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 1fgx_1_B DATA FIRST_RESID 130 DATA SEQUENCE SLTAcPEESP LLVGPMLIEF NIPVDLKLIE QQNPKVKLGG RYTPMDcISP DATA SEQUENCE HKVAIIIPFR NRQEHLKYWL YYLHPILQRQ QLDYGIYVIN QAGESMFNRA DATA SEQUENCE KLLNVGFKEA LKDYDYNcFV FSDVDLIPMN DHNTYRcFSQ PRHISVAMDK DATA SEQUENCE FGFSLPYVQY FGGVSALSKQ QFLSINGFPN NYWGWGGEDD DIYNRLAFRG DATA SEQUENCE MSVSRPNAVI GKCRMIRHSR DKKNEPNPQR FDRIAHTKET MLSDGLNSLT DATA SEQUENCE YMVLEVQRYP LYTKITVDIG TPS 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 130 S HA 0.000 nan 4.470 nan 0.000 0.327 130 S C 0.000 174.593 174.600 -0.012 0.000 1.055 130 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 130 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 131 L N 3.319 124.534 121.223 -0.014 0.000 2.329 131 L HA 0.584 4.922 4.340 -0.004 0.000 0.279 131 L C 1.963 178.826 176.870 -0.013 0.000 1.014 131 L CA -0.511 54.320 54.840 -0.014 0.000 0.814 131 L CB 2.160 44.208 42.059 -0.018 0.000 1.257 131 L HN 1.030 nan 8.230 nan 0.000 0.424 132 T N 0.648 115.196 114.554 -0.010 0.000 2.590 132 T HA 0.231 4.579 4.350 -0.004 0.000 0.257 132 T C 0.534 175.227 174.700 -0.013 0.000 1.080 132 T CA 0.556 62.650 62.100 -0.009 0.000 1.180 132 T CB -0.004 68.861 68.868 -0.005 0.000 0.865 132 T HN 0.997 nan 8.240 nan 0.000 0.403 133 A N -0.705 122.107 122.820 -0.014 0.000 1.338 133 A HA 0.384 4.702 4.320 -0.004 0.000 0.355 133 A C 0.070 177.644 177.584 -0.016 0.000 0.351 133 A CA -0.942 51.081 52.037 -0.022 0.000 0.387 133 A CB -1.061 17.922 19.000 -0.027 0.000 1.868 133 A HN 0.868 nan 8.150 nan 0.000 0.382 134 c N 3.848 122.438 118.600 -0.017 0.000 2.796 134 c HA 0.488 5.055 4.570 -0.004 0.000 0.394 134 c C -0.817 173.273 174.090 0.001 0.000 1.276 134 c CA 0.351 56.680 56.329 0.000 0.000 2.038 134 c CB -0.773 41.745 42.510 0.013 0.000 2.709 134 c HN 0.805 nan 8.230 nan 0.000 0.709 135 P HA 0.197 nan 4.420 nan 0.000 0.278 135 P C 0.340 177.663 177.300 0.038 0.000 1.258 135 P CA -0.142 62.974 63.100 0.025 0.000 0.811 135 P CB 0.625 32.344 31.700 0.032 0.000 1.063 136 E N -0.200 120.025 120.200 0.042 0.000 2.110 136 E HA -0.161 4.187 4.350 -0.004 0.000 0.193 136 E C 0.565 177.215 176.600 0.083 0.000 0.988 136 E CA 1.228 57.664 56.400 0.060 0.000 0.804 136 E CB 0.297 30.029 29.700 0.054 0.000 0.745 136 E HN 0.536 nan 8.360 nan 0.000 0.458 137 E N 0.623 120.870 120.200 0.080 0.000 2.171 137 E HA 0.186 4.533 4.350 -0.004 0.000 0.271 137 E C -1.254 175.393 176.600 0.078 0.000 0.916 137 E CA -0.309 56.150 56.400 0.098 0.000 0.774 137 E CB 1.683 31.451 29.700 0.114 0.000 1.128 137 E HN -0.153 nan 8.360 nan 0.000 0.403 138 S N 4.246 119.989 115.700 0.072 0.000 2.549 138 S HA 0.162 4.629 4.470 -0.004 0.000 0.279 138 S C -1.464 173.156 174.600 0.033 0.000 1.321 138 S CA -1.346 56.884 58.200 0.049 0.000 1.054 138 S CB 0.864 64.087 63.200 0.039 0.000 0.899 138 S HN 0.523 nan 8.310 nan 0.000 0.497 139 P HA -0.005 nan 4.420 nan 0.000 0.229 139 P C 1.011 178.314 177.300 0.004 0.000 1.160 139 P CA 0.726 63.839 63.100 0.022 0.000 0.777 139 P CB 0.017 31.731 31.700 0.023 0.000 0.814 140 L N -1.521 119.699 121.223 -0.006 0.000 2.552 140 L HA 0.024 4.362 4.340 -0.004 0.000 0.227 140 L C 0.852 177.686 176.870 -0.059 0.000 1.146 140 L CA -0.211 54.614 54.840 -0.025 0.000 0.858 140 L CB -0.851 41.195 42.059 -0.021 0.000 0.969 140 L HN -0.061 nan 8.230 nan 0.000 0.451 141 L N 0.099 121.271 121.223 -0.084 0.000 2.525 141 L HA -0.072 4.266 4.340 -0.004 0.000 0.278 141 L C 1.127 177.913 176.870 -0.140 0.000 1.218 141 L CA 0.729 55.464 54.840 -0.176 0.000 0.878 141 L CB 0.858 42.716 42.059 -0.334 0.000 1.127 141 L HN -0.160 nan 8.230 nan 0.000 0.492 142 V N 1.892 121.714 119.914 -0.153 0.000 3.621 142 V HA 0.396 4.513 4.120 -0.004 0.000 0.263 142 V C 1.270 177.325 176.094 -0.065 0.000 1.272 142 V CA 0.839 63.086 62.300 -0.089 0.000 1.080 142 V CB -0.273 31.502 31.823 -0.080 0.000 0.816 142 V HN 1.150 nan 8.190 nan 0.000 0.451 143 G N 0.844 109.574 108.800 -0.117 0.000 2.512 143 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.254 143 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.254 143 G C -2.588 172.314 174.900 0.003 0.000 1.199 143 G CA -0.389 44.724 45.100 0.023 0.000 0.941 143 G HN 0.319 nan 8.290 nan 0.000 0.569 144 P HA 0.380 nan 4.420 nan 0.000 0.265 144 P C 0.116 177.399 177.300 -0.028 0.000 1.187 144 P CA 0.848 63.940 63.100 -0.012 0.000 0.766 144 P CB 0.343 32.033 31.700 -0.017 0.000 0.820 145 M N 1.898 121.474 119.600 -0.040 0.000 2.658 145 M HA 0.427 4.905 4.480 -0.004 0.000 0.295 145 M C -0.725 175.549 176.300 -0.044 0.000 1.248 145 M CA -1.105 54.172 55.300 -0.039 0.000 0.843 145 M CB 1.958 34.530 32.600 -0.047 0.000 1.749 145 M HN 0.078 nan 8.290 nan 0.000 0.464 146 L N 2.893 124.104 121.223 -0.019 0.000 2.264 146 L HA 0.534 4.872 4.340 -0.004 0.000 0.289 146 L C -1.394 175.448 176.870 -0.047 0.000 1.044 146 L CA -0.150 54.674 54.840 -0.027 0.000 0.807 146 L CB 0.493 42.552 42.059 0.000 0.000 1.192 146 L HN 0.448 nan 8.230 nan 0.000 0.425 147 I N 5.588 126.049 120.570 -0.182 0.000 2.411 147 I HA 0.429 4.597 4.170 -0.004 0.000 0.284 147 I C -0.408 175.380 176.117 -0.548 0.000 1.012 147 I CA -0.317 60.700 61.300 -0.472 0.000 1.119 147 I CB 1.112 38.756 38.000 -0.593 0.000 1.261 147 I HN 0.746 nan 8.210 nan 0.000 0.448 148 E N 4.982 124.816 120.200 -0.610 0.000 2.413 148 E HA 0.617 4.965 4.350 -0.004 0.000 0.277 148 E C -1.631 174.407 176.600 -0.937 0.000 0.958 148 E CA -0.741 55.203 56.400 -0.761 0.000 0.779 148 E CB 1.952 31.506 29.700 -0.244 0.000 1.278 148 E HN 0.210 nan 8.360 nan 0.000 0.456 149 F N 1.272 121.179 119.950 -0.071 0.000 2.679 149 F HA 0.403 4.927 4.527 -0.004 0.000 0.354 149 F C 0.583 176.403 175.800 0.033 0.000 1.423 149 F CA -0.748 57.145 58.000 -0.177 0.000 1.141 149 F CB -0.004 38.514 39.000 -0.803 0.000 1.168 149 F HN 0.313 nan 8.300 nan 0.000 0.530 150 N N 1.295 120.088 118.700 0.154 0.000 2.349 150 N HA 0.069 4.807 4.740 -0.004 0.000 0.180 150 N C 0.893 176.493 175.510 0.151 0.000 1.024 150 N CA 0.569 53.702 53.050 0.137 0.000 0.869 150 N CB 0.267 38.795 38.487 0.069 0.000 1.022 150 N HN 0.434 nan 8.380 nan 0.000 0.433 151 I N 1.236 121.879 120.570 0.122 0.000 2.483 151 I HA 0.280 4.448 4.170 -0.004 0.000 0.291 151 I C -2.520 173.635 176.117 0.063 0.000 1.112 151 I CA -1.697 59.634 61.300 0.053 0.000 1.350 151 I CB -0.055 37.929 38.000 -0.027 0.000 1.419 151 I HN -0.194 nan 8.210 nan 0.000 0.523 152 P HA 0.246 nan 4.420 nan 0.000 0.270 152 P C -0.585 176.550 177.300 -0.274 0.000 1.223 152 P CA -0.364 62.698 63.100 -0.062 0.000 0.785 152 P CB 0.929 32.609 31.700 -0.032 0.000 0.923 153 V N -2.011 117.622 119.914 -0.468 0.000 2.864 153 V HA 0.624 4.742 4.120 -0.004 0.000 0.314 153 V C -0.767 175.169 176.094 -0.262 0.000 1.073 153 V CA -0.746 61.285 62.300 -0.448 0.000 0.956 153 V CB 2.360 33.765 31.823 -0.698 0.000 1.023 153 V HN 0.431 nan 8.190 nan 0.000 0.435 154 D N 2.210 122.507 120.400 -0.171 0.000 2.375 154 D HA 0.413 5.051 4.640 -0.004 0.000 0.247 154 D C 0.823 177.100 176.300 -0.039 0.000 1.061 154 D CA -0.514 53.435 54.000 -0.084 0.000 0.834 154 D CB 2.370 43.136 40.800 -0.057 0.000 1.247 154 D HN 0.636 nan 8.370 nan 0.000 0.489 155 L N 3.135 124.356 121.223 -0.002 0.000 2.127 155 L HA -0.172 4.166 4.340 -0.004 0.000 0.211 155 L C 2.437 179.329 176.870 0.037 0.000 1.089 155 L CA 0.809 55.674 54.840 0.043 0.000 0.757 155 L CB -0.221 41.886 42.059 0.079 0.000 0.899 155 L HN 0.349 nan 8.230 nan 0.000 0.434 156 K N 0.152 120.566 120.400 0.023 0.000 2.032 156 K HA -0.214 4.104 4.320 -0.004 0.000 0.209 156 K C 2.095 178.700 176.600 0.007 0.000 1.048 156 K CA 1.410 57.706 56.287 0.015 0.000 0.927 156 K CB -0.671 31.834 32.500 0.009 0.000 0.712 156 K HN 0.202 nan 8.250 nan 0.000 0.441 157 L N 1.291 122.515 121.223 0.003 0.000 2.042 157 L HA -0.146 4.191 4.340 -0.004 0.000 0.210 157 L C 2.161 179.043 176.870 0.020 0.000 1.076 157 L CA 1.398 56.242 54.840 0.005 0.000 0.749 157 L CB -0.216 41.840 42.059 -0.004 0.000 0.893 157 L HN 0.086 nan 8.230 nan 0.000 0.432 158 I N -0.725 119.869 120.570 0.039 0.000 2.394 158 I HA -0.240 3.927 4.170 -0.004 0.000 0.251 158 I C 2.371 178.477 176.117 -0.018 0.000 1.136 158 I CA 1.134 62.458 61.300 0.039 0.000 1.425 158 I CB -0.356 37.697 38.000 0.089 0.000 1.079 158 I HN 0.371 nan 8.210 nan 0.000 0.425 159 E N 0.375 120.568 120.200 -0.012 0.000 2.047 159 E HA -0.272 4.076 4.350 -0.004 0.000 0.191 159 E C 2.172 178.748 176.600 -0.039 0.000 0.987 159 E CA 1.006 57.385 56.400 -0.035 0.000 0.799 159 E CB -0.145 29.547 29.700 -0.014 0.000 0.752 159 E HN 0.432 nan 8.360 nan 0.000 0.449 160 Q N 0.723 120.509 119.800 -0.023 0.000 2.167 160 Q HA -0.190 4.148 4.340 -0.004 0.000 0.202 160 Q C 1.797 177.778 176.000 -0.031 0.000 0.970 160 Q CA 1.213 57.002 55.803 -0.023 0.000 0.855 160 Q CB 0.138 28.867 28.738 -0.015 0.000 0.911 160 Q HN 0.373 nan 8.270 nan 0.000 0.438 161 Q N -0.271 119.508 119.800 -0.035 0.000 2.435 161 Q HA 0.048 4.386 4.340 -0.004 0.000 0.207 161 Q C 0.036 175.993 176.000 -0.072 0.000 0.956 161 Q CA 0.358 56.131 55.803 -0.050 0.000 0.917 161 Q CB 0.395 29.102 28.738 -0.051 0.000 0.997 161 Q HN 0.309 nan 8.270 nan 0.000 0.497 162 N N 0.878 119.531 118.700 -0.078 0.000 2.813 162 N HA 0.124 4.862 4.740 -0.004 0.000 0.282 162 N C -2.133 173.333 175.510 -0.072 0.000 1.748 162 N CA -0.857 52.134 53.050 -0.097 0.000 0.860 162 N CB 1.320 39.708 38.487 -0.165 0.000 1.204 162 N HN 0.092 nan 8.380 nan 0.000 0.490 163 P HA -0.119 nan 4.420 nan 0.000 0.218 163 P C 0.836 178.135 177.300 -0.002 0.000 1.149 163 P CA 1.066 64.152 63.100 -0.023 0.000 0.817 163 P CB 0.533 32.223 31.700 -0.016 0.000 0.785 164 K N -0.420 120.002 120.400 0.037 0.000 2.486 164 K HA 0.094 4.411 4.320 -0.004 0.000 0.194 164 K C 0.393 177.076 176.600 0.138 0.000 1.033 164 K CA 0.033 56.385 56.287 0.107 0.000 1.004 164 K CB -0.034 32.612 32.500 0.243 0.000 0.798 164 K HN -0.000 nan 8.250 nan 0.000 0.495 165 V N 3.050 122.999 119.914 0.058 0.000 2.370 165 V HA 0.021 4.139 4.120 -0.004 0.000 0.257 165 V C 0.279 176.353 176.094 -0.032 0.000 1.064 165 V CA -0.190 62.118 62.300 0.014 0.000 0.975 165 V CB 0.267 32.004 31.823 -0.143 0.000 1.067 165 V HN 0.143 nan 8.190 nan 0.000 0.485 166 K N 3.456 123.832 120.400 -0.041 0.000 2.234 166 K HA 0.169 4.487 4.320 -0.004 0.000 0.251 166 K C 0.146 176.712 176.600 -0.056 0.000 1.011 166 K CA -0.289 55.960 56.287 -0.063 0.000 0.889 166 K CB 0.195 32.638 32.500 -0.096 0.000 1.011 166 K HN 0.449 nan 8.250 nan 0.000 0.505 167 L N 1.641 122.830 121.223 -0.057 0.000 2.525 167 L HA 0.067 4.405 4.340 -0.004 0.000 0.278 167 L C 0.894 177.732 176.870 -0.053 0.000 1.218 167 L CA 2.067 56.875 54.840 -0.054 0.000 0.878 167 L CB -0.519 41.505 42.059 -0.058 0.000 1.127 167 L HN 0.914 nan 8.230 nan 0.000 0.492 168 G N 3.020 111.791 108.800 -0.048 0.000 2.143 168 G HA2 -0.148 3.810 3.960 -0.004 0.000 0.249 168 G HA3 -0.148 3.810 3.960 -0.004 0.000 0.249 168 G C 0.947 175.832 174.900 -0.025 0.000 0.981 168 G CA 0.366 45.434 45.100 -0.054 0.000 0.665 168 G HN 2.044 nan 8.290 nan 0.000 0.528 169 G N -1.261 107.569 108.800 0.049 0.000 2.248 169 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.263 169 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.263 169 G C 0.114 175.087 174.900 0.122 0.000 1.082 169 G CA 0.724 45.945 45.100 0.201 0.000 0.863 169 G HN 0.844 nan 8.290 nan 0.000 0.495 170 R N -0.831 119.656 120.500 -0.022 0.000 2.514 170 R HA 0.684 5.022 4.340 -0.004 0.000 0.301 170 R C -1.004 175.165 176.300 -0.219 0.000 0.962 170 R CA -0.837 55.169 56.100 -0.156 0.000 0.882 170 R CB 1.852 32.052 30.300 -0.167 0.000 1.143 170 R HN 0.455 nan 8.270 nan 0.000 0.452 171 Y N 0.078 120.011 120.300 -0.613 0.000 2.441 171 Y HA 0.364 4.911 4.550 -0.004 0.000 0.334 171 Y C -1.343 174.333 175.900 -0.374 0.000 1.061 171 Y CA -0.340 57.456 58.100 -0.507 0.000 1.032 171 Y CB 2.240 40.327 38.460 -0.622 0.000 1.266 171 Y HN 0.493 nan 8.280 nan 0.000 0.441 172 T N 8.055 122.037 114.554 -0.953 0.000 2.881 172 T HA 0.363 4.711 4.350 -0.004 0.000 0.291 172 T C -2.981 171.221 174.700 -0.830 0.000 0.990 172 T CA -1.463 60.260 62.100 -0.627 0.000 0.976 172 T CB 1.548 70.209 68.868 -0.346 0.000 0.970 172 T HN 0.430 nan 8.240 nan 0.000 0.438 173 P HA 0.083 nan 4.420 nan 0.000 0.265 173 P C 0.449 177.642 177.300 -0.179 0.000 1.187 173 P CA -0.212 62.747 63.100 -0.235 0.000 0.766 173 P CB 0.737 32.471 31.700 0.058 0.000 0.820 174 M N 1.590 121.123 119.600 -0.112 0.000 2.447 174 M HA -0.027 4.451 4.480 -0.004 0.000 0.266 174 M C 1.077 177.358 176.300 -0.032 0.000 1.120 174 M CA 1.337 56.591 55.300 -0.076 0.000 1.166 174 M CB -0.881 31.684 32.600 -0.058 0.000 1.349 174 M HN 0.321 nan 8.290 nan 0.000 0.463 175 D N 0.298 120.696 120.400 -0.004 0.000 2.348 175 D HA -0.012 4.626 4.640 -0.004 0.000 0.216 175 D C 1.020 177.322 176.300 0.003 0.000 0.970 175 D CA 0.392 54.396 54.000 0.006 0.000 0.889 175 D CB -0.053 40.761 40.800 0.024 0.000 0.912 175 D HN 0.419 nan 8.370 nan 0.000 0.524 176 c N -1.457 117.143 118.600 -0.001 0.000 3.249 176 c HA 0.544 5.111 4.570 -0.004 0.000 0.350 176 c C -1.289 172.794 174.090 -0.012 0.000 1.431 176 c CA -1.331 54.996 56.329 -0.004 0.000 1.209 176 c CB 1.032 43.547 42.510 0.007 0.000 1.546 176 c HN -0.049 nan 8.230 nan 0.000 0.450 177 I N 2.568 123.128 120.570 -0.016 0.000 2.321 177 I HA 0.426 4.594 4.170 -0.004 0.000 0.291 177 I C 0.577 176.675 176.117 -0.032 0.000 0.998 177 I CA 0.554 61.840 61.300 -0.023 0.000 1.227 177 I CB 1.236 39.220 38.000 -0.027 0.000 1.368 177 I HN 0.846 nan 8.210 nan 0.000 0.466 178 S N 8.239 123.927 115.700 -0.020 0.000 2.537 178 S HA 0.427 4.895 4.470 -0.004 0.000 0.275 178 S C -1.106 173.433 174.600 -0.101 0.000 1.272 178 S CA -1.088 57.085 58.200 -0.046 0.000 1.050 178 S CB 1.000 64.233 63.200 0.054 0.000 0.961 178 S HN 0.499 nan 8.310 nan 0.000 0.496 179 P HA 0.093 nan 4.420 nan 0.000 0.245 179 P C -0.576 176.629 177.300 -0.159 0.000 1.203 179 P CA 0.309 63.259 63.100 -0.251 0.000 0.792 179 P CB 0.050 31.546 31.700 -0.340 0.000 0.997 180 H N 1.445 120.549 119.070 0.056 0.000 2.741 180 H HA 0.314 4.868 4.556 -0.004 0.000 0.282 180 H C 0.178 175.584 175.328 0.131 0.000 1.122 180 H CA -0.387 55.704 56.048 0.071 0.000 1.293 180 H CB 0.513 30.313 29.762 0.063 0.000 1.415 180 H HN 0.081 nan 8.280 nan 0.000 0.472 181 K N 3.297 123.840 120.400 0.239 0.000 2.244 181 K HA 0.300 4.617 4.320 -0.004 0.000 0.263 181 K C -0.388 176.414 176.600 0.338 0.000 1.103 181 K CA -0.457 56.020 56.287 0.317 0.000 0.966 181 K CB 1.148 33.773 32.500 0.208 0.000 1.429 181 K HN 0.199 nan 8.250 nan 0.000 0.434 182 V N 2.237 122.340 119.914 0.315 0.000 2.383 182 V HA 0.373 4.490 4.120 -0.004 0.000 0.275 182 V C 0.144 176.171 176.094 -0.112 0.000 1.036 182 V CA -0.894 61.450 62.300 0.073 0.000 0.889 182 V CB 1.220 33.112 31.823 0.114 0.000 0.985 182 V HN 0.723 nan 8.190 nan 0.000 0.459 183 A N 6.511 128.931 122.820 -0.666 0.000 2.258 183 A HA 0.785 5.103 4.320 -0.004 0.000 0.316 183 A C -0.496 176.885 177.584 -0.339 0.000 1.279 183 A CA -0.468 51.099 52.037 -0.785 0.000 0.876 183 A CB 0.290 18.391 19.000 -1.498 0.000 1.170 183 A HN 0.809 nan 8.150 nan 0.000 0.520 184 I N 3.482 124.020 120.570 -0.053 0.000 2.304 184 I HA 0.258 4.425 4.170 -0.004 0.000 0.291 184 I C -0.743 175.375 176.117 0.001 0.000 1.018 184 I CA -0.157 61.133 61.300 -0.017 0.000 1.260 184 I CB 1.081 39.153 38.000 0.119 0.000 1.390 184 I HN 0.497 nan 8.210 nan 0.000 0.475 185 I N 7.813 128.327 120.570 -0.093 0.000 2.354 185 I HA 0.381 4.548 4.170 -0.004 0.000 0.292 185 I C -0.224 175.884 176.117 -0.015 0.000 0.989 185 I CA -0.091 61.207 61.300 -0.004 0.000 1.188 185 I CB 1.240 39.255 38.000 0.025 0.000 1.342 185 I HN 0.354 nan 8.210 nan 0.000 0.457 186 I N 8.441 128.982 120.570 -0.048 0.000 2.382 186 I HA 0.364 4.532 4.170 -0.004 0.000 0.286 186 I C -2.379 173.769 176.117 0.052 0.000 1.002 186 I CA -1.986 59.256 61.300 -0.098 0.000 1.135 186 I CB 1.863 39.658 38.000 -0.340 0.000 1.288 186 I HN 0.281 nan 8.210 nan 0.000 0.448 187 P HA 0.266 nan 4.420 nan 0.000 0.281 187 P C -1.165 176.379 177.300 0.407 0.000 1.252 187 P CA 0.003 63.245 63.100 0.235 0.000 0.778 187 P CB 1.083 32.889 31.700 0.176 0.000 0.895 188 F N 2.828 122.923 119.950 0.242 0.000 2.668 188 F HA 0.647 5.171 4.527 -0.004 0.000 0.309 188 F C -1.415 174.473 175.800 0.147 0.000 1.117 188 F CA -0.897 57.178 58.000 0.124 0.000 0.951 188 F CB 2.275 41.279 39.000 0.006 0.000 1.323 188 F HN 0.275 nan 8.300 nan 0.000 0.451 189 R N 4.605 124.626 120.500 -0.799 0.000 3.008 189 R HA 0.181 4.519 4.340 -0.004 0.000 0.284 189 R C -1.174 174.627 176.300 -0.832 0.000 1.187 189 R CA -0.324 55.411 56.100 -0.608 0.000 1.139 189 R CB 0.870 31.066 30.300 -0.173 0.000 1.273 189 R HN 0.959 nan 8.270 nan 0.000 0.410 190 N N 2.385 120.631 118.700 -0.758 0.000 2.727 190 N HA -0.171 4.567 4.740 -0.004 0.000 0.251 190 N C -1.022 174.211 175.510 -0.462 0.000 1.040 190 N CA 0.937 53.728 53.050 -0.431 0.000 0.712 190 N CB -0.099 38.252 38.487 -0.228 0.000 0.912 190 N HN 0.661 nan 8.380 nan 0.000 0.545 191 R N 0.308 120.416 120.500 -0.654 0.000 2.688 191 R HA 0.116 4.454 4.340 -0.004 0.000 0.396 191 R C 0.908 177.363 176.300 0.258 0.000 1.081 191 R CA -0.400 55.577 56.100 -0.205 0.000 1.093 191 R CB 0.551 30.634 30.300 -0.361 0.000 1.338 191 R HN 0.326 nan 8.270 nan 0.000 0.613 192 Q N 1.306 121.285 119.800 0.297 0.000 2.112 192 Q HA -0.171 4.166 4.340 -0.004 0.000 0.206 192 Q C 1.506 177.655 176.000 0.249 0.000 0.987 192 Q CA 1.821 57.820 55.803 0.326 0.000 0.858 192 Q CB 0.263 29.136 28.738 0.225 0.000 0.905 192 Q HN 0.163 nan 8.270 nan 0.000 0.420 193 E N -0.705 119.642 120.200 0.245 0.000 2.077 193 E HA -0.187 4.160 4.350 -0.004 0.000 0.193 193 E C 1.956 178.742 176.600 0.309 0.000 0.989 193 E CA 1.399 57.935 56.400 0.228 0.000 0.800 193 E CB -0.298 29.517 29.700 0.191 0.000 0.746 193 E HN 0.589 nan 8.360 nan 0.000 0.452 194 H N 0.467 119.695 119.070 0.264 0.000 2.357 194 H HA -0.005 4.549 4.556 -0.004 0.000 0.301 194 H C 2.134 177.655 175.328 0.321 0.000 1.082 194 H CA 0.915 57.126 56.048 0.272 0.000 1.342 194 H CB -0.310 29.531 29.762 0.131 0.000 1.389 194 H HN 0.048 nan 8.280 nan 0.000 0.511 195 L N 0.713 122.158 121.223 0.370 0.000 2.012 195 L HA -0.261 4.077 4.340 -0.004 0.000 0.210 195 L C 1.922 178.947 176.870 0.259 0.000 1.073 195 L CA 1.743 56.726 54.840 0.238 0.000 0.748 195 L CB -0.282 41.771 42.059 -0.011 0.000 0.891 195 L HN 0.302 nan 8.230 nan 0.000 0.431 196 K N -0.967 119.545 120.400 0.187 0.000 2.044 196 K HA -0.245 4.072 4.320 -0.004 0.000 0.210 196 K C 1.941 178.641 176.600 0.166 0.000 1.049 196 K CA 2.035 58.385 56.287 0.105 0.000 0.927 196 K CB -0.356 32.125 32.500 -0.031 0.000 0.713 196 K HN 0.301 nan 8.250 nan 0.000 0.443 197 Y N -1.331 119.121 120.300 0.253 0.000 2.293 197 Y HA -0.220 4.328 4.550 -0.004 0.000 0.291 197 Y C 2.207 178.368 175.900 0.434 0.000 1.137 197 Y CA 0.856 59.173 58.100 0.361 0.000 1.202 197 Y CB -0.154 38.559 38.460 0.421 0.000 0.990 197 Y HN 0.257 nan 8.280 nan 0.000 0.537 198 W N 0.555 122.079 121.300 0.373 0.000 2.378 198 W HA -0.200 4.458 4.660 -0.004 0.000 0.313 198 W C 1.825 178.456 176.519 0.186 0.000 1.197 198 W CA 1.820 59.315 57.345 0.250 0.000 1.304 198 W CB -0.558 28.982 29.460 0.133 0.000 1.148 198 W HN -0.058 nan 8.180 nan 0.000 0.494 199 L N -0.501 120.953 121.223 0.386 0.000 2.079 199 L HA -0.282 4.056 4.340 -0.004 0.000 0.210 199 L C 2.451 179.413 176.870 0.154 0.000 1.081 199 L CA 1.799 56.812 54.840 0.287 0.000 0.752 199 L CB -1.342 40.938 42.059 0.367 0.000 0.896 199 L HN 0.116 nan 8.230 nan 0.000 0.433 200 Y N -0.498 119.818 120.300 0.026 0.000 2.165 200 Y HA -0.329 4.219 4.550 -0.004 0.000 0.286 200 Y C 2.241 178.010 175.900 -0.218 0.000 1.155 200 Y CA 1.708 59.740 58.100 -0.113 0.000 1.164 200 Y CB -0.355 37.989 38.460 -0.192 0.000 0.978 200 Y HN 0.066 nan 8.280 nan 0.000 0.513 201 Y N -1.832 118.340 120.300 -0.214 0.000 2.262 201 Y HA -0.099 4.448 4.550 -0.004 0.000 0.295 201 Y C 2.298 177.908 175.900 -0.484 0.000 1.121 201 Y CA 0.385 58.262 58.100 -0.371 0.000 1.144 201 Y CB -0.162 38.178 38.460 -0.200 0.000 1.043 201 Y HN 0.041 nan 8.280 nan 0.000 0.528 202 L N -0.366 120.541 121.223 -0.525 0.000 2.056 202 L HA -0.232 4.105 4.340 -0.004 0.000 0.207 202 L C 2.279 178.794 176.870 -0.592 0.000 1.078 202 L CA 1.855 56.211 54.840 -0.807 0.000 0.749 202 L CB -1.401 39.681 42.059 -1.628 0.000 0.901 202 L HN 0.399 nan 8.230 nan 0.000 0.433 203 H N -0.095 118.738 119.070 -0.395 0.000 2.319 203 H HA -0.136 4.417 4.556 -0.004 0.000 0.297 203 H C -0.315 174.860 175.328 -0.254 0.000 1.097 203 H CA 2.048 57.963 56.048 -0.221 0.000 1.285 203 H CB -1.349 28.366 29.762 -0.079 0.000 1.368 203 H HN 0.273 nan 8.280 nan 0.000 0.495 204 P HA -0.090 nan 4.420 nan 0.000 0.217 204 P C 1.812 178.977 177.300 -0.226 0.000 1.150 204 P CA 1.048 64.029 63.100 -0.199 0.000 0.832 204 P CB -0.104 31.454 31.700 -0.237 0.000 0.787 205 I N -1.326 119.077 120.570 -0.279 0.000 2.226 205 I HA -0.217 3.950 4.170 -0.004 0.000 0.245 205 I C 2.176 178.110 176.117 -0.304 0.000 1.100 205 I CA 1.354 62.478 61.300 -0.292 0.000 1.374 205 I CB -0.703 37.078 38.000 -0.365 0.000 1.057 205 I HN -0.102 nan 8.210 nan 0.000 0.413 206 L N 0.015 120.990 121.223 -0.413 0.000 2.083 206 L HA -0.226 4.111 4.340 -0.004 0.000 0.209 206 L C 2.568 179.326 176.870 -0.187 0.000 1.083 206 L CA 1.409 55.980 54.840 -0.448 0.000 0.752 206 L CB -0.678 40.748 42.059 -1.055 0.000 0.899 206 L HN 0.311 nan 8.230 nan 0.000 0.433 207 Q N -0.329 119.347 119.800 -0.206 0.000 2.172 207 Q HA -0.111 4.226 4.340 -0.004 0.000 0.200 207 Q C 2.326 178.255 176.000 -0.117 0.000 0.964 207 Q CA 0.917 56.539 55.803 -0.302 0.000 0.855 207 Q CB -0.007 28.378 28.738 -0.589 0.000 0.918 207 Q HN 0.426 nan 8.270 nan 0.000 0.444 208 R N 0.488 120.914 120.500 -0.123 0.000 2.148 208 R HA -0.095 4.243 4.340 -0.004 0.000 0.227 208 R C 1.748 178.027 176.300 -0.035 0.000 1.103 208 R CA 0.920 56.973 56.100 -0.077 0.000 0.983 208 R CB 0.059 30.293 30.300 -0.110 0.000 0.874 208 R HN 0.380 nan 8.270 nan 0.000 0.451 209 Q N 0.230 120.013 119.800 -0.028 0.000 2.425 209 Q HA -0.006 4.332 4.340 -0.004 0.000 0.204 209 Q C -0.308 175.758 176.000 0.111 0.000 0.933 209 Q CA 0.061 55.880 55.803 0.027 0.000 0.939 209 Q CB 0.475 29.220 28.738 0.011 0.000 1.044 209 Q HN 0.224 nan 8.270 nan 0.000 0.513 210 Q N 0.257 120.146 119.800 0.149 0.000 2.461 210 Q HA -0.166 4.171 4.340 -0.004 0.000 0.298 210 Q C -1.232 174.938 176.000 0.284 0.000 1.399 210 Q CA 0.189 56.129 55.803 0.229 0.000 0.778 210 Q CB -1.842 26.990 28.738 0.157 0.000 1.130 210 Q HN 0.346 nan 8.270 nan 0.000 0.407 211 L N -0.099 121.347 121.223 0.372 0.000 2.325 211 L HA 0.509 4.846 4.340 -0.004 0.000 0.278 211 L C 0.344 177.525 176.870 0.518 0.000 1.023 211 L CA -1.007 54.083 54.840 0.417 0.000 0.811 211 L CB 1.142 43.416 42.059 0.360 0.000 1.249 211 L HN 0.002 nan 8.230 nan 0.000 0.431 212 D N 2.341 122.958 120.400 0.361 0.000 2.441 212 D HA 0.249 4.886 4.640 -0.004 0.000 0.221 212 D C -0.996 175.513 176.300 0.349 0.000 1.156 212 D CA -0.024 54.117 54.000 0.235 0.000 0.896 212 D CB 0.119 41.031 40.800 0.187 0.000 1.028 212 D HN 0.322 nan 8.370 nan 0.000 0.509 213 Y N 0.894 121.340 120.300 0.242 0.000 2.662 213 Y HA 0.870 5.417 4.550 -0.004 0.000 0.335 213 Y C -0.252 175.788 175.900 0.234 0.000 1.066 213 Y CA -1.426 56.825 58.100 0.252 0.000 1.116 213 Y CB 1.241 39.815 38.460 0.191 0.000 1.308 213 Y HN 0.217 nan 8.280 nan 0.000 0.502 214 G N 1.386 110.465 108.800 0.464 0.000 2.667 214 G HA2 0.613 4.570 3.960 -0.004 0.000 0.298 214 G HA3 0.613 4.570 3.960 -0.004 0.000 0.298 214 G C -2.090 172.920 174.900 0.183 0.000 1.377 214 G CA -0.964 44.292 45.100 0.260 0.000 0.964 214 G HN 0.532 nan 8.290 nan 0.000 0.493 215 I N 1.050 121.619 120.570 -0.000 0.000 2.354 215 I HA 0.402 4.570 4.170 -0.004 0.000 0.292 215 I C -1.131 174.804 176.117 -0.303 0.000 0.989 215 I CA -1.338 59.963 61.300 0.002 0.000 1.188 215 I CB 1.036 39.144 38.000 0.181 0.000 1.342 215 I HN 0.381 nan 8.210 nan 0.000 0.457 216 Y N 4.740 125.064 120.300 0.042 0.000 2.331 216 Y HA 0.460 5.008 4.550 -0.004 0.000 0.334 216 Y C 0.041 175.925 175.900 -0.026 0.000 0.960 216 Y CA -0.880 57.247 58.100 0.044 0.000 1.130 216 Y CB 2.097 40.574 38.460 0.028 0.000 1.164 216 Y HN 0.186 nan 8.280 nan 0.000 0.458 217 V N 5.828 125.801 119.914 0.099 0.000 2.328 217 V HA 0.315 4.432 4.120 -0.004 0.000 0.278 217 V C -0.295 175.834 176.094 0.058 0.000 1.021 217 V CA -0.677 61.590 62.300 -0.055 0.000 0.838 217 V CB 0.712 32.360 31.823 -0.291 0.000 0.999 217 V HN 0.512 nan 8.190 nan 0.000 0.447 218 I N 4.425 125.058 120.570 0.105 0.000 2.297 218 I HA 0.313 4.481 4.170 -0.004 0.000 0.291 218 I C 0.183 176.431 176.117 0.219 0.000 1.033 218 I CA -0.252 61.130 61.300 0.137 0.000 1.253 218 I CB 0.789 38.844 38.000 0.092 0.000 1.396 218 I HN 0.558 nan 8.210 nan 0.000 0.476 219 N N 5.805 124.647 118.700 0.237 0.000 2.426 219 N HA 0.092 4.829 4.740 -0.004 0.000 0.257 219 N C -0.317 175.347 175.510 0.258 0.000 1.002 219 N CA -0.297 52.965 53.050 0.353 0.000 0.942 219 N CB 1.070 39.770 38.487 0.355 0.000 1.112 219 N HN 0.512 nan 8.380 nan 0.000 0.499 220 Q N 3.251 123.212 119.800 0.268 0.000 2.307 220 Q HA 0.262 4.599 4.340 -0.004 0.000 0.261 220 Q C 0.578 176.689 176.000 0.184 0.000 1.051 220 Q CA -0.306 55.620 55.803 0.206 0.000 0.911 220 Q CB 0.644 29.528 28.738 0.243 0.000 1.227 220 Q HN 0.827 nan 8.270 nan 0.000 0.418 221 A N 4.192 127.110 122.820 0.163 0.000 1.929 221 A HA 0.003 4.321 4.320 -0.004 0.000 0.216 221 A C 1.201 178.861 177.584 0.126 0.000 1.176 221 A CA 1.089 53.211 52.037 0.143 0.000 0.628 221 A CB -0.839 18.242 19.000 0.135 0.000 0.816 221 A HN 0.882 nan 8.150 nan 0.000 0.444 222 G N -1.002 107.880 108.800 0.137 0.000 2.277 222 G HA2 0.149 4.106 3.960 -0.004 0.000 0.379 222 G HA3 0.149 4.106 3.960 -0.004 0.000 0.379 222 G C 0.417 175.378 174.900 0.102 0.000 1.354 222 G CA 0.523 45.696 45.100 0.121 0.000 1.158 222 G HN 0.437 nan 8.290 nan 0.000 0.629 223 E N -1.773 118.482 120.200 0.091 0.000 2.904 223 E HA 0.159 4.507 4.350 -0.004 0.000 0.162 223 E C -0.147 176.494 176.600 0.069 0.000 0.909 223 E CA -0.168 56.275 56.400 0.072 0.000 1.368 223 E CB 0.563 30.293 29.700 0.050 0.000 1.007 223 E HN 0.299 nan 8.360 nan 0.000 0.451 224 S N 0.585 116.341 115.700 0.093 0.000 2.707 224 S HA 0.408 4.875 4.470 -0.004 0.000 0.276 224 S C 0.383 175.080 174.600 0.161 0.000 1.179 224 S CA -0.594 57.657 58.200 0.085 0.000 0.992 224 S CB 0.784 64.020 63.200 0.060 0.000 1.030 224 S HN 0.193 nan 8.310 nan 0.000 0.554 225 M N 1.822 121.525 119.600 0.172 0.000 2.246 225 M HA 0.078 4.555 4.480 -0.004 0.000 0.327 225 M C -0.183 176.278 176.300 0.269 0.000 1.090 225 M CA 0.227 55.648 55.300 0.202 0.000 1.087 225 M CB -0.649 32.042 32.600 0.151 0.000 1.587 225 M HN 0.593 nan 8.290 nan 0.000 0.444 226 F N 3.948 123.914 119.950 0.026 0.000 2.541 226 F HA 0.078 4.602 4.527 -0.004 0.000 0.378 226 F C 0.527 176.248 175.800 -0.131 0.000 1.068 226 F CA -0.097 57.883 58.000 -0.033 0.000 1.199 226 F CB 0.045 39.008 39.000 -0.060 0.000 1.091 226 F HN 0.469 nan 8.300 nan 0.000 0.555 227 N N 6.734 124.983 118.700 -0.752 0.000 2.817 227 N HA 0.146 4.884 4.740 -0.004 0.000 0.234 227 N C 1.156 176.095 175.510 -0.953 0.000 1.066 227 N CA -0.157 52.374 53.050 -0.864 0.000 0.926 227 N CB 0.294 38.125 38.487 -1.092 0.000 1.176 227 N HN 0.839 nan 8.380 nan 0.000 0.506 228 R N 2.386 122.336 120.500 -0.917 0.000 2.080 228 R HA -0.122 4.216 4.340 -0.004 0.000 0.236 228 R C 1.512 177.576 176.300 -0.393 0.000 1.137 228 R CA 1.824 57.523 56.100 -0.668 0.000 0.943 228 R CB -0.092 30.020 30.300 -0.314 0.000 0.846 228 R HN 0.519 nan 8.270 nan 0.000 0.431 229 A N 1.159 123.758 122.820 -0.367 0.000 1.902 229 A HA -0.208 4.109 4.320 -0.004 0.000 0.217 229 A C 2.125 179.608 177.584 -0.169 0.000 1.181 229 A CA 1.695 53.579 52.037 -0.255 0.000 0.623 229 A CB -0.460 18.361 19.000 -0.298 0.000 0.818 229 A HN 0.380 nan 8.150 nan 0.000 0.443 230 K N -0.432 119.791 120.400 -0.296 0.000 2.057 230 K HA -0.032 4.286 4.320 -0.004 0.000 0.206 230 K C 1.849 178.330 176.600 -0.199 0.000 1.050 230 K CA 1.213 57.353 56.287 -0.244 0.000 0.935 230 K CB -0.294 31.988 32.500 -0.365 0.000 0.715 230 K HN 0.486 nan 8.250 nan 0.000 0.439 231 L N 0.943 122.019 121.223 -0.244 0.000 2.083 231 L HA -0.189 4.149 4.340 -0.004 0.000 0.209 231 L C 2.272 179.115 176.870 -0.045 0.000 1.083 231 L CA 0.897 55.643 54.840 -0.158 0.000 0.752 231 L CB -0.357 41.608 42.059 -0.158 0.000 0.899 231 L HN 0.213 nan 8.230 nan 0.000 0.433 232 L N -0.453 120.780 121.223 0.018 0.000 2.083 232 L HA -0.198 4.140 4.340 -0.004 0.000 0.209 232 L C 2.347 179.325 176.870 0.180 0.000 1.083 232 L CA 0.966 55.925 54.840 0.198 0.000 0.752 232 L CB -0.627 41.586 42.059 0.257 0.000 0.899 232 L HN 0.369 nan 8.230 nan 0.000 0.433 233 N N -0.152 118.602 118.700 0.091 0.000 2.142 233 N HA -0.133 4.604 4.740 -0.004 0.000 0.186 233 N C 1.899 177.433 175.510 0.039 0.000 1.023 233 N CA 1.060 54.165 53.050 0.091 0.000 0.852 233 N CB -0.374 38.137 38.487 0.040 0.000 0.998 233 N HN 0.073 nan 8.380 nan 0.000 0.424 234 V N 0.838 120.673 119.914 -0.132 0.000 2.392 234 V HA -0.180 3.937 4.120 -0.004 0.000 0.249 234 V C 2.360 178.378 176.094 -0.127 0.000 1.059 234 V CA 2.031 64.124 62.300 -0.346 0.000 1.051 234 V CB -1.171 30.299 31.823 -0.590 0.000 0.658 234 V HN 0.361 nan 8.190 nan 0.000 0.455 235 G N -1.056 107.729 108.800 -0.025 0.000 2.422 235 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.218 235 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.218 235 G C 1.525 176.404 174.900 -0.036 0.000 1.146 235 G CA 0.949 46.044 45.100 -0.008 0.000 0.769 235 G HN 0.516 nan 8.290 nan 0.000 0.547 236 F N 1.389 121.244 119.950 -0.159 0.000 2.075 236 F HA 0.059 4.584 4.527 -0.004 0.000 0.297 236 F C 2.645 178.340 175.800 -0.175 0.000 1.113 236 F CA 1.855 59.636 58.000 -0.366 0.000 1.218 236 F CB -0.084 38.535 39.000 -0.634 0.000 0.984 236 F HN -0.009 nan 8.300 nan 0.000 0.472 237 K N -0.120 120.281 120.400 0.002 0.000 2.097 237 K HA -0.144 4.174 4.320 -0.004 0.000 0.205 237 K C 1.967 178.543 176.600 -0.039 0.000 1.050 237 K CA 1.429 57.701 56.287 -0.024 0.000 0.938 237 K CB -0.182 32.439 32.500 0.201 0.000 0.718 237 K HN 0.307 nan 8.250 nan 0.000 0.442 238 E N 0.349 120.534 120.200 -0.026 0.000 2.112 238 E HA -0.080 4.267 4.350 -0.004 0.000 0.190 238 E C 1.929 178.466 176.600 -0.106 0.000 0.979 238 E CA 0.758 57.154 56.400 -0.008 0.000 0.814 238 E CB -0.084 29.633 29.700 0.028 0.000 0.762 238 E HN 0.249 nan 8.360 nan 0.000 0.460 239 A N 1.106 123.740 122.820 -0.310 0.000 2.015 239 A HA -0.080 4.237 4.320 -0.004 0.000 0.219 239 A C 2.256 179.895 177.584 0.092 0.000 1.163 239 A CA 0.721 52.490 52.037 -0.447 0.000 0.646 239 A CB -0.565 17.938 19.000 -0.827 0.000 0.806 239 A HN 0.168 nan 8.150 nan 0.000 0.448 240 L N -0.943 120.289 121.223 0.016 0.000 2.376 240 L HA -0.108 4.230 4.340 -0.004 0.000 0.219 240 L C 2.213 179.116 176.870 0.054 0.000 1.133 240 L CA 0.947 55.822 54.840 0.058 0.000 0.816 240 L CB -0.227 41.754 42.059 -0.130 0.000 0.933 240 L HN 0.364 nan 8.230 nan 0.000 0.449 241 K N -0.430 120.005 120.400 0.057 0.000 2.288 241 K HA -0.103 4.215 4.320 -0.004 0.000 0.201 241 K C 1.082 177.741 176.600 0.099 0.000 1.048 241 K CA 0.814 57.142 56.287 0.068 0.000 0.956 241 K CB 0.100 32.644 32.500 0.074 0.000 0.746 241 K HN 0.229 nan 8.250 nan 0.000 0.461 242 D N -1.192 119.304 120.400 0.160 0.000 2.262 242 D HA 0.016 4.654 4.640 -0.004 0.000 0.212 242 D C -0.303 176.094 176.300 0.162 0.000 0.964 242 D CA 0.870 54.983 54.000 0.188 0.000 0.875 242 D CB 0.353 41.351 40.800 0.330 0.000 0.996 242 D HN -0.012 nan 8.370 nan 0.000 0.497 243 Y N -0.215 119.991 120.300 -0.156 0.000 2.624 243 Y HA 0.176 4.724 4.550 -0.004 0.000 0.334 243 Y C -1.492 174.161 175.900 -0.412 0.000 1.155 243 Y CA -1.626 56.233 58.100 -0.401 0.000 1.046 243 Y CB 1.399 39.396 38.460 -0.773 0.000 1.316 243 Y HN -0.227 nan 8.280 nan 0.000 0.457 244 D N 2.139 122.110 120.400 -0.716 0.000 2.688 244 D HA 0.126 4.763 4.640 -0.004 0.000 0.228 244 D C -1.202 174.830 176.300 -0.447 0.000 1.116 244 D CA 0.186 53.894 54.000 -0.486 0.000 1.023 244 D CB -0.846 39.692 40.800 -0.438 0.000 1.100 244 D HN 0.342 nan 8.370 nan 0.000 0.487 245 Y N 1.203 121.431 120.300 -0.121 0.000 2.397 245 Y HA 0.108 4.655 4.550 -0.004 0.000 0.335 245 Y C 1.501 177.345 175.900 -0.094 0.000 1.213 245 Y CA -0.363 57.663 58.100 -0.123 0.000 1.391 245 Y CB 0.742 39.024 38.460 -0.296 0.000 1.293 245 Y HN 0.395 nan 8.280 nan 0.000 0.557 246 N N 0.113 118.867 118.700 0.091 0.000 2.160 246 N HA 0.139 4.876 4.740 -0.004 0.000 0.226 246 N C -1.109 174.481 175.510 0.134 0.000 1.256 246 N CA -0.215 52.919 53.050 0.141 0.000 0.890 246 N CB 0.464 39.016 38.487 0.108 0.000 1.116 246 N HN 0.393 nan 8.380 nan 0.000 0.517 247 c N 0.305 118.846 118.600 -0.098 0.000 2.782 247 c HA 0.742 5.309 4.570 -0.004 0.000 0.328 247 c C -2.070 171.699 174.090 -0.536 0.000 1.145 247 c CA -0.925 55.357 56.329 -0.079 0.000 1.358 247 c CB -0.191 42.322 42.510 0.005 0.000 1.841 247 c HN 0.258 nan 8.230 nan 0.000 0.477 248 F N 4.604 124.519 119.950 -0.060 0.000 2.536 248 F HA 0.586 5.111 4.527 -0.004 0.000 0.322 248 F C 0.057 175.567 175.800 -0.484 0.000 1.144 248 F CA -0.716 57.071 58.000 -0.355 0.000 0.924 248 F CB 1.986 40.680 39.000 -0.510 0.000 1.181 248 F HN 0.333 nan 8.300 nan 0.000 0.438 249 V N 4.205 123.884 119.914 -0.391 0.000 2.394 249 V HA 0.363 4.481 4.120 -0.004 0.000 0.282 249 V C -0.645 175.168 176.094 -0.469 0.000 1.031 249 V CA -0.769 61.359 62.300 -0.287 0.000 0.881 249 V CB 1.267 33.018 31.823 -0.121 0.000 0.982 249 V HN 0.473 nan 8.190 nan 0.000 0.451 250 F N 3.210 123.203 119.950 0.073 0.000 2.388 250 F HA 0.610 5.135 4.527 -0.004 0.000 0.358 250 F C 0.511 176.313 175.800 0.003 0.000 1.122 250 F CA -0.067 57.975 58.000 0.070 0.000 1.056 250 F CB 1.829 40.918 39.000 0.149 0.000 1.155 250 F HN 0.430 nan 8.300 nan 0.000 0.461 251 S N 2.498 118.262 115.700 0.106 0.000 2.538 251 S HA 0.390 4.857 4.470 -0.004 0.000 0.288 251 S C -0.958 173.649 174.600 0.013 0.000 1.108 251 S CA -0.945 57.301 58.200 0.076 0.000 0.971 251 S CB 0.917 64.221 63.200 0.173 0.000 1.041 251 S HN 0.484 nan 8.310 nan 0.000 0.483 252 D N 2.226 122.653 120.400 0.045 0.000 2.357 252 D HA 0.062 4.700 4.640 -0.004 0.000 0.242 252 D C 1.243 177.523 176.300 -0.034 0.000 1.153 252 D CA -0.127 53.888 54.000 0.025 0.000 0.918 252 D CB 1.421 42.249 40.800 0.047 0.000 1.181 252 D HN 0.308 nan 8.370 nan 0.000 0.435 253 V N 1.230 121.110 119.914 -0.056 0.000 3.041 253 V HA -0.161 3.957 4.120 -0.004 0.000 0.260 253 V C 0.911 177.095 176.094 0.151 0.000 1.105 253 V CA 1.472 63.721 62.300 -0.086 0.000 1.125 253 V CB -0.274 31.558 31.823 0.015 0.000 0.730 253 V HN 0.498 nan 8.190 nan 0.000 0.479 254 D N -0.414 120.056 120.400 0.117 0.000 2.460 254 D HA 0.139 4.777 4.640 -0.004 0.000 0.229 254 D C 0.049 176.412 176.300 0.105 0.000 1.170 254 D CA -0.040 54.048 54.000 0.148 0.000 0.827 254 D CB -0.370 40.467 40.800 0.060 0.000 0.973 254 D HN 0.418 nan 8.370 nan 0.000 0.496 255 L N 0.538 121.889 121.223 0.214 0.000 2.385 255 L HA 0.473 4.811 4.340 -0.004 0.000 0.273 255 L C -0.666 176.344 176.870 0.233 0.000 0.990 255 L CA -0.948 53.989 54.840 0.162 0.000 0.821 255 L CB 2.242 44.384 42.059 0.138 0.000 1.279 255 L HN -0.092 nan 8.230 nan 0.000 0.412 256 I N 4.327 124.957 120.570 0.101 0.000 2.465 256 I HA 0.421 4.589 4.170 -0.004 0.000 0.291 256 I C -2.314 173.785 176.117 -0.030 0.000 1.014 256 I CA -2.118 59.174 61.300 -0.013 0.000 1.093 256 I CB 2.073 40.005 38.000 -0.113 0.000 1.267 256 I HN 0.291 nan 8.210 nan 0.000 0.431 257 P HA 0.308 nan 4.420 nan 0.000 0.277 257 P C -0.190 177.067 177.300 -0.072 0.000 1.240 257 P CA -0.439 62.664 63.100 0.006 0.000 0.798 257 P CB 1.381 33.120 31.700 0.065 0.000 0.979 258 M N 0.840 120.424 119.600 -0.027 0.000 2.419 258 M HA 0.168 4.645 4.480 -0.004 0.000 0.252 258 M C 0.375 176.651 176.300 -0.040 0.000 1.143 258 M CA 0.287 55.556 55.300 -0.051 0.000 0.985 258 M CB -0.085 32.510 32.600 -0.008 0.000 1.489 258 M HN 0.326 nan 8.290 nan 0.000 0.484 259 N N 0.878 119.563 118.700 -0.025 0.000 2.697 259 N HA 0.005 4.742 4.740 -0.004 0.000 0.271 259 N C -0.768 174.735 175.510 -0.012 0.000 1.149 259 N CA -0.141 52.906 53.050 -0.005 0.000 0.939 259 N CB 1.014 39.526 38.487 0.041 0.000 1.534 259 N HN 0.077 nan 8.380 nan 0.000 0.556 260 D N 1.428 121.778 120.400 -0.083 0.000 2.407 260 D HA -0.113 4.524 4.640 -0.004 0.000 0.234 260 D C 0.715 176.949 176.300 -0.111 0.000 1.029 260 D CA 0.858 54.785 54.000 -0.120 0.000 0.937 260 D CB -0.181 40.516 40.800 -0.171 0.000 0.882 260 D HN 0.506 nan 8.370 nan 0.000 0.531 261 H N -0.199 118.883 119.070 0.021 0.000 2.548 261 H HA 0.060 4.614 4.556 -0.004 0.000 0.268 261 H C 0.338 175.714 175.328 0.079 0.000 0.975 261 H CA 0.334 56.410 56.048 0.046 0.000 1.195 261 H CB 0.054 29.835 29.762 0.032 0.000 1.397 261 H HN 0.123 nan 8.280 nan 0.000 0.572 262 N N 1.862 120.668 118.700 0.177 0.000 2.807 262 N HA -0.032 4.706 4.740 -0.004 0.000 0.259 262 N C -0.766 174.884 175.510 0.235 0.000 1.149 262 N CA -0.011 53.138 53.050 0.164 0.000 1.042 262 N CB -0.053 38.510 38.487 0.126 0.000 1.367 262 N HN -0.027 nan 8.380 nan 0.000 0.516 263 T N 2.909 117.619 114.554 0.259 0.000 2.902 263 T HA -0.046 4.301 4.350 -0.004 0.000 0.301 263 T C 0.392 175.284 174.700 0.319 0.000 1.012 263 T CA 0.280 62.540 62.100 0.266 0.000 1.151 263 T CB 0.191 69.190 68.868 0.218 0.000 0.946 263 T HN 0.240 nan 8.240 nan 0.000 0.542 264 Y N 4.284 124.595 120.300 0.019 0.000 2.851 264 Y HA 0.235 4.782 4.550 -0.004 0.000 0.369 264 Y C 1.214 177.108 175.900 -0.010 0.000 1.226 264 Y CA -0.896 57.209 58.100 0.008 0.000 1.949 264 Y CB -0.798 37.630 38.460 -0.053 0.000 2.059 264 Y HN 0.595 nan 8.280 nan 0.000 0.420 265 R N -1.915 118.631 120.500 0.077 0.000 2.947 265 R HA 0.801 5.138 4.340 -0.004 0.000 0.253 265 R C -1.216 175.094 176.300 0.016 0.000 1.208 265 R CA -0.791 55.251 56.100 -0.096 0.000 1.012 265 R CB 0.380 30.372 30.300 -0.515 0.000 1.267 265 R HN 0.088 nan 8.270 nan 0.000 0.473 266 c N 0.364 118.907 118.600 -0.096 0.000 2.398 266 c HA 0.667 5.235 4.570 -0.004 0.000 0.364 266 c C -0.548 173.500 174.090 -0.069 0.000 1.219 266 c CA -0.213 56.171 56.329 0.091 0.000 2.312 266 c CB -0.147 42.429 42.510 0.111 0.000 2.428 266 c HN 0.532 nan 8.230 nan 0.000 0.564 267 F N 0.051 120.041 119.950 0.065 0.000 2.740 267 F HA 0.374 4.899 4.527 -0.004 0.000 0.357 267 F C 1.568 177.420 175.800 0.086 0.000 1.141 267 F CA -0.598 57.444 58.000 0.070 0.000 1.044 267 F CB 0.665 39.704 39.000 0.066 0.000 1.430 267 F HN 0.550 nan 8.300 nan 0.000 0.518 268 S N -0.977 114.887 115.700 0.274 0.000 2.507 268 S HA 0.063 4.531 4.470 -0.004 0.000 0.235 268 S C 0.201 174.898 174.600 0.161 0.000 0.988 268 S CA 0.547 58.852 58.200 0.175 0.000 0.944 268 S CB -0.291 62.992 63.200 0.138 0.000 0.762 268 S HN 0.514 nan 8.310 nan 0.000 0.526 269 Q N 0.563 120.479 119.800 0.194 0.000 2.456 269 Q HA 0.512 4.850 4.340 -0.004 0.000 0.283 269 Q C -3.172 172.935 176.000 0.179 0.000 1.084 269 Q CA -2.418 53.468 55.803 0.140 0.000 0.801 269 Q CB 1.448 30.241 28.738 0.092 0.000 1.434 269 Q HN 0.018 nan 8.270 nan 0.000 0.419 270 P HA -0.006 nan 4.420 nan 0.000 0.263 270 P C -0.601 176.872 177.300 0.288 0.000 1.175 270 P CA 0.407 63.646 63.100 0.232 0.000 0.761 270 P CB 0.446 32.211 31.700 0.108 0.000 0.794 271 R N 2.388 123.095 120.500 0.344 0.000 2.387 271 R HA 0.280 4.618 4.340 -0.004 0.000 0.314 271 R C -0.618 175.806 176.300 0.207 0.000 0.958 271 R CA -0.445 55.779 56.100 0.205 0.000 0.846 271 R CB 0.458 30.795 30.300 0.063 0.000 1.147 271 R HN 0.538 nan 8.270 nan 0.000 0.447 272 H N 6.126 125.226 119.070 0.051 0.000 2.690 272 H HA 0.212 4.766 4.556 -0.004 0.000 0.289 272 H C 0.421 175.666 175.328 -0.139 0.000 1.089 272 H CA -0.248 55.724 56.048 -0.126 0.000 1.299 272 H CB 0.856 30.630 29.762 0.019 0.000 1.405 272 H HN 0.679 nan 8.280 nan 0.000 0.463 273 I N 2.881 123.193 120.570 -0.429 0.000 2.385 273 I HA -0.147 4.021 4.170 -0.004 0.000 0.244 273 I C 1.330 177.222 176.117 -0.374 0.000 1.089 273 I CA 0.453 61.532 61.300 -0.368 0.000 1.410 273 I CB -0.013 37.764 38.000 -0.371 0.000 1.117 273 I HN 0.493 nan 8.210 nan 0.000 0.429 274 S N 1.261 116.715 115.700 -0.411 0.000 4.051 274 S HA 0.150 4.618 4.470 -0.004 0.000 0.215 274 S C 0.964 175.408 174.600 -0.260 0.000 1.289 274 S CA -0.441 57.631 58.200 -0.214 0.000 0.907 274 S CB -0.050 63.114 63.200 -0.059 0.000 1.603 274 S HN 0.090 nan 8.310 nan 0.000 0.453 275 V N 1.364 121.150 119.914 -0.214 0.000 2.407 275 V HA 0.191 4.308 4.120 -0.004 0.000 0.245 275 V C 1.477 177.625 176.094 0.089 0.000 1.041 275 V CA 1.447 63.709 62.300 -0.064 0.000 1.040 275 V CB -0.640 31.156 31.823 -0.045 0.000 0.671 275 V HN 0.926 nan 8.190 nan 0.000 0.455 276 A N 0.493 123.374 122.820 0.101 0.000 2.586 276 A HA 0.711 5.029 4.320 -0.004 0.000 0.320 276 A C -0.473 177.222 177.584 0.186 0.000 1.281 276 A CA -0.366 51.782 52.037 0.186 0.000 0.775 276 A CB 0.276 19.424 19.000 0.247 0.000 1.122 276 A HN 0.333 nan 8.150 nan 0.000 0.470 277 M N 2.140 121.760 119.600 0.032 0.000 2.188 277 M HA 0.186 4.664 4.480 -0.004 0.000 0.357 277 M C 1.129 177.100 176.300 -0.548 0.000 1.204 277 M CA -0.620 54.563 55.300 -0.195 0.000 1.095 277 M CB 1.270 33.701 32.600 -0.281 0.000 1.604 277 M HN 0.828 nan 8.290 nan 0.000 0.464 278 D N 3.748 123.635 120.400 -0.856 0.000 2.133 278 D HA -0.279 4.358 4.640 -0.004 0.000 0.192 278 D C 1.395 177.284 176.300 -0.685 0.000 1.001 278 D CA 1.947 55.174 54.000 -1.289 0.000 0.844 278 D CB -0.479 39.874 40.800 -0.744 0.000 0.944 278 D HN 0.698 nan 8.370 nan 0.000 0.447 279 K N 0.440 120.519 120.400 -0.535 0.000 2.281 279 K HA -0.151 4.167 4.320 -0.004 0.000 0.203 279 K C 1.225 177.673 176.600 -0.254 0.000 1.046 279 K CA 0.849 56.880 56.287 -0.427 0.000 0.938 279 K CB -0.658 31.500 32.500 -0.570 0.000 0.737 279 K HN 0.335 nan 8.250 nan 0.000 0.458 280 F N 0.962 120.774 119.950 -0.229 0.000 2.750 280 F HA 0.276 4.801 4.527 -0.004 0.000 0.297 280 F C 0.882 176.591 175.800 -0.153 0.000 1.138 280 F CA -0.286 57.610 58.000 -0.173 0.000 1.346 280 F CB 0.901 39.795 39.000 -0.178 0.000 0.965 280 F HN 0.267 nan 8.300 nan 0.000 0.514 281 G N 0.136 108.912 108.800 -0.039 0.000 2.198 281 G HA2 -0.369 3.589 3.960 -0.004 0.000 0.260 281 G HA3 -0.369 3.589 3.960 -0.004 0.000 0.260 281 G C 0.373 175.329 174.900 0.093 0.000 1.025 281 G CA 0.071 45.168 45.100 -0.005 0.000 0.769 281 G HN 0.556 nan 8.290 nan 0.000 0.507 282 F N -1.142 118.833 119.950 0.042 0.000 3.084 282 F HA -0.270 4.254 4.527 -0.004 0.000 0.286 282 F C 1.195 177.014 175.800 0.032 0.000 0.855 282 F CA 1.340 59.356 58.000 0.026 0.000 1.091 282 F CB -1.714 37.291 39.000 0.008 0.000 1.177 282 F HN 1.099 nan 8.300 nan 0.000 0.542 283 S N -0.468 115.335 115.700 0.171 0.000 2.548 283 S HA 0.710 5.177 4.470 -0.004 0.000 0.286 283 S C -0.647 173.994 174.600 0.067 0.000 1.098 283 S CA -1.217 57.051 58.200 0.113 0.000 0.930 283 S CB 2.328 65.574 63.200 0.077 0.000 1.070 283 S HN 0.266 nan 8.310 nan 0.000 0.480 284 L N 3.128 124.382 121.223 0.052 0.000 2.477 284 L HA 0.364 4.701 4.340 -0.004 0.000 0.272 284 L C -1.629 175.178 176.870 -0.104 0.000 1.157 284 L CA -1.230 53.617 54.840 0.011 0.000 0.889 284 L CB 0.084 42.182 42.059 0.064 0.000 1.158 284 L HN 0.556 nan 8.230 nan 0.000 0.473 285 P HA -0.146 nan 4.420 nan 0.000 0.216 285 P C -1.549 175.708 177.300 -0.073 0.000 1.154 285 P CA 1.610 64.477 63.100 -0.388 0.000 0.865 285 P CB -0.046 31.111 31.700 -0.904 0.000 0.789 286 Y N -8.767 111.472 120.300 -0.102 0.000 2.598 286 Y HA 0.250 4.798 4.550 -0.003 0.000 0.333 286 Y C 0.767 176.655 175.900 -0.019 0.000 1.196 286 Y CA -1.124 56.936 58.100 -0.066 0.000 1.145 286 Y CB -0.317 38.083 38.460 -0.100 0.000 1.349 286 Y HN -0.428 nan 8.280 nan 0.000 0.469 287 V N 0.956 120.937 119.914 0.111 0.000 2.428 287 V HA -0.325 3.793 4.120 -0.004 0.000 0.255 287 V C 1.695 177.782 176.094 -0.011 0.000 1.080 287 V CA 2.557 64.895 62.300 0.062 0.000 1.083 287 V CB -0.548 31.318 31.823 0.070 0.000 0.665 287 V HN 0.897 nan 8.190 nan 0.000 0.461 288 Q N -0.833 118.925 119.800 -0.070 0.000 2.237 288 Q HA 0.104 4.442 4.340 -0.004 0.000 0.252 288 Q C -0.117 175.570 176.000 -0.522 0.000 0.877 288 Q CA -0.504 54.917 55.803 -0.636 0.000 1.011 288 Q CB -0.349 27.653 28.738 -1.227 0.000 1.118 288 Q HN 0.618 nan 8.270 nan 0.000 0.458 289 Y N 0.622 120.525 120.300 -0.662 0.000 2.359 289 Y HA 0.319 4.866 4.550 -0.004 0.000 0.334 289 Y C -0.737 174.840 175.900 -0.539 0.000 1.058 289 Y CA -1.291 56.307 58.100 -0.836 0.000 1.244 289 Y CB 0.584 38.414 38.460 -1.050 0.000 1.187 289 Y HN 0.124 nan 8.280 nan 0.000 0.510 290 F N 4.952 124.197 119.950 -1.176 0.000 2.811 290 F HA 0.506 5.030 4.527 -0.004 0.000 0.342 290 F C 0.411 175.721 175.800 -0.817 0.000 1.203 290 F CA -0.541 56.860 58.000 -0.998 0.000 1.173 290 F CB 0.043 38.822 39.000 -0.367 0.000 1.094 290 F HN 0.622 nan 8.300 nan 0.000 0.510 291 G N -0.440 107.543 108.800 -1.361 0.000 2.511 291 G HA2 0.505 4.463 3.960 -0.004 0.000 0.316 291 G HA3 0.505 4.463 3.960 -0.004 0.000 0.316 291 G C 0.587 175.324 174.900 -0.273 0.000 1.210 291 G CA 0.098 44.788 45.100 -0.684 0.000 0.969 291 G HN 0.859 nan 8.290 nan 0.000 0.492 292 G N -1.714 107.056 108.800 -0.050 0.000 3.692 292 G HA2 -0.087 3.870 3.960 -0.004 0.000 0.265 292 G HA3 -0.087 3.870 3.960 -0.004 0.000 0.265 292 G C -0.262 174.632 174.900 -0.009 0.000 1.733 292 G CA 0.404 45.535 45.100 0.052 0.000 1.144 292 G HN 1.712 nan 8.290 nan 0.000 0.602 293 V N 1.644 121.518 119.914 -0.065 0.000 2.623 293 V HA 0.764 4.882 4.120 -0.004 0.000 0.304 293 V C 0.078 176.045 176.094 -0.212 0.000 1.054 293 V CA 0.278 62.515 62.300 -0.104 0.000 0.882 293 V CB 1.516 33.285 31.823 -0.091 0.000 1.002 293 V HN 1.796 nan 8.190 nan 0.000 0.424 294 S N 2.875 118.479 115.700 -0.160 0.000 2.607 294 S HA 0.989 5.457 4.470 -0.004 0.000 0.273 294 S C -0.789 173.862 174.600 0.086 0.000 1.148 294 S CA -0.350 57.757 58.200 -0.154 0.000 0.833 294 S CB 2.374 65.252 63.200 -0.536 0.000 1.130 294 S HN 1.675 nan 8.310 nan 0.000 0.470 295 A N 0.647 123.576 122.820 0.182 0.000 2.449 295 A HA 0.857 5.175 4.320 -0.004 0.000 0.302 295 A C -1.667 176.157 177.584 0.400 0.000 1.048 295 A CA -0.627 51.559 52.037 0.248 0.000 0.708 295 A CB 1.125 20.202 19.000 0.129 0.000 1.274 295 A HN 0.773 nan 8.150 nan 0.000 0.410 296 L N 1.256 122.756 121.223 0.462 0.000 2.422 296 L HA 0.574 4.912 4.340 -0.004 0.000 0.264 296 L C 0.712 177.838 176.870 0.426 0.000 0.984 296 L CA -0.134 54.985 54.840 0.465 0.000 0.819 296 L CB 2.344 44.750 42.059 0.579 0.000 1.330 296 L HN 0.864 nan 8.230 nan 0.000 0.410 297 S N 0.969 116.878 115.700 0.349 0.000 2.593 297 S HA 0.213 4.681 4.470 -0.004 0.000 0.269 297 S C 1.077 175.938 174.600 0.435 0.000 1.334 297 S CA -0.325 58.078 58.200 0.338 0.000 1.015 297 S CB 0.900 64.246 63.200 0.243 0.000 0.912 297 S HN 0.717 nan 8.310 nan 0.000 0.541 298 K N 0.385 121.090 120.400 0.508 0.000 2.074 298 K HA -0.208 4.109 4.320 -0.004 0.000 0.209 298 K C 2.002 178.825 176.600 0.372 0.000 1.048 298 K CA 1.684 58.318 56.287 0.577 0.000 0.926 298 K CB -0.203 32.624 32.500 0.546 0.000 0.713 298 K HN 0.619 nan 8.250 nan 0.000 0.444 299 Q N 0.527 120.486 119.800 0.264 0.000 2.079 299 Q HA -0.165 4.172 4.340 -0.004 0.000 0.200 299 Q C 2.155 178.236 176.000 0.136 0.000 0.974 299 Q CA 1.494 57.400 55.803 0.172 0.000 0.840 299 Q CB -0.219 28.598 28.738 0.131 0.000 0.898 299 Q HN 0.485 nan 8.270 nan 0.000 0.430 300 Q N -0.364 119.536 119.800 0.168 0.000 2.061 300 Q HA -0.173 4.165 4.340 -0.004 0.000 0.204 300 Q C 1.891 177.944 176.000 0.089 0.000 0.984 300 Q CA 1.484 57.365 55.803 0.131 0.000 0.846 300 Q CB -0.262 28.587 28.738 0.186 0.000 0.902 300 Q HN 0.236 nan 8.270 nan 0.000 0.421 301 F N 0.646 120.566 119.950 -0.051 0.000 2.069 301 F HA -0.276 4.248 4.527 -0.004 0.000 0.298 301 F C 1.798 177.388 175.800 -0.351 0.000 1.113 301 F CA 1.120 58.942 58.000 -0.296 0.000 1.214 301 F CB -0.305 38.397 39.000 -0.496 0.000 0.978 301 F HN 0.066 nan 8.300 nan 0.000 0.474 302 L N -0.099 121.017 121.223 -0.177 0.000 2.043 302 L HA -0.242 4.096 4.340 -0.004 0.000 0.212 302 L C 2.854 179.613 176.870 -0.186 0.000 1.075 302 L CA 2.079 56.810 54.840 -0.181 0.000 0.752 302 L CB -1.821 40.254 42.059 0.025 0.000 0.891 302 L HN 0.342 nan 8.230 nan 0.000 0.432 303 S N -0.106 115.525 115.700 -0.114 0.000 2.374 303 S HA -0.183 4.285 4.470 -0.004 0.000 0.227 303 S C 1.713 176.230 174.600 -0.138 0.000 1.037 303 S CA 1.624 59.769 58.200 -0.092 0.000 1.024 303 S CB -0.341 62.833 63.200 -0.044 0.000 0.861 303 S HN 0.527 nan 8.310 nan 0.000 0.456 304 I N -1.318 119.121 120.570 -0.218 0.000 3.810 304 I HA 0.379 4.546 4.170 -0.004 0.000 0.322 304 I C 0.485 176.425 176.117 -0.295 0.000 1.288 304 I CA 0.304 61.475 61.300 -0.216 0.000 1.143 304 I CB -0.690 37.191 38.000 -0.198 0.000 1.012 304 I HN 0.267 nan 8.210 nan 0.000 0.423 305 N N 2.225 120.719 118.700 -0.343 0.000 2.747 305 N HA -0.159 4.579 4.740 -0.004 0.000 0.249 305 N C 0.554 175.752 175.510 -0.519 0.000 1.107 305 N CA 1.042 53.889 53.050 -0.338 0.000 0.707 305 N CB -1.225 37.146 38.487 -0.194 0.000 1.054 305 N HN 1.028 nan 8.380 nan 0.000 0.555 306 G N -1.659 106.535 108.800 -1.010 0.000 2.539 306 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.256 306 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.256 306 G C -0.264 174.121 174.900 -0.858 0.000 1.233 306 G CA 0.153 44.266 45.100 -1.645 0.000 0.936 306 G HN 0.417 nan 8.290 nan 0.000 0.571 307 F N 2.690 122.348 119.950 -0.486 0.000 2.497 307 F HA 0.643 5.167 4.527 -0.004 0.000 0.331 307 F C -1.389 174.283 175.800 -0.213 0.000 1.060 307 F CA -2.167 55.648 58.000 -0.308 0.000 0.989 307 F CB 1.253 40.094 39.000 -0.266 0.000 1.245 307 F HN 0.349 nan 8.300 nan 0.000 0.486 308 P HA 0.072 nan 4.420 nan 0.000 0.269 308 P C -0.410 176.905 177.300 0.025 0.000 1.209 308 P CA 0.035 63.170 63.100 0.058 0.000 0.776 308 P CB 1.059 32.839 31.700 0.133 0.000 0.876 309 N N 1.474 120.199 118.700 0.041 0.000 2.205 309 N HA 0.043 4.781 4.740 -0.004 0.000 0.201 309 N C 0.498 175.951 175.510 -0.095 0.000 1.128 309 N CA 0.265 53.280 53.050 -0.058 0.000 0.867 309 N CB 0.016 38.504 38.487 0.002 0.000 0.996 309 N HN 0.490 nan 8.380 nan 0.000 0.503 310 N N -0.213 118.549 118.700 0.102 0.000 2.268 310 N HA 0.065 4.802 4.740 -0.004 0.000 0.204 310 N C -0.816 174.734 175.510 0.067 0.000 1.124 310 N CA -0.087 53.054 53.050 0.152 0.000 0.838 310 N CB 0.267 38.913 38.487 0.265 0.000 0.994 310 N HN 0.072 nan 8.380 nan 0.000 0.489 311 Y N 0.000 120.129 120.300 -0.285 0.000 2.676 311 Y HA 0.176 4.723 4.550 -0.004 0.000 0.338 311 Y C -0.574 174.735 175.900 -0.985 0.000 1.057 311 Y CA -1.190 56.635 58.100 -0.458 0.000 1.314 311 Y CB -0.410 37.876 38.460 -0.290 0.000 1.164 311 Y HN 0.096 nan 8.280 nan 0.000 0.509 312 W N 3.005 123.566 121.300 -1.233 0.000 1.518 312 W HA 0.439 5.096 4.660 -0.005 0.000 0.426 312 W C 1.192 177.160 176.519 -0.918 0.000 0.675 312 W CA 0.328 57.084 57.345 -0.982 0.000 1.936 312 W CB 0.208 29.158 29.460 -0.849 0.000 1.749 312 W HN 0.861 nan 8.180 nan 0.000 0.247 313 G N 0.390 108.899 108.800 -0.485 0.000 2.299 313 G HA2 -0.412 3.546 3.960 -0.004 0.000 0.237 313 G HA3 -0.412 3.546 3.960 -0.004 0.000 0.237 313 G C 0.858 175.691 174.900 -0.113 0.000 1.027 313 G CA 0.291 45.278 45.100 -0.188 0.000 0.619 313 G HN 0.557 nan 8.290 nan 0.000 0.513 314 W N 0.802 122.130 121.300 0.047 0.000 2.525 314 W HA 0.445 5.103 4.660 -0.002 0.000 0.259 314 W C 1.324 177.738 176.519 -0.175 0.000 1.253 314 W CA 0.390 57.711 57.345 -0.040 0.000 1.262 314 W CB -0.794 28.620 29.460 -0.075 0.000 1.122 314 W HN 1.752 nan 8.180 nan 0.000 0.607 315 G N -0.207 108.615 108.800 0.036 0.000 2.712 315 G HA2 0.381 4.338 3.960 -0.004 0.000 0.686 315 G HA3 0.381 4.338 3.960 -0.004 0.000 0.686 315 G C 0.551 175.258 174.900 -0.322 0.000 1.321 315 G CA 0.374 45.391 45.100 -0.139 0.000 0.813 315 G HN 1.533 nan 8.290 nan 0.000 0.599 316 G N -0.252 108.426 108.800 -0.203 0.000 2.201 316 G HA2 -0.062 3.896 3.960 -0.004 0.000 0.212 316 G HA3 -0.062 3.896 3.960 -0.004 0.000 0.212 316 G C 1.213 176.036 174.900 -0.130 0.000 0.994 316 G CA 1.280 46.378 45.100 -0.002 0.000 0.644 316 G HN 2.109 nan 8.290 nan 0.000 0.508 317 E N 2.072 121.985 120.200 -0.479 0.000 2.153 317 E HA -0.172 4.176 4.350 -0.004 0.000 0.194 317 E C 1.657 177.964 176.600 -0.489 0.000 0.988 317 E CA 1.832 57.659 56.400 -0.955 0.000 0.811 317 E CB -0.555 28.668 29.700 -0.795 0.000 0.746 317 E HN 0.622 nan 8.360 nan 0.000 0.466 318 D N 0.572 120.816 120.400 -0.260 0.000 2.277 318 D HA -0.139 4.498 4.640 -0.004 0.000 0.208 318 D C 1.105 177.379 176.300 -0.043 0.000 0.962 318 D CA 0.572 54.464 54.000 -0.180 0.000 0.865 318 D CB -0.253 40.442 40.800 -0.175 0.000 0.939 318 D HN 0.139 nan 8.370 nan 0.000 0.510 319 D N 0.982 121.394 120.400 0.020 0.000 2.213 319 D HA -0.126 4.512 4.640 -0.004 0.000 0.205 319 D C 1.706 178.066 176.300 0.100 0.000 0.961 319 D CA 0.539 54.610 54.000 0.118 0.000 0.853 319 D CB -0.004 40.916 40.800 0.201 0.000 0.967 319 D HN 0.315 nan 8.370 nan 0.000 0.496 320 D N 1.116 121.518 120.400 0.003 0.000 2.117 320 D HA -0.108 4.530 4.640 -0.004 0.000 0.198 320 D C 2.312 178.597 176.300 -0.024 0.000 0.982 320 D CA 0.489 54.505 54.000 0.027 0.000 0.828 320 D CB 0.120 40.868 40.800 -0.085 0.000 0.967 320 D HN 0.168 nan 8.370 nan 0.000 0.464 321 I N 0.154 120.654 120.570 -0.117 0.000 2.226 321 I HA -0.287 3.880 4.170 -0.004 0.000 0.245 321 I C 2.460 178.482 176.117 -0.160 0.000 1.100 321 I CA 0.930 62.153 61.300 -0.129 0.000 1.374 321 I CB -0.440 37.414 38.000 -0.244 0.000 1.057 321 I HN 0.103 nan 8.210 nan 0.000 0.413 322 Y N 2.243 122.388 120.300 -0.257 0.000 2.165 322 Y HA -0.310 4.238 4.550 -0.004 0.000 0.286 322 Y C 2.423 178.158 175.900 -0.275 0.000 1.155 322 Y CA 1.803 59.691 58.100 -0.354 0.000 1.164 322 Y CB -0.310 38.026 38.460 -0.206 0.000 0.978 322 Y HN 0.202 nan 8.280 nan 0.000 0.513 323 N N 0.413 119.078 118.700 -0.059 0.000 2.120 323 N HA -0.169 4.569 4.740 -0.004 0.000 0.188 323 N C 1.869 177.233 175.510 -0.244 0.000 1.024 323 N CA 1.680 54.621 53.050 -0.182 0.000 0.852 323 N CB -0.400 38.099 38.487 0.019 0.000 1.003 323 N HN 0.456 nan 8.380 nan 0.000 0.424 324 R N 0.674 121.123 120.500 -0.085 0.000 2.091 324 R HA -0.034 4.304 4.340 -0.004 0.000 0.238 324 R C 2.317 178.544 176.300 -0.121 0.000 1.136 324 R CA 0.921 57.012 56.100 -0.014 0.000 0.959 324 R CB -0.529 29.749 30.300 -0.035 0.000 0.856 324 R HN 0.250 nan 8.270 nan 0.000 0.437 325 L N 0.198 121.253 121.223 -0.280 0.000 2.046 325 L HA -0.131 4.206 4.340 -0.004 0.000 0.208 325 L C 2.758 179.428 176.870 -0.334 0.000 1.077 325 L CA 1.255 55.902 54.840 -0.321 0.000 0.747 325 L CB -0.761 41.004 42.059 -0.491 0.000 0.896 325 L HN 0.217 nan 8.230 nan 0.000 0.432 326 A N 0.095 122.620 122.820 -0.493 0.000 1.933 326 A HA -0.186 4.132 4.320 -0.004 0.000 0.218 326 A C 2.125 179.531 177.584 -0.297 0.000 1.175 326 A CA 1.470 53.226 52.037 -0.469 0.000 0.628 326 A CB -0.883 17.744 19.000 -0.621 0.000 0.814 326 A HN 0.376 nan 8.150 nan 0.000 0.444 327 F N -0.791 119.082 119.950 -0.130 0.000 2.407 327 F HA -0.026 4.498 4.527 -0.005 0.000 0.299 327 F C 1.839 177.589 175.800 -0.084 0.000 1.097 327 F CA 0.363 58.310 58.000 -0.088 0.000 1.422 327 F CB 0.229 39.183 39.000 -0.076 0.000 1.067 327 F HN 0.025 nan 8.300 nan 0.000 0.539 328 R N 0.551 121.090 120.500 0.066 0.000 2.702 328 R HA 0.211 4.548 4.340 -0.004 0.000 0.314 328 R C 1.017 177.309 176.300 -0.014 0.000 1.152 328 R CA 0.436 56.545 56.100 0.015 0.000 1.097 328 R CB -0.173 30.118 30.300 -0.016 0.000 1.343 328 R HN 0.292 nan 8.270 nan 0.000 0.575 329 G N 1.365 110.155 108.800 -0.018 0.000 2.203 329 G HA2 -0.316 3.641 3.960 -0.004 0.000 0.263 329 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.263 329 G C 0.218 175.091 174.900 -0.046 0.000 1.012 329 G CA 0.672 45.756 45.100 -0.027 0.000 0.749 329 G HN 0.285 nan 8.290 nan 0.000 0.512 330 M N -0.221 119.328 119.600 -0.085 0.000 2.706 330 M HA 0.652 5.130 4.480 -0.004 0.000 0.304 330 M C 0.406 176.621 176.300 -0.142 0.000 1.217 330 M CA -0.604 54.642 55.300 -0.090 0.000 0.922 330 M CB 2.085 34.631 32.600 -0.089 0.000 1.637 330 M HN 0.122 nan 8.290 nan 0.000 0.492 331 S N -0.191 115.446 115.700 -0.104 0.000 2.806 331 S HA 0.738 5.205 4.470 -0.004 0.000 0.315 331 S C -1.013 173.533 174.600 -0.091 0.000 1.127 331 S CA -0.906 57.230 58.200 -0.105 0.000 0.918 331 S CB 1.944 65.126 63.200 -0.030 0.000 1.240 331 S HN 0.459 nan 8.310 nan 0.000 0.552 332 V N 1.636 121.534 119.914 -0.027 0.000 2.417 332 V HA 0.617 4.734 4.120 -0.004 0.000 0.291 332 V C -0.041 176.110 176.094 0.095 0.000 1.024 332 V CA -0.507 61.831 62.300 0.063 0.000 0.861 332 V CB 1.501 33.416 31.823 0.154 0.000 0.985 332 V HN 0.836 nan 8.190 nan 0.000 0.436 333 S N 5.794 121.549 115.700 0.092 0.000 2.525 333 S HA 0.773 5.241 4.470 -0.004 0.000 0.290 333 S C -0.452 174.124 174.600 -0.039 0.000 1.152 333 S CA -0.643 57.559 58.200 0.003 0.000 1.072 333 S CB 0.746 63.914 63.200 -0.053 0.000 1.027 333 S HN 0.750 nan 8.310 nan 0.000 0.500 334 R N 2.678 123.128 120.500 -0.083 0.000 2.698 334 R HA 0.514 4.852 4.340 -0.004 0.000 0.275 334 R C -2.596 173.622 176.300 -0.137 0.000 1.001 334 R CA -1.731 54.315 56.100 -0.090 0.000 0.896 334 R CB 1.977 32.296 30.300 0.033 0.000 1.218 334 R HN 0.531 nan 8.270 nan 0.000 0.462 335 P HA 0.003 nan 4.420 nan 0.000 0.277 335 P C -0.835 176.437 177.300 -0.047 0.000 1.271 335 P CA -0.519 62.519 63.100 -0.103 0.000 0.795 335 P CB 0.523 32.176 31.700 -0.078 0.000 1.101 336 N N -0.466 118.217 118.700 -0.028 0.000 2.381 336 N HA -0.046 4.691 4.740 -0.004 0.000 0.241 336 N C 1.068 176.573 175.510 -0.008 0.000 1.279 336 N CA 0.372 53.414 53.050 -0.014 0.000 0.896 336 N CB 0.735 39.210 38.487 -0.019 0.000 1.118 336 N HN 0.399 nan 8.380 nan 0.000 0.438 337 A N 2.573 125.393 122.820 0.000 0.000 2.168 337 A HA 0.024 4.342 4.320 -0.004 0.000 0.215 337 A C 1.962 179.541 177.584 -0.008 0.000 1.152 337 A CA 0.728 52.772 52.037 0.011 0.000 0.716 337 A CB -0.049 18.965 19.000 0.023 0.000 0.794 337 A HN 0.492 nan 8.150 nan 0.000 0.465 338 V N -0.537 119.360 119.914 -0.029 0.000 2.575 338 V HA -0.051 4.067 4.120 -0.004 0.000 0.242 338 V C 2.230 178.300 176.094 -0.040 0.000 1.045 338 V CA 1.228 63.492 62.300 -0.061 0.000 1.065 338 V CB -0.350 31.437 31.823 -0.060 0.000 0.717 338 V HN 0.547 nan 8.190 nan 0.000 0.467 339 I N 1.106 121.667 120.570 -0.014 0.000 2.439 339 I HA -0.087 4.080 4.170 -0.004 0.000 0.251 339 I C 2.261 178.393 176.117 0.025 0.000 1.139 339 I CA 1.535 62.846 61.300 0.017 0.000 1.438 339 I CB -0.527 37.489 38.000 0.027 0.000 1.085 339 I HN 0.422 nan 8.210 nan 0.000 0.427 340 G N 0.913 109.719 108.800 0.011 0.000 3.026 340 G HA2 -0.036 3.922 3.960 -0.004 0.000 0.208 340 G HA3 -0.036 3.922 3.960 -0.004 0.000 0.208 340 G C 0.590 175.517 174.900 0.044 0.000 1.169 340 G CA -0.266 44.840 45.100 0.009 0.000 0.788 340 G HN 0.240 nan 8.290 nan 0.000 0.533 341 K N 0.070 120.507 120.400 0.061 0.000 2.448 341 K HA 0.337 4.654 4.320 -0.004 0.000 0.278 341 K C -0.542 176.143 176.600 0.142 0.000 1.009 341 K CA 0.023 56.399 56.287 0.148 0.000 0.995 341 K CB 0.655 33.180 32.500 0.043 0.000 0.917 341 K HN 0.121 nan 8.250 nan 0.000 0.481 342 C N 1.913 121.325 119.300 0.187 0.000 3.086 342 C HA 0.465 4.923 4.460 -0.004 0.000 0.311 342 C C -0.475 174.544 174.990 0.049 0.000 1.260 342 C CA -1.132 57.938 59.018 0.087 0.000 1.426 342 C CB 1.847 29.616 27.740 0.049 0.000 1.826 342 C HN 0.812 nan 8.230 nan 0.000 0.474 343 R N 1.327 121.835 120.500 0.013 0.000 2.732 343 R HA 0.661 4.999 4.340 -0.004 0.000 0.278 343 R C -0.573 175.687 176.300 -0.066 0.000 0.976 343 R CA -0.610 55.476 56.100 -0.024 0.000 0.963 343 R CB 1.835 32.181 30.300 0.077 0.000 1.150 343 R HN 0.819 nan 8.270 nan 0.000 0.478 344 M N 2.577 122.075 119.600 -0.169 0.000 2.277 344 M HA 0.331 4.808 4.480 -0.004 0.000 0.350 344 M C -0.626 175.438 176.300 -0.392 0.000 1.180 344 M CA -0.321 54.841 55.300 -0.229 0.000 1.103 344 M CB 0.879 33.309 32.600 -0.284 0.000 1.577 344 M HN 0.554 nan 8.290 nan 0.000 0.459 345 I N 6.081 126.340 120.570 -0.518 0.000 2.357 345 I HA 0.137 4.305 4.170 -0.004 0.000 0.300 345 I C -0.103 175.503 176.117 -0.852 0.000 1.159 345 I CA -0.013 60.589 61.300 -1.163 0.000 1.339 345 I CB -0.512 36.974 38.000 -0.856 0.000 1.458 345 I HN 0.639 nan 8.210 nan 0.000 0.577 346 R N 4.678 124.688 120.500 -0.817 0.000 2.534 346 R HA 0.567 4.905 4.340 -0.004 0.000 0.301 346 R C -0.480 175.532 176.300 -0.479 0.000 0.961 346 R CA -0.873 54.953 56.100 -0.457 0.000 0.871 346 R CB 1.679 31.837 30.300 -0.238 0.000 1.170 346 R HN 0.367 nan 8.270 nan 0.000 0.446 347 H N 0.954 119.903 119.070 -0.201 0.000 2.560 347 H HA 0.162 4.716 4.556 -0.004 0.000 0.266 347 H C 0.393 175.696 175.328 -0.041 0.000 1.585 347 H CA -0.516 55.461 56.048 -0.118 0.000 1.570 347 H CB 0.486 30.186 29.762 -0.103 0.000 1.687 347 H HN 0.647 nan 8.280 nan 0.000 0.837 348 S N 1.894 117.690 115.700 0.159 0.000 3.425 348 S HA -0.212 4.255 4.470 -0.004 0.000 0.146 348 S C 0.294 174.924 174.600 0.049 0.000 0.347 348 S CA 0.346 58.595 58.200 0.081 0.000 1.403 348 S CB -1.082 62.151 63.200 0.054 0.000 0.835 348 S HN 0.408 nan 8.310 nan 0.000 0.245 349 R N 0.990 121.517 120.500 0.044 0.000 2.884 349 R HA -0.164 4.174 4.340 -0.004 0.000 0.251 349 R C -0.943 175.363 176.300 0.010 0.000 0.870 349 R CA 0.494 56.609 56.100 0.024 0.000 0.647 349 R CB -1.254 29.060 30.300 0.023 0.000 1.415 349 R HN 0.571 nan 8.270 nan 0.000 0.513 350 D N 1.877 122.273 120.400 -0.006 0.000 3.163 350 D HA 0.029 4.667 4.640 -0.004 0.000 0.284 350 D C 1.167 177.449 176.300 -0.031 0.000 1.368 350 D CA -0.186 53.803 54.000 -0.018 0.000 0.895 350 D CB 0.602 41.383 40.800 -0.031 0.000 1.061 350 D HN 0.335 nan 8.370 nan 0.000 0.496 351 K N -0.120 120.269 120.400 -0.019 0.000 2.519 351 K HA -0.124 4.194 4.320 -0.004 0.000 0.196 351 K C 0.888 177.472 176.600 -0.026 0.000 1.041 351 K CA 0.416 56.689 56.287 -0.023 0.000 0.954 351 K CB 0.026 32.523 32.500 -0.005 0.000 0.774 351 K HN -0.058 nan 8.250 nan 0.000 0.480 352 K N 2.170 122.558 120.400 -0.019 0.000 2.412 352 K HA 0.020 4.337 4.320 -0.004 0.000 0.284 352 K C -0.656 175.933 176.600 -0.019 0.000 1.046 352 K CA -0.234 56.045 56.287 -0.012 0.000 0.999 352 K CB 0.252 32.749 32.500 -0.005 0.000 0.941 352 K HN 0.132 nan 8.250 nan 0.000 0.474 353 N N 3.340 122.033 118.700 -0.012 0.000 2.395 353 N HA -0.037 4.701 4.740 -0.004 0.000 0.246 353 N C -0.365 175.165 175.510 0.032 0.000 1.246 353 N CA 0.424 53.473 53.050 -0.000 0.000 0.879 353 N CB 0.524 39.022 38.487 0.018 0.000 1.098 353 N HN 0.528 nan 8.380 nan 0.000 0.444 354 E N 1.449 121.698 120.200 0.081 0.000 2.280 354 E HA 0.304 4.651 4.350 -0.004 0.000 0.264 354 E C -2.049 174.650 176.600 0.165 0.000 1.064 354 E CA -1.595 54.883 56.400 0.129 0.000 0.900 354 E CB 0.385 30.184 29.700 0.166 0.000 1.123 354 E HN 0.425 nan 8.360 nan 0.000 0.418 355 P HA 0.050 nan 4.420 nan 0.000 0.271 355 P C -0.751 176.487 177.300 -0.104 0.000 1.216 355 P CA -0.245 62.860 63.100 0.008 0.000 0.776 355 P CB 0.441 32.141 31.700 0.001 0.000 0.881 356 N N 3.597 122.145 118.700 -0.253 0.000 2.412 356 N HA 0.055 4.793 4.740 -0.004 0.000 0.258 356 N C -1.894 173.322 175.510 -0.490 0.000 1.236 356 N CA -0.678 52.013 53.050 -0.598 0.000 0.882 356 N CB -0.659 37.592 38.487 -0.393 0.000 1.066 356 N HN 0.391 nan 8.380 nan 0.000 0.465 357 P HA -0.106 nan 4.420 nan 0.000 0.262 357 P C -0.606 176.674 177.300 -0.034 0.000 1.182 357 P CA 0.104 63.070 63.100 -0.224 0.000 0.761 357 P CB 0.548 32.129 31.700 -0.198 0.000 0.795 358 Q N 2.747 122.556 119.800 0.014 0.000 2.314 358 Q HA 0.113 4.450 4.340 -0.004 0.000 0.258 358 Q C -0.027 175.884 176.000 -0.147 0.000 0.954 358 Q CA -0.367 55.359 55.803 -0.127 0.000 0.890 358 Q CB 0.648 29.237 28.738 -0.247 0.000 1.210 358 Q HN 0.377 nan 8.270 nan 0.000 0.410 359 R N 4.031 124.314 120.500 -0.362 0.000 2.229 359 R HA 0.263 4.600 4.340 -0.004 0.000 0.332 359 R C -1.297 174.763 176.300 -0.401 0.000 0.989 359 R CA -0.353 55.530 56.100 -0.362 0.000 0.842 359 R CB 0.398 30.162 30.300 -0.893 0.000 1.119 359 R HN 0.415 nan 8.270 nan 0.000 0.456 360 F N 1.929 121.871 119.950 -0.015 0.000 2.384 360 F HA 0.140 4.665 4.527 -0.005 0.000 0.338 360 F C 0.732 176.537 175.800 0.008 0.000 1.103 360 F CA -0.511 57.498 58.000 0.015 0.000 1.157 360 F CB 0.889 39.944 39.000 0.091 0.000 1.167 360 F HN 0.463 nan 8.300 nan 0.000 0.529 361 D N 2.170 122.661 120.400 0.151 0.000 2.365 361 D HA 0.231 4.868 4.640 -0.004 0.000 0.237 361 D C 0.424 176.818 176.300 0.156 0.000 1.190 361 D CA -0.096 53.964 54.000 0.101 0.000 0.867 361 D CB 0.471 41.294 40.800 0.039 0.000 1.050 361 D HN 0.320 nan 8.370 nan 0.000 0.491 362 R N 3.570 124.181 120.500 0.186 0.000 2.541 362 R HA 0.222 4.560 4.340 -0.004 0.000 0.332 362 R C 1.668 178.121 176.300 0.255 0.000 0.951 362 R CA -0.217 56.030 56.100 0.246 0.000 1.136 362 R CB -0.149 30.342 30.300 0.318 0.000 1.449 362 R HN 0.532 nan 8.270 nan 0.000 0.531 363 I N 0.949 121.637 120.570 0.196 0.000 2.074 363 I HA -0.373 3.794 4.170 -0.004 0.000 0.238 363 I C 2.420 178.710 176.117 0.287 0.000 1.037 363 I CA 2.215 63.646 61.300 0.218 0.000 1.301 363 I CB -0.479 37.610 38.000 0.149 0.000 1.016 363 I HN 0.075 nan 8.210 nan 0.000 0.400 364 A N -0.419 122.527 122.820 0.211 0.000 1.902 364 A HA -0.279 4.039 4.320 -0.004 0.000 0.217 364 A C 2.345 180.019 177.584 0.150 0.000 1.181 364 A CA 1.822 53.957 52.037 0.163 0.000 0.623 364 A CB -1.151 17.919 19.000 0.116 0.000 0.818 364 A HN 0.596 nan 8.150 nan 0.000 0.443 365 H N -0.164 118.965 119.070 0.098 0.000 2.353 365 H HA -0.111 4.443 4.556 -0.004 0.000 0.300 365 H C 1.966 177.358 175.328 0.108 0.000 1.090 365 H CA 1.982 58.080 56.048 0.083 0.000 1.327 365 H CB -0.011 29.803 29.762 0.087 0.000 1.383 365 H HN 0.445 nan 8.280 nan 0.000 0.508 366 T N 0.790 115.445 114.554 0.169 0.000 2.708 366 T HA -0.141 4.206 4.350 -0.004 0.000 0.266 366 T C 2.027 176.746 174.700 0.032 0.000 1.037 366 T CA 1.530 63.719 62.100 0.148 0.000 1.146 366 T CB -0.129 68.927 68.868 0.313 0.000 0.865 366 T HN 0.334 nan 8.240 nan 0.000 0.435 367 K N 0.682 121.088 120.400 0.011 0.000 2.113 367 K HA -0.210 4.108 4.320 -0.004 0.000 0.208 367 K C 2.188 178.629 176.600 -0.265 0.000 1.047 367 K CA 1.517 57.565 56.287 -0.398 0.000 0.928 367 K CB -0.006 32.221 32.500 -0.455 0.000 0.716 367 K HN 0.124 nan 8.250 nan 0.000 0.446 368 E N -0.574 119.521 120.200 -0.176 0.000 2.072 368 E HA -0.089 4.259 4.350 -0.004 0.000 0.190 368 E C 1.820 178.318 176.600 -0.170 0.000 0.982 368 E CA 1.764 58.068 56.400 -0.161 0.000 0.803 368 E CB 0.017 29.639 29.700 -0.129 0.000 0.755 368 E HN 0.568 nan 8.360 nan 0.000 0.453 369 T N -2.295 112.122 114.554 -0.228 0.000 3.060 369 T HA 0.131 4.479 4.350 -0.004 0.000 0.249 369 T C 1.788 176.425 174.700 -0.106 0.000 1.079 369 T CA 0.172 62.159 62.100 -0.189 0.000 1.013 369 T CB -0.056 68.617 68.868 -0.326 0.000 0.975 369 T HN 0.038 nan 8.240 nan 0.000 0.518 370 M N 0.923 120.466 119.600 -0.096 0.000 2.082 370 M HA -0.006 4.471 4.480 -0.004 0.000 0.258 370 M C 1.766 178.022 176.300 -0.073 0.000 1.069 370 M CA 1.793 57.057 55.300 -0.061 0.000 1.102 370 M CB -0.339 32.231 32.600 -0.050 0.000 1.336 370 M HN 0.300 nan 8.290 nan 0.000 0.404 371 L N -0.543 120.630 121.223 -0.083 0.000 2.217 371 L HA -0.093 4.245 4.340 -0.004 0.000 0.211 371 L C 2.328 179.164 176.870 -0.057 0.000 1.107 371 L CA 1.224 56.019 54.840 -0.074 0.000 0.783 371 L CB -0.372 41.642 42.059 -0.075 0.000 0.919 371 L HN 0.467 nan 8.230 nan 0.000 0.442 372 S N -3.103 112.568 115.700 -0.049 0.000 2.524 372 S HA 0.046 4.514 4.470 -0.004 0.000 0.215 372 S C 0.348 174.943 174.600 -0.009 0.000 0.986 372 S CA -0.391 57.793 58.200 -0.027 0.000 0.911 372 S CB 0.092 63.279 63.200 -0.022 0.000 0.805 372 S HN 0.251 nan 8.310 nan 0.000 0.501 373 D N 0.377 120.771 120.400 -0.010 0.000 2.462 373 D HA 0.655 5.293 4.640 -0.004 0.000 0.245 373 D C 0.246 176.544 176.300 -0.003 0.000 1.122 373 D CA 0.250 54.262 54.000 0.020 0.000 0.864 373 D CB 1.005 41.840 40.800 0.058 0.000 1.098 373 D HN 0.329 nan 8.370 nan 0.000 0.541 374 G N 2.232 111.025 108.800 -0.012 0.000 2.564 374 G HA2 -0.078 3.879 3.960 -0.004 0.000 0.139 374 G HA3 -0.078 3.879 3.960 -0.004 0.000 0.139 374 G C 0.122 174.986 174.900 -0.061 0.000 1.147 374 G CA -0.191 44.873 45.100 -0.061 0.000 1.031 374 G HN 0.391 nan 8.290 nan 0.000 0.482 375 L N 1.912 123.054 121.223 -0.135 0.000 2.042 375 L HA -0.004 4.333 4.340 -0.004 0.000 0.210 375 L C 2.494 179.362 176.870 -0.003 0.000 1.076 375 L CA 2.989 57.782 54.840 -0.079 0.000 0.749 375 L CB -1.014 40.938 42.059 -0.179 0.000 0.893 375 L HN 0.723 nan 8.230 nan 0.000 0.432 376 N N -1.950 116.735 118.700 -0.024 0.000 2.461 376 N HA -0.069 4.668 4.740 -0.004 0.000 0.188 376 N C 1.063 176.584 175.510 0.018 0.000 1.134 376 N CA 0.917 53.968 53.050 0.001 0.000 0.878 376 N CB -0.407 38.071 38.487 -0.015 0.000 0.972 376 N HN 0.419 nan 8.380 nan 0.000 0.456 377 S N -1.425 114.291 115.700 0.027 0.000 2.780 377 S HA 0.225 4.692 4.470 -0.004 0.000 0.248 377 S C 0.068 174.713 174.600 0.075 0.000 1.036 377 S CA -0.788 57.439 58.200 0.045 0.000 1.061 377 S CB -0.433 62.791 63.200 0.041 0.000 1.037 377 S HN 0.155 nan 8.310 nan 0.000 0.584 378 L N 4.477 125.754 121.223 0.091 0.000 2.530 378 L HA 0.464 4.801 4.340 -0.004 0.000 0.273 378 L C -0.060 176.928 176.870 0.196 0.000 1.141 378 L CA 0.909 55.841 54.840 0.153 0.000 0.905 378 L CB -0.030 42.141 42.059 0.187 0.000 1.202 378 L HN 0.449 nan 8.230 nan 0.000 0.473 379 T N 2.825 117.502 114.554 0.205 0.000 2.863 379 T HA 0.790 5.138 4.350 -0.004 0.000 0.285 379 T C -0.691 174.171 174.700 0.269 0.000 1.009 379 T CA -0.432 61.759 62.100 0.151 0.000 0.989 379 T CB 1.621 70.544 68.868 0.091 0.000 1.004 379 T HN 0.690 nan 8.240 nan 0.000 0.455 380 Y N -0.199 120.144 120.300 0.071 0.000 2.774 380 Y HA 0.661 5.208 4.550 -0.004 0.000 0.346 380 Y C -1.725 174.216 175.900 0.069 0.000 1.222 380 Y CA -1.645 56.501 58.100 0.077 0.000 1.088 380 Y CB 1.638 40.144 38.460 0.077 0.000 1.354 380 Y HN 0.863 nan 8.280 nan 0.000 0.455 381 M N 3.161 122.860 119.600 0.166 0.000 2.106 381 M HA 0.563 5.040 4.480 -0.004 0.000 0.288 381 M C -1.879 174.542 176.300 0.202 0.000 0.941 381 M CA -0.908 54.435 55.300 0.072 0.000 0.934 381 M CB 1.491 34.125 32.600 0.057 0.000 1.551 381 M HN 0.665 nan 8.290 nan 0.000 0.437 382 V N 6.604 126.644 119.914 0.208 0.000 2.434 382 V HA -0.050 4.067 4.120 -0.004 0.000 0.281 382 V C 1.177 177.358 176.094 0.145 0.000 1.005 382 V CA 0.546 62.980 62.300 0.223 0.000 1.089 382 V CB 0.245 32.195 31.823 0.210 0.000 0.978 382 V HN 0.946 nan 8.190 nan 0.000 0.474 383 L N 3.420 124.729 121.223 0.144 0.000 2.162 383 L HA 0.225 4.563 4.340 -0.004 0.000 0.205 383 L C 1.023 177.954 176.870 0.101 0.000 1.086 383 L CA 0.974 55.881 54.840 0.113 0.000 0.778 383 L CB 0.101 42.229 42.059 0.115 0.000 0.928 383 L HN 0.790 nan 8.230 nan 0.000 0.446 384 E N -0.724 119.544 120.200 0.113 0.000 2.380 384 E HA 0.422 4.770 4.350 -0.004 0.000 0.281 384 E C -1.823 174.843 176.600 0.111 0.000 0.999 384 E CA -0.525 55.934 56.400 0.099 0.000 0.800 384 E CB 2.489 32.246 29.700 0.095 0.000 1.228 384 E HN -0.234 nan 8.360 nan 0.000 0.436 385 V N 3.014 122.982 119.914 0.090 0.000 2.525 385 V HA 0.394 4.511 4.120 -0.004 0.000 0.299 385 V C -0.994 175.131 176.094 0.052 0.000 1.034 385 V CA -0.660 61.697 62.300 0.097 0.000 0.863 385 V CB 1.630 33.514 31.823 0.101 0.000 0.999 385 V HN 0.661 nan 8.190 nan 0.000 0.423 386 Q N 4.288 124.120 119.800 0.053 0.000 2.340 386 Q HA 0.601 4.939 4.340 -0.004 0.000 0.268 386 Q C -0.844 175.109 176.000 -0.079 0.000 1.031 386 Q CA -0.874 54.889 55.803 -0.065 0.000 0.804 386 Q CB 2.603 31.270 28.738 -0.118 0.000 1.286 386 Q HN 0.463 nan 8.270 nan 0.000 0.448 387 R N 2.647 123.049 120.500 -0.163 0.000 2.287 387 R HA 0.284 4.621 4.340 -0.004 0.000 0.327 387 R C -0.949 175.215 176.300 -0.227 0.000 1.109 387 R CA -0.288 55.734 56.100 -0.130 0.000 1.013 387 R CB -0.194 30.053 30.300 -0.090 0.000 1.126 387 R HN 0.594 nan 8.270 nan 0.000 0.503 388 Y N 2.449 122.559 120.300 -0.317 0.000 2.334 388 Y HA 0.164 4.712 4.550 -0.004 0.000 0.325 388 Y C -0.959 174.791 175.900 -0.250 0.000 1.308 388 Y CA -1.850 56.032 58.100 -0.362 0.000 1.389 388 Y CB 0.282 38.299 38.460 -0.740 0.000 1.328 388 Y HN 0.319 nan 8.280 nan 0.000 0.532 389 P HA -0.159 nan 4.420 nan 0.000 0.214 389 P C 0.878 178.185 177.300 0.011 0.000 1.163 389 P CA 1.841 64.940 63.100 -0.001 0.000 0.883 389 P CB 0.212 31.922 31.700 0.017 0.000 0.788 390 L N -3.660 117.610 121.223 0.078 0.000 2.607 390 L HA 0.189 4.526 4.340 -0.004 0.000 0.228 390 L C 0.312 177.479 176.870 0.496 0.000 1.123 390 L CA -0.290 54.683 54.840 0.221 0.000 0.890 390 L CB -0.263 41.962 42.059 0.277 0.000 1.103 390 L HN 0.112 nan 8.230 nan 0.000 0.468 391 Y N -4.510 115.875 120.300 0.143 0.000 2.741 391 Y HA 0.504 5.052 4.550 -0.004 0.000 0.339 391 Y C -0.910 175.007 175.900 0.028 0.000 1.226 391 Y CA -1.364 56.774 58.100 0.063 0.000 1.072 391 Y CB 0.733 39.211 38.460 0.030 0.000 1.331 391 Y HN -0.349 nan 8.280 nan 0.000 0.453 392 T N 2.327 116.910 114.554 0.048 0.000 2.797 392 T HA 0.416 4.763 4.350 -0.004 0.000 0.279 392 T C -1.147 173.669 174.700 0.194 0.000 0.991 392 T CA -0.825 61.284 62.100 0.015 0.000 0.979 392 T CB 0.989 69.793 68.868 -0.107 0.000 0.943 392 T HN 0.641 nan 8.240 nan 0.000 0.444 393 K N 4.495 125.025 120.400 0.215 0.000 2.449 393 K HA 0.484 4.802 4.320 -0.004 0.000 0.257 393 K C -0.895 175.829 176.600 0.207 0.000 0.989 393 K CA -0.588 55.848 56.287 0.249 0.000 0.916 393 K CB 0.385 33.070 32.500 0.309 0.000 1.136 393 K HN 0.560 nan 8.250 nan 0.000 0.439 394 I N 4.237 124.926 120.570 0.199 0.000 2.297 394 I HA 0.138 4.305 4.170 -0.004 0.000 0.291 394 I C -0.193 176.025 176.117 0.168 0.000 1.033 394 I CA -0.671 60.738 61.300 0.182 0.000 1.253 394 I CB 1.637 39.748 38.000 0.185 0.000 1.396 394 I HN 0.531 nan 8.210 nan 0.000 0.476 395 T N 6.715 121.370 114.554 0.168 0.000 2.728 395 T HA 0.415 4.763 4.350 -0.004 0.000 0.296 395 T C 0.115 174.912 174.700 0.162 0.000 0.940 395 T CA -0.460 61.742 62.100 0.170 0.000 1.013 395 T CB 0.957 69.924 68.868 0.165 0.000 0.912 395 T HN 0.438 nan 8.240 nan 0.000 0.484 396 V N 0.576 120.585 119.914 0.159 0.000 2.960 396 V HA 0.752 4.870 4.120 -0.004 0.000 0.315 396 V C -0.721 175.475 176.094 0.171 0.000 1.087 396 V CA -1.224 61.181 62.300 0.175 0.000 0.982 396 V CB 2.260 34.169 31.823 0.143 0.000 1.039 396 V HN 0.653 nan 8.190 nan 0.000 0.437 397 D N 2.040 122.557 120.400 0.194 0.000 2.441 397 D HA 0.396 5.033 4.640 -0.004 0.000 0.231 397 D C 0.495 176.924 176.300 0.214 0.000 1.073 397 D CA -0.579 53.526 54.000 0.175 0.000 0.850 397 D CB 1.445 42.331 40.800 0.143 0.000 1.062 397 D HN 0.763 nan 8.370 nan 0.000 0.524 398 I N 1.069 121.769 120.570 0.217 0.000 3.904 398 I HA 0.515 4.683 4.170 -0.004 0.000 0.333 398 I C 0.936 177.254 176.117 0.334 0.000 1.361 398 I CA -0.235 61.220 61.300 0.257 0.000 1.116 398 I CB -0.111 37.988 38.000 0.165 0.000 1.028 398 I HN 0.462 nan 8.210 nan 0.000 0.398 399 G N 1.911 110.864 108.800 0.254 0.000 2.615 399 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.218 399 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.218 399 G C -0.188 174.742 174.900 0.050 0.000 1.339 399 G CA -0.205 45.001 45.100 0.175 0.000 0.884 399 G HN 0.687 nan 8.290 nan 0.000 0.559 400 T N -1.513 112.939 114.554 -0.171 0.000 2.888 400 T HA 0.810 5.158 4.350 -0.004 0.000 0.288 400 T C -2.703 171.523 174.700 -0.790 0.000 1.063 400 T CA -0.963 60.818 62.100 -0.531 0.000 1.010 400 T CB 2.058 70.754 68.868 -0.286 0.000 1.214 400 T HN 0.598 nan 8.240 nan 0.000 0.533 401 P HA 0.561 nan 4.420 nan 0.000 0.279 401 P C -0.693 176.430 177.300 -0.295 0.000 1.282 401 P CA -0.404 62.192 63.100 -0.841 0.000 0.788 401 P CB 0.624 31.809 31.700 -0.858 0.000 1.139 402 S N 0.000 115.631 115.700 -0.114 0.000 2.498 402 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 402 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 402 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517