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 3faa_1_E DATA FIRST_RESID 171 DATA SEQUENCE ISEGTTLKDL IYDMTTSGSG SGLPLLVQRT IARTIVLQES IGKGRFGEVW DATA SEQUENCE RGKWRGEEVA VKIFSSREER SWFREAEIYQ TVMLRHENIL GFIAADNKDN DATA SEQUENCE GTWTQLWLVS DYHEHGSLFD YLNRYTVTVE GMIKLALSTA SGLAHLHMEI DATA SEQUENCE VGTQGKPAIA HRDLKSKNIL VKKNGTCCIA DLGLAVRHDS ATDTIDIAPN DATA SEQUENCE HRVGTKRYMA PEVLDDSINM KHFESFKRAD IYAMGLVFWE IARRCSIGGI DATA SEQUENCE HEDYQLPYYD LVPSDPSVEE MRKVVCEQKL RPNIPNRWQS CEALRVMAKI DATA SEQUENCE MRECWYANGA ARLTALRIKK TLSQLSQQEG 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 171 I HA 0.000 nan 4.170 nan 0.000 0.288 171 I C 0.000 176.171 176.117 0.090 0.000 1.063 171 I CA 0.000 61.362 61.300 0.104 0.000 1.566 171 I CB 0.000 38.112 38.000 0.187 0.000 1.214 172 S N 2.740 118.485 115.700 0.076 0.000 2.617 172 S HA 0.225 4.695 4.470 0.000 0.000 0.255 172 S C -0.016 174.612 174.600 0.046 0.000 1.318 172 S CA -0.309 57.922 58.200 0.052 0.000 0.978 172 S CB 0.464 63.690 63.200 0.043 0.000 0.961 172 S HN 0.495 nan 8.310 nan 0.000 0.582 173 E N -0.091 120.122 120.200 0.021 0.000 2.349 173 E HA 0.492 4.842 4.350 0.000 0.000 0.265 173 E C 1.164 177.767 176.600 0.005 0.000 1.064 173 E CA 0.667 57.066 56.400 -0.002 0.000 0.886 173 E CB 0.304 29.997 29.700 -0.011 0.000 1.036 173 E HN 0.780 nan 8.360 nan 0.000 0.413 174 G N 1.791 110.583 108.800 -0.014 0.000 2.257 174 G HA2 -0.331 3.629 3.960 0.000 0.000 0.267 174 G HA3 -0.331 3.629 3.960 0.000 0.000 0.267 174 G C 0.487 175.406 174.900 0.031 0.000 0.984 174 G CA 0.733 45.832 45.100 -0.003 0.000 0.626 174 G HN 0.549 nan 8.290 nan 0.000 0.540 175 T N 1.728 116.321 114.554 0.065 0.000 2.932 175 T HA 0.483 4.833 4.350 0.000 0.000 0.312 175 T C 0.648 175.465 174.700 0.195 0.000 1.071 175 T CA 0.895 63.070 62.100 0.126 0.000 1.128 175 T CB 1.340 70.312 68.868 0.173 0.000 0.984 175 T HN 1.127 nan 8.240 nan 0.000 0.549 176 T N 0.419 115.096 114.554 0.205 0.000 2.900 176 T HA 0.437 4.787 4.350 0.000 0.000 0.295 176 T C 0.997 175.852 174.700 0.259 0.000 1.044 176 T CA -1.026 61.240 62.100 0.277 0.000 0.995 176 T CB 1.385 70.343 68.868 0.150 0.000 1.072 176 T HN 0.217 nan 8.240 nan 0.000 0.473 177 L N 1.391 122.811 121.223 0.328 0.000 2.054 177 L HA -0.148 4.192 4.340 0.000 0.000 0.220 177 L C 2.517 179.408 176.870 0.034 0.000 1.081 177 L CA 2.133 57.008 54.840 0.059 0.000 0.780 177 L CB -0.898 41.217 42.059 0.093 0.000 0.893 177 L HN 0.908 nan 8.230 nan 0.000 0.438 178 K N -0.357 120.091 120.400 0.080 0.000 2.032 178 K HA -0.177 4.143 4.320 0.000 0.000 0.209 178 K C 1.778 178.435 176.600 0.094 0.000 1.048 178 K CA 1.914 58.245 56.287 0.074 0.000 0.927 178 K CB -0.322 32.218 32.500 0.068 0.000 0.712 178 K HN 0.505 nan 8.250 nan 0.000 0.441 179 D N 0.302 120.756 120.400 0.091 0.000 2.084 179 D HA -0.173 4.467 4.640 0.000 0.000 0.194 179 D C 2.043 178.410 176.300 0.112 0.000 0.990 179 D CA 1.175 55.240 54.000 0.108 0.000 0.826 179 D CB -0.298 40.552 40.800 0.084 0.000 0.971 179 D HN 0.190 nan 8.370 nan 0.000 0.453 180 L N 0.726 121.983 121.223 0.057 0.000 1.997 180 L HA -0.232 4.108 4.340 0.000 0.000 0.216 180 L C 2.709 179.584 176.870 0.010 0.000 1.074 180 L CA 1.132 55.978 54.840 0.009 0.000 0.763 180 L CB -0.463 41.549 42.059 -0.078 0.000 0.890 180 L HN 0.036 nan 8.230 nan 0.000 0.434 181 I N -1.639 118.936 120.570 0.009 0.000 2.142 181 I HA -0.359 3.811 4.170 0.000 0.000 0.240 181 I C 2.569 178.706 176.117 0.034 0.000 1.078 181 I CA 1.516 62.820 61.300 0.007 0.000 1.343 181 I CB -0.397 37.606 38.000 0.005 0.000 1.046 181 I HN 0.188 nan 8.210 nan 0.000 0.405 182 Y N 1.964 122.261 120.300 -0.005 0.000 2.102 182 Y HA -0.379 4.171 4.550 0.000 0.000 0.280 182 Y C 2.285 178.186 175.900 0.002 0.000 1.178 182 Y CA 2.055 60.156 58.100 0.002 0.000 1.146 182 Y CB -0.401 38.063 38.460 0.007 0.000 0.968 182 Y HN 0.245 nan 8.280 nan 0.000 0.504 183 D N -0.021 120.452 120.400 0.122 0.000 2.144 183 D HA -0.225 4.415 4.640 0.000 0.000 0.199 183 D C 2.270 178.536 176.300 -0.057 0.000 0.984 183 D CA 1.597 55.626 54.000 0.049 0.000 0.834 183 D CB -0.245 40.621 40.800 0.110 0.000 0.955 183 D HN 0.480 nan 8.370 nan 0.000 0.465 184 M N 0.856 120.426 119.600 -0.050 0.000 2.098 184 M HA -0.127 4.353 4.480 0.000 0.000 0.262 184 M C 1.884 178.134 176.300 -0.083 0.000 1.072 184 M CA 1.374 56.643 55.300 -0.051 0.000 1.133 184 M CB -0.568 32.011 32.600 -0.035 0.000 1.344 184 M HN -0.193 nan 8.290 nan 0.000 0.414 185 T N 0.855 115.339 114.554 -0.118 0.000 2.897 185 T HA -0.106 4.244 4.350 0.000 0.000 0.271 185 T C 1.479 176.064 174.700 -0.193 0.000 1.084 185 T CA 1.901 63.919 62.100 -0.138 0.000 1.123 185 T CB -0.272 68.505 68.868 -0.152 0.000 0.865 185 T HN 0.542 nan 8.240 nan 0.000 0.496 186 T N 0.342 114.735 114.554 -0.268 0.000 2.988 186 T HA 0.128 4.478 4.350 0.000 0.000 0.240 186 T C 2.208 176.834 174.700 -0.124 0.000 1.014 186 T CA 0.412 62.359 62.100 -0.255 0.000 1.155 186 T CB 0.034 68.653 68.868 -0.414 0.000 0.872 186 T HN 0.226 nan 8.240 nan 0.000 0.440 187 S N 0.790 116.435 115.700 -0.091 0.000 2.310 187 S HA 0.335 4.805 4.470 0.000 0.000 0.176 187 S C 1.422 176.002 174.600 -0.033 0.000 1.002 187 S CA 0.088 58.263 58.200 -0.042 0.000 1.105 187 S CB -0.956 62.234 63.200 -0.018 0.000 0.852 187 S HN 0.573 nan 8.310 nan 0.000 0.475 188 G N 2.234 111.020 108.800 -0.024 0.000 2.193 188 G HA2 0.024 3.984 3.960 0.000 0.000 0.275 188 G HA3 0.024 3.984 3.960 0.000 0.000 0.275 188 G C 0.670 175.559 174.900 -0.017 0.000 0.882 188 G CA 0.233 45.324 45.100 -0.016 0.000 1.135 188 G HN 0.403 nan 8.290 nan 0.000 0.349 189 S N 2.289 117.982 115.700 -0.013 0.000 2.420 189 S HA -0.093 4.377 4.470 0.000 0.000 0.237 189 S C 1.981 176.577 174.600 -0.006 0.000 1.023 189 S CA 0.563 58.756 58.200 -0.011 0.000 0.991 189 S CB -0.220 62.975 63.200 -0.008 0.000 0.792 189 S HN 1.057 nan 8.310 nan 0.000 0.488 190 G N 1.553 110.351 108.800 -0.002 0.000 2.464 190 G HA2 0.173 4.133 3.960 0.000 0.000 0.231 190 G HA3 0.173 4.133 3.960 0.000 0.000 0.231 190 G C 0.902 175.809 174.900 0.012 0.000 1.267 190 G CA 0.194 45.297 45.100 0.005 0.000 0.863 190 G HN 0.419 nan 8.290 nan 0.000 0.559 191 S N 1.302 117.015 115.700 0.021 0.000 2.428 191 S HA 0.187 4.657 4.470 0.000 0.000 0.230 191 S C 1.282 175.924 174.600 0.069 0.000 1.014 191 S CA 0.818 59.040 58.200 0.038 0.000 0.957 191 S CB 0.026 63.244 63.200 0.030 0.000 0.784 191 S HN 1.091 nan 8.310 nan 0.000 0.499 192 G N 0.173 109.015 108.800 0.069 0.000 3.243 192 G HA2 0.676 4.636 3.960 0.000 0.000 0.248 192 G HA3 0.676 4.636 3.960 0.000 0.000 0.248 192 G C -1.056 173.860 174.900 0.026 0.000 1.267 192 G CA -1.085 44.066 45.100 0.086 0.000 0.906 192 G HN 0.286 nan 8.290 nan 0.000 0.592 193 L N 0.653 121.877 121.223 0.000 0.000 2.387 193 L HA 0.408 4.748 4.340 0.000 0.000 0.266 193 L C -2.158 174.707 176.870 -0.007 0.000 1.059 193 L CA -1.738 53.086 54.840 -0.028 0.000 0.801 193 L CB 1.942 43.952 42.059 -0.080 0.000 1.223 193 L HN 0.208 nan 8.230 nan 0.000 0.456 194 P HA 0.060 nan 4.420 nan 0.000 0.271 194 P C 0.499 177.802 177.300 0.005 0.000 1.226 194 P CA -0.380 62.722 63.100 0.003 0.000 0.765 194 P CB 0.635 32.337 31.700 0.002 0.000 0.835 195 L N 3.914 125.150 121.223 0.021 0.000 2.082 195 L HA -0.259 4.081 4.340 0.000 0.000 0.223 195 L C 2.034 178.915 176.870 0.019 0.000 1.086 195 L CA 1.925 56.784 54.840 0.031 0.000 0.793 195 L CB -1.334 40.752 42.059 0.044 0.000 0.896 195 L HN 0.418 nan 8.230 nan 0.000 0.441 196 L N -1.545 119.687 121.223 0.014 0.000 2.191 196 L HA -0.152 4.188 4.340 0.000 0.000 0.212 196 L C 2.272 179.143 176.870 0.001 0.000 1.103 196 L CA 1.281 56.128 54.840 0.011 0.000 0.769 196 L CB -0.307 41.760 42.059 0.013 0.000 0.908 196 L HN 0.068 nan 8.230 nan 0.000 0.438 197 V N -1.087 118.819 119.914 -0.013 0.000 2.379 197 V HA -0.255 3.865 4.120 0.000 0.000 0.245 197 V C 2.419 178.471 176.094 -0.071 0.000 1.044 197 V CA 1.523 63.801 62.300 -0.036 0.000 1.036 197 V CB -0.548 31.242 31.823 -0.056 0.000 0.664 197 V HN 0.498 nan 8.190 nan 0.000 0.453 198 Q N 0.053 119.812 119.800 -0.067 0.000 2.002 198 Q HA -0.308 4.032 4.340 0.000 0.000 0.204 198 Q C 2.435 178.409 176.000 -0.042 0.000 0.988 198 Q CA 2.281 58.034 55.803 -0.082 0.000 0.843 198 Q CB -0.356 28.360 28.738 -0.037 0.000 0.908 198 Q HN 0.502 nan 8.270 nan 0.000 0.420 199 R N 0.431 120.927 120.500 -0.007 0.000 2.113 199 R HA -0.167 4.173 4.340 0.000 0.000 0.244 199 R C 2.145 178.443 176.300 -0.003 0.000 1.142 199 R CA 2.330 58.430 56.100 -0.001 0.000 0.953 199 R CB -0.633 29.670 30.300 0.005 0.000 0.860 199 R HN 0.221 nan 8.270 nan 0.000 0.438 200 T N 0.989 115.548 114.554 0.009 0.000 2.674 200 T HA -0.101 4.249 4.350 0.000 0.000 0.265 200 T C 1.883 176.640 174.700 0.096 0.000 1.039 200 T CA 1.729 63.861 62.100 0.054 0.000 1.150 200 T CB -0.285 68.627 68.868 0.073 0.000 0.864 200 T HN 0.182 nan 8.240 nan 0.000 0.427 201 I N 1.680 122.243 120.570 -0.012 0.000 2.087 201 I HA -0.291 3.879 4.170 0.000 0.000 0.240 201 I C 3.028 179.171 176.117 0.044 0.000 1.054 201 I CA 1.528 62.736 61.300 -0.152 0.000 1.311 201 I CB -0.802 36.907 38.000 -0.484 0.000 1.024 201 I HN 0.232 nan 8.210 nan 0.000 0.402 202 A N 0.962 123.796 122.820 0.024 0.000 1.849 202 A HA -0.270 4.050 4.320 0.000 0.000 0.217 202 A C 2.253 179.864 177.584 0.045 0.000 1.202 202 A CA 2.161 54.255 52.037 0.096 0.000 0.629 202 A CB -0.745 18.281 19.000 0.043 0.000 0.834 202 A HN 0.314 nan 8.150 nan 0.000 0.447 203 R N -0.886 119.594 120.500 -0.034 0.000 2.357 203 R HA 0.030 4.370 4.340 0.000 0.000 0.202 203 R C 1.423 177.744 176.300 0.035 0.000 1.047 203 R CA 1.310 57.367 56.100 -0.072 0.000 1.034 203 R CB -0.514 29.740 30.300 -0.077 0.000 0.875 203 R HN 0.526 nan 8.270 nan 0.000 0.473 204 T N -0.404 114.243 114.554 0.154 0.000 2.990 204 T HA 0.323 4.673 4.350 0.000 0.000 0.250 204 T C 0.644 175.492 174.700 0.247 0.000 1.041 204 T CA -0.289 61.933 62.100 0.203 0.000 1.010 204 T CB 0.276 69.333 68.868 0.316 0.000 1.003 204 T HN -0.016 nan 8.240 nan 0.000 0.499 205 I N 1.964 122.755 120.570 0.369 0.000 2.993 205 I HA 0.067 4.237 4.170 0.000 0.000 0.286 205 I C -0.300 175.939 176.117 0.203 0.000 1.215 205 I CA 0.022 61.540 61.300 0.364 0.000 1.393 205 I CB 0.706 38.934 38.000 0.381 0.000 1.371 205 I HN -0.139 nan 8.210 nan 0.000 0.602 206 V N 6.263 126.259 119.914 0.136 0.000 2.376 206 V HA 0.311 4.431 4.120 0.000 0.000 0.287 206 V C 0.149 176.289 176.094 0.077 0.000 1.015 206 V CA -0.686 61.663 62.300 0.082 0.000 0.834 206 V CB 1.158 32.999 31.823 0.030 0.000 1.001 206 V HN 0.431 nan 8.190 nan 0.000 0.428 207 L N 4.037 125.302 121.223 0.069 0.000 2.467 207 L HA 0.268 4.608 4.340 0.000 0.000 0.270 207 L C 0.779 177.728 176.870 0.132 0.000 1.205 207 L CA 0.066 54.947 54.840 0.068 0.000 0.828 207 L CB 0.568 42.574 42.059 -0.088 0.000 1.101 207 L HN 0.697 nan 8.230 nan 0.000 0.479 208 Q N 1.699 121.624 119.800 0.209 0.000 3.062 208 Q HA 0.285 4.625 4.340 0.000 0.000 0.214 208 Q C -0.259 175.892 176.000 0.251 0.000 1.160 208 Q CA -0.322 55.580 55.803 0.165 0.000 0.318 208 Q CB -0.093 28.683 28.738 0.064 0.000 5.730 208 Q HN 0.553 nan 8.270 nan 0.000 0.318 209 E N 0.981 121.250 120.200 0.115 0.000 2.359 209 E HA 0.387 4.737 4.350 0.000 0.000 0.255 209 E C -0.676 175.738 176.600 -0.309 0.000 1.191 209 E CA -0.459 55.918 56.400 -0.040 0.000 0.952 209 E CB 0.575 30.234 29.700 -0.069 0.000 1.152 209 E HN 0.177 nan 8.360 nan 0.000 0.496 210 S N -0.001 115.280 115.700 -0.699 0.000 2.520 210 S HA 0.308 4.778 4.470 0.000 0.000 0.324 210 S C 0.642 174.919 174.600 -0.539 0.000 1.069 210 S CA -0.565 56.912 58.200 -1.205 0.000 1.121 210 S CB -0.301 61.942 63.200 -1.595 0.000 0.971 210 S HN 0.562 nan 8.310 nan 0.000 0.463 211 I N 4.101 124.474 120.570 -0.327 0.000 2.045 211 I HA 0.102 4.272 4.170 0.000 0.000 0.233 211 I C 1.642 177.694 176.117 -0.109 0.000 1.048 211 I CA 1.282 62.511 61.300 -0.118 0.000 1.313 211 I CB -0.351 37.659 38.000 0.017 0.000 1.043 211 I HN 0.675 nan 8.210 nan 0.000 0.393 212 G N -0.810 107.944 108.800 -0.076 0.000 2.949 212 G HA2 0.600 4.560 3.960 0.000 0.000 0.285 212 G HA3 0.600 4.560 3.960 0.000 0.000 0.285 212 G C -1.182 173.685 174.900 -0.055 0.000 1.395 212 G CA -0.509 44.566 45.100 -0.040 0.000 0.901 212 G HN -0.005 nan 8.290 nan 0.000 0.519 213 K N -1.622 118.733 120.400 -0.075 0.000 2.246 213 K HA 0.833 5.153 4.320 0.000 0.000 0.239 213 K C -0.301 176.101 176.600 -0.330 0.000 1.089 213 K CA -0.491 55.671 56.287 -0.209 0.000 0.892 213 K CB 2.387 34.776 32.500 -0.185 0.000 1.334 213 K HN 1.000 nan 8.250 nan 0.000 0.507 214 G N -0.474 107.949 108.800 -0.628 0.000 2.322 214 G HA2 0.063 4.023 3.960 0.000 0.000 0.295 214 G HA3 0.063 4.023 3.960 0.000 0.000 0.295 214 G C -0.465 174.077 174.900 -0.597 0.000 1.369 214 G CA -0.818 43.899 45.100 -0.639 0.000 0.821 214 G HN 0.486 nan 8.290 nan 0.000 0.536 215 R N -0.320 120.022 120.500 -0.262 0.000 2.235 215 R HA 0.026 4.366 4.340 0.000 0.000 0.213 215 R C 2.069 178.320 176.300 -0.081 0.000 1.059 215 R CA 1.812 57.845 56.100 -0.112 0.000 0.997 215 R CB -0.575 29.740 30.300 0.025 0.000 0.884 215 R HN 0.604 nan 8.270 nan 0.000 0.462 216 F N 0.068 120.015 119.950 -0.005 0.000 2.234 216 F HA 0.373 4.900 4.527 0.000 0.000 0.296 216 F C 1.299 177.027 175.800 -0.120 0.000 1.089 216 F CA 0.595 58.567 58.000 -0.047 0.000 1.343 216 F CB -0.291 38.566 39.000 -0.239 0.000 1.040 216 F HN 0.164 nan 8.300 nan 0.000 0.498 217 G N 0.176 108.502 108.800 -0.789 0.000 2.070 217 G HA2 0.286 4.246 3.960 0.000 0.000 0.076 217 G HA3 0.286 4.246 3.960 0.000 0.000 0.076 217 G C -1.227 173.351 174.900 -0.536 0.000 0.735 217 G CA -0.122 44.775 45.100 -0.339 0.000 1.158 217 G HN 0.669 nan 8.290 nan 0.000 0.393 218 E N -0.891 119.270 120.200 -0.064 0.000 2.431 218 E HA 0.510 4.860 4.350 0.000 0.000 0.287 218 E C -1.473 175.376 176.600 0.416 0.000 1.032 218 E CA -1.010 55.449 56.400 0.098 0.000 0.839 218 E CB 1.709 31.440 29.700 0.051 0.000 1.218 218 E HN 0.535 nan 8.360 nan 0.000 0.424 219 V N 1.791 121.903 119.914 0.330 0.000 2.607 219 V HA 0.459 4.579 4.120 0.000 0.000 0.289 219 V C -0.756 175.423 176.094 0.141 0.000 1.053 219 V CA -0.024 62.421 62.300 0.242 0.000 0.996 219 V CB 0.273 32.198 31.823 0.169 0.000 0.995 219 V HN 0.638 nan 8.190 nan 0.000 0.476 220 W N 2.466 123.744 121.300 -0.037 0.000 2.975 220 W HA 0.654 5.315 4.660 0.000 0.000 0.342 220 W C -0.072 176.418 176.519 -0.048 0.000 1.168 220 W CA -0.846 56.466 57.345 -0.056 0.000 1.141 220 W CB 1.451 30.830 29.460 -0.134 0.000 1.445 220 W HN 0.318 nan 8.180 nan 0.000 0.560 221 R N 1.523 122.136 120.500 0.189 0.000 2.343 221 R HA 0.705 5.045 4.340 0.000 0.000 0.320 221 R C -0.162 176.145 176.300 0.012 0.000 0.956 221 R CA -0.233 55.861 56.100 -0.009 0.000 0.836 221 R CB 0.612 30.834 30.300 -0.130 0.000 1.151 221 R HN 0.726 nan 8.270 nan 0.000 0.450 222 G N 2.619 111.396 108.800 -0.038 0.000 2.714 222 G HA2 0.462 4.422 3.960 0.000 0.000 0.292 222 G HA3 0.462 4.422 3.960 0.000 0.000 0.292 222 G C -1.349 173.540 174.900 -0.018 0.000 1.308 222 G CA -0.629 44.478 45.100 0.011 0.000 0.964 222 G HN 0.438 nan 8.290 nan 0.000 0.484 223 K N -0.611 119.810 120.400 0.035 0.000 2.378 223 K HA 0.294 4.614 4.320 0.000 0.000 0.252 223 K C -2.004 174.670 176.600 0.124 0.000 0.931 223 K CA -0.595 55.719 56.287 0.044 0.000 0.794 223 K CB 3.053 35.550 32.500 -0.005 0.000 1.181 223 K HN 0.475 nan 8.250 nan 0.000 0.425 224 W N 4.109 125.399 121.300 -0.016 0.000 2.338 224 W HA 0.270 4.930 4.660 0.000 0.000 0.315 224 W C -0.210 176.305 176.519 -0.006 0.000 1.005 224 W CA -0.383 56.960 57.345 -0.003 0.000 1.380 224 W CB 0.562 30.021 29.460 -0.001 0.000 1.235 224 W HN 0.688 nan 8.180 nan 0.000 0.409 225 R N 4.553 124.692 120.500 -0.602 0.000 3.333 225 R HA -0.244 4.096 4.340 0.000 0.000 0.256 225 R C 1.016 177.186 176.300 -0.216 0.000 1.010 225 R CA 1.215 56.997 56.100 -0.530 0.000 0.680 225 R CB -1.511 28.266 30.300 -0.872 0.000 1.102 225 R HN 1.177 nan 8.270 nan 0.000 0.440 226 G N -0.174 108.555 108.800 -0.119 0.000 4.677 226 G HA2 -0.369 3.591 3.960 0.000 0.000 0.215 226 G HA3 -0.369 3.591 3.960 0.000 0.000 0.215 226 G C -0.142 174.761 174.900 0.005 0.000 1.506 226 G CA 0.119 45.190 45.100 -0.048 0.000 1.016 226 G HN 0.469 nan 8.290 nan 0.000 0.653 227 E N 2.891 123.122 120.200 0.052 0.000 2.966 227 E HA 0.261 4.611 4.350 0.000 0.000 0.254 227 E C 0.390 177.032 176.600 0.069 0.000 0.923 227 E CA 0.621 57.073 56.400 0.086 0.000 0.960 227 E CB 0.255 30.049 29.700 0.157 0.000 0.901 227 E HN 0.596 nan 8.360 nan 0.000 0.525 228 E N 1.501 121.707 120.200 0.010 0.000 2.392 228 E HA 0.218 4.568 4.350 0.000 0.000 0.264 228 E C -0.548 176.017 176.600 -0.059 0.000 1.024 228 E CA -0.075 56.264 56.400 -0.102 0.000 0.903 228 E CB 1.390 30.942 29.700 -0.246 0.000 0.963 228 E HN 0.153 nan 8.360 nan 0.000 0.432 229 V N 0.909 120.755 119.914 -0.113 0.000 3.206 229 V HA 0.675 4.795 4.120 0.000 0.000 0.305 229 V C -1.636 174.451 176.094 -0.011 0.000 1.257 229 V CA -0.580 61.714 62.300 -0.010 0.000 1.057 229 V CB 2.269 34.110 31.823 0.029 0.000 1.075 229 V HN 0.729 nan 8.190 nan 0.000 0.443 230 A N 2.913 125.777 122.820 0.075 0.000 2.287 230 A HA 0.802 5.122 4.320 0.000 0.000 0.317 230 A C -1.093 176.519 177.584 0.046 0.000 1.220 230 A CA -0.438 51.667 52.037 0.114 0.000 0.835 230 A CB 1.272 20.379 19.000 0.178 0.000 1.180 230 A HN 0.913 nan 8.150 nan 0.000 0.500 231 V N 2.958 122.889 119.914 0.027 0.000 2.398 231 V HA 0.385 4.505 4.120 0.000 0.000 0.286 231 V C 0.194 176.263 176.094 -0.043 0.000 1.026 231 V CA -0.584 61.665 62.300 -0.084 0.000 0.868 231 V CB 1.519 33.131 31.823 -0.351 0.000 0.982 231 V HN 0.881 nan 8.190 nan 0.000 0.443 232 K N 5.633 126.026 120.400 -0.011 0.000 2.334 232 K HA 0.567 4.887 4.320 0.000 0.000 0.265 232 K C -0.984 175.652 176.600 0.061 0.000 1.039 232 K CA -0.456 55.848 56.287 0.029 0.000 0.920 232 K CB 0.700 33.212 32.500 0.020 0.000 1.160 232 K HN 0.665 nan 8.250 nan 0.000 0.451 233 I N 6.013 126.578 120.570 -0.010 0.000 2.307 233 I HA 0.207 4.377 4.170 0.000 0.000 0.287 233 I C -0.390 175.864 176.117 0.228 0.000 1.054 233 I CA -0.808 60.491 61.300 -0.001 0.000 1.218 233 I CB 0.242 38.093 38.000 -0.248 0.000 1.398 233 I HN 0.444 nan 8.210 nan 0.000 0.475 234 F N 3.380 123.507 119.950 0.295 0.000 2.444 234 F HA 0.118 4.645 4.527 0.000 0.000 0.331 234 F C 1.293 177.208 175.800 0.191 0.000 1.167 234 F CA 0.151 58.336 58.000 0.308 0.000 1.262 234 F CB 0.648 39.841 39.000 0.321 0.000 1.196 234 F HN 0.311 nan 8.300 nan 0.000 0.583 235 S N 0.542 116.438 115.700 0.327 0.000 2.513 235 S HA 0.168 4.638 4.470 0.000 0.000 0.276 235 S C 1.252 175.953 174.600 0.169 0.000 1.254 235 S CA -0.188 58.121 58.200 0.181 0.000 1.053 235 S CB 0.639 63.904 63.200 0.107 0.000 0.958 235 S HN 0.788 nan 8.310 nan 0.000 0.491 236 S N 5.693 121.442 115.700 0.082 0.000 2.389 236 S HA -0.308 4.162 4.470 0.000 0.000 0.231 236 S C 1.932 176.559 174.600 0.045 0.000 1.052 236 S CA 1.710 59.928 58.200 0.029 0.000 1.053 236 S CB -0.753 62.423 63.200 -0.039 0.000 0.886 236 S HN 0.929 nan 8.310 nan 0.000 0.456 237 R N 1.292 121.819 120.500 0.044 0.000 2.152 237 R HA -0.008 4.332 4.340 0.000 0.000 0.232 237 R C 0.734 177.103 176.300 0.115 0.000 1.117 237 R CA 1.537 57.669 56.100 0.054 0.000 0.981 237 R CB -0.551 29.770 30.300 0.035 0.000 0.870 237 R HN 0.355 nan 8.270 nan 0.000 0.451 238 E N 1.945 122.257 120.200 0.186 0.000 2.303 238 E HA -0.048 4.302 4.350 0.000 0.000 0.211 238 E C 0.902 177.694 176.600 0.319 0.000 1.223 238 E CA 0.236 56.811 56.400 0.291 0.000 1.344 238 E CB 0.436 30.395 29.700 0.432 0.000 1.299 238 E HN 0.688 nan 8.360 nan 0.000 0.441 239 E N 0.337 120.660 120.200 0.206 0.000 2.150 239 E HA -0.186 4.164 4.350 0.000 0.000 0.193 239 E C 1.935 178.706 176.600 0.284 0.000 0.985 239 E CA 0.555 57.077 56.400 0.202 0.000 0.814 239 E CB -0.034 29.726 29.700 0.100 0.000 0.752 239 E HN 0.051 nan 8.360 nan 0.000 0.466 240 R N 0.540 121.173 120.500 0.223 0.000 2.115 240 R HA -0.043 4.297 4.340 0.000 0.000 0.226 240 R C 2.413 178.852 176.300 0.231 0.000 1.100 240 R CA 1.280 57.513 56.100 0.220 0.000 0.980 240 R CB -0.155 30.241 30.300 0.159 0.000 0.875 240 R HN 0.165 nan 8.270 nan 0.000 0.445 241 S N -0.387 115.460 115.700 0.245 0.000 2.406 241 S HA -0.143 4.327 4.470 0.000 0.000 0.228 241 S C 1.384 176.042 174.600 0.096 0.000 1.020 241 S CA 0.859 59.209 58.200 0.250 0.000 0.965 241 S CB -0.226 63.221 63.200 0.412 0.000 0.798 241 S HN 0.561 nan 8.310 nan 0.000 0.488 242 W N 1.404 122.496 121.300 -0.346 0.000 2.352 242 W HA -0.107 4.553 4.660 0.000 0.000 0.322 242 W C 1.746 178.067 176.519 -0.330 0.000 1.208 242 W CA 1.593 58.377 57.345 -0.934 0.000 1.286 242 W CB -1.153 27.829 29.460 -0.797 0.000 1.167 242 W HN 0.317 nan 8.180 nan 0.000 0.469 243 F N 1.938 121.729 119.950 -0.266 0.000 2.027 243 F HA -0.307 4.220 4.527 0.000 0.000 0.297 243 F C 2.606 178.161 175.800 -0.408 0.000 1.129 243 F CA 2.983 60.686 58.000 -0.495 0.000 1.195 243 F CB -0.993 37.964 39.000 -0.072 0.000 0.960 243 F HN -0.170 nan 8.300 nan 0.000 0.485 244 R N -0.001 120.360 120.500 -0.231 0.000 2.133 244 R HA -0.251 4.089 4.340 0.000 0.000 0.247 244 R C 2.294 178.377 176.300 -0.362 0.000 1.151 244 R CA 2.031 57.953 56.100 -0.297 0.000 0.971 244 R CB -0.663 29.601 30.300 -0.060 0.000 0.866 244 R HN 0.508 nan 8.270 nan 0.000 0.447 245 E N -0.120 119.906 120.200 -0.290 0.000 2.047 245 E HA -0.142 4.208 4.350 0.000 0.000 0.191 245 E C 1.955 178.382 176.600 -0.289 0.000 0.987 245 E CA 1.054 57.352 56.400 -0.170 0.000 0.799 245 E CB -0.013 29.696 29.700 0.015 0.000 0.752 245 E HN 0.364 nan 8.360 nan 0.000 0.449 246 A N 1.060 123.528 122.820 -0.586 0.000 1.883 246 A HA -0.268 4.052 4.320 0.000 0.000 0.217 246 A C 2.047 179.215 177.584 -0.693 0.000 1.186 246 A CA 1.958 53.565 52.037 -0.717 0.000 0.624 246 A CB -0.692 17.725 19.000 -0.972 0.000 0.822 246 A HN 0.322 nan 8.150 nan 0.000 0.444 247 E N 0.091 119.786 120.200 -0.842 0.000 2.118 247 E HA -0.166 4.184 4.350 0.000 0.000 0.195 247 E C 1.623 177.937 176.600 -0.476 0.000 0.992 247 E CA 1.745 57.690 56.400 -0.758 0.000 0.804 247 E CB -0.314 28.770 29.700 -1.027 0.000 0.741 247 E HN 0.663 nan 8.360 nan 0.000 0.458 248 I N -0.896 119.410 120.570 -0.440 0.000 2.585 248 I HA -0.123 4.047 4.170 0.000 0.000 0.254 248 I C 1.295 177.177 176.117 -0.391 0.000 1.129 248 I CA 0.355 61.429 61.300 -0.375 0.000 1.455 248 I CB -0.138 37.633 38.000 -0.383 0.000 1.111 248 I HN 0.107 nan 8.210 nan 0.000 0.433 249 Y N 1.304 121.295 120.300 -0.514 0.000 2.736 249 Y HA -0.142 4.408 4.550 0.000 0.000 0.298 249 Y C 0.988 176.598 175.900 -0.483 0.000 1.156 249 Y CA 0.812 58.568 58.100 -0.574 0.000 1.384 249 Y CB -0.165 37.672 38.460 -1.038 0.000 0.976 249 Y HN 0.263 nan 8.280 nan 0.000 0.556 250 Q N 0.244 119.878 119.800 -0.278 0.000 2.773 250 Q HA 0.170 4.510 4.340 0.000 0.000 0.373 250 Q C -0.429 175.508 176.000 -0.105 0.000 0.940 250 Q CA -0.248 55.473 55.803 -0.136 0.000 1.015 250 Q CB 0.568 29.229 28.738 -0.129 0.000 1.349 250 Q HN 0.139 nan 8.270 nan 0.000 0.413 251 T N -2.660 111.843 114.554 -0.085 0.000 3.060 251 T HA 0.278 4.628 4.350 0.000 0.000 0.367 251 T C 1.280 175.969 174.700 -0.019 0.000 1.229 251 T CA -0.163 61.898 62.100 -0.065 0.000 1.104 251 T CB 0.731 69.546 68.868 -0.088 0.000 1.083 251 T HN 0.265 nan 8.240 nan 0.000 0.524 252 V N 1.428 121.336 119.914 -0.009 0.000 2.041 252 V HA -0.408 3.712 4.120 0.000 0.000 0.153 252 V C 1.384 177.497 176.094 0.032 0.000 1.458 252 V CA 2.629 64.933 62.300 0.008 0.000 2.001 252 V CB -1.689 30.133 31.823 -0.002 0.000 1.116 252 V HN 0.811 nan 8.190 nan 0.000 0.557 253 M N -0.880 118.749 119.600 0.049 0.000 2.596 253 M HA 0.408 4.888 4.480 0.000 0.000 0.364 253 M C 1.281 177.702 176.300 0.201 0.000 1.158 253 M CA 0.121 55.481 55.300 0.100 0.000 0.940 253 M CB 1.095 33.739 32.600 0.074 0.000 1.388 253 M HN 0.500 nan 8.290 nan 0.000 0.522 254 L N 1.191 122.494 121.223 0.133 0.000 2.072 254 L HA 0.086 4.426 4.340 0.000 0.000 0.205 254 L C 1.313 178.203 176.870 0.033 0.000 1.079 254 L CA 1.522 56.435 54.840 0.122 0.000 0.752 254 L CB -0.243 41.814 42.059 -0.004 0.000 0.906 254 L HN 0.224 nan 8.230 nan 0.000 0.436 255 R N 0.060 120.598 120.500 0.063 0.000 2.485 255 R HA -0.028 4.312 4.340 0.000 0.000 0.304 255 R C -0.747 175.584 176.300 0.051 0.000 0.934 255 R CA 0.793 56.931 56.100 0.064 0.000 1.102 255 R CB -0.391 29.956 30.300 0.078 0.000 0.906 255 R HN 0.600 nan 8.270 nan 0.000 0.407 256 H N 0.679 119.669 119.070 -0.133 0.000 3.046 256 H HA 0.045 4.601 4.556 0.000 0.000 0.361 256 H C 0.138 175.413 175.328 -0.088 0.000 1.235 256 H CA -0.548 55.395 56.048 -0.175 0.000 1.146 256 H CB 1.520 30.956 29.762 -0.543 0.000 1.859 256 H HN 0.699 nan 8.280 nan 0.000 0.548 257 E N 1.610 121.760 120.200 -0.083 0.000 2.339 257 E HA -0.201 4.149 4.350 0.000 0.000 0.201 257 E C -0.039 176.683 176.600 0.203 0.000 1.015 257 E CA 1.250 57.674 56.400 0.040 0.000 0.841 257 E CB 0.113 29.742 29.700 -0.118 0.000 0.754 257 E HN 0.458 nan 8.360 nan 0.000 0.508 258 N N 0.040 119.012 118.700 0.453 0.000 2.401 258 N HA 0.211 4.951 4.740 0.000 0.000 0.264 258 N C -0.962 174.548 175.510 -0.001 0.000 1.238 258 N CA 0.086 53.211 53.050 0.125 0.000 0.889 258 N CB 0.999 39.515 38.487 0.049 0.000 1.196 258 N HN 0.084 nan 8.380 nan 0.000 0.511 259 I N 1.407 122.003 120.570 0.043 0.000 2.529 259 I HA 0.124 4.294 4.170 0.000 0.000 0.284 259 I C -0.307 175.892 176.117 0.136 0.000 1.088 259 I CA -1.016 60.297 61.300 0.021 0.000 1.062 259 I CB 2.377 40.330 38.000 -0.078 0.000 1.218 259 I HN -0.138 nan 8.210 nan 0.000 0.442 260 L N 6.156 127.489 121.223 0.184 0.000 2.972 260 L HA -0.095 4.245 4.340 0.000 0.000 0.312 260 L C 0.877 177.906 176.870 0.264 0.000 1.169 260 L CA 0.807 55.801 54.840 0.257 0.000 0.873 260 L CB -0.014 42.214 42.059 0.283 0.000 1.237 260 L HN 0.745 nan 8.230 nan 0.000 0.510 261 G N 5.497 114.420 108.800 0.205 0.000 2.334 261 G HA2 0.192 4.152 3.960 0.000 0.000 0.261 261 G HA3 0.192 4.152 3.960 0.000 0.000 0.261 261 G C -0.552 174.420 174.900 0.120 0.000 1.257 261 G CA -0.493 44.699 45.100 0.154 0.000 0.935 261 G HN 0.629 nan 8.290 nan 0.000 0.480 262 F N 3.086 123.025 119.950 -0.019 0.000 2.384 262 F HA 0.563 5.090 4.527 0.000 0.000 0.338 262 F C 0.749 176.494 175.800 -0.091 0.000 1.103 262 F CA -1.070 56.854 58.000 -0.127 0.000 1.157 262 F CB 0.960 39.916 39.000 -0.074 0.000 1.167 262 F HN 0.317 nan 8.300 nan 0.000 0.529 263 I N 2.306 122.257 120.570 -1.031 0.000 3.809 263 I HA 0.426 4.596 4.170 0.000 0.000 0.245 263 I C 0.029 175.495 176.117 -1.086 0.000 1.119 263 I CA -0.101 60.718 61.300 -0.801 0.000 1.597 263 I CB 0.185 37.905 38.000 -0.466 0.000 1.605 263 I HN 0.602 nan 8.210 nan 0.000 0.441 264 A N 0.565 122.796 122.820 -0.980 0.000 2.556 264 A HA 0.877 5.197 4.320 0.000 0.000 0.294 264 A C -1.405 176.087 177.584 -0.153 0.000 1.091 264 A CA -0.338 51.372 52.037 -0.544 0.000 0.704 264 A CB 1.598 20.448 19.000 -0.250 0.000 1.300 264 A HN 0.264 nan 8.150 nan 0.000 0.406 265 A N 0.542 123.460 122.820 0.164 0.000 2.386 265 A HA 0.823 5.143 4.320 0.000 0.000 0.311 265 A C -1.251 176.560 177.584 0.378 0.000 1.068 265 A CA -0.237 52.023 52.037 0.372 0.000 0.743 265 A CB 1.470 20.648 19.000 0.298 0.000 1.258 265 A HN 1.041 nan 8.150 nan 0.000 0.429 266 D N 0.705 121.421 120.400 0.527 0.000 2.871 266 D HA 0.400 5.040 4.640 0.000 0.000 0.209 266 D C -1.078 175.312 176.300 0.149 0.000 1.292 266 D CA -0.368 53.820 54.000 0.313 0.000 0.869 266 D CB 1.010 41.882 40.800 0.120 0.000 1.663 266 D HN 0.569 nan 8.370 nan 0.000 0.557 267 N N 2.717 121.442 118.700 0.043 0.000 2.495 267 N HA 0.450 5.190 4.740 0.000 0.000 0.280 267 N C 0.118 175.525 175.510 -0.173 0.000 1.168 267 N CA -0.556 52.381 53.050 -0.188 0.000 0.978 267 N CB 2.038 40.415 38.487 -0.183 0.000 1.191 267 N HN 0.473 nan 8.380 nan 0.000 0.497 268 K N -1.154 119.127 120.400 -0.199 0.000 2.868 268 K HA 0.113 4.433 4.320 0.000 0.000 0.197 268 K C -0.375 176.158 176.600 -0.112 0.000 1.543 268 K CA -0.079 56.100 56.287 -0.178 0.000 1.212 268 K CB 0.288 32.615 32.500 -0.287 0.000 1.840 268 K HN 0.585 nan 8.250 nan 0.000 0.571 269 D N -0.122 120.232 120.400 -0.076 0.000 2.494 269 D HA 0.261 4.901 4.640 0.000 0.000 0.256 269 D C -0.534 175.766 176.300 -0.000 0.000 1.197 269 D CA -0.359 53.627 54.000 -0.024 0.000 1.096 269 D CB 0.734 41.548 40.800 0.023 0.000 1.191 269 D HN -0.058 nan 8.370 nan 0.000 0.608 270 N N -1.415 117.314 118.700 0.048 0.000 2.525 270 N HA 0.403 5.143 4.740 0.000 0.000 0.288 270 N C 0.822 176.376 175.510 0.073 0.000 1.242 270 N CA 0.054 53.133 53.050 0.048 0.000 0.905 270 N CB 0.899 39.416 38.487 0.050 0.000 1.258 270 N HN 0.555 nan 8.380 nan 0.000 0.551 271 G N 0.475 109.300 108.800 0.042 0.000 3.152 271 G HA2 -0.422 3.538 3.960 0.000 0.000 0.407 271 G HA3 -0.422 3.538 3.960 0.000 0.000 0.407 271 G C 1.147 176.044 174.900 -0.004 0.000 0.933 271 G CA 2.191 47.305 45.100 0.023 0.000 0.773 271 G HN 0.546 nan 8.290 nan 0.000 1.074 272 T N 0.065 114.598 114.554 -0.036 0.000 2.759 272 T HA -0.137 4.213 4.350 0.000 0.000 0.269 272 T C 1.663 176.176 174.700 -0.312 0.000 1.042 272 T CA 2.065 64.033 62.100 -0.220 0.000 1.140 272 T CB -0.235 68.413 68.868 -0.366 0.000 0.864 272 T HN 0.483 nan 8.240 nan 0.000 0.455 273 W N 1.934 123.229 121.300 -0.008 0.000 3.305 273 W HA 0.314 4.974 4.660 0.000 0.000 0.392 273 W C 0.651 177.155 176.519 -0.025 0.000 1.121 273 W CA -0.677 56.663 57.345 -0.009 0.000 1.909 273 W CB -0.778 28.676 29.460 -0.009 0.000 1.065 273 W HN -0.079 nan 8.180 nan 0.000 0.714 274 T N 1.841 116.457 114.554 0.103 0.000 2.906 274 T HA 0.028 4.378 4.350 0.000 0.000 0.320 274 T C 0.158 174.864 174.700 0.009 0.000 1.088 274 T CA 0.365 62.475 62.100 0.017 0.000 1.120 274 T CB 0.528 69.365 68.868 -0.052 0.000 1.000 274 T HN 0.053 nan 8.240 nan 0.000 0.550 275 Q N 2.105 121.872 119.800 -0.056 0.000 2.347 275 Q HA 0.415 4.755 4.340 0.000 0.000 0.265 275 Q C -0.969 174.962 176.000 -0.116 0.000 1.024 275 Q CA -0.379 55.414 55.803 -0.017 0.000 0.731 275 Q CB 1.333 30.056 28.738 -0.025 0.000 1.245 275 Q HN 0.509 nan 8.270 nan 0.000 0.472 276 L N 2.094 123.259 121.223 -0.096 0.000 2.275 276 L HA 0.555 4.895 4.340 0.000 0.000 0.288 276 L C -0.789 176.306 176.870 0.374 0.000 1.046 276 L CA -0.588 53.995 54.840 -0.427 0.000 0.805 276 L CB 0.509 41.816 42.059 -1.253 0.000 1.193 276 L HN 0.441 nan 8.230 nan 0.000 0.426 277 W N 3.772 125.174 121.300 0.172 0.000 2.864 277 W HA 0.701 5.361 4.660 0.000 0.000 0.343 277 W C -1.044 175.823 176.519 0.579 0.000 1.109 277 W CA -0.796 56.784 57.345 0.392 0.000 1.192 277 W CB 1.641 31.224 29.460 0.204 0.000 1.426 277 W HN 0.086 nan 8.180 nan 0.000 0.529 278 L N 1.871 123.475 121.223 0.636 0.000 2.464 278 L HA 0.690 5.030 4.340 0.000 0.000 0.266 278 L C -0.947 176.064 176.870 0.235 0.000 0.965 278 L CA -0.901 54.202 54.840 0.439 0.000 0.833 278 L CB 2.007 44.326 42.059 0.434 0.000 1.296 278 L HN 0.113 nan 8.230 nan 0.000 0.405 279 V N 2.092 122.061 119.914 0.091 0.000 2.656 279 V HA 0.919 5.039 4.120 0.000 0.000 0.307 279 V C -0.283 175.727 176.094 -0.141 0.000 1.051 279 V CA -0.402 61.885 62.300 -0.023 0.000 0.893 279 V CB 1.973 33.766 31.823 -0.051 0.000 0.999 279 V HN 0.883 nan 8.190 nan 0.000 0.426 280 S N 1.828 117.476 115.700 -0.088 0.000 2.720 280 S HA 0.580 5.051 4.470 0.000 0.000 0.287 280 S C -1.063 173.493 174.600 -0.073 0.000 1.168 280 S CA -1.023 57.118 58.200 -0.099 0.000 0.832 280 S CB 1.864 65.027 63.200 -0.061 0.000 1.166 280 S HN 0.563 nan 8.310 nan 0.000 0.493 281 D N 0.403 120.751 120.400 -0.087 0.000 2.362 281 D HA 0.178 4.818 4.640 0.000 0.000 0.238 281 D C -0.953 175.234 176.300 -0.189 0.000 1.212 281 D CA 0.538 54.453 54.000 -0.143 0.000 0.902 281 D CB 0.170 40.851 40.800 -0.199 0.000 1.180 281 D HN 0.565 nan 8.370 nan 0.000 0.445 282 Y N 0.853 120.946 120.300 -0.345 0.000 2.352 282 Y HA 0.197 4.747 4.550 0.000 0.000 0.339 282 Y C -0.653 175.024 175.900 -0.372 0.000 0.992 282 Y CA -0.609 57.332 58.100 -0.265 0.000 1.100 282 Y CB 0.894 39.292 38.460 -0.103 0.000 1.192 282 Y HN 0.262 nan 8.280 nan 0.000 0.458 283 H N 5.610 124.362 119.070 -0.529 0.000 2.792 283 H HA 0.152 4.708 4.556 0.000 0.000 0.298 283 H C 0.774 175.693 175.328 -0.683 0.000 1.042 283 H CA -0.329 55.456 56.048 -0.438 0.000 1.300 283 H CB 1.594 31.244 29.762 -0.187 0.000 1.431 283 H HN 0.889 nan 8.280 nan 0.000 0.496 284 E N 2.050 121.882 120.200 -0.614 0.000 2.108 284 E HA -0.254 4.096 4.350 0.000 0.000 0.203 284 E C 1.430 177.912 176.600 -0.197 0.000 1.022 284 E CA 1.581 57.722 56.400 -0.431 0.000 0.823 284 E CB 0.088 29.659 29.700 -0.214 0.000 0.744 284 E HN 0.561 nan 8.360 nan 0.000 0.456 285 H N -0.634 118.405 119.070 -0.051 0.000 2.422 285 H HA -0.020 4.536 4.556 0.000 0.000 0.298 285 H C 1.440 176.798 175.328 0.050 0.000 1.098 285 H CA 1.348 57.424 56.048 0.047 0.000 1.315 285 H CB -0.446 29.317 29.762 0.001 0.000 1.382 285 H HN 0.352 nan 8.280 nan 0.000 0.523 286 G N -0.423 108.437 108.800 0.100 0.000 2.508 286 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 286 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 286 G C -0.017 174.936 174.900 0.088 0.000 1.287 286 G CA 0.181 45.331 45.100 0.084 0.000 0.916 286 G HN 0.652 nan 8.290 nan 0.000 0.574 287 S N -0.402 115.367 115.700 0.116 0.000 2.593 287 S HA 0.463 4.933 4.470 0.000 0.000 0.269 287 S C 1.515 176.201 174.600 0.143 0.000 1.334 287 S CA 0.391 58.667 58.200 0.126 0.000 1.015 287 S CB 1.605 64.906 63.200 0.168 0.000 0.912 287 S HN 1.960 nan 8.310 nan 0.000 0.541 288 L N 1.435 122.734 121.223 0.126 0.000 2.131 288 L HA 0.046 4.386 4.340 0.000 0.000 0.210 288 L C 1.863 178.836 176.870 0.170 0.000 1.092 288 L CA 1.671 56.595 54.840 0.139 0.000 0.759 288 L CB -1.150 40.985 42.059 0.126 0.000 0.903 288 L HN 0.856 nan 8.230 nan 0.000 0.435 289 F N 0.151 120.120 119.950 0.032 0.000 2.146 289 F HA -0.192 4.335 4.527 0.000 0.000 0.298 289 F C 2.045 177.733 175.800 -0.187 0.000 1.096 289 F CA 1.864 59.818 58.000 -0.076 0.000 1.275 289 F CB -0.196 38.804 39.000 -0.000 0.000 1.008 289 F HN 0.173 nan 8.300 nan 0.000 0.480 290 D N -1.142 119.310 120.400 0.086 0.000 2.277 290 D HA -0.156 4.484 4.640 0.000 0.000 0.208 290 D C 1.741 177.969 176.300 -0.119 0.000 0.962 290 D CA 0.841 54.812 54.000 -0.047 0.000 0.865 290 D CB -0.391 40.470 40.800 0.102 0.000 0.939 290 D HN 0.404 nan 8.370 nan 0.000 0.510 291 Y N 0.935 121.148 120.300 -0.146 0.000 2.206 291 Y HA -0.093 4.457 4.550 0.000 0.000 0.292 291 Y C 1.888 177.692 175.900 -0.161 0.000 1.123 291 Y CA 0.797 58.843 58.100 -0.089 0.000 1.142 291 Y CB -0.145 38.298 38.460 -0.028 0.000 1.006 291 Y HN -0.171 nan 8.280 nan 0.000 0.518 292 L N 0.869 121.980 121.223 -0.186 0.000 2.362 292 L HA -0.152 4.188 4.340 0.000 0.000 0.219 292 L C 1.843 178.464 176.870 -0.415 0.000 1.134 292 L CA 1.235 55.924 54.840 -0.251 0.000 0.807 292 L CB -1.149 40.887 42.059 -0.039 0.000 0.927 292 L HN 0.370 nan 8.230 nan 0.000 0.447 293 N N -1.033 117.278 118.700 -0.648 0.000 2.182 293 N HA -0.085 4.655 4.740 0.000 0.000 0.186 293 N C 1.826 177.072 175.510 -0.440 0.000 1.036 293 N CA 0.345 53.058 53.050 -0.562 0.000 0.850 293 N CB 0.083 38.163 38.487 -0.680 0.000 1.010 293 N HN 0.167 nan 8.380 nan 0.000 0.432 294 R N 0.223 120.389 120.500 -0.557 0.000 2.159 294 R HA -0.081 4.259 4.340 0.000 0.000 0.237 294 R C -0.047 175.701 176.300 -0.921 0.000 1.131 294 R CA 1.339 56.974 56.100 -0.775 0.000 0.982 294 R CB 0.063 29.732 30.300 -1.052 0.000 0.868 294 R HN 0.266 nan 8.270 nan 0.000 0.453 295 Y N -2.346 117.712 120.300 -0.404 0.000 2.805 295 Y HA 0.281 4.831 4.550 0.000 0.000 0.323 295 Y C 0.656 176.310 175.900 -0.411 0.000 1.279 295 Y CA -1.058 56.789 58.100 -0.421 0.000 1.103 295 Y CB 1.018 39.129 38.460 -0.581 0.000 1.324 295 Y HN -0.167 nan 8.280 nan 0.000 0.498 296 T N -2.100 112.346 114.554 -0.180 0.000 2.762 296 T HA 0.859 5.209 4.350 0.000 0.000 0.272 296 T C -1.398 173.184 174.700 -0.196 0.000 0.982 296 T CA -0.851 61.092 62.100 -0.262 0.000 1.013 296 T CB 1.625 70.246 68.868 -0.412 0.000 1.309 296 T HN 0.627 nan 8.240 nan 0.000 0.572 297 V N -0.227 119.589 119.914 -0.162 0.000 3.120 297 V HA 0.541 4.661 4.120 0.000 0.000 0.303 297 V C -0.155 175.880 176.094 -0.099 0.000 1.238 297 V CA -0.633 61.598 62.300 -0.116 0.000 1.008 297 V CB 2.482 34.258 31.823 -0.080 0.000 1.064 297 V HN 1.279 nan 8.190 nan 0.000 0.434 298 T N 2.727 117.230 114.554 -0.085 0.000 2.748 298 T HA 0.160 4.510 4.350 0.000 0.000 0.304 298 T C 1.188 175.833 174.700 -0.091 0.000 1.041 298 T CA 0.096 62.150 62.100 -0.076 0.000 1.033 298 T CB 1.253 70.080 68.868 -0.068 0.000 0.995 298 T HN 0.525 nan 8.240 nan 0.000 0.536 299 V N 0.912 120.774 119.914 -0.087 0.000 2.515 299 V HA -0.123 3.998 4.120 0.000 0.000 0.250 299 V C 2.546 178.574 176.094 -0.109 0.000 1.058 299 V CA 2.043 64.278 62.300 -0.108 0.000 1.064 299 V CB -0.730 31.036 31.823 -0.094 0.000 0.675 299 V HN 0.953 nan 8.190 nan 0.000 0.461 300 E N 0.900 121.047 120.200 -0.088 0.000 2.028 300 E HA -0.162 4.188 4.350 0.000 0.000 0.191 300 E C 2.321 178.865 176.600 -0.093 0.000 0.988 300 E CA 1.528 57.878 56.400 -0.083 0.000 0.799 300 E CB -0.642 29.019 29.700 -0.066 0.000 0.755 300 E HN 0.462 nan 8.360 nan 0.000 0.447 301 G N 1.824 110.574 108.800 -0.084 0.000 2.513 301 G HA2 -0.374 3.586 3.960 0.000 0.000 0.219 301 G HA3 -0.374 3.586 3.960 0.000 0.000 0.219 301 G C 1.619 176.460 174.900 -0.098 0.000 1.160 301 G CA 1.310 46.363 45.100 -0.078 0.000 0.767 301 G HN 0.404 nan 8.290 nan 0.000 0.571 302 M N 0.077 119.602 119.600 -0.125 0.000 2.067 302 M HA -0.018 4.462 4.480 0.000 0.000 0.260 302 M C 2.561 178.732 176.300 -0.214 0.000 1.069 302 M CA 1.588 56.784 55.300 -0.173 0.000 1.117 302 M CB -0.271 32.200 32.600 -0.216 0.000 1.334 302 M HN 0.257 nan 8.290 nan 0.000 0.407 303 I N 0.231 120.683 120.570 -0.197 0.000 2.264 303 I HA -0.334 3.836 4.170 0.000 0.000 0.248 303 I C 2.538 178.552 176.117 -0.171 0.000 1.111 303 I CA 1.436 62.616 61.300 -0.201 0.000 1.382 303 I CB -0.650 37.259 38.000 -0.152 0.000 1.060 303 I HN 0.432 nan 8.210 nan 0.000 0.418 304 K N 1.390 121.710 120.400 -0.133 0.000 2.009 304 K HA -0.187 4.133 4.320 0.000 0.000 0.210 304 K C 2.196 178.723 176.600 -0.121 0.000 1.049 304 K CA 1.520 57.741 56.287 -0.109 0.000 0.929 304 K CB -0.123 32.322 32.500 -0.093 0.000 0.714 304 K HN 0.243 nan 8.250 nan 0.000 0.440 305 L N 0.272 121.414 121.223 -0.135 0.000 2.042 305 L HA -0.200 4.141 4.340 0.000 0.000 0.210 305 L C 2.649 179.425 176.870 -0.156 0.000 1.076 305 L CA 1.332 56.093 54.840 -0.131 0.000 0.749 305 L CB -0.646 41.347 42.059 -0.110 0.000 0.893 305 L HN 0.311 nan 8.230 nan 0.000 0.432 306 A N -0.036 122.615 122.820 -0.281 0.000 1.902 306 A HA -0.189 4.131 4.320 0.000 0.000 0.217 306 A C 2.322 179.773 177.584 -0.222 0.000 1.181 306 A CA 1.375 53.118 52.037 -0.490 0.000 0.623 306 A CB -0.701 17.773 19.000 -0.876 0.000 0.818 306 A HN 0.352 nan 8.150 nan 0.000 0.443 307 L N -0.208 120.921 121.223 -0.157 0.000 1.989 307 L HA -0.217 4.123 4.340 0.000 0.000 0.211 307 L C 2.848 179.710 176.870 -0.013 0.000 1.071 307 L CA 1.817 56.620 54.840 -0.061 0.000 0.749 307 L CB -0.395 41.629 42.059 -0.059 0.000 0.890 307 L HN 0.436 nan 8.230 nan 0.000 0.431 308 S N -0.580 115.103 115.700 -0.028 0.000 2.414 308 S HA -0.275 4.195 4.470 0.000 0.000 0.225 308 S C 1.786 176.392 174.600 0.010 0.000 1.041 308 S CA 2.190 60.387 58.200 -0.006 0.000 1.114 308 S CB -0.909 62.270 63.200 -0.035 0.000 1.064 308 S HN 0.503 nan 8.310 nan 0.000 0.420 309 T N 2.667 117.235 114.554 0.024 0.000 2.649 309 T HA -0.252 4.098 4.350 0.000 0.000 0.268 309 T C 2.051 176.786 174.700 0.058 0.000 1.036 309 T CA 1.649 63.786 62.100 0.062 0.000 1.157 309 T CB -0.830 68.133 68.868 0.159 0.000 0.861 309 T HN 0.526 nan 8.240 nan 0.000 0.445 310 A N 1.314 124.200 122.820 0.110 0.000 1.877 310 A HA -0.121 4.199 4.320 0.000 0.000 0.216 310 A C 2.645 180.237 177.584 0.013 0.000 1.186 310 A CA 2.145 54.231 52.037 0.081 0.000 0.620 310 A CB -0.962 18.122 19.000 0.139 0.000 0.822 310 A HN 0.478 nan 8.150 nan 0.000 0.443 311 S N -0.283 115.432 115.700 0.025 0.000 2.359 311 S HA -0.094 4.376 4.470 0.000 0.000 0.224 311 S C 2.091 176.639 174.600 -0.087 0.000 1.035 311 S CA 1.276 59.498 58.200 0.035 0.000 1.018 311 S CB -0.840 62.426 63.200 0.110 0.000 0.876 311 S HN 0.783 nan 8.310 nan 0.000 0.448 312 G N 1.424 110.136 108.800 -0.147 0.000 2.421 312 G HA2 -0.153 3.807 3.960 0.000 0.000 0.216 312 G HA3 -0.153 3.807 3.960 0.000 0.000 0.216 312 G C 1.403 176.193 174.900 -0.184 0.000 1.171 312 G CA 0.813 45.741 45.100 -0.286 0.000 0.775 312 G HN 0.406 nan 8.290 nan 0.000 0.543 313 L N 1.154 122.297 121.223 -0.134 0.000 2.141 313 L HA 0.210 4.550 4.340 0.000 0.000 0.209 313 L C 3.084 179.790 176.870 -0.274 0.000 1.094 313 L CA 1.842 56.551 54.840 -0.219 0.000 0.763 313 L CB -0.450 41.457 42.059 -0.253 0.000 0.908 313 L HN 0.241 nan 8.230 nan 0.000 0.437 314 A N -1.220 121.518 122.820 -0.138 0.000 1.865 314 A HA -0.306 4.014 4.320 0.000 0.000 0.217 314 A C 2.396 179.996 177.584 0.027 0.000 1.191 314 A CA 1.859 53.865 52.037 -0.051 0.000 0.623 314 A CB -1.093 17.912 19.000 0.008 0.000 0.826 314 A HN 0.669 nan 8.150 nan 0.000 0.444 315 H N -0.102 118.910 119.070 -0.097 0.000 2.321 315 H HA -0.032 4.524 4.556 0.000 0.000 0.300 315 H C 1.989 177.301 175.328 -0.027 0.000 1.087 315 H CA 1.873 57.882 56.048 -0.065 0.000 1.319 315 H CB -0.453 29.179 29.762 -0.218 0.000 1.379 315 H HN 0.389 nan 8.280 nan 0.000 0.501 316 L N -0.178 121.171 121.223 0.210 0.000 2.079 316 L HA -0.221 4.119 4.340 0.000 0.000 0.210 316 L C 2.600 179.627 176.870 0.263 0.000 1.081 316 L CA 1.468 56.425 54.840 0.194 0.000 0.752 316 L CB -0.368 41.739 42.059 0.080 0.000 0.896 316 L HN 0.453 nan 8.230 nan 0.000 0.433 317 H N -1.894 117.228 119.070 0.088 0.000 2.436 317 H HA -0.034 4.522 4.556 0.000 0.000 0.294 317 H C 1.347 176.730 175.328 0.091 0.000 1.048 317 H CA -0.354 55.757 56.048 0.104 0.000 1.353 317 H CB 0.246 30.050 29.762 0.070 0.000 1.414 317 H HN 0.239 nan 8.280 nan 0.000 0.536 318 M N 1.845 121.542 119.600 0.161 0.000 2.245 318 M HA -0.049 4.431 4.480 0.000 0.000 0.312 318 M C -0.080 176.234 176.300 0.023 0.000 1.070 318 M CA 0.936 56.267 55.300 0.052 0.000 1.162 318 M CB 0.680 33.248 32.600 -0.054 0.000 1.448 318 M HN 0.188 nan 8.290 nan 0.000 0.446 319 E N 3.249 123.456 120.200 0.012 0.000 2.317 319 E HA 0.583 4.933 4.350 0.000 0.000 0.270 319 E C -1.810 174.779 176.600 -0.019 0.000 0.885 319 E CA -0.697 55.705 56.400 0.004 0.000 0.760 319 E CB 1.743 31.464 29.700 0.036 0.000 1.227 319 E HN 0.738 nan 8.360 nan 0.000 0.434 320 I N 4.447 125.002 120.570 -0.026 0.000 2.476 320 I HA 0.156 4.326 4.170 0.000 0.000 0.281 320 I C 0.613 176.718 176.117 -0.021 0.000 1.040 320 I CA -0.559 60.726 61.300 -0.026 0.000 1.094 320 I CB 1.779 39.757 38.000 -0.036 0.000 1.219 320 I HN 0.424 nan 8.210 nan 0.000 0.450 321 V N 4.305 124.210 119.914 -0.016 0.000 2.970 321 V HA -0.043 4.077 4.120 0.000 0.000 0.260 321 V C 1.791 177.874 176.094 -0.019 0.000 1.100 321 V CA 0.944 63.233 62.300 -0.018 0.000 1.122 321 V CB -1.141 30.674 31.823 -0.012 0.000 0.721 321 V HN 0.883 nan 8.190 nan 0.000 0.483 322 G N 0.562 109.353 108.800 -0.016 0.000 2.846 322 G HA2 0.024 3.984 3.960 0.000 0.000 0.257 322 G HA3 0.024 3.984 3.960 0.000 0.000 0.257 322 G C 1.086 175.976 174.900 -0.017 0.000 1.253 322 G CA 0.647 45.738 45.100 -0.014 0.000 0.918 322 G HN 0.320 nan 8.290 nan 0.000 0.597 323 T N 0.222 114.767 114.554 -0.015 0.000 2.904 323 T HA -0.099 4.251 4.350 0.000 0.000 0.267 323 T C 2.011 176.701 174.700 -0.017 0.000 1.059 323 T CA 1.589 63.679 62.100 -0.017 0.000 1.137 323 T CB -0.037 68.823 68.868 -0.014 0.000 0.879 323 T HN 0.679 nan 8.240 nan 0.000 0.467 324 Q N 1.429 121.221 119.800 -0.013 0.000 2.222 324 Q HA 0.281 4.621 4.340 0.000 0.000 0.206 324 Q C 0.674 176.667 176.000 -0.011 0.000 0.877 324 Q CA -0.269 55.527 55.803 -0.011 0.000 0.958 324 Q CB 0.017 28.751 28.738 -0.008 0.000 1.075 324 Q HN 0.364 nan 8.270 nan 0.000 0.483 325 G N 1.696 110.486 108.800 -0.016 0.000 2.504 325 G HA2 0.354 4.314 3.960 0.000 0.000 0.288 325 G HA3 0.354 4.314 3.960 0.000 0.000 0.288 325 G C -0.661 174.225 174.900 -0.023 0.000 1.182 325 G CA -0.683 44.406 45.100 -0.019 0.000 0.894 325 G HN 0.338 nan 8.290 nan 0.000 0.521 326 K N 0.809 121.196 120.400 -0.023 0.000 2.123 326 K HA 0.651 4.971 4.320 0.000 0.000 0.248 326 K C -2.715 173.866 176.600 -0.031 0.000 0.969 326 K CA -1.743 54.531 56.287 -0.023 0.000 0.882 326 K CB 2.556 35.056 32.500 -0.001 0.000 1.080 326 K HN 0.273 nan 8.250 nan 0.000 0.441 327 P HA 0.130 nan 4.420 nan 0.000 0.280 327 P C -0.850 176.443 177.300 -0.011 0.000 1.272 327 P CA -0.583 62.485 63.100 -0.053 0.000 0.819 327 P CB 1.179 32.817 31.700 -0.103 0.000 1.122 328 A N 1.513 124.337 122.820 0.007 0.000 2.407 328 A HA 0.501 4.821 4.320 0.000 0.000 0.248 328 A C 0.183 177.853 177.584 0.143 0.000 1.082 328 A CA -0.233 51.874 52.037 0.118 0.000 0.785 328 A CB -0.536 18.592 19.000 0.213 0.000 1.020 328 A HN 0.474 nan 8.150 nan 0.000 0.489 329 I N 0.912 121.636 120.570 0.256 0.000 2.533 329 I HA 0.522 4.692 4.170 0.000 0.000 0.290 329 I C 0.219 176.516 176.117 0.301 0.000 1.056 329 I CA -0.404 61.040 61.300 0.239 0.000 1.057 329 I CB 2.138 40.186 38.000 0.080 0.000 1.240 329 I HN 0.690 nan 8.210 nan 0.000 0.423 330 A N 4.053 127.026 122.820 0.255 0.000 2.304 330 A HA 0.386 4.706 4.320 0.000 0.000 0.323 330 A C 0.435 178.087 177.584 0.113 0.000 1.195 330 A CA -0.350 51.726 52.037 0.065 0.000 0.826 330 A CB 0.418 19.281 19.000 -0.227 0.000 1.184 330 A HN 0.974 nan 8.150 nan 0.000 0.496 331 H N 1.766 120.887 119.070 0.085 0.000 2.276 331 H HA -0.034 4.522 4.556 0.000 0.000 0.301 331 H C 0.704 176.042 175.328 0.016 0.000 1.073 331 H CA 1.872 57.941 56.048 0.035 0.000 1.311 331 H CB -0.023 29.765 29.762 0.043 0.000 1.379 331 H HN 0.776 nan 8.280 nan 0.000 0.494 332 R N -0.384 120.279 120.500 0.271 0.000 3.919 332 R HA -0.166 4.174 4.340 0.000 0.000 0.412 332 R C -1.000 175.379 176.300 0.131 0.000 1.102 332 R CA 0.929 57.133 56.100 0.174 0.000 1.082 332 R CB -1.936 28.436 30.300 0.119 0.000 1.671 332 R HN 0.557 nan 8.270 nan 0.000 0.540 333 D N 0.132 120.524 120.400 -0.012 0.000 3.937 333 D HA 0.198 4.838 4.640 0.000 0.000 0.250 333 D C -0.574 175.376 176.300 -0.583 0.000 1.434 333 D CA -0.157 53.747 54.000 -0.159 0.000 0.834 333 D CB 0.176 41.010 40.800 0.056 0.000 1.395 333 D HN 0.098 nan 8.370 nan 0.000 0.778 334 L N 1.708 122.588 121.223 -0.571 0.000 2.436 334 L HA 0.518 4.858 4.340 0.000 0.000 0.265 334 L C 0.100 176.685 176.870 -0.476 0.000 1.168 334 L CA 0.195 54.722 54.840 -0.522 0.000 0.815 334 L CB 0.731 42.617 42.059 -0.288 0.000 1.109 334 L HN 0.310 nan 8.230 nan 0.000 0.462 335 K N -0.721 119.432 120.400 -0.413 0.000 2.976 335 K HA 0.014 4.334 4.320 0.000 0.000 0.326 335 K C 0.233 176.737 176.600 -0.159 0.000 1.180 335 K CA -0.069 55.858 56.287 -0.599 0.000 0.936 335 K CB 0.173 31.994 32.500 -1.131 0.000 1.355 335 K HN 0.439 nan 8.250 nan 0.000 0.388 336 S N 1.315 117.059 115.700 0.074 0.000 2.434 336 S HA -0.285 4.185 4.470 0.000 0.000 0.243 336 S C 1.099 175.820 174.600 0.202 0.000 1.045 336 S CA 1.617 59.962 58.200 0.241 0.000 1.019 336 S CB -0.533 62.959 63.200 0.486 0.000 0.811 336 S HN 0.672 nan 8.310 nan 0.000 0.485 337 K N 0.878 121.333 120.400 0.092 0.000 2.426 337 K HA 0.206 4.526 4.320 0.000 0.000 0.193 337 K C 0.298 176.918 176.600 0.034 0.000 1.028 337 K CA 0.309 56.619 56.287 0.037 0.000 1.047 337 K CB -0.023 32.400 32.500 -0.128 0.000 0.821 337 K HN 0.254 nan 8.250 nan 0.000 0.513 338 N N 0.694 119.405 118.700 0.019 0.000 2.328 338 N HA 0.235 4.975 4.740 0.000 0.000 0.247 338 N C -0.920 174.635 175.510 0.074 0.000 1.165 338 N CA 0.157 53.237 53.050 0.050 0.000 0.873 338 N CB 0.620 39.127 38.487 0.033 0.000 1.125 338 N HN 0.063 nan 8.380 nan 0.000 0.513 339 I N 0.618 121.228 120.570 0.067 0.000 2.619 339 I HA 0.354 4.524 4.170 0.000 0.000 0.292 339 I C -0.682 175.456 176.117 0.035 0.000 1.100 339 I CA -0.728 60.603 61.300 0.053 0.000 1.043 339 I CB 2.356 40.385 38.000 0.049 0.000 1.239 339 I HN -0.307 nan 8.210 nan 0.000 0.420 340 L N 5.498 126.717 121.223 -0.007 0.000 2.332 340 L HA 0.713 5.053 4.340 0.000 0.000 0.269 340 L C -0.448 176.315 176.870 -0.179 0.000 1.016 340 L CA -1.136 53.673 54.840 -0.052 0.000 0.809 340 L CB 2.055 44.107 42.059 -0.011 0.000 1.280 340 L HN 0.397 nan 8.230 nan 0.000 0.447 341 V N -1.048 118.735 119.914 -0.218 0.000 2.444 341 V HA 0.484 4.604 4.120 0.000 0.000 0.294 341 V C -0.322 175.601 176.094 -0.284 0.000 1.022 341 V CA -0.877 61.222 62.300 -0.335 0.000 0.850 341 V CB 1.171 32.638 31.823 -0.593 0.000 0.992 341 V HN 0.642 nan 8.190 nan 0.000 0.426 342 K N 3.401 123.606 120.400 -0.325 0.000 2.180 342 K HA 0.317 4.637 4.320 0.000 0.000 0.251 342 K C 0.806 177.396 176.600 -0.018 0.000 1.014 342 K CA -0.443 55.729 56.287 -0.192 0.000 0.913 342 K CB 1.175 33.564 32.500 -0.185 0.000 1.008 342 K HN 0.686 nan 8.250 nan 0.000 0.490 343 K N 1.233 121.681 120.400 0.080 0.000 2.074 343 K HA -0.192 4.128 4.320 0.000 0.000 0.209 343 K C 1.228 177.860 176.600 0.053 0.000 1.048 343 K CA 1.860 58.226 56.287 0.132 0.000 0.926 343 K CB -0.235 32.301 32.500 0.061 0.000 0.713 343 K HN 0.591 nan 8.250 nan 0.000 0.444 344 N N 0.614 119.314 118.700 0.001 0.000 2.523 344 N HA -0.037 4.703 4.740 0.000 0.000 0.208 344 N C 0.587 176.056 175.510 -0.069 0.000 1.313 344 N CA 1.018 54.053 53.050 -0.026 0.000 0.853 344 N CB -0.334 38.140 38.487 -0.021 0.000 1.090 344 N HN 0.297 nan 8.380 nan 0.000 0.463 345 G N -1.060 107.671 108.800 -0.115 0.000 2.258 345 G HA2 -0.286 3.674 3.960 0.000 0.000 0.274 345 G HA3 -0.286 3.674 3.960 0.000 0.000 0.274 345 G C -0.079 174.712 174.900 -0.182 0.000 1.021 345 G CA 0.910 45.899 45.100 -0.186 0.000 0.798 345 G HN 0.535 nan 8.290 nan 0.000 0.507 346 T N -0.954 113.499 114.554 -0.168 0.000 2.948 346 T HA 0.652 5.002 4.350 0.000 0.000 0.285 346 T C 0.501 175.092 174.700 -0.181 0.000 1.019 346 T CA 0.014 62.029 62.100 -0.141 0.000 1.013 346 T CB 2.009 70.821 68.868 -0.092 0.000 1.117 346 T HN 0.386 nan 8.240 nan 0.000 0.533 347 C N 1.060 120.278 119.300 -0.136 0.000 2.710 347 C HA 0.921 5.381 4.460 0.000 0.000 0.367 347 C C -0.206 174.720 174.990 -0.106 0.000 1.315 347 C CA -0.845 58.090 59.018 -0.138 0.000 1.764 347 C CB 0.698 28.388 27.740 -0.085 0.000 2.182 347 C HN 1.147 nan 8.230 nan 0.000 0.491 348 C N 0.597 119.846 119.300 -0.086 0.000 2.924 348 C HA 0.473 4.933 4.460 0.000 0.000 0.400 348 C C -0.842 174.153 174.990 0.010 0.000 1.032 348 C CA -0.788 58.209 59.018 -0.036 0.000 1.236 348 C CB -1.307 26.413 27.740 -0.033 0.000 1.660 348 C HN 0.749 nan 8.230 nan 0.000 0.510 349 I N 2.973 123.555 120.570 0.019 0.000 2.880 349 I HA 0.387 4.557 4.170 0.000 0.000 0.296 349 I C 0.944 177.117 176.117 0.094 0.000 1.220 349 I CA 1.228 62.567 61.300 0.065 0.000 1.435 349 I CB -0.106 37.926 38.000 0.054 0.000 1.339 349 I HN 1.104 nan 8.210 nan 0.000 0.583 350 A N 4.490 127.394 122.820 0.140 0.000 2.539 350 A HA 0.418 4.738 4.320 0.000 0.000 0.272 350 A C -0.127 177.546 177.584 0.149 0.000 1.286 350 A CA -0.521 51.616 52.037 0.167 0.000 0.792 350 A CB 0.656 19.745 19.000 0.149 0.000 1.355 350 A HN 0.790 nan 8.150 nan 0.000 0.472 351 D N -0.583 119.913 120.400 0.160 0.000 3.359 351 D HA -0.122 4.518 4.640 0.000 0.000 0.212 351 D C -0.415 175.873 176.300 -0.019 0.000 1.160 351 D CA 0.658 54.724 54.000 0.110 0.000 1.008 351 D CB -0.429 40.438 40.800 0.112 0.000 0.809 351 D HN 0.439 nan 8.370 nan 0.000 0.387 352 L N 1.756 122.904 121.223 -0.125 0.000 2.928 352 L HA 0.217 4.557 4.340 0.000 0.000 0.246 352 L C 2.325 179.078 176.870 -0.195 0.000 1.239 352 L CA 0.154 54.772 54.840 -0.371 0.000 1.035 352 L CB 0.498 42.173 42.059 -0.639 0.000 1.360 352 L HN 0.365 nan 8.230 nan 0.000 0.529 353 G N 0.102 108.883 108.800 -0.033 0.000 2.509 353 G HA2 -0.124 3.836 3.960 0.000 0.000 0.218 353 G HA3 -0.124 3.836 3.960 0.000 0.000 0.218 353 G C 1.367 176.275 174.900 0.014 0.000 1.124 353 G CA 0.479 45.591 45.100 0.020 0.000 0.776 353 G HN 0.341 nan 8.290 nan 0.000 0.547 354 L N 0.035 121.266 121.223 0.014 0.000 2.515 354 L HA 0.364 4.704 4.340 0.000 0.000 0.223 354 L C 1.944 178.803 176.870 -0.019 0.000 1.079 354 L CA -0.140 54.719 54.840 0.032 0.000 0.857 354 L CB -0.176 41.937 42.059 0.089 0.000 1.050 354 L HN 0.182 nan 8.230 nan 0.000 0.476 355 A N 1.141 123.914 122.820 -0.077 0.000 2.639 355 A HA 0.203 4.523 4.320 0.000 0.000 0.229 355 A C 0.004 177.530 177.584 -0.097 0.000 1.062 355 A CA 0.464 52.437 52.037 -0.107 0.000 0.761 355 A CB -0.052 18.820 19.000 -0.215 0.000 0.988 355 A HN 0.172 nan 8.150 nan 0.000 0.510 356 V N -0.007 119.864 119.914 -0.073 0.000 2.823 356 V HA 0.839 4.959 4.120 0.000 0.000 0.312 356 V C -0.312 175.796 176.094 0.024 0.000 1.072 356 V CA -1.158 61.105 62.300 -0.062 0.000 0.937 356 V CB 1.821 33.550 31.823 -0.158 0.000 1.013 356 V HN 0.954 nan 8.190 nan 0.000 0.430 357 R N 1.450 121.917 120.500 -0.054 0.000 2.532 357 R HA 0.614 4.954 4.340 0.000 0.000 0.295 357 R C -1.197 174.948 176.300 -0.258 0.000 0.968 357 R CA -0.683 55.347 56.100 -0.116 0.000 0.916 357 R CB 1.561 31.788 30.300 -0.121 0.000 1.124 357 R HN 1.013 nan 8.270 nan 0.000 0.463 358 H N 0.793 119.520 119.070 -0.572 0.000 2.800 358 H HA 0.167 4.723 4.556 0.000 0.000 0.322 358 H C -1.418 173.665 175.328 -0.408 0.000 0.979 358 H CA -0.819 54.788 56.048 -0.735 0.000 1.277 358 H CB 0.990 29.738 29.762 -1.689 0.000 1.484 358 H HN 0.481 nan 8.280 nan 0.000 0.512 359 D N 3.215 123.208 120.400 -0.677 0.000 2.325 359 D HA 0.063 4.703 4.640 0.000 0.000 0.251 359 D C 1.040 176.989 176.300 -0.585 0.000 1.196 359 D CA 0.417 54.137 54.000 -0.467 0.000 0.866 359 D CB 1.123 41.747 40.800 -0.293 0.000 1.101 359 D HN 0.618 nan 8.370 nan 0.000 0.476 360 S N 3.888 119.402 115.700 -0.311 0.000 2.351 360 S HA -0.281 4.189 4.470 0.000 0.000 0.220 360 S C 2.182 176.705 174.600 -0.128 0.000 1.035 360 S CA 0.968 59.086 58.200 -0.136 0.000 1.031 360 S CB -0.908 62.282 63.200 -0.017 0.000 0.928 360 S HN 0.569 nan 8.310 nan 0.000 0.433 361 A N 2.468 125.222 122.820 -0.109 0.000 1.863 361 A HA -0.202 4.118 4.320 0.000 0.000 0.218 361 A C 2.578 180.111 177.584 -0.087 0.000 1.233 361 A CA 3.244 55.233 52.037 -0.081 0.000 0.655 361 A CB -1.979 16.977 19.000 -0.073 0.000 0.839 361 A HN 0.976 nan 8.150 nan 0.000 0.454 362 T N -3.191 111.294 114.554 -0.116 0.000 3.169 362 T HA 0.242 4.592 4.350 0.000 0.000 0.250 362 T C 0.359 174.991 174.700 -0.113 0.000 1.111 362 T CA 0.936 62.978 62.100 -0.098 0.000 1.010 362 T CB -0.588 68.225 68.868 -0.092 0.000 0.984 362 T HN 0.574 nan 8.240 nan 0.000 0.537 363 D N 1.858 122.158 120.400 -0.167 0.000 2.886 363 D HA -0.158 4.482 4.640 0.000 0.000 0.221 363 D C -0.033 176.196 176.300 -0.118 0.000 1.227 363 D CA 1.358 55.267 54.000 -0.152 0.000 0.746 363 D CB -1.115 39.681 40.800 -0.006 0.000 0.935 363 D HN 0.809 nan 8.370 nan 0.000 0.399 364 T N -0.809 113.599 114.554 -0.243 0.000 2.864 364 T HA 0.731 5.081 4.350 0.000 0.000 0.299 364 T C 0.037 174.645 174.700 -0.152 0.000 1.166 364 T CA -1.101 60.929 62.100 -0.116 0.000 1.007 364 T CB 1.468 70.281 68.868 -0.092 0.000 1.219 364 T HN 0.183 nan 8.240 nan 0.000 0.506 365 I N 1.709 122.263 120.570 -0.026 0.000 2.478 365 I HA 0.356 4.526 4.170 0.000 0.000 0.287 365 I C -0.822 175.285 176.117 -0.016 0.000 1.042 365 I CA -1.014 60.276 61.300 -0.016 0.000 1.067 365 I CB 1.799 39.878 38.000 0.133 0.000 1.233 365 I HN 0.881 nan 8.210 nan 0.000 0.431 366 D N 7.649 128.018 120.400 -0.052 0.000 2.350 366 D HA 0.528 5.168 4.640 0.000 0.000 0.249 366 D C -0.753 175.538 176.300 -0.015 0.000 1.119 366 D CA 0.026 54.009 54.000 -0.029 0.000 0.886 366 D CB 1.053 41.827 40.800 -0.043 0.000 1.195 366 D HN 0.344 nan 8.370 nan 0.000 0.437 367 I N -0.667 119.910 120.570 0.012 0.000 2.741 367 I HA 0.469 4.639 4.170 0.000 0.000 0.288 367 I C 0.125 176.272 176.117 0.050 0.000 1.482 367 I CA -1.045 60.269 61.300 0.023 0.000 1.050 367 I CB 0.802 38.820 38.000 0.031 0.000 1.388 367 I HN 0.437 nan 8.210 nan 0.000 0.428 368 A N 4.774 127.630 122.820 0.061 0.000 1.887 368 A HA 0.479 4.799 4.320 0.000 0.000 0.210 368 A C -1.271 176.374 177.584 0.102 0.000 1.221 368 A CA 0.838 52.921 52.037 0.077 0.000 0.635 368 A CB -0.938 18.115 19.000 0.089 0.000 0.881 368 A HN 0.709 nan 8.150 nan 0.000 0.456 369 P HA 0.280 nan 4.420 nan 0.000 0.220 369 P C -1.486 175.988 177.300 0.291 0.000 1.828 369 P CA -0.393 62.843 63.100 0.226 0.000 1.159 369 P CB 0.205 32.029 31.700 0.207 0.000 1.758 370 N N 4.542 123.412 118.700 0.283 0.000 3.124 370 N HA 0.060 4.800 4.740 0.000 0.000 0.284 370 N C 0.416 176.156 175.510 0.383 0.000 1.209 370 N CA 0.268 53.485 53.050 0.278 0.000 1.149 370 N CB -0.021 38.573 38.487 0.179 0.000 1.434 370 N HN 0.651 nan 8.380 nan 0.000 0.529 371 H N -1.003 118.138 119.070 0.118 0.000 3.432 371 H HA 0.188 4.744 4.556 0.000 0.000 0.277 371 H C -0.751 174.637 175.328 0.100 0.000 1.555 371 H CA -0.714 55.391 56.048 0.096 0.000 1.232 371 H CB 0.451 30.252 29.762 0.064 0.000 1.859 371 H HN 0.011 nan 8.280 nan 0.000 0.844 372 R N 1.063 121.382 120.500 -0.301 0.000 2.442 372 R HA 0.506 4.846 4.340 0.000 0.000 0.291 372 R C -0.250 175.782 176.300 -0.447 0.000 1.069 372 R CA 0.563 56.502 56.100 -0.269 0.000 1.022 372 R CB 0.108 30.350 30.300 -0.097 0.000 0.976 372 R HN 0.589 nan 8.270 nan 0.000 0.443 373 V N 0.416 120.216 119.914 -0.189 0.000 3.282 373 V HA 0.914 5.034 4.120 0.000 0.000 0.295 373 V C -0.064 176.026 176.094 -0.007 0.000 1.451 373 V CA -0.426 61.808 62.300 -0.111 0.000 1.062 373 V CB 1.116 32.884 31.823 -0.092 0.000 1.128 373 V HN 1.064 nan 8.190 nan 0.000 0.456 374 G N 0.360 109.178 108.800 0.030 0.000 2.712 374 G HA2 0.150 4.110 3.960 0.000 0.000 0.683 374 G HA3 0.150 4.110 3.960 0.000 0.000 0.683 374 G C -0.350 174.592 174.900 0.069 0.000 1.320 374 G CA -0.296 44.839 45.100 0.058 0.000 0.847 374 G HN 1.777 nan 8.290 nan 0.000 0.553 375 T N 1.329 115.937 114.554 0.090 0.000 2.867 375 T HA 0.287 4.637 4.350 0.000 0.000 0.297 375 T C 1.726 176.521 174.700 0.159 0.000 0.989 375 T CA 0.659 62.839 62.100 0.133 0.000 1.159 375 T CB 1.167 70.145 68.868 0.183 0.000 0.928 375 T HN 0.670 nan 8.240 nan 0.000 0.538 376 K N 2.301 122.769 120.400 0.112 0.000 2.063 376 K HA -0.095 4.225 4.320 0.000 0.000 0.208 376 K C 2.351 178.997 176.600 0.077 0.000 1.048 376 K CA 1.132 57.462 56.287 0.072 0.000 0.928 376 K CB -0.112 32.407 32.500 0.031 0.000 0.713 376 K HN 0.462 nan 8.250 nan 0.000 0.442 377 R N -0.458 120.105 120.500 0.107 0.000 2.091 377 R HA -0.170 4.170 4.340 0.000 0.000 0.238 377 R C 1.253 177.575 176.300 0.037 0.000 1.136 377 R CA 1.652 57.770 56.100 0.030 0.000 0.959 377 R CB -0.179 30.122 30.300 0.002 0.000 0.856 377 R HN 0.264 nan 8.270 nan 0.000 0.437 378 Y N -0.265 120.120 120.300 0.142 0.000 2.490 378 Y HA 0.172 4.722 4.550 0.000 0.000 0.281 378 Y C 0.658 176.711 175.900 0.255 0.000 1.174 378 Y CA -0.235 57.987 58.100 0.204 0.000 1.295 378 Y CB -0.072 38.474 38.460 0.144 0.000 1.062 378 Y HN 0.016 nan 8.280 nan 0.000 0.522 379 M N 1.162 120.916 119.600 0.258 0.000 2.290 379 M HA 0.082 4.562 4.480 0.000 0.000 0.356 379 M C 0.575 176.907 176.300 0.054 0.000 1.448 379 M CA 0.127 55.504 55.300 0.129 0.000 0.993 379 M CB 0.285 32.905 32.600 0.034 0.000 1.934 379 M HN 0.293 nan 8.290 nan 0.000 0.461 380 A N 6.679 129.453 122.820 -0.077 0.000 2.332 380 A HA 0.403 4.723 4.320 0.000 0.000 0.258 380 A C -1.980 175.308 177.584 -0.494 0.000 1.087 380 A CA -1.425 50.240 52.037 -0.620 0.000 0.802 380 A CB -0.239 18.502 19.000 -0.431 0.000 1.042 380 A HN 0.676 nan 8.150 nan 0.000 0.489 381 P HA -0.253 nan 4.420 nan 0.000 0.209 381 P C 0.997 178.165 177.300 -0.220 0.000 1.167 381 P CA 2.186 65.086 63.100 -0.334 0.000 0.941 381 P CB -0.073 31.456 31.700 -0.285 0.000 0.787 382 E N -0.831 119.252 120.200 -0.194 0.000 2.172 382 E HA -0.219 4.131 4.350 0.000 0.000 0.213 382 E C 1.891 178.413 176.600 -0.131 0.000 1.051 382 E CA 1.746 58.060 56.400 -0.145 0.000 0.860 382 E CB -1.402 28.212 29.700 -0.143 0.000 0.755 382 E HN 0.062 nan 8.360 nan 0.000 0.462 383 V N 0.719 120.551 119.914 -0.137 0.000 2.515 383 V HA -0.181 3.940 4.120 0.000 0.000 0.250 383 V C 2.139 178.183 176.094 -0.084 0.000 1.058 383 V CA 1.351 63.593 62.300 -0.096 0.000 1.064 383 V CB -0.362 31.420 31.823 -0.069 0.000 0.675 383 V HN 0.249 nan 8.190 nan 0.000 0.461 384 L N 0.727 121.884 121.223 -0.111 0.000 2.291 384 L HA -0.050 4.290 4.340 0.000 0.000 0.214 384 L C 1.728 178.549 176.870 -0.082 0.000 1.120 384 L CA 1.329 56.111 54.840 -0.098 0.000 0.799 384 L CB -0.282 41.699 42.059 -0.131 0.000 0.925 384 L HN 0.554 nan 8.230 nan 0.000 0.446 385 D N -2.732 117.618 120.400 -0.084 0.000 2.501 385 D HA -0.075 4.565 4.640 0.000 0.000 0.224 385 D C 0.473 176.739 176.300 -0.056 0.000 1.202 385 D CA -0.028 53.932 54.000 -0.067 0.000 0.829 385 D CB 0.085 40.842 40.800 -0.072 0.000 1.023 385 D HN 0.047 nan 8.370 nan 0.000 0.499 386 D N 0.884 121.251 120.400 -0.055 0.000 3.067 386 D HA -0.231 4.409 4.640 0.000 0.000 0.216 386 D C 1.147 177.411 176.300 -0.059 0.000 1.162 386 D CA 1.281 55.254 54.000 -0.045 0.000 0.960 386 D CB -1.183 39.603 40.800 -0.023 0.000 1.129 386 D HN 0.430 nan 8.370 nan 0.000 0.408 387 S N -0.473 115.184 115.700 -0.072 0.000 2.595 387 S HA -0.019 4.451 4.470 0.000 0.000 0.235 387 S C 1.208 175.749 174.600 -0.099 0.000 0.974 387 S CA -0.175 57.978 58.200 -0.077 0.000 0.942 387 S CB 0.062 63.217 63.200 -0.075 0.000 0.766 387 S HN 0.520 nan 8.310 nan 0.000 0.536 388 I N 2.306 122.808 120.570 -0.114 0.000 2.696 388 I HA 0.109 4.279 4.170 0.000 0.000 0.284 388 I C 0.191 176.205 176.117 -0.171 0.000 1.129 388 I CA -0.210 60.995 61.300 -0.159 0.000 1.410 388 I CB 0.649 38.534 38.000 -0.192 0.000 1.399 388 I HN 0.277 nan 8.210 nan 0.000 0.579 389 N N 7.758 126.327 118.700 -0.218 0.000 2.801 389 N HA 0.200 4.940 4.740 0.000 0.000 0.235 389 N C 0.463 175.824 175.510 -0.248 0.000 1.069 389 N CA -0.563 52.352 53.050 -0.224 0.000 0.946 389 N CB 0.631 38.944 38.487 -0.289 0.000 1.212 389 N HN 0.686 nan 8.380 nan 0.000 0.509 390 M N 1.358 120.844 119.600 -0.191 0.000 2.763 390 M HA -0.118 4.362 4.480 0.000 0.000 0.244 390 M C 1.861 178.214 176.300 0.088 0.000 1.065 390 M CA 0.856 56.079 55.300 -0.128 0.000 1.070 390 M CB -0.170 32.484 32.600 0.090 0.000 1.494 390 M HN 0.439 nan 8.290 nan 0.000 0.546 391 K N 0.404 120.815 120.400 0.019 0.000 2.076 391 K HA -0.015 4.305 4.320 0.000 0.000 0.204 391 K C 0.191 176.958 176.600 0.278 0.000 1.051 391 K CA 0.749 57.101 56.287 0.109 0.000 0.949 391 K CB 0.270 32.763 32.500 -0.012 0.000 0.726 391 K HN 0.395 nan 8.250 nan 0.000 0.443 392 H N -1.076 118.021 119.070 0.045 0.000 2.467 392 H HA 0.046 4.602 4.556 0.000 0.000 0.331 392 H C -0.001 175.389 175.328 0.104 0.000 1.120 392 H CA -0.775 55.311 56.048 0.064 0.000 1.270 392 H CB 1.290 31.048 29.762 -0.006 0.000 1.466 392 H HN 0.083 nan 8.280 nan 0.000 0.504 393 F N 2.083 122.098 119.950 0.108 0.000 2.206 393 F HA -0.107 4.420 4.527 0.000 0.000 0.298 393 F C 1.942 177.776 175.800 0.055 0.000 1.090 393 F CA 0.926 59.007 58.000 0.135 0.000 1.323 393 F CB 0.202 39.077 39.000 -0.208 0.000 1.028 393 F HN 0.554 nan 8.300 nan 0.000 0.492 394 E N 0.029 120.194 120.200 -0.059 0.000 2.331 394 E HA -0.146 4.204 4.350 0.000 0.000 0.199 394 E C 2.256 178.738 176.600 -0.197 0.000 1.008 394 E CA 1.049 57.355 56.400 -0.157 0.000 0.843 394 E CB -0.611 29.055 29.700 -0.057 0.000 0.761 394 E HN 0.377 nan 8.360 nan 0.000 0.507 395 S N 0.348 115.912 115.700 -0.227 0.000 2.399 395 S HA -0.068 4.402 4.470 0.000 0.000 0.231 395 S C 1.695 176.048 174.600 -0.413 0.000 1.022 395 S CA 0.815 58.817 58.200 -0.331 0.000 0.983 395 S CB -0.283 62.637 63.200 -0.466 0.000 0.803 395 S HN 0.262 nan 8.310 nan 0.000 0.480 396 F N 1.552 121.315 119.950 -0.311 0.000 2.270 396 F HA 0.120 4.647 4.527 0.000 0.000 0.295 396 F C 2.358 177.932 175.800 -0.377 0.000 1.087 396 F CA 0.544 58.335 58.000 -0.347 0.000 1.365 396 F CB -0.170 38.529 39.000 -0.502 0.000 1.056 396 F HN 0.015 nan 8.300 nan 0.000 0.506 397 K N 0.353 120.519 120.400 -0.390 0.000 2.057 397 K HA -0.128 4.192 4.320 0.000 0.000 0.207 397 K C 2.097 178.653 176.600 -0.074 0.000 1.049 397 K CA 1.193 57.201 56.287 -0.465 0.000 0.931 397 K CB -0.198 31.948 32.500 -0.591 0.000 0.714 397 K HN 0.214 nan 8.250 nan 0.000 0.440 398 R N 0.422 120.879 120.500 -0.072 0.000 2.096 398 R HA -0.098 4.242 4.340 0.000 0.000 0.235 398 R C 2.392 178.733 176.300 0.070 0.000 1.127 398 R CA 1.253 57.362 56.100 0.015 0.000 0.968 398 R CB -0.363 29.927 30.300 -0.016 0.000 0.861 398 R HN 0.178 nan 8.270 nan 0.000 0.440 399 A N 1.542 124.383 122.820 0.035 0.000 1.877 399 A HA -0.201 4.119 4.320 0.000 0.000 0.216 399 A C 1.507 179.197 177.584 0.178 0.000 1.186 399 A CA 1.866 53.957 52.037 0.089 0.000 0.620 399 A CB -0.447 18.583 19.000 0.050 0.000 0.822 399 A HN 0.153 nan 8.150 nan 0.000 0.443 400 D N -0.142 120.356 120.400 0.162 0.000 2.182 400 D HA -0.131 4.509 4.640 0.000 0.000 0.201 400 D C 1.725 178.114 176.300 0.148 0.000 0.986 400 D CA 0.823 54.934 54.000 0.184 0.000 0.847 400 D CB -0.163 40.828 40.800 0.318 0.000 0.942 400 D HN 0.339 nan 8.370 nan 0.000 0.467 401 I N -0.005 120.661 120.570 0.160 0.000 2.233 401 I HA -0.230 3.940 4.170 0.000 0.000 0.243 401 I C 2.212 178.382 176.117 0.087 0.000 1.093 401 I CA 0.866 62.212 61.300 0.078 0.000 1.380 401 I CB -1.067 36.982 38.000 0.082 0.000 1.067 401 I HN 0.101 nan 8.210 nan 0.000 0.413 402 Y N 2.328 122.679 120.300 0.085 0.000 2.128 402 Y HA -0.245 4.306 4.550 0.000 0.000 0.284 402 Y C 2.543 178.584 175.900 0.235 0.000 1.154 402 Y CA 2.106 60.320 58.100 0.191 0.000 1.149 402 Y CB -0.425 38.146 38.460 0.185 0.000 0.976 402 Y HN 0.091 nan 8.280 nan 0.000 0.505 403 A N 0.835 123.795 122.820 0.233 0.000 1.933 403 A HA -0.207 4.113 4.320 0.000 0.000 0.218 403 A C 2.492 180.124 177.584 0.081 0.000 1.175 403 A CA 1.741 53.882 52.037 0.173 0.000 0.628 403 A CB -0.935 18.209 19.000 0.241 0.000 0.814 403 A HN 0.709 nan 8.150 nan 0.000 0.444 404 M N -0.235 119.351 119.600 -0.023 0.000 2.213 404 M HA -0.097 4.384 4.480 0.000 0.000 0.263 404 M C 2.006 178.105 176.300 -0.335 0.000 1.062 404 M CA 1.691 56.898 55.300 -0.155 0.000 1.105 404 M CB -0.381 32.073 32.600 -0.242 0.000 1.385 404 M HN 0.422 nan 8.290 nan 0.000 0.417 405 G N 0.745 109.354 108.800 -0.318 0.000 2.421 405 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 405 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 405 G C 1.385 176.336 174.900 0.084 0.000 1.171 405 G CA 0.677 45.538 45.100 -0.398 0.000 0.775 405 G HN 0.466 nan 8.290 nan 0.000 0.543 406 L N 0.444 121.862 121.223 0.325 0.000 2.187 406 L HA -0.108 4.232 4.340 0.000 0.000 0.213 406 L C 2.842 180.003 176.870 0.486 0.000 1.100 406 L CA 0.407 55.494 54.840 0.413 0.000 0.765 406 L CB -0.316 41.826 42.059 0.138 0.000 0.904 406 L HN 0.121 nan 8.230 nan 0.000 0.437 407 V N -1.277 118.870 119.914 0.389 0.000 2.591 407 V HA -0.200 3.921 4.120 0.000 0.000 0.249 407 V C 2.124 178.519 176.094 0.503 0.000 1.053 407 V CA 1.375 63.935 62.300 0.432 0.000 1.068 407 V CB -0.494 31.518 31.823 0.315 0.000 0.689 407 V HN 0.311 nan 8.190 nan 0.000 0.462 408 F N -1.170 118.879 119.950 0.164 0.000 2.146 408 F HA -0.216 4.311 4.527 0.000 0.000 0.298 408 F C 2.319 178.191 175.800 0.120 0.000 1.096 408 F CA 1.442 59.479 58.000 0.063 0.000 1.275 408 F CB -0.293 38.683 39.000 -0.039 0.000 1.008 408 F HN 0.292 nan 8.300 nan 0.000 0.480 409 W N 2.132 123.623 121.300 0.318 0.000 2.304 409 W HA -0.255 4.405 4.660 0.000 0.000 0.315 409 W C 2.200 178.890 176.519 0.284 0.000 1.233 409 W CA 2.189 59.756 57.345 0.371 0.000 1.261 409 W CB -0.397 29.336 29.460 0.456 0.000 1.150 409 W HN 0.046 nan 8.180 nan 0.000 0.494 410 E N -0.180 120.246 120.200 0.377 0.000 2.077 410 E HA -0.246 4.104 4.350 0.000 0.000 0.193 410 E C 2.140 178.762 176.600 0.036 0.000 0.989 410 E CA 1.830 58.315 56.400 0.142 0.000 0.800 410 E CB -0.561 29.368 29.700 0.383 0.000 0.746 410 E HN 0.397 nan 8.360 nan 0.000 0.452 411 I N 1.170 121.788 120.570 0.081 0.000 2.315 411 I HA -0.226 3.944 4.170 0.000 0.000 0.248 411 I C 2.586 178.618 176.117 -0.141 0.000 1.117 411 I CA 0.787 62.082 61.300 -0.008 0.000 1.404 411 I CB -0.314 37.660 38.000 -0.044 0.000 1.071 411 I HN 0.063 nan 8.210 nan 0.000 0.419 412 A N 1.030 123.702 122.820 -0.247 0.000 1.877 412 A HA -0.198 4.122 4.320 0.000 0.000 0.216 412 A C 2.387 179.828 177.584 -0.238 0.000 1.186 412 A CA 1.362 53.109 52.037 -0.483 0.000 0.620 412 A CB -0.596 17.763 19.000 -1.069 0.000 0.822 412 A HN 0.280 nan 8.150 nan 0.000 0.443 413 R N -0.780 119.673 120.500 -0.079 0.000 2.119 413 R HA -0.136 4.204 4.340 0.000 0.000 0.246 413 R C 1.542 177.832 176.300 -0.016 0.000 1.146 413 R CA 1.462 57.553 56.100 -0.015 0.000 0.962 413 R CB -0.275 29.805 30.300 -0.366 0.000 0.863 413 R HN 0.299 nan 8.270 nan 0.000 0.442 414 R N 0.163 120.617 120.500 -0.076 0.000 2.325 414 R HA 0.047 4.387 4.340 0.000 0.000 0.214 414 R C 0.248 176.482 176.300 -0.110 0.000 0.961 414 R CA 0.021 56.069 56.100 -0.087 0.000 1.086 414 R CB -0.765 29.491 30.300 -0.074 0.000 1.037 414 R HN 0.149 nan 8.270 nan 0.000 0.493 415 C N 2.062 121.305 119.300 -0.096 0.000 2.416 415 C HA 0.306 4.766 4.460 0.000 0.000 0.355 415 C C 0.858 175.830 174.990 -0.031 0.000 1.211 415 C CA -0.463 58.487 59.018 -0.113 0.000 1.699 415 C CB -0.708 26.909 27.740 -0.206 0.000 2.310 415 C HN 0.346 nan 8.230 nan 0.000 0.539 416 S N 6.602 122.284 115.700 -0.030 0.000 2.411 416 S HA 0.556 5.026 4.470 0.000 0.000 0.294 416 S C -0.392 174.229 174.600 0.036 0.000 1.115 416 S CA -0.494 57.746 58.200 0.066 0.000 1.071 416 S CB -0.133 63.110 63.200 0.071 0.000 0.967 416 S HN 0.711 nan 8.310 nan 0.000 0.488 417 I N 4.584 125.181 120.570 0.046 0.000 2.328 417 I HA 0.404 4.574 4.170 0.000 0.000 0.287 417 I C 1.167 177.301 176.117 0.028 0.000 1.012 417 I CA -0.505 60.807 61.300 0.019 0.000 1.195 417 I CB 1.022 39.027 38.000 0.008 0.000 1.350 417 I HN 0.906 nan 8.210 nan 0.000 0.464 418 G N 4.311 113.123 108.800 0.021 0.000 2.176 418 G HA2 -0.153 3.807 3.960 0.000 0.000 0.252 418 G HA3 -0.153 3.807 3.960 0.000 0.000 0.252 418 G C 0.960 175.875 174.900 0.025 0.000 1.024 418 G CA 0.340 45.450 45.100 0.017 0.000 0.755 418 G HN 1.385 nan 8.290 nan 0.000 0.507 419 G N -1.118 107.715 108.800 0.055 0.000 2.234 419 G HA2 -0.199 3.762 3.960 0.000 0.000 0.260 419 G HA3 -0.199 3.762 3.960 0.000 0.000 0.260 419 G C 0.674 175.595 174.900 0.036 0.000 0.987 419 G CA 0.831 45.975 45.100 0.073 0.000 0.625 419 G HN 2.230 nan 8.290 nan 0.000 0.532 420 I N -0.352 120.220 120.570 0.003 0.000 2.385 420 I HA 0.848 5.018 4.170 0.000 0.000 0.294 420 I C 0.212 176.305 176.117 -0.039 0.000 0.988 420 I CA -0.670 60.562 61.300 -0.112 0.000 1.265 420 I CB 1.343 39.309 38.000 -0.057 0.000 1.388 420 I HN 0.464 nan 8.210 nan 0.000 0.480 421 H N 1.995 121.067 119.070 0.003 0.000 2.969 421 H HA 0.451 5.007 4.556 0.000 0.000 0.304 421 H C -1.643 173.678 175.328 -0.013 0.000 1.400 421 H CA -0.940 55.112 56.048 0.008 0.000 1.182 421 H CB 0.860 30.615 29.762 -0.012 0.000 1.865 421 H HN 0.596 nan 8.280 nan 0.000 0.512 422 E N 0.933 121.216 120.200 0.139 0.000 2.312 422 E HA 0.210 4.560 4.350 0.000 0.000 0.259 422 E C -0.617 176.039 176.600 0.093 0.000 1.122 422 E CA -0.366 56.053 56.400 0.032 0.000 0.922 422 E CB 0.634 30.296 29.700 -0.063 0.000 1.109 422 E HN 0.558 nan 8.360 nan 0.000 0.442 423 D N -0.221 120.176 120.400 -0.006 0.000 2.283 423 D HA 0.066 4.706 4.640 0.000 0.000 0.248 423 D C -0.675 175.563 176.300 -0.104 0.000 1.072 423 D CA -0.532 53.466 54.000 -0.004 0.000 0.929 423 D CB 0.130 40.917 40.800 -0.021 0.000 1.182 423 D HN 0.330 nan 8.370 nan 0.000 0.433 424 Y N 0.734 120.951 120.300 -0.139 0.000 2.620 424 Y HA 0.169 4.719 4.550 0.000 0.000 0.330 424 Y C -0.347 175.452 175.900 -0.168 0.000 1.186 424 Y CA 0.750 58.748 58.100 -0.171 0.000 1.467 424 Y CB 0.412 38.749 38.460 -0.204 0.000 1.262 424 Y HN 0.173 nan 8.280 nan 0.000 0.550 425 Q N 5.571 124.691 119.800 -1.133 0.000 2.377 425 Q HA 0.380 4.720 4.340 0.000 0.000 0.279 425 Q C -1.135 174.562 176.000 -0.505 0.000 1.049 425 Q CA -0.849 54.539 55.803 -0.691 0.000 0.825 425 Q CB 2.456 30.660 28.738 -0.890 0.000 1.401 425 Q HN 0.806 nan 8.270 nan 0.000 0.404 426 L N 1.940 123.151 121.223 -0.021 0.000 2.466 426 L HA 0.405 4.745 4.340 0.000 0.000 0.257 426 L C -1.982 174.984 176.870 0.160 0.000 1.189 426 L CA -1.680 53.278 54.840 0.196 0.000 0.813 426 L CB 0.205 42.438 42.059 0.290 0.000 1.118 426 L HN 0.262 nan 8.230 nan 0.000 0.471 427 P HA 0.031 nan 4.420 nan 0.000 0.272 427 P C -0.813 176.280 177.300 -0.345 0.000 1.230 427 P CA 0.103 62.876 63.100 -0.544 0.000 0.788 427 P CB 0.128 31.410 31.700 -0.697 0.000 0.949 428 Y N -1.573 118.479 120.300 -0.413 0.000 4.469 428 Y HA -0.337 4.213 4.550 0.000 0.000 0.220 428 Y C 1.590 177.363 175.900 -0.213 0.000 1.078 428 Y CA 0.660 58.563 58.100 -0.328 0.000 1.881 428 Y CB -3.052 35.230 38.460 -0.296 0.000 1.608 428 Y HN 0.481 nan 8.280 nan 0.000 0.634 429 Y N 0.415 120.671 120.300 -0.074 0.000 2.151 429 Y HA -0.271 4.279 4.550 0.000 0.000 0.284 429 Y C 1.891 177.798 175.900 0.012 0.000 1.166 429 Y CA 1.712 59.816 58.100 0.007 0.000 1.163 429 Y CB -0.509 37.975 38.460 0.040 0.000 0.974 429 Y HN 0.321 nan 8.280 nan 0.000 0.511 430 D N -0.238 119.594 120.400 -0.947 0.000 2.367 430 D HA -0.020 4.620 4.640 0.000 0.000 0.207 430 D C 1.472 177.578 176.300 -0.322 0.000 1.034 430 D CA 0.380 54.004 54.000 -0.627 0.000 0.861 430 D CB -0.556 39.734 40.800 -0.851 0.000 0.943 430 D HN 0.533 nan 8.370 nan 0.000 0.515 431 L N -0.048 121.020 121.223 -0.259 0.000 2.585 431 L HA 0.312 4.652 4.340 0.000 0.000 0.226 431 L C -0.052 176.760 176.870 -0.097 0.000 1.113 431 L CA -0.137 54.622 54.840 -0.136 0.000 0.876 431 L CB 0.901 42.923 42.059 -0.060 0.000 1.072 431 L HN -0.018 nan 8.230 nan 0.000 0.468 432 V N -1.267 118.600 119.914 -0.078 0.000 3.167 432 V HA 0.376 4.496 4.120 0.000 0.000 0.293 432 V C -2.195 173.880 176.094 -0.031 0.000 1.379 432 V CA -1.355 60.907 62.300 -0.065 0.000 1.019 432 V CB 2.317 34.086 31.823 -0.091 0.000 1.115 432 V HN -0.105 nan 8.190 nan 0.000 0.442 433 P HA 0.089 nan 4.420 nan 0.000 0.277 433 P C -0.839 176.471 177.300 0.017 0.000 1.269 433 P CA 0.260 63.358 63.100 -0.003 0.000 0.840 433 P CB 0.215 31.910 31.700 -0.008 0.000 1.156 434 S N 0.699 116.417 115.700 0.031 0.000 2.480 434 S HA 0.254 4.724 4.470 0.000 0.000 0.286 434 S C -0.189 174.436 174.600 0.040 0.000 1.180 434 S CA -0.277 57.953 58.200 0.050 0.000 1.075 434 S CB -0.415 62.820 63.200 0.060 0.000 0.996 434 S HN 0.665 nan 8.310 nan 0.000 0.487 435 D N 3.197 123.626 120.400 0.049 0.000 2.848 435 D HA -0.086 4.554 4.640 0.000 0.000 0.245 435 D C -2.343 173.971 176.300 0.023 0.000 1.122 435 D CA -0.064 53.961 54.000 0.041 0.000 0.769 435 D CB -0.645 40.177 40.800 0.038 0.000 1.025 435 D HN 0.432 nan 8.370 nan 0.000 0.423 436 P HA 0.086 nan 4.420 nan 0.000 0.270 436 P C -0.259 177.035 177.300 -0.011 0.000 1.221 436 P CA -0.102 62.990 63.100 -0.013 0.000 0.788 436 P CB 0.511 32.188 31.700 -0.039 0.000 0.904 437 S N -0.765 114.921 115.700 -0.024 0.000 2.578 437 S HA 0.245 4.715 4.470 0.000 0.000 0.301 437 S C 0.970 175.550 174.600 -0.034 0.000 1.091 437 S CA -0.770 57.419 58.200 -0.019 0.000 1.032 437 S CB 1.011 64.200 63.200 -0.018 0.000 1.064 437 S HN 0.117 nan 8.310 nan 0.000 0.508 438 V N 1.617 121.515 119.914 -0.026 0.000 2.660 438 V HA -0.179 3.941 4.120 0.000 0.000 0.257 438 V C 2.599 178.661 176.094 -0.053 0.000 1.088 438 V CA 2.399 64.676 62.300 -0.039 0.000 1.106 438 V CB -1.277 30.531 31.823 -0.025 0.000 0.686 438 V HN 1.047 nan 8.190 nan 0.000 0.481 439 E N 0.389 120.562 120.200 -0.044 0.000 2.016 439 E HA -0.224 4.126 4.350 0.000 0.000 0.190 439 E C 2.196 178.756 176.600 -0.067 0.000 0.985 439 E CA 1.376 57.746 56.400 -0.049 0.000 0.802 439 E CB -0.112 29.567 29.700 -0.036 0.000 0.762 439 E HN 0.710 nan 8.360 nan 0.000 0.448 440 E N 0.034 120.194 120.200 -0.065 0.000 2.070 440 E HA -0.240 4.110 4.350 0.000 0.000 0.197 440 E C 2.206 178.733 176.600 -0.122 0.000 1.004 440 E CA 1.572 57.923 56.400 -0.081 0.000 0.805 440 E CB -0.113 29.546 29.700 -0.069 0.000 0.744 440 E HN 0.353 nan 8.360 nan 0.000 0.451 441 M N 0.197 119.716 119.600 -0.136 0.000 2.086 441 M HA -0.141 4.339 4.480 0.000 0.000 0.261 441 M C 2.319 178.498 176.300 -0.202 0.000 1.067 441 M CA 1.392 56.569 55.300 -0.205 0.000 1.116 441 M CB -0.914 31.577 32.600 -0.182 0.000 1.348 441 M HN 0.067 nan 8.290 nan 0.000 0.407 442 R N 0.552 120.966 120.500 -0.143 0.000 2.105 442 R HA -0.193 4.147 4.340 0.000 0.000 0.239 442 R C 2.269 178.493 176.300 -0.126 0.000 1.135 442 R CA 1.748 57.771 56.100 -0.128 0.000 0.967 442 R CB -0.105 30.139 30.300 -0.092 0.000 0.861 442 R HN 0.322 nan 8.270 nan 0.000 0.442 443 K N -0.064 120.266 120.400 -0.116 0.000 1.969 443 K HA -0.137 4.183 4.320 0.000 0.000 0.216 443 K C 1.929 178.456 176.600 -0.123 0.000 1.048 443 K CA 2.021 58.246 56.287 -0.103 0.000 0.948 443 K CB -0.201 32.246 32.500 -0.089 0.000 0.726 443 K HN 0.037 nan 8.250 nan 0.000 0.442 444 V N 0.860 120.681 119.914 -0.155 0.000 2.324 444 V HA -0.244 3.876 4.120 0.000 0.000 0.250 444 V C 2.294 178.269 176.094 -0.197 0.000 1.060 444 V CA 1.803 63.996 62.300 -0.178 0.000 1.042 444 V CB -0.341 31.339 31.823 -0.238 0.000 0.650 444 V HN 0.235 nan 8.190 nan 0.000 0.450 445 V N -2.017 117.747 119.914 -0.249 0.000 2.685 445 V HA -0.083 4.037 4.120 0.000 0.000 0.244 445 V C 2.195 178.203 176.094 -0.144 0.000 1.054 445 V CA 1.639 63.804 62.300 -0.225 0.000 1.076 445 V CB 0.144 31.781 31.823 -0.309 0.000 0.725 445 V HN 0.605 nan 8.190 nan 0.000 0.467 446 C N -0.882 118.337 119.300 -0.135 0.000 2.513 446 C HA 0.094 4.554 4.460 0.000 0.000 0.292 446 C C 2.483 177.428 174.990 -0.076 0.000 1.359 446 C CA 0.302 59.259 59.018 -0.102 0.000 1.778 446 C CB 0.271 27.950 27.740 -0.103 0.000 2.180 446 C HN 0.622 nan 8.230 nan 0.000 0.509 447 E N 0.992 121.145 120.200 -0.078 0.000 2.013 447 E HA -0.152 4.198 4.350 0.000 0.000 0.194 447 E C 2.037 178.604 176.600 -0.054 0.000 0.973 447 E CA 0.749 57.112 56.400 -0.061 0.000 0.842 447 E CB -0.154 29.509 29.700 -0.062 0.000 0.801 447 E HN 0.511 nan 8.360 nan 0.000 0.476 448 Q N 0.269 120.033 119.800 -0.061 0.000 2.368 448 Q HA -0.150 4.190 4.340 0.000 0.000 0.210 448 Q C -0.075 175.899 176.000 -0.043 0.000 0.982 448 Q CA 1.054 56.826 55.803 -0.052 0.000 0.884 448 Q CB -0.089 28.613 28.738 -0.061 0.000 0.933 448 Q HN 0.234 nan 8.270 nan 0.000 0.460 449 K N -0.307 120.063 120.400 -0.049 0.000 3.129 449 K HA -0.186 4.134 4.320 0.000 0.000 0.273 449 K C -0.747 175.842 176.600 -0.019 0.000 1.123 449 K CA 0.178 56.448 56.287 -0.029 0.000 0.800 449 K CB -2.125 30.371 32.500 -0.007 0.000 1.238 449 K HN 0.235 nan 8.250 nan 0.000 0.492 450 L N 0.528 121.727 121.223 -0.040 0.000 2.418 450 L HA 0.398 4.738 4.340 0.000 0.000 0.265 450 L C 0.610 177.477 176.870 -0.005 0.000 1.143 450 L CA -0.513 54.311 54.840 -0.027 0.000 0.809 450 L CB 0.733 42.769 42.059 -0.038 0.000 1.124 450 L HN 0.046 nan 8.230 nan 0.000 0.456 451 R N 1.378 121.832 120.500 -0.078 0.000 2.836 451 R HA 0.514 4.854 4.340 0.000 0.000 0.269 451 R C -2.568 173.419 176.300 -0.522 0.000 1.010 451 R CA -2.241 53.664 56.100 -0.325 0.000 0.930 451 R CB 1.133 31.245 30.300 -0.313 0.000 1.218 451 R HN 0.196 nan 8.270 nan 0.000 0.473 452 P HA 0.036 nan 4.420 nan 0.000 0.265 452 P C -0.862 176.247 177.300 -0.318 0.000 1.187 452 P CA 0.172 62.654 63.100 -1.031 0.000 0.766 452 P CB 0.388 30.938 31.700 -1.916 0.000 0.820 453 N N 2.907 121.551 118.700 -0.092 0.000 2.475 453 N HA 0.091 4.831 4.740 0.000 0.000 0.267 453 N C 0.025 175.646 175.510 0.185 0.000 1.169 453 N CA 0.209 53.296 53.050 0.062 0.000 0.947 453 N CB 0.405 38.915 38.487 0.038 0.000 1.061 453 N HN 0.353 nan 8.380 nan 0.000 0.466 454 I N 4.093 124.715 120.570 0.088 0.000 2.287 454 I HA 0.171 4.341 4.170 0.000 0.000 0.290 454 I C -1.773 174.126 176.117 -0.364 0.000 1.069 454 I CA -1.698 59.548 61.300 -0.090 0.000 1.237 454 I CB 0.569 38.655 38.000 0.144 0.000 1.418 454 I HN 0.150 nan 8.210 nan 0.000 0.481 455 P HA -0.059 nan 4.420 nan 0.000 0.269 455 P C 0.128 177.185 177.300 -0.405 0.000 1.185 455 P CA 0.388 63.050 63.100 -0.730 0.000 0.769 455 P CB 0.651 31.581 31.700 -1.284 0.000 0.809 456 N N 0.917 119.494 118.700 -0.204 0.000 2.251 456 N HA -0.086 4.654 4.740 0.000 0.000 0.181 456 N C 1.675 177.188 175.510 0.005 0.000 1.019 456 N CA 0.657 53.668 53.050 -0.065 0.000 0.862 456 N CB -0.332 38.131 38.487 -0.040 0.000 0.992 456 N HN 0.446 nan 8.380 nan 0.000 0.429 457 R N -0.223 120.279 120.500 0.003 0.000 2.200 457 R HA -0.108 4.232 4.340 0.000 0.000 0.234 457 R C 0.031 176.489 176.300 0.264 0.000 1.127 457 R CA 0.906 57.070 56.100 0.107 0.000 0.989 457 R CB -0.517 29.848 30.300 0.108 0.000 0.869 457 R HN 0.228 nan 8.270 nan 0.000 0.459 458 W N 1.693 122.989 121.300 -0.007 0.000 2.979 458 W HA 0.177 4.837 4.660 0.000 0.000 0.425 458 W C 0.699 177.216 176.519 -0.002 0.000 0.884 458 W CA -0.389 56.950 57.345 -0.010 0.000 2.044 458 W CB -0.069 29.387 29.460 -0.007 0.000 0.872 458 W HN 0.254 nan 8.180 nan 0.000 0.759 459 Q N -1.797 118.120 119.800 0.196 0.000 2.171 459 Q HA 0.054 4.394 4.340 0.000 0.000 0.250 459 Q C 1.936 177.982 176.000 0.077 0.000 0.791 459 Q CA 0.360 56.234 55.803 0.119 0.000 0.950 459 Q CB 0.095 28.887 28.738 0.089 0.000 1.151 459 Q HN 0.062 nan 8.270 nan 0.000 0.480 460 S N 1.354 117.101 115.700 0.078 0.000 2.404 460 S HA -0.109 4.361 4.470 0.000 0.000 0.216 460 S C 1.428 176.044 174.600 0.028 0.000 1.039 460 S CA 1.338 59.567 58.200 0.048 0.000 1.062 460 S CB -0.640 62.590 63.200 0.050 0.000 1.046 460 S HN 0.624 nan 8.310 nan 0.000 0.415 461 C N 1.795 121.105 119.300 0.016 0.000 2.443 461 C HA 0.621 5.081 4.460 0.000 0.000 0.369 461 C C 1.724 176.704 174.990 -0.018 0.000 1.241 461 C CA -0.784 58.229 59.018 -0.008 0.000 2.413 461 C CB 0.796 28.520 27.740 -0.027 0.000 2.451 461 C HN 0.602 nan 8.230 nan 0.000 0.595 462 E N 1.668 121.854 120.200 -0.023 0.000 2.085 462 E HA -0.087 4.263 4.350 0.000 0.000 0.194 462 E C 2.053 178.621 176.600 -0.052 0.000 0.994 462 E CA 2.198 58.582 56.400 -0.028 0.000 0.801 462 E CB -0.425 29.259 29.700 -0.026 0.000 0.743 462 E HN 0.880 nan 8.360 nan 0.000 0.453 463 A N 0.858 123.633 122.820 -0.075 0.000 1.848 463 A HA -0.219 4.101 4.320 0.000 0.000 0.217 463 A C 2.070 179.559 177.584 -0.158 0.000 1.220 463 A CA 1.879 53.846 52.037 -0.118 0.000 0.645 463 A CB -1.122 17.797 19.000 -0.135 0.000 0.842 463 A HN 0.363 nan 8.150 nan 0.000 0.451 464 L N -0.599 120.508 121.223 -0.193 0.000 2.189 464 L HA -0.141 4.199 4.340 0.000 0.000 0.214 464 L C 2.524 179.328 176.870 -0.110 0.000 1.097 464 L CA 2.047 56.718 54.840 -0.282 0.000 0.764 464 L CB -1.420 40.448 42.059 -0.318 0.000 0.900 464 L HN 0.506 nan 8.230 nan 0.000 0.436 465 R N -0.942 119.537 120.500 -0.034 0.000 2.073 465 R HA -0.083 4.257 4.340 0.000 0.000 0.229 465 R C 2.295 178.593 176.300 -0.002 0.000 1.120 465 R CA 0.884 56.996 56.100 0.021 0.000 0.967 465 R CB 0.068 30.381 30.300 0.022 0.000 0.862 465 R HN 0.140 nan 8.270 nan 0.000 0.436 466 V N 0.679 120.570 119.914 -0.038 0.000 2.307 466 V HA -0.271 3.849 4.120 0.000 0.000 0.245 466 V C 2.412 178.475 176.094 -0.051 0.000 1.045 466 V CA 1.498 63.773 62.300 -0.040 0.000 1.024 466 V CB -0.339 31.451 31.823 -0.054 0.000 0.651 466 V HN 0.356 nan 8.190 nan 0.000 0.449 467 M N -0.151 119.387 119.600 -0.102 0.000 2.108 467 M HA -0.191 4.289 4.480 0.000 0.000 0.261 467 M C 2.360 178.625 176.300 -0.058 0.000 1.066 467 M CA 2.298 57.525 55.300 -0.123 0.000 1.107 467 M CB -1.270 31.156 32.600 -0.289 0.000 1.356 467 M HN 0.439 nan 8.290 nan 0.000 0.406 468 A N -0.170 122.643 122.820 -0.012 0.000 1.898 468 A HA -0.201 4.120 4.320 0.000 0.000 0.216 468 A C 2.196 179.782 177.584 0.005 0.000 1.181 468 A CA 2.010 54.107 52.037 0.100 0.000 0.620 468 A CB -0.530 18.612 19.000 0.237 0.000 0.819 468 A HN 0.401 nan 8.150 nan 0.000 0.442 469 K N 0.460 120.856 120.400 -0.007 0.000 2.009 469 K HA -0.121 4.199 4.320 0.000 0.000 0.210 469 K C 1.615 178.153 176.600 -0.103 0.000 1.049 469 K CA 2.003 58.270 56.287 -0.032 0.000 0.929 469 K CB -0.586 31.907 32.500 -0.012 0.000 0.714 469 K HN 0.509 nan 8.250 nan 0.000 0.440 470 I N 0.265 120.779 120.570 -0.094 0.000 2.127 470 I HA -0.341 3.829 4.170 0.000 0.000 0.241 470 I C 2.462 178.383 176.117 -0.328 0.000 1.075 470 I CA 1.767 62.984 61.300 -0.138 0.000 1.334 470 I CB -0.380 37.616 38.000 -0.007 0.000 1.040 470 I HN 0.216 nan 8.210 nan 0.000 0.405 471 M N -0.023 119.339 119.600 -0.396 0.000 2.108 471 M HA -0.268 4.212 4.480 0.000 0.000 0.257 471 M C 2.521 178.173 176.300 -1.080 0.000 1.071 471 M CA 1.849 56.597 55.300 -0.919 0.000 1.093 471 M CB -0.568 31.522 32.600 -0.851 0.000 1.345 471 M HN 0.166 nan 8.290 nan 0.000 0.403 472 R N 0.887 121.070 120.500 -0.528 0.000 2.096 472 R HA -0.141 4.199 4.340 0.000 0.000 0.235 472 R C 1.143 177.120 176.300 -0.538 0.000 1.127 472 R CA 1.462 57.382 56.100 -0.300 0.000 0.968 472 R CB -0.111 30.125 30.300 -0.106 0.000 0.861 472 R HN 0.492 nan 8.270 nan 0.000 0.440 473 E N -0.892 118.968 120.200 -0.567 0.000 2.494 473 E HA -0.028 4.322 4.350 0.000 0.000 0.193 473 E C 0.885 177.181 176.600 -0.506 0.000 1.074 473 E CA -0.068 55.897 56.400 -0.725 0.000 0.867 473 E CB 0.334 29.849 29.700 -0.309 0.000 0.924 473 E HN 0.403 nan 8.360 nan 0.000 0.502 474 C N -0.681 118.352 119.300 -0.446 0.000 3.403 474 C HA 0.142 4.602 4.460 0.000 0.000 0.317 474 C C 1.083 176.152 174.990 0.132 0.000 1.346 474 C CA -0.686 58.207 59.018 -0.208 0.000 1.743 474 C CB -0.321 27.202 27.740 -0.362 0.000 2.308 474 C HN 0.580 nan 8.230 nan 0.000 0.675 475 W N 0.250 121.501 121.300 -0.081 0.000 3.316 475 W HA 0.354 5.014 4.660 0.000 0.000 0.327 475 W C 0.448 177.086 176.519 0.197 0.000 1.232 475 W CA -1.470 55.949 57.345 0.124 0.000 1.805 475 W CB -1.355 28.129 29.460 0.040 0.000 1.090 475 W HN 0.381 nan 8.180 nan 0.000 0.654 476 Y N 0.884 121.369 120.300 0.308 0.000 2.721 476 Y HA 0.025 4.575 4.550 0.000 0.000 0.329 476 Y C 1.892 177.875 175.900 0.139 0.000 1.211 476 Y CA 0.073 58.282 58.100 0.181 0.000 1.512 476 Y CB 0.726 39.256 38.460 0.116 0.000 1.249 476 Y HN -0.056 nan 8.280 nan 0.000 0.549 477 A N 3.924 126.901 122.820 0.261 0.000 1.892 477 A HA -0.269 4.051 4.320 0.000 0.000 0.218 477 A C 1.063 178.688 177.584 0.069 0.000 1.188 477 A CA 1.417 53.519 52.037 0.109 0.000 0.631 477 A CB -0.578 18.456 19.000 0.057 0.000 0.822 477 A HN 0.875 nan 8.150 nan 0.000 0.447 478 N N -0.514 118.228 118.700 0.070 0.000 2.470 478 N HA 0.257 4.997 4.740 0.000 0.000 0.268 478 N C 1.186 176.741 175.510 0.074 0.000 1.136 478 N CA 0.314 53.382 53.050 0.029 0.000 0.961 478 N CB 0.907 39.382 38.487 -0.020 0.000 1.067 478 N HN 0.140 nan 8.380 nan 0.000 0.468 479 G N 2.978 111.800 108.800 0.036 0.000 2.433 479 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 479 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 479 G C 1.362 176.300 174.900 0.063 0.000 1.186 479 G CA 0.887 46.016 45.100 0.047 0.000 0.779 479 G HN 0.735 nan 8.290 nan 0.000 0.543 480 A N 0.984 123.825 122.820 0.034 0.000 2.084 480 A HA 0.200 4.520 4.320 0.000 0.000 0.221 480 A C 2.717 180.337 177.584 0.060 0.000 1.161 480 A CA 2.200 54.258 52.037 0.036 0.000 0.653 480 A CB -0.579 18.431 19.000 0.017 0.000 0.802 480 A HN 0.791 nan 8.150 nan 0.000 0.457 481 A N 0.098 122.964 122.820 0.077 0.000 1.877 481 A HA -0.038 4.282 4.320 0.000 0.000 0.216 481 A C 1.474 179.238 177.584 0.301 0.000 1.186 481 A CA 0.732 52.836 52.037 0.112 0.000 0.620 481 A CB -0.312 18.676 19.000 -0.021 0.000 0.822 481 A HN 0.580 nan 8.150 nan 0.000 0.443 482 R N -0.216 120.476 120.500 0.320 0.000 2.697 482 R HA 0.265 4.605 4.340 0.000 0.000 0.265 482 R C -0.257 176.117 176.300 0.124 0.000 1.009 482 R CA -0.205 56.025 56.100 0.218 0.000 1.099 482 R CB 0.019 30.412 30.300 0.154 0.000 0.965 482 R HN 0.421 nan 8.270 nan 0.000 0.428 483 L N 0.785 122.046 121.223 0.062 0.000 2.468 483 L HA 0.139 4.479 4.340 0.000 0.000 0.253 483 L C 1.057 177.952 176.870 0.042 0.000 1.237 483 L CA -0.107 54.758 54.840 0.041 0.000 0.823 483 L CB 0.115 42.173 42.059 -0.000 0.000 1.124 483 L HN 0.735 nan 8.230 nan 0.000 0.504 484 T N -2.730 111.850 114.554 0.044 0.000 2.944 484 T HA 0.500 4.850 4.350 0.000 0.000 0.284 484 T C 0.821 175.547 174.700 0.043 0.000 1.010 484 T CA -0.308 61.830 62.100 0.063 0.000 1.025 484 T CB 1.685 70.593 68.868 0.068 0.000 1.079 484 T HN 0.603 nan 8.240 nan 0.000 0.516 485 A N 0.884 123.736 122.820 0.052 0.000 2.019 485 A HA 0.047 4.367 4.320 0.000 0.000 0.219 485 A C 2.133 179.723 177.584 0.011 0.000 1.164 485 A CA 0.704 52.732 52.037 -0.016 0.000 0.644 485 A CB -0.844 18.077 19.000 -0.132 0.000 0.805 485 A HN 0.816 nan 8.150 nan 0.000 0.449 486 L N -0.848 120.396 121.223 0.036 0.000 2.044 486 L HA -0.112 4.228 4.340 0.000 0.000 0.205 486 L C 2.632 179.522 176.870 0.034 0.000 1.075 486 L CA 2.204 57.067 54.840 0.038 0.000 0.747 486 L CB -0.631 41.455 42.059 0.046 0.000 0.903 486 L HN 0.486 nan 8.230 nan 0.000 0.435 487 R N 0.266 120.786 120.500 0.033 0.000 2.096 487 R HA -0.128 4.212 4.340 0.000 0.000 0.235 487 R C 2.151 178.469 176.300 0.029 0.000 1.127 487 R CA 1.399 57.516 56.100 0.029 0.000 0.968 487 R CB -0.378 29.940 30.300 0.029 0.000 0.861 487 R HN 0.381 nan 8.270 nan 0.000 0.440 488 I N 0.516 121.104 120.570 0.031 0.000 2.252 488 I HA -0.260 3.910 4.170 0.000 0.000 0.245 488 I C 2.432 178.587 176.117 0.064 0.000 1.102 488 I CA 1.458 62.788 61.300 0.051 0.000 1.385 488 I CB -0.386 37.644 38.000 0.051 0.000 1.064 488 I HN 0.247 nan 8.210 nan 0.000 0.414 489 K N 1.826 122.258 120.400 0.053 0.000 2.147 489 K HA -0.253 4.067 4.320 0.000 0.000 0.205 489 K C 2.153 178.773 176.600 0.032 0.000 1.049 489 K CA 1.628 57.943 56.287 0.047 0.000 0.936 489 K CB 0.020 32.547 32.500 0.044 0.000 0.722 489 K HN 0.222 nan 8.250 nan 0.000 0.446 490 K N 0.335 120.752 120.400 0.029 0.000 2.007 490 K HA -0.114 4.206 4.320 0.000 0.000 0.206 490 K C 2.129 178.737 176.600 0.013 0.000 1.047 490 K CA 1.967 58.266 56.287 0.020 0.000 0.937 490 K CB -0.489 32.024 32.500 0.021 0.000 0.718 490 K HN 0.188 nan 8.250 nan 0.000 0.438 491 T N -0.281 114.282 114.554 0.014 0.000 2.833 491 T HA -0.102 4.248 4.350 0.000 0.000 0.269 491 T C 1.765 176.461 174.700 -0.006 0.000 1.054 491 T CA 0.813 62.916 62.100 0.006 0.000 1.135 491 T CB -0.175 68.698 68.868 0.009 0.000 0.869 491 T HN 0.144 nan 8.240 nan 0.000 0.466 492 L N 1.192 122.414 121.223 -0.003 0.000 2.465 492 L HA 0.279 4.619 4.340 0.000 0.000 0.224 492 L C 2.602 179.451 176.870 -0.034 0.000 1.145 492 L CA 0.805 55.626 54.840 -0.032 0.000 0.834 492 L CB -0.934 41.105 42.059 -0.033 0.000 0.944 492 L HN 0.328 nan 8.230 nan 0.000 0.451 493 S N -1.347 114.343 115.700 -0.016 0.000 2.387 493 S HA -0.072 4.398 4.470 0.000 0.000 0.221 493 S C 1.733 176.323 174.600 -0.017 0.000 1.041 493 S CA 0.412 58.604 58.200 -0.014 0.000 0.959 493 S CB 0.138 63.337 63.200 -0.001 0.000 0.843 493 S HN 0.508 nan 8.310 nan 0.000 0.488 494 Q N 0.879 120.671 119.800 -0.013 0.000 2.045 494 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 494 Q C 2.210 178.197 176.000 -0.022 0.000 0.991 494 Q CA 1.285 57.081 55.803 -0.013 0.000 0.851 494 Q CB -0.620 28.113 28.738 -0.009 0.000 0.911 494 Q HN 0.357 nan 8.270 nan 0.000 0.418 495 L N 1.125 122.331 121.223 -0.029 0.000 2.013 495 L HA -0.206 4.134 4.340 0.000 0.000 0.212 495 L C 2.488 179.330 176.870 -0.046 0.000 1.073 495 L CA 2.265 57.080 54.840 -0.041 0.000 0.753 495 L CB -1.086 40.940 42.059 -0.056 0.000 0.890 495 L HN 0.169 nan 8.230 nan 0.000 0.432 496 S N -1.388 114.284 115.700 -0.047 0.000 2.374 496 S HA -0.282 4.188 4.470 0.000 0.000 0.227 496 S C 2.007 176.584 174.600 -0.037 0.000 1.037 496 S CA 1.946 60.117 58.200 -0.048 0.000 1.024 496 S CB -0.187 62.986 63.200 -0.044 0.000 0.861 496 S HN 0.702 nan 8.310 nan 0.000 0.456 497 Q N -0.173 119.610 119.800 -0.029 0.000 2.204 497 Q HA 0.072 4.412 4.340 0.000 0.000 0.198 497 Q C 2.117 178.104 176.000 -0.022 0.000 0.946 497 Q CA 0.655 56.444 55.803 -0.023 0.000 0.859 497 Q CB -0.133 28.595 28.738 -0.016 0.000 0.946 497 Q HN 0.630 nan 8.270 nan 0.000 0.474 498 Q N 0.226 120.012 119.800 -0.023 0.000 2.576 498 Q HA -0.199 4.141 4.340 0.000 0.000 0.218 498 Q C 0.467 176.452 176.000 -0.025 0.000 0.983 498 Q CA 0.989 56.779 55.803 -0.022 0.000 0.920 498 Q CB 0.327 29.051 28.738 -0.023 0.000 0.973 498 Q HN 0.401 nan 8.270 nan 0.000 0.528 499 E N -2.162 118.020 120.200 -0.029 0.000 3.454 499 E HA 0.321 4.671 4.350 0.000 0.000 0.208 499 E C 0.565 177.148 176.600 -0.029 0.000 1.153 499 E CA 0.498 56.879 56.400 -0.031 0.000 1.553 499 E CB 1.048 30.724 29.700 -0.040 0.000 1.423 499 E HN 0.206 nan 8.360 nan 0.000 0.662 500 G N 0.000 108.781 108.800 -0.032 0.000 5.446 500 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 500 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 500 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 500 G HN 0.000 nan 8.290 nan 0.000 0.925