.861 176.300 0.185 0.000 0.953 231 R CA -0.015 56.149 56.100 0.107 0.000 1.088 231 R CB 0.603 30.958 30.300 0.091 0.000 1.197 231 R HN 0.496 nan 8.270 nan 0.000 0.536 232 Y N 0.878 121.200 120.300 0.037 0.000 2.315 232 Y HA 0.443 4.993 4.550 0.000 0.000 0.324 232 Y C -1.469 174.448 175.900 0.029 0.000 1.062 232 Y CA -0.964 57.160 58.100 0.039 0.000 1.159 232 Y CB 1.013 39.493 38.460 0.035 0.000 1.145 232 Y HN -0.125 nan 8.280 nan 0.000 0.442 233 I N 6.622 127.004 120.570 -0.314 0.000 2.468 233 I HA 0.351 4.521 4.170 0.000 0.000 0.285 233 I C -0.884 175.065 176.117 -0.281 0.000 1.039 233 I CA -0.963 60.211 61.300 -0.210 0.000 1.074 233 I CB 1.960 39.909 38.000 -0.086 0.000 1.228 233 I HN 0.453 nan 8.210 nan 0.000 0.436 234 K N 5.525 125.795 120.400 -0.217 0.000 2.322 234 K HA 0.250 4.570 4.320 0.000 0.000 0.283 234 K C 0.017 176.568 176.600 -0.083 0.000 1.042 234 K CA -0.368 55.827 56.287 -0.153 0.000 0.958 234 K CB 0.334 32.793 32.500 -0.069 0.000 0.984 234 K HN 0.525 nan 8.250 nan 0.000 0.473 235 N N 1.883 120.541 118.700 -0.070 0.000 2.705 235 N HA -0.123 4.617 4.740 0.000 0.000 0.255 235 N C -2.476 173.010 175.510 -0.039 0.000 1.008 235 N CA 0.426 53.450 53.050 -0.042 0.000 0.742 235 N CB -1.217 37.254 38.487 -0.027 0.000 0.906 235 N HN 0.534 nan 8.380 nan 0.000 0.541 236 P HA 0.075 nan 4.420 nan 0.000 0.271 236 P C -0.129 177.156 177.300 -0.024 0.000 1.216 236 P CA 0.204 63.283 63.100 -0.036 0.000 0.776 236 P CB 0.777 32.453 31.700 -0.041 0.000 0.881 237 R N 2.945 123.433 120.500 -0.020 0.000 2.202 237 R HA 0.484 4.825 4.340 0.000 0.000 0.334 237 R C 0.046 176.336 176.300 -0.015 0.000 1.036 237 R CA -0.518 55.572 56.100 -0.017 0.000 0.878 237 R CB 0.359 30.649 30.300 -0.016 0.000 1.067 237 R HN 0.515 nan 8.270 nan 0.000 0.457 238 I N 3.049 123.611 120.570 -0.013 0.000 2.441 238 I HA 0.335 4.505 4.170 0.000 0.000 0.295 238 I C -0.345 175.766 176.117 -0.010 0.000 0.994 238 I CA -1.064 60.230 61.300 -0.011 0.000 1.144 238 I CB 2.053 40.048 38.000 -0.008 0.000 1.314 238 I HN 0.191 nan 8.210 nan 0.000 0.445 239 V N 7.163 127.071 119.914 -0.010 0.000 2.495 239 V HA 0.479 4.599 4.120 0.000 0.000 0.298 239 V C -0.220 175.870 176.094 -0.006 0.000 1.031 239 V CA -0.514 61.780 62.300 -0.009 0.000 0.871 239 V CB 2.061 33.877 31.823 -0.012 0.000 0.988 239 V HN 0.462 nan 8.190 nan 0.000 0.432 240 L N 6.307 127.527 121.223 -0.005 0.000 2.341 240 L HA 0.698 5.038 4.340 0.000 0.000 0.278 240 L C -0.833 176.037 176.870 -0.001 0.000 1.005 240 L CA -0.460 54.379 54.840 -0.003 0.000 0.818 240 L CB 1.812 43.870 42.059 -0.002 0.000 1.259 240 L HN 0.407 nan 8.230 nan 0.000 0.418 241 L N 1.736 122.959 121.223 0.001 0.000 2.350 241 L HA 0.494 4.834 4.340 0.000 0.000 0.260 241 L C -0.677 176.197 176.870 0.007 0.000 1.015 241 L CA -0.665 54.178 54.840 0.004 0.000 0.821 241 L CB 2.294 44.356 42.059 0.005 0.000 1.370 241 L HN 0.587 nan 8.230 nan 0.000 0.416 242 D N -1.671 118.735 120.400 0.009 0.000 2.563 242 D HA 0.095 4.735 4.640 0.000 0.000 0.237 242 D C -0.008 176.301 176.300 0.016 0.000 1.282 242 D CA -0.155 53.851 54.000 0.010 0.000 0.816 242 D CB 0.447 41.252 40.800 0.008 0.000 1.066 242 D HN 0.381 nan 8.370 nan 0.000 0.501 243 S N -1.145 114.567 115.700 0.021 0.000 2.621 243 S HA 0.614 5.084 4.470 0.000 0.000 0.302 243 S C -0.014 174.610 174.600 0.041 0.000 1.093 243 S CA -0.826 57.393 58.200 0.032 0.000 1.017 243 S CB 1.755 64.978 63.200 0.037 0.000 1.077 243 S HN 0.052 nan 8.310 nan 0.000 0.517 244 S N 0.557 116.292 115.700 0.057 0.000 2.549 244 S HA 0.321 4.791 4.470 0.000 0.000 0.279 244 S C 0.088 174.745 174.600 0.095 0.000 1.321 244 S CA -0.765 57.477 58.200 0.071 0.000 1.054 244 S CB -0.554 62.693 63.200 0.077 0.000 0.899 244 S HN 0.653 nan 8.310 nan 0.000 0.497 245 L N 4.073 125.345 121.223 0.082 0.000 3.034 245 L HA 0.432 4.772 4.340 0.000 0.000 0.245 245 L C 0.479 177.422 176.870 0.121 0.000 1.295 245 L CA -0.035 54.855 54.840 0.084 0.000 1.068 245 L CB -0.210 41.878 42.059 0.047 0.000 1.426 245 L HN 0.683 nan 8.230 nan 0.000 0.531 246 E N -0.572 119.728 120.200 0.167 0.000 2.339 246 E HA 0.365 4.715 4.350 0.000 0.000 0.262 246 E C -1.697 175.088 176.600 0.308 0.000 0.934 246 E CA -0.869 55.642 56.400 0.186 0.000 0.802 246 E CB 2.841 32.607 29.700 0.110 0.000 1.275 246 E HN -0.028 nan 8.360 nan 0.000 0.427 247 Y N 1.169 121.538 120.300 0.115 0.000 2.341 247 Y HA 0.416 4.966 4.550 0.000 0.000 0.338 247 Y C -0.864 175.015 175.900 -0.035 0.000 0.965 247 Y CA -0.236 57.891 58.100 0.046 0.000 1.108 247 Y CB 0.748 39.257 38.460 0.081 0.000 1.180 247 Y HN 0.344 nan 8.280 nan 0.000 0.458 264 F N 2.805 122.759 119.950 0.008 0.000 2.115 264 F HA -0.203 4.324 4.527 0.000 0.000 0.300 264 F C 1.858 177.661 175.800 0.005 0.000 1.092 264 F CA 2.478 60.483 58.000 0.008 0.000 1.245 264 F CB -0.463 38.539 39.000 0.004 0.000 0.995 264 F HN 0.483 nan 8.300 nan 0.000 0.481 265 T N 0.204 114.717 114.554 -0.067 0.000 2.821 265 T HA -0.127 4.223 4.350 0.000 0.000 0.267 265 T C 2.321 176.931 174.700 -0.150 0.000 1.046 265 T CA 1.911 63.906 62.100 -0.176 0.000 1.139 265 T CB -0.617 68.224 68.868 -0.045 0.000 0.871 265 T HN 0.418 nan 8.240 nan 0.000 0.454 266 R N 1.488 121.946 120.500 -0.070 0.000 2.081 266 R HA 0.045 4.385 4.340 0.000 0.000 0.235 266 R C 2.275 178.533 176.300 -0.071 0.000 1.131 266 R CA 1.410 57.479 56.100 -0.051 0.000 0.960 266 R CB -1.477 28.818 30.300 -0.008 0.000 0.856 266 R HN 0.417 nan 8.270 nan 0.000 0.436 267 I N 1.137 121.662 120.570 -0.075 0.000 2.142 267 I HA -0.223 3.947 4.170 0.000 0.000 0.240 267 I C 2.586 178.613 176.117 -0.150 0.000 1.078 267 I CA 1.355 62.622 61.300 -0.055 0.000 1.343 267 I CB -1.187 36.810 38.000 -0.004 0.000 1.046 267 I HN 0.235 nan 8.210 nan 0.000 0.405 268 L N 0.188 121.238 121.223 -0.287 0.000 2.043 268 L HA -0.267 4.073 4.340 0.000 0.000 0.212 268 L C 2.756 179.496 176.870 -0.217 0.000 1.075 268 L CA 1.520 56.177 54.840 -0.305 0.000 0.752 268 L CB -0.615 41.180 42.059 -0.440 0.000 0.891 268 L HN 0.370 nan 8.230 nan 0.000 0.432 269 Q N -0.817 118.876 119.800 -0.177 0.000 2.119 269 Q HA -0.183 4.157 4.340 0.000 0.000 0.201 269 Q C 2.309 178.234 176.000 -0.125 0.000 0.972 269 Q CA 1.367 57.094 55.803 -0.126 0.000 0.847 269 Q CB -0.091 28.592 28.738 -0.091 0.000 0.903 269 Q HN 0.553 nan 8.270 nan 0.000 0.433 270 M N 0.253 119.770 119.600 -0.138 0.000 2.132 270 M HA -0.164 4.316 4.480 0.000 0.000 0.263 270 M C 2.236 178.296 176.300 -0.399 0.000 1.065 270 M CA 1.294 56.505 55.300 -0.148 0.000 1.122 270 M CB -0.292 32.283 32.600 -0.041 0.000 1.365 270 M HN 0.233 nan 8.290 nan 0.000 0.411 271 E N 0.708 120.520 120.200 -0.645 0.000 2.058 271 E HA -0.264 4.086 4.350 0.000 0.000 0.194 271 E C 1.993 178.363 176.600 -0.383 0.000 0.997 271 E CA 1.295 57.085 56.400 -1.018 0.000 0.801 271 E CB -0.042 29.325 29.700 -0.556 0.000 0.746 271 E HN 0.338 nan 8.360 nan 0.000 0.450 272 E N 0.825 120.905 120.200 -0.201 0.000 2.051 272 E HA -0.220 4.131 4.350 0.000 0.000 0.192 272 E C 1.889 178.516 176.600 0.046 0.000 0.991 272 E CA 1.376 57.754 56.400 -0.038 0.000 0.799 272 E CB -0.048 29.631 29.700 -0.036 0.000 0.748 272 E HN 0.411 nan 8.360 nan 0.000 0.449 273 E N -0.694 119.505 120.200 -0.002 0.000 2.110 273 E HA -0.207 4.143 4.350 0.000 0.000 0.193 273 E C 2.039 178.707 176.600 0.113 0.000 0.988 273 E CA 1.104 57.536 56.400 0.054 0.000 0.804 273 E CB -0.321 29.396 29.700 0.028 0.000 0.745 273 E HN 0.294 nan 8.360 nan 0.000 0.458 274 Y N 1.558 121.834 120.300 -0.040 0.000 2.089 274 Y HA -0.223 4.327 4.550 0.000 0.000 0.282 274 Y C 2.091 178.032 175.900 0.069 0.000 1.139 274 Y CA 1.334 59.445 58.100 0.018 0.000 1.123 274 Y CB -0.151 38.314 38.460 0.008 0.000 0.980 274 Y HN -0.053 nan 8.280 nan 0.000 0.493 275 I N 0.174 120.756 120.570 0.020 0.000 2.286 275 I HA -0.332 3.838 4.170 0.000 0.000 0.248 275 I C 2.580 178.763 176.117 0.109 0.000 1.115 275 I CA 1.930 63.241 61.300 0.018 0.000 1.392 275 I CB -1.605 36.458 38.000 0.106 0.000 1.065 275 I HN 0.484 nan 8.210 nan 0.000 0.418 276 H N 0.869 120.004 119.070 0.108 0.000 2.321 276 H HA -0.236 4.320 4.556 0.000 0.000 0.300 276 H C 2.235 177.523 175.328 -0.066 0.000 1.087 276 H CA 2.195 58.273 56.048 0.051 0.000 1.319 276 H CB 0.317 30.078 29.762 -0.003 0.000 1.379 276 H HN 0.210 nan 8.280 nan 0.000 0.501 277 Q N 1.018 120.766 119.800 -0.088 0.000 2.050 277 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 277 Q C 2.800 178.678 176.000 -0.204 0.000 0.980 277 Q CA 1.326 57.032 55.803 -0.161 0.000 0.840 277 Q CB -0.620 28.074 28.738 -0.074 0.000 0.898 277 Q HN 0.524 nan 8.270 nan 0.000 0.424 278 L N -0.723 120.353 121.223 -0.245 0.000 1.990 278 L HA -0.316 4.024 4.340 0.000 0.000 0.213 278 L C 2.416 179.200 176.870 -0.143 0.000 1.072 278 L CA 1.722 56.427 54.840 -0.225 0.000 0.755 278 L CB -0.484 41.395 42.059 -0.301 0.000 0.889 278 L HN 0.394 nan 8.230 nan 0.000 0.432 279 C N -0.879 118.353 119.300 -0.113 0.000 2.422 279 C HA -0.150 4.310 4.460 0.000 0.000 0.279 279 C C 2.604 177.505 174.990 -0.150 0.000 1.305 279 C CA 0.626 59.596 59.018 -0.080 0.000 1.757 279 C CB -0.707 27.049 27.740 0.026 0.000 1.962 279 C HN 0.508 nan 8.230 nan 0.000 0.499 280 E N 1.399 121.448 120.200 -0.251 0.000 2.072 280 E HA -0.148 4.202 4.350 0.000 0.000 0.191 280 E C 1.645 178.150 176.600 -0.158 0.000 0.985 280 E CA 1.338 57.580 56.400 -0.262 0.000 0.801 280 E CB -0.217 29.259 29.700 -0.373 0.000 0.750 280 E HN 0.505 nan 8.360 nan 0.000 0.452 281 D N -0.108 120.210 120.400 -0.136 0.000 2.123 281 D HA -0.169 4.471 4.640 0.000 0.000 0.196 281 D C 1.994 178.250 176.300 -0.074 0.000 0.992 281 D CA 1.093 55.037 54.000 -0.092 0.000 0.833 281 D CB -0.151 40.601 40.800 -0.080 0.000 0.954 281 D HN 0.309 nan 8.370 nan 0.000 0.455 282 I N 0.530 121.056 120.570 -0.074 0.000 2.233 282 I HA -0.180 3.990 4.170 0.000 0.000 0.243 282 I C 2.402 178.486 176.117 -0.055 0.000 1.093 282 I CA 0.589 61.856 61.300 -0.054 0.000 1.380 282 I CB -0.106 37.867 38.000 -0.045 0.000 1.067 282 I HN -0.094 nan 8.210 nan 0.000 0.413 283 I N 0.970 121.498 120.570 -0.070 0.000 2.335 283 I HA -0.347 3.823 4.170 0.000 0.000 0.251 283 I C 3.177 179.256 176.117 -0.062 0.000 1.129 283 I CA 1.617 62.876 61.300 -0.068 0.000 1.402 283 I CB -0.801 37.146 38.000 -0.089 0.000 1.069 283 I HN 0.369 nan 8.210 nan 0.000 0.424 284 Q N 0.334 120.094 119.800 -0.067 0.000 2.181 284 Q HA -0.166 4.174 4.340 0.000 0.000 0.205 284 Q C 1.971 177.946 176.000 -0.041 0.000 0.980 284 Q CA 1.431 57.201 55.803 -0.055 0.000 0.862 284 Q CB -0.807 27.897 28.738 -0.055 0.000 0.905 284 Q HN 0.431 nan 8.270 nan 0.000 0.429 285 L N 0.047 121.247 121.223 -0.038 0.000 2.599 285 L HA 0.127 4.467 4.340 0.000 0.000 0.230 285 L C 0.280 177.133 176.870 -0.027 0.000 1.141 285 L CA 0.875 55.697 54.840 -0.030 0.000 0.877 285 L CB -0.914 41.129 42.059 -0.027 0.000 1.009 285 L HN 0.572 nan 8.230 nan 0.000 0.447 286 K N 0.135 120.517 120.400 -0.031 0.000 3.451 286 K HA -0.153 4.167 4.320 0.000 0.000 0.273 286 K C -2.205 174.380 176.600 -0.024 0.000 0.944 286 K CA -0.078 56.192 56.287 -0.028 0.000 0.734 286 K CB -1.147 31.338 32.500 -0.024 0.000 1.437 286 K HN 0.317 nan 8.250 nan 0.000 0.454 287 P HA 0.113 nan 4.420 nan 0.000 0.279 287 P C -0.248 177.040 177.300 -0.019 0.000 1.252 287 P CA -0.230 62.857 63.100 -0.020 0.000 0.811 287 P CB 0.947 32.635 31.700 -0.020 0.000 1.035 288 D N -0.227 120.163 120.400 -0.017 0.000 2.324 288 D HA 0.101 4.741 4.640 0.000 0.000 0.212 288 D C 0.251 176.543 176.300 -0.013 0.000 0.984 288 D CA 0.954 54.945 54.000 -0.016 0.000 0.885 288 D CB 0.664 41.454 40.800 -0.018 0.000 0.996 288 D HN 0.126 nan 8.370 nan 0.000 0.505 289 V N 1.111 121.018 119.914 -0.013 0.000 2.841 289 V HA 0.405 4.525 4.120 0.000 0.000 0.310 289 V C -0.354 175.735 176.094 -0.009 0.000 1.090 289 V CA -0.884 61.411 62.300 -0.009 0.000 0.930 289 V CB 2.939 34.758 31.823 -0.007 0.000 1.014 289 V HN -0.288 nan 8.190 nan 0.000 0.425 290 V N 5.211 125.121 119.914 -0.006 0.000 2.483 290 V HA 0.591 4.711 4.120 0.000 0.000 0.297 290 V C -0.570 175.523 176.094 -0.002 0.000 1.027 290 V CA -0.288 62.009 62.300 -0.005 0.000 0.855 290 V CB 1.762 33.582 31.823 -0.005 0.000 0.995 290 V HN 0.722 nan 8.190 nan 0.000 0.424 291 I N 3.582 124.151 120.570 -0.002 0.000 2.498 291 I HA 0.634 4.804 4.170 0.000 0.000 0.290 291 I C -0.223 175.894 176.117 0.001 0.000 1.032 291 I CA -0.311 60.988 61.300 -0.001 0.000 1.073 291 I CB 2.429 40.427 38.000 -0.002 0.000 1.251 291 I HN 0.616 nan 8.210 nan 0.000 0.426 292 T N 2.497 117.053 114.554 0.003 0.000 2.906 292 T HA 0.316 4.666 4.350 0.000 0.000 0.295 292 T C 0.471 175.174 174.700 0.005 0.000 1.075 292 T CA -0.391 61.712 62.100 0.006 0.000 1.005 292 T CB 1.822 70.697 68.868 0.012 0.000 1.136 292 T HN 0.707 nan 8.240 nan 0.000 0.498 293 E N 0.739 120.942 120.200 0.006 0.000 2.358 293 E HA 0.057 4.407 4.350 0.000 0.000 0.195 293 E C 0.730 177.334 176.600 0.007 0.000 1.010 293 E CA 0.474 56.876 56.400 0.005 0.000 0.856 293 E CB 0.298 30.001 29.700 0.005 0.000 0.795 293 E HN 0.276 nan 8.360 nan 0.000 0.504 294 K N 0.004 120.411 120.400 0.012 0.000 2.415 294 K HA 0.369 4.689 4.320 0.000 0.000 0.275 294 K C 0.600 177.211 176.600 0.018 0.000 1.019 294 K CA -0.475 55.821 56.287 0.016 0.000 1.173 294 K CB -0.538 31.976 32.500 0.023 0.000 1.602 294 K HN 0.009 nan 8.250 nan 0.000 0.717 295 G N 0.163 108.978 108.800 0.025 0.000 2.502 295 G HA2 0.616 4.576 3.960 0.000 0.000 0.305 295 G HA3 0.616 4.576 3.960 0.000 0.000 0.305 295 G C -0.576 174.345 174.900 0.037 0.000 1.190 295 G CA -0.611 44.506 45.100 0.028 0.000 0.933 295 G HN 0.294 nan 8.290 nan 0.000 0.503 296 I N 1.125 121.716 120.570 0.035 0.000 2.468 296 I HA 0.211 4.381 4.170 0.000 0.000 0.285 296 I C 0.440 176.581 176.117 0.040 0.000 1.039 296 I CA -0.670 60.654 61.300 0.038 0.000 1.074 296 I CB 2.051 40.069 38.000 0.030 0.000 1.228 296 I HN 0.603 nan 8.210 nan 0.000 0.436 297 S N 2.988 118.717 115.700 0.048 0.000 2.624 297 S HA 0.194 4.664 4.470 0.000 0.000 0.263 297 S C 0.701 175.314 174.600 0.022 0.000 1.287 297 S CA -0.467 57.758 58.200 0.042 0.000 0.990 297 S CB 1.397 64.633 63.200 0.061 0.000 0.950 297 S HN 0.557 nan 8.310 nan 0.000 0.561 298 D N 0.272 120.679 120.400 0.013 0.000 2.123 298 D HA -0.104 4.536 4.640 0.000 0.000 0.196 298 D C 1.772 178.051 176.300 -0.036 0.000 0.992 298 D CA 1.036 55.037 54.000 0.002 0.000 0.833 298 D CB -0.423 40.373 40.800 -0.006 0.000 0.954 298 D HN 0.448 nan 8.370 nan 0.000 0.455 299 L N 0.964 122.132 121.223 -0.092 0.000 2.046 299 L HA -0.090 4.250 4.340 0.000 0.000 0.208 299 L C 2.162 178.880 176.870 -0.252 0.000 1.077 299 L CA 1.716 56.416 54.840 -0.234 0.000 0.747 299 L CB -0.802 41.103 42.059 -0.256 0.000 0.896 299 L HN -0.034 nan 8.230 nan 0.000 0.432 300 A N -1.179 121.588 122.820 -0.088 0.000 1.877 300 A HA -0.292 4.028 4.320 0.000 0.000 0.216 300 A C 2.321 179.917 177.584 0.020 0.000 1.186 300 A CA 1.801 53.834 52.037 -0.007 0.000 0.620 300 A CB -0.763 18.256 19.000 0.033 0.000 0.822 300 A HN 0.633 nan 8.150 nan 0.000 0.443 301 Q N -1.351 118.461 119.800 0.019 0.000 2.135 301 Q HA -0.306 4.034 4.340 0.000 0.000 0.204 301 Q C 1.974 177.992 176.000 0.031 0.000 0.981 301 Q CA 2.181 58.004 55.803 0.033 0.000 0.856 301 Q CB -0.258 28.512 28.738 0.052 0.000 0.902 301 Q HN 0.878 nan 8.270 nan 0.000 0.425 302 H N -0.963 118.058 119.070 -0.082 0.000 2.353 302 H HA -0.165 4.391 4.556 0.000 0.000 0.300 302 H C 1.293 176.654 175.328 0.054 0.000 1.090 302 H CA 2.158 58.160 56.048 -0.077 0.000 1.327 302 H CB -0.105 29.551 29.762 -0.178 0.000 1.383 302 H HN 0.326 nan 8.280 nan 0.000 0.508 303 Y N -0.045 120.250 120.300 -0.008 0.000 2.314 303 Y HA -0.054 4.496 4.550 0.000 0.000 0.293 303 Y C 2.484 178.327 175.900 -0.094 0.000 1.129 303 Y CA 0.652 58.715 58.100 -0.062 0.000 1.201 303 Y CB -0.592 37.877 38.460 0.015 0.000 0.999 303 Y HN 0.218 nan 8.280 nan 0.000 0.541 304 L N -1.132 120.144 121.223 0.088 0.000 2.109 304 L HA -0.216 4.124 4.340 0.000 0.000 0.207 304 L C 2.317 179.169 176.870 -0.030 0.000 1.086 304 L CA 1.167 56.017 54.840 0.018 0.000 0.760 304 L CB -0.516 41.551 42.059 0.014 0.000 0.910 304 L HN 0.195 nan 8.230 nan 0.000 0.437 305 M N -0.790 118.771 119.600 -0.065 0.000 2.229 305 M HA -0.193 4.287 4.480 0.000 0.000 0.264 305 M C 2.368 178.596 176.300 -0.120 0.000 1.063 305 M CA 1.377 56.612 55.300 -0.108 0.000 1.114 305 M CB -0.438 32.061 32.600 -0.168 0.000 1.387 305 M HN 0.172 nan 8.290 nan 0.000 0.420 306 R N 0.629 121.043 120.500 -0.143 0.000 2.193 306 R HA -0.071 4.269 4.340 0.000 0.000 0.229 306 R C 1.445 177.700 176.300 -0.076 0.000 1.110 306 R CA 1.314 57.339 56.100 -0.126 0.000 0.988 306 R CB 0.009 30.235 30.300 -0.123 0.000 0.871 306 R HN 0.323 nan 8.270 nan 0.000 0.458 307 A N 0.156 122.939 122.820 -0.061 0.000 2.423 307 A HA 0.097 4.417 4.320 0.000 0.000 0.246 307 A C 0.329 177.887 177.584 -0.042 0.000 1.278 307 A CA 0.137 52.144 52.037 -0.050 0.000 0.903 307 A CB -0.010 18.961 19.000 -0.049 0.000 0.997 307 A HN 0.556 nan 8.150 nan 0.000 0.510 308 N N -1.220 117.453 118.700 -0.045 0.000 2.754 308 N HA -0.141 4.599 4.740 0.000 0.000 0.248 308 N C -0.864 174.629 175.510 -0.027 0.000 1.093 308 N CA 0.898 53.926 53.050 -0.036 0.000 0.699 308 N CB -1.715 36.756 38.487 -0.027 0.000 1.016 308 N HN 0.182 nan 8.380 nan 0.000 0.552 309 V N 0.719 120.616 119.914 -0.029 0.000 2.427 309 V HA 0.415 4.535 4.120 0.000 0.000 0.286 309 V C 0.851 176.936 176.094 -0.014 0.000 1.034 309 V CA -0.440 61.848 62.300 -0.020 0.000 0.893 309 V CB 1.756 33.568 31.823 -0.019 0.000 0.982 309 V HN 0.232 nan 8.190 nan 0.000 0.452 310 T N 4.727 119.277 114.554 -0.007 0.000 2.817 310 T HA 0.635 4.985 4.350 0.000 0.000 0.293 310 T C 0.096 174.797 174.700 0.002 0.000 0.964 310 T CA -0.059 62.042 62.100 0.001 0.000 1.085 310 T CB 1.154 70.025 68.868 0.006 0.000 0.921 310 T HN 0.937 nan 8.240 nan 0.000 0.502 311 A N 3.831 126.655 122.820 0.007 0.000 2.365 311 A HA 0.852 5.172 4.320 0.000 0.000 0.318 311 A C -0.790 176.797 177.584 0.005 0.000 1.091 311 A CA -0.755 51.286 52.037 0.007 0.000 0.763 311 A CB 0.916 19.923 19.000 0.012 0.000 1.248 311 A HN 0.834 nan 8.150 nan 0.000 0.442 312 I N 2.202 122.773 120.570 0.001 0.000 2.478 312 I HA 0.410 4.580 4.170 0.000 0.000 0.287 312 I C 0.126 176.241 176.117 -0.002 0.000 1.042 312 I CA -0.610 60.688 61.300 -0.004 0.000 1.067 312 I CB 2.063 40.058 38.000 -0.008 0.000 1.233 312 I HN 0.948 nan 8.210 nan 0.000 0.431 313 R N 5.247 125.745 120.500 -0.003 0.000 2.674 313 R HA 0.659 4.999 4.340 0.000 0.000 0.266 313 R C -0.127 176.170 176.300 -0.005 0.000 1.016 313 R CA -0.712 55.389 56.100 0.001 0.000 1.062 313 R CB 0.823 31.127 30.300 0.006 0.000 1.142 313 R HN 0.423 nan 8.270 nan 0.000 0.517 314 R N -0.569 119.930 120.500 -0.001 0.000 3.416 314 R HA -0.111 4.229 4.340 0.000 0.000 0.263 314 R C -0.766 175.529 176.300 -0.009 0.000 1.053 314 R CA 0.491 56.588 56.100 -0.004 0.000 0.705 314 R CB -2.580 27.717 30.300 -0.006 0.000 1.124 314 R HN 0.535 nan 8.270 nan 0.000 0.444 315 V N 1.326 121.235 119.914 -0.008 0.000 2.732 315 V HA 0.167 4.287 4.120 0.000 0.000 0.297 315 V C 1.557 177.647 176.094 -0.007 0.000 1.060 315 V CA -0.272 62.022 62.300 -0.011 0.000 1.038 315 V CB 1.117 32.934 31.823 -0.010 0.000 1.003 315 V HN 0.213 nan 8.190 nan 0.000 0.481 316 R N 2.419 122.914 120.500 -0.008 0.000 2.694 316 R HA 0.142 4.482 4.340 0.000 0.000 0.268 316 R C 1.388 177.686 176.300 -0.003 0.000 1.061 316 R CA -0.391 55.706 56.100 -0.005 0.000 1.133 316 R CB 0.582 30.880 30.300 -0.004 0.000 1.020 316 R HN 0.649 nan 8.270 nan 0.000 0.475 317 K N 0.912 121.312 120.400 -0.001 0.000 2.063 317 K HA -0.187 4.133 4.320 0.000 0.000 0.208 317 K C 1.749 178.349 176.600 0.000 0.000 1.048 317 K CA 2.195 58.482 56.287 0.000 0.000 0.928 317 K CB -0.132 32.368 32.500 0.001 0.000 0.713 317 K HN 0.807 nan 8.250 nan 0.000 0.442 318 T N -0.474 114.080 114.554 0.000 0.000 2.684 318 T HA -0.169 4.181 4.350 0.000 0.000 0.267 318 T C 1.482 176.182 174.700 0.000 0.000 1.036 318 T CA 1.603 63.704 62.100 0.001 0.000 1.148 318 T CB -0.528 68.341 68.868 0.002 0.000 0.863 318 T HN 0.185 nan 8.240 nan 0.000 0.436 319 D N 1.355 121.754 120.400 -0.002 0.000 2.117 319 D HA -0.072 4.568 4.640 0.000 0.000 0.197 319 D C 2.231 178.529 176.300 -0.003 0.000 0.987 319 D CA 0.998 54.995 54.000 -0.004 0.000 0.829 319 D CB -0.673 40.122 40.800 -0.008 0.000 0.961 319 D HN 0.319 nan 8.370 nan 0.000 0.460 320 N N 0.888 119.586 118.700 -0.003 0.000 2.149 320 N HA -0.121 4.619 4.740 0.000 0.000 0.188 320 N C 1.378 176.888 175.510 -0.000 0.000 1.019 320 N CA 0.814 53.863 53.050 -0.002 0.000 0.857 320 N CB -0.206 38.280 38.487 -0.001 0.000 0.997 320 N HN 0.114 nan 8.380 nan 0.000 0.426 321 N N 0.366 119.067 118.700 0.000 0.000 2.188 321 N HA -0.056 4.684 4.740 0.000 0.000 0.184 321 N C 1.552 177.064 175.510 0.002 0.000 1.018 321 N CA 0.685 53.736 53.050 0.001 0.000 0.858 321 N CB -0.044 38.444 38.487 0.002 0.000 0.989 321 N HN 0.376 nan 8.380 nan 0.000 0.426 322 R N 0.579 121.080 120.500 0.002 0.000 2.092 322 R HA 0.053 4.393 4.340 0.000 0.000 0.231 322 R C 2.259 178.561 176.300 0.004 0.000 1.119 322 R CA 0.719 56.821 56.100 0.003 0.000 0.970 322 R CB -0.197 30.105 30.300 0.003 0.000 0.864 322 R HN 0.241 nan 8.270 nan 0.000 0.440 323 I N 0.666 121.237 120.570 0.002 0.000 2.252 323 I HA -0.234 3.936 4.170 0.000 0.000 0.245 323 I C 2.620 178.739 176.117 0.003 0.000 1.102 323 I CA 1.065 62.367 61.300 0.003 0.000 1.385 323 I CB -0.432 37.568 38.000 0.000 0.000 1.064 323 I HN 0.175 nan 8.210 nan 0.000 0.414 324 A N 0.929 123.750 122.820 0.002 0.000 1.883 324 A HA -0.279 4.041 4.320 0.000 0.000 0.217 324 A C 2.348 179.934 177.584 0.002 0.000 1.186 324 A CA 2.093 54.131 52.037 0.001 0.000 0.624 324 A CB -0.534 18.466 19.000 0.001 0.000 0.822 324 A HN 0.288 nan 8.150 nan 0.000 0.444 325 R N -0.019 120.483 120.500 0.003 0.000 2.090 325 R HA 0.080 4.420 4.340 0.000 0.000 0.228 325 R C 2.125 178.428 176.300 0.006 0.000 1.110 325 R CA 1.753 57.856 56.100 0.004 0.000 0.973 325 R CB -0.873 29.430 30.300 0.005 0.000 0.869 325 R HN 0.388 nan 8.270 nan 0.000 0.440 326 A N -0.228 122.596 122.820 0.007 0.000 1.898 326 A HA -0.152 4.168 4.320 0.000 0.000 0.216 326 A C 2.343 179.932 177.584 0.007 0.000 1.181 326 A CA 1.556 53.599 52.037 0.010 0.000 0.620 326 A CB -0.869 18.140 19.000 0.014 0.000 0.819 326 A HN 0.690 nan 8.150 nan 0.000 0.442 327 C N -3.538 115.765 119.300 0.005 0.000 3.038 327 C HA 0.591 5.051 4.460 0.000 0.000 0.279 327 C C 1.825 176.815 174.990 -0.000 0.000 1.276 327 C CA 0.264 59.283 59.018 0.001 0.000 1.697 327 C CB -0.337 27.403 27.740 -0.000 0.000 2.032 327 C HN 1.669 nan 8.230 nan 0.000 0.636 328 G N 0.941 109.741 108.800 0.000 0.000 2.179 328 G HA2 0.064 4.024 3.960 0.000 0.000 0.260 328 G HA3 0.064 4.024 3.960 0.000 0.000 0.260 328 G C 0.345 175.244 174.900 -0.002 0.000 0.977 328 G CA 0.359 45.459 45.100 -0.001 0.000 0.641 328 G HN 1.496 nan 8.290 nan 0.000 0.533 329 A N -0.276 122.542 122.820 -0.002 0.000 2.313 329 A HA 0.757 5.077 4.320 0.000 0.000 0.261 329 A C 0.684 178.267 177.584 -0.002 0.000 1.090 329 A CA 0.560 52.595 52.037 -0.003 0.000 0.807 329 A CB 0.437 19.434 19.000 -0.004 0.000 1.055 329 A HN 0.851 nan 8.150 nan 0.000 0.492 330 R N 1.036 121.535 120.500 -0.003 0.000 2.393 330 R HA 0.530 4.870 4.340 0.000 0.000 0.310 330 R C -1.125 175.174 176.300 -0.002 0.000 0.968 330 R CA -0.549 55.550 56.100 -0.002 0.000 0.867 330 R CB 0.585 30.883 30.300 -0.002 0.000 1.124 330 R HN 0.680 nan 8.270 nan 0.000 0.450 331 I N 5.770 126.340 120.570 -0.000 0.000 2.517 331 I HA 0.070 4.240 4.170 0.000 0.000 0.285 331 I C 0.413 176.530 176.117 0.001 0.000 1.106 331 I CA -0.249 61.051 61.300 0.001 0.000 1.402 331 I CB 1.056 39.057 38.000 0.002 0.000 1.399 331 I HN 0.392 nan 8.210 nan 0.000 0.535 332 V N 2.838 122.753 119.914 0.001 0.000 2.815 332 V HA 0.470 4.590 4.120 0.000 0.000 0.314 332 V C 0.391 176.488 176.094 0.005 0.000 1.064 332 V CA -0.252 62.050 62.300 0.002 0.000 0.952 332 V CB 2.045 33.868 31.823 -0.001 0.000 1.020 332 V HN 0.747 nan 8.190 nan 0.000 0.439 333 S N 2.545 118.249 115.700 0.008 0.000 2.483 333 S HA 0.329 4.799 4.470 0.000 0.000 0.221 333 S C 0.664 175.274 174.600 0.017 0.000 1.030 333 S CA 0.186 58.394 58.200 0.014 0.000 0.925 333 S CB -0.077 63.132 63.200 0.014 0.000 0.795 333 S HN 0.810 nan 8.310 nan 0.000 0.511 334 R N 1.178 121.686 120.500 0.013 0.000 2.371 334 R HA 0.289 4.629 4.340 0.000 0.000 0.312 334 R C -2.531 173.770 176.300 0.000 0.000 0.980 334 R CA -1.949 54.158 56.100 0.013 0.000 0.867 334 R CB 1.237 31.547 30.300 0.017 0.000 1.163 334 R HN -0.000 nan 8.270 nan 0.000 0.492 335 P HA -0.287 nan 4.420 nan 0.000 0.217 335 P C 0.812 178.097 177.300 -0.025 0.000 1.151 335 P CA 1.422 64.509 63.100 -0.022 0.000 0.849 335 P CB 0.251 31.928 31.700 -0.039 0.000 0.787 336 E N 0.166 120.353 120.200 -0.022 0.000 2.267 336 E HA -0.226 4.124 4.350 0.000 0.000 0.197 336 E C 1.453 178.044 176.600 -0.014 0.000 0.998 336 E CA 1.058 57.446 56.400 -0.020 0.000 0.830 336 E CB -0.844 28.849 29.700 -0.012 0.000 0.751 336 E HN 0.405 nan 8.360 nan 0.000 0.491 337 E N 0.888 121.083 120.200 -0.009 0.000 2.358 337 E HA 0.040 4.390 4.350 0.000 0.000 0.195 337 E C 0.370 176.964 176.600 -0.010 0.000 1.010 337 E CA -0.169 56.227 56.400 -0.007 0.000 0.856 337 E CB -0.013 29.685 29.700 -0.003 0.000 0.795 337 E HN 0.265 nan 8.360 nan 0.000 0.504 338 L N 2.710 123.924 121.223 -0.014 0.000 2.653 338 L HA -0.108 4.232 4.340 0.000 0.000 0.288 338 L C 0.582 177.443 176.870 -0.016 0.000 1.243 338 L CA 0.816 55.647 54.840 -0.015 0.000 0.906 338 L CB -0.054 41.993 42.059 -0.021 0.000 1.154 338 L HN 0.152 nan 8.230 nan 0.000 0.498 339 R N 1.029 121.522 120.500 -0.013 0.000 2.799 339 R HA 0.350 4.690 4.340 0.000 0.000 0.270 339 R C 0.304 176.597 176.300 -0.012 0.000 1.010 339 R CA -0.962 55.130 56.100 -0.013 0.000 0.916 339 R CB 1.009 31.303 30.300 -0.010 0.000 1.228 339 R HN 0.286 nan 8.270 nan 0.000 0.469 340 E N 1.178 121.370 120.200 -0.012 0.000 2.086 340 E HA -0.303 4.047 4.350 0.000 0.000 0.200 340 E C 1.068 177.662 176.600 -0.009 0.000 1.012 340 E CA 2.531 58.924 56.400 -0.011 0.000 0.812 340 E CB -0.373 29.321 29.700 -0.011 0.000 0.743 340 E HN 0.846 nan 8.360 nan 0.000 0.453 341 D N -0.594 119.801 120.400 -0.008 0.000 2.271 341 D HA -0.182 4.458 4.640 0.000 0.000 0.207 341 D C 0.993 177.290 176.300 -0.006 0.000 0.983 341 D CA 1.523 55.519 54.000 -0.006 0.000 0.878 341 D CB -0.139 40.658 40.800 -0.005 0.000 0.920 341 D HN 0.236 nan 8.370 nan 0.000 0.479 342 D N -0.468 119.928 120.400 -0.007 0.000 2.323 342 D HA -0.003 4.637 4.640 0.000 0.000 0.209 342 D C 0.136 176.432 176.300 -0.008 0.000 0.973 342 D CA 0.156 54.152 54.000 -0.007 0.000 0.874 342 D CB 0.403 41.198 40.800 -0.008 0.000 0.930 342 D HN 0.125 nan 8.370 nan 0.000 0.521 343 V N 1.316 121.225 119.914 -0.009 0.000 2.488 343 V HA 0.363 4.483 4.120 0.000 0.000 0.277 343 V C 1.069 177.158 176.094 -0.008 0.000 1.046 343 V CA -0.674 61.620 62.300 -0.010 0.000 0.986 343 V CB 1.209 33.025 31.823 -0.012 0.000 0.989 343 V HN 0.016 nan 8.190 nan 0.000 0.475 344 G N 2.710 111.506 108.800 -0.008 0.000 2.351 344 G HA2 0.429 4.389 3.960 0.000 0.000 0.287 344 G HA3 0.429 4.389 3.960 0.000 0.000 0.287 344 G C 0.702 175.597 174.900 -0.008 0.000 1.159 344 G CA 0.338 45.434 45.100 -0.007 0.000 0.929 344 G HN 0.893 nan 8.290 nan 0.000 0.435 345 T N -0.699 113.851 114.554 -0.008 0.000 3.040 345 T HA 0.187 4.537 4.350 0.000 0.000 0.266 345 T C 1.992 176.688 174.700 -0.008 0.000 1.005 345 T CA 0.690 62.784 62.100 -0.009 0.000 0.906 345 T CB 0.895 69.758 68.868 -0.009 0.000 1.082 345 T HN 0.448 nan 8.240 nan 0.000 0.531 346 G N 1.566 110.363 108.800 -0.005 0.000 2.443 346 G HA2 0.349 4.309 3.960 0.000 0.000 0.219 346 G HA3 0.349 4.309 3.960 0.000 0.000 0.219 346 G C 0.674 175.573 174.900 -0.002 0.000 1.131 346 G CA 0.282 45.381 45.100 -0.003 0.000 0.775 346 G HN 0.834 nan 8.290 nan 0.000 0.547 347 A N -0.127 122.691 122.820 -0.004 0.000 2.290 347 A HA 0.620 4.940 4.320 0.000 0.000 0.310 347 A C 1.339 178.915 177.584 -0.014 0.000 1.202 347 A CA 0.202 52.237 52.037 -0.003 0.000 0.837 347 A CB 1.389 20.390 19.000 0.001 0.000 1.139 347 A HN 0.340 nan 8.150 nan 0.000 0.509 348 G N 0.518 109.309 108.800 -0.015 0.000 2.985 348 G HA2 0.394 4.354 3.960 0.000 0.000 0.209 348 G HA3 0.394 4.354 3.960 0.000 0.000 0.209 348 G C -0.112 174.755 174.900 -0.056 0.000 1.165 348 G CA 0.568 45.652 45.100 -0.028 0.000 0.776 348 G HN 0.738 nan 8.290 nan 0.000 0.541 349 L N -0.298 120.890 121.223 -0.057 0.000 2.549 349 L HA 0.653 4.993 4.340 0.000 0.000 0.259 349 L C -1.723 175.101 176.870 -0.076 0.000 0.934 349 L CA -0.875 53.898 54.840 -0.112 0.000 0.865 349 L CB 2.186 44.175 42.059 -0.117 0.000 1.352 349 L HN -0.039 nan 8.230 nan 0.000 0.410 350 L N 3.855 125.006 121.223 -0.121 0.000 2.362 350 L HA 0.802 5.142 4.340 0.000 0.000 0.275 350 L C -1.217 175.623 176.870 -0.050 0.000 0.998 350 L CA 0.031 54.848 54.840 -0.037 0.000 0.820 350 L CB 1.586 43.630 42.059 -0.025 0.000 1.270 350 L HN 0.854 nan 8.230 nan 0.000 0.415 351 E N 4.473 124.727 120.200 0.090 0.000 2.304 351 E HA 0.417 4.767 4.350 0.000 0.000 0.277 351 E C -1.816 174.952 176.600 0.280 0.000 0.898 351 E CA -0.741 55.767 56.400 0.180 0.000 0.764 351 E CB 1.973 31.809 29.700 0.227 0.000 1.216 351 E HN 0.585 nan 8.360 nan 0.000 0.419 352 I N 3.569 124.292 120.570 0.256 0.000 2.336 352 I HA 0.382 4.552 4.170 0.000 0.000 0.292 352 I C -0.257 176.064 176.117 0.339 0.000 0.991 352 I CA -0.313 61.158 61.300 0.284 0.000 1.227 352 I CB 1.471 39.570 38.000 0.166 0.000 1.366 352 I HN 0.359 nan 8.210 nan 0.000 0.466 353 K N 4.993 125.662 120.400 0.447 0.000 2.371 353 K HA 0.488 4.808 4.320 0.000 0.000 0.251 353 K C -0.795 176.063 176.600 0.430 0.000 0.934 353 K CA -0.863 55.658 56.287 0.390 0.000 0.798 353 K CB 1.486 34.176 32.500 0.317 0.000 1.204 353 K HN 0.417 nan 8.250 nan 0.000 0.427 354 K N 4.522 125.086 120.400 0.273 0.000 2.248 354 K HA 0.345 4.665 4.320 0.000 0.000 0.281 354 K C -0.971 175.690 176.600 0.103 0.000 1.054 354 K CA -0.355 55.952 56.287 0.033 0.000 0.903 354 K CB 0.483 32.850 32.500 -0.222 0.000 1.077 354 K HN 0.550 nan 8.250 nan 0.000 0.474 355 I N 4.960 125.647 120.570 0.196 0.000 2.420 355 I HA 0.259 4.429 4.170 0.000 0.000 0.282 355 I C 0.691 176.879 176.117 0.118 0.000 1.019 355 I CA -0.303 61.076 61.300 0.132 0.000 1.130 355 I CB 1.353 39.378 38.000 0.042 0.000 1.262 355 I HN 1.059 nan 8.210 nan 0.000 0.454 356 G N 5.596 114.419 108.800 0.038 0.000 2.523 356 G HA2 -0.263 3.697 3.960 0.000 0.000 0.271 356 G HA3 -0.263 3.697 3.960 0.000 0.000 0.271 356 G C 0.309 175.201 174.900 -0.013 0.000 1.146 356 G CA 0.319 45.433 45.100 0.024 0.000 0.961 356 G HN 0.540 nan 8.290 nan 0.000 0.549 357 D N 1.960 122.356 120.400 -0.006 0.000 2.360 357 D HA 0.226 4.866 4.640 0.000 0.000 0.210 357 D C 0.715 176.941 176.300 -0.124 0.000 1.047 357 D CA 0.631 54.595 54.000 -0.060 0.000 0.854 357 D CB 0.387 41.171 40.800 -0.026 0.000 0.936 357 D HN 0.427 nan 8.370 nan 0.000 0.514 358 E N 0.174 120.335 120.200 -0.066 0.000 2.212 358 E HA 0.269 4.619 4.350 0.000 0.000 0.270 358 E C -0.649 175.790 176.600 -0.268 0.000 0.956 358 E CA -0.716 55.581 56.400 -0.172 0.000 0.825 358 E CB 1.371 30.974 29.700 -0.161 0.000 1.167 358 E HN 0.008 nan 8.360 nan 0.000 0.400 359 Y N 0.539 120.707 120.300 -0.220 0.000 2.323 359 Y HA 0.367 4.917 4.550 0.000 0.000 0.331 359 Y C -0.270 175.375 175.900 -0.425 0.000 1.092 359 Y CA -0.293 57.734 58.100 -0.121 0.000 1.150 359 Y CB 0.799 39.212 38.460 -0.078 0.000 1.200 359 Y HN 0.300 nan 8.280 nan 0.000 0.472 360 F N 0.344 120.412 119.950 0.197 0.000 2.556 360 F HA 0.429 4.956 4.527 -0.000 0.000 0.314 360 F C -0.106 175.708 175.800 0.024 0.000 1.106 360 F CA -1.030 56.981 58.000 0.017 0.000 0.911 360 F CB 2.027 40.965 39.000 -0.104 0.000 1.190 360 F HN 0.202 nan 8.300 nan 0.000 0.448 361 T N 3.785 118.359 114.554 0.033 0.000 2.733 361 T HA 0.452 4.802 4.350 0.000 0.000 0.294 361 T C -0.877 173.775 174.700 -0.079 0.000 0.956 361 T CA -0.207 61.922 62.100 0.048 0.000 0.987 361 T CB -0.110 68.767 68.868 0.016 0.000 0.920 361 T HN 0.185 nan 8.240 nan 0.000 0.470 362 F N 3.366 123.381 119.950 0.108 0.000 2.388 362 F HA 0.515 5.042 4.527 -0.000 0.000 0.358 362 F C 0.373 176.196 175.800 0.038 0.000 1.122 362 F CA -1.011 57.035 58.000 0.076 0.000 1.056 362 F CB 0.867 39.912 39.000 0.075 0.000 1.155 362 F HN 0.359 nan 8.300 nan 0.000 0.461 363 I N 4.079 124.746 120.570 0.161 0.000 2.359 363 I HA 0.355 4.525 4.170 0.000 0.000 0.284 363 I C 0.025 176.201 176.117 0.098 0.000 1.018 363 I CA -0.169 61.186 61.300 0.091 0.000 1.173 363 I CB 1.093 39.119 38.000 0.043 0.000 1.326 363 I HN 0.683 nan 8.210 nan 0.000 0.462 364 T N 0.256 114.859 114.554 0.082 0.000 2.626 364 T HA 0.421 4.771 4.350 0.000 0.000 0.279 364 T C -0.219 174.500 174.700 0.031 0.000 0.983 364 T CA -0.618 61.523 62.100 0.069 0.000 1.059 364 T CB 1.575 70.496 68.868 0.087 0.000 1.396 364 T HN 0.491 nan 8.240 nan 0.000 0.519 365 D N -0.278 120.137 120.400 0.026 0.000 2.828 365 D HA -0.143 4.497 4.640 0.000 0.000 0.241 365 D C -0.442 175.864 176.300 0.010 0.000 1.142 365 D CA -0.075 53.933 54.000 0.013 0.000 0.755 365 D CB -1.741 39.061 40.800 0.003 0.000 1.014 365 D HN 0.862 nan 8.370 nan 0.000 0.420 366 c N 2.244 120.853 118.600 0.015 0.000 2.629 366 c HA 0.136 4.706 4.570 0.000 0.000 0.410 366 c C 2.090 176.184 174.090 0.007 0.000 1.339 366 c CA -0.415 55.921 56.329 0.011 0.000 1.810 366 c CB 0.735 43.254 42.510 0.015 0.000 2.549 366 c HN 0.485 nan 8.230 nan 0.000 0.589 367 K N 1.328 121.731 120.400 0.004 0.000 2.057 367 K HA -0.128 4.192 4.320 0.000 0.000 0.206 367 K C 0.734 177.336 176.600 0.003 0.000 1.050 367 K CA 1.149 57.437 56.287 0.003 0.000 0.935 367 K CB 0.007 32.507 32.500 0.001 0.000 0.715 367 K HN 0.762 nan 8.250 nan 0.000 0.439 368 D N 0.967 121.370 120.400 0.004 0.000 2.336 368 D HA 0.033 4.673 4.640 0.000 0.000 0.249 368 D C -1.694 174.609 176.300 0.006 0.000 1.213 368 D CA -2.285 51.718 54.000 0.004 0.000 0.870 368 D CB 1.498 42.300 40.800 0.004 0.000 1.076 368 D HN 0.072 nan 8.370 nan 0.000 0.483 369 P HA -0.097 nan 4.420 nan 0.000 0.231 369 P C 0.302 177.606 177.300 0.007 0.000 1.158 369 P CA 0.725 63.829 63.100 0.006 0.000 0.763 369 P CB 0.348 32.051 31.700 0.005 0.000 0.805 370 K N -0.894 119.510 120.400 0.006 0.000 2.373 370 K HA 0.331 4.651 4.320 0.000 0.000 0.202 370 K C 1.665 178.269 176.600 0.007 0.000 1.025 370 K CA 0.110 56.400 56.287 0.006 0.000 1.115 370 K CB 0.452 32.955 32.500 0.005 0.000 0.858 370 K HN -0.001 nan 8.250 nan 0.000 0.525 371 A N 0.435 123.260 122.820 0.008 0.000 1.997 371 A HA 0.072 4.392 4.320 0.000 0.000 0.212 371 A C 0.810 178.401 177.584 0.011 0.000 1.178 371 A CA 0.367 52.409 52.037 0.009 0.000 0.698 371 A CB 0.144 19.149 19.000 0.008 0.000 0.842 371 A HN 0.272 nan 8.150 nan 0.000 0.458 372 c N -0.290 118.318 118.600 0.014 0.000 2.614 372 c HA 0.691 5.261 4.570 0.000 0.000 0.320 372 c C 0.728 174.830 174.090 0.019 0.000 1.200 372 c CA -0.312 56.028 56.329 0.018 0.000 1.700 372 c CB 1.352 43.877 42.510 0.024 0.000 2.275 372 c HN 0.583 nan 8.230 nan 0.000 0.492 373 T N -0.955 113.612 114.554 0.022 0.000 2.897 373 T HA 0.662 5.012 4.350 0.000 0.000 0.278 373 T C -0.265 174.452 174.700 0.028 0.000 0.981 373 T CA -0.554 61.558 62.100 0.021 0.000 0.973 373 T CB 0.493 69.373 68.868 0.018 0.000 1.092 373 T HN 0.491 nan 8.240 nan 0.000 0.543 374 I N 1.963 122.548 120.570 0.025 0.000 2.396 374 I HA 0.139 4.309 4.170 0.000 0.000 0.289 374 I C 0.964 177.104 176.117 0.038 0.000 1.056 374 I CA -0.370 60.947 61.300 0.029 0.000 1.365 374 I CB 0.661 38.672 38.000 0.019 0.000 1.407 374 I HN 0.590 nan 8.210 nan 0.000 0.509 375 L N 6.516 127.773 121.223 0.057 0.000 2.185 375 L HA 0.244 4.584 4.340 0.000 0.000 0.198 375 L C 0.258 177.166 176.870 0.064 0.000 1.079 375 L CA 0.778 55.667 54.840 0.082 0.000 0.780 375 L CB 0.044 42.201 42.059 0.163 0.000 0.955 375 L HN 0.430 nan 8.230 nan 0.000 0.462 376 L N -0.824 120.429 121.223 0.050 0.000 2.371 376 L HA 0.714 5.054 4.340 0.000 0.000 0.262 376 L C -0.256 176.617 176.870 0.005 0.000 1.006 376 L CA -0.658 54.194 54.840 0.019 0.000 0.818 376 L CB 1.847 43.906 42.059 -0.001 0.000 1.354 376 L HN -0.065 nan 8.230 nan 0.000 0.415 377 R N 0.871 121.370 120.500 -0.002 0.000 2.513 377 R HA 0.817 5.157 4.340 0.000 0.000 0.301 377 R C -0.265 176.028 176.300 -0.011 0.000 0.968 377 R CA -0.070 56.028 56.100 -0.005 0.000 0.872 377 R CB 1.390 31.689 30.300 -0.001 0.000 1.177 377 R HN 0.869 nan 8.270 nan 0.000 0.444 378 G N 0.000 108.792 108.800 -0.013 0.000 5.446 378 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 378 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 378 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 378 G HN 0.000 nan 8.290 nan 0.000 0.925