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 2p9u_1_B DATA FIRST_RESID 110 DATA SEQUENCE TEPPMXXXXX XXXXXXXXXX XXXXXXXXXX IQAVLTLYXQ GLLTGVVVDS DATA SEQUENCE GDGVTHICPV YEGFSLPHLT RRLDIAGRDI TRYLIKLLLL RGYAFNHSAD DATA SEQUENCE FETVRMIKEK LCYVGYNIEQ EQKLALETTV LVESYTLPDG RIIKVGGERF DATA SEQUENCE EAPEALFQPH LINVEGVGVA ELLFNTIQAA DIDTRSEFYK HIVLSGGSTM DATA SEQUENCE YPGLPSRLER ELKQLYLERV LKGDVEKLSK FKIRIEDPPR RKHMVFLG 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 110 T HA 0.000 nan 4.350 nan 0.000 0.228 110 T C 0.000 174.701 174.700 0.002 0.000 1.109 110 T CA 0.000 62.109 62.100 0.016 0.000 1.349 110 T CB 0.000 68.880 68.868 0.021 0.000 0.612 111 E N 1.089 121.285 120.200 -0.007 0.000 2.325 111 E HA 0.877 5.228 4.350 0.001 0.000 0.248 111 E C -2.699 173.876 176.600 -0.042 0.000 0.912 111 E CA -0.860 55.528 56.400 -0.021 0.000 0.782 111 E CB 0.820 30.508 29.700 -0.019 0.000 1.264 111 E HN 0.948 nan 8.360 nan 0.000 0.417 112 P HA 0.556 nan 4.420 nan 0.000 0.279 112 P C -2.355 174.850 177.300 -0.158 0.000 1.239 112 P CA -0.965 62.076 63.100 -0.099 0.000 0.789 112 P CB -0.137 31.517 31.700 -0.076 0.000 0.933 113 P HA 0.364 nan 4.420 nan 0.000 0.266 113 P C 0.684 177.838 177.300 -0.244 0.000 1.193 113 P CA 1.653 64.566 63.100 -0.312 0.000 0.770 113 P CB -0.390 30.992 31.700 -0.530 0.000 0.836 141 Q N 2.981 122.768 119.800 -0.021 0.000 2.197 141 Q HA -0.117 4.224 4.340 0.001 0.000 0.211 141 Q C 2.531 178.526 176.000 -0.007 0.000 0.993 141 Q CA 3.260 59.056 55.803 -0.011 0.000 0.883 141 Q CB -0.782 27.949 28.738 -0.012 0.000 0.916 141 Q HN 2.675 nan 8.270 nan 0.000 0.418 142 A N 0.362 123.171 122.820 -0.017 0.000 1.908 142 A HA 0.135 4.456 4.320 0.001 0.000 0.218 142 A C 2.682 180.269 177.584 0.005 0.000 1.181 142 A CA 2.962 54.994 52.037 -0.007 0.000 0.627 142 A CB -1.044 17.944 19.000 -0.019 0.000 0.818 142 A HN 1.350 nan 8.150 nan 0.000 0.445 143 V N -0.444 119.471 119.914 0.002 0.000 2.307 143 V HA 0.101 4.221 4.120 0.001 0.000 0.245 143 V C 2.995 179.091 176.094 0.003 0.000 1.045 143 V CA 3.109 65.413 62.300 0.007 0.000 1.024 143 V CB -1.509 30.316 31.823 0.004 0.000 0.651 143 V HN 0.789 nan 8.190 nan 0.000 0.449 144 L N -0.781 120.440 121.223 -0.003 0.000 1.963 144 L HA -0.278 4.063 4.340 0.001 0.000 0.220 144 L C 2.726 179.596 176.870 -0.000 0.000 1.076 144 L CA 3.929 58.764 54.840 -0.008 0.000 0.772 144 L CB -2.205 39.851 42.059 -0.005 0.000 0.892 144 L HN 0.531 nan 8.230 nan 0.000 0.435 145 T N -0.173 114.388 114.554 0.010 0.000 2.505 145 T HA -0.277 4.073 4.350 0.001 0.000 0.259 145 T C 1.939 176.653 174.700 0.022 0.000 1.158 145 T CA 2.155 64.267 62.100 0.020 0.000 1.190 145 T CB -0.597 68.286 68.868 0.025 0.000 0.864 145 T HN 0.549 nan 8.240 nan 0.000 0.413 146 L N 0.060 121.301 121.223 0.030 0.000 2.151 146 L HA -0.216 4.125 4.340 0.001 0.000 0.219 146 L C 2.104 178.991 176.870 0.029 0.000 1.083 146 L CA 1.943 56.809 54.840 0.043 0.000 0.782 146 L CB -1.207 40.882 42.059 0.050 0.000 0.891 146 L HN 0.579 nan 8.230 nan 0.000 0.439 150 G N 0.154 108.968 108.800 0.024 0.000 2.141 150 G HA2 -0.067 3.894 3.960 0.001 0.000 0.231 150 G HA3 -0.067 3.894 3.960 0.001 0.000 0.231 150 G C 0.224 175.141 174.900 0.029 0.000 0.984 150 G CA 0.289 45.402 45.100 0.021 0.000 0.660 150 G HN 0.942 nan 8.290 nan 0.000 0.525 151 L N -0.852 120.396 121.223 0.042 0.000 2.334 151 L HA 0.838 5.179 4.340 0.001 0.000 0.272 151 L C 1.692 178.561 176.870 -0.001 0.000 1.020 151 L CA -0.347 54.514 54.840 0.035 0.000 0.812 151 L CB 1.464 43.596 42.059 0.120 0.000 1.264 151 L HN 0.232 nan 8.230 nan 0.000 0.439 152 L N 0.273 121.468 121.223 -0.046 0.000 2.642 152 L HA 0.311 4.652 4.340 0.001 0.000 0.233 152 L C 0.894 177.730 176.870 -0.058 0.000 1.077 152 L CA 0.696 55.499 54.840 -0.062 0.000 0.879 152 L CB 0.196 42.193 42.059 -0.104 0.000 1.151 152 L HN 0.676 nan 8.230 nan 0.000 0.495 153 T N -0.663 113.857 114.554 -0.057 0.000 2.881 153 T HA 0.730 5.081 4.350 0.001 0.000 0.291 153 T C -0.313 174.495 174.700 0.179 0.000 0.990 153 T CA 0.240 62.372 62.100 0.053 0.000 0.976 153 T CB 0.848 69.670 68.868 -0.077 0.000 0.970 153 T HN 1.587 nan 8.240 nan 0.000 0.438 154 G N 2.117 111.141 108.800 0.374 0.000 2.441 154 G HA2 0.528 4.489 3.960 0.001 0.000 0.294 154 G HA3 0.528 4.489 3.960 0.001 0.000 0.294 154 G C -1.865 173.108 174.900 0.122 0.000 1.393 154 G CA -0.490 44.832 45.100 0.369 0.000 0.796 154 G HN 0.842 nan 8.290 nan 0.000 0.494 155 V N 0.293 120.206 119.914 -0.001 0.000 2.384 155 V HA 0.547 4.668 4.120 0.001 0.000 0.287 155 V C -0.119 175.956 176.094 -0.031 0.000 1.020 155 V CA -0.724 61.480 62.300 -0.160 0.000 0.850 155 V CB 1.406 33.083 31.823 -0.244 0.000 0.987 155 V HN 0.594 nan 8.190 nan 0.000 0.436 156 V N 5.874 125.769 119.914 -0.031 0.000 2.294 156 V HA 0.248 4.369 4.120 0.001 0.000 0.272 156 V C 0.106 176.208 176.094 0.013 0.000 1.027 156 V CA -0.483 61.822 62.300 0.008 0.000 0.823 156 V CB 1.602 33.433 31.823 0.013 0.000 1.030 156 V HN 0.655 nan 8.190 nan 0.000 0.457 157 V N 4.956 124.887 119.914 0.029 0.000 2.338 157 V HA 0.198 4.319 4.120 0.001 0.000 0.255 157 V C 0.350 176.474 176.094 0.049 0.000 1.082 157 V CA -0.096 62.226 62.300 0.037 0.000 0.951 157 V CB 0.719 32.568 31.823 0.044 0.000 1.102 157 V HN 0.836 nan 8.190 nan 0.000 0.489 158 D N 3.635 124.072 120.400 0.061 0.000 2.193 158 D HA 0.375 5.015 4.640 0.001 0.000 0.244 158 D C -0.685 175.663 176.300 0.081 0.000 1.064 158 D CA -0.008 54.032 54.000 0.068 0.000 0.845 158 D CB 2.013 42.851 40.800 0.064 0.000 1.148 158 D HN 0.478 nan 8.370 nan 0.000 0.464 159 S N 2.182 117.922 115.700 0.066 0.000 2.672 159 S HA 0.684 5.155 4.470 0.001 0.000 0.291 159 S C -0.081 174.554 174.600 0.059 0.000 1.145 159 S CA -0.485 57.752 58.200 0.062 0.000 1.013 159 S CB 1.167 64.399 63.200 0.054 0.000 1.017 159 S HN 0.590 nan 8.310 nan 0.000 0.487 160 G N 2.338 111.176 108.800 0.063 0.000 3.099 160 G HA2 0.304 4.265 3.960 0.001 0.000 0.151 160 G HA3 0.304 4.265 3.960 0.001 0.000 0.151 160 G C 0.263 175.197 174.900 0.058 0.000 1.265 160 G CA -0.020 45.113 45.100 0.055 0.000 0.981 160 G HN 0.614 nan 8.290 nan 0.000 0.601 161 D N -0.768 119.668 120.400 0.059 0.000 2.144 161 D HA 0.045 4.686 4.640 0.001 0.000 0.207 161 D C 2.410 178.752 176.300 0.069 0.000 0.970 161 D CA 1.616 55.660 54.000 0.074 0.000 0.853 161 D CB -0.475 40.372 40.800 0.078 0.000 1.007 161 D HN 0.357 nan 8.370 nan 0.000 0.469 162 G N -0.308 108.524 108.800 0.053 0.000 2.662 162 G HA2 0.246 4.207 3.960 0.001 0.000 0.212 162 G HA3 0.246 4.207 3.960 0.001 0.000 0.212 162 G C 0.265 175.178 174.900 0.021 0.000 1.141 162 G CA 0.575 45.697 45.100 0.037 0.000 0.797 162 G HN 0.262 nan 8.290 nan 0.000 0.531 163 V N -0.647 119.284 119.914 0.028 0.000 3.147 163 V HA 0.653 4.773 4.120 0.001 0.000 0.299 163 V C -1.510 174.571 176.094 -0.021 0.000 1.302 163 V CA -0.552 61.736 62.300 -0.021 0.000 1.015 163 V CB 2.222 34.031 31.823 -0.024 0.000 1.086 163 V HN -0.009 nan 8.190 nan 0.000 0.437 164 T N 4.198 118.675 114.554 -0.128 0.000 2.807 164 T HA 0.725 5.076 4.350 0.001 0.000 0.279 164 T C -1.250 173.306 174.700 -0.240 0.000 0.993 164 T CA -0.107 61.938 62.100 -0.092 0.000 0.970 164 T CB 0.868 69.689 68.868 -0.079 0.000 0.950 164 T HN 0.826 nan 8.240 nan 0.000 0.441 165 H N 0.903 119.966 119.070 -0.012 0.000 2.747 165 H HA 0.627 5.184 4.556 0.001 0.000 0.371 165 H C -0.536 174.776 175.328 -0.025 0.000 1.161 165 H CA -0.732 55.305 56.048 -0.019 0.000 1.167 165 H CB 1.525 31.277 29.762 -0.016 0.000 1.732 165 H HN 0.417 nan 8.280 nan 0.000 0.544 166 I N 2.409 123.035 120.570 0.093 0.000 2.420 166 I HA 0.222 4.393 4.170 0.001 0.000 0.282 166 I C -0.718 175.396 176.117 -0.006 0.000 1.019 166 I CA -0.470 60.840 61.300 0.017 0.000 1.130 166 I CB 0.761 38.750 38.000 -0.018 0.000 1.262 166 I HN 0.539 nan 8.210 nan 0.000 0.454 167 C N 6.798 126.081 119.300 -0.029 0.000 2.242 167 C HA 0.408 4.869 4.460 0.001 0.000 0.317 167 C C -2.246 172.671 174.990 -0.122 0.000 1.087 167 C CA -1.882 57.099 59.018 -0.061 0.000 1.535 167 C CB -0.333 27.384 27.740 -0.039 0.000 1.893 167 C HN 0.413 nan 8.230 nan 0.000 0.426 168 P HA 0.354 nan 4.420 nan 0.000 0.272 168 P C -0.572 176.666 177.300 -0.104 0.000 1.223 168 P CA 0.125 63.018 63.100 -0.346 0.000 0.784 168 P CB 0.722 32.122 31.700 -0.500 0.000 0.923 169 V N 2.916 122.863 119.914 0.054 0.000 2.668 169 V HA 0.300 4.421 4.120 0.001 0.000 0.304 169 V C -1.319 175.020 176.094 0.409 0.000 1.071 169 V CA -0.500 61.909 62.300 0.182 0.000 0.894 169 V CB 1.637 33.522 31.823 0.104 0.000 1.008 169 V HN 0.386 nan 8.190 nan 0.000 0.425 170 Y N 3.780 124.174 120.300 0.156 0.000 2.393 170 Y HA 0.414 4.965 4.550 0.001 0.000 0.341 170 Y C 0.967 176.884 175.900 0.029 0.000 0.988 170 Y CA -1.277 56.880 58.100 0.094 0.000 1.078 170 Y CB 1.577 40.077 38.460 0.066 0.000 1.203 170 Y HN 0.957 nan 8.280 nan 0.000 0.453 171 E N 3.083 122.971 120.200 -0.521 0.000 2.068 171 E HA -0.277 4.074 4.350 0.001 0.000 0.192 171 E C 0.920 177.421 176.600 -0.166 0.000 1.358 171 E CA 0.903 57.055 56.400 -0.412 0.000 0.696 171 E CB -1.769 27.588 29.700 -0.572 0.000 1.065 171 E HN 1.224 nan 8.360 nan 0.000 0.327 172 G N -1.399 107.352 108.800 -0.083 0.000 2.254 172 G HA2 -0.231 3.730 3.960 0.001 0.000 0.225 172 G HA3 -0.231 3.730 3.960 0.001 0.000 0.225 172 G C 0.116 175.015 174.900 -0.001 0.000 1.003 172 G CA -0.020 45.057 45.100 -0.037 0.000 0.622 172 G HN 1.249 nan 8.290 nan 0.000 0.507 173 F N 1.306 121.272 119.950 0.026 0.000 2.598 173 F HA 0.878 5.405 4.527 0.001 0.000 0.327 173 F C 0.618 176.461 175.800 0.072 0.000 1.057 173 F CA -0.271 57.756 58.000 0.045 0.000 0.957 173 F CB 1.487 40.518 39.000 0.052 0.000 1.278 173 F HN 1.053 nan 8.300 nan 0.000 0.484 174 S N 1.631 117.360 115.700 0.048 0.000 2.422 174 S HA 0.581 5.052 4.470 0.001 0.000 0.308 174 S C -0.901 173.710 174.600 0.019 0.000 1.097 174 S CA -0.407 57.813 58.200 0.032 0.000 1.099 174 S CB 0.266 63.467 63.200 0.002 0.000 0.976 174 S HN 0.842 nan 8.310 nan 0.000 0.471 175 L N 5.215 126.432 121.223 -0.011 0.000 2.600 175 L HA 0.282 4.622 4.340 0.001 0.000 0.278 175 L C -1.476 175.289 176.870 -0.175 0.000 1.139 175 L CA -1.370 53.403 54.840 -0.112 0.000 0.933 175 L CB -0.685 41.179 42.059 -0.325 0.000 1.266 175 L HN 0.437 nan 8.230 nan 0.000 0.471 176 P HA -0.196 nan 4.420 nan 0.000 0.216 176 P C 0.188 177.504 177.300 0.027 0.000 1.157 176 P CA 1.512 64.633 63.100 0.035 0.000 0.880 176 P CB -0.063 31.697 31.700 0.100 0.000 0.791 177 H N -2.823 116.253 119.070 0.009 0.000 2.654 177 H HA 0.245 4.802 4.556 0.001 0.000 0.376 177 H C 1.147 176.474 175.328 -0.002 0.000 1.503 177 H CA -0.632 55.418 56.048 0.003 0.000 1.464 177 H CB -0.275 29.488 29.762 0.001 0.000 1.565 177 H HN -0.169 nan 8.280 nan 0.000 0.614 178 L N -3.162 118.029 121.223 -0.053 0.000 5.308 178 L HA -0.276 4.065 4.340 0.001 0.000 0.421 178 L C -0.019 176.784 176.870 -0.113 0.000 0.927 178 L CA 1.477 56.240 54.840 -0.129 0.000 1.529 178 L CB -1.962 39.932 42.059 -0.275 0.000 1.599 178 L HN 0.809 nan 8.230 nan 0.000 0.629 179 T N 2.777 117.281 114.554 -0.083 0.000 2.727 179 T HA 0.447 4.797 4.350 0.001 0.000 0.298 179 T C 0.334 175.044 174.700 0.017 0.000 0.942 179 T CA -0.480 61.598 62.100 -0.038 0.000 0.997 179 T CB 0.582 69.433 68.868 -0.027 0.000 0.917 179 T HN 0.225 nan 8.240 nan 0.000 0.487 180 R N 2.608 123.120 120.500 0.020 0.000 2.902 180 R HA 0.712 5.053 4.340 0.001 0.000 0.258 180 R C -0.431 175.878 176.300 0.016 0.000 1.071 180 R CA -1.221 54.893 56.100 0.023 0.000 1.024 180 R CB 1.919 32.215 30.300 -0.007 0.000 1.184 180 R HN 0.397 nan 8.270 nan 0.000 0.492 181 R N 0.998 121.463 120.500 -0.058 0.000 2.664 181 R HA 0.471 4.812 4.340 0.001 0.000 0.286 181 R C -1.155 175.038 176.300 -0.178 0.000 0.967 181 R CA -0.701 55.257 56.100 -0.237 0.000 0.933 181 R CB 1.520 31.661 30.300 -0.265 0.000 1.146 181 R HN 0.609 nan 8.270 nan 0.000 0.468 182 L N 3.829 124.920 121.223 -0.220 0.000 2.325 182 L HA 0.330 4.671 4.340 0.001 0.000 0.281 182 L C -0.885 175.901 176.870 -0.139 0.000 1.004 182 L CA -0.662 54.093 54.840 -0.142 0.000 0.823 182 L CB 1.916 43.901 42.059 -0.124 0.000 1.236 182 L HN 0.773 nan 8.230 nan 0.000 0.415 183 D N 7.170 127.510 120.400 -0.100 0.000 2.688 183 D HA 0.257 4.897 4.640 0.001 0.000 0.228 183 D C -0.194 176.066 176.300 -0.066 0.000 1.116 183 D CA 0.564 54.516 54.000 -0.079 0.000 1.023 183 D CB 0.576 41.340 40.800 -0.060 0.000 1.100 183 D HN 0.366 nan 8.370 nan 0.000 0.487 184 I N -0.584 119.946 120.570 -0.067 0.000 2.767 184 I HA 0.411 4.582 4.170 0.001 0.000 0.281 184 I C -1.874 174.224 176.117 -0.033 0.000 1.532 184 I CA -0.279 60.991 61.300 -0.049 0.000 1.103 184 I CB 0.772 38.730 38.000 -0.071 0.000 1.466 184 I HN 0.143 nan 8.210 nan 0.000 0.421 185 A N 4.855 127.680 122.820 0.007 0.000 4.015 185 A HA 0.809 5.130 4.320 0.001 0.000 0.233 185 A C 1.032 178.668 177.584 0.086 0.000 0.909 185 A CA 0.141 52.201 52.037 0.039 0.000 0.683 185 A CB -0.103 18.918 19.000 0.036 0.000 1.540 185 A HN 0.941 nan 8.150 nan 0.000 0.809 186 G N -0.025 108.837 108.800 0.104 0.000 2.442 186 G HA2 -0.201 3.760 3.960 0.001 0.000 0.219 186 G HA3 -0.201 3.760 3.960 0.001 0.000 0.219 186 G C 1.414 176.406 174.900 0.153 0.000 1.141 186 G CA 1.376 46.553 45.100 0.130 0.000 0.763 186 G HN 0.868 nan 8.290 nan 0.000 0.554 187 R N 0.231 120.839 120.500 0.179 0.000 2.115 187 R HA 0.060 4.400 4.340 0.001 0.000 0.226 187 R C 1.615 178.085 176.300 0.283 0.000 1.100 187 R CA 1.454 57.744 56.100 0.315 0.000 0.980 187 R CB -0.468 29.968 30.300 0.227 0.000 0.875 187 R HN 0.166 nan 8.270 nan 0.000 0.445 188 D N 1.322 121.819 120.400 0.162 0.000 2.144 188 D HA -0.062 4.578 4.640 0.001 0.000 0.200 188 D C 2.068 178.455 176.300 0.145 0.000 0.978 188 D CA 1.174 55.248 54.000 0.124 0.000 0.833 188 D CB 0.019 40.848 40.800 0.048 0.000 0.961 188 D HN 0.334 nan 8.370 nan 0.000 0.470 189 I N 1.048 121.699 120.570 0.136 0.000 2.233 189 I HA -0.178 3.992 4.170 0.001 0.000 0.243 189 I C 2.373 178.538 176.117 0.080 0.000 1.093 189 I CA 0.914 62.296 61.300 0.137 0.000 1.380 189 I CB -0.497 37.580 38.000 0.128 0.000 1.067 189 I HN -0.104 nan 8.210 nan 0.000 0.413 190 T N 0.617 115.185 114.554 0.024 0.000 2.803 190 T HA -0.228 4.122 4.350 0.001 0.000 0.269 190 T C 1.994 176.579 174.700 -0.192 0.000 1.052 190 T CA 1.423 63.404 62.100 -0.198 0.000 1.136 190 T CB -0.301 68.309 68.868 -0.430 0.000 0.864 190 T HN 0.316 nan 8.240 nan 0.000 0.467 191 R N -0.512 120.056 120.500 0.113 0.000 2.057 191 R HA -0.074 4.266 4.340 0.001 0.000 0.229 191 R C 2.328 178.773 176.300 0.242 0.000 1.136 191 R CA 0.983 57.256 56.100 0.288 0.000 0.952 191 R CB -0.488 30.047 30.300 0.391 0.000 0.848 191 R HN 0.351 nan 8.270 nan 0.000 0.430 192 Y N 1.464 121.797 120.300 0.055 0.000 2.241 192 Y HA -0.232 4.319 4.550 0.001 0.000 0.286 192 Y C 1.818 177.704 175.900 -0.024 0.000 1.166 192 Y CA 1.218 59.329 58.100 0.019 0.000 1.203 192 Y CB -0.435 38.016 38.460 -0.015 0.000 0.977 192 Y HN 0.172 nan 8.280 nan 0.000 0.529 193 L N 0.168 121.335 121.223 -0.094 0.000 2.056 193 L HA -0.165 4.176 4.340 0.001 0.000 0.207 193 L C 2.329 179.088 176.870 -0.184 0.000 1.078 193 L CA 1.635 56.327 54.840 -0.247 0.000 0.749 193 L CB -0.892 41.018 42.059 -0.247 0.000 0.901 193 L HN 0.263 nan 8.230 nan 0.000 0.433 194 I N -0.278 120.209 120.570 -0.138 0.000 2.194 194 I HA -0.374 3.797 4.170 0.001 0.000 0.246 194 I C 2.577 178.694 176.117 -0.001 0.000 1.093 194 I CA 1.838 63.063 61.300 -0.125 0.000 1.355 194 I CB -0.448 37.415 38.000 -0.229 0.000 1.046 194 I HN 0.380 nan 8.210 nan 0.000 0.413 195 K N 1.561 122.011 120.400 0.083 0.000 2.025 195 K HA -0.170 4.151 4.320 0.001 0.000 0.207 195 K C 2.196 178.817 176.600 0.034 0.000 1.049 195 K CA 1.346 57.712 56.287 0.131 0.000 0.933 195 K CB -0.114 32.529 32.500 0.238 0.000 0.714 195 K HN 0.242 nan 8.250 nan 0.000 0.438 196 L N 1.107 122.272 121.223 -0.095 0.000 2.012 196 L HA -0.196 4.145 4.340 0.001 0.000 0.210 196 L C 2.467 179.314 176.870 -0.039 0.000 1.073 196 L CA 1.145 55.896 54.840 -0.149 0.000 0.748 196 L CB -0.448 41.401 42.059 -0.350 0.000 0.891 196 L HN 0.233 nan 8.230 nan 0.000 0.431 197 L N -0.576 120.656 121.223 0.015 0.000 2.353 197 L HA -0.206 4.135 4.340 0.001 0.000 0.220 197 L C 2.420 179.416 176.870 0.209 0.000 1.133 197 L CA 0.387 55.339 54.840 0.186 0.000 0.798 197 L CB -0.266 41.971 42.059 0.297 0.000 0.922 197 L HN 0.288 nan 8.230 nan 0.000 0.445 198 L N -0.200 121.094 121.223 0.119 0.000 2.023 198 L HA -0.137 4.203 4.340 0.001 0.000 0.205 198 L C 2.260 179.137 176.870 0.012 0.000 1.073 198 L CA 1.605 56.486 54.840 0.068 0.000 0.745 198 L CB -0.288 41.815 42.059 0.073 0.000 0.900 198 L HN 0.074 nan 8.230 nan 0.000 0.435 199 L N -0.560 120.670 121.223 0.012 0.000 2.187 199 L HA -0.166 4.174 4.340 0.001 0.000 0.213 199 L C 2.492 179.338 176.870 -0.041 0.000 1.100 199 L CA 0.785 55.617 54.840 -0.012 0.000 0.765 199 L CB -0.721 41.334 42.059 -0.006 0.000 0.904 199 L HN 0.256 nan 8.230 nan 0.000 0.437 200 R N 0.281 120.762 120.500 -0.031 0.000 2.307 200 R HA 0.016 4.357 4.340 0.001 0.000 0.199 200 R C 1.271 177.415 176.300 -0.259 0.000 1.000 200 R CA 0.879 56.940 56.100 -0.065 0.000 1.023 200 R CB 0.093 30.435 30.300 0.070 0.000 0.908 200 R HN 0.533 nan 8.270 nan 0.000 0.473 201 G N -0.264 108.367 108.800 -0.280 0.000 2.154 201 G HA2 -0.229 3.732 3.960 0.001 0.000 0.186 201 G HA3 -0.229 3.732 3.960 0.001 0.000 0.186 201 G C -0.572 173.960 174.900 -0.612 0.000 1.000 201 G CA -0.487 44.356 45.100 -0.428 0.000 0.664 201 G HN 0.219 nan 8.290 nan 0.000 0.513 202 Y N 0.659 120.887 120.300 -0.121 0.000 2.335 202 Y HA 0.689 5.239 4.550 0.001 0.000 0.338 202 Y C 0.476 176.166 175.900 -0.350 0.000 0.977 202 Y CA -0.772 57.154 58.100 -0.290 0.000 1.114 202 Y CB 2.107 40.394 38.460 -0.288 0.000 1.182 202 Y HN 0.459 nan 8.280 nan 0.000 0.463 203 A N 4.907 127.546 122.820 -0.301 0.000 2.341 203 A HA 0.687 5.008 4.320 0.001 0.000 0.326 203 A C -1.391 176.003 177.584 -0.317 0.000 1.402 203 A CA -0.349 51.559 52.037 -0.216 0.000 0.957 203 A CB -0.601 18.326 19.000 -0.123 0.000 1.151 203 A HN 0.550 nan 8.150 nan 0.000 0.533 204 F N 1.208 121.144 119.950 -0.022 0.000 2.458 204 F HA 0.360 4.888 4.527 0.001 0.000 0.336 204 F C 0.505 176.248 175.800 -0.096 0.000 1.114 204 F CA -0.812 57.151 58.000 -0.063 0.000 0.987 204 F CB 1.862 40.794 39.000 -0.114 0.000 1.130 204 F HN 0.657 nan 8.300 nan 0.000 0.458 205 N N 2.006 120.799 118.700 0.156 0.000 2.458 205 N HA 0.065 4.806 4.740 0.001 0.000 0.270 205 N C 1.176 176.755 175.510 0.116 0.000 1.102 205 N CA -0.038 53.083 53.050 0.119 0.000 0.967 205 N CB 0.460 39.020 38.487 0.121 0.000 1.078 205 N HN 0.543 nan 8.380 nan 0.000 0.471 206 H N 1.551 120.717 119.070 0.160 0.000 2.426 206 H HA -0.112 4.445 4.556 0.001 0.000 0.298 206 H C 1.040 176.488 175.328 0.201 0.000 1.107 206 H CA 1.659 57.825 56.048 0.196 0.000 1.298 206 H CB 0.331 30.186 29.762 0.155 0.000 1.377 206 H HN 0.522 nan 8.280 nan 0.000 0.519 207 S N 0.264 116.107 115.700 0.237 0.000 2.355 207 S HA 0.067 4.538 4.470 0.001 0.000 0.216 207 S C 2.479 177.166 174.600 0.144 0.000 1.037 207 S CA 0.509 58.800 58.200 0.151 0.000 0.955 207 S CB -0.221 63.036 63.200 0.094 0.000 0.877 207 S HN 0.476 nan 8.310 nan 0.000 0.488 208 A N 1.481 124.376 122.820 0.125 0.000 2.024 208 A HA -0.108 4.213 4.320 0.001 0.000 0.220 208 A C 1.172 178.826 177.584 0.117 0.000 1.164 208 A CA 1.489 53.590 52.037 0.107 0.000 0.643 208 A CB -0.248 18.808 19.000 0.094 0.000 0.806 208 A HN 0.400 nan 8.150 nan 0.000 0.451 209 D N -2.539 117.941 120.400 0.133 0.000 2.535 209 D HA 0.153 4.794 4.640 0.001 0.000 0.229 209 D C 0.714 177.027 176.300 0.021 0.000 1.238 209 D CA -0.327 53.725 54.000 0.087 0.000 0.824 209 D CB 0.031 40.911 40.800 0.133 0.000 1.045 209 D HN 0.361 nan 8.370 nan 0.000 0.500 210 F N 2.425 122.358 119.950 -0.028 0.000 2.126 210 F HA -0.203 4.324 4.527 0.001 0.000 0.299 210 F C 2.180 177.941 175.800 -0.066 0.000 1.096 210 F CA 1.520 59.494 58.000 -0.044 0.000 1.255 210 F CB 0.458 39.462 39.000 0.006 0.000 0.997 210 F HN -0.185 nan 8.300 nan 0.000 0.479 211 E N -0.303 119.958 120.200 0.102 0.000 2.051 211 E HA -0.162 4.189 4.350 0.001 0.000 0.192 211 E C 2.302 178.842 176.600 -0.099 0.000 0.991 211 E CA 1.854 58.267 56.400 0.022 0.000 0.799 211 E CB -1.085 28.658 29.700 0.071 0.000 0.748 211 E HN 0.338 nan 8.360 nan 0.000 0.449 212 T N 1.235 115.727 114.554 -0.103 0.000 2.720 212 T HA -0.105 4.246 4.350 0.001 0.000 0.268 212 T C 2.075 176.562 174.700 -0.355 0.000 1.037 212 T CA 1.328 63.338 62.100 -0.150 0.000 1.144 212 T CB -0.193 68.618 68.868 -0.095 0.000 0.864 212 T HN -0.023 nan 8.240 nan 0.000 0.444 213 V N 1.347 120.963 119.914 -0.497 0.000 2.548 213 V HA -0.082 4.038 4.120 0.001 0.000 0.249 213 V C 2.534 178.329 176.094 -0.500 0.000 1.055 213 V CA 1.434 63.351 62.300 -0.638 0.000 1.065 213 V CB -0.628 30.767 31.823 -0.714 0.000 0.681 213 V HN 0.378 nan 8.190 nan 0.000 0.462 214 R N 0.163 120.394 120.500 -0.448 0.000 2.081 214 R HA -0.149 4.191 4.340 0.001 0.000 0.235 214 R C 2.263 178.442 176.300 -0.202 0.000 1.131 214 R CA 1.819 57.729 56.100 -0.318 0.000 0.960 214 R CB -0.245 29.910 30.300 -0.241 0.000 0.856 214 R HN 0.402 nan 8.270 nan 0.000 0.436 215 M N 0.125 119.621 119.600 -0.173 0.000 2.213 215 M HA -0.132 4.349 4.480 0.001 0.000 0.263 215 M C 2.139 178.371 176.300 -0.113 0.000 1.062 215 M CA 1.423 56.679 55.300 -0.073 0.000 1.105 215 M CB -0.104 32.511 32.600 0.026 0.000 1.385 215 M HN 0.222 nan 8.290 nan 0.000 0.417 216 I N -0.046 120.289 120.570 -0.390 0.000 2.233 216 I HA -0.279 3.892 4.170 0.001 0.000 0.243 216 I C 2.588 178.545 176.117 -0.267 0.000 1.093 216 I CA 1.160 62.090 61.300 -0.616 0.000 1.380 216 I CB -0.444 37.014 38.000 -0.904 0.000 1.067 216 I HN 0.286 nan 8.210 nan 0.000 0.413 217 K N 1.487 121.749 120.400 -0.231 0.000 1.987 217 K HA -0.269 4.052 4.320 0.001 0.000 0.216 217 K C 1.962 178.570 176.600 0.013 0.000 1.051 217 K CA 2.061 58.294 56.287 -0.091 0.000 0.942 217 K CB -0.189 32.261 32.500 -0.083 0.000 0.722 217 K HN 0.271 nan 8.250 nan 0.000 0.444 218 E N 0.232 120.416 120.200 -0.027 0.000 2.114 218 E HA -0.256 4.095 4.350 0.001 0.000 0.199 218 E C 2.146 178.757 176.600 0.018 0.000 1.008 218 E CA 1.650 58.032 56.400 -0.030 0.000 0.810 218 E CB -0.022 29.651 29.700 -0.044 0.000 0.739 218 E HN 0.315 nan 8.360 nan 0.000 0.456 219 K N -0.035 120.392 120.400 0.046 0.000 2.137 219 K HA -0.093 4.228 4.320 0.001 0.000 0.202 219 K C 1.554 178.221 176.600 0.112 0.000 1.052 219 K CA 0.676 57.017 56.287 0.090 0.000 0.961 219 K CB 0.282 32.879 32.500 0.162 0.000 0.741 219 K HN -0.000 nan 8.250 nan 0.000 0.452 220 L N 0.365 121.652 121.223 0.107 0.000 2.575 220 L HA 0.179 4.519 4.340 0.001 0.000 0.228 220 L C 0.482 177.477 176.870 0.207 0.000 1.075 220 L CA 0.260 55.184 54.840 0.139 0.000 0.867 220 L CB -0.020 42.094 42.059 0.093 0.000 1.097 220 L HN 0.111 nan 8.230 nan 0.000 0.485 221 C N 0.417 119.831 119.300 0.190 0.000 2.656 221 C HA 0.422 4.883 4.460 0.001 0.000 0.391 221 C C 0.103 175.354 174.990 0.436 0.000 1.300 221 C CA -0.333 58.816 59.018 0.219 0.000 2.302 221 C CB -0.612 27.244 27.740 0.193 0.000 2.655 221 C HN 0.496 nan 8.230 nan 0.000 0.656 222 Y N -1.460 118.950 120.300 0.184 0.000 2.677 222 Y HA 0.624 5.174 4.550 0.001 0.000 0.334 222 Y C -1.253 174.692 175.900 0.075 0.000 1.196 222 Y CA -1.335 56.893 58.100 0.213 0.000 1.059 222 Y CB 0.277 38.843 38.460 0.178 0.000 1.315 222 Y HN 0.270 nan 8.280 nan 0.000 0.455 223 V N 2.807 122.877 119.914 0.261 0.000 2.406 223 V HA 0.578 4.699 4.120 0.001 0.000 0.272 223 V C 0.812 177.028 176.094 0.203 0.000 1.043 223 V CA 0.120 62.489 62.300 0.114 0.000 0.915 223 V CB 0.811 32.741 31.823 0.179 0.000 0.988 223 V HN 1.048 nan 8.190 nan 0.000 0.466 224 G N 2.670 111.488 108.800 0.030 0.000 2.483 224 G HA2 0.154 4.115 3.960 0.001 0.000 0.248 224 G HA3 0.154 4.115 3.960 0.001 0.000 0.248 224 G C 0.053 174.951 174.900 -0.003 0.000 1.248 224 G CA 0.030 45.145 45.100 0.026 0.000 0.838 224 G HN 0.760 nan 8.290 nan 0.000 0.566 225 Y N 1.665 121.916 120.300 -0.082 0.000 2.230 225 Y HA 0.145 4.696 4.550 0.001 0.000 0.294 225 Y C 1.052 176.870 175.900 -0.137 0.000 1.120 225 Y CA 0.951 58.989 58.100 -0.105 0.000 1.129 225 Y CB 0.599 39.021 38.460 -0.063 0.000 1.040 225 Y HN 0.472 nan 8.280 nan 0.000 0.519 226 N N 1.171 119.814 118.700 -0.095 0.000 2.623 226 N HA 0.138 4.879 4.740 0.001 0.000 0.256 226 N C 0.599 176.021 175.510 -0.146 0.000 1.045 226 N CA -0.034 52.915 53.050 -0.168 0.000 0.863 226 N CB 0.500 38.952 38.487 -0.057 0.000 1.182 226 N HN 0.241 nan 8.380 nan 0.000 0.523 227 I N 1.730 122.206 120.570 -0.158 0.000 2.185 227 I HA -0.293 3.877 4.170 0.001 0.000 0.246 227 I C 2.095 178.156 176.117 -0.093 0.000 1.088 227 I CA 1.339 62.564 61.300 -0.124 0.000 1.347 227 I CB -0.737 37.247 38.000 -0.026 0.000 1.041 227 I HN 0.664 nan 8.210 nan 0.000 0.415 228 E N 0.750 120.913 120.200 -0.061 0.000 2.058 228 E HA -0.300 4.050 4.350 0.001 0.000 0.194 228 E C 2.276 178.848 176.600 -0.046 0.000 0.997 228 E CA 1.698 58.078 56.400 -0.032 0.000 0.801 228 E CB -0.113 29.572 29.700 -0.026 0.000 0.746 228 E HN 0.574 nan 8.360 nan 0.000 0.450 229 Q N -0.220 119.540 119.800 -0.066 0.000 2.172 229 Q HA -0.167 4.174 4.340 0.001 0.000 0.200 229 Q C 1.835 177.763 176.000 -0.119 0.000 0.964 229 Q CA 1.034 56.800 55.803 -0.063 0.000 0.855 229 Q CB 0.161 28.877 28.738 -0.036 0.000 0.918 229 Q HN 0.229 nan 8.270 nan 0.000 0.444 230 E N 0.688 120.740 120.200 -0.247 0.000 2.072 230 E HA -0.194 4.157 4.350 0.001 0.000 0.191 230 E C 1.935 178.315 176.600 -0.367 0.000 0.985 230 E CA 1.104 57.192 56.400 -0.519 0.000 0.801 230 E CB -0.065 28.903 29.700 -1.220 0.000 0.750 230 E HN 0.529 nan 8.360 nan 0.000 0.452 231 Q N 0.478 120.196 119.800 -0.137 0.000 2.167 231 Q HA -0.077 4.263 4.340 0.001 0.000 0.202 231 Q C 2.080 178.126 176.000 0.076 0.000 0.970 231 Q CA 0.982 56.861 55.803 0.127 0.000 0.855 231 Q CB 0.045 28.870 28.738 0.146 0.000 0.911 231 Q HN 0.139 nan 8.270 nan 0.000 0.438 232 K N 0.267 120.678 120.400 0.018 0.000 2.097 232 K HA -0.087 4.233 4.320 0.001 0.000 0.205 232 K C 1.993 178.610 176.600 0.029 0.000 1.050 232 K CA 0.768 57.068 56.287 0.022 0.000 0.938 232 K CB 0.003 32.505 32.500 0.005 0.000 0.718 232 K HN 0.214 nan 8.250 nan 0.000 0.442 233 L N 0.342 121.575 121.223 0.016 0.000 2.027 233 L HA -0.179 4.162 4.340 0.001 0.000 0.206 233 L C 2.560 179.477 176.870 0.078 0.000 1.074 233 L CA 1.157 56.017 54.840 0.034 0.000 0.745 233 L CB -0.523 41.547 42.059 0.017 0.000 0.898 233 L HN 0.203 nan 8.230 nan 0.000 0.433 234 A N -0.460 122.439 122.820 0.131 0.000 1.898 234 A HA -0.177 4.143 4.320 0.001 0.000 0.216 234 A C 2.104 179.753 177.584 0.107 0.000 1.181 234 A CA 1.426 53.565 52.037 0.169 0.000 0.620 234 A CB -0.473 18.700 19.000 0.288 0.000 0.819 234 A HN 0.283 nan 8.150 nan 0.000 0.442 235 L N -0.649 120.628 121.223 0.091 0.000 2.179 235 L HA -0.002 4.339 4.340 0.001 0.000 0.208 235 L C 2.124 179.021 176.870 0.046 0.000 1.096 235 L CA 1.795 56.672 54.840 0.062 0.000 0.779 235 L CB -0.314 41.779 42.059 0.056 0.000 0.922 235 L HN 0.466 nan 8.230 nan 0.000 0.443 236 E N -1.985 118.240 120.200 0.042 0.000 2.431 236 E HA 0.063 4.413 4.350 0.001 0.000 0.200 236 E C 0.643 177.261 176.600 0.031 0.000 0.995 236 E CA 0.605 57.023 56.400 0.031 0.000 0.915 236 E CB 0.432 30.147 29.700 0.024 0.000 0.930 236 E HN 0.483 nan 8.360 nan 0.000 0.496 237 T N -2.292 112.285 114.554 0.039 0.000 2.693 237 T HA 0.294 4.645 4.350 0.001 0.000 0.278 237 T C 0.679 175.408 174.700 0.047 0.000 0.994 237 T CA -0.155 61.967 62.100 0.037 0.000 1.033 237 T CB 1.664 70.551 68.868 0.032 0.000 1.342 237 T HN -0.066 nan 8.240 nan 0.000 0.538 238 T N -1.581 113.000 114.554 0.044 0.000 3.111 238 T HA 0.197 4.548 4.350 0.001 0.000 0.284 238 T C 1.862 176.595 174.700 0.055 0.000 0.983 238 T CA 0.479 62.611 62.100 0.052 0.000 0.900 238 T CB -0.485 68.408 68.868 0.043 0.000 1.132 238 T HN 0.963 nan 8.240 nan 0.000 0.531 239 V N -0.334 119.610 119.914 0.050 0.000 2.828 239 V HA 0.017 4.138 4.120 0.001 0.000 0.260 239 V C 1.862 177.994 176.094 0.064 0.000 1.101 239 V CA 1.088 63.414 62.300 0.044 0.000 1.123 239 V CB -1.068 30.772 31.823 0.029 0.000 0.704 239 V HN 0.370 nan 8.190 nan 0.000 0.493 240 L N 0.004 121.286 121.223 0.097 0.000 2.375 240 L HA 0.303 4.643 4.340 0.001 0.000 0.215 240 L C 1.190 178.138 176.870 0.130 0.000 1.108 240 L CA 0.355 55.282 54.840 0.146 0.000 0.830 240 L CB -0.391 41.799 42.059 0.220 0.000 0.959 240 L HN 0.214 nan 8.230 nan 0.000 0.457 241 V N 1.356 121.330 119.914 0.099 0.000 2.599 241 V HA 0.048 4.169 4.120 0.001 0.000 0.300 241 V C 0.333 176.475 176.094 0.079 0.000 1.034 241 V CA 0.027 62.378 62.300 0.086 0.000 1.115 241 V CB 0.257 32.124 31.823 0.073 0.000 0.934 241 V HN 0.217 nan 8.190 nan 0.000 0.485 242 E N 2.362 122.610 120.200 0.080 0.000 2.340 242 E HA 0.468 4.818 4.350 0.001 0.000 0.273 242 E C -1.077 175.569 176.600 0.077 0.000 0.891 242 E CA -0.570 55.876 56.400 0.076 0.000 0.757 242 E CB 2.369 32.123 29.700 0.091 0.000 1.231 242 E HN 0.590 nan 8.360 nan 0.000 0.439 243 S N 1.205 116.944 115.700 0.066 0.000 2.541 243 S HA 0.486 4.957 4.470 0.001 0.000 0.283 243 S C -0.944 173.712 174.600 0.094 0.000 1.196 243 S CA -0.510 57.728 58.200 0.064 0.000 1.062 243 S CB 0.642 63.862 63.200 0.033 0.000 1.009 243 S HN 0.444 nan 8.310 nan 0.000 0.502 244 Y N 1.359 121.635 120.300 -0.040 0.000 2.354 244 Y HA 0.330 4.881 4.550 0.001 0.000 0.330 244 Y C -0.445 175.430 175.900 -0.042 0.000 1.011 244 Y CA -0.512 57.561 58.100 -0.044 0.000 1.099 244 Y CB 1.172 39.593 38.460 -0.065 0.000 1.179 244 Y HN 0.572 nan 8.280 nan 0.000 0.442 245 T N 7.139 121.529 114.554 -0.274 0.000 2.761 245 T HA 0.416 4.767 4.350 0.001 0.000 0.296 245 T C 0.128 174.814 174.700 -0.023 0.000 0.934 245 T CA -0.284 61.744 62.100 -0.120 0.000 1.091 245 T CB 0.102 68.874 68.868 -0.159 0.000 0.896 245 T HN 0.483 nan 8.240 nan 0.000 0.515 246 L N 5.642 126.946 121.223 0.136 0.000 2.468 246 L HA 0.287 4.627 4.340 0.001 0.000 0.254 246 L C -0.731 176.202 176.870 0.106 0.000 1.171 246 L CA -2.148 52.815 54.840 0.205 0.000 0.809 246 L CB 0.304 42.484 42.059 0.202 0.000 1.155 246 L HN 0.387 nan 8.230 nan 0.000 0.473 247 P HA -0.183 nan 4.420 nan 0.000 0.220 247 P C 0.276 177.604 177.300 0.048 0.000 1.144 247 P CA 1.238 64.377 63.100 0.066 0.000 0.800 247 P CB -0.098 31.645 31.700 0.071 0.000 0.772 248 D N -1.879 118.554 120.400 0.055 0.000 2.358 248 D HA 0.173 4.814 4.640 0.001 0.000 0.224 248 D C 1.435 177.752 176.300 0.029 0.000 1.123 248 D CA 0.085 54.109 54.000 0.039 0.000 0.833 248 D CB -0.650 40.175 40.800 0.041 0.000 0.946 248 D HN 0.233 nan 8.370 nan 0.000 0.505 249 G N 0.459 109.274 108.800 0.024 0.000 2.284 249 G HA2 -0.356 3.604 3.960 0.001 0.000 0.247 249 G HA3 -0.356 3.604 3.960 0.001 0.000 0.247 249 G C 0.530 175.441 174.900 0.018 0.000 1.012 249 G CA -0.021 45.086 45.100 0.012 0.000 0.618 249 G HN 0.478 nan 8.290 nan 0.000 0.521 250 R N 0.224 120.743 120.500 0.032 0.000 2.679 250 R HA 0.452 4.792 4.340 0.001 0.000 0.268 250 R C 0.263 176.587 176.300 0.040 0.000 1.044 250 R CA 0.362 56.484 56.100 0.037 0.000 1.105 250 R CB 0.299 30.624 30.300 0.042 0.000 0.989 250 R HN 0.373 nan 8.270 nan 0.000 0.447 251 I N 5.120 125.712 120.570 0.037 0.000 2.378 251 I HA 0.319 4.489 4.170 0.001 0.000 0.291 251 I C 0.441 176.574 176.117 0.028 0.000 0.992 251 I CA -0.618 60.702 61.300 0.032 0.000 1.154 251 I CB 1.278 39.293 38.000 0.025 0.000 1.315 251 I HN 0.510 nan 8.210 nan 0.000 0.448 252 I N 2.819 123.373 120.570 -0.025 0.000 3.100 252 I HA 0.629 4.799 4.170 0.001 0.000 0.312 252 I C -0.803 175.276 176.117 -0.064 0.000 1.063 252 I CA -0.942 60.236 61.300 -0.204 0.000 1.031 252 I CB 1.728 39.309 38.000 -0.698 0.000 1.243 252 I HN 0.435 nan 8.210 nan 0.000 0.483 253 K N 2.066 122.451 120.400 -0.026 0.000 2.471 253 K HA 0.663 4.983 4.320 0.001 0.000 0.252 253 K C -1.615 175.034 176.600 0.081 0.000 0.938 253 K CA -0.727 55.604 56.287 0.073 0.000 0.796 253 K CB 2.788 35.366 32.500 0.130 0.000 1.161 253 K HN 0.457 nan 8.250 nan 0.000 0.425 254 V N 1.688 121.633 119.914 0.052 0.000 2.555 254 V HA 0.583 4.704 4.120 0.001 0.000 0.302 254 V C 0.377 176.504 176.094 0.055 0.000 1.038 254 V CA -0.440 61.881 62.300 0.036 0.000 0.887 254 V CB 1.539 33.353 31.823 -0.014 0.000 0.991 254 V HN 1.069 nan 8.190 nan 0.000 0.434 255 G N 2.402 111.226 108.800 0.040 0.000 2.890 255 G HA2 0.409 4.369 3.960 0.001 0.000 0.199 255 G HA3 0.409 4.369 3.960 0.001 0.000 0.199 255 G C 1.211 176.127 174.900 0.027 0.000 1.729 255 G CA 0.495 45.636 45.100 0.068 0.000 0.767 255 G HN 0.909 nan 8.290 nan 0.000 0.804 256 G N 1.345 110.141 108.800 -0.006 0.000 2.517 256 G HA2 -0.162 3.798 3.960 0.001 0.000 0.222 256 G HA3 -0.162 3.798 3.960 0.001 0.000 0.222 256 G C 1.392 175.893 174.900 -0.666 0.000 1.109 256 G CA 1.675 46.648 45.100 -0.212 0.000 0.746 256 G HN 0.577 nan 8.290 nan 0.000 0.576 257 E N 0.853 120.820 120.200 -0.389 0.000 2.478 257 E HA -0.058 4.293 4.350 0.001 0.000 0.198 257 E C 2.121 178.473 176.600 -0.413 0.000 1.046 257 E CA 0.222 56.363 56.400 -0.433 0.000 0.870 257 E CB -0.337 29.194 29.700 -0.281 0.000 0.818 257 E HN 0.434 nan 8.360 nan 0.000 0.527 258 R N 0.202 120.513 120.500 -0.316 0.000 2.148 258 R HA -0.029 4.312 4.340 0.001 0.000 0.223 258 R C 1.793 177.843 176.300 -0.418 0.000 1.088 258 R CA 1.637 57.614 56.100 -0.206 0.000 0.985 258 R CB -0.265 30.067 30.300 0.053 0.000 0.880 258 R HN 0.379 nan 8.270 nan 0.000 0.451 259 F N -1.818 117.813 119.950 -0.532 0.000 2.727 259 F HA 0.389 4.917 4.527 0.001 0.000 0.302 259 F C 1.351 176.943 175.800 -0.346 0.000 1.107 259 F CA -0.515 57.080 58.000 -0.676 0.000 1.277 259 F CB 0.073 38.591 39.000 -0.803 0.000 1.079 259 F HN -0.232 nan 8.300 nan 0.000 0.594 260 E N 1.522 121.191 120.200 -0.885 0.000 2.107 260 E HA -0.026 4.325 4.350 0.001 0.000 0.191 260 E C 2.410 178.838 176.600 -0.286 0.000 0.982 260 E CA 0.963 57.039 56.400 -0.539 0.000 0.809 260 E CB -0.158 29.152 29.700 -0.649 0.000 0.756 260 E HN 0.491 nan 8.360 nan 0.000 0.459 261 A N 1.882 124.471 122.820 -0.385 0.000 1.877 261 A HA -0.108 4.212 4.320 0.001 0.000 0.216 261 A C -0.342 177.227 177.584 -0.025 0.000 1.186 261 A CA 1.203 53.083 52.037 -0.263 0.000 0.620 261 A CB -1.366 17.462 19.000 -0.285 0.000 0.822 261 A HN 0.135 nan 8.150 nan 0.000 0.443 262 P HA -0.026 nan 4.420 nan 0.000 0.233 262 P C 1.011 178.306 177.300 -0.009 0.000 1.167 262 P CA 1.103 64.050 63.100 -0.256 0.000 0.770 262 P CB 0.141 31.442 31.700 -0.664 0.000 0.837 263 E N 0.587 120.823 120.200 0.061 0.000 2.333 263 E HA -0.129 4.222 4.350 0.001 0.000 0.198 263 E C 1.845 178.541 176.600 0.160 0.000 1.007 263 E CA 0.936 57.440 56.400 0.172 0.000 0.845 263 E CB -1.006 28.764 29.700 0.116 0.000 0.766 263 E HN 0.061 nan 8.360 nan 0.000 0.507 264 A N 0.587 123.459 122.820 0.087 0.000 1.892 264 A HA -0.215 4.106 4.320 0.001 0.000 0.218 264 A C 2.182 179.723 177.584 -0.072 0.000 1.188 264 A CA 1.633 53.636 52.037 -0.058 0.000 0.631 264 A CB -0.881 18.067 19.000 -0.086 0.000 0.822 264 A HN 0.382 nan 8.150 nan 0.000 0.447 265 L N -2.255 118.920 121.223 -0.079 0.000 2.137 265 L HA -0.240 4.101 4.340 0.001 0.000 0.213 265 L C 2.279 178.892 176.870 -0.428 0.000 1.085 265 L CA 1.503 56.181 54.840 -0.269 0.000 0.760 265 L CB -0.489 41.332 42.059 -0.396 0.000 0.893 265 L HN 0.468 nan 8.230 nan 0.000 0.434 266 F N -1.406 118.520 119.950 -0.041 0.000 2.582 266 F HA 0.088 4.616 4.527 0.001 0.000 0.290 266 F C 1.152 176.925 175.800 -0.044 0.000 1.115 266 F CA 0.142 58.125 58.000 -0.028 0.000 1.445 266 F CB 0.281 39.267 39.000 -0.022 0.000 1.126 266 F HN -0.035 nan 8.300 nan 0.000 0.574 267 Q N 0.259 120.088 119.800 0.048 0.000 3.064 267 Q HA 0.197 4.538 4.340 0.001 0.000 0.258 267 Q C -2.117 173.732 176.000 -0.251 0.000 0.972 267 Q CA -1.611 54.130 55.803 -0.104 0.000 0.761 267 Q CB 1.410 30.024 28.738 -0.206 0.000 1.281 267 Q HN -0.008 nan 8.270 nan 0.000 0.455 268 P HA -0.251 nan 4.420 nan 0.000 0.217 268 P C 0.856 178.069 177.300 -0.144 0.000 1.148 268 P CA 1.471 64.491 63.100 -0.134 0.000 0.828 268 P CB 0.068 31.730 31.700 -0.063 0.000 0.783 269 H N -1.100 117.936 119.070 -0.056 0.000 2.518 269 H HA -0.092 4.464 4.556 0.001 0.000 0.294 269 H C 1.523 176.800 175.328 -0.085 0.000 1.083 269 H CA 1.014 57.029 56.048 -0.055 0.000 1.264 269 H CB -1.670 28.076 29.762 -0.028 0.000 1.370 269 H HN 0.139 nan 8.280 nan 0.000 0.560 270 L N 0.402 121.345 121.223 -0.467 0.000 2.156 270 L HA 0.006 4.346 4.340 0.001 0.000 0.208 270 L C 1.585 178.198 176.870 -0.429 0.000 1.095 270 L CA 1.093 55.695 54.840 -0.396 0.000 0.770 270 L CB -0.186 41.589 42.059 -0.474 0.000 0.914 270 L HN 0.481 nan 8.230 nan 0.000 0.439 271 I N -3.405 116.922 120.570 -0.405 0.000 3.637 271 I HA 0.341 4.512 4.170 0.001 0.000 0.342 271 I C 0.837 176.860 176.117 -0.157 0.000 1.545 271 I CA 0.170 61.263 61.300 -0.345 0.000 1.126 271 I CB -0.801 36.990 38.000 -0.349 0.000 1.375 271 I HN 0.290 nan 8.210 nan 0.000 0.467 272 N N 0.565 119.206 118.700 -0.098 0.000 2.716 272 N HA -0.130 4.610 4.740 0.001 0.000 0.250 272 N C -0.263 175.225 175.510 -0.036 0.000 1.033 272 N CA 1.325 54.353 53.050 -0.038 0.000 0.727 272 N CB -2.306 36.163 38.487 -0.030 0.000 0.950 272 N HN 0.386 nan 8.380 nan 0.000 0.541 273 V N -0.435 119.454 119.914 -0.043 0.000 2.495 273 V HA 0.567 4.687 4.120 0.001 0.000 0.298 273 V C 0.138 176.225 176.094 -0.012 0.000 1.031 273 V CA -1.036 61.242 62.300 -0.036 0.000 0.871 273 V CB 1.918 33.706 31.823 -0.058 0.000 0.988 273 V HN 0.586 nan 8.190 nan 0.000 0.432 274 E N 2.497 122.693 120.200 -0.007 0.000 2.313 274 E HA 0.690 5.041 4.350 0.001 0.000 0.276 274 E C 0.264 176.863 176.600 -0.001 0.000 1.031 274 E CA 0.742 57.145 56.400 0.005 0.000 0.857 274 E CB 1.491 31.192 29.700 0.001 0.000 1.040 274 E HN 0.975 nan 8.360 nan 0.000 0.408 275 G N 1.227 110.034 108.800 0.011 0.000 2.333 275 G HA2 0.099 4.059 3.960 0.001 0.000 0.288 275 G HA3 0.099 4.059 3.960 0.001 0.000 0.288 275 G C -0.063 174.851 174.900 0.022 0.000 1.286 275 G CA -0.094 45.010 45.100 0.006 0.000 0.865 275 G HN 0.502 nan 8.290 nan 0.000 0.506 276 V N -2.366 117.559 119.914 0.018 0.000 3.612 276 V HA 0.662 4.782 4.120 0.001 0.000 0.268 276 V C 1.226 177.337 176.094 0.028 0.000 1.365 276 V CA 0.764 63.087 62.300 0.038 0.000 1.044 276 V CB -0.072 31.781 31.823 0.051 0.000 0.820 276 V HN 2.799 nan 8.190 nan 0.000 0.444 277 G N 0.124 108.915 108.800 -0.016 0.000 2.895 277 G HA2 -0.042 3.919 3.960 0.001 0.000 0.686 277 G HA3 -0.042 3.919 3.960 0.001 0.000 0.686 277 G C 0.122 174.961 174.900 -0.102 0.000 1.108 277 G CA 0.040 45.096 45.100 -0.073 0.000 0.761 277 G HN 0.923 nan 8.290 nan 0.000 0.611 278 V N 1.960 121.751 119.914 -0.206 0.000 2.352 278 V HA -0.252 3.869 4.120 0.001 0.000 0.263 278 V C 3.014 179.055 176.094 -0.089 0.000 1.103 278 V CA 4.176 66.364 62.300 -0.187 0.000 1.099 278 V CB -0.904 30.735 31.823 -0.308 0.000 0.685 278 V HN 2.295 nan 8.190 nan 0.000 0.455 279 A N -1.065 121.709 122.820 -0.075 0.000 1.832 279 A HA -0.248 4.072 4.320 0.001 0.000 0.214 279 A C 2.176 179.856 177.584 0.159 0.000 1.200 279 A CA 1.842 53.952 52.037 0.122 0.000 0.610 279 A CB -0.857 18.319 19.000 0.293 0.000 0.842 279 A HN 0.680 nan 8.150 nan 0.000 0.444 280 E N -0.406 119.878 120.200 0.140 0.000 2.097 280 E HA -0.205 4.146 4.350 0.001 0.000 0.196 280 E C 1.966 178.684 176.600 0.196 0.000 1.000 280 E CA 1.154 57.661 56.400 0.178 0.000 0.804 280 E CB -0.216 29.561 29.700 0.128 0.000 0.740 280 E HN 0.556 nan 8.360 nan 0.000 0.454 281 L N 0.365 121.653 121.223 0.108 0.000 1.989 281 L HA -0.229 4.111 4.340 0.001 0.000 0.211 281 L C 2.547 179.475 176.870 0.096 0.000 1.071 281 L CA 1.236 56.120 54.840 0.073 0.000 0.749 281 L CB -0.339 41.729 42.059 0.016 0.000 0.890 281 L HN 0.313 nan 8.230 nan 0.000 0.431 282 L N -0.494 120.798 121.223 0.116 0.000 1.990 282 L HA -0.320 4.021 4.340 0.001 0.000 0.213 282 L C 2.349 179.352 176.870 0.221 0.000 1.072 282 L CA 2.078 56.998 54.840 0.134 0.000 0.755 282 L CB -0.904 41.254 42.059 0.165 0.000 0.889 282 L HN 0.268 nan 8.230 nan 0.000 0.432 283 F N 0.693 120.745 119.950 0.170 0.000 2.091 283 F HA -0.303 4.225 4.527 0.001 0.000 0.299 283 F C 2.213 178.116 175.800 0.171 0.000 1.103 283 F CA 2.397 60.547 58.000 0.250 0.000 1.228 283 F CB -0.765 38.355 39.000 0.200 0.000 0.984 283 F HN 0.337 nan 8.300 nan 0.000 0.477 284 N N -0.989 117.737 118.700 0.044 0.000 2.080 284 N HA -0.177 4.564 4.740 0.001 0.000 0.189 284 N C 1.611 177.059 175.510 -0.103 0.000 1.036 284 N CA 1.841 54.828 53.050 -0.104 0.000 0.846 284 N CB -0.496 37.999 38.487 0.012 0.000 1.015 284 N HN 0.240 nan 8.380 nan 0.000 0.423 285 T N 1.231 115.756 114.554 -0.048 0.000 2.822 285 T HA -0.123 4.228 4.350 0.001 0.000 0.270 285 T C 1.855 176.478 174.700 -0.128 0.000 1.064 285 T CA 0.929 62.983 62.100 -0.077 0.000 1.131 285 T CB -0.120 68.704 68.868 -0.074 0.000 0.858 285 T HN 0.232 nan 8.240 nan 0.000 0.483 286 I N 0.135 120.616 120.570 -0.148 0.000 2.385 286 I HA -0.026 4.145 4.170 0.001 0.000 0.244 286 I C 2.405 178.432 176.117 -0.151 0.000 1.089 286 I CA 0.581 61.758 61.300 -0.204 0.000 1.410 286 I CB -0.194 37.550 38.000 -0.426 0.000 1.117 286 I HN 0.028 nan 8.210 nan 0.000 0.429 287 Q N 0.851 120.526 119.800 -0.209 0.000 2.561 287 Q HA -0.080 4.260 4.340 0.001 0.000 0.217 287 Q C 1.859 177.773 176.000 -0.145 0.000 0.980 287 Q CA 1.061 56.731 55.803 -0.222 0.000 0.927 287 Q CB -0.101 28.329 28.738 -0.514 0.000 0.980 287 Q HN 0.541 nan 8.270 nan 0.000 0.525 288 A N 0.074 122.830 122.820 -0.106 0.000 1.973 288 A HA 0.382 4.702 4.320 0.001 0.000 0.210 288 A C 1.256 178.830 177.584 -0.017 0.000 1.200 288 A CA 0.578 52.580 52.037 -0.057 0.000 0.707 288 A CB -0.031 18.943 19.000 -0.045 0.000 0.862 288 A HN 0.291 nan 8.150 nan 0.000 0.461 289 A N 0.550 123.368 122.820 -0.003 0.000 2.310 289 A HA 0.429 4.750 4.320 0.001 0.000 0.260 289 A C -0.401 177.186 177.584 0.006 0.000 1.112 289 A CA -0.259 51.801 52.037 0.039 0.000 0.804 289 A CB -0.328 18.751 19.000 0.132 0.000 1.081 289 A HN 0.420 nan 8.150 nan 0.000 0.499 290 D N -0.237 120.146 120.400 -0.028 0.000 2.563 290 D HA 0.014 4.654 4.640 0.001 0.000 0.229 290 D C 1.393 177.653 176.300 -0.067 0.000 1.159 290 D CA 0.172 54.129 54.000 -0.071 0.000 0.869 290 D CB 0.265 40.977 40.800 -0.146 0.000 1.203 290 D HN 0.289 nan 8.370 nan 0.000 0.478 291 I N 1.302 121.845 120.570 -0.045 0.000 2.163 291 I HA -0.182 3.988 4.170 0.001 0.000 0.240 291 I C 1.495 177.598 176.117 -0.022 0.000 1.081 291 I CA 1.236 62.527 61.300 -0.016 0.000 1.353 291 I CB -0.906 37.092 38.000 -0.003 0.000 1.054 291 I HN 0.328 nan 8.210 nan 0.000 0.407 292 D N 0.839 121.212 120.400 -0.046 0.000 2.311 292 D HA -0.123 4.518 4.640 0.001 0.000 0.212 292 D C 2.056 178.300 176.300 -0.093 0.000 0.972 292 D CA 1.615 55.589 54.000 -0.042 0.000 0.887 292 D CB -0.198 40.581 40.800 -0.034 0.000 0.915 292 D HN 0.487 nan 8.370 nan 0.000 0.497 293 T N -3.170 111.260 114.554 -0.205 0.000 3.022 293 T HA 0.165 4.516 4.350 0.001 0.000 0.250 293 T C 1.801 176.252 174.700 -0.414 0.000 1.060 293 T CA -0.288 61.562 62.100 -0.416 0.000 1.013 293 T CB 0.323 68.692 68.868 -0.832 0.000 0.982 293 T HN -0.030 nan 8.240 nan 0.000 0.508 294 R N 1.559 121.986 120.500 -0.122 0.000 2.073 294 R HA 0.004 4.344 4.340 0.001 0.000 0.234 294 R C 2.808 179.207 176.300 0.165 0.000 1.134 294 R CA 1.619 57.744 56.100 0.041 0.000 0.952 294 R CB -0.570 29.803 30.300 0.121 0.000 0.850 294 R HN 0.334 nan 8.270 nan 0.000 0.433 295 S N 0.943 116.759 115.700 0.194 0.000 2.369 295 S HA -0.239 4.232 4.470 0.001 0.000 0.225 295 S C 1.841 176.580 174.600 0.232 0.000 1.043 295 S CA 1.732 60.089 58.200 0.262 0.000 1.074 295 S CB -0.294 63.008 63.200 0.171 0.000 0.962 295 S HN 0.281 nan 8.310 nan 0.000 0.433 296 E N 0.683 120.947 120.200 0.107 0.000 2.077 296 E HA -0.035 4.315 4.350 0.001 0.000 0.193 296 E C 1.702 178.456 176.600 0.255 0.000 0.989 296 E CA 1.212 57.675 56.400 0.105 0.000 0.800 296 E CB -0.420 29.244 29.700 -0.059 0.000 0.746 296 E HN 0.611 nan 8.360 nan 0.000 0.452 297 F N -0.847 119.165 119.950 0.104 0.000 2.025 297 F HA -0.308 4.220 4.527 0.001 0.000 0.297 297 F C 2.093 177.963 175.800 0.116 0.000 1.132 297 F CA 1.162 59.193 58.000 0.052 0.000 1.191 297 F CB -0.513 38.416 39.000 -0.117 0.000 0.963 297 F HN 0.137 nan 8.300 nan 0.000 0.481 298 Y N 0.557 121.101 120.300 0.406 0.000 2.181 298 Y HA -0.287 4.264 4.550 0.001 0.000 0.284 298 Y C 2.013 177.994 175.900 0.135 0.000 1.179 298 Y CA 1.411 59.676 58.100 0.276 0.000 1.179 298 Y CB -0.321 38.344 38.460 0.341 0.000 0.973 298 Y HN 0.105 nan 8.280 nan 0.000 0.519 299 K N -0.684 119.908 120.400 0.320 0.000 2.469 299 K HA 0.079 4.400 4.320 0.001 0.000 0.201 299 K C -0.691 175.919 176.600 0.016 0.000 1.028 299 K CA 0.450 56.826 56.287 0.148 0.000 1.170 299 K CB -0.083 32.501 32.500 0.140 0.000 0.874 299 K HN 0.360 nan 8.250 nan 0.000 0.507 300 H N 0.523 119.685 119.070 0.155 0.000 3.064 300 H HA 0.358 4.915 4.556 0.001 0.000 0.232 300 H C -0.917 174.482 175.328 0.119 0.000 1.308 300 H CA -0.479 55.649 56.048 0.134 0.000 1.010 300 H CB 0.227 30.083 29.762 0.156 0.000 2.408 300 H HN 0.083 nan 8.280 nan 0.000 0.599 301 I N 1.303 121.957 120.570 0.139 0.000 2.474 301 I HA 0.203 4.374 4.170 0.001 0.000 0.287 301 I C -0.213 175.949 176.117 0.075 0.000 1.048 301 I CA -0.555 60.809 61.300 0.106 0.000 1.383 301 I CB 1.374 39.447 38.000 0.122 0.000 1.412 301 I HN 0.040 nan 8.210 nan 0.000 0.531 302 V N 7.982 127.937 119.914 0.068 0.000 2.567 302 V HA 0.345 4.465 4.120 0.001 0.000 0.298 302 V C -0.622 175.504 176.094 0.054 0.000 1.047 302 V CA -0.765 61.569 62.300 0.057 0.000 0.880 302 V CB 1.579 33.438 31.823 0.060 0.000 1.009 302 V HN 0.402 nan 8.190 nan 0.000 0.429 303 L N 5.276 126.533 121.223 0.057 0.000 2.490 303 L HA 0.522 4.862 4.340 0.001 0.000 0.274 303 L C 0.605 177.503 176.870 0.048 0.000 1.201 303 L CA 1.122 55.997 54.840 0.058 0.000 0.869 303 L CB 0.925 43.026 42.059 0.069 0.000 1.123 303 L HN 0.853 nan 8.230 nan 0.000 0.484 304 S N 0.820 116.548 115.700 0.047 0.000 2.588 304 S HA 0.861 5.332 4.470 0.001 0.000 0.275 304 S C -0.440 174.184 174.600 0.040 0.000 1.130 304 S CA 0.104 58.328 58.200 0.040 0.000 0.855 304 S CB 1.577 64.799 63.200 0.037 0.000 1.116 304 S HN 1.333 nan 8.310 nan 0.000 0.472 305 G N 1.190 110.009 108.800 0.033 0.000 2.716 305 G HA2 0.050 4.011 3.960 0.001 0.000 0.686 305 G HA3 0.050 4.011 3.960 0.001 0.000 0.686 305 G C 0.752 175.661 174.900 0.014 0.000 1.337 305 G CA -0.050 45.068 45.100 0.029 0.000 0.829 305 G HN 1.488 nan 8.290 nan 0.000 0.599 306 G N -0.352 108.449 108.800 0.001 0.000 2.422 306 G HA2 0.087 4.048 3.960 0.001 0.000 0.218 306 G HA3 0.087 4.048 3.960 0.001 0.000 0.218 306 G C 1.936 176.791 174.900 -0.076 0.000 1.140 306 G CA 1.792 46.872 45.100 -0.034 0.000 0.775 306 G HN 1.734 nan 8.290 nan 0.000 0.545 307 S N 0.377 116.061 115.700 -0.027 0.000 2.660 307 S HA 0.010 4.481 4.470 0.001 0.000 0.228 307 S C 1.875 176.510 174.600 0.057 0.000 0.966 307 S CA 1.437 59.633 58.200 -0.008 0.000 0.940 307 S CB -0.321 62.930 63.200 0.084 0.000 0.773 307 S HN 0.537 nan 8.310 nan 0.000 0.535 308 T N -1.704 112.866 114.554 0.027 0.000 3.132 308 T HA 0.358 4.709 4.350 0.001 0.000 0.274 308 T C 1.070 175.807 174.700 0.061 0.000 1.011 308 T CA -0.376 61.786 62.100 0.103 0.000 0.899 308 T CB -0.072 68.850 68.868 0.090 0.000 1.089 308 T HN 0.276 nan 8.240 nan 0.000 0.543 309 M N 0.365 119.923 119.600 -0.070 0.000 2.618 309 M HA 0.248 4.728 4.480 0.001 0.000 0.240 309 M C -0.455 175.822 176.300 -0.037 0.000 1.123 309 M CA 0.008 55.268 55.300 -0.067 0.000 1.060 309 M CB -0.342 32.189 32.600 -0.116 0.000 1.535 309 M HN 0.226 nan 8.290 nan 0.000 0.507 310 Y N 1.880 122.240 120.300 0.100 0.000 2.805 310 Y HA 0.007 4.558 4.550 0.001 0.000 0.331 310 Y C -1.909 174.076 175.900 0.142 0.000 1.241 310 Y CA -1.610 56.570 58.100 0.133 0.000 1.546 310 Y CB -0.747 37.810 38.460 0.161 0.000 1.248 310 Y HN 0.020 nan 8.280 nan 0.000 0.559 311 P HA 0.093 nan 4.420 nan 0.000 0.267 311 P C 0.751 178.183 177.300 0.220 0.000 1.205 311 P CA 1.583 64.798 63.100 0.191 0.000 0.765 311 P CB 0.661 32.436 31.700 0.124 0.000 0.828 312 G N 2.398 111.289 108.800 0.152 0.000 2.241 312 G HA2 -0.332 3.629 3.960 0.001 0.000 0.244 312 G HA3 -0.332 3.629 3.960 0.001 0.000 0.244 312 G C 0.789 175.809 174.900 0.199 0.000 0.998 312 G CA 0.286 45.479 45.100 0.155 0.000 0.621 312 G HN 0.544 nan 8.290 nan 0.000 0.519 313 L N 2.104 123.470 121.223 0.239 0.000 1.978 313 L HA 0.023 4.364 4.340 0.001 0.000 0.218 313 L C 0.540 177.547 176.870 0.229 0.000 1.075 313 L CA 3.656 58.660 54.840 0.273 0.000 0.767 313 L CB -1.346 40.894 42.059 0.301 0.000 0.890 313 L HN 0.274 nan 8.230 nan 0.000 0.434 314 P HA -0.155 nan 4.420 nan 0.000 0.216 314 P C 1.858 179.246 177.300 0.147 0.000 1.157 314 P CA 2.167 65.351 63.100 0.140 0.000 0.880 314 P CB -0.092 31.664 31.700 0.094 0.000 0.791 315 S N -0.775 115.018 115.700 0.154 0.000 2.368 315 S HA -0.189 4.281 4.470 0.001 0.000 0.225 315 S C 2.038 176.823 174.600 0.308 0.000 1.030 315 S CA 1.411 59.739 58.200 0.214 0.000 0.999 315 S CB -0.672 62.615 63.200 0.145 0.000 0.844 315 S HN 0.060 nan 8.310 nan 0.000 0.459 316 R N 1.684 122.326 120.500 0.236 0.000 2.073 316 R HA 0.052 4.393 4.340 0.001 0.000 0.234 316 R C 2.037 178.367 176.300 0.050 0.000 1.134 316 R CA 1.399 57.508 56.100 0.015 0.000 0.952 316 R CB -1.009 29.201 30.300 -0.150 0.000 0.850 316 R HN 0.405 nan 8.270 nan 0.000 0.433 317 L N 0.253 121.595 121.223 0.199 0.000 2.012 317 L HA -0.177 4.163 4.340 0.001 0.000 0.210 317 L C 2.397 179.362 176.870 0.158 0.000 1.073 317 L CA 1.939 56.922 54.840 0.239 0.000 0.748 317 L CB -0.554 41.651 42.059 0.244 0.000 0.891 317 L HN 0.345 nan 8.230 nan 0.000 0.431 318 E N -0.362 119.917 120.200 0.132 0.000 2.160 318 E HA -0.271 4.080 4.350 0.001 0.000 0.195 318 E C 2.275 178.918 176.600 0.071 0.000 0.991 318 E CA 1.014 57.469 56.400 0.091 0.000 0.810 318 E CB -0.103 29.639 29.700 0.070 0.000 0.742 318 E HN 0.344 nan 8.360 nan 0.000 0.466 319 R N 0.950 121.482 120.500 0.053 0.000 2.119 319 R HA -0.139 4.201 4.340 0.001 0.000 0.222 319 R C 1.990 178.253 176.300 -0.063 0.000 1.088 319 R CA 1.196 57.272 56.100 -0.040 0.000 0.984 319 R CB 0.122 30.258 30.300 -0.273 0.000 0.884 319 R HN -0.002 nan 8.270 nan 0.000 0.447 320 E N 0.627 120.809 120.200 -0.029 0.000 2.028 320 E HA -0.122 4.229 4.350 0.001 0.000 0.191 320 E C 1.987 178.576 176.600 -0.020 0.000 0.988 320 E CA 1.307 57.701 56.400 -0.011 0.000 0.799 320 E CB -0.135 29.624 29.700 0.098 0.000 0.755 320 E HN 0.293 nan 8.360 nan 0.000 0.447 321 L N 0.511 121.769 121.223 0.059 0.000 2.012 321 L HA -0.241 4.100 4.340 0.001 0.000 0.210 321 L C 2.454 179.338 176.870 0.023 0.000 1.073 321 L CA 1.557 56.438 54.840 0.069 0.000 0.748 321 L CB -0.544 41.679 42.059 0.274 0.000 0.891 321 L HN 0.111 nan 8.230 nan 0.000 0.431 322 K N -0.226 120.238 120.400 0.108 0.000 2.152 322 K HA -0.229 4.091 4.320 0.001 0.000 0.206 322 K C 2.176 178.779 176.600 0.005 0.000 1.048 322 K CA 1.400 57.762 56.287 0.124 0.000 0.933 322 K CB -0.126 32.430 32.500 0.093 0.000 0.721 322 K HN 0.412 nan 8.250 nan 0.000 0.447 323 Q N 0.467 120.228 119.800 -0.065 0.000 2.123 323 Q HA -0.056 4.285 4.340 0.001 0.000 0.199 323 Q C 2.129 178.021 176.000 -0.180 0.000 0.966 323 Q CA 0.949 56.693 55.803 -0.098 0.000 0.845 323 Q CB 0.067 28.746 28.738 -0.099 0.000 0.907 323 Q HN 0.277 nan 8.270 nan 0.000 0.439 324 L N -1.048 119.959 121.223 -0.360 0.000 1.988 324 L HA -0.190 4.151 4.340 0.001 0.000 0.207 324 L C 2.235 178.744 176.870 -0.602 0.000 1.071 324 L CA 1.275 55.698 54.840 -0.694 0.000 0.744 324 L CB -0.667 40.478 42.059 -1.524 0.000 0.893 324 L HN 0.243 nan 8.230 nan 0.000 0.433 325 Y N 0.581 120.464 120.300 -0.695 0.000 2.102 325 Y HA -0.365 4.186 4.550 0.001 0.000 0.280 325 Y C 2.506 178.279 175.900 -0.211 0.000 1.178 325 Y CA 1.916 59.800 58.100 -0.360 0.000 1.146 325 Y CB -0.148 37.892 38.460 -0.700 0.000 0.968 325 Y HN 0.065 nan 8.280 nan 0.000 0.504 326 L N 0.612 121.853 121.223 0.029 0.000 1.989 326 L HA -0.235 4.106 4.340 0.001 0.000 0.211 326 L C 2.396 179.248 176.870 -0.029 0.000 1.071 326 L CA 2.605 57.460 54.840 0.025 0.000 0.749 326 L CB -1.008 41.060 42.059 0.015 0.000 0.890 326 L HN 0.462 nan 8.230 nan 0.000 0.431 327 E N -0.392 119.771 120.200 -0.062 0.000 2.028 327 E HA -0.194 4.157 4.350 0.001 0.000 0.190 327 E C 1.824 178.401 176.600 -0.038 0.000 0.984 327 E CA 0.992 57.362 56.400 -0.049 0.000 0.800 327 E CB -0.095 29.572 29.700 -0.056 0.000 0.758 327 E HN 0.528 nan 8.360 nan 0.000 0.448 328 R N -0.243 120.239 120.500 -0.030 0.000 2.388 328 R HA 0.154 4.495 4.340 0.001 0.000 0.247 328 R C 1.009 177.308 176.300 -0.001 0.000 0.931 328 R CA -0.087 56.041 56.100 0.046 0.000 1.082 328 R CB 1.038 31.464 30.300 0.209 0.000 1.135 328 R HN 0.101 nan 8.270 nan 0.000 0.525 329 V N -0.836 118.991 119.914 -0.144 0.000 3.161 329 V HA 0.032 4.153 4.120 0.001 0.000 0.228 329 V C 1.195 177.129 176.094 -0.268 0.000 1.415 329 V CA 0.143 62.248 62.300 -0.325 0.000 1.285 329 V CB 0.437 31.752 31.823 -0.846 0.000 1.100 329 V HN 0.159 nan 8.190 nan 0.000 0.478 330 L N 0.863 121.970 121.223 -0.193 0.000 2.592 330 L HA 0.252 4.593 4.340 0.001 0.000 0.227 330 L C 1.926 178.778 176.870 -0.030 0.000 1.127 330 L CA 0.950 55.757 54.840 -0.055 0.000 0.884 330 L CB -0.441 41.645 42.059 0.045 0.000 1.065 330 L HN 0.552 nan 8.230 nan 0.000 0.457 331 K N 0.063 120.434 120.400 -0.048 0.000 3.548 331 K HA -0.259 4.062 4.320 0.001 0.000 0.310 331 K C 1.119 177.710 176.600 -0.015 0.000 1.282 331 K CA 1.639 57.909 56.287 -0.028 0.000 1.008 331 K CB -2.521 29.966 32.500 -0.021 0.000 1.265 331 K HN 0.771 nan 8.250 nan 0.000 0.430 332 G N -0.941 107.854 108.800 -0.009 0.000 2.234 332 G HA2 0.075 4.036 3.960 0.001 0.000 0.153 332 G HA3 0.075 4.036 3.960 0.001 0.000 0.153 332 G C -0.277 174.629 174.900 0.010 0.000 1.013 332 G CA 0.614 45.714 45.100 -0.001 0.000 0.712 332 G HN 1.107 nan 8.290 nan 0.000 0.491 333 D N 1.325 121.735 120.400 0.017 0.000 2.455 333 D HA 0.502 5.143 4.640 0.001 0.000 0.234 333 D C 1.449 177.772 176.300 0.038 0.000 1.224 333 D CA 0.872 54.888 54.000 0.026 0.000 0.999 333 D CB 0.530 41.348 40.800 0.030 0.000 1.072 333 D HN 0.818 nan 8.370 nan 0.000 0.514 334 V N 2.309 122.241 119.914 0.031 0.000 3.451 334 V HA 0.344 4.465 4.120 0.001 0.000 0.332 334 V C 1.289 177.404 176.094 0.035 0.000 1.198 334 V CA 1.540 63.860 62.300 0.034 0.000 1.317 334 V CB -0.827 31.010 31.823 0.023 0.000 1.117 334 V HN 0.563 nan 8.190 nan 0.000 0.421 335 E N -0.670 119.554 120.200 0.041 0.000 2.715 335 E HA 0.501 4.852 4.350 0.001 0.000 0.224 335 E C 1.383 178.013 176.600 0.050 0.000 0.962 335 E CA 0.883 57.306 56.400 0.039 0.000 1.145 335 E CB 0.129 29.847 29.700 0.031 0.000 1.083 335 E HN 0.875 nan 8.360 nan 0.000 0.506 336 K N -0.327 120.113 120.400 0.068 0.000 2.491 336 K HA 0.549 4.869 4.320 0.001 0.000 0.211 336 K C 1.741 178.406 176.600 0.109 0.000 1.210 336 K CA 0.536 56.876 56.287 0.088 0.000 1.003 336 K CB -0.282 32.281 32.500 0.105 0.000 1.009 336 K HN 0.231 nan 8.250 nan 0.000 0.577 337 L N 1.242 122.526 121.223 0.101 0.000 2.189 337 L HA -0.034 4.307 4.340 0.001 0.000 0.214 337 L C 2.533 179.452 176.870 0.081 0.000 1.097 337 L CA 2.607 57.511 54.840 0.108 0.000 0.764 337 L CB -0.555 41.555 42.059 0.085 0.000 0.900 337 L HN 0.485 nan 8.230 nan 0.000 0.436 338 S N -1.226 114.508 115.700 0.057 0.000 2.561 338 S HA 0.068 4.538 4.470 0.001 0.000 0.225 338 S C 1.942 176.557 174.600 0.026 0.000 0.977 338 S CA 1.092 59.310 58.200 0.030 0.000 0.926 338 S CB -0.570 62.645 63.200 0.024 0.000 0.769 338 S HN 0.467 nan 8.310 nan 0.000 0.533 339 K N 0.187 120.620 120.400 0.056 0.000 2.353 339 K HA 0.460 4.780 4.320 0.001 0.000 0.195 339 K C 0.196 176.840 176.600 0.072 0.000 1.031 339 K CA -0.249 56.074 56.287 0.060 0.000 1.079 339 K CB -0.439 32.110 32.500 0.083 0.000 0.857 339 K HN 0.449 nan 8.250 nan 0.000 0.535 340 F N 3.136 122.988 119.950 -0.163 0.000 2.404 340 F HA 0.487 5.015 4.527 0.001 0.000 0.359 340 F C 0.266 175.924 175.800 -0.236 0.000 1.134 340 F CA -1.565 56.228 58.000 -0.345 0.000 1.160 340 F CB 0.143 38.659 39.000 -0.808 0.000 1.186 340 F HN 0.114 nan 8.300 nan 0.000 0.526 341 K N 7.887 128.010 120.400 -0.461 0.000 2.253 341 K HA 0.653 4.974 4.320 0.001 0.000 0.277 341 K C -0.825 175.414 176.600 -0.603 0.000 1.053 341 K CA -0.373 55.653 56.287 -0.436 0.000 0.892 341 K CB 0.048 32.454 32.500 -0.156 0.000 1.102 341 K HN 0.747 nan 8.250 nan 0.000 0.469 342 I N 0.648 120.860 120.570 -0.596 0.000 2.648 342 I HA 0.813 4.984 4.170 0.001 0.000 0.304 342 I C 0.734 176.747 176.117 -0.173 0.000 1.009 342 I CA -1.370 59.692 61.300 -0.397 0.000 1.114 342 I CB 2.272 40.031 38.000 -0.401 0.000 1.293 342 I HN 0.702 nan 8.210 nan 0.000 0.449 343 R N 5.533 125.988 120.500 -0.075 0.000 2.984 343 R HA 0.543 4.884 4.340 0.001 0.000 0.252 343 R C -1.264 175.017 176.300 -0.032 0.000 1.842 343 R CA -0.409 55.646 56.100 -0.075 0.000 1.389 343 R CB -0.123 30.097 30.300 -0.134 0.000 1.454 343 R HN 0.660 nan 8.270 nan 0.000 0.578 344 I N 1.958 122.532 120.570 0.008 0.000 2.308 344 I HA 0.263 4.434 4.170 0.001 0.000 0.293 344 I C 0.380 176.512 176.117 0.026 0.000 1.078 344 I CA -0.677 60.649 61.300 0.043 0.000 1.292 344 I CB 1.531 39.581 38.000 0.082 0.000 1.423 344 I HN 0.653 nan 8.210 nan 0.000 0.493 345 E N 5.366 125.575 120.200 0.014 0.000 2.231 345 E HA 0.189 4.540 4.350 0.001 0.000 0.277 345 E C -1.010 175.608 176.600 0.030 0.000 0.999 345 E CA -0.530 55.876 56.400 0.010 0.000 0.827 345 E CB 1.282 30.975 29.700 -0.011 0.000 1.101 345 E HN 0.437 nan 8.360 nan 0.000 0.393 346 D N 4.946 125.364 120.400 0.030 0.000 2.473 346 D HA 0.317 4.958 4.640 0.001 0.000 0.226 346 D C -2.394 173.922 176.300 0.026 0.000 1.089 346 D CA -2.441 51.581 54.000 0.037 0.000 0.883 346 D CB 0.930 41.756 40.800 0.043 0.000 1.029 346 D HN 0.248 nan 8.370 nan 0.000 0.517 347 P HA -0.037 nan 4.420 nan 0.000 0.247 347 P C -1.902 175.410 177.300 0.020 0.000 1.141 347 P CA -0.667 62.447 63.100 0.024 0.000 0.858 347 P CB 0.479 32.196 31.700 0.028 0.000 0.804 348 P HA -0.118 nan 4.420 nan 0.000 0.217 348 P C 0.552 177.861 177.300 0.015 0.000 1.151 348 P CA 1.323 64.431 63.100 0.013 0.000 0.828 348 P CB 0.158 31.863 31.700 0.009 0.000 0.788 349 R N 1.517 122.028 120.500 0.018 0.000 2.248 349 R HA 0.375 4.716 4.340 0.001 0.000 0.337 349 R C 1.028 177.344 176.300 0.026 0.000 1.106 349 R CA -0.277 55.837 56.100 0.022 0.000 0.959 349 R CB -1.108 29.206 30.300 0.023 0.000 1.075 349 R HN 0.299 nan 8.270 nan 0.000 0.480 350 R N 1.302 121.818 120.500 0.027 0.000 2.540 350 R HA 0.054 4.395 4.340 0.001 0.000 0.273 350 R C 1.899 178.217 176.300 0.030 0.000 0.937 350 R CA 0.873 56.990 56.100 0.029 0.000 1.127 350 R CB 0.060 30.375 30.300 0.024 0.000 1.745 350 R HN 0.508 nan 8.270 nan 0.000 0.485 351 K N 0.222 120.639 120.400 0.027 0.000 2.103 351 K HA -0.140 4.181 4.320 0.001 0.000 0.207 351 K C 1.221 177.841 176.600 0.033 0.000 1.048 351 K CA 2.176 58.477 56.287 0.023 0.000 0.930 351 K CB -1.321 31.188 32.500 0.015 0.000 0.716 351 K HN 0.652 nan 8.250 nan 0.000 0.444 352 H N -1.100 118.003 119.070 0.054 0.000 2.624 352 H HA 0.680 5.237 4.556 0.001 0.000 0.233 352 H C 1.477 176.884 175.328 0.132 0.000 1.376 352 H CA 0.186 56.285 56.048 0.085 0.000 1.137 352 H CB -0.323 29.485 29.762 0.076 0.000 1.867 352 H HN 0.318 nan 8.280 nan 0.000 0.547 353 M N -0.184 119.469 119.600 0.089 0.000 2.067 353 M HA -0.145 4.336 4.480 0.001 0.000 0.260 353 M C 2.380 178.726 176.300 0.078 0.000 1.069 353 M CA 1.748 57.093 55.300 0.074 0.000 1.117 353 M CB -0.145 32.483 32.600 0.048 0.000 1.334 353 M HN 0.486 nan 8.290 nan 0.000 0.407 354 V N 0.643 120.604 119.914 0.079 0.000 2.277 354 V HA -0.340 3.781 4.120 0.001 0.000 0.255 354 V C 2.121 178.271 176.094 0.095 0.000 1.074 354 V CA 2.535 64.878 62.300 0.073 0.000 1.058 354 V CB -0.990 30.879 31.823 0.076 0.000 0.656 354 V HN 0.411 nan 8.190 nan 0.000 0.449 355 F N 0.930 120.882 119.950 0.002 0.000 2.022 355 F HA -0.116 4.412 4.527 0.002 0.000 0.293 355 F C 2.349 178.151 175.800 0.003 0.000 1.142 355 F CA 2.004 60.005 58.000 0.002 0.000 1.177 355 F CB -0.814 38.188 39.000 0.002 0.000 0.982 355 F HN 0.105 nan 8.300 nan 0.000 0.473 356 L N 0.880 122.078 121.223 -0.042 0.000 2.211 356 L HA -0.021 4.320 4.340 0.001 0.000 0.216 356 L C 1.801 178.563 176.870 -0.180 0.000 1.092 356 L CA 2.007 56.763 54.840 -0.139 0.000 0.767 356 L CB -2.566 39.513 42.059 0.034 0.000 0.894 356 L HN 0.450 nan 8.230 nan 0.000 0.437 357 G N 0.000 108.728 108.800 -0.120 0.000 5.446 357 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 357 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 357 G CA 0.000 45.045 45.100 -0.092 0.000 0.502 357 G HN 0.000 nan 8.290 nan 0.000 0.925