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 1ojl_1_E DATA FIRST_RESID 140 DATA SEQUENCE HMIGSSPAMQ HLLNEIAMVA PSDATVLIHG DSGTGKELVA RALHACSARS DATA SEQUENCE DRPLVTLNCA ALNESLLESE LFGHEKGAFT XXXKRREGRF VEADGGTLFL DATA SEQUENCE DEIGDISPLM QVRLLRAIQE REVQRVGSNQ TISVDVRLIA ATHRDLAEEV DATA SEQUENCE SAGRFRQDLY YRLNVVAIEM PSLRQRREDI PLLADHFLRR FAERNRKVVK DATA SEQUENCE GFTPQAMDLL IHYDWPGNIR ELENAIERAV VLLTGEYISE RELPLAIXXX DATA SEQUENCE XXXXXXXXXX XPLVDVEKEV ILAALEKTGG NKTEAARQLG ITRKTLLAKL DATA SEQUENCE SR 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 140 H HA 0.000 nan 4.556 nan 0.000 0.296 140 H C 0.000 175.295 175.328 -0.055 0.000 0.993 140 H CA 0.000 56.023 56.048 -0.041 0.000 1.023 140 H CB 0.000 29.738 29.762 -0.040 0.000 1.292 141 M N -1.354 118.211 119.600 -0.058 0.000 3.637 141 M HA 0.558 5.038 4.480 0.000 0.000 0.416 141 M C 0.142 176.396 176.300 -0.078 0.000 1.833 141 M CA -0.273 54.982 55.300 -0.075 0.000 0.775 141 M CB 1.364 33.925 32.600 -0.065 0.000 2.841 141 M HN 0.084 nan 8.290 nan 0.000 0.449 142 I N -0.730 119.791 120.570 -0.082 0.000 4.338 142 I HA 0.263 4.433 4.170 0.000 0.000 0.315 142 I C 1.018 177.103 176.117 -0.053 0.000 1.262 142 I CA 0.238 61.490 61.300 -0.080 0.000 1.298 142 I CB 1.007 38.933 38.000 -0.122 0.000 1.257 142 I HN 0.726 nan 8.210 nan 0.000 0.444 143 G N 0.117 108.891 108.800 -0.043 0.000 2.782 143 G HA2 0.411 4.371 3.960 0.000 0.000 0.201 143 G HA3 0.411 4.371 3.960 0.000 0.000 0.201 143 G C 0.043 174.929 174.900 -0.022 0.000 1.374 143 G CA 0.472 45.554 45.100 -0.030 0.000 1.039 143 G HN 0.220 nan 8.290 nan 0.000 0.576 144 S N -1.402 114.289 115.700 -0.015 0.000 2.703 144 S HA 0.172 4.642 4.470 0.000 0.000 0.188 144 S C 0.422 175.020 174.600 -0.004 0.000 0.797 144 S CA 0.447 58.642 58.200 -0.008 0.000 0.888 144 S CB -0.774 62.421 63.200 -0.007 0.000 1.605 144 S HN 0.900 nan 8.310 nan 0.000 0.553 145 S N 2.742 118.438 115.700 -0.007 0.000 2.612 145 S HA 0.251 4.721 4.470 0.000 0.000 0.236 145 S C -1.547 173.053 174.600 0.001 0.000 1.395 145 S CA 0.185 58.382 58.200 -0.006 0.000 1.010 145 S CB -1.196 61.997 63.200 -0.012 0.000 0.829 145 S HN 0.384 nan 8.310 nan 0.000 0.491 146 P HA 0.233 nan 4.420 nan 0.000 0.216 146 P C 1.562 178.879 177.300 0.029 0.000 1.154 146 P CA 1.303 64.408 63.100 0.009 0.000 0.857 146 P CB -0.348 31.350 31.700 -0.003 0.000 0.787 147 A N 0.058 122.891 122.820 0.021 0.000 1.845 147 A HA -0.194 4.126 4.320 0.000 0.000 0.215 147 A C 2.231 179.845 177.584 0.049 0.000 1.195 147 A CA 2.283 54.346 52.037 0.042 0.000 0.616 147 A CB -1.723 17.286 19.000 0.014 0.000 0.832 147 A HN 0.109 nan 8.150 nan 0.000 0.443 148 M N -0.146 119.464 119.600 0.017 0.000 2.629 148 M HA -0.117 4.363 4.480 0.000 0.000 0.257 148 M C 1.864 178.170 176.300 0.011 0.000 1.071 148 M CA 1.602 56.904 55.300 0.004 0.000 1.077 148 M CB -0.516 32.078 32.600 -0.010 0.000 1.423 148 M HN 0.652 nan 8.290 nan 0.000 0.508 149 Q N -1.176 118.645 119.800 0.034 0.000 2.013 149 Q HA -0.187 4.153 4.340 0.000 0.000 0.195 149 Q C 2.169 178.213 176.000 0.073 0.000 0.974 149 Q CA 1.282 57.108 55.803 0.039 0.000 0.826 149 Q CB -0.544 28.216 28.738 0.037 0.000 0.895 149 Q HN 0.723 nan 8.270 nan 0.000 0.448 150 H N 0.739 119.802 119.070 -0.011 0.000 2.330 150 H HA -0.224 4.332 4.556 0.000 0.000 0.290 150 H C 2.156 177.480 175.328 -0.008 0.000 1.111 150 H CA 1.633 57.676 56.048 -0.008 0.000 1.226 150 H CB -0.086 29.672 29.762 -0.007 0.000 1.355 150 H HN 0.358 nan 8.280 nan 0.000 0.485 151 L N 1.044 122.218 121.223 -0.081 0.000 2.081 151 L HA -0.211 4.129 4.340 0.000 0.000 0.212 151 L C 2.354 179.158 176.870 -0.111 0.000 1.080 151 L CA 1.571 56.322 54.840 -0.148 0.000 0.754 151 L CB -0.580 41.436 42.059 -0.073 0.000 0.893 151 L HN 0.368 nan 8.230 nan 0.000 0.433 152 L N -0.391 120.797 121.223 -0.057 0.000 2.072 152 L HA -0.177 4.163 4.340 0.000 0.000 0.205 152 L C 2.510 179.354 176.870 -0.042 0.000 1.079 152 L CA 1.150 55.964 54.840 -0.043 0.000 0.752 152 L CB -1.090 40.955 42.059 -0.024 0.000 0.906 152 L HN 0.334 nan 8.230 nan 0.000 0.436 153 N N 0.906 119.588 118.700 -0.029 0.000 2.021 153 N HA -0.258 4.482 4.740 0.000 0.000 0.198 153 N C 1.742 177.226 175.510 -0.043 0.000 1.041 153 N CA 2.251 55.294 53.050 -0.011 0.000 0.862 153 N CB 0.008 38.525 38.487 0.049 0.000 1.048 153 N HN 0.474 nan 8.380 nan 0.000 0.427 154 E N 0.757 120.890 120.200 -0.112 0.000 2.023 154 E HA -0.153 4.197 4.350 0.000 0.000 0.196 154 E C 2.297 178.854 176.600 -0.071 0.000 1.003 154 E CA 1.316 57.649 56.400 -0.110 0.000 0.809 154 E CB -0.234 29.351 29.700 -0.190 0.000 0.755 154 E HN 0.423 nan 8.360 nan 0.000 0.449 155 I N 1.554 122.078 120.570 -0.075 0.000 2.147 155 I HA -0.387 3.783 4.170 0.000 0.000 0.245 155 I C 2.605 178.698 176.117 -0.039 0.000 1.059 155 I CA 1.423 62.692 61.300 -0.053 0.000 1.320 155 I CB -0.855 37.114 38.000 -0.052 0.000 1.021 155 I HN 0.143 nan 8.210 nan 0.000 0.415 156 A N 0.761 123.560 122.820 -0.034 0.000 1.829 156 A HA -0.305 4.015 4.320 0.000 0.000 0.216 156 A C 2.324 179.895 177.584 -0.021 0.000 1.207 156 A CA 2.266 54.289 52.037 -0.024 0.000 0.622 156 A CB -0.893 18.096 19.000 -0.018 0.000 0.846 156 A HN 0.390 nan 8.150 nan 0.000 0.447 157 M N -0.189 119.400 119.600 -0.018 0.000 2.124 157 M HA -0.192 4.288 4.480 0.000 0.000 0.253 157 M C 1.856 178.147 176.300 -0.014 0.000 1.077 157 M CA 2.395 57.688 55.300 -0.011 0.000 1.085 157 M CB -0.830 31.767 32.600 -0.005 0.000 1.320 157 M HN 0.195 nan 8.290 nan 0.000 0.404 158 V N -0.151 119.751 119.914 -0.020 0.000 2.239 158 V HA -0.156 3.964 4.120 0.000 0.000 0.236 158 V C 2.348 178.432 176.094 -0.018 0.000 1.040 158 V CA 1.881 64.170 62.300 -0.017 0.000 0.996 158 V CB -1.859 29.952 31.823 -0.020 0.000 0.640 158 V HN 0.692 nan 8.190 nan 0.000 0.456 159 A N 0.307 123.113 122.820 -0.022 0.000 1.751 159 A HA -0.289 4.032 4.320 0.000 0.000 0.294 159 A C -0.731 176.837 177.584 -0.026 0.000 3.164 159 A CA 2.359 54.380 52.037 -0.026 0.000 0.852 159 A CB -3.021 15.959 19.000 -0.034 0.000 0.808 159 A HN 0.552 nan 8.150 nan 0.000 0.555 160 P HA -0.084 nan 4.420 nan 0.000 0.258 160 P C 1.080 178.368 177.300 -0.019 0.000 1.128 160 P CA 1.269 64.355 63.100 -0.022 0.000 0.760 160 P CB 0.200 31.891 31.700 -0.015 0.000 0.715 161 S N 4.050 119.735 115.700 -0.024 0.000 2.433 161 S HA -0.357 4.113 4.470 0.000 0.000 0.276 161 S C 1.671 176.269 174.600 -0.003 0.000 1.122 161 S CA 2.453 60.641 58.200 -0.020 0.000 1.277 161 S CB -1.053 62.135 63.200 -0.021 0.000 1.198 161 S HN 0.626 nan 8.310 nan 0.000 0.440 162 D N 1.074 121.475 120.400 0.003 0.000 2.378 162 D HA 0.171 4.812 4.640 0.000 0.000 0.222 162 D C 0.357 176.669 176.300 0.019 0.000 0.980 162 D CA 0.887 54.896 54.000 0.014 0.000 0.907 162 D CB -0.316 40.492 40.800 0.013 0.000 0.899 162 D HN 0.586 nan 8.370 nan 0.000 0.527 163 A N 0.041 122.870 122.820 0.014 0.000 2.309 163 A HA 0.461 4.781 4.320 0.000 0.000 0.290 163 A C 0.414 178.014 177.584 0.026 0.000 1.206 163 A CA -0.536 51.512 52.037 0.017 0.000 0.850 163 A CB 0.443 19.448 19.000 0.010 0.000 1.118 163 A HN 0.182 nan 8.150 nan 0.000 0.523 164 T N 1.573 116.148 114.554 0.035 0.000 2.926 164 T HA 0.404 4.754 4.350 0.000 0.000 0.307 164 T C -0.009 174.713 174.700 0.036 0.000 1.059 164 T CA 0.105 62.233 62.100 0.047 0.000 1.122 164 T CB 0.694 69.596 68.868 0.056 0.000 0.972 164 T HN 0.484 nan 8.240 nan 0.000 0.545 165 V N 3.074 123.016 119.914 0.047 0.000 2.760 165 V HA 0.548 4.668 4.120 0.000 0.000 0.309 165 V C -1.022 175.107 176.094 0.059 0.000 1.077 165 V CA -0.902 61.421 62.300 0.040 0.000 0.910 165 V CB 2.146 33.990 31.823 0.034 0.000 1.008 165 V HN 0.712 nan 8.190 nan 0.000 0.424 166 L N 6.273 127.523 121.223 0.045 0.000 2.349 166 L HA 0.672 5.012 4.340 0.000 0.000 0.278 166 L C -0.774 176.142 176.870 0.077 0.000 0.996 166 L CA 0.074 54.949 54.840 0.058 0.000 0.825 166 L CB 1.414 43.484 42.059 0.017 0.000 1.243 166 L HN 0.534 nan 8.230 nan 0.000 0.412 167 I N 4.642 125.278 120.570 0.110 0.000 2.321 167 I HA 0.280 4.450 4.170 0.000 0.000 0.291 167 I C -0.715 175.488 176.117 0.143 0.000 0.998 167 I CA -0.729 60.639 61.300 0.114 0.000 1.227 167 I CB 1.173 39.242 38.000 0.114 0.000 1.368 167 I HN 0.669 nan 8.210 nan 0.000 0.466 168 H N 4.759 123.848 119.070 0.031 0.000 2.499 168 H HA 0.817 5.374 4.556 0.000 0.000 0.340 168 H C -0.270 175.081 175.328 0.037 0.000 1.148 168 H CA -0.178 55.887 56.048 0.029 0.000 1.215 168 H CB 1.857 31.631 29.762 0.020 0.000 1.529 168 H HN 0.814 nan 8.280 nan 0.000 0.510 169 G N 3.559 111.919 108.800 -0.733 0.000 2.343 169 G HA2 0.086 4.046 3.960 0.000 0.000 0.298 169 G HA3 0.086 4.046 3.960 0.000 0.000 0.298 169 G C -1.434 173.329 174.900 -0.229 0.000 1.644 169 G CA -0.848 43.980 45.100 -0.454 0.000 0.958 169 G HN 0.678 nan 8.290 nan 0.000 0.702 170 D N 0.397 120.703 120.400 -0.157 0.000 2.370 170 D HA 0.319 4.959 4.640 0.000 0.000 0.235 170 D C 1.409 177.678 176.300 -0.051 0.000 1.228 170 D CA 0.992 54.951 54.000 -0.068 0.000 0.884 170 D CB 0.886 41.656 40.800 -0.050 0.000 1.201 170 D HN 0.743 nan 8.370 nan 0.000 0.456 171 S N -1.140 114.510 115.700 -0.082 0.000 2.601 171 S HA 0.494 4.964 4.470 0.000 0.000 0.271 171 S C 0.904 175.476 174.600 -0.047 0.000 1.305 171 S CA 0.082 58.235 58.200 -0.079 0.000 1.022 171 S CB 1.473 64.550 63.200 -0.205 0.000 0.940 171 S HN 0.882 nan 8.310 nan 0.000 0.525 172 G N 0.674 109.466 108.800 -0.013 0.000 2.155 172 G HA2 -0.136 3.824 3.960 0.000 0.000 0.135 172 G HA3 -0.136 3.824 3.960 0.000 0.000 0.135 172 G C 0.343 175.259 174.900 0.026 0.000 1.023 172 G CA 0.653 45.758 45.100 0.008 0.000 0.688 172 G HN 1.609 nan 8.290 nan 0.000 0.499 173 T N -4.216 110.351 114.554 0.022 0.000 2.989 173 T HA 0.529 4.879 4.350 0.000 0.000 0.250 173 T C 1.786 176.496 174.700 0.017 0.000 0.981 173 T CA 1.778 63.889 62.100 0.019 0.000 0.980 173 T CB 0.816 69.684 68.868 -0.001 0.000 1.133 173 T HN 1.927 nan 8.240 nan 0.000 0.489 174 G N 0.864 109.674 108.800 0.018 0.000 3.288 174 G HA2 -0.043 3.917 3.960 0.000 0.000 0.219 174 G HA3 -0.043 3.917 3.960 0.000 0.000 0.219 174 G C 0.860 175.757 174.900 -0.005 0.000 0.944 174 G CA 0.270 45.370 45.100 0.001 0.000 0.854 174 G HN 0.361 nan 8.290 nan 0.000 0.632 175 K N 0.485 120.899 120.400 0.023 0.000 2.015 175 K HA -0.186 4.134 4.320 0.000 0.000 0.216 175 K C 1.948 178.544 176.600 -0.008 0.000 1.052 175 K CA 1.822 58.133 56.287 0.040 0.000 0.937 175 K CB -0.139 32.427 32.500 0.111 0.000 0.719 175 K HN 0.468 nan 8.250 nan 0.000 0.446 176 E N 1.035 121.256 120.200 0.035 0.000 2.147 176 E HA -0.214 4.136 4.350 0.000 0.000 0.199 176 E C 2.033 178.512 176.600 -0.202 0.000 1.005 176 E CA 1.170 57.528 56.400 -0.071 0.000 0.810 176 E CB -0.038 29.701 29.700 0.064 0.000 0.736 176 E HN 0.236 nan 8.360 nan 0.000 0.460 177 L N -0.234 120.921 121.223 -0.114 0.000 2.027 177 L HA -0.162 4.178 4.340 0.000 0.000 0.206 177 L C 2.520 179.309 176.870 -0.136 0.000 1.074 177 L CA 0.807 55.577 54.840 -0.116 0.000 0.745 177 L CB -0.688 41.325 42.059 -0.077 0.000 0.898 177 L HN 0.096 nan 8.230 nan 0.000 0.433 178 V N 0.743 120.588 119.914 -0.114 0.000 2.278 178 V HA -0.378 3.742 4.120 0.000 0.000 0.251 178 V C 2.851 178.853 176.094 -0.152 0.000 1.062 178 V CA 2.123 64.361 62.300 -0.104 0.000 1.038 178 V CB -1.218 30.562 31.823 -0.071 0.000 0.646 178 V HN 0.520 nan 8.190 nan 0.000 0.447 179 A N -0.100 122.553 122.820 -0.279 0.000 1.877 179 A HA -0.247 4.073 4.320 0.000 0.000 0.216 179 A C 2.314 179.719 177.584 -0.297 0.000 1.186 179 A CA 2.084 53.873 52.037 -0.413 0.000 0.620 179 A CB -0.569 17.753 19.000 -1.131 0.000 0.822 179 A HN 0.447 nan 8.150 nan 0.000 0.443 180 R N 0.016 120.336 120.500 -0.299 0.000 2.096 180 R HA -0.158 4.182 4.340 0.000 0.000 0.240 180 R C 2.264 178.520 176.300 -0.074 0.000 1.139 180 R CA 2.044 58.033 56.100 -0.185 0.000 0.952 180 R CB -0.843 29.362 30.300 -0.158 0.000 0.854 180 R HN 0.463 nan 8.270 nan 0.000 0.436 181 A N 0.253 123.026 122.820 -0.079 0.000 1.883 181 A HA -0.173 4.147 4.320 0.000 0.000 0.217 181 A C 2.257 179.829 177.584 -0.021 0.000 1.186 181 A CA 1.803 53.814 52.037 -0.043 0.000 0.624 181 A CB -0.778 18.189 19.000 -0.055 0.000 0.822 181 A HN 0.343 nan 8.150 nan 0.000 0.444 182 L N -1.327 119.875 121.223 -0.034 0.000 2.012 182 L HA -0.259 4.081 4.340 0.000 0.000 0.210 182 L C 2.777 179.648 176.870 0.002 0.000 1.073 182 L CA 1.840 56.667 54.840 -0.022 0.000 0.748 182 L CB -0.900 41.142 42.059 -0.028 0.000 0.891 182 L HN 0.635 nan 8.230 nan 0.000 0.431 183 H N 0.621 119.645 119.070 -0.078 0.000 2.265 183 H HA -0.232 4.324 4.556 0.000 0.000 0.295 183 H C 2.113 177.415 175.328 -0.044 0.000 1.084 183 H CA 2.065 58.078 56.048 -0.058 0.000 1.261 183 H CB 0.077 29.795 29.762 -0.072 0.000 1.360 183 H HN 0.328 nan 8.280 nan 0.000 0.487 184 A N 0.744 123.667 122.820 0.171 0.000 1.849 184 A HA -0.230 4.090 4.320 0.000 0.000 0.217 184 A C 2.927 180.499 177.584 -0.020 0.000 1.202 184 A CA 1.838 53.929 52.037 0.091 0.000 0.629 184 A CB -1.560 17.481 19.000 0.068 0.000 0.834 184 A HN 0.639 nan 8.150 nan 0.000 0.447 185 C N -0.720 118.567 119.300 -0.022 0.000 2.460 185 C HA 0.175 4.635 4.460 0.000 0.000 0.291 185 C C 2.719 177.680 174.990 -0.047 0.000 1.493 185 C CA 1.154 60.153 59.018 -0.033 0.000 1.748 185 C CB -1.566 26.158 27.740 -0.027 0.000 1.656 185 C HN 0.626 nan 8.230 nan 0.000 0.576 186 S N -1.879 113.777 115.700 -0.074 0.000 3.526 186 S HA 0.430 4.900 4.470 0.000 0.000 0.222 186 S C 1.447 176.004 174.600 -0.072 0.000 1.001 186 S CA 0.626 58.786 58.200 -0.066 0.000 0.831 186 S CB 0.143 63.310 63.200 -0.056 0.000 0.941 186 S HN 0.553 nan 8.310 nan 0.000 0.585 187 A N 0.492 123.250 122.820 -0.103 0.000 2.377 187 A HA 0.387 4.707 4.320 0.000 0.000 0.174 187 A C 0.482 178.006 177.584 -0.101 0.000 1.663 187 A CA -0.243 51.744 52.037 -0.082 0.000 1.219 187 A CB 0.331 19.297 19.000 -0.056 0.000 1.499 187 A HN 0.293 nan 8.150 nan 0.000 0.481 188 R N 0.963 121.360 120.500 -0.171 0.000 2.903 188 R HA 0.211 4.551 4.340 0.000 0.000 0.363 188 R C 0.841 176.972 176.300 -0.283 0.000 1.161 188 R CA 0.621 56.622 56.100 -0.165 0.000 1.109 188 R CB 0.324 30.544 30.300 -0.135 0.000 1.399 188 R HN 0.416 nan 8.270 nan 0.000 0.587 189 S N -0.516 115.059 115.700 -0.209 0.000 2.470 189 S HA -0.103 4.367 4.470 0.000 0.000 0.225 189 S C 1.080 175.685 174.600 0.008 0.000 1.006 189 S CA 0.891 58.987 58.200 -0.173 0.000 0.934 189 S CB 0.013 63.160 63.200 -0.088 0.000 0.778 189 S HN 0.387 nan 8.310 nan 0.000 0.517 190 D N 1.612 122.008 120.400 -0.007 0.000 2.149 190 D HA -0.001 4.639 4.640 0.000 0.000 0.201 190 D C 1.134 177.469 176.300 0.059 0.000 0.972 190 D CA 0.663 54.679 54.000 0.027 0.000 0.835 190 D CB -0.208 40.597 40.800 0.007 0.000 0.966 190 D HN 0.402 nan 8.370 nan 0.000 0.476 191 R N 0.804 121.341 120.500 0.062 0.000 2.531 191 R HA 0.404 4.744 4.340 0.000 0.000 0.260 191 R C -2.138 174.257 176.300 0.158 0.000 1.144 191 R CA -1.665 54.487 56.100 0.086 0.000 1.171 191 R CB -0.329 30.005 30.300 0.057 0.000 1.199 191 R HN 0.101 nan 8.270 nan 0.000 0.594 192 P HA 0.035 nan 4.420 nan 0.000 0.274 192 P C -1.095 176.263 177.300 0.097 0.000 1.231 192 P CA -0.221 62.923 63.100 0.074 0.000 0.790 192 P CB 0.656 32.383 31.700 0.045 0.000 0.951 193 L N 3.692 124.897 121.223 -0.030 0.000 2.356 193 L HA 0.269 4.609 4.340 0.000 0.000 0.264 193 L C -0.762 176.081 176.870 -0.045 0.000 1.029 193 L CA -0.765 54.012 54.840 -0.105 0.000 0.897 193 L CB 0.626 42.367 42.059 -0.531 0.000 1.256 193 L HN 0.010 nan 8.230 nan 0.000 0.444 194 V N 3.294 123.209 119.914 0.002 0.000 2.686 194 V HA 0.578 4.698 4.120 0.000 0.000 0.295 194 V C 0.571 176.675 176.094 0.017 0.000 1.055 194 V CA 0.120 62.415 62.300 -0.007 0.000 1.050 194 V CB 1.192 32.994 31.823 -0.035 0.000 0.984 194 V HN 0.857 nan 8.190 nan 0.000 0.482 195 T N 5.589 120.152 114.554 0.015 0.000 3.798 195 T HA 0.487 4.837 4.350 0.000 0.000 0.339 195 T C -1.203 173.482 174.700 -0.024 0.000 0.967 195 T CA -0.600 61.533 62.100 0.055 0.000 1.046 195 T CB 0.605 69.614 68.868 0.234 0.000 1.092 195 T HN 0.810 nan 8.240 nan 0.000 0.465 196 L N 2.839 123.994 121.223 -0.114 0.000 2.303 196 L HA 0.888 5.228 4.340 0.000 0.000 0.266 196 L C -0.812 175.955 176.870 -0.171 0.000 1.011 196 L CA -0.955 53.818 54.840 -0.111 0.000 0.818 196 L CB 2.134 44.127 42.059 -0.110 0.000 1.326 196 L HN 0.563 nan 8.230 nan 0.000 0.435 197 N N 1.058 119.686 118.700 -0.120 0.000 2.479 197 N HA 0.267 5.007 4.740 0.000 0.000 0.261 197 N C 0.087 175.545 175.510 -0.087 0.000 0.979 197 N CA -0.659 52.317 53.050 -0.124 0.000 0.930 197 N CB 1.526 39.972 38.487 -0.067 0.000 1.172 197 N HN 0.907 nan 8.380 nan 0.000 0.499 198 C N 2.546 121.789 119.300 -0.094 0.000 2.491 198 C HA 0.140 4.600 4.460 0.000 0.000 0.277 198 C C 2.510 177.481 174.990 -0.031 0.000 1.455 198 C CA 0.237 59.218 59.018 -0.061 0.000 1.758 198 C CB -1.868 25.839 27.740 -0.056 0.000 1.745 198 C HN 0.832 nan 8.230 nan 0.000 0.558 199 A N 1.748 124.555 122.820 -0.021 0.000 1.771 199 A HA -0.315 4.005 4.320 0.000 0.000 0.290 199 A C 2.030 179.620 177.584 0.010 0.000 3.024 199 A CA 3.461 55.502 52.037 0.008 0.000 0.911 199 A CB -1.330 17.679 19.000 0.015 0.000 0.802 199 A HN 1.175 nan 8.150 nan 0.000 0.514 200 A N -2.400 120.422 122.820 0.002 0.000 2.585 200 A HA 0.575 4.895 4.320 0.000 0.000 0.266 200 A C 0.343 177.925 177.584 -0.003 0.000 1.178 200 A CA -0.222 51.817 52.037 0.005 0.000 0.966 200 A CB 0.037 19.042 19.000 0.009 0.000 1.170 200 A HN 0.452 nan 8.150 nan 0.000 0.558 201 L N 2.503 123.719 121.223 -0.012 0.000 2.559 201 L HA 0.079 4.420 4.340 0.000 0.000 0.274 201 L C 0.207 177.068 176.870 -0.016 0.000 1.205 201 L CA -0.338 54.491 54.840 -0.019 0.000 0.907 201 L CB -0.400 41.641 42.059 -0.031 0.000 1.153 201 L HN 0.529 nan 8.230 nan 0.000 0.490 202 N N 1.403 120.094 118.700 -0.014 0.000 2.356 202 N HA -0.123 4.617 4.740 0.000 0.000 0.252 202 N C 0.897 176.400 175.510 -0.011 0.000 1.241 202 N CA 0.087 53.132 53.050 -0.010 0.000 0.861 202 N CB 0.294 38.775 38.487 -0.010 0.000 1.075 202 N HN 0.769 nan 8.380 nan 0.000 0.461 203 E N 1.211 121.410 120.200 -0.003 0.000 2.315 203 E HA -0.461 3.889 4.350 0.000 0.000 0.215 203 E C 1.231 177.831 176.600 -0.000 0.000 1.069 203 E CA 2.010 58.412 56.400 0.003 0.000 0.859 203 E CB -0.115 29.591 29.700 0.011 0.000 0.743 203 E HN 0.772 nan 8.360 nan 0.000 0.469 204 S N -0.036 115.659 115.700 -0.008 0.000 2.325 204 S HA -0.087 4.383 4.470 0.000 0.000 0.214 204 S C 2.150 176.727 174.600 -0.038 0.000 1.031 204 S CA 0.877 59.068 58.200 -0.016 0.000 0.972 204 S CB -0.628 62.560 63.200 -0.018 0.000 0.908 204 S HN 0.404 nan 8.310 nan 0.000 0.453 205 L N 0.603 121.800 121.223 -0.044 0.000 2.051 205 L HA -0.140 4.200 4.340 0.000 0.000 0.214 205 L C 2.756 179.584 176.870 -0.071 0.000 1.076 205 L CA 1.513 56.317 54.840 -0.061 0.000 0.758 205 L CB -0.646 41.386 42.059 -0.046 0.000 0.890 205 L HN 0.382 nan 8.230 nan 0.000 0.433 206 L N 0.017 121.203 121.223 -0.062 0.000 2.046 206 L HA -0.233 4.107 4.340 0.000 0.000 0.208 206 L C 2.440 179.228 176.870 -0.136 0.000 1.077 206 L CA 1.761 56.547 54.840 -0.090 0.000 0.747 206 L CB -0.482 41.536 42.059 -0.068 0.000 0.896 206 L HN 0.244 nan 8.230 nan 0.000 0.432 207 E N -1.126 119.031 120.200 -0.071 0.000 2.048 207 E HA -0.290 4.060 4.350 0.000 0.000 0.202 207 E C 2.167 178.742 176.600 -0.042 0.000 1.021 207 E CA 1.769 58.163 56.400 -0.009 0.000 0.825 207 E CB -0.303 29.448 29.700 0.085 0.000 0.756 207 E HN 0.571 nan 8.360 nan 0.000 0.454 208 S N 0.199 115.870 115.700 -0.049 0.000 2.462 208 S HA -0.286 4.184 4.470 0.000 0.000 0.219 208 S C 1.845 176.423 174.600 -0.036 0.000 1.048 208 S CA 1.853 60.017 58.200 -0.060 0.000 1.119 208 S CB -0.626 62.431 63.200 -0.238 0.000 1.100 208 S HN 0.384 nan 8.310 nan 0.000 0.411 209 E N 0.411 120.570 120.200 -0.068 0.000 2.315 209 E HA -0.220 4.131 4.350 0.000 0.000 0.215 209 E C 1.854 178.411 176.600 -0.072 0.000 1.069 209 E CA 1.843 58.214 56.400 -0.049 0.000 0.859 209 E CB -0.463 29.196 29.700 -0.067 0.000 0.743 209 E HN 0.591 nan 8.360 nan 0.000 0.469 210 L N -1.514 119.586 121.223 -0.205 0.000 2.145 210 L HA 0.066 4.406 4.340 0.000 0.000 0.201 210 L C 1.150 177.923 176.870 -0.161 0.000 1.075 210 L CA 0.333 54.980 54.840 -0.322 0.000 0.773 210 L CB -0.046 41.538 42.059 -0.792 0.000 0.936 210 L HN 0.092 nan 8.230 nan 0.000 0.451 211 F N -1.122 118.928 119.950 0.167 0.000 2.589 211 F HA 0.484 5.011 4.527 0.000 0.000 0.207 211 F C 0.958 176.841 175.800 0.137 0.000 1.028 211 F CA -0.510 57.565 58.000 0.125 0.000 1.009 211 F CB -0.250 38.771 39.000 0.034 0.000 2.173 211 F HN -0.199 nan 8.300 nan 0.000 0.637 212 G N -1.602 107.394 108.800 0.326 0.000 2.672 212 G HA2 0.539 4.499 3.960 0.000 0.000 0.292 212 G HA3 0.539 4.499 3.960 0.000 0.000 0.292 212 G C -2.279 172.772 174.900 0.251 0.000 1.375 212 G CA -0.505 44.740 45.100 0.242 0.000 0.890 212 G HN 0.723 nan 8.290 nan 0.000 0.476 213 H N -1.339 117.775 119.070 0.074 0.000 2.934 213 H HA 0.675 5.231 4.556 0.000 0.000 0.340 213 H C 0.661 176.013 175.328 0.040 0.000 1.008 213 H CA 0.290 56.373 56.048 0.058 0.000 1.317 213 H CB 0.779 30.575 29.762 0.057 0.000 1.670 213 H HN 0.736 nan 8.280 nan 0.000 0.516 214 E N 3.385 123.603 120.200 0.030 0.000 2.094 214 E HA -0.303 4.047 4.350 0.000 0.000 0.232 214 E C 1.730 178.295 176.600 -0.059 0.000 1.055 214 E CA 4.048 60.436 56.400 -0.020 0.000 0.923 214 E CB -0.787 28.925 29.700 0.020 0.000 0.815 214 E HN 0.992 nan 8.360 nan 0.000 0.502 215 K N -2.105 118.282 120.400 -0.022 0.000 2.614 215 K HA 0.518 4.838 4.320 0.000 0.000 0.183 215 K C 0.933 177.544 176.600 0.018 0.000 1.792 215 K CA 1.040 57.316 56.287 -0.019 0.000 1.211 215 K CB 0.700 33.196 32.500 -0.007 0.000 1.735 215 K HN 1.429 nan 8.250 nan 0.000 0.587 216 G N -0.423 108.409 108.800 0.054 0.000 2.608 216 G HA2 0.678 4.638 3.960 0.000 0.000 0.285 216 G HA3 0.678 4.638 3.960 0.000 0.000 0.285 216 G C -0.475 174.487 174.900 0.102 0.000 1.407 216 G CA 0.455 45.600 45.100 0.076 0.000 1.276 216 G HN 1.354 nan 8.290 nan 0.000 0.587 217 A N 0.480 123.380 122.820 0.133 0.000 3.189 217 A HA 0.781 5.101 4.320 0.000 0.000 0.213 217 A C -0.111 177.498 177.584 0.040 0.000 1.205 217 A CA 0.584 52.679 52.037 0.097 0.000 1.238 217 A CB -0.887 18.192 19.000 0.131 0.000 1.268 217 A HN 2.459 nan 8.150 nan 0.000 0.785 218 F N -1.336 118.636 119.950 0.036 0.000 3.975 218 F HA 0.861 5.388 4.527 0.000 0.000 0.316 218 F C 0.434 176.244 175.800 0.017 0.000 1.145 218 F CA 0.487 58.489 58.000 0.005 0.000 0.926 218 F CB -0.464 38.525 39.000 -0.018 0.000 2.114 218 F HN 1.243 nan 8.300 nan 0.000 0.356 224 R N 0.023 120.448 120.500 -0.125 0.000 2.912 224 R HA 0.693 5.033 4.340 0.000 0.000 0.278 224 R C -0.108 176.060 176.300 -0.219 0.000 1.533 224 R CA 0.486 56.417 56.100 -0.281 0.000 1.061 224 R CB -0.206 29.984 30.300 -0.184 0.000 1.313 224 R HN 1.822 nan 8.270 nan 0.000 0.443 225 R N 1.476 121.820 120.500 -0.260 0.000 2.272 225 R HA 0.269 4.609 4.340 0.000 0.000 0.334 225 R C 0.875 177.190 176.300 0.025 0.000 1.117 225 R CA 0.358 56.465 56.100 0.012 0.000 0.966 225 R CB -0.472 29.982 30.300 0.258 0.000 1.049 225 R HN 0.988 nan 8.270 nan 0.000 0.477 226 E N 1.299 121.511 120.200 0.020 0.000 2.164 226 E HA -0.195 4.155 4.350 0.000 0.000 0.233 226 E C 0.969 177.634 176.600 0.108 0.000 1.073 226 E CA 2.626 59.054 56.400 0.047 0.000 0.941 226 E CB -0.049 29.681 29.700 0.049 0.000 0.820 226 E HN 1.110 nan 8.360 nan 0.000 0.486 227 G N -2.614 106.259 108.800 0.121 0.000 2.359 227 G HA2 -0.026 3.934 3.960 0.000 0.000 0.303 227 G HA3 -0.026 3.934 3.960 0.000 0.000 0.303 227 G C -0.224 174.747 174.900 0.119 0.000 1.293 227 G CA -0.080 45.109 45.100 0.149 0.000 0.964 227 G HN 0.044 nan 8.290 nan 0.000 0.531 228 R N -1.039 119.536 120.500 0.125 0.000 2.142 228 R HA 0.316 4.656 4.340 0.000 0.000 0.204 228 R C 2.400 178.738 176.300 0.063 0.000 1.059 228 R CA 0.764 56.895 56.100 0.051 0.000 1.055 228 R CB -0.638 29.638 30.300 -0.040 0.000 0.976 228 R HN 0.452 nan 8.270 nan 0.000 0.483 229 F N 1.683 121.679 119.950 0.076 0.000 2.046 229 F HA -0.280 4.247 4.527 0.000 0.000 0.297 229 F C 2.557 178.410 175.800 0.089 0.000 1.123 229 F CA 2.072 60.137 58.000 0.108 0.000 1.199 229 F CB -0.885 38.227 39.000 0.186 0.000 0.972 229 F HN -0.193 nan 8.300 nan 0.000 0.474 230 V N -1.219 118.870 119.914 0.291 0.000 2.252 230 V HA -0.339 3.781 4.120 0.000 0.000 0.249 230 V C 2.026 178.188 176.094 0.114 0.000 1.056 230 V CA 2.211 64.615 62.300 0.174 0.000 1.022 230 V CB -1.407 30.499 31.823 0.139 0.000 0.641 230 V HN 0.467 nan 8.190 nan 0.000 0.445 231 E N 1.260 121.517 120.200 0.095 0.000 2.284 231 E HA -0.224 4.126 4.350 0.000 0.000 0.200 231 E C 1.831 178.460 176.600 0.048 0.000 1.008 231 E CA 1.456 57.892 56.400 0.059 0.000 0.829 231 E CB -0.259 29.468 29.700 0.043 0.000 0.744 231 E HN 0.770 nan 8.360 nan 0.000 0.491 232 A N 0.400 123.251 122.820 0.051 0.000 2.390 232 A HA 0.042 4.362 4.320 0.000 0.000 0.232 232 A C 0.332 177.955 177.584 0.065 0.000 1.233 232 A CA -0.252 51.809 52.037 0.039 0.000 0.907 232 A CB 0.283 19.277 19.000 -0.010 0.000 0.967 232 A HN 0.159 nan 8.150 nan 0.000 0.512 233 D N 0.855 121.306 120.400 0.086 0.000 2.586 233 D HA 0.248 4.888 4.640 0.000 0.000 0.234 233 D C 1.343 177.682 176.300 0.065 0.000 1.132 233 D CA 1.957 56.011 54.000 0.090 0.000 0.860 233 D CB 0.111 40.964 40.800 0.089 0.000 1.159 233 D HN 0.671 nan 8.370 nan 0.000 0.490 234 G N 2.323 111.160 108.800 0.063 0.000 2.176 234 G HA2 -0.121 3.839 3.960 0.000 0.000 0.252 234 G HA3 -0.121 3.839 3.960 0.000 0.000 0.252 234 G C 0.571 175.496 174.900 0.042 0.000 1.024 234 G CA 0.430 45.557 45.100 0.045 0.000 0.755 234 G HN 0.871 nan 8.290 nan 0.000 0.507 235 G N -2.080 106.751 108.800 0.052 0.000 3.247 235 G HA2 0.741 4.701 3.960 0.000 0.000 0.199 235 G HA3 0.741 4.701 3.960 0.000 0.000 0.199 235 G C -0.743 174.195 174.900 0.064 0.000 1.172 235 G CA 0.452 45.588 45.100 0.060 0.000 0.844 235 G HN 0.727 nan 8.290 nan 0.000 0.619 236 T N 0.611 115.230 114.554 0.108 0.000 2.890 236 T HA 0.478 4.828 4.350 0.000 0.000 0.295 236 T C -1.269 173.485 174.700 0.090 0.000 0.993 236 T CA -0.200 61.973 62.100 0.121 0.000 0.979 236 T CB 1.296 70.307 68.868 0.238 0.000 0.967 236 T HN 0.398 nan 8.240 nan 0.000 0.441 237 L N 4.558 125.794 121.223 0.022 0.000 2.325 237 L HA 0.799 5.139 4.340 0.000 0.000 0.279 237 L C -1.257 175.658 176.870 0.074 0.000 1.054 237 L CA -0.680 54.130 54.840 -0.049 0.000 0.804 237 L CB 0.836 42.717 42.059 -0.297 0.000 1.200 237 L HN 0.617 nan 8.230 nan 0.000 0.436 238 F N 5.931 125.819 119.950 -0.104 0.000 2.610 238 F HA 0.594 5.121 4.527 0.000 0.000 0.355 238 F C -1.820 173.941 175.800 -0.065 0.000 1.140 238 F CA -1.007 56.956 58.000 -0.063 0.000 1.037 238 F CB 0.826 39.801 39.000 -0.042 0.000 1.287 238 F HN 0.245 nan 8.300 nan 0.000 0.457 239 L N 5.452 126.355 121.223 -0.533 0.000 2.287 239 L HA 0.455 4.795 4.340 0.000 0.000 0.287 239 L C -0.306 176.125 176.870 -0.731 0.000 1.022 239 L CA -0.392 54.117 54.840 -0.552 0.000 0.814 239 L CB 1.039 42.953 42.059 -0.241 0.000 1.217 239 L HN 0.455 nan 8.230 nan 0.000 0.420 240 D N 2.920 122.886 120.400 -0.724 0.000 2.181 240 D HA 0.252 4.892 4.640 0.000 0.000 0.248 240 D C -0.327 175.860 176.300 -0.189 0.000 1.020 240 D CA -0.203 53.520 54.000 -0.461 0.000 0.891 240 D CB 1.092 41.680 40.800 -0.354 0.000 1.187 240 D HN 0.592 nan 8.370 nan 0.000 0.443 241 E N 2.066 122.215 120.200 -0.084 0.000 2.302 241 E HA -0.211 4.139 4.350 0.000 0.000 0.186 241 E C 0.427 176.984 176.600 -0.071 0.000 1.444 241 E CA 0.083 56.456 56.400 -0.046 0.000 0.671 241 E CB -1.025 28.691 29.700 0.026 0.000 1.122 241 E HN 0.534 nan 8.360 nan 0.000 0.366 242 I N -0.292 120.231 120.570 -0.078 0.000 3.968 242 I HA 0.038 4.208 4.170 0.000 0.000 0.328 242 I C 1.983 178.097 176.117 -0.005 0.000 1.290 242 I CA 0.560 61.848 61.300 -0.021 0.000 1.163 242 I CB 0.380 38.381 38.000 0.002 0.000 1.024 242 I HN 0.381 nan 8.210 nan 0.000 0.413 243 G N 0.014 108.745 108.800 -0.115 0.000 2.882 243 G HA2 -0.103 3.857 3.960 0.000 0.000 0.206 243 G HA3 -0.103 3.857 3.960 0.000 0.000 0.206 243 G C 0.517 175.393 174.900 -0.040 0.000 1.155 243 G CA 0.366 45.364 45.100 -0.170 0.000 0.800 243 G HN 0.317 nan 8.290 nan 0.000 0.524 244 D N -0.264 120.150 120.400 0.024 0.000 2.525 244 D HA 0.067 4.707 4.640 0.000 0.000 0.231 244 D C 1.307 177.654 176.300 0.080 0.000 1.216 244 D CA -0.424 53.606 54.000 0.050 0.000 0.813 244 D CB 0.531 41.338 40.800 0.012 0.000 1.108 244 D HN 0.499 nan 8.370 nan 0.000 0.524 245 I N 1.138 121.772 120.570 0.106 0.000 2.752 245 I HA 0.044 4.214 4.170 0.000 0.000 0.289 245 I C 1.105 177.265 176.117 0.072 0.000 1.197 245 I CA -0.551 60.797 61.300 0.081 0.000 1.432 245 I CB 0.315 38.371 38.000 0.095 0.000 1.359 245 I HN -0.180 nan 8.210 nan 0.000 0.571 246 S N 6.760 122.484 115.700 0.039 0.000 2.553 246 S HA 0.064 4.534 4.470 0.000 0.000 0.271 246 S C -1.027 173.566 174.600 -0.011 0.000 1.362 246 S CA -0.407 57.804 58.200 0.019 0.000 1.010 246 S CB 0.224 63.432 63.200 0.014 0.000 0.865 246 S HN 0.717 nan 8.310 nan 0.000 0.543 247 P HA -0.187 nan 4.420 nan 0.000 0.214 247 P C 1.848 179.116 177.300 -0.052 0.000 1.163 247 P CA 1.180 64.240 63.100 -0.067 0.000 0.889 247 P CB -0.124 31.548 31.700 -0.047 0.000 0.790 248 L N -1.351 119.860 121.223 -0.020 0.000 2.012 248 L HA -0.168 4.172 4.340 0.000 0.000 0.210 248 L C 2.593 179.474 176.870 0.020 0.000 1.073 248 L CA 1.929 56.766 54.840 -0.005 0.000 0.748 248 L CB -0.621 41.444 42.059 0.009 0.000 0.891 248 L HN -0.159 nan 8.230 nan 0.000 0.431 249 M N -0.958 118.666 119.600 0.040 0.000 2.279 249 M HA -0.210 4.270 4.480 0.000 0.000 0.264 249 M C 2.117 178.457 176.300 0.067 0.000 1.062 249 M CA 1.520 56.874 55.300 0.091 0.000 1.099 249 M CB -1.125 31.519 32.600 0.073 0.000 1.394 249 M HN 0.448 nan 8.290 nan 0.000 0.426 250 Q N 0.082 119.869 119.800 -0.022 0.000 1.993 250 Q HA -0.137 4.204 4.340 0.000 0.000 0.202 250 Q C 2.252 178.214 176.000 -0.063 0.000 0.984 250 Q CA 1.819 57.556 55.803 -0.111 0.000 0.837 250 Q CB -0.518 28.032 28.738 -0.313 0.000 0.902 250 Q HN 0.372 nan 8.270 nan 0.000 0.423 251 V N 1.445 121.319 119.914 -0.066 0.000 2.222 251 V HA -0.377 3.743 4.120 0.000 0.000 0.252 251 V C 2.297 178.362 176.094 -0.049 0.000 1.060 251 V CA 2.319 64.585 62.300 -0.057 0.000 1.027 251 V CB -0.921 30.871 31.823 -0.051 0.000 0.644 251 V HN 0.354 nan 8.190 nan 0.000 0.448 252 R N -0.486 119.994 120.500 -0.034 0.000 2.097 252 R HA -0.204 4.136 4.340 0.000 0.000 0.236 252 R C 2.310 178.570 176.300 -0.066 0.000 1.135 252 R CA 1.962 58.000 56.100 -0.103 0.000 0.934 252 R CB -0.950 29.358 30.300 0.014 0.000 0.846 252 R HN 0.419 nan 8.270 nan 0.000 0.431 253 L N 1.495 122.805 121.223 0.145 0.000 2.129 253 L HA -0.173 4.167 4.340 0.000 0.000 0.212 253 L C 2.061 178.975 176.870 0.074 0.000 1.087 253 L CA 1.490 56.453 54.840 0.205 0.000 0.757 253 L CB -0.863 41.352 42.059 0.259 0.000 0.896 253 L HN 0.145 nan 8.230 nan 0.000 0.434 254 L N 0.114 121.352 121.223 0.024 0.000 1.961 254 L HA -0.210 4.130 4.340 0.000 0.000 0.210 254 L C 2.732 179.584 176.870 -0.031 0.000 1.072 254 L CA 1.887 56.733 54.840 0.011 0.000 0.749 254 L CB -1.023 41.030 42.059 -0.009 0.000 0.889 254 L HN 0.288 nan 8.230 nan 0.000 0.432 255 R N -0.533 119.917 120.500 -0.084 0.000 2.165 255 R HA -0.259 4.081 4.340 0.000 0.000 0.254 255 R C 2.087 178.294 176.300 -0.155 0.000 1.153 255 R CA 1.755 57.779 56.100 -0.126 0.000 0.971 255 R CB -0.840 29.351 30.300 -0.182 0.000 0.878 255 R HN 0.592 nan 8.270 nan 0.000 0.449 256 A N 0.494 123.177 122.820 -0.230 0.000 2.070 256 A HA -0.106 4.215 4.320 0.000 0.000 0.220 256 A C 1.991 179.532 177.584 -0.072 0.000 1.159 256 A CA 1.193 53.046 52.037 -0.307 0.000 0.656 256 A CB -0.338 18.259 19.000 -0.673 0.000 0.800 256 A HN 0.265 nan 8.150 nan 0.000 0.453 257 I N -2.274 118.302 120.570 0.010 0.000 2.810 257 I HA -0.078 4.092 4.170 0.000 0.000 0.262 257 I C 2.557 178.698 176.117 0.039 0.000 1.131 257 I CA 0.844 62.191 61.300 0.078 0.000 1.453 257 I CB -0.500 37.564 38.000 0.107 0.000 1.161 257 I HN 0.243 nan 8.210 nan 0.000 0.444 258 Q N 2.064 121.871 119.800 0.011 0.000 2.002 258 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 258 Q C 0.476 176.473 176.000 -0.005 0.000 0.988 258 Q CA 1.492 57.297 55.803 0.004 0.000 0.843 258 Q CB 0.113 28.846 28.738 -0.009 0.000 0.908 258 Q HN 0.619 nan 8.270 nan 0.000 0.420 259 E N -1.050 119.134 120.200 -0.026 0.000 2.235 259 E HA 0.267 4.617 4.350 0.000 0.000 0.252 259 E C -0.157 176.419 176.600 -0.040 0.000 0.886 259 E CA -0.657 55.726 56.400 -0.027 0.000 0.767 259 E CB 1.016 30.695 29.700 -0.035 0.000 1.205 259 E HN -0.012 nan 8.360 nan 0.000 0.421 260 R N 1.685 122.176 120.500 -0.015 0.000 2.414 260 R HA -0.221 4.119 4.340 0.000 0.000 0.272 260 R C -0.091 176.188 176.300 -0.036 0.000 1.208 260 R CA 1.318 57.415 56.100 -0.005 0.000 1.052 260 R CB -0.922 29.388 30.300 0.017 0.000 0.867 260 R HN 0.699 nan 8.270 nan 0.000 0.506 261 E N 0.120 120.281 120.200 -0.066 0.000 2.409 261 E HA 0.238 4.588 4.350 0.000 0.000 0.257 261 E C -0.439 176.064 176.600 -0.161 0.000 1.150 261 E CA -0.112 56.236 56.400 -0.087 0.000 0.942 261 E CB 0.874 30.525 29.700 -0.082 0.000 0.979 261 E HN -0.199 nan 8.360 nan 0.000 0.447 262 V N 1.650 121.475 119.914 -0.148 0.000 2.610 262 V HA 0.109 4.230 4.120 0.000 0.000 0.298 262 V C -0.376 175.625 176.094 -0.155 0.000 1.067 262 V CA -0.857 61.313 62.300 -0.217 0.000 0.894 262 V CB 1.259 33.025 31.823 -0.094 0.000 1.015 262 V HN 0.606 nan 8.190 nan 0.000 0.432 263 Q N 2.219 121.879 119.800 -0.233 0.000 2.272 263 Q HA 0.824 5.165 4.340 0.000 0.000 0.192 263 Q C 0.300 176.277 176.000 -0.037 0.000 1.059 263 Q CA -0.425 55.302 55.803 -0.128 0.000 1.084 263 Q CB 0.709 29.359 28.738 -0.148 0.000 1.139 263 Q HN 0.865 nan 8.270 nan 0.000 0.593 264 R N -0.886 119.625 120.500 0.018 0.000 2.867 264 R HA 0.635 4.975 4.340 0.000 0.000 0.268 264 R C -0.213 176.153 176.300 0.111 0.000 1.014 264 R CA -0.049 56.111 56.100 0.101 0.000 0.946 264 R CB -0.184 30.167 30.300 0.085 0.000 1.208 264 R HN 0.668 nan 8.270 nan 0.000 0.477 265 V N 0.956 120.978 119.914 0.181 0.000 2.000 265 V HA 0.453 4.573 4.120 0.000 0.000 0.257 265 V C 1.136 177.298 176.094 0.113 0.000 1.801 265 V CA 1.847 64.235 62.300 0.147 0.000 1.713 265 V CB -1.231 30.682 31.823 0.149 0.000 1.531 265 V HN 1.767 nan 8.190 nan 0.000 0.493 266 G N 0.873 109.716 108.800 0.072 0.000 3.620 266 G HA2 0.103 4.063 3.960 0.000 0.000 0.112 266 G HA3 0.103 4.063 3.960 0.000 0.000 0.112 266 G C 0.583 175.498 174.900 0.026 0.000 2.274 266 G CA 0.492 45.621 45.100 0.048 0.000 1.052 266 G HN 1.613 nan 8.290 nan 0.000 0.298 267 S N 1.154 116.868 115.700 0.023 0.000 2.580 267 S HA 0.338 4.808 4.470 0.000 0.000 0.266 267 S C 0.685 175.284 174.600 -0.001 0.000 1.354 267 S CA 0.581 58.786 58.200 0.009 0.000 1.008 267 S CB 1.017 64.220 63.200 0.005 0.000 0.898 267 S HN 0.394 nan 8.310 nan 0.000 0.555 268 N N 0.516 119.211 118.700 -0.008 0.000 2.280 268 N HA 0.037 4.777 4.740 0.000 0.000 0.192 268 N C -0.257 175.241 175.510 -0.020 0.000 1.109 268 N CA 0.079 53.118 53.050 -0.017 0.000 0.855 268 N CB -0.083 38.394 38.487 -0.017 0.000 0.974 268 N HN 0.679 nan 8.380 nan 0.000 0.482 269 Q N 0.853 120.645 119.800 -0.013 0.000 2.269 269 Q HA 0.039 4.379 4.340 0.000 0.000 0.300 269 Q C -0.340 175.648 176.000 -0.019 0.000 1.070 269 Q CA 0.752 56.547 55.803 -0.012 0.000 0.957 269 Q CB 0.175 28.910 28.738 -0.005 0.000 1.131 269 Q HN -0.010 nan 8.270 nan 0.000 0.377 270 T N 4.082 118.623 114.554 -0.022 0.000 2.788 270 T HA 0.405 4.755 4.350 0.000 0.000 0.296 270 T C 0.062 174.750 174.700 -0.020 0.000 1.009 270 T CA -0.483 61.597 62.100 -0.033 0.000 0.949 270 T CB 0.305 69.150 68.868 -0.039 0.000 0.946 270 T HN 0.404 nan 8.240 nan 0.000 0.453 271 I N 3.129 123.691 120.570 -0.014 0.000 2.268 271 I HA 0.156 4.326 4.170 0.000 0.000 0.290 271 I C 0.935 177.056 176.117 0.007 0.000 1.125 271 I CA -0.380 60.924 61.300 0.007 0.000 1.236 271 I CB 0.633 38.650 38.000 0.029 0.000 1.469 271 I HN 0.517 nan 8.210 nan 0.000 0.512 272 S N 6.320 122.021 115.700 0.002 0.000 2.560 272 S HA 0.189 4.659 4.470 0.000 0.000 0.323 272 S C 0.072 174.689 174.600 0.028 0.000 1.191 272 S CA -0.656 57.546 58.200 0.004 0.000 1.231 272 S CB -0.460 62.740 63.200 -0.000 0.000 1.224 272 S HN 0.414 nan 8.310 nan 0.000 0.545 273 V N 2.168 122.110 119.914 0.047 0.000 3.093 273 V HA 0.698 4.818 4.120 0.000 0.000 0.320 273 V C -0.158 175.990 176.094 0.089 0.000 1.093 273 V CA -1.045 61.304 62.300 0.081 0.000 1.016 273 V CB 1.866 33.770 31.823 0.134 0.000 1.096 273 V HN 0.691 nan 8.190 nan 0.000 0.452 274 D N 0.724 121.181 120.400 0.095 0.000 2.473 274 D HA 0.555 5.195 4.640 0.000 0.000 0.253 274 D C -1.612 174.749 176.300 0.102 0.000 1.233 274 D CA -0.022 54.030 54.000 0.088 0.000 0.908 274 D CB 1.955 42.789 40.800 0.057 0.000 1.170 274 D HN 0.484 nan 8.370 nan 0.000 0.558 275 V N 3.684 123.677 119.914 0.131 0.000 2.789 275 V HA 0.467 4.587 4.120 0.000 0.000 0.311 275 V C 0.055 176.210 176.094 0.102 0.000 1.073 275 V CA -0.963 61.407 62.300 0.118 0.000 0.921 275 V CB 2.444 34.356 31.823 0.149 0.000 1.009 275 V HN 0.462 nan 8.190 nan 0.000 0.426 276 R N 3.257 123.798 120.500 0.069 0.000 2.265 276 R HA 0.504 4.844 4.340 0.000 0.000 0.319 276 R C -1.447 174.893 176.300 0.068 0.000 1.006 276 R CA -0.602 55.535 56.100 0.062 0.000 0.880 276 R CB 1.150 31.473 30.300 0.038 0.000 1.077 276 R HN 0.502 nan 8.270 nan 0.000 0.454 277 L N 6.042 127.314 121.223 0.082 0.000 2.325 277 L HA 0.513 4.853 4.340 0.000 0.000 0.279 277 L C -0.604 176.328 176.870 0.102 0.000 1.054 277 L CA -0.549 54.343 54.840 0.087 0.000 0.804 277 L CB 1.298 43.426 42.059 0.116 0.000 1.200 277 L HN 0.658 nan 8.230 nan 0.000 0.436 278 I N 3.793 124.450 120.570 0.145 0.000 2.548 278 I HA 0.640 4.810 4.170 0.000 0.000 0.287 278 I C -0.771 175.515 176.117 0.282 0.000 1.103 278 I CA -0.346 61.077 61.300 0.205 0.000 1.049 278 I CB 1.884 40.014 38.000 0.218 0.000 1.232 278 I HN 0.752 nan 8.210 nan 0.000 0.429 279 A N 4.913 127.850 122.820 0.196 0.000 2.469 279 A HA 1.018 5.338 4.320 0.000 0.000 0.299 279 A C -1.341 176.327 177.584 0.140 0.000 1.098 279 A CA -0.520 51.580 52.037 0.105 0.000 0.737 279 A CB 2.020 21.049 19.000 0.048 0.000 1.312 279 A HN 0.809 nan 8.150 nan 0.000 0.414 280 A N -0.069 122.793 122.820 0.071 0.000 2.549 280 A HA 0.906 5.227 4.320 0.000 0.000 0.297 280 A C -0.513 177.093 177.584 0.037 0.000 1.061 280 A CA 0.047 52.151 52.037 0.111 0.000 0.690 280 A CB 1.643 20.780 19.000 0.229 0.000 1.287 280 A HN 1.825 nan 8.150 nan 0.000 0.402 281 T N -0.372 114.210 114.554 0.046 0.000 2.843 281 T HA 0.494 4.844 4.350 0.000 0.000 0.302 281 T C -0.269 174.451 174.700 0.034 0.000 1.232 281 T CA -0.259 61.827 62.100 -0.023 0.000 1.009 281 T CB 0.911 69.703 68.868 -0.126 0.000 1.254 281 T HN 0.974 nan 8.240 nan 0.000 0.504 282 H N 2.070 121.146 119.070 0.009 0.000 2.537 282 H HA 0.476 5.032 4.556 0.000 0.000 0.295 282 H C 0.441 175.791 175.328 0.037 0.000 1.054 282 H CA -0.559 55.482 56.048 -0.011 0.000 1.156 282 H CB 0.075 29.822 29.762 -0.024 0.000 1.468 282 H HN 0.215 nan 8.280 nan 0.000 0.551 283 R N 0.303 120.760 120.500 -0.071 0.000 2.893 283 R HA 0.163 4.503 4.340 0.000 0.000 0.245 283 R C -0.409 175.929 176.300 0.063 0.000 1.192 283 R CA -0.828 55.257 56.100 -0.024 0.000 1.077 283 R CB 0.925 31.129 30.300 -0.159 0.000 1.253 283 R HN 0.068 nan 8.270 nan 0.000 0.505 284 D N 1.940 122.334 120.400 -0.009 0.000 2.564 284 D HA 0.018 4.658 4.640 0.000 0.000 0.226 284 D C 1.044 177.239 176.300 -0.176 0.000 1.149 284 D CA -0.249 53.704 54.000 -0.079 0.000 0.994 284 D CB 0.587 41.357 40.800 -0.051 0.000 1.029 284 D HN 0.235 nan 8.370 nan 0.000 0.517 285 L N 3.174 124.270 121.223 -0.212 0.000 2.082 285 L HA -0.300 4.040 4.340 0.000 0.000 0.223 285 L C 2.430 179.021 176.870 -0.466 0.000 1.086 285 L CA 2.348 56.981 54.840 -0.345 0.000 0.793 285 L CB -1.199 40.742 42.059 -0.197 0.000 0.896 285 L HN 0.467 nan 8.230 nan 0.000 0.441 286 A N -1.257 121.278 122.820 -0.476 0.000 1.883 286 A HA -0.272 4.048 4.320 0.000 0.000 0.217 286 A C 2.278 179.652 177.584 -0.350 0.000 1.186 286 A CA 1.804 53.469 52.037 -0.620 0.000 0.624 286 A CB -0.617 18.157 19.000 -0.377 0.000 0.822 286 A HN 0.493 nan 8.150 nan 0.000 0.444 287 E N -0.142 119.927 120.200 -0.218 0.000 2.118 287 E HA -0.220 4.130 4.350 0.000 0.000 0.195 287 E C 1.830 178.356 176.600 -0.124 0.000 0.992 287 E CA 1.687 58.006 56.400 -0.134 0.000 0.804 287 E CB -0.201 29.448 29.700 -0.085 0.000 0.741 287 E HN 0.558 nan 8.360 nan 0.000 0.458 288 E N -0.699 119.411 120.200 -0.151 0.000 2.153 288 E HA -0.101 4.249 4.350 0.000 0.000 0.194 288 E C 1.886 178.464 176.600 -0.037 0.000 0.988 288 E CA 1.023 57.372 56.400 -0.086 0.000 0.811 288 E CB -0.045 29.579 29.700 -0.128 0.000 0.746 288 E HN 0.202 nan 8.360 nan 0.000 0.466 289 V N 0.416 120.253 119.914 -0.127 0.000 2.307 289 V HA -0.231 3.890 4.120 0.000 0.000 0.245 289 V C 2.161 178.210 176.094 -0.074 0.000 1.045 289 V CA 1.897 64.145 62.300 -0.087 0.000 1.024 289 V CB -0.730 30.928 31.823 -0.275 0.000 0.651 289 V HN 0.368 nan 8.190 nan 0.000 0.449 290 S N 0.958 116.594 115.700 -0.107 0.000 2.507 290 S HA 0.039 4.509 4.470 0.000 0.000 0.235 290 S C 1.808 176.385 174.600 -0.038 0.000 0.988 290 S CA 0.918 59.080 58.200 -0.064 0.000 0.944 290 S CB -0.300 62.860 63.200 -0.067 0.000 0.762 290 S HN 0.557 nan 8.310 nan 0.000 0.526 291 A N 1.034 123.834 122.820 -0.034 0.000 2.208 291 A HA 0.556 4.876 4.320 0.000 0.000 0.209 291 A C 1.816 179.397 177.584 -0.005 0.000 1.161 291 A CA 0.487 52.514 52.037 -0.016 0.000 0.782 291 A CB -1.036 17.956 19.000 -0.014 0.000 0.816 291 A HN 1.399 nan 8.150 nan 0.000 0.477 292 G N -0.796 108.002 108.800 -0.004 0.000 2.143 292 G HA2 -0.277 3.683 3.960 0.000 0.000 0.248 292 G HA3 -0.277 3.683 3.960 0.000 0.000 0.248 292 G C 0.916 175.823 174.900 0.012 0.000 0.991 292 G CA 0.594 45.694 45.100 0.001 0.000 0.689 292 G HN 0.513 nan 8.290 nan 0.000 0.522 293 R N -1.654 118.867 120.500 0.035 0.000 2.265 293 R HA 0.434 4.774 4.340 0.000 0.000 0.194 293 R C 0.316 176.686 176.300 0.116 0.000 0.931 293 R CA 0.413 56.548 56.100 0.058 0.000 1.032 293 R CB 0.425 30.761 30.300 0.060 0.000 0.980 293 R HN 0.397 nan 8.270 nan 0.000 0.497 294 F N 0.901 120.820 119.950 -0.052 0.000 2.626 294 F HA 0.361 4.888 4.527 0.000 0.000 0.311 294 F C -1.056 174.714 175.800 -0.051 0.000 1.088 294 F CA -1.291 56.680 58.000 -0.047 0.000 0.949 294 F CB 1.286 40.245 39.000 -0.067 0.000 1.322 294 F HN -0.252 nan 8.300 nan 0.000 0.461 295 R N 3.594 123.881 120.500 -0.355 0.000 2.589 295 R HA 0.444 4.784 4.340 0.000 0.000 0.293 295 R C 0.103 176.428 176.300 0.042 0.000 0.963 295 R CA -0.709 55.318 56.100 -0.121 0.000 0.905 295 R CB 1.778 31.974 30.300 -0.173 0.000 1.144 295 R HN 0.815 nan 8.270 nan 0.000 0.459 296 Q N 1.352 121.196 119.800 0.074 0.000 2.029 296 Q HA -0.292 4.048 4.340 0.000 0.000 0.209 296 Q C 1.091 177.234 176.000 0.238 0.000 0.999 296 Q CA 2.630 58.523 55.803 0.152 0.000 0.857 296 Q CB -0.270 28.594 28.738 0.210 0.000 0.926 296 Q HN 0.839 nan 8.270 nan 0.000 0.415 297 D N 0.733 121.242 120.400 0.182 0.000 2.157 297 D HA -0.236 4.404 4.640 0.000 0.000 0.191 297 D C 1.731 178.124 176.300 0.154 0.000 1.004 297 D CA 1.143 55.241 54.000 0.163 0.000 0.854 297 D CB -0.651 40.197 40.800 0.081 0.000 0.936 297 D HN 0.145 nan 8.370 nan 0.000 0.446 298 L N -0.776 120.511 121.223 0.108 0.000 2.027 298 L HA -0.076 4.264 4.340 0.000 0.000 0.206 298 L C 2.319 179.349 176.870 0.267 0.000 1.074 298 L CA 1.405 56.327 54.840 0.137 0.000 0.745 298 L CB -1.384 40.672 42.059 -0.005 0.000 0.898 298 L HN 0.151 nan 8.230 nan 0.000 0.433 299 Y N -0.446 119.971 120.300 0.194 0.000 2.053 299 Y HA -0.340 4.210 4.550 0.000 0.000 0.277 299 Y C 2.454 178.345 175.900 -0.014 0.000 1.159 299 Y CA 2.127 60.281 58.100 0.089 0.000 1.125 299 Y CB -1.012 37.388 38.460 -0.100 0.000 0.969 299 Y HN 0.284 nan 8.280 nan 0.000 0.492 300 Y N -0.268 120.052 120.300 0.034 0.000 2.483 300 Y HA -0.157 4.393 4.550 0.000 0.000 0.291 300 Y C 2.327 178.188 175.900 -0.065 0.000 1.143 300 Y CA 0.649 58.691 58.100 -0.098 0.000 1.289 300 Y CB 0.012 38.490 38.460 0.030 0.000 0.983 300 Y HN 0.043 nan 8.280 nan 0.000 0.556 301 R N -0.549 120.028 120.500 0.127 0.000 2.254 301 R HA 0.074 4.414 4.340 0.000 0.000 0.195 301 R C 1.666 178.003 176.300 0.062 0.000 0.957 301 R CA 0.431 56.586 56.100 0.093 0.000 1.024 301 R CB 0.076 30.436 30.300 0.100 0.000 0.952 301 R HN 0.417 nan 8.270 nan 0.000 0.484 302 L N -0.022 121.219 121.223 0.030 0.000 2.296 302 L HA 0.040 4.381 4.340 0.000 0.000 0.193 302 L C 1.238 178.072 176.870 -0.061 0.000 1.123 302 L CA 0.360 55.212 54.840 0.019 0.000 0.805 302 L CB -0.444 41.657 42.059 0.070 0.000 1.004 302 L HN 0.036 nan 8.230 nan 0.000 0.478 303 N N 0.644 119.211 118.700 -0.220 0.000 2.780 303 N HA -0.079 4.661 4.740 0.000 0.000 0.250 303 N C 0.922 176.349 175.510 -0.138 0.000 1.409 303 N CA 0.161 53.057 53.050 -0.257 0.000 0.965 303 N CB -0.110 38.001 38.487 -0.627 0.000 1.314 303 N HN 0.036 nan 8.380 nan 0.000 0.526 304 V N -0.871 119.009 119.914 -0.057 0.000 2.229 304 V HA -0.062 4.058 4.120 0.000 0.000 0.243 304 V C 0.662 176.748 176.094 -0.014 0.000 1.042 304 V CA 1.006 63.295 62.300 -0.018 0.000 1.000 304 V CB 0.046 31.872 31.823 0.004 0.000 0.637 304 V HN 0.219 nan 8.190 nan 0.000 0.446 305 V N 0.646 120.556 119.914 -0.007 0.000 2.350 305 V HA 0.720 4.840 4.120 0.000 0.000 0.285 305 V C -0.094 175.999 176.094 -0.001 0.000 1.014 305 V CA -0.506 61.792 62.300 -0.003 0.000 0.831 305 V CB 0.999 32.823 31.823 0.001 0.000 1.000 305 V HN 0.364 nan 8.190 nan 0.000 0.433 306 A N 7.120 129.939 122.820 -0.001 0.000 2.274 306 A HA 0.836 5.156 4.320 0.000 0.000 0.309 306 A C -0.503 177.090 177.584 0.016 0.000 1.226 306 A CA -0.335 51.708 52.037 0.009 0.000 0.853 306 A CB 0.293 19.295 19.000 0.003 0.000 1.146 306 A HN 0.771 nan 8.150 nan 0.000 0.518 307 I N 2.066 122.653 120.570 0.028 0.000 2.389 307 I HA 0.254 4.424 4.170 0.000 0.000 0.288 307 I C 0.086 176.234 176.117 0.050 0.000 0.999 307 I CA -0.345 60.961 61.300 0.011 0.000 1.129 307 I CB 1.893 39.888 38.000 -0.009 0.000 1.288 307 I HN 0.649 nan 8.210 nan 0.000 0.444 308 E N 7.695 127.923 120.200 0.046 0.000 1.986 308 E HA 0.192 4.542 4.350 0.000 0.000 0.264 308 E C -0.508 176.105 176.600 0.022 0.000 1.023 308 E CA -0.721 55.727 56.400 0.081 0.000 0.834 308 E CB 0.675 30.439 29.700 0.107 0.000 1.111 308 E HN 0.437 nan 8.360 nan 0.000 0.417 309 M N 5.675 125.274 119.600 -0.001 0.000 2.284 309 M HA 0.088 4.568 4.480 0.000 0.000 0.351 309 M C -2.075 174.209 176.300 -0.027 0.000 1.443 309 M CA -1.543 53.745 55.300 -0.020 0.000 1.031 309 M CB 0.051 32.636 32.600 -0.024 0.000 1.893 309 M HN 0.166 nan 8.290 nan 0.000 0.456 310 P HA 0.169 nan 4.420 nan 0.000 0.278 310 P C -0.441 176.841 177.300 -0.031 0.000 1.238 310 P CA -0.320 62.768 63.100 -0.020 0.000 0.794 310 P CB 0.715 32.409 31.700 -0.009 0.000 0.955 311 S N 1.482 117.156 115.700 -0.043 0.000 2.600 311 S HA 0.107 4.577 4.470 0.000 0.000 0.265 311 S C 1.750 176.324 174.600 -0.043 0.000 1.325 311 S CA -0.594 57.580 58.200 -0.045 0.000 1.002 311 S CB 0.049 63.209 63.200 -0.067 0.000 0.921 311 S HN 0.438 nan 8.310 nan 0.000 0.554 312 L N 1.753 122.967 121.223 -0.015 0.000 2.012 312 L HA -0.202 4.139 4.340 0.000 0.000 0.210 312 L C 2.740 179.579 176.870 -0.052 0.000 1.073 312 L CA 1.709 56.552 54.840 0.005 0.000 0.748 312 L CB -0.383 41.722 42.059 0.077 0.000 0.891 312 L HN 0.724 nan 8.230 nan 0.000 0.431 313 R N -0.293 120.116 120.500 -0.153 0.000 2.249 313 R HA -0.208 4.132 4.340 0.000 0.000 0.230 313 R C 1.572 177.733 176.300 -0.232 0.000 1.121 313 R CA 1.334 57.230 56.100 -0.340 0.000 0.997 313 R CB -0.455 29.379 30.300 -0.777 0.000 0.867 313 R HN 0.494 nan 8.270 nan 0.000 0.465 314 Q N 1.031 120.742 119.800 -0.149 0.000 2.320 314 Q HA 0.075 4.415 4.340 0.000 0.000 0.201 314 Q C 0.302 176.262 176.000 -0.066 0.000 0.910 314 Q CA 0.217 55.959 55.803 -0.102 0.000 0.946 314 Q CB 0.555 29.250 28.738 -0.071 0.000 1.062 314 Q HN 0.495 nan 8.270 nan 0.000 0.503 315 R N -0.808 119.655 120.500 -0.062 0.000 2.635 315 R HA 0.285 4.625 4.340 0.000 0.000 0.393 315 R C 0.372 176.650 176.300 -0.037 0.000 1.070 315 R CA -0.481 55.596 56.100 -0.039 0.000 1.118 315 R CB 0.278 30.562 30.300 -0.025 0.000 1.341 315 R HN -0.101 nan 8.270 nan 0.000 0.628 316 R N 1.636 122.105 120.500 -0.052 0.000 2.143 316 R HA -0.217 4.123 4.340 0.000 0.000 0.239 316 R C 0.734 177.002 176.300 -0.054 0.000 1.126 316 R CA 2.247 58.309 56.100 -0.063 0.000 0.927 316 R CB -0.598 29.648 30.300 -0.090 0.000 0.860 316 R HN 0.365 nan 8.270 nan 0.000 0.433 317 E N 0.666 120.840 120.200 -0.042 0.000 2.401 317 E HA -0.190 4.161 4.350 0.000 0.000 0.204 317 E C 1.298 177.882 176.600 -0.026 0.000 1.036 317 E CA 1.491 57.872 56.400 -0.031 0.000 0.856 317 E CB -0.160 29.528 29.700 -0.020 0.000 0.770 317 E HN 0.388 nan 8.360 nan 0.000 0.527 318 D N -0.652 119.732 120.400 -0.026 0.000 2.290 318 D HA 0.056 4.696 4.640 0.000 0.000 0.224 318 D C 1.980 178.268 176.300 -0.019 0.000 0.967 318 D CA 0.166 54.152 54.000 -0.023 0.000 0.893 318 D CB -0.152 40.635 40.800 -0.022 0.000 1.037 318 D HN 0.061 nan 8.370 nan 0.000 0.477 319 I N 2.271 122.834 120.570 -0.012 0.000 2.753 319 I HA -0.355 3.815 4.170 0.000 0.000 0.221 319 I C -0.582 175.526 176.117 -0.015 0.000 0.889 319 I CA 2.155 63.453 61.300 -0.002 0.000 1.200 319 I CB -2.424 35.567 38.000 -0.016 0.000 0.924 319 I HN 0.135 nan 8.210 nan 0.000 0.375 320 P HA -0.189 nan 4.420 nan 0.000 0.215 320 P C 1.897 179.209 177.300 0.019 0.000 1.157 320 P CA 1.801 64.881 63.100 -0.033 0.000 0.874 320 P CB -0.241 31.447 31.700 -0.020 0.000 0.790 321 L N -1.735 119.492 121.223 0.008 0.000 2.341 321 L HA 0.081 4.421 4.340 0.000 0.000 0.214 321 L C 2.171 179.036 176.870 -0.008 0.000 1.115 321 L CA 1.272 56.120 54.840 0.013 0.000 0.820 321 L CB -1.459 40.599 42.059 -0.001 0.000 0.944 321 L HN -0.206 nan 8.230 nan 0.000 0.452 322 L N -0.235 120.974 121.223 -0.023 0.000 2.131 322 L HA 0.177 4.517 4.340 0.000 0.000 0.206 322 L C 2.513 179.373 176.870 -0.016 0.000 1.087 322 L CA 1.642 56.435 54.840 -0.078 0.000 0.767 322 L CB -0.952 41.091 42.059 -0.027 0.000 0.917 322 L HN 0.307 nan 8.230 nan 0.000 0.441 323 A N -0.758 122.115 122.820 0.089 0.000 1.835 323 A HA -0.264 4.056 4.320 0.000 0.000 0.215 323 A C 2.123 179.885 177.584 0.296 0.000 1.199 323 A CA 1.849 54.020 52.037 0.223 0.000 0.615 323 A CB -1.070 17.968 19.000 0.064 0.000 0.838 323 A HN 0.420 nan 8.150 nan 0.000 0.444 324 D N -1.210 119.351 120.400 0.269 0.000 2.200 324 D HA -0.255 4.385 4.640 0.000 0.000 0.192 324 D C 1.728 178.098 176.300 0.117 0.000 1.008 324 D CA 1.669 55.807 54.000 0.229 0.000 0.872 324 D CB -0.505 40.379 40.800 0.141 0.000 0.923 324 D HN 0.637 nan 8.370 nan 0.000 0.447 325 H N -0.251 118.774 119.070 -0.074 0.000 2.287 325 H HA -0.207 4.348 4.556 -0.000 0.000 0.292 325 H C 2.353 177.573 175.328 -0.181 0.000 1.068 325 H CA 2.129 58.046 56.048 -0.219 0.000 1.192 325 H CB -0.977 28.529 29.762 -0.428 0.000 1.360 325 H HN 0.245 nan 8.280 nan 0.000 0.516 326 F N 0.298 120.364 119.950 0.193 0.000 2.236 326 F HA -0.206 4.321 4.527 -0.000 0.000 0.302 326 F C 2.764 178.590 175.800 0.043 0.000 1.073 326 F CA 0.511 58.540 58.000 0.047 0.000 1.336 326 F CB -0.274 38.906 39.000 0.300 0.000 1.040 326 F HN 0.191 nan 8.300 nan 0.000 0.507 327 L N 0.856 122.248 121.223 0.282 0.000 2.093 327 L HA -0.124 4.216 4.340 0.000 0.000 0.208 327 L C 2.241 179.129 176.870 0.029 0.000 1.085 327 L CA 1.667 56.609 54.840 0.170 0.000 0.755 327 L CB -0.641 41.464 42.059 0.076 0.000 0.904 327 L HN -0.010 nan 8.230 nan 0.000 0.435 328 R N -0.946 119.520 120.500 -0.057 0.000 2.148 328 R HA -0.068 4.272 4.340 0.000 0.000 0.223 328 R C 2.366 178.562 176.300 -0.174 0.000 1.088 328 R CA 0.967 56.995 56.100 -0.120 0.000 0.985 328 R CB -0.307 29.903 30.300 -0.151 0.000 0.880 328 R HN 0.390 nan 8.270 nan 0.000 0.451 329 R N 0.463 120.791 120.500 -0.287 0.000 2.062 329 R HA -0.064 4.276 4.340 0.000 0.000 0.229 329 R C 1.620 177.723 176.300 -0.328 0.000 1.128 329 R CA 1.402 57.262 56.100 -0.400 0.000 0.960 329 R CB -0.080 29.856 30.300 -0.607 0.000 0.855 329 R HN 0.154 nan 8.270 nan 0.000 0.432 330 F N 0.197 120.165 119.950 0.031 0.000 2.512 330 F HA 0.128 4.655 4.527 -0.000 0.000 0.296 330 F C 2.426 178.218 175.800 -0.013 0.000 1.110 330 F CA 0.391 58.401 58.000 0.016 0.000 1.446 330 F CB -0.042 38.977 39.000 0.032 0.000 1.092 330 F HN 0.161 nan 8.300 nan 0.000 0.554 331 A N 0.153 123.040 122.820 0.112 0.000 1.969 331 A HA -0.216 4.104 4.320 0.000 0.000 0.218 331 A C 2.087 179.678 177.584 0.010 0.000 1.169 331 A CA 1.855 53.914 52.037 0.036 0.000 0.635 331 A CB -0.650 18.338 19.000 -0.019 0.000 0.810 331 A HN 0.446 nan 8.150 nan 0.000 0.445 332 E N -0.319 119.875 120.200 -0.009 0.000 2.046 332 E HA -0.168 4.182 4.350 0.000 0.000 0.190 332 E C 2.202 178.806 176.600 0.005 0.000 0.982 332 E CA 0.891 57.279 56.400 -0.019 0.000 0.800 332 E CB -0.183 29.489 29.700 -0.047 0.000 0.756 332 E HN 0.535 nan 8.360 nan 0.000 0.449 333 R N 0.039 120.557 120.500 0.030 0.000 2.200 333 R HA -0.097 4.243 4.340 0.000 0.000 0.234 333 R C 0.590 176.927 176.300 0.061 0.000 1.127 333 R CA 1.795 57.931 56.100 0.059 0.000 0.989 333 R CB -0.026 30.348 30.300 0.123 0.000 0.869 333 R HN 0.196 nan 8.270 nan 0.000 0.459 334 N N -0.640 118.095 118.700 0.059 0.000 2.184 334 N HA 0.072 4.812 4.740 0.000 0.000 0.206 334 N C -0.291 175.226 175.510 0.013 0.000 1.151 334 N CA -0.210 52.860 53.050 0.035 0.000 0.878 334 N CB 0.917 39.425 38.487 0.034 0.000 1.014 334 N HN -0.025 nan 8.380 nan 0.000 0.512 335 R N 0.555 121.060 120.500 0.008 0.000 3.875 335 R HA -0.183 4.157 4.340 0.000 0.000 0.321 335 R C -1.043 175.250 176.300 -0.012 0.000 1.196 335 R CA 0.618 56.715 56.100 -0.005 0.000 0.868 335 R CB -2.167 28.131 30.300 -0.005 0.000 1.333 335 R HN 0.258 nan 8.270 nan 0.000 0.522 336 K N 0.017 120.409 120.400 -0.012 0.000 2.205 336 K HA 0.306 4.626 4.320 0.000 0.000 0.279 336 K C -0.224 176.350 176.600 -0.043 0.000 1.027 336 K CA -0.333 55.939 56.287 -0.026 0.000 0.932 336 K CB 1.207 33.692 32.500 -0.025 0.000 1.032 336 K HN -0.065 nan 8.250 nan 0.000 0.466 337 V N 4.214 124.096 119.914 -0.053 0.000 2.439 337 V HA 0.155 4.275 4.120 0.000 0.000 0.271 337 V C -0.009 176.020 176.094 -0.108 0.000 1.040 337 V CA -0.310 61.945 62.300 -0.074 0.000 1.002 337 V CB 0.740 32.522 31.823 -0.068 0.000 1.000 337 V HN 0.412 nan 8.190 nan 0.000 0.477 338 V N 4.914 124.745 119.914 -0.138 0.000 2.817 338 V HA 0.682 4.802 4.120 0.000 0.000 0.303 338 V C -0.677 175.269 176.094 -0.247 0.000 1.151 338 V CA -0.777 61.403 62.300 -0.199 0.000 0.929 338 V CB 2.490 34.220 31.823 -0.156 0.000 1.030 338 V HN 0.842 nan 8.190 nan 0.000 0.427 339 K N 2.890 123.055 120.400 -0.393 0.000 2.739 339 K HA 0.667 4.987 4.320 0.000 0.000 0.288 339 K C -0.542 175.818 176.600 -0.400 0.000 1.142 339 K CA 0.610 56.699 56.287 -0.331 0.000 1.060 339 K CB 1.284 33.637 32.500 -0.245 0.000 1.338 339 K HN 1.526 nan 8.250 nan 0.000 0.514 340 G N 2.228 110.896 108.800 -0.219 0.000 2.525 340 G HA2 0.061 4.021 3.960 0.000 0.000 0.685 340 G HA3 0.061 4.021 3.960 0.000 0.000 0.685 340 G C -1.622 173.286 174.900 0.014 0.000 1.285 340 G CA -1.140 43.988 45.100 0.046 0.000 0.849 340 G HN 0.190 nan 8.290 nan 0.000 0.653 341 F N 1.030 121.111 119.950 0.218 0.000 2.469 341 F HA 0.657 5.184 4.527 -0.000 0.000 0.332 341 F C 1.335 177.220 175.800 0.142 0.000 1.103 341 F CA 0.129 58.228 58.000 0.166 0.000 0.979 341 F CB 2.364 41.430 39.000 0.109 0.000 1.137 341 F HN 0.734 nan 8.300 nan 0.000 0.463 342 T N 1.130 115.854 114.554 0.283 0.000 2.926 342 T HA 0.125 4.475 4.350 0.000 0.000 0.307 342 T C -1.912 172.869 174.700 0.134 0.000 1.059 342 T CA -1.322 60.855 62.100 0.128 0.000 1.122 342 T CB 1.188 70.104 68.868 0.081 0.000 0.972 342 T HN 0.325 nan 8.240 nan 0.000 0.545 343 P HA -0.138 nan 4.420 nan 0.000 0.217 343 P C 1.607 178.943 177.300 0.061 0.000 1.148 343 P CA 1.089 64.227 63.100 0.064 0.000 0.828 343 P CB 0.075 31.798 31.700 0.038 0.000 0.783 344 Q N 0.406 120.239 119.800 0.056 0.000 2.016 344 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 344 Q C 2.104 178.138 176.000 0.057 0.000 0.978 344 Q CA 2.160 57.993 55.803 0.051 0.000 0.833 344 Q CB -1.436 27.326 28.738 0.039 0.000 0.895 344 Q HN 0.086 nan 8.270 nan 0.000 0.427 345 A N 0.331 123.198 122.820 0.077 0.000 1.917 345 A HA -0.221 4.099 4.320 0.000 0.000 0.219 345 A C 2.165 179.753 177.584 0.007 0.000 1.182 345 A CA 2.067 54.153 52.037 0.080 0.000 0.633 345 A CB -0.772 18.340 19.000 0.187 0.000 0.819 345 A HN 0.600 nan 8.150 nan 0.000 0.448 346 M N -0.299 119.303 119.600 0.003 0.000 2.175 346 M HA -0.107 4.373 4.480 0.000 0.000 0.264 346 M C 1.511 177.780 176.300 -0.052 0.000 1.063 346 M CA 2.267 57.492 55.300 -0.124 0.000 1.119 346 M CB -0.382 32.177 32.600 -0.069 0.000 1.377 346 M HN 0.436 nan 8.290 nan 0.000 0.415 347 D N -0.709 119.710 120.400 0.030 0.000 2.144 347 D HA -0.149 4.491 4.640 0.000 0.000 0.199 347 D C 1.622 178.023 176.300 0.168 0.000 0.984 347 D CA 1.440 55.505 54.000 0.107 0.000 0.834 347 D CB 0.063 40.948 40.800 0.141 0.000 0.955 347 D HN 0.366 nan 8.370 nan 0.000 0.465 348 L N -0.129 121.156 121.223 0.102 0.000 2.044 348 L HA -0.032 4.308 4.340 0.000 0.000 0.205 348 L C 2.390 179.318 176.870 0.098 0.000 1.075 348 L CA 0.906 55.817 54.840 0.117 0.000 0.747 348 L CB -1.000 41.082 42.059 0.038 0.000 0.903 348 L HN 0.089 nan 8.230 nan 0.000 0.435 349 L N -0.446 120.778 121.223 0.002 0.000 2.021 349 L HA -0.271 4.069 4.340 0.000 0.000 0.215 349 L C 2.557 179.454 176.870 0.046 0.000 1.074 349 L CA 1.475 56.318 54.840 0.005 0.000 0.760 349 L CB -0.796 41.192 42.059 -0.117 0.000 0.889 349 L HN 0.208 nan 8.230 nan 0.000 0.433 350 I N -0.708 119.827 120.570 -0.058 0.000 2.248 350 I HA -0.294 3.876 4.170 0.000 0.000 0.248 350 I C 1.459 177.477 176.117 -0.164 0.000 1.107 350 I CA 1.330 62.514 61.300 -0.193 0.000 1.373 350 I CB -0.536 37.225 38.000 -0.399 0.000 1.055 350 I HN 0.423 nan 8.210 nan 0.000 0.418 351 H N -1.257 117.956 119.070 0.239 0.000 2.503 351 H HA 0.298 4.854 4.556 0.001 0.000 0.296 351 H C -0.669 175.093 175.328 0.723 0.000 1.097 351 H CA -0.025 56.256 56.048 0.389 0.000 1.055 351 H CB 0.080 30.010 29.762 0.279 0.000 1.580 351 H HN 0.365 nan 8.280 nan 0.000 0.546 352 Y N -0.265 120.417 120.300 0.637 0.000 2.953 352 Y HA 0.233 4.783 4.550 -0.000 0.000 0.321 352 Y C -0.981 175.064 175.900 0.241 0.000 1.514 352 Y CA -0.781 57.314 58.100 -0.008 0.000 1.091 352 Y CB 1.189 39.419 38.460 -0.384 0.000 1.700 352 Y HN 0.011 nan 8.280 nan 0.000 0.436 353 D N 0.982 121.402 120.400 0.034 0.000 2.865 353 D HA -0.142 4.498 4.640 0.000 0.000 0.231 353 D C -0.580 175.910 176.300 0.317 0.000 1.069 353 D CA 0.893 55.137 54.000 0.407 0.000 0.761 353 D CB -1.132 39.922 40.800 0.424 0.000 1.081 353 D HN 0.579 nan 8.370 nan 0.000 0.440 354 W N -0.711 120.307 121.300 -0.470 0.000 3.096 354 W HA 0.206 4.865 4.660 -0.001 0.000 0.271 354 W C -0.778 175.634 176.519 -0.178 0.000 0.983 354 W CA 0.773 57.934 57.345 -0.307 0.000 1.978 354 W CB -2.227 26.991 29.460 -0.404 0.000 1.175 354 W HN 0.079 nan 8.180 nan 0.000 0.559 355 P HA 0.031 nan 4.420 nan 0.000 0.228 355 P C 0.643 177.970 177.300 0.045 0.000 1.151 355 P CA 1.916 65.052 63.100 0.060 0.000 0.770 355 P CB -0.108 31.609 31.700 0.028 0.000 0.786 356 G N -1.116 107.717 108.800 0.055 0.000 4.379 356 G HA2 0.045 4.005 3.960 0.000 0.000 0.243 356 G HA3 0.045 4.005 3.960 0.000 0.000 0.243 356 G C 0.375 175.309 174.900 0.056 0.000 1.009 356 G CA -0.421 44.700 45.100 0.036 0.000 0.646 356 G HN -0.066 nan 8.290 nan 0.000 0.475 357 N N 0.563 119.298 118.700 0.058 0.000 1.552 357 N HA -0.267 4.473 4.740 0.000 0.000 0.140 357 N C 1.715 177.281 175.510 0.093 0.000 0.666 357 N CA 1.553 54.650 53.050 0.078 0.000 0.847 357 N CB -0.077 38.439 38.487 0.048 0.000 0.979 357 N HN 0.287 nan 8.380 nan 0.000 1.196 358 I N 1.683 122.307 120.570 0.091 0.000 2.142 358 I HA -0.187 3.983 4.170 0.000 0.000 0.240 358 I C 2.628 178.789 176.117 0.073 0.000 1.078 358 I CA 1.159 62.538 61.300 0.132 0.000 1.343 358 I CB -0.262 37.828 38.000 0.150 0.000 1.046 358 I HN 0.208 nan 8.210 nan 0.000 0.405 359 R N 0.307 120.828 120.500 0.035 0.000 2.096 359 R HA -0.264 4.076 4.340 0.000 0.000 0.240 359 R C 2.161 178.440 176.300 -0.036 0.000 1.139 359 R CA 1.928 58.017 56.100 -0.019 0.000 0.952 359 R CB -1.053 29.242 30.300 -0.007 0.000 0.854 359 R HN 0.601 nan 8.270 nan 0.000 0.436 360 E N 0.576 120.784 120.200 0.013 0.000 2.085 360 E HA -0.203 4.147 4.350 0.000 0.000 0.194 360 E C 1.982 178.594 176.600 0.021 0.000 0.994 360 E CA 1.099 57.516 56.400 0.028 0.000 0.801 360 E CB -0.184 29.570 29.700 0.090 0.000 0.743 360 E HN 0.140 nan 8.360 nan 0.000 0.453 361 L N 1.707 122.962 121.223 0.054 0.000 2.017 361 L HA -0.172 4.168 4.340 0.000 0.000 0.208 361 L C 2.366 179.195 176.870 -0.069 0.000 1.073 361 L CA 2.321 57.203 54.840 0.071 0.000 0.745 361 L CB -0.667 41.503 42.059 0.185 0.000 0.894 361 L HN 0.271 nan 8.230 nan 0.000 0.432 362 E N -0.604 119.417 120.200 -0.299 0.000 2.097 362 E HA -0.316 4.034 4.350 0.000 0.000 0.196 362 E C 1.972 178.384 176.600 -0.313 0.000 1.000 362 E CA 1.563 57.543 56.400 -0.701 0.000 0.804 362 E CB -0.294 28.933 29.700 -0.789 0.000 0.740 362 E HN 0.684 nan 8.360 nan 0.000 0.454 363 N N 0.697 119.277 118.700 -0.200 0.000 2.216 363 N HA -0.119 4.621 4.740 0.000 0.000 0.183 363 N C 1.775 177.196 175.510 -0.148 0.000 1.017 363 N CA 1.501 54.444 53.050 -0.179 0.000 0.861 363 N CB -0.336 38.078 38.487 -0.122 0.000 0.986 363 N HN 0.172 nan 8.380 nan 0.000 0.428 364 A N 1.739 124.507 122.820 -0.087 0.000 1.892 364 A HA -0.112 4.208 4.320 0.000 0.000 0.218 364 A C 2.502 180.071 177.584 -0.025 0.000 1.188 364 A CA 1.388 53.393 52.037 -0.054 0.000 0.631 364 A CB -0.685 18.300 19.000 -0.025 0.000 0.822 364 A HN 0.396 nan 8.150 nan 0.000 0.447 365 I N -1.081 119.502 120.570 0.022 0.000 2.206 365 I HA -0.205 3.965 4.170 0.000 0.000 0.239 365 I C 2.587 178.677 176.117 -0.044 0.000 1.078 365 I CA 1.576 62.949 61.300 0.123 0.000 1.367 365 I CB -0.701 37.504 38.000 0.340 0.000 1.078 365 I HN 0.633 nan 8.210 nan 0.000 0.413 366 E N 1.640 121.634 120.200 -0.343 0.000 2.164 366 E HA -0.347 4.003 4.350 0.000 0.000 0.206 366 E C 2.312 178.681 176.600 -0.384 0.000 1.032 366 E CA 1.952 57.829 56.400 -0.872 0.000 0.832 366 E CB -0.213 28.501 29.700 -1.645 0.000 0.742 366 E HN 0.262 nan 8.360 nan 0.000 0.460 367 R N -0.140 120.211 120.500 -0.248 0.000 2.083 367 R HA -0.174 4.166 4.340 0.000 0.000 0.237 367 R C 2.394 178.634 176.300 -0.099 0.000 1.137 367 R CA 1.517 57.525 56.100 -0.153 0.000 0.951 367 R CB -0.416 29.817 30.300 -0.110 0.000 0.851 367 R HN 0.322 nan 8.270 nan 0.000 0.434 368 A N 0.105 122.889 122.820 -0.061 0.000 1.883 368 A HA -0.140 4.180 4.320 0.000 0.000 0.217 368 A C 2.286 179.851 177.584 -0.031 0.000 1.186 368 A CA 1.719 53.745 52.037 -0.018 0.000 0.624 368 A CB -0.774 18.251 19.000 0.041 0.000 0.822 368 A HN 0.234 nan 8.150 nan 0.000 0.444 369 V N -0.336 119.560 119.914 -0.031 0.000 2.332 369 V HA -0.250 3.870 4.120 0.000 0.000 0.248 369 V C 2.546 178.620 176.094 -0.035 0.000 1.055 369 V CA 2.107 64.395 62.300 -0.021 0.000 1.038 369 V CB -0.635 31.209 31.823 0.035 0.000 0.651 369 V HN 0.379 nan 8.190 nan 0.000 0.450 370 V N -0.597 119.282 119.914 -0.058 0.000 2.759 370 V HA -0.171 3.949 4.120 0.000 0.000 0.256 370 V C 1.985 178.054 176.094 -0.042 0.000 1.080 370 V CA 1.560 63.827 62.300 -0.054 0.000 1.101 370 V CB -0.303 31.473 31.823 -0.079 0.000 0.698 370 V HN 0.456 nan 8.190 nan 0.000 0.477 371 L N -1.086 120.113 121.223 -0.041 0.000 2.463 371 L HA 0.216 4.557 4.340 0.000 0.000 0.219 371 L C 0.905 177.761 176.870 -0.022 0.000 1.088 371 L CA -0.172 54.650 54.840 -0.031 0.000 0.849 371 L CB 0.044 42.085 42.059 -0.031 0.000 1.012 371 L HN 0.286 nan 8.230 nan 0.000 0.468 372 L N 2.224 123.433 121.223 -0.023 0.000 2.660 372 L HA -0.067 4.273 4.340 0.000 0.000 0.272 372 L C 0.832 177.691 176.870 -0.018 0.000 1.194 372 L CA 0.855 55.683 54.840 -0.019 0.000 0.945 372 L CB 0.184 42.223 42.059 -0.033 0.000 1.212 372 L HN 0.134 nan 8.230 nan 0.000 0.490 373 T N 2.276 116.825 114.554 -0.009 0.000 3.243 373 T HA 0.758 5.108 4.350 0.000 0.000 0.245 373 T C 0.347 175.046 174.700 -0.002 0.000 1.263 373 T CA -0.036 62.059 62.100 -0.008 0.000 1.228 373 T CB -0.153 68.713 68.868 -0.004 0.000 1.097 373 T HN 0.904 nan 8.240 nan 0.000 0.628 374 G N 0.519 109.315 108.800 -0.006 0.000 2.435 374 G HA2 0.369 4.329 3.960 0.000 0.000 0.296 374 G HA3 0.369 4.329 3.960 0.000 0.000 0.296 374 G C -0.438 174.449 174.900 -0.021 0.000 1.240 374 G CA -0.657 44.447 45.100 0.006 0.000 0.872 374 G HN 0.159 nan 8.290 nan 0.000 0.480 375 E N -1.283 118.913 120.200 -0.006 0.000 2.330 375 E HA 0.199 4.549 4.350 0.000 0.000 0.200 375 E C -0.540 175.883 176.600 -0.295 0.000 0.922 375 E CA 0.328 56.633 56.400 -0.158 0.000 0.935 375 E CB 0.635 30.211 29.700 -0.206 0.000 0.917 375 E HN 0.360 nan 8.360 nan 0.000 0.491 376 Y N 1.048 121.318 120.300 -0.050 0.000 2.328 376 Y HA 0.219 4.770 4.550 0.002 0.000 0.337 376 Y C 0.117 175.976 175.900 -0.068 0.000 0.966 376 Y CA -1.584 56.474 58.100 -0.070 0.000 1.136 376 Y CB 0.852 39.297 38.460 -0.026 0.000 1.170 376 Y HN -0.011 nan 8.280 nan 0.000 0.470 377 I N 2.573 123.127 120.570 -0.026 0.000 2.648 377 I HA 0.434 4.604 4.170 0.000 0.000 0.284 377 I C 0.108 176.308 176.117 0.139 0.000 1.153 377 I CA 0.122 61.422 61.300 0.001 0.000 1.426 377 I CB 0.064 38.010 38.000 -0.090 0.000 1.381 377 I HN 0.537 nan 8.210 nan 0.000 0.571 378 S N 3.728 119.502 115.700 0.124 0.000 2.851 378 S HA 0.441 4.911 4.470 0.000 0.000 0.317 378 S C 0.799 175.453 174.600 0.089 0.000 1.144 378 S CA -0.103 58.171 58.200 0.123 0.000 0.862 378 S CB 0.674 63.922 63.200 0.081 0.000 1.259 378 S HN 0.784 nan 8.310 nan 0.000 0.564 379 E N 0.932 121.169 120.200 0.062 0.000 2.130 379 E HA -0.204 4.146 4.350 0.000 0.000 0.196 379 E C 0.890 177.499 176.600 0.015 0.000 0.998 379 E CA 1.202 57.621 56.400 0.032 0.000 0.806 379 E CB -0.069 29.642 29.700 0.018 0.000 0.738 379 E HN 0.546 nan 8.360 nan 0.000 0.459 380 R N 0.436 120.946 120.500 0.017 0.000 3.782 380 R HA 0.129 4.469 4.340 0.000 0.000 0.291 380 R C -0.048 176.253 176.300 0.002 0.000 1.539 380 R CA 0.096 56.198 56.100 0.003 0.000 1.345 380 R CB 0.238 30.538 30.300 0.001 0.000 1.408 380 R HN 0.197 nan 8.270 nan 0.000 0.654 381 E N 0.309 120.514 120.200 0.008 0.000 2.617 381 E HA 0.182 4.532 4.350 0.000 0.000 0.208 381 E C 0.486 177.084 176.600 -0.004 0.000 0.888 381 E CA -0.228 56.174 56.400 0.003 0.000 1.485 381 E CB 0.384 30.094 29.700 0.018 0.000 1.482 381 E HN 0.187 nan 8.360 nan 0.000 0.813 382 L N 4.859 126.082 121.223 0.000 0.000 2.483 382 L HA 0.138 4.478 4.340 0.000 0.000 0.276 382 L C -1.835 174.993 176.870 -0.071 0.000 1.213 382 L CA -1.251 53.571 54.840 -0.030 0.000 0.843 382 L CB -0.239 41.795 42.059 -0.042 0.000 1.107 382 L HN -0.158 nan 8.230 nan 0.000 0.487 383 P HA 0.020 nan 4.420 nan 0.000 0.268 383 P C 0.985 178.204 177.300 -0.136 0.000 1.205 383 P CA -0.215 62.818 63.100 -0.112 0.000 0.771 383 P CB 0.899 32.523 31.700 -0.127 0.000 0.858 384 L N 2.988 124.151 121.223 -0.101 0.000 2.026 384 L HA -0.342 3.998 4.340 0.000 0.000 0.231 384 L C 2.522 179.314 176.870 -0.131 0.000 1.095 384 L CA 2.497 57.280 54.840 -0.095 0.000 0.810 384 L CB -1.609 40.409 42.059 -0.069 0.000 0.909 384 L HN 0.416 nan 8.230 nan 0.000 0.444 385 A N -0.530 122.203 122.820 -0.144 0.000 2.266 385 A HA 0.015 4.335 4.320 0.000 0.000 0.219 385 A C 0.832 178.202 177.584 -0.357 0.000 1.178 385 A CA 2.036 53.963 52.037 -0.184 0.000 0.678 385 A CB -1.494 17.424 19.000 -0.138 0.000 0.789 385 A HN 0.413 nan 8.150 nan 0.000 0.486 402 L N 0.877 122.100 121.223 -0.001 0.000 2.113 402 L HA -0.339 4.001 4.340 0.000 0.000 0.237 402 L C 2.201 179.071 176.870 -0.001 0.000 1.113 402 L CA 2.696 57.536 54.840 -0.001 0.000 0.837 402 L CB -1.187 40.872 42.059 -0.001 0.000 0.929 402 L HN 0.300 nan 8.230 nan 0.000 0.449 403 V N 0.042 119.955 119.914 -0.001 0.000 2.280 403 V HA -0.384 3.736 4.120 0.000 0.000 0.258 403 V C 1.962 178.055 176.094 -0.001 0.000 1.081 403 V CA 2.582 64.882 62.300 -0.001 0.000 1.070 403 V CB -0.907 30.916 31.823 -0.001 0.000 0.666 403 V HN 0.553 nan 8.190 nan 0.000 0.450 404 D N -0.396 120.003 120.400 -0.001 0.000 2.144 404 D HA -0.044 4.597 4.640 0.000 0.000 0.207 404 D C 2.094 178.393 176.300 -0.001 0.000 0.970 404 D CA 0.967 54.967 54.000 -0.001 0.000 0.853 404 D CB -0.662 40.137 40.800 -0.001 0.000 1.007 404 D HN 0.236 nan 8.370 nan 0.000 0.469 405 V N 1.977 121.891 119.914 -0.001 0.000 2.313 405 V HA -0.349 3.771 4.120 0.000 0.000 0.253 405 V C 2.488 178.582 176.094 -0.001 0.000 1.070 405 V CA 2.458 64.758 62.300 -0.001 0.000 1.057 405 V CB -0.806 31.017 31.823 -0.001 0.000 0.653 405 V HN 0.419 nan 8.190 nan 0.000 0.450 406 E N 0.280 120.479 120.200 -0.001 0.000 2.016 406 E HA -0.275 4.075 4.350 0.000 0.000 0.190 406 E C 2.205 178.805 176.600 -0.001 0.000 0.985 406 E CA 1.369 57.768 56.400 -0.001 0.000 0.802 406 E CB -0.503 29.197 29.700 -0.001 0.000 0.762 406 E HN 0.489 nan 8.360 nan 0.000 0.448 407 K N 0.788 121.187 120.400 -0.001 0.000 2.207 407 K HA -0.280 4.040 4.320 0.000 0.000 0.208 407 K C 2.231 178.831 176.600 -0.001 0.000 1.046 407 K CA 2.081 58.367 56.287 -0.001 0.000 0.929 407 K CB -0.149 32.351 32.500 -0.001 0.000 0.720 407 K HN 0.337 nan 8.250 nan 0.000 0.463 408 E N 0.196 120.395 120.200 -0.001 0.000 2.047 408 E HA -0.162 4.188 4.350 0.000 0.000 0.191 408 E C 1.842 178.442 176.600 -0.001 0.000 0.987 408 E CA 1.357 57.756 56.400 -0.001 0.000 0.799 408 E CB 0.219 29.918 29.700 -0.001 0.000 0.752 408 E HN 0.091 nan 8.360 nan 0.000 0.449 409 V N 2.378 122.292 119.914 -0.001 0.000 2.307 409 V HA -0.232 3.888 4.120 0.000 0.000 0.245 409 V C 2.561 178.654 176.094 -0.001 0.000 1.045 409 V CA 1.800 64.099 62.300 -0.001 0.000 1.024 409 V CB -0.679 31.143 31.823 -0.001 0.000 0.651 409 V HN 0.494 nan 8.190 nan 0.000 0.449 410 I N -1.499 119.071 120.570 -0.001 0.000 3.444 410 I HA -0.045 4.125 4.170 0.000 0.000 0.287 410 I C 1.907 178.024 176.117 -0.001 0.000 1.302 410 I CA 1.041 62.340 61.300 -0.001 0.000 1.368 410 I CB 0.011 38.011 38.000 -0.001 0.000 1.048 410 I HN 0.197 nan 8.210 nan 0.000 0.487 411 L N 1.130 122.353 121.223 -0.001 0.000 2.357 411 L HA 0.305 4.645 4.340 0.000 0.000 0.211 411 L C 2.644 179.513 176.870 -0.001 0.000 1.075 411 L CA 1.757 56.596 54.840 -0.001 0.000 0.830 411 L CB -0.864 41.195 42.059 -0.001 0.000 0.996 411 L HN 0.344 nan 8.230 nan 0.000 0.467 412 A N -0.251 122.569 122.820 -0.001 0.000 1.898 412 A HA -0.059 4.261 4.320 0.000 0.000 0.216 412 A C 2.463 180.047 177.584 -0.001 0.000 1.181 412 A CA 1.596 53.632 52.037 -0.001 0.000 0.620 412 A CB -0.720 18.279 19.000 -0.001 0.000 0.819 412 A HN 0.394 nan 8.150 nan 0.000 0.442 413 A N -0.222 122.598 122.820 -0.001 0.000 1.859 413 A HA -0.157 4.163 4.320 0.000 0.000 0.217 413 A C 2.030 179.613 177.584 -0.001 0.000 1.198 413 A CA 1.942 53.979 52.037 -0.001 0.000 0.629 413 A CB -0.882 18.118 19.000 -0.001 0.000 0.830 413 A HN 0.465 nan 8.150 nan 0.000 0.446 414 L N -0.326 120.897 121.223 -0.001 0.000 2.054 414 L HA -0.259 4.081 4.340 0.000 0.000 0.220 414 L C 2.442 179.311 176.870 -0.001 0.000 1.081 414 L CA 2.666 57.505 54.840 -0.001 0.000 0.780 414 L CB -0.958 41.101 42.059 -0.001 0.000 0.893 414 L HN 0.593 nan 8.230 nan 0.000 0.438 415 E N -0.246 119.954 120.200 -0.001 0.000 2.106 415 E HA -0.155 4.196 4.350 0.000 0.000 0.192 415 E C 2.075 178.675 176.600 -0.001 0.000 0.984 415 E CA 1.788 58.187 56.400 -0.001 0.000 0.806 415 E CB -0.142 29.558 29.700 -0.001 0.000 0.750 415 E HN 0.423 nan 8.360 nan 0.000 0.458 416 K N -0.077 120.322 120.400 -0.001 0.000 2.525 416 K HA 0.044 4.364 4.320 0.000 0.000 0.192 416 K C 1.427 178.027 176.600 -0.001 0.000 1.029 416 K CA 1.328 57.615 56.287 -0.001 0.000 1.029 416 K CB -0.780 31.720 32.500 -0.001 0.000 0.814 416 K HN 0.316 nan 8.250 nan 0.000 0.503 417 T N -4.836 109.718 114.554 -0.001 0.000 3.460 417 T HA 0.411 4.761 4.350 0.000 0.000 0.304 417 T C 1.069 175.769 174.700 -0.001 0.000 0.991 417 T CA 0.658 62.758 62.100 -0.001 0.000 0.975 417 T CB -0.375 68.493 68.868 -0.001 0.000 1.196 417 T HN 1.248 nan 8.240 nan 0.000 0.490 418 G N 0.916 109.716 108.800 -0.001 0.000 2.323 418 G HA2 0.149 4.109 3.960 0.000 0.000 0.292 418 G HA3 0.149 4.109 3.960 0.000 0.000 0.292 418 G C 1.121 176.021 174.900 -0.000 0.000 1.040 418 G CA 0.215 45.315 45.100 -0.001 0.000 0.942 418 G HN 1.933 nan 8.290 nan 0.000 0.506 419 G N -0.641 108.159 108.800 -0.001 0.000 2.341 419 G HA2 -0.322 3.639 3.960 0.000 0.000 0.292 419 G HA3 -0.322 3.639 3.960 0.000 0.000 0.292 419 G C 0.332 175.232 174.900 -0.000 0.000 1.021 419 G CA 0.764 45.864 45.100 -0.000 0.000 0.905 419 G HN 1.619 nan 8.290 nan 0.000 0.508 420 N N 0.307 119.007 118.700 -0.000 0.000 2.602 420 N HA 0.223 4.963 4.740 0.000 0.000 0.238 420 N C 1.613 177.122 175.510 -0.000 0.000 1.084 420 N CA -0.185 52.864 53.050 -0.000 0.000 0.952 420 N CB 0.272 38.759 38.487 -0.000 0.000 1.244 420 N HN 0.493 nan 8.380 nan 0.000 0.512 421 K N 1.048 121.447 120.400 -0.000 0.000 2.015 421 K HA -0.172 4.148 4.320 0.000 0.000 0.216 421 K C 1.419 178.018 176.600 -0.000 0.000 1.052 421 K CA 2.008 58.294 56.287 -0.000 0.000 0.937 421 K CB -0.276 32.224 32.500 -0.000 0.000 0.719 421 K HN 0.406 nan 8.250 nan 0.000 0.446 422 T N 1.006 115.560 114.554 -0.000 0.000 2.653 422 T HA -0.220 4.130 4.350 0.000 0.000 0.268 422 T C 1.818 176.518 174.700 -0.000 0.000 1.035 422 T CA 1.974 64.073 62.100 -0.000 0.000 1.154 422 T CB -0.230 68.638 68.868 -0.000 0.000 0.862 422 T HN 0.295 nan 8.240 nan 0.000 0.441 423 E N 0.987 121.187 120.200 -0.000 0.000 2.001 423 E HA 0.035 4.386 4.350 0.000 0.000 0.193 423 E C 2.359 178.959 176.600 -0.000 0.000 0.994 423 E CA 1.356 57.756 56.400 -0.000 0.000 0.815 423 E CB -0.829 28.871 29.700 -0.000 0.000 0.770 423 E HN 0.349 nan 8.360 nan 0.000 0.453 424 A N 1.387 124.207 122.820 -0.000 0.000 1.881 424 A HA -0.296 4.024 4.320 0.000 0.000 0.219 424 A C 2.472 180.056 177.584 -0.000 0.000 1.215 424 A CA 3.433 55.470 52.037 -0.000 0.000 0.648 424 A CB -1.625 17.375 19.000 -0.000 0.000 0.832 424 A HN 0.456 nan 8.150 nan 0.000 0.455 425 A N -0.509 122.311 122.820 -0.000 0.000 1.883 425 A HA -0.380 3.940 4.320 0.000 0.000 0.222 425 A C 2.236 179.820 177.584 -0.000 0.000 1.339 425 A CA 3.117 55.154 52.037 -0.000 0.000 0.692 425 A CB -0.947 18.053 19.000 -0.000 0.000 0.845 425 A HN 0.652 nan 8.150 nan 0.000 0.467 426 R N -0.830 119.670 120.500 -0.000 0.000 2.140 426 R HA -0.249 4.091 4.340 0.000 0.000 0.250 426 R C 2.410 178.710 176.300 -0.000 0.000 1.150 426 R CA 2.237 58.337 56.100 -0.000 0.000 0.966 426 R CB -0.309 29.990 30.300 -0.000 0.000 0.869 426 R HN 0.785 nan 8.270 nan 0.000 0.445 427 Q N -0.334 119.465 119.800 -0.000 0.000 2.269 427 Q HA -0.027 4.313 4.340 0.000 0.000 0.201 427 Q C 2.068 178.067 176.000 -0.000 0.000 0.946 427 Q CA 0.796 56.599 55.803 -0.000 0.000 0.877 427 Q CB 0.221 28.959 28.738 -0.000 0.000 0.963 427 Q HN 0.413 nan 8.270 nan 0.000 0.472 428 L N -0.776 120.446 121.223 -0.000 0.000 2.478 428 L HA 0.058 4.398 4.340 0.000 0.000 0.223 428 L C 1.090 177.960 176.870 -0.000 0.000 1.140 428 L CA 0.595 55.435 54.840 -0.000 0.000 0.842 428 L CB -0.025 42.033 42.059 -0.000 0.000 0.953 428 L HN 0.377 nan 8.230 nan 0.000 0.452 429 G N 1.361 110.160 108.800 -0.000 0.000 2.142 429 G HA2 -0.244 3.716 3.960 0.000 0.000 0.225 429 G HA3 -0.244 3.716 3.960 0.000 0.000 0.225 429 G C 0.096 174.996 174.900 -0.000 0.000 1.015 429 G CA 0.323 45.423 45.100 -0.000 0.000 0.716 429 G HN 0.426 nan 8.290 nan 0.000 0.508 430 I N -3.447 117.123 120.570 -0.000 0.000 2.802 430 I HA 0.672 4.842 4.170 0.000 0.000 0.298 430 I C 0.267 176.384 176.117 -0.000 0.000 1.176 430 I CA -1.063 60.237 61.300 -0.000 0.000 1.025 430 I CB 1.594 39.594 38.000 -0.000 0.000 1.243 430 I HN -0.047 nan 8.210 nan 0.000 0.424 431 T N 3.377 117.931 114.554 -0.000 0.000 2.934 431 T HA -0.027 4.323 4.350 0.000 0.000 0.321 431 T C 1.229 175.929 174.700 -0.000 0.000 1.080 431 T CA 0.510 62.609 62.100 -0.000 0.000 1.132 431 T CB 0.619 69.487 68.868 -0.000 0.000 1.039 431 T HN 0.794 nan 8.240 nan 0.000 0.543 432 R N 2.750 123.250 120.500 -0.000 0.000 2.094 432 R HA -0.175 4.165 4.340 0.000 0.000 0.239 432 R C 2.364 178.664 176.300 -0.000 0.000 1.137 432 R CA 2.106 58.206 56.100 -0.000 0.000 0.943 432 R CB -0.249 30.050 30.300 -0.000 0.000 0.850 432 R HN 0.708 nan 8.270 nan 0.000 0.433 433 K N -0.445 119.954 120.400 -0.000 0.000 2.059 433 K HA -0.203 4.117 4.320 0.000 0.000 0.212 433 K C 1.833 178.433 176.600 -0.000 0.000 1.050 433 K CA 2.276 58.563 56.287 -0.000 0.000 0.927 433 K CB -0.394 32.106 32.500 -0.000 0.000 0.714 433 K HN 0.257 nan 8.250 nan 0.000 0.447 434 T N 2.285 116.839 114.554 -0.000 0.000 2.580 434 T HA -0.200 4.150 4.350 0.000 0.000 0.265 434 T C 1.758 176.458 174.700 -0.000 0.000 1.063 434 T CA 1.669 63.769 62.100 -0.000 0.000 1.170 434 T CB -0.368 68.499 68.868 -0.000 0.000 0.863 434 T HN 0.414 nan 8.240 nan 0.000 0.418 435 L N 0.681 121.904 121.223 -0.000 0.000 2.034 435 L HA -0.165 4.175 4.340 0.000 0.000 0.217 435 L C 2.368 179.238 176.870 -0.000 0.000 1.077 435 L CA 1.654 56.494 54.840 -0.000 0.000 0.769 435 L CB -0.469 41.590 42.059 -0.000 0.000 0.890 435 L HN 0.322 nan 8.230 nan 0.000 0.435 436 L N -0.299 120.924 121.223 -0.000 0.000 2.129 436 L HA -0.246 4.094 4.340 0.000 0.000 0.212 436 L C 2.739 179.609 176.870 -0.000 0.000 1.087 436 L CA 1.287 56.127 54.840 -0.000 0.000 0.757 436 L CB -0.691 41.368 42.059 -0.000 0.000 0.896 436 L HN 0.494 nan 8.230 nan 0.000 0.434 437 A N -0.398 122.422 122.820 -0.000 0.000 1.861 437 A HA -0.128 4.192 4.320 0.000 0.000 0.212 437 A C 2.202 179.786 177.584 -0.000 0.000 1.199 437 A CA 0.820 52.857 52.037 -0.000 0.000 0.613 437 A CB -0.252 18.748 19.000 -0.000 0.000 0.846 437 A HN 0.204 nan 8.150 nan 0.000 0.446 438 K N -0.499 119.900 120.400 -0.000 0.000 2.293 438 K HA -0.165 4.155 4.320 0.000 0.000 0.204 438 K C 0.609 177.209 176.600 -0.000 0.000 1.045 438 K CA 1.549 57.836 56.287 -0.000 0.000 0.933 438 K CB -0.354 32.145 32.500 -0.000 0.000 0.736 438 K HN 0.586 nan 8.250 nan 0.000 0.463 439 L N -3.420 117.802 121.223 -0.000 0.000 3.110 439 L HA 0.325 4.665 4.340 0.000 0.000 0.266 439 L C 0.122 176.992 176.870 -0.000 0.000 1.257 439 L CA 0.118 54.958 54.840 -0.000 0.000 1.038 439 L CB 0.957 43.015 42.059 -0.000 0.000 1.395 439 L HN -0.261 nan 8.230 nan 0.000 0.566 440 S N -0.284 115.416 115.700 -0.000 0.000 2.751 440 S HA 0.426 4.896 4.470 0.000 0.000 0.247 440 S C 0.586 175.186 174.600 -0.000 0.000 1.103 440 S CA -0.604 57.596 58.200 -0.000 0.000 1.090 440 S CB 0.270 63.470 63.200 -0.000 0.000 0.928 440 S HN 0.373 nan 8.310 nan 0.000 0.502 441 R N 0.000 120.500 120.500 -0.000 0.000 2.786 441 R HA 0.000 4.340 4.340 0.000 0.000 0.208 441 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 441 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 441 R HN 0.000 nan 8.270 nan 0.000 0.535