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 1jb1_1_A DATA FIRST_RESID 135 DATA SEQUENCE ERRSXHGVLV DIYGLGVLIT GDSGVGKSET ALELVQRGHR LIADDRVDVY DATA SEQUENCE QQDEQTIVGA APPILSHLLE IRGLGIIDVX NLFGAGAVRE DTTISLIVHL DATA SEQUENCE ENWTPDXXXX XXXXXXXXQL IFDVPVPKIT VPVKVGRNLA IIIEVAAXNF DATA SEQUENCE RAKSXGYDAT KTFEKNLNHL IEH 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 135 E HA 0.000 nan 4.350 nan 0.000 0.291 135 E C 0.000 176.597 176.600 -0.005 0.000 1.382 135 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 135 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 136 R N -1.487 119.009 120.500 -0.006 0.000 2.810 136 R HA 0.964 5.305 4.340 0.000 0.000 0.266 136 R C -0.647 175.648 176.300 -0.009 0.000 1.061 136 R CA -0.524 55.571 56.100 -0.007 0.000 0.943 136 R CB 1.815 32.111 30.300 -0.007 0.000 1.237 136 R HN 0.851 nan 8.270 nan 0.000 0.459 137 R N 0.245 120.739 120.500 -0.010 0.000 2.747 137 R HA 0.739 5.079 4.340 0.000 0.000 0.272 137 R C -1.105 175.187 176.300 -0.014 0.000 1.032 137 R CA -0.692 55.401 56.100 -0.012 0.000 0.896 137 R CB 1.610 31.902 30.300 -0.013 0.000 1.253 137 R HN 0.631 nan 8.270 nan 0.000 0.461 141 G N -1.389 107.395 108.800 -0.026 0.000 2.612 141 G HA2 0.460 4.421 3.960 0.000 0.000 0.686 141 G HA3 0.460 4.421 3.960 0.000 0.000 0.686 141 G C -0.385 174.500 174.900 -0.025 0.000 1.274 141 G CA 0.052 45.136 45.100 -0.027 0.000 0.849 141 G HN 2.014 nan 8.290 nan 0.000 0.595 142 V N 1.572 121.471 119.914 -0.026 0.000 2.547 142 V HA 0.805 4.925 4.120 0.000 0.000 0.299 142 V C 0.278 176.349 176.094 -0.037 0.000 1.040 142 V CA -1.095 61.189 62.300 -0.026 0.000 0.913 142 V CB 1.515 33.324 31.823 -0.022 0.000 0.992 142 V HN 1.064 nan 8.190 nan 0.000 0.449 143 L N 8.120 129.323 121.223 -0.034 0.000 2.283 143 L HA 0.539 4.880 4.340 0.000 0.000 0.281 143 L C -0.324 176.517 176.870 -0.048 0.000 1.033 143 L CA -0.385 54.428 54.840 -0.044 0.000 0.848 143 L CB 1.354 43.391 42.059 -0.036 0.000 1.226 143 L HN 0.762 nan 8.230 nan 0.000 0.429 144 V N 1.121 120.993 119.914 -0.069 0.000 3.109 144 V HA 0.597 4.717 4.120 0.000 0.000 0.317 144 V C -0.588 175.447 176.094 -0.099 0.000 1.074 144 V CA -0.765 61.487 62.300 -0.079 0.000 1.033 144 V CB 2.046 33.811 31.823 -0.097 0.000 1.111 144 V HN 0.687 nan 8.190 nan 0.000 0.458 145 D N 1.116 121.456 120.400 -0.100 0.000 2.471 145 D HA 0.491 5.131 4.640 0.000 0.000 0.245 145 D C -0.821 175.364 176.300 -0.193 0.000 1.116 145 D CA -0.341 53.594 54.000 -0.109 0.000 0.853 145 D CB 0.883 41.652 40.800 -0.052 0.000 1.123 145 D HN 0.642 nan 8.370 nan 0.000 0.540 146 I N 4.462 124.844 120.570 -0.314 0.000 2.362 146 I HA 0.234 4.404 4.170 0.000 0.000 0.289 146 I C -0.021 175.860 176.117 -0.393 0.000 0.994 146 I CA -0.899 59.990 61.300 -0.683 0.000 1.158 146 I CB 0.999 38.493 38.000 -0.843 0.000 1.315 146 I HN 0.478 nan 8.210 nan 0.000 0.451 147 Y N 4.479 124.712 120.300 -0.111 0.000 3.491 147 Y HA -0.284 4.266 4.550 0.001 0.000 0.215 147 Y C 1.579 177.478 175.900 -0.002 0.000 1.219 147 Y CA 0.423 58.518 58.100 -0.009 0.000 1.485 147 Y CB -1.649 36.801 38.460 -0.016 0.000 1.450 147 Y HN 1.018 nan 8.280 nan 0.000 0.603 148 G N -0.211 108.644 108.800 0.090 0.000 2.153 148 G HA2 -0.279 3.681 3.960 0.000 0.000 0.252 148 G HA3 -0.279 3.681 3.960 0.000 0.000 0.252 148 G C -0.400 174.523 174.900 0.039 0.000 0.994 148 G CA 0.162 45.298 45.100 0.061 0.000 0.698 148 G HN 0.442 nan 8.290 nan 0.000 0.521 149 L N 1.515 122.739 121.223 0.002 0.000 2.298 149 L HA 0.724 5.064 4.340 0.000 0.000 0.284 149 L C 0.899 177.705 176.870 -0.107 0.000 1.013 149 L CA -0.031 54.788 54.840 -0.036 0.000 0.824 149 L CB 1.202 43.245 42.059 -0.026 0.000 1.221 149 L HN 0.306 nan 8.230 nan 0.000 0.418 150 G N 5.140 113.882 108.800 -0.096 0.000 2.346 150 G HA2 0.434 4.394 3.960 0.000 0.000 0.275 150 G HA3 0.434 4.394 3.960 0.000 0.000 0.275 150 G C -0.743 174.066 174.900 -0.151 0.000 1.190 150 G CA -0.173 44.865 45.100 -0.105 0.000 1.015 150 G HN 0.448 nan 8.290 nan 0.000 0.441 151 V N 4.895 124.720 119.914 -0.149 0.000 2.487 151 V HA 0.334 4.454 4.120 0.000 0.000 0.298 151 V C -0.013 176.011 176.094 -0.116 0.000 1.028 151 V CA -0.994 61.210 62.300 -0.159 0.000 0.860 151 V CB 1.849 33.563 31.823 -0.182 0.000 0.991 151 V HN 0.647 nan 8.190 nan 0.000 0.427 152 L N 6.825 127.987 121.223 -0.102 0.000 2.277 152 L HA 0.568 4.908 4.340 0.000 0.000 0.284 152 L C -0.440 176.391 176.870 -0.065 0.000 1.028 152 L CA -0.190 54.604 54.840 -0.076 0.000 0.835 152 L CB 0.949 42.967 42.059 -0.068 0.000 1.215 152 L HN 0.588 nan 8.230 nan 0.000 0.425 153 I N 4.920 125.456 120.570 -0.056 0.000 2.416 153 I HA 0.176 4.347 4.170 0.000 0.000 0.288 153 I C 0.742 176.843 176.117 -0.025 0.000 1.051 153 I CA 0.037 61.314 61.300 -0.039 0.000 1.375 153 I CB 1.330 39.306 38.000 -0.040 0.000 1.407 153 I HN 0.593 nan 8.210 nan 0.000 0.516 154 T N 2.012 116.563 114.554 -0.006 0.000 2.916 154 T HA 0.922 5.272 4.350 0.000 0.000 0.292 154 T C -0.261 174.489 174.700 0.083 0.000 1.064 154 T CA -0.865 61.227 62.100 -0.014 0.000 1.011 154 T CB 2.257 71.065 68.868 -0.100 0.000 1.152 154 T HN 1.048 nan 8.240 nan 0.000 0.510 155 G N 0.797 109.632 108.800 0.058 0.000 2.301 155 G HA2 0.354 4.315 3.960 0.000 0.000 0.290 155 G HA3 0.354 4.315 3.960 0.000 0.000 0.290 155 G C -1.503 173.441 174.900 0.074 0.000 1.669 155 G CA -1.094 44.103 45.100 0.161 0.000 0.945 155 G HN 0.827 nan 8.290 nan 0.000 0.710 156 D N 0.879 121.332 120.400 0.089 0.000 2.730 156 D HA 0.212 4.852 4.640 0.000 0.000 0.225 156 D C 1.317 177.631 176.300 0.025 0.000 1.107 156 D CA 1.261 55.288 54.000 0.045 0.000 0.837 156 D CB 0.958 41.786 40.800 0.047 0.000 1.171 156 D HN 0.557 nan 8.370 nan 0.000 0.498 157 S N 1.126 116.834 115.700 0.014 0.000 2.553 157 S HA 0.194 4.664 4.470 0.000 0.000 0.293 157 S C 1.638 176.242 174.600 0.007 0.000 1.296 157 S CA 0.962 59.167 58.200 0.008 0.000 1.046 157 S CB 0.261 63.464 63.200 0.005 0.000 0.810 157 S HN 0.778 nan 8.310 nan 0.000 0.505 158 G N 2.333 111.136 108.800 0.004 0.000 2.267 158 G HA2 -0.288 3.673 3.960 0.000 0.000 0.257 158 G HA3 -0.288 3.673 3.960 0.000 0.000 0.257 158 G C 0.943 175.843 174.900 -0.001 0.000 0.998 158 G CA 0.529 45.631 45.100 0.003 0.000 0.620 158 G HN 1.161 nan 8.290 nan 0.000 0.529 159 V N 0.848 120.761 119.914 -0.001 0.000 2.490 159 V HA 0.353 4.473 4.120 0.000 0.000 0.250 159 V C 1.924 178.008 176.094 -0.016 0.000 1.061 159 V CA 3.365 65.659 62.300 -0.011 0.000 1.064 159 V CB -0.248 31.570 31.823 -0.009 0.000 0.670 159 V HN 2.380 nan 8.190 nan 0.000 0.461 160 G N -0.460 108.334 108.800 -0.010 0.000 2.468 160 G HA2 -0.143 3.817 3.960 0.000 0.000 0.143 160 G HA3 -0.143 3.817 3.960 0.000 0.000 0.143 160 G C 0.284 175.176 174.900 -0.015 0.000 1.065 160 G CA 0.259 45.352 45.100 -0.012 0.000 0.776 160 G HN 0.467 nan 8.290 nan 0.000 0.486 161 K N 0.016 120.410 120.400 -0.010 0.000 2.128 161 K HA 0.120 4.440 4.320 0.000 0.000 0.202 161 K C 2.515 179.106 176.600 -0.014 0.000 1.050 161 K CA 1.269 57.548 56.287 -0.014 0.000 0.966 161 K CB -0.076 32.418 32.500 -0.009 0.000 0.759 161 K HN 0.230 nan 8.250 nan 0.000 0.454 162 S N 1.593 117.288 115.700 -0.007 0.000 2.368 162 S HA -0.112 4.358 4.470 0.000 0.000 0.224 162 S C 1.766 176.366 174.600 -0.001 0.000 1.029 162 S CA 1.405 59.603 58.200 -0.003 0.000 0.988 162 S CB -0.132 63.071 63.200 0.004 0.000 0.838 162 S HN 0.259 nan 8.310 nan 0.000 0.462 163 E N 0.823 121.022 120.200 -0.001 0.000 2.051 163 E HA -0.102 4.248 4.350 0.000 0.000 0.192 163 E C 2.321 178.916 176.600 -0.009 0.000 0.991 163 E CA 1.454 57.855 56.400 0.001 0.000 0.799 163 E CB -0.791 28.909 29.700 0.000 0.000 0.748 163 E HN 0.414 nan 8.360 nan 0.000 0.449 164 T N -0.332 114.212 114.554 -0.017 0.000 2.788 164 T HA -0.145 4.205 4.350 0.000 0.000 0.268 164 T C 1.825 176.504 174.700 -0.034 0.000 1.044 164 T CA 1.520 63.604 62.100 -0.026 0.000 1.139 164 T CB -0.301 68.548 68.868 -0.031 0.000 0.867 164 T HN 0.223 nan 8.240 nan 0.000 0.454 165 A N 1.159 123.960 122.820 -0.033 0.000 2.067 165 A HA 0.168 4.489 4.320 0.000 0.000 0.219 165 A C 2.327 179.880 177.584 -0.052 0.000 1.158 165 A CA 0.968 52.979 52.037 -0.042 0.000 0.661 165 A CB -0.665 18.314 19.000 -0.035 0.000 0.801 165 A HN 0.572 nan 8.150 nan 0.000 0.452 166 L N -0.495 120.707 121.223 -0.035 0.000 2.131 166 L HA -0.075 4.265 4.340 0.000 0.000 0.206 166 L C 2.207 179.025 176.870 -0.085 0.000 1.087 166 L CA 2.254 57.072 54.840 -0.036 0.000 0.767 166 L CB -0.517 41.555 42.059 0.022 0.000 0.917 166 L HN 0.652 nan 8.230 nan 0.000 0.441 167 E N -0.071 120.093 120.200 -0.061 0.000 2.107 167 E HA -0.188 4.162 4.350 0.000 0.000 0.191 167 E C 2.392 178.928 176.600 -0.108 0.000 0.982 167 E CA 0.603 56.961 56.400 -0.071 0.000 0.809 167 E CB 0.064 29.742 29.700 -0.036 0.000 0.756 167 E HN 0.530 nan 8.360 nan 0.000 0.459 168 L N 0.351 121.528 121.223 -0.077 0.000 2.083 168 L HA -0.165 4.176 4.340 0.000 0.000 0.209 168 L C 2.477 179.274 176.870 -0.121 0.000 1.083 168 L CA 0.665 55.490 54.840 -0.024 0.000 0.752 168 L CB -0.247 41.816 42.059 0.006 0.000 0.899 168 L HN 0.111 nan 8.230 nan 0.000 0.433 169 V N -0.616 119.171 119.914 -0.211 0.000 2.379 169 V HA -0.249 3.871 4.120 0.000 0.000 0.245 169 V C 2.453 178.176 176.094 -0.617 0.000 1.044 169 V CA 1.529 63.616 62.300 -0.356 0.000 1.036 169 V CB -0.473 31.127 31.823 -0.372 0.000 0.664 169 V HN 0.497 nan 8.190 nan 0.000 0.453 170 Q N 0.511 119.914 119.800 -0.662 0.000 2.226 170 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 170 Q C 2.111 177.896 176.000 -0.358 0.000 0.975 170 Q CA 1.404 56.807 55.803 -0.666 0.000 0.866 170 Q CB -0.143 28.413 28.738 -0.304 0.000 0.915 170 Q HN 0.508 nan 8.270 nan 0.000 0.440 171 R N -1.297 119.012 120.500 -0.318 0.000 2.335 171 R HA 0.057 4.398 4.340 0.000 0.000 0.223 171 R C 0.758 176.772 176.300 -0.476 0.000 0.940 171 R CA 0.585 56.502 56.100 -0.304 0.000 1.086 171 R CB 0.035 30.191 30.300 -0.240 0.000 1.073 171 R HN 0.451 nan 8.270 nan 0.000 0.504 172 G N -0.102 108.439 108.800 -0.432 0.000 2.175 172 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 172 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 172 G C -0.146 174.522 174.900 -0.388 0.000 0.982 172 G CA -0.230 44.639 45.100 -0.383 0.000 0.641 172 G HN 0.364 nan 8.290 nan 0.000 0.527 173 H N 0.240 119.201 119.070 -0.181 0.000 2.495 173 H HA 0.581 5.137 4.556 0.000 0.000 0.350 173 H C 0.816 176.051 175.328 -0.155 0.000 1.202 173 H CA -0.298 55.642 56.048 -0.181 0.000 1.322 173 H CB 0.657 30.278 29.762 -0.236 0.000 1.544 173 H HN 0.287 nan 8.280 nan 0.000 0.565 174 R N 1.081 121.593 120.500 0.021 0.000 2.312 174 R HA 0.274 4.614 4.340 0.000 0.000 0.311 174 R C -0.334 175.947 176.300 -0.031 0.000 1.004 174 R CA -0.907 55.180 56.100 -0.022 0.000 0.902 174 R CB 1.183 31.476 30.300 -0.011 0.000 1.073 174 R HN 0.243 nan 8.270 nan 0.000 0.457 175 L N 3.392 124.596 121.223 -0.032 0.000 2.312 175 L HA 0.276 4.616 4.340 0.000 0.000 0.281 175 L C -0.019 176.852 176.870 0.003 0.000 1.070 175 L CA 0.360 55.188 54.840 -0.020 0.000 0.805 175 L CB 1.029 43.081 42.059 -0.011 0.000 1.174 175 L HN 0.683 nan 8.230 nan 0.000 0.434 176 I N 3.607 124.179 120.570 0.002 0.000 3.366 176 I HA 0.519 4.689 4.170 0.000 0.000 0.267 176 I C 0.244 176.375 176.117 0.022 0.000 1.149 176 I CA 0.766 62.076 61.300 0.016 0.000 1.436 176 I CB 0.194 38.193 38.000 -0.002 0.000 1.379 176 I HN 0.695 nan 8.210 nan 0.000 0.460 177 A N -0.037 122.787 122.820 0.007 0.000 2.488 177 A HA 0.641 4.961 4.320 0.000 0.000 0.298 177 A C -1.749 175.836 177.584 0.001 0.000 1.044 177 A CA -0.402 51.639 52.037 0.007 0.000 0.693 177 A CB 1.252 20.251 19.000 -0.002 0.000 1.272 177 A HN 0.112 nan 8.150 nan 0.000 0.402 178 D N 1.209 121.613 120.400 0.006 0.000 2.481 178 D HA 0.556 5.196 4.640 0.000 0.000 0.244 178 D C 0.253 176.554 176.300 0.000 0.000 1.057 178 D CA 0.353 54.354 54.000 0.003 0.000 0.848 178 D CB 1.164 41.971 40.800 0.012 0.000 1.388 178 D HN 0.459 nan 8.370 nan 0.000 0.475 179 D N 0.698 121.095 120.400 -0.004 0.000 3.031 179 D HA -0.223 4.417 4.640 0.000 0.000 0.180 179 D C -0.015 176.279 176.300 -0.009 0.000 1.571 179 D CA 1.220 55.217 54.000 -0.006 0.000 2.057 179 D CB -0.358 40.441 40.800 -0.001 0.000 1.356 179 D HN 0.481 nan 8.370 nan 0.000 0.442 180 R N 0.416 120.910 120.500 -0.009 0.000 2.538 180 R HA 0.556 4.896 4.340 0.000 0.000 0.292 180 R C -1.506 174.787 176.300 -0.012 0.000 1.008 180 R CA -0.429 55.664 56.100 -0.012 0.000 0.896 180 R CB 1.944 32.239 30.300 -0.009 0.000 1.187 180 R HN -0.035 nan 8.270 nan 0.000 0.440 181 V N 3.114 123.018 119.914 -0.016 0.000 2.604 181 V HA 0.335 4.455 4.120 0.000 0.000 0.305 181 V C -0.725 175.359 176.094 -0.016 0.000 1.043 181 V CA -0.940 61.350 62.300 -0.016 0.000 0.888 181 V CB 2.128 33.938 31.823 -0.022 0.000 0.995 181 V HN 0.624 nan 8.190 nan 0.000 0.429 182 D N 3.280 123.672 120.400 -0.013 0.000 2.443 182 D HA 0.388 5.028 4.640 0.000 0.000 0.221 182 D C -0.040 176.252 176.300 -0.013 0.000 1.097 182 D CA -0.008 53.984 54.000 -0.013 0.000 0.865 182 D CB 1.678 42.472 40.800 -0.010 0.000 1.034 182 D HN 0.511 nan 8.370 nan 0.000 0.511 183 V N -0.630 119.276 119.914 -0.014 0.000 2.567 183 V HA 0.806 4.926 4.120 0.000 0.000 0.289 183 V C -0.310 175.777 176.094 -0.011 0.000 1.049 183 V CA -0.556 61.736 62.300 -0.014 0.000 0.969 183 V CB 0.569 32.382 31.823 -0.017 0.000 0.995 183 V HN 0.491 nan 8.190 nan 0.000 0.471 184 Y N 3.000 123.294 120.300 -0.009 0.000 2.475 184 Y HA 0.596 5.146 4.550 0.000 0.000 0.343 184 Y C 0.046 175.943 175.900 -0.005 0.000 1.068 184 Y CA -0.785 57.312 58.100 -0.006 0.000 1.307 184 Y CB 0.376 38.833 38.460 -0.005 0.000 1.097 184 Y HN 1.016 nan 8.280 nan 0.000 0.530 185 Q N 2.459 122.256 119.800 -0.004 0.000 2.320 185 Q HA -0.069 4.272 4.340 0.000 0.000 0.311 185 Q C 1.193 177.193 176.000 -0.000 0.000 1.083 185 Q CA 1.034 56.835 55.803 -0.002 0.000 1.001 185 Q CB 0.961 29.698 28.738 -0.002 0.000 1.074 185 Q HN 1.016 nan 8.270 nan 0.000 0.379 186 Q N 3.202 123.003 119.800 0.002 0.000 2.084 186 Q HA -0.058 4.282 4.340 0.000 0.000 0.194 186 Q C -0.168 175.835 176.000 0.005 0.000 0.969 186 Q CA 0.894 56.699 55.803 0.003 0.000 0.829 186 Q CB 0.522 29.263 28.738 0.005 0.000 0.904 186 Q HN 0.699 nan 8.270 nan 0.000 0.464 187 D N -0.863 119.541 120.400 0.006 0.000 2.607 187 D HA 0.060 4.701 4.640 0.000 0.000 0.253 187 D C -0.061 176.243 176.300 0.007 0.000 1.171 187 D CA -0.317 53.687 54.000 0.007 0.000 1.084 187 D CB 0.432 41.237 40.800 0.010 0.000 1.203 187 D HN 0.125 nan 8.370 nan 0.000 0.629 188 E N -0.743 119.461 120.200 0.008 0.000 2.481 188 E HA -0.008 4.342 4.350 0.000 0.000 0.198 188 E C 0.041 176.647 176.600 0.010 0.000 1.027 188 E CA 0.309 56.714 56.400 0.007 0.000 0.900 188 E CB 0.342 30.046 29.700 0.007 0.000 0.993 188 E HN 0.173 nan 8.360 nan 0.000 0.482 189 Q N -0.869 118.938 119.800 0.012 0.000 2.126 189 Q HA 0.091 4.432 4.340 0.000 0.000 0.233 189 Q C -0.104 175.908 176.000 0.020 0.000 0.788 189 Q CA 0.224 56.038 55.803 0.017 0.000 0.968 189 Q CB 1.589 30.339 28.738 0.020 0.000 1.163 189 Q HN 0.075 nan 8.270 nan 0.000 0.471 190 T N -1.360 113.203 114.554 0.015 0.000 2.815 190 T HA 0.744 5.095 4.350 0.000 0.000 0.289 190 T C -0.501 174.203 174.700 0.007 0.000 1.000 190 T CA -0.558 61.551 62.100 0.014 0.000 0.958 190 T CB 0.560 69.437 68.868 0.016 0.000 0.944 190 T HN 0.090 nan 8.240 nan 0.000 0.442 191 I N 3.548 124.120 120.570 0.003 0.000 2.562 191 I HA 0.624 4.794 4.170 0.000 0.000 0.301 191 I C -0.480 175.633 176.117 -0.007 0.000 1.003 191 I CA -1.295 60.003 61.300 -0.004 0.000 1.127 191 I CB 2.224 40.219 38.000 -0.009 0.000 1.304 191 I HN 0.443 nan 8.210 nan 0.000 0.446 192 V N 3.592 123.502 119.914 -0.007 0.000 2.769 192 V HA 0.797 4.918 4.120 0.000 0.000 0.312 192 V C 0.203 176.290 176.094 -0.012 0.000 1.061 192 V CA -0.492 61.803 62.300 -0.008 0.000 0.931 192 V CB 1.904 33.725 31.823 -0.003 0.000 1.010 192 V HN 0.907 nan 8.190 nan 0.000 0.433 193 G N 1.211 110.003 108.800 -0.014 0.000 2.563 193 G HA2 0.906 4.866 3.960 0.000 0.000 0.302 193 G HA3 0.906 4.866 3.960 0.000 0.000 0.302 193 G C -1.071 173.822 174.900 -0.010 0.000 1.301 193 G CA -0.116 44.975 45.100 -0.015 0.000 0.965 193 G HN 1.232 nan 8.290 nan 0.000 0.480 194 A N -0.464 122.351 122.820 -0.008 0.000 2.599 194 A HA 0.952 5.272 4.320 0.000 0.000 0.290 194 A C -0.385 177.197 177.584 -0.004 0.000 1.101 194 A CA -0.040 51.995 52.037 -0.003 0.000 0.674 194 A CB 0.999 19.998 19.000 -0.001 0.000 1.277 194 A HN 2.198 nan 8.150 nan 0.000 0.419 195 A N 0.576 123.397 122.820 0.001 0.000 2.293 195 A HA 0.801 5.122 4.320 0.000 0.000 0.302 195 A C -2.678 174.902 177.584 -0.007 0.000 1.119 195 A CA -1.595 50.442 52.037 -0.000 0.000 0.823 195 A CB -0.218 18.788 19.000 0.010 0.000 1.097 195 A HN 0.483 nan 8.150 nan 0.000 0.491 196 P HA 0.198 nan 4.420 nan 0.000 0.271 196 P C -1.945 175.345 177.300 -0.018 0.000 1.216 196 P CA -0.960 62.133 63.100 -0.012 0.000 0.776 196 P CB 0.270 31.964 31.700 -0.010 0.000 0.881 197 P HA -0.271 nan 4.420 nan 0.000 0.222 197 P C 1.324 178.600 177.300 -0.040 0.000 1.159 197 P CA 1.685 64.764 63.100 -0.035 0.000 0.920 197 P CB -0.515 31.167 31.700 -0.030 0.000 0.793 198 I N -3.208 117.345 120.570 -0.027 0.000 2.163 198 I HA -0.216 3.954 4.170 0.000 0.000 0.243 198 I C 2.149 178.254 176.117 -0.019 0.000 1.085 198 I CA 1.751 63.037 61.300 -0.024 0.000 1.347 198 I CB -1.365 36.626 38.000 -0.014 0.000 1.044 198 I HN -0.122 nan 8.210 nan 0.000 0.408 199 L N 1.221 122.437 121.223 -0.011 0.000 2.456 199 L HA -0.031 4.309 4.340 0.000 0.000 0.224 199 L C 1.565 178.441 176.870 0.010 0.000 1.148 199 L CA 0.101 54.942 54.840 0.002 0.000 0.825 199 L CB -0.616 41.446 42.059 0.005 0.000 0.937 199 L HN 0.287 nan 8.230 nan 0.000 0.450 200 S N 0.079 115.767 115.700 -0.021 0.000 2.702 200 S HA -0.161 4.310 4.470 0.000 0.000 0.314 200 S C 0.992 175.614 174.600 0.036 0.000 1.244 200 S CA 0.383 58.556 58.200 -0.044 0.000 1.058 200 S CB -0.444 62.642 63.200 -0.188 0.000 0.783 200 S HN 0.656 nan 8.310 nan 0.000 0.503 201 H N 0.490 119.568 119.070 0.014 0.000 3.366 201 H HA -0.180 4.376 4.556 0.001 0.000 0.233 201 H C -0.217 175.127 175.328 0.027 0.000 1.102 201 H CA 0.760 56.822 56.048 0.023 0.000 1.184 201 H CB -1.563 28.212 29.762 0.022 0.000 1.216 201 H HN 0.458 nan 8.280 nan 0.000 0.317 202 L N 0.812 122.115 121.223 0.133 0.000 2.322 202 L HA 0.715 5.055 4.340 0.000 0.000 0.269 202 L C -0.204 176.703 176.870 0.061 0.000 1.012 202 L CA -0.769 54.120 54.840 0.083 0.000 0.815 202 L CB 2.473 44.565 42.059 0.054 0.000 1.295 202 L HN 0.050 nan 8.230 nan 0.000 0.438 203 L N 1.224 122.479 121.223 0.053 0.000 2.543 203 L HA 0.509 4.849 4.340 0.000 0.000 0.265 203 L C -0.386 176.505 176.870 0.035 0.000 0.945 203 L CA -0.232 54.633 54.840 0.042 0.000 0.869 203 L CB 1.885 43.975 42.059 0.051 0.000 1.294 203 L HN 0.776 nan 8.230 nan 0.000 0.405 204 E N 4.773 124.988 120.200 0.024 0.000 2.277 204 E HA 0.626 4.976 4.350 0.000 0.000 0.274 204 E C -1.014 175.598 176.600 0.019 0.000 1.022 204 E CA -0.366 56.046 56.400 0.019 0.000 0.853 204 E CB 2.665 32.373 29.700 0.013 0.000 1.086 204 E HN 0.632 nan 8.360 nan 0.000 0.397 205 I N 0.655 121.236 120.570 0.018 0.000 2.563 205 I HA 0.592 4.762 4.170 0.000 0.000 0.285 205 I C 0.447 176.572 176.117 0.013 0.000 1.123 205 I CA -0.805 60.505 61.300 0.017 0.000 1.059 205 I CB 1.155 39.169 38.000 0.024 0.000 1.229 205 I HN 0.829 nan 8.210 nan 0.000 0.442 206 R N 4.701 125.207 120.500 0.010 0.000 2.763 206 R HA 0.362 4.703 4.340 0.000 0.000 0.348 206 R C 0.948 177.253 176.300 0.008 0.000 0.826 206 R CA 0.939 57.043 56.100 0.008 0.000 1.109 206 R CB -1.238 29.066 30.300 0.006 0.000 0.889 206 R HN 1.478 nan 8.270 nan 0.000 0.402 207 G N 0.203 109.007 108.800 0.007 0.000 2.480 207 G HA2 -0.171 3.789 3.960 0.000 0.000 0.193 207 G HA3 -0.171 3.789 3.960 0.000 0.000 0.193 207 G C 0.713 175.617 174.900 0.007 0.000 1.004 207 G CA 0.304 45.408 45.100 0.007 0.000 0.696 207 G HN 0.879 nan 8.290 nan 0.000 0.478 208 L N 0.237 121.465 121.223 0.008 0.000 3.174 208 L HA 0.560 4.901 4.340 0.000 0.000 0.283 208 L C 1.569 178.444 176.870 0.007 0.000 1.187 208 L CA 0.187 55.031 54.840 0.007 0.000 1.018 208 L CB 0.366 42.431 42.059 0.010 0.000 1.433 208 L HN 1.139 nan 8.230 nan 0.000 0.593 209 G N 2.090 110.895 108.800 0.009 0.000 2.601 209 G HA2 -0.330 3.631 3.960 0.000 0.000 0.252 209 G HA3 -0.330 3.631 3.960 0.000 0.000 0.252 209 G C -0.129 174.779 174.900 0.013 0.000 1.294 209 G CA 0.047 45.152 45.100 0.009 0.000 0.912 209 G HN 0.230 nan 8.290 nan 0.000 0.574 210 I N 0.524 121.101 120.570 0.012 0.000 2.775 210 I HA 0.379 4.549 4.170 0.000 0.000 0.290 210 I C 0.262 176.391 176.117 0.019 0.000 1.203 210 I CA 0.240 61.550 61.300 0.017 0.000 1.433 210 I CB -0.213 37.796 38.000 0.014 0.000 1.354 210 I HN 0.442 nan 8.210 nan 0.000 0.579 211 I N 7.123 127.711 120.570 0.030 0.000 2.499 211 I HA 0.192 4.362 4.170 0.000 0.000 0.288 211 I C -0.863 175.283 176.117 0.050 0.000 1.048 211 I CA -0.725 60.595 61.300 0.033 0.000 1.062 211 I CB 1.828 39.855 38.000 0.046 0.000 1.238 211 I HN 0.506 nan 8.210 nan 0.000 0.426 212 D N 7.094 127.517 120.400 0.039 0.000 2.380 212 D HA 0.260 4.900 4.640 0.000 0.000 0.230 212 D C 0.082 176.414 176.300 0.054 0.000 1.154 212 D CA -0.261 53.775 54.000 0.060 0.000 0.859 212 D CB 1.092 41.923 40.800 0.051 0.000 1.045 212 D HN 0.278 nan 8.370 nan 0.000 0.495 216 L N 0.267 121.353 121.223 -0.229 0.000 2.240 216 L HA 0.158 4.498 4.340 0.000 0.000 0.211 216 L C 0.749 177.205 176.870 -0.691 0.000 1.106 216 L CA 1.475 55.996 54.840 -0.533 0.000 0.793 216 L CB -0.190 41.374 42.059 -0.824 0.000 0.927 216 L HN 0.180 nan 8.230 nan 0.000 0.446 217 F N -0.722 119.205 119.950 -0.040 0.000 2.767 217 F HA 0.457 4.985 4.527 0.000 0.000 0.323 217 F C 1.240 177.011 175.800 -0.049 0.000 1.091 217 F CA 0.095 58.069 58.000 -0.044 0.000 1.192 217 F CB 0.301 39.272 39.000 -0.049 0.000 1.056 217 F HN 0.045 nan 8.300 nan 0.000 0.571 218 G N 0.766 109.617 108.800 0.086 0.000 2.707 218 G HA2 0.076 4.036 3.960 0.000 0.000 0.686 218 G HA3 0.076 4.036 3.960 0.000 0.000 0.686 218 G C 0.820 175.725 174.900 0.007 0.000 1.315 218 G CA -0.444 44.676 45.100 0.034 0.000 0.832 218 G HN 0.472 nan 8.290 nan 0.000 0.573 219 A N -0.330 122.481 122.820 -0.015 0.000 1.997 219 A HA 0.159 4.479 4.320 0.000 0.000 0.221 219 A C 2.725 180.290 177.584 -0.033 0.000 1.172 219 A CA 2.743 54.758 52.037 -0.037 0.000 0.645 219 A CB -0.772 18.221 19.000 -0.013 0.000 0.813 219 A HN 2.476 nan 8.150 nan 0.000 0.454 220 G N -1.771 107.022 108.800 -0.012 0.000 2.990 220 G HA2 0.289 4.250 3.960 0.000 0.000 0.206 220 G HA3 0.289 4.250 3.960 0.000 0.000 0.206 220 G C 0.879 175.759 174.900 -0.033 0.000 1.169 220 G CA 0.803 45.893 45.100 -0.016 0.000 0.819 220 G HN 0.838 nan 8.290 nan 0.000 0.517 221 A N -0.510 122.288 122.820 -0.037 0.000 2.431 221 A HA 0.590 4.910 4.320 0.000 0.000 0.239 221 A C 0.584 178.130 177.584 -0.063 0.000 1.230 221 A CA 0.631 52.633 52.037 -0.058 0.000 0.928 221 A CB 0.387 19.384 19.000 -0.003 0.000 1.006 221 A HN 0.706 nan 8.150 nan 0.000 0.520 222 V N -3.263 116.605 119.914 -0.077 0.000 3.040 222 V HA 0.827 4.948 4.120 0.000 0.000 0.312 222 V C -0.705 175.376 176.094 -0.021 0.000 1.115 222 V CA -1.177 61.080 62.300 -0.072 0.000 0.998 222 V CB 1.820 33.510 31.823 -0.221 0.000 1.042 222 V HN 0.268 nan 8.190 nan 0.000 0.433 223 R N 0.610 121.121 120.500 0.019 0.000 2.535 223 R HA 0.417 4.757 4.340 0.000 0.000 0.274 223 R C 0.439 176.771 176.300 0.054 0.000 1.090 223 R CA -0.413 55.706 56.100 0.032 0.000 0.930 223 R CB 2.745 33.054 30.300 0.014 0.000 1.223 223 R HN 0.992 nan 8.270 nan 0.000 0.441 224 E N 1.409 121.645 120.200 0.059 0.000 2.012 224 E HA -0.177 4.173 4.350 0.000 0.000 0.197 224 E C 0.122 176.740 176.600 0.029 0.000 1.007 224 E CA 1.814 58.245 56.400 0.052 0.000 0.816 224 E CB 0.114 29.840 29.700 0.042 0.000 0.762 224 E HN 0.620 nan 8.360 nan 0.000 0.451 225 D N -1.460 118.951 120.400 0.020 0.000 2.614 225 D HA 0.368 5.008 4.640 0.000 0.000 0.264 225 D C -0.338 175.965 176.300 0.005 0.000 1.092 225 D CA -0.486 53.520 54.000 0.009 0.000 1.071 225 D CB 2.446 43.250 40.800 0.007 0.000 1.443 225 D HN 0.089 nan 8.370 nan 0.000 0.528 226 T N -1.460 113.093 114.554 -0.002 0.000 2.843 226 T HA 0.263 4.614 4.350 0.000 0.000 0.337 226 T C -1.575 173.118 174.700 -0.012 0.000 1.754 226 T CA -0.479 61.617 62.100 -0.006 0.000 1.052 226 T CB 1.029 69.889 68.868 -0.014 0.000 1.588 226 T HN 0.431 nan 8.240 nan 0.000 0.493 227 T N 3.330 117.878 114.554 -0.010 0.000 2.869 227 T HA 0.503 4.853 4.350 0.000 0.000 0.295 227 T C 0.394 175.074 174.700 -0.032 0.000 0.987 227 T CA -0.400 61.693 62.100 -0.012 0.000 1.109 227 T CB 0.107 68.976 68.868 0.002 0.000 0.932 227 T HN 0.469 nan 8.240 nan 0.000 0.518 228 I N 3.176 123.723 120.570 -0.038 0.000 2.269 228 I HA 0.117 4.287 4.170 0.000 0.000 0.293 228 I C 1.022 177.093 176.117 -0.077 0.000 1.106 228 I CA -0.183 61.078 61.300 -0.065 0.000 1.248 228 I CB 0.638 38.604 38.000 -0.056 0.000 1.444 228 I HN 0.667 nan 8.210 nan 0.000 0.497 229 S N 5.470 121.095 115.700 -0.126 0.000 2.501 229 S HA 0.171 4.641 4.470 0.000 0.000 0.220 229 S C 0.185 174.584 174.600 -0.335 0.000 0.997 229 S CA 0.131 58.232 58.200 -0.165 0.000 0.919 229 S CB 0.088 63.185 63.200 -0.172 0.000 0.778 229 S HN 0.549 nan 8.310 nan 0.000 0.523 230 L N 0.346 121.368 121.223 -0.336 0.000 2.582 230 L HA 0.669 5.009 4.340 0.000 0.000 0.257 230 L C -1.761 174.995 176.870 -0.190 0.000 0.974 230 L CA -0.791 53.852 54.840 -0.328 0.000 0.851 230 L CB 1.857 43.574 42.059 -0.570 0.000 1.424 230 L HN 0.175 nan 8.230 nan 0.000 0.412 231 I N 2.396 122.891 120.570 -0.125 0.000 2.730 231 I HA 0.826 4.997 4.170 0.000 0.000 0.298 231 I C -1.734 174.350 176.117 -0.054 0.000 1.089 231 I CA -0.763 60.486 61.300 -0.083 0.000 1.041 231 I CB 2.345 40.308 38.000 -0.061 0.000 1.235 231 I HN 0.388 nan 8.210 nan 0.000 0.423 232 V N 6.190 126.081 119.914 -0.038 0.000 2.443 232 V HA 0.342 4.462 4.120 0.000 0.000 0.293 232 V C -0.526 175.599 176.094 0.051 0.000 1.021 232 V CA -0.443 61.851 62.300 -0.010 0.000 0.848 232 V CB 1.267 33.066 31.823 -0.040 0.000 0.998 232 V HN 0.770 nan 8.190 nan 0.000 0.424 233 H N 5.795 124.831 119.070 -0.056 0.000 2.640 233 H HA 0.511 5.068 4.556 0.000 0.000 0.297 233 H C -0.792 174.497 175.328 -0.063 0.000 1.073 233 H CA -0.920 55.096 56.048 -0.053 0.000 1.305 233 H CB 0.977 30.713 29.762 -0.042 0.000 1.404 233 H HN 0.551 nan 8.280 nan 0.000 0.459 234 L N 5.525 126.780 121.223 0.054 0.000 2.325 234 L HA 0.168 4.508 4.340 0.000 0.000 0.284 234 L C 0.480 177.199 176.870 -0.253 0.000 1.089 234 L CA 0.275 55.048 54.840 -0.111 0.000 0.836 234 L CB 0.872 42.904 42.059 -0.046 0.000 1.184 234 L HN 0.752 nan 8.230 nan 0.000 0.444 235 E N 2.269 122.242 120.200 -0.379 0.000 2.762 235 E HA 0.359 4.709 4.350 0.000 0.000 0.193 235 E C -0.278 176.165 176.600 -0.261 0.000 0.700 235 E CA -0.415 55.767 56.400 -0.362 0.000 1.196 235 E CB 1.218 30.642 29.700 -0.461 0.000 1.804 235 E HN 0.564 nan 8.360 nan 0.000 0.381 236 N N -1.561 117.003 118.700 -0.226 0.000 3.379 236 N HA 0.307 5.047 4.740 0.000 0.000 0.197 236 N C -1.418 173.914 175.510 -0.297 0.000 1.350 236 N CA -0.270 52.644 53.050 -0.226 0.000 1.140 236 N CB 0.622 39.071 38.487 -0.063 0.000 1.164 236 N HN 0.341 nan 8.380 nan 0.000 0.627 237 W N -0.266 121.012 121.300 -0.037 0.000 3.274 237 W HA 0.569 5.229 4.660 0.000 0.000 0.327 237 W C -0.714 175.791 176.519 -0.023 0.000 1.172 237 W CA -0.369 56.959 57.345 -0.029 0.000 1.217 237 W CB 2.163 31.610 29.460 -0.021 0.000 1.376 237 W HN 0.105 nan 8.180 nan 0.000 0.507 238 T N 0.303 115.252 114.554 0.658 0.000 2.578 238 T HA 0.624 4.974 4.350 0.000 0.000 0.235 238 T C -2.448 172.389 174.700 0.228 0.000 1.411 238 T CA -0.117 62.147 62.100 0.272 0.000 1.094 238 T CB 0.183 69.156 68.868 0.176 0.000 2.062 238 T HN 0.290 nan 8.240 nan 0.000 0.418 239 P HA 0.844 nan 4.420 nan 0.000 0.338 239 P C -1.820 175.556 177.300 0.126 0.000 1.528 239 P CA 0.923 64.096 63.100 0.122 0.000 1.327 239 P CB 1.678 33.400 31.700 0.037 0.000 1.965 254 L N 0.150 121.395 121.223 0.037 0.000 2.506 254 L HA 0.750 5.091 4.340 0.000 0.000 0.199 254 L C 0.712 177.601 176.870 0.032 0.000 1.178 254 L CA 0.332 55.192 54.840 0.033 0.000 0.868 254 L CB -0.213 41.867 42.059 0.033 0.000 1.451 254 L HN 0.384 nan 8.230 nan 0.000 0.526 255 I N -4.629 115.956 120.570 0.024 0.000 3.375 255 I HA 0.923 5.093 4.170 0.000 0.000 0.321 255 I C -0.401 175.719 176.117 0.005 0.000 1.292 255 I CA -0.295 61.016 61.300 0.018 0.000 0.912 255 I CB 1.190 39.203 38.000 0.022 0.000 1.301 255 I HN 1.520 nan 8.210 nan 0.000 0.475 256 F N -1.198 118.752 119.950 -0.000 0.000 2.944 256 F HA 0.485 5.012 4.527 0.000 0.000 0.324 256 F C 0.231 176.024 175.800 -0.011 0.000 1.151 256 F CA -0.749 57.244 58.000 -0.011 0.000 0.883 256 F CB -0.062 38.923 39.000 -0.025 0.000 1.341 256 F HN 0.970 nan 8.300 nan 0.000 0.456 257 D N 0.143 120.533 120.400 -0.016 0.000 6.755 257 D HA 0.420 5.060 4.640 0.000 0.000 0.179 257 D C 0.601 176.896 176.300 -0.010 0.000 1.247 257 D CA 1.785 55.777 54.000 -0.014 0.000 0.816 257 D CB -1.260 39.528 40.800 -0.020 0.000 1.460 257 D HN 2.400 nan 8.370 nan 0.000 0.805 258 V N -0.275 119.636 119.914 -0.004 0.000 7.029 258 V HA -0.071 4.050 4.120 0.000 0.000 0.378 258 V C -2.187 173.911 176.094 0.006 0.000 0.347 258 V CA -0.451 61.849 62.300 0.001 0.000 0.762 258 V CB -1.966 29.856 31.823 -0.000 0.000 0.251 258 V HN 0.871 nan 8.190 nan 0.000 1.405 259 P HA -0.147 nan 4.420 nan 0.000 0.028 259 P C -0.285 177.028 177.300 0.021 0.000 0.587 259 P CA 1.617 64.726 63.100 0.014 0.000 1.038 259 P CB -0.306 31.404 31.700 0.017 0.000 1.884 260 V N 1.420 121.343 119.914 0.015 0.000 2.448 260 V HA 0.600 4.720 4.120 0.000 0.000 0.295 260 V C -2.332 173.776 176.094 0.024 0.000 1.025 260 V CA -3.294 59.017 62.300 0.018 0.000 0.859 260 V CB 1.838 33.656 31.823 -0.008 0.000 0.988 260 V HN 0.012 nan 8.190 nan 0.000 0.431 261 P HA 0.038 nan 4.420 nan 0.000 0.261 261 P C -0.639 176.675 177.300 0.023 0.000 1.158 261 P CA 0.689 63.841 63.100 0.087 0.000 0.758 261 P CB 0.234 32.062 31.700 0.213 0.000 0.763 262 K N 3.794 124.215 120.400 0.034 0.000 2.502 262 K HA 0.672 4.992 4.320 0.000 0.000 0.257 262 K C -1.128 175.489 176.600 0.029 0.000 0.938 262 K CA -0.967 55.328 56.287 0.014 0.000 0.819 262 K CB 1.391 33.898 32.500 0.012 0.000 1.333 262 K HN 0.453 nan 8.250 nan 0.000 0.434 263 I N -1.085 119.498 120.570 0.021 0.000 2.969 263 I HA 0.540 4.710 4.170 0.000 0.000 0.307 263 I C -1.292 174.836 176.117 0.019 0.000 1.149 263 I CA -0.560 60.752 61.300 0.020 0.000 1.008 263 I CB 2.550 40.558 38.000 0.014 0.000 1.232 263 I HN 0.526 nan 8.210 nan 0.000 0.435 264 T N 4.546 119.098 114.554 -0.004 0.000 2.840 264 T HA 0.647 4.997 4.350 0.000 0.000 0.287 264 T C -0.899 173.738 174.700 -0.106 0.000 0.991 264 T CA -0.458 61.613 62.100 -0.048 0.000 0.964 264 T CB 1.003 69.836 68.868 -0.059 0.000 0.954 264 T HN 0.859 nan 8.240 nan 0.000 0.438 265 V N 4.399 124.229 119.914 -0.141 0.000 2.581 265 V HA 0.891 5.011 4.120 0.000 0.000 0.303 265 V C -2.713 173.223 176.094 -0.263 0.000 1.041 265 V CA -2.716 59.480 62.300 -0.173 0.000 0.907 265 V CB 1.605 33.351 31.823 -0.127 0.000 0.994 265 V HN 0.704 nan 8.190 nan 0.000 0.442 266 P HA 0.330 nan 4.420 nan 0.000 0.279 266 P C -0.668 176.360 177.300 -0.453 0.000 1.239 266 P CA -0.230 62.545 63.100 -0.542 0.000 0.789 266 P CB 1.767 32.867 31.700 -1.000 0.000 0.933 267 V N 2.254 121.937 119.914 -0.386 0.000 2.370 267 V HA 0.665 4.785 4.120 0.000 0.000 0.279 267 V C 0.641 176.594 176.094 -0.235 0.000 1.029 267 V CA 0.050 62.203 62.300 -0.246 0.000 0.870 267 V CB 0.178 31.909 31.823 -0.153 0.000 0.984 267 V HN 0.923 nan 8.190 nan 0.000 0.451 268 K N 3.017 123.325 120.400 -0.152 0.000 2.578 268 K HA 0.659 4.979 4.320 0.000 0.000 0.269 268 K C -0.752 175.858 176.600 0.017 0.000 0.941 268 K CA -0.576 55.693 56.287 -0.030 0.000 0.847 268 K CB 1.010 33.541 32.500 0.051 0.000 1.397 268 K HN 0.431 nan 8.250 nan 0.000 0.422 269 V N 1.357 121.300 119.914 0.050 0.000 2.832 269 V HA 0.273 4.394 4.120 0.000 0.000 0.299 269 V C 1.845 177.964 176.094 0.043 0.000 1.201 269 V CA 2.051 64.376 62.300 0.041 0.000 1.325 269 V CB 0.419 32.272 31.823 0.050 0.000 0.871 269 V HN 2.337 nan 8.190 nan 0.000 0.509 270 G N 2.570 111.386 108.800 0.026 0.000 2.160 270 G HA2 -0.014 3.946 3.960 0.000 0.000 0.244 270 G HA3 -0.014 3.946 3.960 0.000 0.000 0.244 270 G C 0.104 175.014 174.900 0.016 0.000 1.022 270 G CA 0.491 45.605 45.100 0.025 0.000 0.741 270 G HN 1.599 nan 8.290 nan 0.000 0.508 271 R N -0.326 120.175 120.500 0.001 0.000 2.500 271 R HA 0.716 5.056 4.340 0.000 0.000 0.299 271 R C -0.276 176.012 176.300 -0.021 0.000 1.038 271 R CA -0.217 55.875 56.100 -0.014 0.000 0.903 271 R CB 0.755 31.033 30.300 -0.038 0.000 1.177 271 R HN 0.433 nan 8.270 nan 0.000 0.455 272 N N 3.514 122.205 118.700 -0.015 0.000 2.448 272 N HA 0.043 4.783 4.740 0.000 0.000 0.250 272 N C 0.471 175.967 175.510 -0.023 0.000 1.136 272 N CA -0.490 52.551 53.050 -0.015 0.000 0.953 272 N CB 0.780 39.264 38.487 -0.006 0.000 1.251 272 N HN 0.537 nan 8.380 nan 0.000 0.502 273 L N 3.412 124.615 121.223 -0.033 0.000 2.079 273 L HA -0.153 4.187 4.340 0.000 0.000 0.210 273 L C 2.389 179.238 176.870 -0.036 0.000 1.081 273 L CA 1.553 56.367 54.840 -0.043 0.000 0.752 273 L CB -0.973 41.057 42.059 -0.049 0.000 0.896 273 L HN 0.586 nan 8.230 nan 0.000 0.433 274 A N -0.302 122.501 122.820 -0.027 0.000 1.883 274 A HA -0.187 4.133 4.320 0.000 0.000 0.217 274 A C 2.317 179.893 177.584 -0.012 0.000 1.186 274 A CA 1.965 53.988 52.037 -0.023 0.000 0.624 274 A CB -0.708 18.282 19.000 -0.017 0.000 0.822 274 A HN 0.396 nan 8.150 nan 0.000 0.444 275 I N -0.607 119.962 120.570 -0.002 0.000 2.439 275 I HA -0.163 4.007 4.170 0.000 0.000 0.251 275 I C 2.182 178.305 176.117 0.010 0.000 1.139 275 I CA 0.875 62.184 61.300 0.016 0.000 1.438 275 I CB -0.304 37.708 38.000 0.019 0.000 1.085 275 I HN 0.287 nan 8.210 nan 0.000 0.427 276 I N 0.908 121.473 120.570 -0.008 0.000 2.315 276 I HA -0.273 3.898 4.170 0.000 0.000 0.248 276 I C 2.416 178.523 176.117 -0.018 0.000 1.117 276 I CA 1.607 62.899 61.300 -0.013 0.000 1.404 276 I CB -0.128 37.854 38.000 -0.031 0.000 1.071 276 I HN 0.165 nan 8.210 nan 0.000 0.419 277 I N 0.315 120.864 120.570 -0.035 0.000 2.439 277 I HA -0.212 3.958 4.170 0.000 0.000 0.251 277 I C 2.373 178.451 176.117 -0.065 0.000 1.139 277 I CA 1.131 62.396 61.300 -0.058 0.000 1.438 277 I CB -0.302 37.650 38.000 -0.080 0.000 1.085 277 I HN 0.224 nan 8.210 nan 0.000 0.427 278 E N 0.475 120.648 120.200 -0.045 0.000 2.051 278 E HA -0.171 4.180 4.350 0.000 0.000 0.192 278 E C 2.367 179.028 176.600 0.103 0.000 0.991 278 E CA 1.322 57.710 56.400 -0.020 0.000 0.799 278 E CB 0.015 29.755 29.700 0.068 0.000 0.748 278 E HN 0.276 nan 8.360 nan 0.000 0.449 279 V N 1.450 121.411 119.914 0.077 0.000 2.295 279 V HA -0.273 3.847 4.120 0.000 0.000 0.246 279 V C 2.388 178.528 176.094 0.077 0.000 1.049 279 V CA 1.766 64.114 62.300 0.081 0.000 1.024 279 V CB -0.799 31.052 31.823 0.047 0.000 0.648 279 V HN 0.305 nan 8.190 nan 0.000 0.447 280 A N 0.116 122.963 122.820 0.045 0.000 1.917 280 A HA -0.051 4.270 4.320 0.000 0.000 0.219 280 A C 1.697 179.333 177.584 0.088 0.000 1.182 280 A CA 1.694 53.759 52.037 0.047 0.000 0.633 280 A CB -0.712 18.290 19.000 0.003 0.000 0.819 280 A HN 0.651 nan 8.150 nan 0.000 0.448 284 F N 3.333 123.302 119.950 0.031 0.000 2.120 284 F HA -0.042 4.485 4.527 0.000 0.000 0.300 284 F C 2.410 178.231 175.800 0.036 0.000 1.095 284 F CA 1.956 59.974 58.000 0.030 0.000 1.249 284 F CB -0.091 38.923 39.000 0.023 0.000 0.995 284 F HN 0.049 nan 8.300 nan 0.000 0.480 285 R N 0.410 121.048 120.500 0.230 0.000 2.075 285 R HA -0.072 4.268 4.340 0.000 0.000 0.232 285 R C 2.429 178.726 176.300 -0.004 0.000 1.126 285 R CA 1.178 57.341 56.100 0.104 0.000 0.963 285 R CB -0.635 29.774 30.300 0.182 0.000 0.858 285 R HN 0.382 nan 8.270 nan 0.000 0.435 286 A N 1.436 124.271 122.820 0.025 0.000 1.908 286 A HA -0.200 4.121 4.320 0.000 0.000 0.218 286 A C 1.932 179.569 177.584 0.089 0.000 1.181 286 A CA 1.718 53.788 52.037 0.054 0.000 0.627 286 A CB -0.376 18.653 19.000 0.049 0.000 0.818 286 A HN 0.357 nan 8.150 nan 0.000 0.445 287 K N 0.494 120.888 120.400 -0.010 0.000 2.002 287 K HA -0.047 4.273 4.320 0.000 0.000 0.209 287 K C 1.220 177.760 176.600 -0.101 0.000 1.048 287 K CA 0.982 57.236 56.287 -0.055 0.000 0.930 287 K CB -0.441 31.992 32.500 -0.111 0.000 0.714 287 K HN 0.440 nan 8.250 nan 0.000 0.438 291 Y N 2.233 122.513 120.300 -0.033 0.000 2.496 291 Y HA 0.542 5.092 4.550 0.000 0.000 0.334 291 Y C 0.164 176.051 175.900 -0.020 0.000 1.080 291 Y CA -0.210 57.877 58.100 -0.022 0.000 1.355 291 Y CB 0.878 39.324 38.460 -0.022 0.000 1.193 291 Y HN 0.056 nan 8.280 nan 0.000 0.523 292 D N 1.037 121.479 120.400 0.071 0.000 2.645 292 D HA 0.534 5.174 4.640 0.000 0.000 0.228 292 D C 0.366 176.706 176.300 0.067 0.000 1.148 292 D CA -0.389 53.642 54.000 0.051 0.000 0.860 292 D CB 1.924 42.733 40.800 0.015 0.000 1.548 292 D HN 0.452 nan 8.370 nan 0.000 0.460 293 A N 1.299 124.152 122.820 0.056 0.000 1.969 293 A HA -0.062 4.258 4.320 0.000 0.000 0.218 293 A C 1.782 179.426 177.584 0.101 0.000 1.169 293 A CA 1.992 54.061 52.037 0.053 0.000 0.635 293 A CB -0.687 18.317 19.000 0.007 0.000 0.810 293 A HN 0.664 nan 8.150 nan 0.000 0.445 294 T N 0.443 115.059 114.554 0.103 0.000 2.708 294 T HA -0.160 4.190 4.350 0.000 0.000 0.266 294 T C 1.883 176.676 174.700 0.154 0.000 1.037 294 T CA 1.715 63.913 62.100 0.165 0.000 1.146 294 T CB -0.223 68.708 68.868 0.105 0.000 0.865 294 T HN 0.565 nan 8.240 nan 0.000 0.435 295 K N 0.713 121.164 120.400 0.085 0.000 2.026 295 K HA -0.074 4.247 4.320 0.000 0.000 0.208 295 K C 2.648 179.295 176.600 0.078 0.000 1.048 295 K CA 1.530 57.848 56.287 0.051 0.000 0.929 295 K CB -0.496 32.008 32.500 0.006 0.000 0.713 295 K HN 0.229 nan 8.250 nan 0.000 0.439 296 T N 1.153 115.770 114.554 0.105 0.000 2.788 296 T HA -0.133 4.217 4.350 0.000 0.000 0.268 296 T C 1.409 176.219 174.700 0.183 0.000 1.044 296 T CA 1.014 63.184 62.100 0.116 0.000 1.139 296 T CB -0.279 68.652 68.868 0.105 0.000 0.867 296 T HN 0.238 nan 8.240 nan 0.000 0.454 297 F N 1.850 121.807 119.950 0.013 0.000 2.146 297 F HA -0.109 4.418 4.527 0.000 0.000 0.298 297 F C 2.821 178.630 175.800 0.016 0.000 1.096 297 F CA 1.295 59.304 58.000 0.014 0.000 1.275 297 F CB -0.096 38.912 39.000 0.013 0.000 1.008 297 F HN 0.279 nan 8.300 nan 0.000 0.480 298 E N 0.854 121.045 120.200 -0.016 0.000 2.150 298 E HA -0.216 4.134 4.350 0.000 0.000 0.193 298 E C 2.042 178.599 176.600 -0.073 0.000 0.985 298 E CA 1.257 57.580 56.400 -0.129 0.000 0.814 298 E CB -0.770 28.896 29.700 -0.057 0.000 0.752 298 E HN 0.259 nan 8.360 nan 0.000 0.466 299 K N 0.540 120.938 120.400 -0.002 0.000 2.097 299 K HA -0.101 4.219 4.320 0.000 0.000 0.205 299 K C 1.882 178.500 176.600 0.030 0.000 1.050 299 K CA 1.540 57.837 56.287 0.017 0.000 0.938 299 K CB -0.463 32.057 32.500 0.034 0.000 0.718 299 K HN 0.506 nan 8.250 nan 0.000 0.442 300 N N 0.721 119.448 118.700 0.044 0.000 2.142 300 N HA -0.134 4.607 4.740 0.000 0.000 0.186 300 N C 2.025 177.567 175.510 0.053 0.000 1.023 300 N CA 0.652 53.742 53.050 0.068 0.000 0.852 300 N CB -0.024 38.543 38.487 0.133 0.000 0.998 300 N HN 0.072 nan 8.380 nan 0.000 0.424 301 L N 1.577 122.756 121.223 -0.073 0.000 2.042 301 L HA -0.217 4.123 4.340 0.000 0.000 0.210 301 L C 2.009 178.855 176.870 -0.040 0.000 1.076 301 L CA 1.243 56.012 54.840 -0.118 0.000 0.749 301 L CB -0.300 41.593 42.059 -0.276 0.000 0.893 301 L HN 0.232 nan 8.230 nan 0.000 0.432 302 N N -0.761 117.925 118.700 -0.022 0.000 2.036 302 N HA -0.312 4.429 4.740 0.000 0.000 0.195 302 N C 1.767 177.293 175.510 0.026 0.000 1.037 302 N CA 1.844 54.892 53.050 -0.004 0.000 0.855 302 N CB -0.586 37.906 38.487 0.008 0.000 1.033 302 N HN 0.479 nan 8.380 nan 0.000 0.423 303 H N 0.816 119.873 119.070 -0.022 0.000 2.304 303 H HA -0.179 4.377 4.556 0.000 0.000 0.287 303 H C 1.899 177.221 175.328 -0.010 0.000 1.112 303 H CA 2.207 58.250 56.048 -0.009 0.000 1.200 303 H CB -0.415 29.349 29.762 0.002 0.000 1.349 303 H HN 0.080 nan 8.280 nan 0.000 0.477 304 L N -0.093 121.103 121.223 -0.045 0.000 1.973 304 L HA -0.104 4.237 4.340 0.000 0.000 0.208 304 L C 2.811 179.622 176.870 -0.097 0.000 1.073 304 L CA 1.747 56.532 54.840 -0.092 0.000 0.746 304 L CB -0.901 41.150 42.059 -0.013 0.000 0.891 304 L HN 0.337 nan 8.230 nan 0.000 0.433 305 I N -0.311 120.223 120.570 -0.061 0.000 2.181 305 I HA -0.289 3.882 4.170 0.000 0.000 0.247 305 I C 1.388 177.467 176.117 -0.063 0.000 1.081 305 I CA 1.359 62.627 61.300 -0.054 0.000 1.340 305 I CB -0.308 37.665 38.000 -0.045 0.000 1.036 305 I HN 0.391 nan 8.210 nan 0.000 0.417 306 E N -0.028 120.126 120.200 -0.077 0.000 2.496 306 E HA 0.154 4.504 4.350 0.000 0.000 0.202 306 E C 0.568 177.095 176.600 -0.122 0.000 1.021 306 E CA 0.070 56.424 56.400 -0.076 0.000 1.015 306 E CB -1.084 28.588 29.700 -0.047 0.000 1.102 306 E HN 0.623 nan 8.360 nan 0.000 0.452 307 H N 0.000 118.959 119.070 -0.185 0.000 2.539 307 H HA 0.000 4.556 4.556 0.000 0.000 0.296 307 H CA 0.000 55.893 56.048 -0.259 0.000 1.023 307 H CB 0.000 29.601 29.762 -0.268 0.000 1.292 307 H HN 0.000 nan 8.280 nan 0.000 0.496