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 3dxm_1_B DATA FIRST_RESID 154 DATA SEQUENCE GVVVDSGDGV THICPVYEGF SLPHLTRRLD IAGRDITRYL IKLLLLRGYA DATA SEQUENCE FNHSADFETV RMIKEKLCYV GYNIEQEQKL ALETTVLVES YTLPDGRIIK DATA SEQUENCE VGGERFEAPE ALFQPHLINV EGVGVAELLF NTIQAADIDT RSEFYKHIVL DATA SEQUENCE SGGSTMYPGL PSRLERELKQ LYLERVLKGD VEKLSKFKIR IEDPPR 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 154 G HA2 0.000 nan 3.960 nan 0.000 0.244 154 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 154 G C 0.000 174.950 174.900 0.083 0.000 0.946 154 G CA 0.000 45.329 45.100 0.382 0.000 0.502 155 V N -0.555 119.237 119.914 -0.203 0.000 2.839 155 V HA 0.081 4.202 4.120 0.002 0.000 0.296 155 V C 0.568 176.627 176.094 -0.058 0.000 1.239 155 V CA 0.272 62.431 62.300 -0.236 0.000 1.349 155 V CB 0.564 32.219 31.823 -0.281 0.000 0.852 155 V HN 0.767 nan 8.190 nan 0.000 0.504 156 V N 5.752 125.631 119.914 -0.058 0.000 2.313 156 V HA 0.154 4.276 4.120 0.002 0.000 0.262 156 V C -0.018 176.073 176.094 -0.006 0.000 1.011 156 V CA -0.542 61.751 62.300 -0.013 0.000 0.858 156 V CB 1.292 33.109 31.823 -0.009 0.000 1.104 156 V HN 0.704 nan 8.190 nan 0.000 0.456 157 V N 2.824 122.742 119.914 0.005 0.000 2.452 157 V HA 0.043 4.164 4.120 0.002 0.000 0.286 157 V C 0.425 176.533 176.094 0.022 0.000 0.995 157 V CA 0.728 63.038 62.300 0.016 0.000 1.116 157 V CB 0.219 32.058 31.823 0.026 0.000 0.954 157 V HN 0.790 nan 8.190 nan 0.000 0.473 158 D N 3.707 124.127 120.400 0.033 0.000 2.498 158 D HA 0.507 5.148 4.640 0.002 0.000 0.247 158 D C -0.926 175.381 176.300 0.011 0.000 1.070 158 D CA -0.189 53.832 54.000 0.034 0.000 0.842 158 D CB 2.201 43.038 40.800 0.061 0.000 1.361 158 D HN 0.543 nan 8.370 nan 0.000 0.484 159 S N 1.921 117.615 115.700 -0.010 0.000 2.614 159 S HA 0.703 5.174 4.470 0.002 0.000 0.275 159 S C -0.364 174.216 174.600 -0.033 0.000 1.161 159 S CA -0.454 57.722 58.200 -0.038 0.000 0.969 159 S CB 1.205 64.387 63.200 -0.029 0.000 1.059 159 S HN 0.571 nan 8.310 nan 0.000 0.482 160 G N 1.925 110.700 108.800 -0.041 0.000 3.119 160 G HA2 0.447 4.408 3.960 0.002 0.000 0.206 160 G HA3 0.447 4.408 3.960 0.002 0.000 0.206 160 G C -0.627 174.266 174.900 -0.012 0.000 1.313 160 G CA -0.550 44.536 45.100 -0.024 0.000 1.010 160 G HN 0.601 nan 8.290 nan 0.000 0.578 161 D N -0.695 119.707 120.400 0.003 0.000 2.336 161 D HA 0.210 4.851 4.640 0.002 0.000 0.229 161 D C 1.690 178.004 176.300 0.022 0.000 1.061 161 D CA 0.999 55.015 54.000 0.027 0.000 0.875 161 D CB 0.610 41.433 40.800 0.040 0.000 0.904 161 D HN 0.370 nan 8.370 nan 0.000 0.525 162 G N -0.926 107.871 108.800 -0.005 0.000 2.868 162 G HA2 0.324 4.285 3.960 0.002 0.000 0.201 162 G HA3 0.324 4.285 3.960 0.002 0.000 0.201 162 G C 0.089 174.958 174.900 -0.051 0.000 1.130 162 G CA 0.122 45.212 45.100 -0.017 0.000 0.777 162 G HN 0.192 nan 8.290 nan 0.000 0.680 163 V N -0.287 119.566 119.914 -0.101 0.000 3.232 163 V HA 0.691 4.812 4.120 0.002 0.000 0.303 163 V C -1.267 174.662 176.094 -0.275 0.000 1.311 163 V CA -0.466 61.721 62.300 -0.188 0.000 1.061 163 V CB 2.056 33.729 31.823 -0.251 0.000 1.085 163 V HN 0.232 nan 8.190 nan 0.000 0.447 164 T N 2.053 116.420 114.554 -0.312 0.000 2.888 164 T HA 0.724 5.075 4.350 0.002 0.000 0.284 164 T C -1.317 173.168 174.700 -0.359 0.000 1.017 164 T CA -0.208 61.736 62.100 -0.258 0.000 1.022 164 T CB 0.988 69.777 68.868 -0.132 0.000 1.013 164 T HN 0.785 nan 8.240 nan 0.000 0.465 165 H N 0.352 119.405 119.070 -0.030 0.000 2.865 165 H HA 0.494 5.051 4.556 0.002 0.000 0.362 165 H C -0.794 174.507 175.328 -0.045 0.000 1.114 165 H CA -0.797 55.228 56.048 -0.038 0.000 1.208 165 H CB 1.650 31.388 29.762 -0.038 0.000 1.727 165 H HN 0.390 nan 8.280 nan 0.000 0.534 166 I N 3.514 124.135 120.570 0.085 0.000 2.460 166 I HA 0.196 4.367 4.170 0.002 0.000 0.277 166 I C -0.579 175.504 176.117 -0.057 0.000 1.057 166 I CA -0.440 60.860 61.300 0.001 0.000 1.179 166 I CB 0.426 38.420 38.000 -0.010 0.000 1.329 166 I HN 0.528 nan 8.210 nan 0.000 0.478 167 C N 6.235 125.485 119.300 -0.083 0.000 2.246 167 C HA 0.407 4.868 4.460 0.002 0.000 0.329 167 C C -2.262 172.612 174.990 -0.194 0.000 1.221 167 C CA -1.794 57.135 59.018 -0.149 0.000 1.697 167 C CB -0.369 27.276 27.740 -0.158 0.000 2.312 167 C HN 0.395 nan 8.230 nan 0.000 0.509 168 P HA 0.400 nan 4.420 nan 0.000 0.281 168 P C -0.571 176.629 177.300 -0.167 0.000 1.252 168 P CA 0.068 62.969 63.100 -0.332 0.000 0.778 168 P CB 0.891 32.363 31.700 -0.380 0.000 0.895 169 V N 4.686 124.585 119.914 -0.026 0.000 2.656 169 V HA 0.371 4.492 4.120 0.002 0.000 0.307 169 V C -1.007 175.286 176.094 0.332 0.000 1.051 169 V CA -0.613 61.727 62.300 0.067 0.000 0.893 169 V CB 1.865 33.681 31.823 -0.011 0.000 0.999 169 V HN 0.380 nan 8.190 nan 0.000 0.426 170 Y N 3.570 123.931 120.300 0.102 0.000 2.393 170 Y HA 0.391 4.942 4.550 0.002 0.000 0.341 170 Y C 1.377 177.318 175.900 0.069 0.000 0.988 170 Y CA -1.211 56.946 58.100 0.095 0.000 1.078 170 Y CB 1.378 39.886 38.460 0.079 0.000 1.203 170 Y HN 0.941 nan 8.280 nan 0.000 0.453 171 E N 2.197 122.218 120.200 -0.299 0.000 3.143 171 E HA -0.420 3.931 4.350 0.002 0.000 0.259 171 E C 1.684 178.257 176.600 -0.046 0.000 0.974 171 E CA 2.037 58.294 56.400 -0.239 0.000 1.610 171 E CB -1.377 28.096 29.700 -0.379 0.000 1.596 171 E HN 0.857 nan 8.360 nan 0.000 0.390 172 G N 1.565 110.363 108.800 -0.003 0.000 2.545 172 G HA2 -0.012 3.949 3.960 0.002 0.000 0.217 172 G HA3 -0.012 3.949 3.960 0.002 0.000 0.217 172 G C 0.677 175.711 174.900 0.223 0.000 1.218 172 G CA 1.521 46.682 45.100 0.101 0.000 0.787 172 G HN 0.316 nan 8.290 nan 0.000 0.571 173 F N -0.972 119.003 119.950 0.042 0.000 2.831 173 F HA 0.521 5.049 4.527 0.002 0.000 0.318 173 F C -0.171 175.670 175.800 0.070 0.000 1.174 173 F CA -0.765 57.263 58.000 0.046 0.000 0.918 173 F CB 1.027 40.048 39.000 0.035 0.000 1.364 173 F HN 0.249 nan 8.300 nan 0.000 0.475 174 S N 1.910 116.954 115.700 -1.094 0.000 2.652 174 S HA 0.783 5.254 4.470 0.002 0.000 0.270 174 S C -0.906 173.474 174.600 -0.366 0.000 1.243 174 S CA -0.564 57.229 58.200 -0.679 0.000 0.999 174 S CB 1.276 63.993 63.200 -0.806 0.000 0.973 174 S HN 0.802 nan 8.310 nan 0.000 0.544 175 L N -1.881 119.178 121.223 -0.273 0.000 2.427 175 L HA 0.508 4.849 4.340 0.002 0.000 0.264 175 L C -2.680 173.983 176.870 -0.346 0.000 0.989 175 L CA -2.190 52.478 54.840 -0.287 0.000 0.865 175 L CB 1.322 43.114 42.059 -0.445 0.000 1.209 175 L HN 0.323 nan 8.230 nan 0.000 0.430 176 P HA -0.227 nan 4.420 nan 0.000 0.217 176 P C 0.068 177.307 177.300 -0.102 0.000 1.158 176 P CA 1.624 64.658 63.100 -0.110 0.000 0.887 176 P CB -0.210 31.483 31.700 -0.011 0.000 0.792 177 H N -1.211 117.846 119.070 -0.020 0.000 2.929 177 H HA 0.304 4.862 4.556 0.002 0.000 0.317 177 H C 0.634 175.943 175.328 -0.032 0.000 1.031 177 H CA -0.187 55.849 56.048 -0.021 0.000 1.466 177 H CB -0.357 29.397 29.762 -0.012 0.000 1.482 177 H HN -0.008 nan 8.280 nan 0.000 0.561 178 L N 1.063 122.265 121.223 -0.035 0.000 3.842 178 L HA -0.186 4.155 4.340 0.002 0.000 0.420 178 L C -0.576 176.222 176.870 -0.121 0.000 0.809 178 L CA 0.820 55.612 54.840 -0.080 0.000 2.116 178 L CB -1.628 40.350 42.059 -0.135 0.000 1.478 178 L HN 0.810 nan 8.230 nan 0.000 0.551 179 T N 1.422 115.911 114.554 -0.109 0.000 2.758 179 T HA 0.646 4.997 4.350 0.002 0.000 0.285 179 T C 0.000 174.672 174.700 -0.047 0.000 0.981 179 T CA -0.400 61.638 62.100 -0.104 0.000 0.965 179 T CB 1.712 70.496 68.868 -0.140 0.000 0.927 179 T HN 0.111 nan 8.240 nan 0.000 0.448 180 R N 2.004 122.493 120.500 -0.018 0.000 2.807 180 R HA 0.656 4.997 4.340 0.002 0.000 0.276 180 R C -0.387 175.964 176.300 0.085 0.000 0.979 180 R CA -1.098 55.016 56.100 0.024 0.000 0.928 180 R CB 2.329 32.637 30.300 0.014 0.000 1.191 180 R HN 0.439 nan 8.270 nan 0.000 0.471 181 R N 1.234 121.794 120.500 0.101 0.000 2.664 181 R HA 0.472 4.813 4.340 0.002 0.000 0.286 181 R C -0.750 175.556 176.300 0.010 0.000 0.967 181 R CA -0.901 55.270 56.100 0.119 0.000 0.933 181 R CB 1.591 31.983 30.300 0.153 0.000 1.146 181 R HN 0.299 nan 8.270 nan 0.000 0.468 182 L N 1.897 123.089 121.223 -0.052 0.000 2.307 182 L HA 0.241 4.583 4.340 0.002 0.000 0.284 182 L C -0.240 176.585 176.870 -0.076 0.000 1.023 182 L CA -0.464 54.340 54.840 -0.061 0.000 0.810 182 L CB 1.713 43.725 42.059 -0.079 0.000 1.231 182 L HN 0.618 nan 8.230 nan 0.000 0.423 183 D N 3.591 123.959 120.400 -0.054 0.000 2.346 183 D HA 0.137 4.778 4.640 0.002 0.000 0.248 183 D C -0.298 175.971 176.300 -0.053 0.000 1.173 183 D CA 0.549 54.520 54.000 -0.049 0.000 0.878 183 D CB -0.170 40.610 40.800 -0.032 0.000 0.919 183 D HN 0.201 nan 8.370 nan 0.000 0.513 184 I N -0.663 119.868 120.570 -0.065 0.000 2.534 184 I HA 0.637 4.808 4.170 0.002 0.000 0.288 184 I C -1.318 174.770 176.117 -0.049 0.000 1.077 184 I CA -0.749 60.517 61.300 -0.057 0.000 1.051 184 I CB 1.485 39.440 38.000 -0.075 0.000 1.234 184 I HN -0.116 nan 8.210 nan 0.000 0.425 185 A N 4.548 127.358 122.820 -0.018 0.000 2.533 185 A HA 0.717 5.038 4.320 0.002 0.000 0.293 185 A C 0.909 178.523 177.584 0.050 0.000 1.228 185 A CA -0.255 51.783 52.037 0.002 0.000 0.689 185 A CB 0.221 19.206 19.000 -0.024 0.000 1.303 185 A HN 1.148 nan 8.150 nan 0.000 0.444 186 G N 0.064 108.902 108.800 0.064 0.000 2.624 186 G HA2 -0.309 3.653 3.960 0.002 0.000 0.221 186 G HA3 -0.309 3.653 3.960 0.002 0.000 0.221 186 G C 1.361 176.326 174.900 0.109 0.000 1.169 186 G CA 1.642 46.797 45.100 0.092 0.000 0.771 186 G HN 0.778 nan 8.290 nan 0.000 0.598 187 R N 0.255 120.835 120.500 0.133 0.000 2.096 187 R HA -0.046 4.295 4.340 0.002 0.000 0.235 187 R C 2.246 178.678 176.300 0.220 0.000 1.127 187 R CA 1.385 57.630 56.100 0.242 0.000 0.968 187 R CB -0.314 30.114 30.300 0.213 0.000 0.861 187 R HN 0.384 nan 8.270 nan 0.000 0.440 188 D N 0.651 121.128 120.400 0.128 0.000 2.178 188 D HA -0.118 4.523 4.640 0.002 0.000 0.202 188 D C 1.923 178.288 176.300 0.108 0.000 0.974 188 D CA 1.083 55.144 54.000 0.101 0.000 0.841 188 D CB -0.025 40.797 40.800 0.037 0.000 0.953 188 D HN 0.282 nan 8.370 nan 0.000 0.478 189 I N 1.003 121.630 120.570 0.095 0.000 2.353 189 I HA -0.180 3.991 4.170 0.002 0.000 0.248 189 I C 2.355 178.499 176.117 0.044 0.000 1.119 189 I CA 0.886 62.241 61.300 0.092 0.000 1.417 189 I CB -0.310 37.741 38.000 0.086 0.000 1.078 189 I HN -0.090 nan 8.210 nan 0.000 0.421 190 T N 0.376 114.926 114.554 -0.007 0.000 2.788 190 T HA -0.189 4.162 4.350 0.002 0.000 0.268 190 T C 2.031 176.643 174.700 -0.145 0.000 1.044 190 T CA 1.234 63.219 62.100 -0.192 0.000 1.139 190 T CB -0.246 68.357 68.868 -0.442 0.000 0.867 190 T HN 0.294 nan 8.240 nan 0.000 0.454 191 R N -0.467 120.079 120.500 0.077 0.000 2.075 191 R HA -0.109 4.232 4.340 0.002 0.000 0.232 191 R C 2.312 178.718 176.300 0.177 0.000 1.126 191 R CA 1.181 57.398 56.100 0.194 0.000 0.963 191 R CB -0.404 30.076 30.300 0.300 0.000 0.858 191 R HN 0.371 nan 8.270 nan 0.000 0.435 192 Y N 1.076 121.379 120.300 0.006 0.000 2.224 192 Y HA -0.191 4.360 4.550 0.002 0.000 0.289 192 Y C 1.828 177.692 175.900 -0.061 0.000 1.146 192 Y CA 1.137 59.225 58.100 -0.020 0.000 1.182 192 Y CB -0.450 37.984 38.460 -0.044 0.000 0.983 192 Y HN 0.136 nan 8.280 nan 0.000 0.524 193 L N 0.214 121.368 121.223 -0.116 0.000 2.083 193 L HA -0.177 4.164 4.340 0.002 0.000 0.209 193 L C 2.238 178.991 176.870 -0.195 0.000 1.083 193 L CA 1.654 56.346 54.840 -0.247 0.000 0.752 193 L CB -0.842 41.074 42.059 -0.239 0.000 0.899 193 L HN 0.275 nan 8.230 nan 0.000 0.433 194 I N -0.508 119.969 120.570 -0.156 0.000 2.226 194 I HA -0.330 3.841 4.170 0.002 0.000 0.245 194 I C 2.565 178.658 176.117 -0.040 0.000 1.100 194 I CA 1.604 62.825 61.300 -0.131 0.000 1.374 194 I CB -0.409 37.428 38.000 -0.272 0.000 1.057 194 I HN 0.334 nan 8.210 nan 0.000 0.413 195 K N 1.376 121.777 120.400 0.001 0.000 2.057 195 K HA -0.158 4.163 4.320 0.002 0.000 0.206 195 K C 2.188 178.766 176.600 -0.036 0.000 1.050 195 K CA 1.280 57.598 56.287 0.052 0.000 0.935 195 K CB -0.026 32.569 32.500 0.159 0.000 0.715 195 K HN 0.259 nan 8.250 nan 0.000 0.439 196 L N 0.947 122.065 121.223 -0.174 0.000 2.046 196 L HA -0.175 4.166 4.340 0.002 0.000 0.208 196 L C 2.383 179.194 176.870 -0.098 0.000 1.077 196 L CA 0.952 55.657 54.840 -0.223 0.000 0.747 196 L CB -0.325 41.481 42.059 -0.422 0.000 0.896 196 L HN 0.218 nan 8.230 nan 0.000 0.432 197 L N -0.692 120.512 121.223 -0.032 0.000 2.141 197 L HA -0.212 4.129 4.340 0.002 0.000 0.209 197 L C 2.518 179.463 176.870 0.124 0.000 1.094 197 L CA 0.544 55.456 54.840 0.121 0.000 0.763 197 L CB -0.382 41.823 42.059 0.243 0.000 0.908 197 L HN 0.274 nan 8.230 nan 0.000 0.437 198 L N -0.012 121.252 121.223 0.068 0.000 2.083 198 L HA -0.181 4.160 4.340 0.002 0.000 0.209 198 L C 2.198 179.056 176.870 -0.020 0.000 1.083 198 L CA 1.731 56.589 54.840 0.030 0.000 0.752 198 L CB -0.351 41.735 42.059 0.045 0.000 0.899 198 L HN 0.129 nan 8.230 nan 0.000 0.433 199 L N -0.862 120.347 121.223 -0.024 0.000 2.376 199 L HA -0.058 4.283 4.340 0.002 0.000 0.219 199 L C 2.278 179.104 176.870 -0.073 0.000 1.133 199 L CA 0.437 55.251 54.840 -0.043 0.000 0.816 199 L CB -0.584 41.451 42.059 -0.041 0.000 0.933 199 L HN 0.239 nan 8.230 nan 0.000 0.449 200 R N 0.201 120.654 120.500 -0.079 0.000 2.297 200 R HA 0.110 4.451 4.340 0.002 0.000 0.197 200 R C 1.213 177.318 176.300 -0.324 0.000 0.943 200 R CA 0.802 56.823 56.100 -0.132 0.000 1.038 200 R CB 0.461 30.747 30.300 -0.022 0.000 0.957 200 R HN 0.454 nan 8.270 nan 0.000 0.484 201 G N 0.248 108.874 108.800 -0.291 0.000 2.163 201 G HA2 -0.241 3.720 3.960 0.002 0.000 0.213 201 G HA3 -0.241 3.720 3.960 0.002 0.000 0.213 201 G C -0.549 174.065 174.900 -0.478 0.000 0.991 201 G CA -0.451 44.416 45.100 -0.388 0.000 0.653 201 G HN 0.237 nan 8.290 nan 0.000 0.518 202 Y N 0.900 121.122 120.300 -0.131 0.000 2.417 202 Y HA 0.657 5.208 4.550 0.002 0.000 0.336 202 Y C 0.621 176.323 175.900 -0.330 0.000 0.961 202 Y CA -0.889 57.036 58.100 -0.291 0.000 1.215 202 Y CB 1.563 39.868 38.460 -0.259 0.000 1.120 202 Y HN 0.436 nan 8.280 nan 0.000 0.499 203 A N 5.107 127.800 122.820 -0.211 0.000 2.798 203 A HA 0.502 4.823 4.320 0.002 0.000 0.316 203 A C -0.928 176.545 177.584 -0.184 0.000 1.506 203 A CA -0.320 51.638 52.037 -0.132 0.000 1.162 203 A CB -0.953 18.003 19.000 -0.073 0.000 1.138 203 A HN 0.542 nan 8.150 nan 0.000 0.532 204 F N 1.179 121.136 119.950 0.011 0.000 2.396 204 F HA 0.255 4.782 4.527 0.001 0.000 0.343 204 F C 0.840 176.626 175.800 -0.022 0.000 1.104 204 F CA -0.441 57.548 58.000 -0.018 0.000 1.161 204 F CB 1.043 39.999 39.000 -0.072 0.000 1.146 204 F HN 0.631 nan 8.300 nan 0.000 0.522 205 N N 2.199 121.025 118.700 0.208 0.000 2.470 205 N HA -0.001 4.740 4.740 0.002 0.000 0.268 205 N C 1.268 176.889 175.510 0.184 0.000 1.136 205 N CA 0.089 53.246 53.050 0.177 0.000 0.961 205 N CB 0.376 38.952 38.487 0.150 0.000 1.067 205 N HN 0.528 nan 8.380 nan 0.000 0.468 206 H N 1.454 120.622 119.070 0.164 0.000 2.431 206 H HA -0.128 4.429 4.556 0.002 0.000 0.297 206 H C 0.888 176.344 175.328 0.215 0.000 1.115 206 H CA 1.695 57.865 56.048 0.203 0.000 1.277 206 H CB 0.439 30.289 29.762 0.146 0.000 1.372 206 H HN 0.513 nan 8.280 nan 0.000 0.516 207 S N -0.210 115.634 115.700 0.240 0.000 2.433 207 S HA 0.120 4.591 4.470 0.002 0.000 0.216 207 S C 2.451 177.141 174.600 0.150 0.000 1.031 207 S CA 0.357 58.646 58.200 0.149 0.000 0.931 207 S CB -0.176 63.077 63.200 0.087 0.000 0.875 207 S HN 0.458 nan 8.310 nan 0.000 0.553 208 A N 1.892 124.791 122.820 0.131 0.000 1.986 208 A HA -0.161 4.160 4.320 0.002 0.000 0.220 208 A C 1.177 178.838 177.584 0.127 0.000 1.171 208 A CA 1.795 53.901 52.037 0.115 0.000 0.640 208 A CB -0.405 18.658 19.000 0.104 0.000 0.811 208 A HN 0.455 nan 8.150 nan 0.000 0.451 209 D N -2.479 118.010 120.400 0.148 0.000 2.479 209 D HA 0.151 4.792 4.640 0.002 0.000 0.218 209 D C 0.859 177.164 176.300 0.009 0.000 1.177 209 D CA -0.317 53.741 54.000 0.097 0.000 0.830 209 D CB -0.040 40.872 40.800 0.187 0.000 1.014 209 D HN 0.386 nan 8.370 nan 0.000 0.503 210 F N 2.506 122.430 119.950 -0.043 0.000 2.095 210 F HA -0.213 4.315 4.527 0.001 0.000 0.298 210 F C 2.203 177.951 175.800 -0.086 0.000 1.104 210 F CA 1.525 59.485 58.000 -0.067 0.000 1.232 210 F CB 0.407 39.398 39.000 -0.014 0.000 0.987 210 F HN -0.186 nan 8.300 nan 0.000 0.475 211 E N -0.431 119.822 120.200 0.088 0.000 2.106 211 E HA -0.139 4.212 4.350 0.002 0.000 0.192 211 E C 2.261 178.798 176.600 -0.105 0.000 0.984 211 E CA 1.640 58.046 56.400 0.010 0.000 0.806 211 E CB -0.799 28.939 29.700 0.065 0.000 0.750 211 E HN 0.383 nan 8.360 nan 0.000 0.458 212 T N 1.000 115.476 114.554 -0.129 0.000 2.708 212 T HA -0.088 4.263 4.350 0.002 0.000 0.266 212 T C 2.097 176.570 174.700 -0.379 0.000 1.037 212 T CA 1.277 63.269 62.100 -0.180 0.000 1.146 212 T CB -0.200 68.572 68.868 -0.160 0.000 0.865 212 T HN -0.012 nan 8.240 nan 0.000 0.435 213 V N 1.525 121.115 119.914 -0.540 0.000 2.626 213 V HA -0.082 4.039 4.120 0.002 0.000 0.252 213 V C 2.519 178.311 176.094 -0.504 0.000 1.067 213 V CA 1.342 63.252 62.300 -0.649 0.000 1.081 213 V CB -0.682 30.724 31.823 -0.696 0.000 0.686 213 V HN 0.362 nan 8.190 nan 0.000 0.468 214 R N -0.018 120.216 120.500 -0.444 0.000 2.073 214 R HA -0.088 4.253 4.340 0.002 0.000 0.229 214 R C 2.272 178.452 176.300 -0.200 0.000 1.120 214 R CA 1.552 57.459 56.100 -0.321 0.000 0.967 214 R CB -0.182 29.976 30.300 -0.236 0.000 0.862 214 R HN 0.398 nan 8.270 nan 0.000 0.436 215 M N 0.204 119.702 119.600 -0.169 0.000 2.229 215 M HA -0.117 4.364 4.480 0.002 0.000 0.264 215 M C 2.158 178.377 176.300 -0.134 0.000 1.063 215 M CA 1.418 56.675 55.300 -0.072 0.000 1.114 215 M CB -0.094 32.524 32.600 0.030 0.000 1.387 215 M HN 0.188 nan 8.290 nan 0.000 0.420 216 I N 0.052 120.381 120.570 -0.401 0.000 2.226 216 I HA -0.311 3.860 4.170 0.002 0.000 0.245 216 I C 2.583 178.510 176.117 -0.318 0.000 1.100 216 I CA 1.285 62.182 61.300 -0.672 0.000 1.374 216 I CB -0.491 36.984 38.000 -0.875 0.000 1.057 216 I HN 0.315 nan 8.210 nan 0.000 0.413 217 K N 1.396 121.648 120.400 -0.246 0.000 2.009 217 K HA -0.232 4.089 4.320 0.002 0.000 0.210 217 K C 1.961 178.563 176.600 0.002 0.000 1.049 217 K CA 1.822 58.041 56.287 -0.115 0.000 0.929 217 K CB -0.079 32.358 32.500 -0.104 0.000 0.714 217 K HN 0.312 nan 8.250 nan 0.000 0.440 218 E N 0.285 120.480 120.200 -0.009 0.000 2.118 218 E HA -0.213 4.138 4.350 0.002 0.000 0.195 218 E C 2.093 178.725 176.600 0.053 0.000 0.992 218 E CA 1.215 57.632 56.400 0.028 0.000 0.804 218 E CB 0.041 29.740 29.700 -0.002 0.000 0.741 218 E HN 0.284 nan 8.360 nan 0.000 0.458 219 K N 0.166 120.596 120.400 0.051 0.000 2.076 219 K HA -0.094 4.227 4.320 0.002 0.000 0.204 219 K C 1.577 178.235 176.600 0.097 0.000 1.051 219 K CA 0.736 57.076 56.287 0.088 0.000 0.949 219 K CB 0.280 32.877 32.500 0.161 0.000 0.726 219 K HN 0.006 nan 8.250 nan 0.000 0.443 220 L N 0.540 121.808 121.223 0.074 0.000 2.470 220 L HA 0.165 4.506 4.340 0.002 0.000 0.219 220 L C 0.611 177.581 176.870 0.167 0.000 1.071 220 L CA 0.264 55.166 54.840 0.103 0.000 0.850 220 L CB -0.326 41.764 42.059 0.051 0.000 1.040 220 L HN 0.121 nan 8.230 nan 0.000 0.475 221 C N 0.787 120.162 119.300 0.125 0.000 2.676 221 C HA 0.314 4.775 4.460 0.002 0.000 0.416 221 C C 0.349 175.521 174.990 0.303 0.000 1.299 221 C CA -0.272 58.821 59.018 0.124 0.000 2.048 221 C CB -1.125 26.649 27.740 0.056 0.000 2.713 221 C HN 0.491 nan 8.230 nan 0.000 0.624 222 Y N -0.530 119.807 120.300 0.063 0.000 2.744 222 Y HA 0.723 5.274 4.550 0.002 0.000 0.330 222 Y C -1.204 174.708 175.900 0.020 0.000 1.263 222 Y CA -1.392 56.772 58.100 0.107 0.000 1.065 222 Y CB 0.547 39.081 38.460 0.123 0.000 1.306 222 Y HN 0.235 nan 8.280 nan 0.000 0.459 223 V N 2.361 122.435 119.914 0.267 0.000 2.370 223 V HA 0.631 4.752 4.120 0.002 0.000 0.283 223 V C 0.625 176.834 176.094 0.192 0.000 1.023 223 V CA -0.247 62.129 62.300 0.127 0.000 0.857 223 V CB 0.893 32.840 31.823 0.206 0.000 0.985 223 V HN 1.074 nan 8.190 nan 0.000 0.443 224 G N 2.388 111.203 108.800 0.025 0.000 2.491 224 G HA2 0.139 4.100 3.960 0.002 0.000 0.242 224 G HA3 0.139 4.100 3.960 0.002 0.000 0.242 224 G C 0.041 174.934 174.900 -0.010 0.000 1.266 224 G CA 0.147 45.245 45.100 -0.004 0.000 0.844 224 G HN 0.750 nan 8.290 nan 0.000 0.571 225 Y N 1.572 121.811 120.300 -0.102 0.000 2.266 225 Y HA 0.171 4.722 4.550 0.002 0.000 0.294 225 Y C 0.985 176.795 175.900 -0.150 0.000 1.127 225 Y CA 0.809 58.837 58.100 -0.120 0.000 1.140 225 Y CB 0.627 39.039 38.460 -0.078 0.000 1.071 225 Y HN 0.476 nan 8.280 nan 0.000 0.525 226 N N 1.051 119.675 118.700 -0.126 0.000 2.623 226 N HA 0.141 4.882 4.740 0.002 0.000 0.256 226 N C 0.484 175.889 175.510 -0.174 0.000 1.045 226 N CA -0.048 52.884 53.050 -0.196 0.000 0.863 226 N CB 0.497 38.931 38.487 -0.089 0.000 1.182 226 N HN 0.201 nan 8.380 nan 0.000 0.523 227 I N 1.830 122.287 120.570 -0.187 0.000 2.248 227 I HA -0.254 3.917 4.170 0.002 0.000 0.248 227 I C 2.063 178.103 176.117 -0.129 0.000 1.107 227 I CA 1.208 62.406 61.300 -0.170 0.000 1.373 227 I CB -0.661 37.299 38.000 -0.068 0.000 1.055 227 I HN 0.681 nan 8.210 nan 0.000 0.418 228 E N 0.344 120.490 120.200 -0.089 0.000 2.085 228 E HA -0.299 4.052 4.350 0.002 0.000 0.194 228 E C 2.176 178.739 176.600 -0.062 0.000 0.994 228 E CA 1.449 57.818 56.400 -0.053 0.000 0.801 228 E CB 0.084 29.758 29.700 -0.043 0.000 0.743 228 E HN 0.357 nan 8.360 nan 0.000 0.453 229 Q N 0.296 120.046 119.800 -0.084 0.000 2.123 229 Q HA -0.131 4.210 4.340 0.002 0.000 0.199 229 Q C 1.868 177.793 176.000 -0.125 0.000 0.966 229 Q CA 1.300 57.059 55.803 -0.073 0.000 0.845 229 Q CB 0.133 28.844 28.738 -0.046 0.000 0.907 229 Q HN 0.227 nan 8.270 nan 0.000 0.439 230 E N -0.099 119.940 120.200 -0.268 0.000 2.051 230 E HA -0.190 4.161 4.350 0.002 0.000 0.192 230 E C 1.910 178.323 176.600 -0.311 0.000 0.991 230 E CA 0.936 57.008 56.400 -0.546 0.000 0.799 230 E CB -0.072 28.803 29.700 -1.374 0.000 0.748 230 E HN 0.402 nan 8.360 nan 0.000 0.449 231 Q N 0.782 120.511 119.800 -0.117 0.000 2.124 231 Q HA -0.099 4.242 4.340 0.002 0.000 0.202 231 Q C 2.045 178.102 176.000 0.094 0.000 0.977 231 Q CA 1.074 56.967 55.803 0.150 0.000 0.850 231 Q CB -0.155 28.663 28.738 0.132 0.000 0.901 231 Q HN 0.256 nan 8.270 nan 0.000 0.429 232 K N 0.093 120.510 120.400 0.028 0.000 2.057 232 K HA -0.046 4.275 4.320 0.002 0.000 0.206 232 K C 2.227 178.852 176.600 0.041 0.000 1.050 232 K CA 0.710 57.014 56.287 0.028 0.000 0.935 232 K CB -0.088 32.416 32.500 0.007 0.000 0.715 232 K HN 0.137 nan 8.250 nan 0.000 0.439 233 L N 0.215 121.459 121.223 0.036 0.000 2.083 233 L HA -0.190 4.151 4.340 0.002 0.000 0.209 233 L C 2.455 179.389 176.870 0.106 0.000 1.083 233 L CA 1.137 56.012 54.840 0.058 0.000 0.752 233 L CB -0.447 41.641 42.059 0.048 0.000 0.899 233 L HN 0.240 nan 8.230 nan 0.000 0.433 234 A N -0.415 122.505 122.820 0.167 0.000 1.970 234 A HA -0.045 4.276 4.320 0.002 0.000 0.216 234 A C 2.146 179.794 177.584 0.107 0.000 1.170 234 A CA 0.989 53.137 52.037 0.185 0.000 0.645 234 A CB -0.286 18.892 19.000 0.297 0.000 0.816 234 A HN 0.369 nan 8.150 nan 0.000 0.447 235 L N -1.425 119.852 121.223 0.091 0.000 2.249 235 L HA 0.037 4.378 4.340 0.002 0.000 0.207 235 L C 2.105 179.001 176.870 0.043 0.000 1.090 235 L CA 0.895 55.770 54.840 0.058 0.000 0.802 235 L CB -0.208 41.883 42.059 0.053 0.000 0.947 235 L HN 0.367 nan 8.230 nan 0.000 0.453 236 E N -0.781 119.445 120.200 0.043 0.000 2.452 236 E HA 0.027 4.378 4.350 0.002 0.000 0.197 236 E C 0.621 177.240 176.600 0.031 0.000 1.022 236 E CA 0.414 56.833 56.400 0.031 0.000 0.890 236 E CB 0.639 30.354 29.700 0.025 0.000 0.918 236 E HN 0.436 nan 8.360 nan 0.000 0.496 237 T N -2.319 112.259 114.554 0.040 0.000 2.804 237 T HA 0.264 4.615 4.350 0.002 0.000 0.290 237 T C 0.594 175.322 174.700 0.047 0.000 1.099 237 T CA -0.347 61.776 62.100 0.038 0.000 1.011 237 T CB 1.722 70.612 68.868 0.035 0.000 1.291 237 T HN -0.077 nan 8.240 nan 0.000 0.523 238 T N -1.306 113.274 114.554 0.043 0.000 3.132 238 T HA 0.207 4.558 4.350 0.002 0.000 0.274 238 T C 1.849 176.580 174.700 0.052 0.000 1.011 238 T CA 0.460 62.589 62.100 0.048 0.000 0.899 238 T CB -0.455 68.436 68.868 0.038 0.000 1.089 238 T HN 0.974 nan 8.240 nan 0.000 0.543 239 V N -0.656 119.289 119.914 0.051 0.000 2.867 239 V HA 0.101 4.222 4.120 0.002 0.000 0.260 239 V C 1.773 177.907 176.094 0.065 0.000 1.099 239 V CA 0.994 63.322 62.300 0.046 0.000 1.122 239 V CB -0.952 30.890 31.823 0.033 0.000 0.708 239 V HN 0.379 nan 8.190 nan 0.000 0.490 240 L N 0.081 121.364 121.223 0.099 0.000 2.529 240 L HA 0.328 4.669 4.340 0.002 0.000 0.223 240 L C 1.024 177.967 176.870 0.122 0.000 1.113 240 L CA 0.467 55.394 54.840 0.146 0.000 0.861 240 L CB -0.012 42.187 42.059 0.232 0.000 1.012 240 L HN 0.195 nan 8.230 nan 0.000 0.461 241 V N 1.344 121.312 119.914 0.090 0.000 2.479 241 V HA 0.115 4.236 4.120 0.002 0.000 0.281 241 V C 0.241 176.377 176.094 0.070 0.000 1.031 241 V CA -0.187 62.159 62.300 0.076 0.000 1.038 241 V CB 0.430 32.292 31.823 0.065 0.000 0.981 241 V HN 0.154 nan 8.190 nan 0.000 0.478 242 E N 2.604 122.849 120.200 0.075 0.000 2.266 242 E HA 0.472 4.823 4.350 0.002 0.000 0.268 242 E C -0.835 175.814 176.600 0.081 0.000 0.879 242 E CA -0.534 55.910 56.400 0.074 0.000 0.762 242 E CB 2.299 32.049 29.700 0.084 0.000 1.199 242 E HN 0.561 nan 8.360 nan 0.000 0.422 243 S N 1.482 117.225 115.700 0.073 0.000 2.562 243 S HA 0.388 4.859 4.470 0.002 0.000 0.275 243 S C -0.822 173.843 174.600 0.108 0.000 1.281 243 S CA -0.422 57.822 58.200 0.074 0.000 1.045 243 S CB 0.400 63.624 63.200 0.041 0.000 0.962 243 S HN 0.419 nan 8.310 nan 0.000 0.503 244 Y N 1.655 121.934 120.300 -0.034 0.000 2.346 244 Y HA 0.330 4.881 4.550 0.001 0.000 0.332 244 Y C -0.385 175.488 175.900 -0.045 0.000 0.985 244 Y CA -0.531 57.542 58.100 -0.045 0.000 1.112 244 Y CB 1.142 39.562 38.460 -0.068 0.000 1.170 244 Y HN 0.553 nan 8.280 nan 0.000 0.447 245 T N 7.086 121.404 114.554 -0.393 0.000 2.749 245 T HA 0.403 4.754 4.350 0.002 0.000 0.295 245 T C 0.120 174.698 174.700 -0.202 0.000 0.936 245 T CA -0.359 61.606 62.100 -0.226 0.000 1.060 245 T CB 0.169 68.913 68.868 -0.207 0.000 0.904 245 T HN 0.484 nan 8.240 nan 0.000 0.500 246 L N 5.697 126.933 121.223 0.021 0.000 2.456 246 L HA 0.263 4.604 4.340 0.002 0.000 0.257 246 L C -0.642 176.250 176.870 0.037 0.000 1.162 246 L CA -2.150 52.755 54.840 0.107 0.000 0.808 246 L CB 0.493 42.647 42.059 0.159 0.000 1.136 246 L HN 0.402 nan 8.230 nan 0.000 0.466 247 P HA -0.197 nan 4.420 nan 0.000 0.217 247 P C 0.419 177.733 177.300 0.025 0.000 1.148 247 P CA 1.392 64.510 63.100 0.030 0.000 0.828 247 P CB -0.096 31.632 31.700 0.045 0.000 0.783 248 D N -2.061 118.362 120.400 0.038 0.000 2.319 248 D HA 0.182 4.823 4.640 0.002 0.000 0.230 248 D C 1.462 177.773 176.300 0.018 0.000 1.094 248 D CA 0.456 54.473 54.000 0.029 0.000 0.856 248 D CB -0.583 40.239 40.800 0.037 0.000 0.915 248 D HN 0.283 nan 8.370 nan 0.000 0.517 249 G N 0.160 108.966 108.800 0.010 0.000 2.284 249 G HA2 -0.321 3.640 3.960 0.002 0.000 0.230 249 G HA3 -0.321 3.640 3.960 0.002 0.000 0.230 249 G C 0.429 175.332 174.900 0.004 0.000 1.021 249 G CA -0.219 44.880 45.100 -0.001 0.000 0.619 249 G HN 0.428 nan 8.290 nan 0.000 0.510 250 R N 0.494 121.006 120.500 0.021 0.000 2.570 250 R HA 0.438 4.779 4.340 0.002 0.000 0.277 250 R C 0.228 176.544 176.300 0.027 0.000 1.039 250 R CA 0.353 56.470 56.100 0.028 0.000 1.065 250 R CB 0.388 30.712 30.300 0.039 0.000 0.964 250 R HN 0.378 nan 8.270 nan 0.000 0.428 251 I N 5.400 125.985 120.570 0.026 0.000 2.354 251 I HA 0.315 4.486 4.170 0.002 0.000 0.292 251 I C 0.443 176.581 176.117 0.035 0.000 0.989 251 I CA -0.656 60.658 61.300 0.024 0.000 1.188 251 I CB 1.114 39.123 38.000 0.016 0.000 1.342 251 I HN 0.518 nan 8.210 nan 0.000 0.457 252 I N 2.978 123.552 120.570 0.006 0.000 2.750 252 I HA 0.576 4.747 4.170 0.002 0.000 0.308 252 I C -0.838 175.282 176.117 0.006 0.000 1.016 252 I CA -0.898 60.349 61.300 -0.089 0.000 1.098 252 I CB 1.802 39.465 38.000 -0.562 0.000 1.279 252 I HN 0.442 nan 8.210 nan 0.000 0.454 253 K N 3.813 124.269 120.400 0.093 0.000 2.307 253 K HA 0.636 4.957 4.320 0.002 0.000 0.263 253 K C -1.364 175.306 176.600 0.118 0.000 0.973 253 K CA -0.747 55.607 56.287 0.112 0.000 0.846 253 K CB 2.451 35.029 32.500 0.129 0.000 1.100 253 K HN 0.464 nan 8.250 nan 0.000 0.438 254 V N 2.136 122.090 119.914 0.066 0.000 2.495 254 V HA 0.498 4.619 4.120 0.002 0.000 0.298 254 V C 0.477 176.595 176.094 0.040 0.000 1.031 254 V CA -0.443 61.879 62.300 0.036 0.000 0.871 254 V CB 1.470 33.276 31.823 -0.030 0.000 0.988 254 V HN 1.069 nan 8.190 nan 0.000 0.432 255 G N 2.629 111.439 108.800 0.017 0.000 2.890 255 G HA2 0.417 4.378 3.960 0.002 0.000 0.199 255 G HA3 0.417 4.378 3.960 0.002 0.000 0.199 255 G C 1.234 176.111 174.900 -0.039 0.000 1.729 255 G CA 0.486 45.605 45.100 0.031 0.000 0.767 255 G HN 0.876 nan 8.290 nan 0.000 0.804 256 G N 1.437 110.184 108.800 -0.088 0.000 2.507 256 G HA2 -0.215 3.746 3.960 0.002 0.000 0.221 256 G HA3 -0.215 3.746 3.960 0.002 0.000 0.221 256 G C 1.441 175.877 174.900 -0.773 0.000 1.119 256 G CA 1.735 46.614 45.100 -0.367 0.000 0.751 256 G HN 0.609 nan 8.290 nan 0.000 0.574 257 E N 0.932 120.867 120.200 -0.442 0.000 2.401 257 E HA -0.129 4.222 4.350 0.002 0.000 0.199 257 E C 2.215 178.550 176.600 -0.442 0.000 1.023 257 E CA 0.529 56.659 56.400 -0.449 0.000 0.859 257 E CB -0.400 29.129 29.700 -0.284 0.000 0.780 257 E HN 0.463 nan 8.360 nan 0.000 0.523 258 R N 0.270 120.553 120.500 -0.362 0.000 2.081 258 R HA -0.088 4.253 4.340 0.002 0.000 0.235 258 R C 2.296 178.323 176.300 -0.455 0.000 1.131 258 R CA 2.027 57.978 56.100 -0.248 0.000 0.960 258 R CB -0.432 29.889 30.300 0.036 0.000 0.856 258 R HN 0.416 nan 8.270 nan 0.000 0.436 259 F N -0.750 118.849 119.950 -0.585 0.000 2.656 259 F HA 0.324 4.852 4.527 0.002 0.000 0.291 259 F C 1.506 177.096 175.800 -0.349 0.000 1.122 259 F CA -0.297 57.281 58.000 -0.703 0.000 1.427 259 F CB -0.138 38.371 39.000 -0.819 0.000 1.125 259 F HN -0.192 nan 8.300 nan 0.000 0.583 260 E N 1.639 121.410 120.200 -0.715 0.000 2.051 260 E HA -0.139 4.212 4.350 0.002 0.000 0.192 260 E C 2.493 178.979 176.600 -0.191 0.000 0.991 260 E CA 1.189 57.346 56.400 -0.405 0.000 0.799 260 E CB -0.314 29.050 29.700 -0.561 0.000 0.748 260 E HN 0.495 nan 8.360 nan 0.000 0.449 261 A N 1.739 124.373 122.820 -0.310 0.000 1.859 261 A HA -0.153 4.168 4.320 0.002 0.000 0.217 261 A C -0.260 177.336 177.584 0.021 0.000 1.198 261 A CA 1.602 53.545 52.037 -0.157 0.000 0.629 261 A CB -1.613 17.249 19.000 -0.231 0.000 0.830 261 A HN 0.150 nan 8.150 nan 0.000 0.446 262 P HA -0.091 nan 4.420 nan 0.000 0.222 262 P C 1.137 178.434 177.300 -0.006 0.000 1.147 262 P CA 1.354 64.319 63.100 -0.225 0.000 0.790 262 P CB 0.026 31.373 31.700 -0.588 0.000 0.780 263 E N 0.552 120.796 120.200 0.073 0.000 2.331 263 E HA -0.186 4.165 4.350 0.002 0.000 0.199 263 E C 1.818 178.507 176.600 0.148 0.000 1.008 263 E CA 1.207 57.714 56.400 0.178 0.000 0.843 263 E CB -1.080 28.709 29.700 0.149 0.000 0.761 263 E HN 0.099 nan 8.360 nan 0.000 0.507 264 A N 0.154 123.010 122.820 0.060 0.000 2.024 264 A HA -0.141 4.180 4.320 0.002 0.000 0.220 264 A C 2.137 179.671 177.584 -0.084 0.000 1.164 264 A CA 1.192 53.174 52.037 -0.092 0.000 0.643 264 A CB -0.596 18.294 19.000 -0.184 0.000 0.806 264 A HN 0.373 nan 8.150 nan 0.000 0.451 265 L N -2.309 118.869 121.223 -0.075 0.000 2.191 265 L HA -0.158 4.183 4.340 0.002 0.000 0.212 265 L C 2.006 178.626 176.870 -0.417 0.000 1.103 265 L CA 1.216 55.901 54.840 -0.258 0.000 0.769 265 L CB -0.349 41.495 42.059 -0.359 0.000 0.908 265 L HN 0.467 nan 8.230 nan 0.000 0.438 266 F N -1.382 118.555 119.950 -0.021 0.000 2.678 266 F HA 0.123 4.651 4.527 0.002 0.000 0.291 266 F C 0.973 176.768 175.800 -0.010 0.000 1.123 266 F CA -0.014 57.981 58.000 -0.007 0.000 1.395 266 F CB 0.355 39.351 39.000 -0.006 0.000 1.121 266 F HN -0.048 nan 8.300 nan 0.000 0.592 267 Q N 0.406 120.266 119.800 0.100 0.000 3.064 267 Q HA 0.201 4.542 4.340 0.002 0.000 0.258 267 Q C -2.147 173.765 176.000 -0.146 0.000 0.972 267 Q CA -1.609 54.203 55.803 0.016 0.000 0.761 267 Q CB 1.330 30.054 28.738 -0.023 0.000 1.281 267 Q HN 0.001 nan 8.270 nan 0.000 0.455 268 P HA -0.267 nan 4.420 nan 0.000 0.216 268 P C 0.941 178.159 177.300 -0.138 0.000 1.150 268 P CA 1.599 64.635 63.100 -0.106 0.000 0.843 268 P CB 0.077 31.754 31.700 -0.037 0.000 0.787 269 H N -0.914 118.119 119.070 -0.061 0.000 2.460 269 H HA -0.110 4.447 4.556 0.002 0.000 0.297 269 H C 1.682 176.954 175.328 -0.094 0.000 1.103 269 H CA 1.069 57.082 56.048 -0.059 0.000 1.292 269 H CB -1.639 28.105 29.762 -0.030 0.000 1.376 269 H HN 0.083 nan 8.280 nan 0.000 0.531 270 L N 0.516 121.273 121.223 -0.777 0.000 2.129 270 L HA -0.134 4.207 4.340 0.002 0.000 0.212 270 L C 1.757 178.318 176.870 -0.515 0.000 1.087 270 L CA 1.678 56.146 54.840 -0.620 0.000 0.757 270 L CB -0.391 41.298 42.059 -0.616 0.000 0.896 270 L HN 0.591 nan 8.230 nan 0.000 0.434 271 I N -4.476 115.823 120.570 -0.453 0.000 3.816 271 I HA 0.263 4.434 4.170 0.002 0.000 0.334 271 I C 0.312 176.339 176.117 -0.151 0.000 1.551 271 I CA -0.380 60.715 61.300 -0.343 0.000 1.153 271 I CB 0.066 37.850 38.000 -0.361 0.000 1.197 271 I HN 0.119 nan 8.210 nan 0.000 0.439 272 N N 1.801 120.443 118.700 -0.097 0.000 2.738 272 N HA -0.134 4.607 4.740 0.002 0.000 0.249 272 N C -1.027 174.468 175.510 -0.026 0.000 1.047 272 N CA 0.530 53.563 53.050 -0.028 0.000 0.707 272 N CB -0.672 37.805 38.487 -0.017 0.000 0.937 272 N HN 0.392 nan 8.380 nan 0.000 0.545 273 V N 0.700 120.596 119.914 -0.030 0.000 2.656 273 V HA 0.340 4.461 4.120 0.002 0.000 0.307 273 V C 0.366 176.461 176.094 0.002 0.000 1.051 273 V CA -0.883 61.403 62.300 -0.023 0.000 0.893 273 V CB 2.187 33.982 31.823 -0.047 0.000 0.999 273 V HN 0.082 nan 8.190 nan 0.000 0.426 274 E N 1.933 122.137 120.200 0.005 0.000 2.331 274 E HA 0.709 5.060 4.350 0.002 0.000 0.272 274 E C 0.291 176.898 176.600 0.012 0.000 1.036 274 E CA 0.808 57.217 56.400 0.016 0.000 0.864 274 E CB 1.731 31.438 29.700 0.011 0.000 1.035 274 E HN 1.009 nan 8.360 nan 0.000 0.408 275 G N 0.552 109.365 108.800 0.022 0.000 2.352 275 G HA2 0.056 4.017 3.960 0.002 0.000 0.283 275 G HA3 0.056 4.017 3.960 0.002 0.000 0.283 275 G C -0.214 174.708 174.900 0.036 0.000 1.308 275 G CA -0.093 45.019 45.100 0.021 0.000 0.892 275 G HN 0.539 nan 8.290 nan 0.000 0.504 276 V N -2.558 117.379 119.914 0.037 0.000 3.432 276 V HA 0.683 4.804 4.120 0.002 0.000 0.298 276 V C 1.078 177.208 176.094 0.059 0.000 1.464 276 V CA 0.694 63.028 62.300 0.057 0.000 1.046 276 V CB 0.006 31.871 31.823 0.070 0.000 0.887 276 V HN 2.828 nan 8.190 nan 0.000 0.441 277 G N -0.003 108.808 108.800 0.020 0.000 2.788 277 G HA2 -0.024 3.937 3.960 0.002 0.000 0.686 277 G HA3 -0.024 3.937 3.960 0.002 0.000 0.686 277 G C 0.097 174.961 174.900 -0.060 0.000 1.147 277 G CA -0.010 45.075 45.100 -0.024 0.000 0.755 277 G HN 0.881 nan 8.290 nan 0.000 0.634 278 V N 1.854 121.641 119.914 -0.211 0.000 2.313 278 V HA -0.159 3.962 4.120 0.002 0.000 0.253 278 V C 3.064 179.133 176.094 -0.041 0.000 1.070 278 V CA 4.029 66.216 62.300 -0.187 0.000 1.057 278 V CB -0.929 30.673 31.823 -0.367 0.000 0.653 278 V HN 2.206 nan 8.190 nan 0.000 0.450 279 A N -0.932 121.910 122.820 0.036 0.000 1.841 279 A HA -0.255 4.066 4.320 0.002 0.000 0.214 279 A C 2.226 179.926 177.584 0.193 0.000 1.195 279 A CA 1.864 54.022 52.037 0.201 0.000 0.611 279 A CB -0.820 18.400 19.000 0.367 0.000 0.835 279 A HN 0.696 nan 8.150 nan 0.000 0.443 280 E N -0.402 119.900 120.200 0.170 0.000 2.160 280 E HA -0.186 4.165 4.350 0.002 0.000 0.195 280 E C 1.925 178.655 176.600 0.217 0.000 0.991 280 E CA 1.067 57.583 56.400 0.192 0.000 0.810 280 E CB -0.189 29.593 29.700 0.138 0.000 0.742 280 E HN 0.598 nan 8.360 nan 0.000 0.466 281 L N 0.343 121.647 121.223 0.136 0.000 2.027 281 L HA -0.160 4.182 4.340 0.002 0.000 0.206 281 L C 2.462 179.402 176.870 0.116 0.000 1.074 281 L CA 0.801 55.700 54.840 0.099 0.000 0.745 281 L CB -0.208 41.877 42.059 0.043 0.000 0.898 281 L HN 0.293 nan 8.230 nan 0.000 0.433 282 L N -0.597 120.708 121.223 0.136 0.000 2.042 282 L HA -0.272 4.069 4.340 0.002 0.000 0.210 282 L C 2.255 179.264 176.870 0.231 0.000 1.076 282 L CA 1.889 56.817 54.840 0.148 0.000 0.749 282 L CB -0.862 41.294 42.059 0.161 0.000 0.893 282 L HN 0.270 nan 8.230 nan 0.000 0.432 283 F N 0.768 120.804 119.950 0.143 0.000 2.069 283 F HA -0.252 4.276 4.527 0.002 0.000 0.298 283 F C 2.268 178.168 175.800 0.167 0.000 1.113 283 F CA 2.293 60.410 58.000 0.194 0.000 1.214 283 F CB -0.742 38.352 39.000 0.156 0.000 0.978 283 F HN 0.287 nan 8.300 nan 0.000 0.474 284 N N -0.999 117.741 118.700 0.067 0.000 2.149 284 N HA -0.188 4.553 4.740 0.002 0.000 0.188 284 N C 1.604 177.067 175.510 -0.078 0.000 1.019 284 N CA 1.670 54.681 53.050 -0.064 0.000 0.857 284 N CB -0.264 38.254 38.487 0.051 0.000 0.997 284 N HN 0.312 nan 8.380 nan 0.000 0.426 285 T N 1.157 115.696 114.554 -0.026 0.000 2.777 285 T HA -0.030 4.321 4.350 0.002 0.000 0.266 285 T C 1.953 176.610 174.700 -0.071 0.000 1.040 285 T CA 0.820 62.891 62.100 -0.048 0.000 1.141 285 T CB -0.086 68.749 68.868 -0.055 0.000 0.868 285 T HN 0.203 nan 8.240 nan 0.000 0.444 286 I N 0.571 121.108 120.570 -0.054 0.000 2.406 286 I HA -0.081 4.090 4.170 0.002 0.000 0.249 286 I C 2.805 178.870 176.117 -0.086 0.000 1.122 286 I CA 0.726 61.996 61.300 -0.050 0.000 1.431 286 I CB -0.325 37.679 38.000 0.007 0.000 1.087 286 I HN 0.071 nan 8.210 nan 0.000 0.424 287 Q N 0.917 120.603 119.800 -0.190 0.000 2.124 287 Q HA -0.122 4.219 4.340 0.002 0.000 0.202 287 Q C 2.389 178.306 176.000 -0.139 0.000 0.977 287 Q CA 1.900 57.557 55.803 -0.243 0.000 0.850 287 Q CB -0.339 28.059 28.738 -0.567 0.000 0.901 287 Q HN 0.563 nan 8.270 nan 0.000 0.429 288 A N 0.395 123.149 122.820 -0.110 0.000 2.021 288 A HA 0.269 4.590 4.320 0.002 0.000 0.216 288 A C 1.406 178.973 177.584 -0.028 0.000 1.163 288 A CA 0.774 52.776 52.037 -0.059 0.000 0.676 288 A CB -0.366 18.608 19.000 -0.042 0.000 0.818 288 A HN 0.313 nan 8.150 nan 0.000 0.453 289 A N 0.647 123.459 122.820 -0.012 0.000 2.245 289 A HA 0.333 4.654 4.320 0.002 0.000 0.279 289 A C -0.138 177.439 177.584 -0.011 0.000 1.290 289 A CA 0.166 52.218 52.037 0.026 0.000 0.819 289 A CB -0.514 18.555 19.000 0.115 0.000 1.173 289 A HN 0.499 nan 8.150 nan 0.000 0.508 290 D N -0.545 119.830 120.400 -0.041 0.000 2.449 290 D HA 0.184 4.825 4.640 0.002 0.000 0.236 290 D C 0.957 177.199 176.300 -0.096 0.000 1.149 290 D CA -0.268 53.671 54.000 -0.102 0.000 0.878 290 D CB 0.326 40.998 40.800 -0.213 0.000 1.198 290 D HN 0.245 nan 8.370 nan 0.000 0.446 291 I N 1.251 121.776 120.570 -0.074 0.000 2.617 291 I HA -0.121 4.050 4.170 0.002 0.000 0.256 291 I C 0.952 177.032 176.117 -0.062 0.000 1.167 291 I CA 0.929 62.197 61.300 -0.054 0.000 1.469 291 I CB -0.626 37.356 38.000 -0.030 0.000 1.098 291 I HN 0.350 nan 8.210 nan 0.000 0.436 292 D N 0.491 120.845 120.400 -0.077 0.000 2.324 292 D HA -0.009 4.632 4.640 0.002 0.000 0.235 292 D C 1.698 177.929 176.300 -0.115 0.000 1.095 292 D CA 0.664 54.626 54.000 -0.065 0.000 0.871 292 D CB 0.113 40.894 40.800 -0.033 0.000 0.906 292 D HN 0.429 nan 8.370 nan 0.000 0.522 293 T N -4.440 109.988 114.554 -0.211 0.000 3.046 293 T HA 0.162 4.513 4.350 0.002 0.000 0.270 293 T C 1.660 176.132 174.700 -0.380 0.000 0.920 293 T CA -0.421 61.438 62.100 -0.401 0.000 0.874 293 T CB 0.622 69.020 68.868 -0.783 0.000 1.214 293 T HN -0.144 nan 8.240 nan 0.000 0.536 294 R N 1.612 121.984 120.500 -0.213 0.000 2.115 294 R HA -0.115 4.226 4.340 0.002 0.000 0.239 294 R C 2.548 178.716 176.300 -0.221 0.000 1.133 294 R CA 2.247 58.211 56.100 -0.226 0.000 0.935 294 R CB -0.641 29.586 30.300 -0.121 0.000 0.853 294 R HN 0.367 nan 8.270 nan 0.000 0.433 295 S N 0.192 115.892 115.700 -0.001 0.000 2.359 295 S HA -0.216 4.255 4.470 0.002 0.000 0.223 295 S C 1.757 176.461 174.600 0.173 0.000 1.039 295 S CA 1.676 59.974 58.200 0.164 0.000 1.042 295 S CB -0.292 62.997 63.200 0.148 0.000 0.915 295 S HN 0.320 nan 8.310 nan 0.000 0.439 296 E N 0.833 121.077 120.200 0.074 0.000 2.038 296 E HA -0.102 4.249 4.350 0.002 0.000 0.195 296 E C 1.719 178.519 176.600 0.333 0.000 1.000 296 E CA 1.477 57.952 56.400 0.126 0.000 0.803 296 E CB -0.480 29.158 29.700 -0.103 0.000 0.750 296 E HN 0.613 nan 8.360 nan 0.000 0.448 297 F N -0.700 119.292 119.950 0.070 0.000 2.091 297 F HA -0.293 4.236 4.527 0.002 0.000 0.299 297 F C 1.990 177.898 175.800 0.180 0.000 1.103 297 F CA 1.010 59.048 58.000 0.064 0.000 1.228 297 F CB -0.388 38.540 39.000 -0.119 0.000 0.984 297 F HN 0.164 nan 8.300 nan 0.000 0.477 298 Y N 0.240 120.769 120.300 0.382 0.000 2.538 298 Y HA -0.199 4.352 4.550 0.002 0.000 0.287 298 Y C 1.061 177.035 175.900 0.123 0.000 1.157 298 Y CA 0.401 58.649 58.100 0.247 0.000 1.338 298 Y CB -0.136 38.493 38.460 0.283 0.000 0.970 298 Y HN 0.063 nan 8.280 nan 0.000 0.564 299 K N -0.862 119.706 120.400 0.279 0.000 2.972 299 K HA 0.242 4.563 4.320 0.002 0.000 0.209 299 K C -1.040 175.294 176.600 -0.442 0.000 1.128 299 K CA -0.118 56.152 56.287 -0.029 0.000 1.024 299 K CB -0.277 32.173 32.500 -0.082 0.000 0.754 299 K HN 0.337 nan 8.250 nan 0.000 0.454 300 H N 0.337 119.506 119.070 0.166 0.000 3.377 300 H HA 0.370 4.927 4.556 0.002 0.000 0.243 300 H C -0.648 174.756 175.328 0.127 0.000 1.264 300 H CA -0.358 55.779 56.048 0.149 0.000 1.021 300 H CB 0.339 30.216 29.762 0.192 0.000 2.781 300 H HN 0.124 nan 8.280 nan 0.000 0.643 301 I N 1.218 121.875 120.570 0.145 0.000 2.353 301 I HA 0.408 4.579 4.170 0.002 0.000 0.293 301 I C -0.331 175.827 176.117 0.068 0.000 0.992 301 I CA -0.914 60.445 61.300 0.098 0.000 1.268 301 I CB 1.749 39.815 38.000 0.110 0.000 1.387 301 I HN -0.005 nan 8.210 nan 0.000 0.478 302 V N 7.131 127.077 119.914 0.053 0.000 3.049 302 V HA 0.566 4.687 4.120 0.002 0.000 0.309 302 V C -0.835 175.279 176.094 0.034 0.000 1.148 302 V CA -0.564 61.762 62.300 0.043 0.000 0.990 302 V CB 2.627 34.479 31.823 0.047 0.000 1.039 302 V HN 0.567 nan 8.190 nan 0.000 0.430 303 L N 3.717 124.959 121.223 0.031 0.000 2.304 303 L HA 1.006 5.348 4.340 0.002 0.000 0.268 303 L C -0.355 176.525 176.870 0.018 0.000 1.010 303 L CA -0.587 54.268 54.840 0.026 0.000 0.813 303 L CB 1.851 43.929 42.059 0.032 0.000 1.315 303 L HN 0.886 nan 8.230 nan 0.000 0.445 304 S N -1.160 114.547 115.700 0.011 0.000 2.614 304 S HA 0.706 5.177 4.470 0.002 0.000 0.280 304 S C -0.619 173.980 174.600 -0.002 0.000 1.111 304 S CA -0.269 57.934 58.200 0.005 0.000 0.847 304 S CB 1.273 64.479 63.200 0.011 0.000 1.079 304 S HN 1.675 nan 8.310 nan 0.000 0.452 305 G N 0.101 108.894 108.800 -0.011 0.000 3.067 305 G HA2 0.445 4.406 3.960 0.002 0.000 0.686 305 G HA3 0.445 4.406 3.960 0.002 0.000 0.686 305 G C 0.861 175.733 174.900 -0.047 0.000 1.119 305 G CA 0.041 45.130 45.100 -0.019 0.000 0.790 305 G HN 1.970 nan 8.290 nan 0.000 0.605 306 G N 1.030 109.798 108.800 -0.054 0.000 2.624 306 G HA2 -0.186 3.775 3.960 0.002 0.000 0.221 306 G HA3 -0.186 3.775 3.960 0.002 0.000 0.221 306 G C 1.938 176.734 174.900 -0.173 0.000 1.169 306 G CA 1.855 46.899 45.100 -0.093 0.000 0.771 306 G HN 2.089 nan 8.290 nan 0.000 0.598 307 S N 0.639 116.254 115.700 -0.141 0.000 3.237 307 S HA 0.177 4.649 4.470 0.002 0.000 0.255 307 S C 1.439 175.940 174.600 -0.164 0.000 1.127 307 S CA 1.351 59.442 58.200 -0.183 0.000 1.254 307 S CB -0.718 62.477 63.200 -0.008 0.000 1.022 307 S HN 0.723 nan 8.310 nan 0.000 0.477 308 T N -2.508 111.915 114.554 -0.218 0.000 3.186 308 T HA 0.296 4.647 4.350 0.002 0.000 0.292 308 T C 0.814 175.460 174.700 -0.090 0.000 0.915 308 T CA -0.392 61.663 62.100 -0.074 0.000 0.902 308 T CB -0.278 68.582 68.868 -0.012 0.000 1.192 308 T HN 0.384 nan 8.240 nan 0.000 0.563 309 M N 1.038 120.498 119.600 -0.234 0.000 2.530 309 M HA 0.345 4.826 4.480 0.002 0.000 0.231 309 M C -0.789 175.464 176.300 -0.079 0.000 1.180 309 M CA -0.280 54.940 55.300 -0.134 0.000 0.985 309 M CB -0.366 32.154 32.600 -0.134 0.000 1.623 309 M HN 0.156 nan 8.290 nan 0.000 0.475 310 Y N 1.638 121.987 120.300 0.083 0.000 2.544 310 Y HA 0.160 4.711 4.550 0.002 0.000 0.330 310 Y C -1.950 174.027 175.900 0.127 0.000 1.136 310 Y CA -2.408 55.762 58.100 0.117 0.000 1.417 310 Y CB -0.637 37.909 38.460 0.143 0.000 1.229 310 Y HN 0.050 nan 8.280 nan 0.000 0.532 311 P HA 0.058 nan 4.420 nan 0.000 0.262 311 P C 0.715 178.138 177.300 0.205 0.000 1.182 311 P CA 1.572 64.778 63.100 0.176 0.000 0.761 311 P CB 0.524 32.291 31.700 0.111 0.000 0.795 312 G N 2.226 111.108 108.800 0.137 0.000 2.159 312 G HA2 -0.308 3.653 3.960 0.002 0.000 0.256 312 G HA3 -0.308 3.653 3.960 0.002 0.000 0.256 312 G C 0.635 175.644 174.900 0.182 0.000 0.977 312 G CA 0.245 45.427 45.100 0.137 0.000 0.652 312 G HN 0.553 nan 8.290 nan 0.000 0.531 313 L N 1.296 122.649 121.223 0.217 0.000 2.027 313 L HA 0.206 4.547 4.340 0.002 0.000 0.206 313 L C 0.238 177.235 176.870 0.212 0.000 1.074 313 L CA 2.753 57.750 54.840 0.262 0.000 0.745 313 L CB -1.148 41.092 42.059 0.303 0.000 0.898 313 L HN 0.154 nan 8.230 nan 0.000 0.433 314 P HA -0.074 nan 4.420 nan 0.000 0.220 314 P C 1.702 179.067 177.300 0.107 0.000 1.148 314 P CA 1.470 64.637 63.100 0.113 0.000 0.803 314 P CB 0.064 31.807 31.700 0.071 0.000 0.782 315 S N -0.498 115.271 115.700 0.114 0.000 2.345 315 S HA -0.123 4.348 4.470 0.002 0.000 0.219 315 S C 2.050 176.784 174.600 0.223 0.000 1.031 315 S CA 1.063 59.347 58.200 0.140 0.000 0.984 315 S CB -0.637 62.611 63.200 0.079 0.000 0.874 315 S HN 0.039 nan 8.310 nan 0.000 0.451 316 R N 1.854 122.469 120.500 0.192 0.000 2.103 316 R HA -0.006 4.335 4.340 0.002 0.000 0.242 316 R C 1.960 178.242 176.300 -0.030 0.000 1.142 316 R CA 1.462 57.557 56.100 -0.008 0.000 0.960 316 R CB -1.131 29.054 30.300 -0.191 0.000 0.858 316 R HN 0.412 nan 8.270 nan 0.000 0.439 317 L N 0.107 121.408 121.223 0.131 0.000 1.989 317 L HA -0.182 4.159 4.340 0.002 0.000 0.211 317 L C 2.472 179.397 176.870 0.092 0.000 1.071 317 L CA 2.038 56.991 54.840 0.190 0.000 0.749 317 L CB -0.571 41.617 42.059 0.215 0.000 0.890 317 L HN 0.336 nan 8.230 nan 0.000 0.431 318 E N -0.245 119.996 120.200 0.067 0.000 2.070 318 E HA -0.308 4.043 4.350 0.002 0.000 0.197 318 E C 2.295 178.891 176.600 -0.008 0.000 1.004 318 E CA 1.576 57.984 56.400 0.014 0.000 0.805 318 E CB -0.155 29.554 29.700 0.015 0.000 0.744 318 E HN 0.309 nan 8.360 nan 0.000 0.451 319 R N 1.002 121.504 120.500 0.003 0.000 2.081 319 R HA -0.190 4.151 4.340 0.002 0.000 0.235 319 R C 2.130 178.366 176.300 -0.107 0.000 1.131 319 R CA 1.704 57.759 56.100 -0.075 0.000 0.960 319 R CB -0.025 30.121 30.300 -0.258 0.000 0.856 319 R HN 0.075 nan 8.270 nan 0.000 0.436 320 E N 0.225 120.365 120.200 -0.100 0.000 2.110 320 E HA -0.146 4.205 4.350 0.002 0.000 0.193 320 E C 1.923 178.485 176.600 -0.063 0.000 0.988 320 E CA 1.150 57.502 56.400 -0.079 0.000 0.804 320 E CB 0.003 29.695 29.700 -0.013 0.000 0.745 320 E HN 0.370 nan 8.360 nan 0.000 0.458 321 L N 0.429 121.642 121.223 -0.017 0.000 2.093 321 L HA -0.148 4.193 4.340 0.002 0.000 0.208 321 L C 2.412 179.303 176.870 0.035 0.000 1.085 321 L CA 0.929 55.767 54.840 -0.005 0.000 0.755 321 L CB -0.393 41.706 42.059 0.067 0.000 0.904 321 L HN 0.073 nan 8.230 nan 0.000 0.435 322 K N 0.189 120.613 120.400 0.040 0.000 2.032 322 K HA -0.216 4.105 4.320 0.002 0.000 0.209 322 K C 2.058 178.700 176.600 0.069 0.000 1.048 322 K CA 1.460 57.812 56.287 0.109 0.000 0.927 322 K CB -0.256 32.261 32.500 0.028 0.000 0.712 322 K HN 0.458 nan 8.250 nan 0.000 0.441 323 Q N 0.593 120.376 119.800 -0.029 0.000 2.124 323 Q HA -0.095 4.246 4.340 0.002 0.000 0.202 323 Q C 2.299 178.222 176.000 -0.127 0.000 0.977 323 Q CA 1.102 56.865 55.803 -0.067 0.000 0.850 323 Q CB -0.115 28.567 28.738 -0.093 0.000 0.901 323 Q HN 0.281 nan 8.270 nan 0.000 0.429 324 L N -1.083 119.984 121.223 -0.260 0.000 2.044 324 L HA -0.168 4.173 4.340 0.002 0.000 0.205 324 L C 2.297 178.871 176.870 -0.494 0.000 1.075 324 L CA 1.037 55.542 54.840 -0.559 0.000 0.747 324 L CB -0.434 40.912 42.059 -1.189 0.000 0.903 324 L HN 0.218 nan 8.230 nan 0.000 0.435 325 Y N 0.599 120.641 120.300 -0.431 0.000 2.181 325 Y HA -0.292 4.259 4.550 0.002 0.000 0.288 325 Y C 2.435 178.278 175.900 -0.094 0.000 1.146 325 Y CA 1.720 59.724 58.100 -0.160 0.000 1.164 325 Y CB -0.035 38.281 38.460 -0.239 0.000 0.982 325 Y HN 0.077 nan 8.280 nan 0.000 0.515 326 L N -0.181 121.100 121.223 0.095 0.000 2.083 326 L HA -0.184 4.157 4.340 0.002 0.000 0.209 326 L C 2.307 179.158 176.870 -0.032 0.000 1.083 326 L CA 2.300 57.171 54.840 0.051 0.000 0.752 326 L CB -0.423 41.679 42.059 0.072 0.000 0.899 326 L HN 0.390 nan 8.230 nan 0.000 0.433 327 E N -0.183 119.983 120.200 -0.058 0.000 2.102 327 E HA -0.104 4.247 4.350 0.002 0.000 0.190 327 E C 1.780 178.350 176.600 -0.051 0.000 0.971 327 E CA 0.267 56.635 56.400 -0.054 0.000 0.821 327 E CB 0.115 29.781 29.700 -0.057 0.000 0.777 327 E HN 0.461 nan 8.360 nan 0.000 0.460 328 R N -0.228 120.243 120.500 -0.048 0.000 2.388 328 R HA 0.164 4.505 4.340 0.002 0.000 0.247 328 R C 0.827 177.117 176.300 -0.017 0.000 0.931 328 R CA -0.041 56.073 56.100 0.023 0.000 1.082 328 R CB 1.172 31.570 30.300 0.163 0.000 1.135 328 R HN 0.088 nan 8.270 nan 0.000 0.525 329 V N -0.989 118.825 119.914 -0.166 0.000 3.155 329 V HA 0.026 4.147 4.120 0.002 0.000 0.225 329 V C 1.119 177.026 176.094 -0.311 0.000 1.462 329 V CA 0.105 62.207 62.300 -0.329 0.000 1.270 329 V CB 0.448 31.800 31.823 -0.784 0.000 1.112 329 V HN 0.136 nan 8.190 nan 0.000 0.479 330 L N 0.805 121.863 121.223 -0.276 0.000 2.607 330 L HA 0.306 4.647 4.340 0.002 0.000 0.228 330 L C 1.951 178.782 176.870 -0.066 0.000 1.123 330 L CA 0.901 55.661 54.840 -0.133 0.000 0.890 330 L CB -0.333 41.697 42.059 -0.047 0.000 1.103 330 L HN 0.539 nan 8.230 nan 0.000 0.468 331 K N 0.138 120.496 120.400 -0.071 0.000 3.580 331 K HA -0.275 4.046 4.320 0.002 0.000 0.288 331 K C 1.173 177.759 176.600 -0.024 0.000 1.160 331 K CA 1.730 57.993 56.287 -0.040 0.000 1.053 331 K CB -2.433 30.049 32.500 -0.030 0.000 1.362 331 K HN 0.790 nan 8.250 nan 0.000 0.436 332 G N -2.990 105.800 108.800 -0.017 0.000 2.276 332 G HA2 0.452 4.413 3.960 0.002 0.000 0.177 332 G HA3 0.452 4.413 3.960 0.002 0.000 0.177 332 G C 0.336 175.241 174.900 0.009 0.000 1.017 332 G CA 1.012 46.110 45.100 -0.003 0.000 0.750 332 G HN 2.004 nan 8.290 nan 0.000 0.506 333 D N 0.797 121.204 120.400 0.012 0.000 2.482 333 D HA 0.734 5.375 4.640 0.002 0.000 0.244 333 D C 1.974 178.299 176.300 0.042 0.000 1.242 333 D CA 0.725 54.739 54.000 0.023 0.000 1.097 333 D CB -0.022 40.791 40.800 0.022 0.000 1.109 333 D HN 1.475 nan 8.370 nan 0.000 0.510 334 V N 0.659 120.595 119.914 0.038 0.000 2.278 334 V HA 0.046 4.167 4.120 0.002 0.000 0.251 334 V C 2.320 178.447 176.094 0.056 0.000 1.062 334 V CA 2.823 65.151 62.300 0.047 0.000 1.038 334 V CB -1.289 30.553 31.823 0.033 0.000 0.646 334 V HN 0.827 nan 8.190 nan 0.000 0.447 335 E N 0.641 120.869 120.200 0.046 0.000 3.057 335 E HA 0.455 4.806 4.350 0.002 0.000 0.314 335 E C 0.902 177.538 176.600 0.060 0.000 1.433 335 E CA 1.278 57.706 56.400 0.047 0.000 1.546 335 E CB -1.446 28.275 29.700 0.035 0.000 1.224 335 E HN 1.552 nan 8.360 nan 0.000 0.483 336 K N -0.507 119.943 120.400 0.083 0.000 1.827 336 K HA 0.230 4.551 4.320 0.002 0.000 0.124 336 K C 1.306 178.004 176.600 0.162 0.000 2.052 336 K CA 0.392 56.743 56.287 0.107 0.000 0.965 336 K CB -1.361 31.197 32.500 0.097 0.000 2.147 336 K HN 0.458 nan 8.250 nan 0.000 0.370 337 L N 0.938 122.257 121.223 0.160 0.000 2.095 337 L HA -0.053 4.288 4.340 0.002 0.000 0.204 337 L C 2.715 179.691 176.870 0.177 0.000 1.080 337 L CA 2.072 57.047 54.840 0.225 0.000 0.759 337 L CB -0.046 42.125 42.059 0.186 0.000 0.914 337 L HN 0.622 nan 8.230 nan 0.000 0.439 338 S N 1.055 116.821 115.700 0.110 0.000 2.399 338 S HA -0.325 4.146 4.470 0.002 0.000 0.235 338 S C 1.745 176.388 174.600 0.072 0.000 1.063 338 S CA 2.186 60.427 58.200 0.069 0.000 1.070 338 S CB -0.628 62.604 63.200 0.054 0.000 0.904 338 S HN 0.461 nan 8.310 nan 0.000 0.456 339 K N 0.342 120.807 120.400 0.109 0.000 2.708 339 K HA 0.411 4.732 4.320 0.002 0.000 0.219 339 K C -0.144 176.569 176.600 0.188 0.000 1.068 339 K CA -0.288 56.068 56.287 0.115 0.000 1.212 339 K CB -0.927 31.638 32.500 0.108 0.000 0.978 339 K HN 0.562 nan 8.250 nan 0.000 0.475 340 F N 1.600 121.534 119.950 -0.027 0.000 2.325 340 F HA 0.529 5.057 4.527 0.002 0.000 0.369 340 F C 0.032 175.744 175.800 -0.146 0.000 1.095 340 F CA -2.082 55.831 58.000 -0.146 0.000 1.082 340 F CB 0.553 39.339 39.000 -0.356 0.000 1.289 340 F HN 0.124 nan 8.300 nan 0.000 0.462 341 K N 7.037 127.377 120.400 -0.100 0.000 2.312 341 K HA 0.627 4.948 4.320 0.002 0.000 0.287 341 K C -0.919 175.383 176.600 -0.497 0.000 1.062 341 K CA -0.265 55.870 56.287 -0.253 0.000 0.934 341 K CB 0.252 32.734 32.500 -0.030 0.000 1.027 341 K HN 0.702 nan 8.250 nan 0.000 0.478 342 I N 1.590 121.826 120.570 -0.555 0.000 2.545 342 I HA 0.741 4.912 4.170 0.002 0.000 0.292 342 I C 0.270 176.258 176.117 -0.214 0.000 1.040 342 I CA -1.045 59.977 61.300 -0.462 0.000 1.068 342 I CB 1.867 39.493 38.000 -0.624 0.000 1.251 342 I HN 0.844 nan 8.210 nan 0.000 0.424 343 R N 6.420 126.856 120.500 -0.108 0.000 2.531 343 R HA 0.629 4.970 4.340 0.002 0.000 0.293 343 R C -1.456 174.817 176.300 -0.044 0.000 1.124 343 R CA -0.486 55.565 56.100 -0.081 0.000 0.945 343 R CB 0.896 31.139 30.300 -0.094 0.000 1.195 343 R HN 0.615 nan 8.270 nan 0.000 0.433 344 I N 2.706 123.259 120.570 -0.028 0.000 2.304 344 I HA 0.432 4.603 4.170 0.002 0.000 0.291 344 I C 0.935 177.049 176.117 -0.005 0.000 1.018 344 I CA -0.789 60.514 61.300 0.004 0.000 1.260 344 I CB 1.508 39.524 38.000 0.027 0.000 1.390 344 I HN 0.905 nan 8.210 nan 0.000 0.475 345 E N 4.568 124.766 120.200 -0.004 0.000 2.259 345 E HA 0.332 4.683 4.350 0.002 0.000 0.281 345 E C -0.648 175.961 176.600 0.017 0.000 1.037 345 E CA -0.598 55.800 56.400 -0.004 0.000 0.854 345 E CB 0.300 29.999 29.700 -0.001 0.000 1.051 345 E HN 0.761 nan 8.360 nan 0.000 0.409 346 D N 1.797 122.206 120.400 0.014 0.000 3.100 346 D HA 0.197 4.838 4.640 0.002 0.000 0.350 346 D C -2.087 174.222 176.300 0.014 0.000 1.310 346 D CA -0.739 53.274 54.000 0.020 0.000 0.741 346 D CB 0.390 41.207 40.800 0.027 0.000 1.248 346 D HN 0.495 nan 8.370 nan 0.000 0.527 347 P HA -0.017 nan 4.420 nan 0.000 0.273 347 P C -1.364 175.940 177.300 0.007 0.000 1.237 347 P CA -0.479 62.626 63.100 0.010 0.000 0.813 347 P CB 0.358 32.066 31.700 0.013 0.000 0.930 348 P HA 0.126 nan 4.420 nan 0.000 0.249 348 P C -0.099 177.202 177.300 0.002 0.000 1.229 348 P CA 0.927 64.028 63.100 0.002 0.000 0.788 348 P CB 0.483 32.184 31.700 0.002 0.000 1.072 349 R N 0.000 120.502 120.500 0.004 0.000 2.786 349 R HA 0.000 4.341 4.340 0.002 0.000 0.208 349 R CA 0.000 56.102 56.100 0.003 0.000 0.921 349 R CB 0.000 30.303 30.300 0.005 0.000 0.687 349 R HN 0.000 nan 8.270 nan 0.000 0.535