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 3mae_1_C DATA FIRST_RESID 178 DATA SEQUENCE PPVRSAAGDK EIPINGVRKA IAKHMSVSKQ EIPHAWMMVE VDATGLVRYR DATA SEQUENCE NAVKDSFKKE EGYSLTYFAF FIKAVAQALK EFPQLNSTWA GDKIIEHANI DATA SEQUENCE NISIAIAAGD LLYVPVIKNA DEKSIKGIAR EISELAGKAR NGKLSQADME DATA SEQUENCE GGTFTVNSTG SFGSVQSMGI INHPQAAILQ VESIVKRPVI IDDMIAVRDM DATA SEQUENCE VNLCLSIDHR ILDGLLAGKF LQAIKANVEK ISKENTALY 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 178 P HA 0.000 nan 4.420 nan 0.000 0.216 178 P C 0.000 177.292 177.300 -0.013 0.000 1.155 178 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 178 P CB 0.000 31.691 31.700 -0.014 0.000 0.726 179 P HA 0.259 nan 4.420 nan 0.000 0.268 179 P C 0.778 178.070 177.300 -0.013 0.000 1.205 179 P CA -0.511 62.581 63.100 -0.012 0.000 0.771 179 P CB 0.875 32.568 31.700 -0.011 0.000 0.858 180 V N -0.556 119.351 119.914 -0.013 0.000 3.578 180 V HA 0.336 4.456 4.120 0.000 0.000 0.290 180 V C 0.553 176.639 176.094 -0.013 0.000 1.376 180 V CA 0.098 62.390 62.300 -0.014 0.000 1.083 180 V CB -0.620 31.195 31.823 -0.014 0.000 0.911 180 V HN 0.364 nan 8.190 nan 0.000 0.433 181 R N 0.444 120.937 120.500 -0.012 0.000 2.744 181 R HA 0.659 5.000 4.340 0.000 0.000 0.279 181 R C 0.091 176.385 176.300 -0.011 0.000 0.977 181 R CA 0.428 56.521 56.100 -0.011 0.000 0.906 181 R CB 2.115 32.409 30.300 -0.010 0.000 1.197 181 R HN 0.374 nan 8.270 nan 0.000 0.463 182 S N -0.747 114.947 115.700 -0.011 0.000 2.847 182 S HA 0.472 4.942 4.470 0.000 0.000 0.254 182 S C -0.158 174.437 174.600 -0.010 0.000 1.039 182 S CA -0.307 57.887 58.200 -0.010 0.000 1.113 182 S CB 1.240 64.433 63.200 -0.011 0.000 1.092 182 S HN 0.656 nan 8.310 nan 0.000 0.620 183 A N 0.368 123.182 122.820 -0.009 0.000 2.594 183 A HA 0.882 5.202 4.320 0.000 0.000 0.296 183 A C 0.745 178.324 177.584 -0.008 0.000 1.061 183 A CA -0.297 51.735 52.037 -0.008 0.000 0.689 183 A CB 0.218 19.212 19.000 -0.009 0.000 1.280 183 A HN 0.702 nan 8.150 nan 0.000 0.406 184 A N 0.853 123.669 122.820 -0.007 0.000 1.940 184 A HA 0.164 4.484 4.320 0.000 0.000 0.219 184 A C 1.905 179.485 177.584 -0.007 0.000 1.176 184 A CA 2.496 54.529 52.037 -0.006 0.000 0.631 184 A CB -0.806 18.190 19.000 -0.006 0.000 0.814 184 A HN 1.998 nan 8.150 nan 0.000 0.446 185 G N -0.499 108.297 108.800 -0.007 0.000 2.956 185 G HA2 0.158 4.118 3.960 0.000 0.000 0.207 185 G HA3 0.158 4.118 3.960 0.000 0.000 0.207 185 G C -0.318 174.577 174.900 -0.008 0.000 1.162 185 G CA 0.045 45.141 45.100 -0.007 0.000 0.796 185 G HN 0.366 nan 8.290 nan 0.000 0.527 186 D N 0.623 121.018 120.400 -0.009 0.000 2.488 186 D HA 0.132 4.773 4.640 0.000 0.000 0.238 186 D C 0.405 176.699 176.300 -0.010 0.000 1.138 186 D CA 0.528 54.521 54.000 -0.010 0.000 0.873 186 D CB 1.031 41.825 40.800 -0.011 0.000 1.183 186 D HN 0.106 nan 8.370 nan 0.000 0.458 187 K N 2.066 122.459 120.400 -0.011 0.000 2.227 187 K HA 0.165 4.485 4.320 0.000 0.000 0.280 187 K C -0.394 176.199 176.600 -0.012 0.000 1.041 187 K CA -0.403 55.877 56.287 -0.011 0.000 0.905 187 K CB 0.684 33.177 32.500 -0.011 0.000 1.068 187 K HN 0.326 nan 8.250 nan 0.000 0.470 188 E N 4.399 124.592 120.200 -0.010 0.000 2.134 188 E HA 0.239 4.589 4.350 0.000 0.000 0.278 188 E C -0.745 175.848 176.600 -0.011 0.000 0.959 188 E CA -0.452 55.942 56.400 -0.011 0.000 0.783 188 E CB 1.279 30.974 29.700 -0.009 0.000 1.095 188 E HN 0.460 nan 8.360 nan 0.000 0.399 189 I N 5.648 126.210 120.570 -0.013 0.000 2.330 189 I HA 0.263 4.433 4.170 0.000 0.000 0.289 189 I C -1.815 174.295 176.117 -0.012 0.000 1.001 189 I CA -2.079 59.213 61.300 -0.013 0.000 1.193 189 I CB 0.922 38.913 38.000 -0.016 0.000 1.345 189 I HN 0.311 nan 8.210 nan 0.000 0.461 190 P HA 0.336 nan 4.420 nan 0.000 0.271 190 P C -0.709 176.586 177.300 -0.008 0.000 1.218 190 P CA -0.098 62.998 63.100 -0.007 0.000 0.780 190 P CB 1.248 32.945 31.700 -0.005 0.000 0.901 191 I N 2.383 122.948 120.570 -0.007 0.000 2.330 191 I HA 0.140 4.311 4.170 0.000 0.000 0.289 191 I C 0.968 177.083 176.117 -0.003 0.000 1.001 191 I CA -0.867 60.428 61.300 -0.008 0.000 1.193 191 I CB 0.875 38.870 38.000 -0.009 0.000 1.345 191 I HN 0.412 nan 8.210 nan 0.000 0.461 192 N N 4.151 122.850 118.700 -0.001 0.000 2.260 192 N HA 0.095 4.835 4.740 0.000 0.000 0.230 192 N C 1.337 176.852 175.510 0.007 0.000 1.323 192 N CA -0.006 53.047 53.050 0.004 0.000 0.897 192 N CB 0.373 38.865 38.487 0.008 0.000 1.146 192 N HN 0.597 nan 8.380 nan 0.000 0.460 193 G N -0.931 107.876 108.800 0.012 0.000 2.422 193 G HA2 -0.201 3.760 3.960 0.000 0.000 0.218 193 G HA3 -0.201 3.760 3.960 0.000 0.000 0.218 193 G C 1.174 176.084 174.900 0.018 0.000 1.146 193 G CA 0.888 45.997 45.100 0.015 0.000 0.769 193 G HN 0.352 nan 8.290 nan 0.000 0.547 194 V N 0.603 120.530 119.914 0.022 0.000 2.244 194 V HA -0.119 4.001 4.120 0.000 0.000 0.244 194 V C 2.910 179.012 176.094 0.013 0.000 1.042 194 V CA 1.652 63.969 62.300 0.028 0.000 1.006 194 V CB -0.476 31.376 31.823 0.048 0.000 0.641 194 V HN 0.221 nan 8.190 nan 0.000 0.446 195 R N 0.121 120.621 120.500 -0.000 0.000 2.103 195 R HA -0.207 4.134 4.340 0.000 0.000 0.242 195 R C 2.384 178.682 176.300 -0.003 0.000 1.142 195 R CA 1.769 57.861 56.100 -0.014 0.000 0.960 195 R CB -0.443 29.844 30.300 -0.022 0.000 0.858 195 R HN 0.475 nan 8.270 nan 0.000 0.439 196 K N -0.174 120.228 120.400 0.004 0.000 2.148 196 K HA -0.051 4.269 4.320 0.000 0.000 0.204 196 K C 1.875 178.488 176.600 0.021 0.000 1.050 196 K CA 1.157 57.450 56.287 0.009 0.000 0.942 196 K CB 0.034 32.539 32.500 0.008 0.000 0.724 196 K HN 0.132 nan 8.250 nan 0.000 0.446 197 A N 1.113 123.948 122.820 0.025 0.000 1.930 197 A HA -0.068 4.252 4.320 0.000 0.000 0.215 197 A C 1.897 179.517 177.584 0.060 0.000 1.176 197 A CA 0.786 52.846 52.037 0.038 0.000 0.632 197 A CB -0.307 18.709 19.000 0.027 0.000 0.819 197 A HN 0.193 nan 8.150 nan 0.000 0.445 198 I N 0.323 120.919 120.570 0.044 0.000 2.163 198 I HA -0.258 3.912 4.170 0.000 0.000 0.243 198 I C 2.900 179.068 176.117 0.084 0.000 1.085 198 I CA 1.619 62.958 61.300 0.064 0.000 1.347 198 I CB -1.650 36.361 38.000 0.018 0.000 1.044 198 I HN 0.356 nan 8.210 nan 0.000 0.408 199 A N 0.663 123.508 122.820 0.041 0.000 1.930 199 A HA -0.234 4.086 4.320 0.000 0.000 0.217 199 A C 2.334 179.936 177.584 0.029 0.000 1.175 199 A CA 1.879 53.930 52.037 0.023 0.000 0.627 199 A CB -0.448 18.553 19.000 0.002 0.000 0.815 199 A HN 0.281 nan 8.150 nan 0.000 0.443 200 K N -0.572 119.856 120.400 0.047 0.000 2.097 200 K HA -0.166 4.154 4.320 0.000 0.000 0.205 200 K C 1.844 178.485 176.600 0.069 0.000 1.050 200 K CA 1.871 58.184 56.287 0.044 0.000 0.938 200 K CB -0.550 31.979 32.500 0.049 0.000 0.718 200 K HN 0.628 nan 8.250 nan 0.000 0.442 201 H N -0.246 118.831 119.070 0.011 0.000 2.321 201 H HA -0.033 4.523 4.556 0.000 0.000 0.300 201 H C 1.642 176.981 175.328 0.019 0.000 1.087 201 H CA 2.320 58.385 56.048 0.028 0.000 1.319 201 H CB 0.041 29.831 29.762 0.046 0.000 1.379 201 H HN 0.098 nan 8.280 nan 0.000 0.501 202 M N -0.396 119.197 119.600 -0.012 0.000 2.117 202 M HA -0.143 4.337 4.480 0.000 0.000 0.262 202 M C 2.430 178.670 176.300 -0.101 0.000 1.065 202 M CA 1.259 56.515 55.300 -0.073 0.000 1.114 202 M CB -0.791 31.797 32.600 -0.021 0.000 1.361 202 M HN 0.234 nan 8.290 nan 0.000 0.408 203 S N 0.476 116.132 115.700 -0.073 0.000 2.368 203 S HA -0.076 4.394 4.470 0.000 0.000 0.224 203 S C 2.175 176.712 174.600 -0.106 0.000 1.029 203 S CA 1.070 59.223 58.200 -0.078 0.000 0.988 203 S CB -0.308 62.862 63.200 -0.050 0.000 0.838 203 S HN 0.244 nan 8.310 nan 0.000 0.462 204 V N 1.826 121.664 119.914 -0.127 0.000 2.295 204 V HA -0.180 3.940 4.120 0.000 0.000 0.246 204 V C 2.429 178.356 176.094 -0.278 0.000 1.049 204 V CA 1.990 64.174 62.300 -0.194 0.000 1.024 204 V CB -0.978 30.734 31.823 -0.185 0.000 0.648 204 V HN 0.439 nan 8.190 nan 0.000 0.447 205 S N -0.438 115.097 115.700 -0.275 0.000 2.359 205 S HA -0.249 4.221 4.470 0.000 0.000 0.223 205 S C 2.057 176.646 174.600 -0.018 0.000 1.039 205 S CA 1.461 59.569 58.200 -0.154 0.000 1.042 205 S CB -0.347 62.777 63.200 -0.125 0.000 0.915 205 S HN 0.402 nan 8.310 nan 0.000 0.439 206 K N 1.168 121.522 120.400 -0.077 0.000 2.148 206 K HA 0.040 4.360 4.320 0.000 0.000 0.204 206 K C 2.304 178.864 176.600 -0.067 0.000 1.050 206 K CA 1.069 57.291 56.287 -0.109 0.000 0.942 206 K CB -0.393 31.999 32.500 -0.180 0.000 0.724 206 K HN 0.475 nan 8.250 nan 0.000 0.446 207 Q N 0.142 119.893 119.800 -0.081 0.000 2.083 207 Q HA -0.089 4.251 4.340 0.000 0.000 0.198 207 Q C 1.732 177.697 176.000 -0.059 0.000 0.969 207 Q CA 1.047 56.809 55.803 -0.069 0.000 0.838 207 Q CB 0.182 28.875 28.738 -0.075 0.000 0.900 207 Q HN 0.218 nan 8.270 nan 0.000 0.436 208 E N -0.042 120.105 120.200 -0.088 0.000 2.230 208 E HA 0.039 4.389 4.350 0.000 0.000 0.192 208 E C 0.262 176.846 176.600 -0.026 0.000 0.987 208 E CA 0.504 56.861 56.400 -0.072 0.000 0.841 208 E CB 0.498 30.099 29.700 -0.165 0.000 0.783 208 E HN 0.334 nan 8.360 nan 0.000 0.481 209 I N 3.583 124.170 120.570 0.028 0.000 2.339 209 I HA 0.162 4.332 4.170 0.000 0.000 0.290 209 I C -2.356 173.833 176.117 0.120 0.000 0.994 209 I CA -2.380 58.941 61.300 0.036 0.000 1.191 209 I CB 1.773 39.788 38.000 0.026 0.000 1.343 209 I HN -0.271 nan 8.210 nan 0.000 0.458 210 P HA 0.178 nan 4.420 nan 0.000 0.277 210 P C -0.859 176.516 177.300 0.126 0.000 1.354 210 P CA -0.238 62.904 63.100 0.069 0.000 0.891 210 P CB -0.015 31.671 31.700 -0.023 0.000 1.058 211 H N 1.827 120.911 119.070 0.023 0.000 2.683 211 H HA 0.524 5.080 4.556 0.000 0.000 0.339 211 H C 0.618 176.011 175.328 0.108 0.000 1.081 211 H CA 0.375 56.459 56.048 0.059 0.000 1.432 211 H CB 0.647 30.436 29.762 0.044 0.000 1.462 211 H HN 0.468 nan 8.280 nan 0.000 0.557 212 A N 2.776 125.730 122.820 0.224 0.000 2.430 212 A HA 0.615 4.935 4.320 0.000 0.000 0.300 212 A C -1.596 176.155 177.584 0.279 0.000 1.124 212 A CA -0.724 51.459 52.037 0.244 0.000 0.766 212 A CB 1.232 20.376 19.000 0.240 0.000 1.328 212 A HN 0.723 nan 8.150 nan 0.000 0.424 213 W N 0.872 122.204 121.300 0.053 0.000 3.032 213 W HA 0.735 5.396 4.660 0.000 0.000 0.335 213 W C -1.244 175.291 176.519 0.028 0.000 1.154 213 W CA -0.447 56.923 57.345 0.042 0.000 1.204 213 W CB 1.864 31.354 29.460 0.049 0.000 1.416 213 W HN 0.736 nan 8.180 nan 0.000 0.521 214 M N 6.906 126.064 119.600 -0.737 0.000 2.413 214 M HA 0.439 4.919 4.480 0.000 0.000 0.287 214 M C -1.879 173.843 176.300 -0.963 0.000 1.186 214 M CA -0.687 54.201 55.300 -0.687 0.000 0.927 214 M CB 2.285 34.699 32.600 -0.310 0.000 1.715 214 M HN 0.571 nan 8.290 nan 0.000 0.478 215 M N 3.831 122.970 119.600 -0.769 0.000 2.457 215 M HA 0.680 5.160 4.480 0.000 0.000 0.300 215 M C -2.196 173.938 176.300 -0.277 0.000 1.141 215 M CA -0.690 54.269 55.300 -0.568 0.000 0.901 215 M CB 2.276 34.509 32.600 -0.610 0.000 1.687 215 M HN 0.556 nan 8.290 nan 0.000 0.449 216 V N 3.510 123.310 119.914 -0.189 0.000 2.709 216 V HA 0.389 4.509 4.120 0.000 0.000 0.308 216 V C -0.884 175.163 176.094 -0.078 0.000 1.062 216 V CA -0.686 61.542 62.300 -0.120 0.000 0.901 216 V CB 2.592 34.344 31.823 -0.118 0.000 1.003 216 V HN 0.855 nan 8.190 nan 0.000 0.425 217 E N 2.867 123.034 120.200 -0.055 0.000 2.301 217 E HA 0.597 4.948 4.350 0.000 0.000 0.275 217 E C -1.243 175.341 176.600 -0.027 0.000 1.030 217 E CA -0.389 55.991 56.400 -0.033 0.000 0.852 217 E CB 2.034 31.720 29.700 -0.025 0.000 1.060 217 E HN 0.385 nan 8.360 nan 0.000 0.401 218 V N 2.477 122.384 119.914 -0.011 0.000 2.638 218 V HA 0.091 4.211 4.120 0.000 0.000 0.306 218 V C -0.561 175.536 176.094 0.005 0.000 1.052 218 V CA -0.971 61.331 62.300 0.003 0.000 0.885 218 V CB 2.020 33.867 31.823 0.040 0.000 0.999 218 V HN 0.660 nan 8.190 nan 0.000 0.424 219 D N 3.680 124.075 120.400 -0.008 0.000 2.344 219 D HA 0.366 5.006 4.640 0.000 0.000 0.253 219 D C 0.603 176.889 176.300 -0.022 0.000 1.255 219 D CA 0.093 54.083 54.000 -0.017 0.000 0.894 219 D CB 1.755 42.541 40.800 -0.023 0.000 1.067 219 D HN 0.712 nan 8.370 nan 0.000 0.492 220 A N 3.154 125.961 122.820 -0.021 0.000 2.460 220 A HA 0.091 4.411 4.320 0.000 0.000 0.258 220 A C 1.804 179.342 177.584 -0.076 0.000 1.300 220 A CA -0.160 51.851 52.037 -0.043 0.000 0.913 220 A CB 0.045 19.052 19.000 0.012 0.000 1.031 220 A HN 0.519 nan 8.150 nan 0.000 0.512 221 T N -0.069 114.451 114.554 -0.057 0.000 2.708 221 T HA -0.115 4.235 4.350 0.000 0.000 0.266 221 T C 2.085 176.756 174.700 -0.048 0.000 1.037 221 T CA 1.783 63.854 62.100 -0.047 0.000 1.146 221 T CB -0.384 68.464 68.868 -0.032 0.000 0.865 221 T HN 0.556 nan 8.240 nan 0.000 0.435 222 G N 1.697 110.461 108.800 -0.059 0.000 2.440 222 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 222 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 222 G C 1.544 176.389 174.900 -0.092 0.000 1.154 222 G CA 1.021 46.083 45.100 -0.062 0.000 0.767 222 G HN 0.450 nan 8.290 nan 0.000 0.552 223 L N 0.906 122.031 121.223 -0.163 0.000 2.056 223 L HA 0.031 4.371 4.340 0.000 0.000 0.207 223 L C 2.808 179.587 176.870 -0.153 0.000 1.078 223 L CA 1.503 56.175 54.840 -0.280 0.000 0.749 223 L CB -0.765 41.062 42.059 -0.387 0.000 0.901 223 L HN 0.070 nan 8.230 nan 0.000 0.433 224 V N 0.327 120.211 119.914 -0.051 0.000 2.295 224 V HA -0.292 3.828 4.120 0.000 0.000 0.246 224 V C 2.814 178.954 176.094 0.076 0.000 1.049 224 V CA 2.249 64.609 62.300 0.100 0.000 1.024 224 V CB -0.685 31.139 31.823 0.001 0.000 0.648 224 V HN 0.474 nan 8.190 nan 0.000 0.447 225 R N -1.381 119.134 120.500 0.025 0.000 2.091 225 R HA -0.213 4.127 4.340 0.000 0.000 0.238 225 R C 2.325 178.640 176.300 0.025 0.000 1.136 225 R CA 2.205 58.319 56.100 0.024 0.000 0.959 225 R CB -0.548 29.764 30.300 0.020 0.000 0.856 225 R HN 0.619 nan 8.270 nan 0.000 0.437 226 Y N 1.420 121.655 120.300 -0.108 0.000 2.114 226 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 226 Y C 2.625 178.455 175.900 -0.117 0.000 1.143 226 Y CA 1.515 59.546 58.100 -0.115 0.000 1.135 226 Y CB -0.107 38.255 38.460 -0.164 0.000 0.980 226 Y HN -0.128 nan 8.280 nan 0.000 0.499 227 R N 0.659 121.096 120.500 -0.105 0.000 2.083 227 R HA -0.185 4.155 4.340 0.000 0.000 0.237 227 R C 1.588 177.792 176.300 -0.159 0.000 1.137 227 R CA 1.942 57.941 56.100 -0.168 0.000 0.951 227 R CB -0.652 29.490 30.300 -0.262 0.000 0.851 227 R HN 0.419 nan 8.270 nan 0.000 0.434 228 N N 0.617 119.260 118.700 -0.095 0.000 2.309 228 N HA -0.082 4.658 4.740 0.000 0.000 0.182 228 N C 1.538 176.999 175.510 -0.081 0.000 1.018 228 N CA 1.169 54.178 53.050 -0.068 0.000 0.876 228 N CB -0.245 38.239 38.487 -0.006 0.000 0.972 228 N HN 0.296 nan 8.380 nan 0.000 0.434 229 A N 0.511 123.261 122.820 -0.117 0.000 1.898 229 A HA -0.067 4.253 4.320 0.000 0.000 0.216 229 A C 2.135 179.631 177.584 -0.147 0.000 1.181 229 A CA 1.798 53.758 52.037 -0.128 0.000 0.620 229 A CB -0.377 18.530 19.000 -0.155 0.000 0.819 229 A HN 0.214 nan 8.150 nan 0.000 0.442 230 V N -1.981 117.804 119.914 -0.216 0.000 3.643 230 V HA 0.083 4.204 4.120 0.000 0.000 0.280 230 V C 1.755 177.824 176.094 -0.043 0.000 1.351 230 V CA 0.973 63.179 62.300 -0.157 0.000 1.073 230 V CB -0.473 31.185 31.823 -0.276 0.000 0.863 230 V HN 0.660 nan 8.190 nan 0.000 0.436 231 K N 0.670 121.029 120.400 -0.068 0.000 2.097 231 K HA -0.143 4.178 4.320 0.000 0.000 0.206 231 K C 1.459 178.091 176.600 0.052 0.000 1.049 231 K CA 2.061 58.328 56.287 -0.033 0.000 0.933 231 K CB -0.473 31.976 32.500 -0.086 0.000 0.717 231 K HN 0.414 nan 8.250 nan 0.000 0.442 232 D N 1.493 121.909 120.400 0.025 0.000 2.103 232 D HA -0.100 4.541 4.640 0.000 0.000 0.199 232 D C 2.212 178.537 176.300 0.041 0.000 0.978 232 D CA 1.863 55.880 54.000 0.029 0.000 0.829 232 D CB -0.145 40.660 40.800 0.008 0.000 0.981 232 D HN 0.433 nan 8.370 nan 0.000 0.464 233 S N 0.068 115.792 115.700 0.041 0.000 2.453 233 S HA -0.115 4.355 4.470 0.000 0.000 0.231 233 S C 1.944 176.570 174.600 0.044 0.000 1.005 233 S CA 0.106 58.324 58.200 0.030 0.000 0.949 233 S CB -0.662 62.551 63.200 0.022 0.000 0.774 233 S HN 0.193 nan 8.310 nan 0.000 0.510 234 F N 2.469 122.384 119.950 -0.059 0.000 2.102 234 F HA 0.077 4.605 4.527 0.000 0.000 0.298 234 F C 2.423 178.138 175.800 -0.142 0.000 1.105 234 F CA 1.572 59.523 58.000 -0.082 0.000 1.239 234 F CB -0.169 38.792 39.000 -0.066 0.000 0.991 234 F HN 0.095 nan 8.300 nan 0.000 0.474 235 K N -0.153 120.309 120.400 0.103 0.000 2.217 235 K HA -0.161 4.160 4.320 0.000 0.000 0.202 235 K C 2.009 178.560 176.600 -0.080 0.000 1.051 235 K CA 0.954 57.243 56.287 0.003 0.000 0.952 235 K CB 0.042 32.582 32.500 0.067 0.000 0.736 235 K HN 0.062 nan 8.250 nan 0.000 0.453 236 K N 0.843 121.205 120.400 -0.063 0.000 2.025 236 K HA -0.128 4.192 4.320 0.000 0.000 0.207 236 K C 1.776 178.304 176.600 -0.120 0.000 1.049 236 K CA 1.473 57.718 56.287 -0.070 0.000 0.933 236 K CB 0.032 32.507 32.500 -0.043 0.000 0.714 236 K HN 0.163 nan 8.250 nan 0.000 0.438 237 E N -0.345 119.747 120.200 -0.180 0.000 2.170 237 E HA -0.081 4.270 4.350 0.000 0.000 0.191 237 E C 1.033 177.446 176.600 -0.311 0.000 0.981 237 E CA 0.703 56.972 56.400 -0.218 0.000 0.830 237 E CB 0.419 29.991 29.700 -0.213 0.000 0.775 237 E HN 0.192 nan 8.360 nan 0.000 0.470 238 E N -1.582 118.323 120.200 -0.492 0.000 2.399 238 E HA 0.125 4.475 4.350 0.000 0.000 0.205 238 E C 1.255 177.591 176.600 -0.440 0.000 0.906 238 E CA 0.760 56.774 56.400 -0.643 0.000 0.998 238 E CB 1.306 30.180 29.700 -1.376 0.000 1.002 238 E HN 0.311 nan 8.360 nan 0.000 0.501 239 G N 1.508 110.121 108.800 -0.313 0.000 2.175 239 G HA2 -0.273 3.688 3.960 0.000 0.000 0.244 239 G HA3 -0.273 3.688 3.960 0.000 0.000 0.244 239 G C 0.022 174.956 174.900 0.058 0.000 0.982 239 G CA 0.724 45.778 45.100 -0.077 0.000 0.641 239 G HN 0.303 nan 8.290 nan 0.000 0.527 240 Y N 0.407 120.743 120.300 0.059 0.000 2.536 240 Y HA 0.811 5.361 4.550 0.000 0.000 0.347 240 Y C 0.246 176.306 175.900 0.266 0.000 1.000 240 Y CA -1.225 56.957 58.100 0.135 0.000 1.051 240 Y CB 0.961 39.502 38.460 0.134 0.000 1.259 240 Y HN 0.560 nan 8.280 nan 0.000 0.468 241 S N 2.204 118.120 115.700 0.360 0.000 2.610 241 S HA 0.519 4.989 4.470 0.000 0.000 0.273 241 S C -0.864 173.869 174.600 0.221 0.000 1.274 241 S CA -0.741 57.615 58.200 0.259 0.000 1.023 241 S CB 1.430 64.714 63.200 0.141 0.000 0.962 241 S HN 0.830 nan 8.310 nan 0.000 0.523 242 L N 3.387 124.571 121.223 -0.065 0.000 2.262 242 L HA 0.471 4.811 4.340 0.000 0.000 0.288 242 L C 0.419 177.212 176.870 -0.128 0.000 1.035 242 L CA 0.124 54.772 54.840 -0.320 0.000 0.820 242 L CB 0.785 42.277 42.059 -0.946 0.000 1.204 242 L HN 1.051 nan 8.230 nan 0.000 0.424 243 T N 0.785 115.338 114.554 -0.002 0.000 2.881 243 T HA 0.259 4.609 4.350 0.000 0.000 0.278 243 T C 1.113 175.918 174.700 0.174 0.000 0.982 243 T CA -0.140 61.982 62.100 0.036 0.000 0.989 243 T CB 0.463 69.433 68.868 0.170 0.000 1.058 243 T HN 0.439 nan 8.240 nan 0.000 0.529 244 Y N -0.755 119.737 120.300 0.320 0.000 2.274 244 Y HA 0.046 4.597 4.550 0.000 0.000 0.290 244 Y C 2.053 178.331 175.900 0.631 0.000 1.145 244 Y CA 0.582 58.927 58.100 0.408 0.000 1.203 244 Y CB -0.767 37.913 38.460 0.366 0.000 0.984 244 Y HN 0.789 nan 8.280 nan 0.000 0.533 245 F N 0.169 120.420 119.950 0.501 0.000 2.126 245 F HA -0.294 4.233 4.527 0.000 0.000 0.299 245 F C 2.424 178.421 175.800 0.328 0.000 1.096 245 F CA 0.830 59.081 58.000 0.418 0.000 1.255 245 F CB -0.142 38.994 39.000 0.226 0.000 0.997 245 F HN 0.070 nan 8.300 nan 0.000 0.479 246 A N 0.245 123.184 122.820 0.197 0.000 1.917 246 A HA -0.242 4.078 4.320 0.000 0.000 0.219 246 A C 1.902 179.405 177.584 -0.135 0.000 1.182 246 A CA 1.857 53.848 52.037 -0.077 0.000 0.633 246 A CB -1.470 17.430 19.000 -0.166 0.000 0.819 246 A HN 0.467 nan 8.150 nan 0.000 0.448 247 F N -1.588 118.340 119.950 -0.037 0.000 2.186 247 F HA -0.062 4.466 4.527 0.000 0.000 0.299 247 F C 2.031 177.713 175.800 -0.195 0.000 1.090 247 F CA 1.238 59.146 58.000 -0.152 0.000 1.307 247 F CB -0.531 38.324 39.000 -0.242 0.000 1.019 247 F HN 0.217 nan 8.300 nan 0.000 0.489 248 F N -0.406 119.657 119.950 0.188 0.000 2.163 248 F HA -0.186 4.342 4.527 0.000 0.000 0.297 248 F C 2.301 178.086 175.800 -0.025 0.000 1.094 248 F CA 0.440 58.498 58.000 0.097 0.000 1.290 248 F CB -0.439 38.674 39.000 0.188 0.000 1.017 248 F HN -0.146 nan 8.300 nan 0.000 0.483 249 I N 0.488 121.059 120.570 0.001 0.000 2.127 249 I HA -0.307 3.863 4.170 0.000 0.000 0.241 249 I C 2.392 178.484 176.117 -0.041 0.000 1.075 249 I CA 1.554 62.790 61.300 -0.107 0.000 1.334 249 I CB -1.250 36.589 38.000 -0.268 0.000 1.040 249 I HN 0.076 nan 8.210 nan 0.000 0.405 250 K N 1.502 121.866 120.400 -0.060 0.000 2.032 250 K HA -0.095 4.226 4.320 0.000 0.000 0.209 250 K C 2.118 178.699 176.600 -0.032 0.000 1.048 250 K CA 1.828 58.080 56.287 -0.058 0.000 0.927 250 K CB -0.519 31.921 32.500 -0.100 0.000 0.712 250 K HN 0.257 nan 8.250 nan 0.000 0.441 251 A N -0.095 122.713 122.820 -0.019 0.000 1.933 251 A HA -0.097 4.224 4.320 0.000 0.000 0.218 251 A C 2.317 179.887 177.584 -0.023 0.000 1.175 251 A CA 1.785 53.809 52.037 -0.022 0.000 0.628 251 A CB -0.655 18.330 19.000 -0.025 0.000 0.814 251 A HN 0.138 nan 8.150 nan 0.000 0.444 252 V N -0.291 119.625 119.914 0.003 0.000 2.307 252 V HA -0.204 3.916 4.120 0.000 0.000 0.245 252 V C 3.064 179.149 176.094 -0.016 0.000 1.045 252 V CA 1.770 64.058 62.300 -0.019 0.000 1.024 252 V CB -1.198 30.662 31.823 0.062 0.000 0.651 252 V HN 0.612 nan 8.190 nan 0.000 0.449 253 A N -0.492 122.324 122.820 -0.008 0.000 1.892 253 A HA -0.281 4.039 4.320 0.000 0.000 0.218 253 A C 2.160 179.750 177.584 0.009 0.000 1.188 253 A CA 1.880 53.913 52.037 -0.005 0.000 0.631 253 A CB -0.496 18.499 19.000 -0.009 0.000 0.822 253 A HN 0.547 nan 8.150 nan 0.000 0.447 254 Q N -0.676 119.127 119.800 0.006 0.000 2.119 254 Q HA -0.035 4.306 4.340 0.000 0.000 0.201 254 Q C 2.346 178.379 176.000 0.055 0.000 0.972 254 Q CA 1.525 57.337 55.803 0.014 0.000 0.847 254 Q CB -0.785 27.951 28.738 -0.004 0.000 0.903 254 Q HN 0.678 nan 8.270 nan 0.000 0.433 255 A N 0.628 123.496 122.820 0.081 0.000 1.969 255 A HA -0.061 4.259 4.320 0.000 0.000 0.218 255 A C 2.198 180.024 177.584 0.404 0.000 1.169 255 A CA 0.709 52.872 52.037 0.211 0.000 0.635 255 A CB -0.538 18.476 19.000 0.023 0.000 0.810 255 A HN 0.292 nan 8.150 nan 0.000 0.445 256 L N -0.721 120.658 121.223 0.260 0.000 2.201 256 L HA -0.154 4.186 4.340 0.000 0.000 0.212 256 L C 2.433 179.352 176.870 0.082 0.000 1.105 256 L CA 1.206 56.131 54.840 0.141 0.000 0.775 256 L CB -0.320 41.716 42.059 -0.039 0.000 0.913 256 L HN 0.356 nan 8.230 nan 0.000 0.440 257 K N -0.086 120.348 120.400 0.056 0.000 2.103 257 K HA -0.245 4.075 4.320 0.000 0.000 0.207 257 K C 1.972 178.553 176.600 -0.032 0.000 1.048 257 K CA 1.483 57.776 56.287 0.010 0.000 0.930 257 K CB -0.074 32.425 32.500 -0.000 0.000 0.716 257 K HN 0.307 nan 8.250 nan 0.000 0.444 258 E N -0.406 119.774 120.200 -0.033 0.000 2.216 258 E HA -0.052 4.298 4.350 0.000 0.000 0.192 258 E C -0.467 175.822 176.600 -0.518 0.000 0.988 258 E CA 0.474 56.716 56.400 -0.263 0.000 0.834 258 E CB 0.366 29.912 29.700 -0.256 0.000 0.772 258 E HN 0.100 nan 8.360 nan 0.000 0.479 259 F N 0.354 120.320 119.950 0.026 0.000 2.686 259 F HA 0.283 4.810 4.527 0.000 0.000 0.365 259 F C -1.923 173.823 175.800 -0.091 0.000 1.196 259 F CA -2.013 55.976 58.000 -0.018 0.000 1.198 259 F CB 1.770 40.780 39.000 0.016 0.000 1.454 259 F HN -0.056 nan 8.300 nan 0.000 0.539 260 P HA -0.171 nan 4.420 nan 0.000 0.229 260 P C 1.162 178.458 177.300 -0.007 0.000 1.160 260 P CA 1.019 64.122 63.100 0.004 0.000 0.777 260 P CB 0.247 31.938 31.700 -0.014 0.000 0.814 261 Q N -0.135 119.673 119.800 0.013 0.000 2.291 261 Q HA -0.081 4.260 4.340 0.000 0.000 0.206 261 Q C 1.893 177.872 176.000 -0.035 0.000 0.976 261 Q CA 1.097 56.901 55.803 0.000 0.000 0.875 261 Q CB -1.162 27.595 28.738 0.031 0.000 0.927 261 Q HN 0.305 nan 8.270 nan 0.000 0.450 262 L N 0.774 121.933 121.223 -0.108 0.000 2.446 262 L HA 0.044 4.384 4.340 0.000 0.000 0.219 262 L C 0.976 177.829 176.870 -0.027 0.000 1.116 262 L CA 0.444 55.167 54.840 -0.194 0.000 0.844 262 L CB 0.026 41.674 42.059 -0.685 0.000 0.970 262 L HN 0.114 nan 8.230 nan 0.000 0.457 263 N N -0.068 118.630 118.700 -0.004 0.000 2.920 263 N HA 0.096 4.836 4.740 0.000 0.000 0.310 263 N C -0.391 175.214 175.510 0.157 0.000 1.384 263 N CA -0.140 52.981 53.050 0.119 0.000 1.083 263 N CB 0.211 38.743 38.487 0.074 0.000 1.389 263 N HN 0.201 nan 8.380 nan 0.000 0.521 264 S N -1.680 114.093 115.700 0.122 0.000 2.732 264 S HA 0.700 5.170 4.470 0.000 0.000 0.293 264 S C -0.599 174.040 174.600 0.066 0.000 1.159 264 S CA -0.620 57.557 58.200 -0.038 0.000 0.847 264 S CB 1.992 65.159 63.200 -0.054 0.000 1.169 264 S HN -0.013 nan 8.310 nan 0.000 0.501 265 T N 1.624 116.171 114.554 -0.012 0.000 2.952 265 T HA 0.371 4.721 4.350 0.000 0.000 0.305 265 T C -1.580 173.186 174.700 0.111 0.000 1.064 265 T CA -0.389 61.773 62.100 0.102 0.000 1.008 265 T CB 1.049 70.018 68.868 0.168 0.000 1.078 265 T HN 0.650 nan 8.240 nan 0.000 0.459 266 W N 3.696 124.990 121.300 -0.011 0.000 2.304 266 W HA 0.534 5.194 4.660 0.000 0.000 0.313 266 W C -0.530 175.995 176.519 0.010 0.000 1.323 266 W CA -0.657 56.690 57.345 0.003 0.000 1.223 266 W CB 0.364 29.839 29.460 0.026 0.000 1.237 266 W HN 0.703 nan 8.180 nan 0.000 0.535 267 A N 6.072 128.579 122.820 -0.521 0.000 3.355 267 A HA 0.499 4.820 4.320 0.000 0.000 0.290 267 A C 0.654 177.940 177.584 -0.497 0.000 0.973 267 A CA 0.327 52.156 52.037 -0.347 0.000 0.933 267 A CB -0.171 18.719 19.000 -0.182 0.000 1.138 267 A HN 1.364 nan 8.150 nan 0.000 0.490 268 G N 1.637 110.032 108.800 -0.676 0.000 5.206 268 G HA2 -0.428 3.532 3.960 0.000 0.000 0.328 268 G HA3 -0.428 3.532 3.960 0.000 0.000 0.328 268 G C 0.858 175.483 174.900 -0.457 0.000 1.382 268 G CA 1.080 45.979 45.100 -0.336 0.000 0.994 268 G HN 0.989 nan 8.290 nan 0.000 0.800 269 D N 1.481 121.670 120.400 -0.352 0.000 2.398 269 D HA 0.170 4.811 4.640 0.000 0.000 0.210 269 D C 0.843 176.956 176.300 -0.311 0.000 1.094 269 D CA 1.048 54.889 54.000 -0.264 0.000 0.839 269 D CB 0.273 40.994 40.800 -0.133 0.000 0.963 269 D HN 0.818 nan 8.370 nan 0.000 0.506 270 K N 0.262 120.411 120.400 -0.417 0.000 2.508 270 K HA 0.584 4.904 4.320 0.000 0.000 0.260 270 K C -1.075 175.285 176.600 -0.401 0.000 0.949 270 K CA -0.913 55.177 56.287 -0.329 0.000 0.834 270 K CB 2.117 34.498 32.500 -0.200 0.000 1.365 270 K HN -0.177 nan 8.250 nan 0.000 0.437 271 I N 2.560 122.979 120.570 -0.251 0.000 2.336 271 I HA 0.287 4.457 4.170 0.000 0.000 0.292 271 I C -0.332 175.697 176.117 -0.146 0.000 0.991 271 I CA -0.921 60.282 61.300 -0.161 0.000 1.227 271 I CB 1.151 39.123 38.000 -0.047 0.000 1.366 271 I HN 0.428 nan 8.210 nan 0.000 0.466 272 I N 6.621 127.090 120.570 -0.168 0.000 2.297 272 I HA 0.191 4.362 4.170 0.000 0.000 0.291 272 I C 0.115 176.005 176.117 -0.377 0.000 1.033 272 I CA -0.344 60.821 61.300 -0.226 0.000 1.253 272 I CB 0.552 38.434 38.000 -0.196 0.000 1.396 272 I HN 0.534 nan 8.210 nan 0.000 0.476 273 E N 6.064 126.100 120.200 -0.274 0.000 2.152 273 E HA 0.201 4.552 4.350 0.000 0.000 0.285 273 E C -0.654 175.799 176.600 -0.246 0.000 1.043 273 E CA -0.593 55.654 56.400 -0.255 0.000 0.839 273 E CB 0.700 30.334 29.700 -0.111 0.000 1.069 273 E HN 0.426 nan 8.360 nan 0.000 0.399 274 H N 1.514 120.590 119.070 0.010 0.000 2.683 274 H HA 0.101 4.657 4.556 0.000 0.000 0.339 274 H C 0.684 176.016 175.328 0.007 0.000 1.081 274 H CA -0.145 55.909 56.048 0.011 0.000 1.432 274 H CB 1.525 31.301 29.762 0.023 0.000 1.462 274 H HN 0.670 nan 8.280 nan 0.000 0.557 275 A N 3.762 126.659 122.820 0.128 0.000 2.072 275 A HA -0.064 4.257 4.320 0.000 0.000 0.216 275 A C 0.682 178.303 177.584 0.062 0.000 1.156 275 A CA 0.312 52.389 52.037 0.067 0.000 0.701 275 A CB -0.278 18.748 19.000 0.044 0.000 0.816 275 A HN 0.681 nan 8.150 nan 0.000 0.458 276 N N -0.628 118.118 118.700 0.076 0.000 2.438 276 N HA 0.502 5.242 4.740 0.000 0.000 0.282 276 N C -0.911 174.634 175.510 0.059 0.000 1.037 276 N CA -0.189 52.891 53.050 0.048 0.000 0.942 276 N CB 1.527 40.029 38.487 0.026 0.000 1.136 276 N HN 0.179 nan 8.380 nan 0.000 0.481 277 I N 2.422 123.018 120.570 0.044 0.000 2.269 277 I HA 0.159 4.329 4.170 0.000 0.000 0.293 277 I C -0.490 175.655 176.117 0.048 0.000 1.106 277 I CA -0.373 60.956 61.300 0.049 0.000 1.248 277 I CB -0.106 37.912 38.000 0.030 0.000 1.444 277 I HN 0.374 nan 8.210 nan 0.000 0.497 278 N N 8.020 126.755 118.700 0.058 0.000 2.511 278 N HA 0.446 5.186 4.740 0.000 0.000 0.249 278 N C -0.536 175.031 175.510 0.095 0.000 0.971 278 N CA -0.348 52.733 53.050 0.052 0.000 0.938 278 N CB 1.841 40.338 38.487 0.017 0.000 1.131 278 N HN 0.416 nan 8.380 nan 0.000 0.505 279 I N 1.328 121.961 120.570 0.105 0.000 2.312 279 I HA 0.119 4.290 4.170 0.000 0.000 0.291 279 I C 0.363 176.556 176.117 0.126 0.000 1.031 279 I CA -0.278 61.119 61.300 0.162 0.000 1.293 279 I CB 0.559 38.654 38.000 0.158 0.000 1.403 279 I HN 0.196 nan 8.210 nan 0.000 0.484 280 S N 7.780 123.560 115.700 0.133 0.000 2.531 280 S HA 0.411 4.881 4.470 0.000 0.000 0.279 280 S C -0.056 174.636 174.600 0.153 0.000 1.305 280 S CA -0.423 57.846 58.200 0.116 0.000 1.058 280 S CB 0.314 63.569 63.200 0.092 0.000 0.899 280 S HN 0.517 nan 8.310 nan 0.000 0.493 281 I N -0.233 120.440 120.570 0.171 0.000 2.569 281 I HA 0.864 5.034 4.170 0.000 0.000 0.296 281 I C -0.226 176.030 176.117 0.231 0.000 1.028 281 I CA -1.408 60.046 61.300 0.256 0.000 1.082 281 I CB 1.765 39.960 38.000 0.324 0.000 1.264 281 I HN 0.518 nan 8.210 nan 0.000 0.429 282 A N 7.174 130.135 122.820 0.236 0.000 2.309 282 A HA 0.761 5.081 4.320 0.000 0.000 0.290 282 A C -0.431 177.269 177.584 0.193 0.000 1.206 282 A CA -0.372 51.779 52.037 0.191 0.000 0.850 282 A CB 0.010 19.115 19.000 0.175 0.000 1.118 282 A HN 0.718 nan 8.150 nan 0.000 0.523 283 I N 2.651 123.341 120.570 0.200 0.000 2.448 283 I HA 0.457 4.627 4.170 0.000 0.000 0.281 283 I C 0.417 176.653 176.117 0.199 0.000 1.027 283 I CA -0.180 61.242 61.300 0.202 0.000 1.111 283 I CB 1.739 39.862 38.000 0.204 0.000 1.236 283 I HN 0.667 nan 8.210 nan 0.000 0.452 284 A N 4.572 127.480 122.820 0.147 0.000 2.303 284 A HA 0.903 5.224 4.320 0.000 0.000 0.317 284 A C 0.219 177.817 177.584 0.023 0.000 1.149 284 A CA -0.317 51.734 52.037 0.023 0.000 0.822 284 A CB 1.036 20.008 19.000 -0.046 0.000 1.131 284 A HN 0.764 nan 8.150 nan 0.000 0.493 285 A N 1.104 123.879 122.820 -0.075 0.000 2.240 285 A HA 0.596 4.917 4.320 0.000 0.000 0.292 285 A C 1.508 179.056 177.584 -0.060 0.000 1.121 285 A CA 0.126 52.147 52.037 -0.026 0.000 0.851 285 A CB -0.353 18.625 19.000 -0.037 0.000 1.167 285 A HN 1.557 nan 8.150 nan 0.000 0.503 286 G N -1.015 107.766 108.800 -0.032 0.000 2.422 286 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 286 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 286 G C 0.643 175.502 174.900 -0.069 0.000 1.146 286 G CA 1.620 46.693 45.100 -0.045 0.000 0.769 286 G HN 0.697 nan 8.290 nan 0.000 0.547 287 D N -0.325 120.031 120.400 -0.072 0.000 2.202 287 D HA 0.165 4.806 4.640 0.000 0.000 0.214 287 D C 1.133 177.360 176.300 -0.121 0.000 0.967 287 D CA 0.738 54.689 54.000 -0.081 0.000 0.871 287 D CB 0.075 40.839 40.800 -0.060 0.000 1.020 287 D HN 0.373 nan 8.370 nan 0.000 0.474 288 L N -1.904 119.208 121.223 -0.184 0.000 2.192 288 L HA 0.677 5.017 4.340 0.000 0.000 0.250 288 L C -1.207 175.466 176.870 -0.328 0.000 1.114 288 L CA -1.434 53.260 54.840 -0.244 0.000 1.065 288 L CB 0.033 41.934 42.059 -0.263 0.000 1.609 288 L HN -0.147 nan 8.230 nan 0.000 0.495 289 L N 0.022 121.029 121.223 -0.360 0.000 2.441 289 L HA 0.595 4.935 4.340 0.000 0.000 0.270 289 L C -1.734 174.984 176.870 -0.255 0.000 0.973 289 L CA -0.015 54.671 54.840 -0.256 0.000 0.842 289 L CB 1.372 43.366 42.059 -0.107 0.000 1.239 289 L HN 0.466 nan 8.230 nan 0.000 0.406 290 Y N 4.084 124.407 120.300 0.038 0.000 2.342 290 Y HA 0.596 5.147 4.550 0.000 0.000 0.334 290 Y C 0.149 176.082 175.900 0.056 0.000 1.067 290 Y CA -1.063 57.061 58.100 0.039 0.000 1.128 290 Y CB 1.902 40.385 38.460 0.038 0.000 1.200 290 Y HN 0.281 nan 8.280 nan 0.000 0.464 291 V N 4.921 124.962 119.914 0.210 0.000 2.225 291 V HA 0.231 4.351 4.120 0.000 0.000 0.264 291 V C -2.270 173.894 176.094 0.117 0.000 1.067 291 V CA -1.762 60.627 62.300 0.149 0.000 0.903 291 V CB -0.279 31.611 31.823 0.113 0.000 1.136 291 V HN 0.586 nan 8.190 nan 0.000 0.456 292 P HA 0.344 nan 4.420 nan 0.000 0.274 292 P C -0.627 176.717 177.300 0.073 0.000 1.256 292 P CA -0.163 62.980 63.100 0.072 0.000 0.795 292 P CB 1.911 33.645 31.700 0.057 0.000 1.038 293 V N 2.004 121.947 119.914 0.048 0.000 2.448 293 V HA 0.314 4.434 4.120 0.000 0.000 0.295 293 V C 0.503 176.617 176.094 0.034 0.000 1.025 293 V CA -0.642 61.686 62.300 0.047 0.000 0.859 293 V CB 1.372 33.213 31.823 0.031 0.000 0.988 293 V HN 0.351 nan 8.190 nan 0.000 0.431 294 I N 4.430 125.023 120.570 0.038 0.000 2.281 294 I HA 0.271 4.441 4.170 0.000 0.000 0.293 294 I C 0.378 176.507 176.117 0.020 0.000 1.085 294 I CA -0.411 60.901 61.300 0.021 0.000 1.257 294 I CB 0.591 38.597 38.000 0.010 0.000 1.430 294 I HN 0.512 nan 8.210 nan 0.000 0.489 295 K N 5.387 125.794 120.400 0.012 0.000 2.326 295 K HA 0.133 4.454 4.320 0.000 0.000 0.275 295 K C 0.464 177.069 176.600 0.009 0.000 1.018 295 K CA 0.056 56.349 56.287 0.010 0.000 0.962 295 K CB 0.220 32.722 32.500 0.004 0.000 0.953 295 K HN 0.454 nan 8.250 nan 0.000 0.475 296 N N 1.542 120.250 118.700 0.012 0.000 2.705 296 N HA -0.262 4.478 4.740 0.000 0.000 0.255 296 N C 0.264 175.779 175.510 0.007 0.000 1.008 296 N CA 0.832 53.889 53.050 0.011 0.000 0.742 296 N CB -1.048 37.444 38.487 0.008 0.000 0.906 296 N HN 0.707 nan 8.380 nan 0.000 0.541 297 A N 0.651 123.477 122.820 0.009 0.000 1.972 297 A HA -0.219 4.101 4.320 0.000 0.000 0.219 297 A C 1.953 179.534 177.584 -0.006 0.000 1.169 297 A CA 1.827 53.864 52.037 -0.000 0.000 0.635 297 A CB -0.130 18.872 19.000 0.004 0.000 0.810 297 A HN 0.622 nan 8.150 nan 0.000 0.446 298 D N 0.152 120.551 120.400 -0.000 0.000 2.218 298 D HA -0.201 4.439 4.640 0.000 0.000 0.204 298 D C 1.165 177.463 176.300 -0.004 0.000 0.976 298 D CA 1.477 55.475 54.000 -0.003 0.000 0.853 298 D CB -0.565 40.236 40.800 0.002 0.000 0.939 298 D HN 0.658 nan 8.370 nan 0.000 0.481 299 E N -0.022 120.178 120.200 -0.001 0.000 2.479 299 E HA 0.052 4.402 4.350 0.000 0.000 0.193 299 E C 0.118 176.720 176.600 0.003 0.000 1.049 299 E CA -0.001 56.400 56.400 0.002 0.000 0.870 299 E CB 0.428 30.131 29.700 0.004 0.000 0.944 299 E HN 0.174 nan 8.360 nan 0.000 0.492 300 K N 1.145 121.544 120.400 -0.002 0.000 2.118 300 K HA 0.285 4.605 4.320 0.000 0.000 0.254 300 K C 0.214 176.812 176.600 -0.004 0.000 0.961 300 K CA -0.442 55.846 56.287 0.001 0.000 0.876 300 K CB 1.742 34.239 32.500 -0.005 0.000 1.077 300 K HN -0.034 nan 8.250 nan 0.000 0.440 301 S N 0.428 116.137 115.700 0.014 0.000 2.645 301 S HA 0.281 4.752 4.470 0.000 0.000 0.266 301 S C 1.613 176.198 174.600 -0.025 0.000 1.258 301 S CA -0.665 57.540 58.200 0.009 0.000 0.990 301 S CB 0.371 63.614 63.200 0.071 0.000 0.967 301 S HN 0.525 nan 8.310 nan 0.000 0.556 302 I N 1.018 121.533 120.570 -0.091 0.000 2.208 302 I HA -0.190 3.980 4.170 0.000 0.000 0.245 302 I C 2.730 178.802 176.117 -0.074 0.000 1.097 302 I CA 1.705 62.881 61.300 -0.208 0.000 1.363 302 I CB -0.438 37.282 38.000 -0.467 0.000 1.051 302 I HN 0.842 nan 8.210 nan 0.000 0.413 303 K N 1.490 121.954 120.400 0.105 0.000 2.044 303 K HA -0.201 4.120 4.320 0.000 0.000 0.210 303 K C 2.140 178.916 176.600 0.294 0.000 1.049 303 K CA 1.954 58.468 56.287 0.379 0.000 0.927 303 K CB -0.536 32.261 32.500 0.496 0.000 0.713 303 K HN 0.378 nan 8.250 nan 0.000 0.443 304 G N 1.371 110.264 108.800 0.155 0.000 2.418 304 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 304 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 304 G C 1.550 176.461 174.900 0.019 0.000 1.158 304 G CA 1.051 46.197 45.100 0.075 0.000 0.771 304 G HN 0.315 nan 8.290 nan 0.000 0.545 305 I N 1.359 121.930 120.570 0.001 0.000 2.202 305 I HA -0.116 4.055 4.170 0.000 0.000 0.242 305 I C 3.273 179.378 176.117 -0.021 0.000 1.091 305 I CA 0.988 62.267 61.300 -0.035 0.000 1.368 305 I CB -0.197 37.756 38.000 -0.080 0.000 1.058 305 I HN 0.222 nan 8.210 nan 0.000 0.410 306 A N 0.643 123.478 122.820 0.025 0.000 1.940 306 A HA -0.257 4.063 4.320 0.000 0.000 0.219 306 A C 2.451 180.033 177.584 -0.004 0.000 1.176 306 A CA 1.792 53.888 52.037 0.099 0.000 0.631 306 A CB -0.679 18.448 19.000 0.211 0.000 0.814 306 A HN 0.354 nan 8.150 nan 0.000 0.446 307 R N -0.420 119.969 120.500 -0.185 0.000 2.073 307 R HA -0.192 4.148 4.340 0.000 0.000 0.234 307 R C 2.183 178.278 176.300 -0.340 0.000 1.134 307 R CA 1.940 57.620 56.100 -0.700 0.000 0.952 307 R CB -0.297 29.713 30.300 -0.483 0.000 0.850 307 R HN 0.691 nan 8.270 nan 0.000 0.433 308 E N 0.115 120.222 120.200 -0.155 0.000 2.106 308 E HA -0.152 4.198 4.350 0.000 0.000 0.192 308 E C 2.011 178.585 176.600 -0.043 0.000 0.984 308 E CA 1.191 57.540 56.400 -0.084 0.000 0.806 308 E CB -0.017 29.656 29.700 -0.045 0.000 0.750 308 E HN 0.390 nan 8.360 nan 0.000 0.458 309 I N 0.707 121.269 120.570 -0.013 0.000 2.179 309 I HA -0.300 3.870 4.170 0.000 0.000 0.242 309 I C 2.621 178.769 176.117 0.052 0.000 1.088 309 I CA 1.460 62.795 61.300 0.060 0.000 1.357 309 I CB -0.371 37.705 38.000 0.127 0.000 1.051 309 I HN 0.204 nan 8.210 nan 0.000 0.409 310 S N 0.080 115.787 115.700 0.011 0.000 2.402 310 S HA -0.174 4.296 4.470 0.000 0.000 0.229 310 S C 1.797 176.394 174.600 -0.006 0.000 1.021 310 S CA 1.018 59.232 58.200 0.024 0.000 0.974 310 S CB -0.421 62.806 63.200 0.045 0.000 0.800 310 S HN 0.464 nan 8.310 nan 0.000 0.484 311 E N 1.171 121.337 120.200 -0.057 0.000 2.051 311 E HA -0.035 4.315 4.350 0.000 0.000 0.192 311 E C 2.104 178.694 176.600 -0.018 0.000 0.991 311 E CA 1.457 57.830 56.400 -0.045 0.000 0.799 311 E CB -0.339 29.318 29.700 -0.071 0.000 0.748 311 E HN 0.514 nan 8.360 nan 0.000 0.449 312 L N 0.394 121.614 121.223 -0.005 0.000 2.093 312 L HA -0.146 4.194 4.340 0.000 0.000 0.208 312 L C 2.533 179.418 176.870 0.024 0.000 1.085 312 L CA 0.881 55.726 54.840 0.008 0.000 0.755 312 L CB -0.370 41.707 42.059 0.030 0.000 0.904 312 L HN 0.143 nan 8.230 nan 0.000 0.435 313 A N 0.239 123.090 122.820 0.052 0.000 1.930 313 A HA -0.095 4.225 4.320 0.000 0.000 0.217 313 A C 2.401 180.015 177.584 0.049 0.000 1.175 313 A CA 1.588 53.668 52.037 0.071 0.000 0.627 313 A CB -1.155 17.899 19.000 0.091 0.000 0.815 313 A HN 0.429 nan 8.150 nan 0.000 0.443 314 G N -0.361 108.458 108.800 0.032 0.000 2.422 314 G HA2 -0.206 3.755 3.960 0.000 0.000 0.218 314 G HA3 -0.206 3.755 3.960 0.000 0.000 0.218 314 G C 1.652 176.553 174.900 0.001 0.000 1.146 314 G CA 1.005 46.118 45.100 0.022 0.000 0.769 314 G HN 0.552 nan 8.290 nan 0.000 0.547 315 K N 0.391 120.778 120.400 -0.021 0.000 2.228 315 K HA 0.191 4.512 4.320 0.000 0.000 0.202 315 K C 2.788 179.326 176.600 -0.103 0.000 1.051 315 K CA 0.667 56.922 56.287 -0.055 0.000 0.960 315 K CB 0.019 32.481 32.500 -0.064 0.000 0.743 315 K HN 0.274 nan 8.250 nan 0.000 0.458 316 A N 1.184 123.948 122.820 -0.093 0.000 2.016 316 A HA -0.067 4.253 4.320 0.000 0.000 0.217 316 A C 1.952 179.536 177.584 -0.001 0.000 1.162 316 A CA 0.992 52.936 52.037 -0.155 0.000 0.662 316 A CB -0.072 18.930 19.000 0.003 0.000 0.812 316 A HN 0.034 nan 8.150 nan 0.000 0.450 317 R N 0.559 121.081 120.500 0.036 0.000 2.119 317 R HA 0.041 4.382 4.340 0.000 0.000 0.222 317 R C 0.853 177.177 176.300 0.040 0.000 1.088 317 R CA 1.163 57.301 56.100 0.063 0.000 0.984 317 R CB -0.554 29.780 30.300 0.058 0.000 0.884 317 R HN 0.538 nan 8.270 nan 0.000 0.447 318 N N -0.765 117.940 118.700 0.008 0.000 2.353 318 N HA 0.095 4.835 4.740 0.000 0.000 0.185 318 N C 0.561 176.063 175.510 -0.012 0.000 1.098 318 N CA 0.891 53.942 53.050 0.002 0.000 0.872 318 N CB 0.517 39.001 38.487 -0.005 0.000 0.970 318 N HN 0.293 nan 8.380 nan 0.000 0.467 319 G N 1.037 109.813 108.800 -0.040 0.000 2.160 319 G HA2 -0.276 3.684 3.960 0.000 0.000 0.251 319 G HA3 -0.276 3.684 3.960 0.000 0.000 0.251 319 G C -0.016 174.832 174.900 -0.087 0.000 1.008 319 G CA 0.120 45.181 45.100 -0.066 0.000 0.724 319 G HN 0.213 nan 8.290 nan 0.000 0.514 320 K N -0.318 120.027 120.400 -0.093 0.000 3.016 320 K HA 0.441 4.761 4.320 0.000 0.000 0.226 320 K C -0.161 176.380 176.600 -0.098 0.000 1.245 320 K CA -0.587 55.656 56.287 -0.074 0.000 1.174 320 K CB 0.918 33.391 32.500 -0.046 0.000 1.572 320 K HN 0.286 nan 8.250 nan 0.000 0.462 321 L N 1.768 122.903 121.223 -0.145 0.000 2.276 321 L HA 0.191 4.531 4.340 0.000 0.000 0.286 321 L C 0.355 177.165 176.870 -0.101 0.000 1.024 321 L CA -0.159 54.588 54.840 -0.156 0.000 0.826 321 L CB 1.264 43.146 42.059 -0.294 0.000 1.211 321 L HN 0.316 nan 8.230 nan 0.000 0.422 322 S N 2.629 118.290 115.700 -0.065 0.000 2.624 322 S HA 0.155 4.625 4.470 0.000 0.000 0.263 322 S C 0.782 175.362 174.600 -0.032 0.000 1.287 322 S CA -0.253 57.923 58.200 -0.041 0.000 0.990 322 S CB 1.023 64.205 63.200 -0.030 0.000 0.950 322 S HN 0.651 nan 8.310 nan 0.000 0.561 323 Q N 0.796 120.584 119.800 -0.020 0.000 2.230 323 Q HA 0.165 4.506 4.340 0.000 0.000 0.202 323 Q C 2.062 178.054 176.000 -0.012 0.000 0.963 323 Q CA 1.666 57.461 55.803 -0.013 0.000 0.866 323 Q CB -0.944 27.789 28.738 -0.008 0.000 0.931 323 Q HN 0.912 nan 8.270 nan 0.000 0.452 324 A N 0.191 123.003 122.820 -0.013 0.000 2.015 324 A HA -0.136 4.185 4.320 0.000 0.000 0.219 324 A C 1.498 179.075 177.584 -0.011 0.000 1.163 324 A CA 1.546 53.576 52.037 -0.011 0.000 0.646 324 A CB -0.346 18.648 19.000 -0.011 0.000 0.806 324 A HN 0.343 nan 8.150 nan 0.000 0.448 325 D N -0.581 119.810 120.400 -0.015 0.000 2.224 325 D HA -0.049 4.591 4.640 0.000 0.000 0.205 325 D C 1.635 177.934 176.300 -0.002 0.000 0.965 325 D CA 0.888 54.880 54.000 -0.013 0.000 0.852 325 D CB -0.101 40.683 40.800 -0.026 0.000 0.947 325 D HN 0.361 nan 8.370 nan 0.000 0.494 326 M N 0.231 119.829 119.600 -0.003 0.000 2.441 326 M HA 0.168 4.649 4.480 0.000 0.000 0.244 326 M C 0.368 176.667 176.300 -0.002 0.000 1.122 326 M CA 0.365 55.668 55.300 0.005 0.000 1.041 326 M CB 0.363 32.966 32.600 0.005 0.000 1.438 326 M HN -0.137 nan 8.290 nan 0.000 0.484 327 E N -0.237 119.959 120.200 -0.006 0.000 2.222 327 E HA 0.496 4.846 4.350 0.000 0.000 0.267 327 E C 0.664 177.254 176.600 -0.016 0.000 0.963 327 E CA 0.039 56.431 56.400 -0.013 0.000 0.837 327 E CB 1.429 31.121 29.700 -0.013 0.000 1.183 327 E HN 0.357 nan 8.360 nan 0.000 0.403 328 G N 1.374 110.155 108.800 -0.031 0.000 2.159 328 G HA2 -0.247 3.713 3.960 0.000 0.000 0.256 328 G HA3 -0.247 3.713 3.960 0.000 0.000 0.256 328 G C 0.521 175.383 174.900 -0.063 0.000 0.977 328 G CA -0.189 44.880 45.100 -0.053 0.000 0.652 328 G HN 0.763 nan 8.290 nan 0.000 0.531 329 G N -0.241 108.540 108.800 -0.031 0.000 2.380 329 G HA2 0.508 4.468 3.960 0.000 0.000 0.242 329 G HA3 0.508 4.468 3.960 0.000 0.000 0.242 329 G C 1.041 175.921 174.900 -0.034 0.000 1.298 329 G CA 1.174 46.272 45.100 -0.002 0.000 0.878 329 G HN 1.291 nan 8.290 nan 0.000 0.542 330 T N -1.077 113.488 114.554 0.019 0.000 2.975 330 T HA 0.369 4.719 4.350 0.000 0.000 0.261 330 T C -0.007 174.829 174.700 0.227 0.000 0.984 330 T CA -0.141 61.983 62.100 0.040 0.000 0.911 330 T CB 0.189 69.069 68.868 0.019 0.000 1.127 330 T HN 0.419 nan 8.240 nan 0.000 0.514 331 F N 1.239 121.217 119.950 0.047 0.000 2.665 331 F HA 0.562 5.089 4.527 0.000 0.000 0.308 331 F C -1.724 174.129 175.800 0.088 0.000 1.112 331 F CA -0.452 57.590 58.000 0.071 0.000 0.972 331 F CB 2.046 41.093 39.000 0.079 0.000 1.295 331 F HN -0.102 nan 8.300 nan 0.000 0.440 332 T N 4.059 118.353 114.554 -0.434 0.000 2.841 332 T HA 0.678 5.029 4.350 0.000 0.000 0.283 332 T C -1.375 173.263 174.700 -0.103 0.000 1.000 332 T CA -0.631 61.385 62.100 -0.141 0.000 0.977 332 T CB 1.787 70.602 68.868 -0.088 0.000 0.979 332 T HN 0.378 nan 8.240 nan 0.000 0.446 333 V N 3.679 123.693 119.914 0.166 0.000 2.487 333 V HA 0.573 4.694 4.120 0.000 0.000 0.298 333 V C -0.409 175.881 176.094 0.327 0.000 1.028 333 V CA -0.923 61.544 62.300 0.279 0.000 0.860 333 V CB 1.811 33.848 31.823 0.356 0.000 0.991 333 V HN 0.799 nan 8.190 nan 0.000 0.427 334 N N 2.201 121.043 118.700 0.236 0.000 2.342 334 N HA 0.274 5.014 4.740 0.000 0.000 0.293 334 N C -0.381 175.120 175.510 -0.014 0.000 1.026 334 N CA -0.207 52.930 53.050 0.145 0.000 0.857 334 N CB 2.116 40.676 38.487 0.121 0.000 1.256 334 N HN 0.530 nan 8.380 nan 0.000 0.484 335 S N 2.112 117.612 115.700 -0.333 0.000 3.940 335 S HA 0.064 4.534 4.470 0.000 0.000 0.210 335 S C 1.186 175.412 174.600 -0.625 0.000 1.419 335 S CA -0.320 57.505 58.200 -0.627 0.000 0.912 335 S CB -0.966 61.483 63.200 -1.252 0.000 1.489 335 S HN 0.654 nan 8.310 nan 0.000 0.469 336 T N 0.239 114.574 114.554 -0.365 0.000 3.007 336 T HA 0.009 4.359 4.350 0.000 0.000 0.270 336 T C 1.936 176.403 174.700 -0.387 0.000 1.107 336 T CA 0.929 62.844 62.100 -0.308 0.000 1.118 336 T CB -0.380 68.501 68.868 0.022 0.000 0.889 336 T HN 0.509 nan 8.240 nan 0.000 0.506 337 G N 1.090 109.672 108.800 -0.363 0.000 2.471 337 G HA2 -0.102 3.858 3.960 0.000 0.000 0.219 337 G HA3 -0.102 3.858 3.960 0.000 0.000 0.219 337 G C 1.717 176.432 174.900 -0.308 0.000 1.125 337 G CA 0.661 45.600 45.100 -0.268 0.000 0.775 337 G HN 0.568 nan 8.290 nan 0.000 0.548 338 S N 0.627 115.994 115.700 -0.554 0.000 2.442 338 S HA -0.029 4.441 4.470 0.000 0.000 0.236 338 S C 1.224 175.639 174.600 -0.309 0.000 1.007 338 S CA 0.701 58.603 58.200 -0.496 0.000 0.965 338 S CB -0.243 62.546 63.200 -0.686 0.000 0.773 338 S HN 0.412 nan 8.310 nan 0.000 0.504 339 F N 0.274 120.199 119.950 -0.042 0.000 2.653 339 F HA 0.450 4.977 4.527 0.000 0.000 0.304 339 F C 1.692 177.477 175.800 -0.025 0.000 1.092 339 F CA -0.681 57.300 58.000 -0.031 0.000 1.279 339 F CB -0.751 38.229 39.000 -0.034 0.000 1.044 339 F HN 0.189 nan 8.300 nan 0.000 0.564 340 G N 0.720 109.550 108.800 0.050 0.000 2.148 340 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 340 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 340 G C 0.441 175.358 174.900 0.028 0.000 0.981 340 G CA 0.323 45.440 45.100 0.029 0.000 0.670 340 G HN 0.639 nan 8.290 nan 0.000 0.528 341 S N -1.139 114.584 115.700 0.039 0.000 2.592 341 S HA 0.623 5.093 4.470 0.000 0.000 0.271 341 S C 1.282 175.886 174.600 0.008 0.000 1.326 341 S CA 0.094 58.316 58.200 0.036 0.000 1.024 341 S CB 2.236 65.476 63.200 0.067 0.000 0.921 341 S HN 0.729 nan 8.310 nan 0.000 0.527 342 V N 1.687 121.611 119.914 0.018 0.000 2.922 342 V HA 0.243 4.363 4.120 0.000 0.000 0.242 342 V C 0.696 176.815 176.094 0.042 0.000 1.094 342 V CA 0.844 63.154 62.300 0.016 0.000 1.106 342 V CB -0.502 31.331 31.823 0.017 0.000 0.799 342 V HN 0.873 nan 8.190 nan 0.000 0.474 343 Q N -0.183 119.656 119.800 0.065 0.000 2.379 343 Q HA 0.667 5.007 4.340 0.000 0.000 0.278 343 Q C -1.124 174.934 176.000 0.098 0.000 1.068 343 Q CA -0.242 55.639 55.803 0.130 0.000 0.816 343 Q CB 2.863 31.704 28.738 0.172 0.000 1.387 343 Q HN 0.468 nan 8.270 nan 0.000 0.413 344 S N 0.893 116.687 115.700 0.157 0.000 2.570 344 S HA 0.738 5.208 4.470 0.000 0.000 0.270 344 S C -1.116 173.534 174.600 0.084 0.000 1.149 344 S CA -0.898 57.340 58.200 0.063 0.000 0.837 344 S CB 1.699 64.944 63.200 0.075 0.000 1.124 344 S HN 0.683 nan 8.310 nan 0.000 0.465 345 M N 2.240 121.761 119.600 -0.131 0.000 2.190 345 M HA 0.634 5.115 4.480 0.000 0.000 0.312 345 M C -0.232 176.050 176.300 -0.029 0.000 0.990 345 M CA -0.196 54.990 55.300 -0.189 0.000 0.927 345 M CB 1.414 33.622 32.600 -0.652 0.000 1.571 345 M HN 1.072 nan 8.290 nan 0.000 0.427 346 G N 4.658 113.519 108.800 0.101 0.000 2.441 346 G HA2 0.658 4.618 3.960 0.000 0.000 0.334 346 G HA3 0.658 4.618 3.960 0.000 0.000 0.334 346 G C -0.800 174.172 174.900 0.121 0.000 1.161 346 G CA -0.834 44.320 45.100 0.090 0.000 0.935 346 G HN 0.781 nan 8.290 nan 0.000 0.488 347 I N 1.066 121.687 120.570 0.084 0.000 2.371 347 I HA 0.177 4.347 4.170 0.000 0.000 0.290 347 I C 0.286 176.528 176.117 0.208 0.000 1.028 347 I CA -0.339 61.041 61.300 0.133 0.000 1.345 347 I CB 1.303 39.304 38.000 0.003 0.000 1.407 347 I HN 0.203 nan 8.210 nan 0.000 0.501 348 I N 5.889 126.681 120.570 0.369 0.000 2.710 348 I HA -0.089 4.082 4.170 0.000 0.000 0.286 348 I C 0.934 177.110 176.117 0.098 0.000 1.181 348 I CA 0.214 61.580 61.300 0.110 0.000 1.430 348 I CB 0.055 37.996 38.000 -0.100 0.000 1.367 348 I HN 0.551 nan 8.210 nan 0.000 0.577 349 N N 6.358 125.106 118.700 0.080 0.000 2.549 349 N HA -0.063 4.677 4.740 0.000 0.000 0.267 349 N C 0.017 175.636 175.510 0.182 0.000 1.182 349 N CA 0.123 53.277 53.050 0.173 0.000 1.019 349 N CB -0.123 38.462 38.487 0.163 0.000 1.380 349 N HN 0.437 nan 8.380 nan 0.000 0.505 350 H N 3.867 122.946 119.070 0.015 0.000 3.094 350 H HA -0.007 4.549 4.556 0.000 0.000 0.320 350 H C -1.825 173.617 175.328 0.191 0.000 1.000 350 H CA -0.382 55.697 56.048 0.050 0.000 1.413 350 H CB 1.102 30.830 29.762 -0.058 0.000 1.405 350 H HN 0.439 nan 8.280 nan 0.000 0.586 351 P HA 0.148 nan 4.420 nan 0.000 0.248 351 P C -0.342 176.899 177.300 -0.098 0.000 1.708 351 P CA -0.125 62.652 63.100 -0.538 0.000 1.062 351 P CB 0.187 31.588 31.700 -0.498 0.000 1.562 352 Q N -0.185 119.612 119.800 -0.005 0.000 2.500 352 Q HA 0.456 4.797 4.340 0.000 0.000 0.215 352 Q C 1.286 177.308 176.000 0.036 0.000 1.062 352 Q CA -0.146 55.687 55.803 0.050 0.000 0.996 352 Q CB 0.636 29.391 28.738 0.029 0.000 1.239 352 Q HN 0.075 nan 8.270 nan 0.000 0.578 353 A N -0.142 122.708 122.820 0.050 0.000 2.115 353 A HA 0.513 4.833 4.320 0.000 0.000 0.211 353 A C 0.273 177.832 177.584 -0.041 0.000 1.169 353 A CA 0.867 52.917 52.037 0.023 0.000 0.787 353 A CB 0.435 19.470 19.000 0.058 0.000 0.858 353 A HN 0.607 nan 8.150 nan 0.000 0.474 354 A N -0.986 121.786 122.820 -0.079 0.000 2.612 354 A HA 0.672 4.992 4.320 0.000 0.000 0.293 354 A C -1.342 175.999 177.584 -0.405 0.000 1.075 354 A CA -0.261 51.691 52.037 -0.142 0.000 0.680 354 A CB 0.696 19.722 19.000 0.042 0.000 1.279 354 A HN 0.681 nan 8.150 nan 0.000 0.411 355 I N 1.010 121.415 120.570 -0.276 0.000 2.619 355 I HA 0.663 4.833 4.170 0.000 0.000 0.292 355 I C -1.928 174.139 176.117 -0.083 0.000 1.100 355 I CA -1.085 60.027 61.300 -0.312 0.000 1.043 355 I CB 1.686 39.622 38.000 -0.108 0.000 1.239 355 I HN 0.720 nan 8.210 nan 0.000 0.420 356 L N 7.173 128.379 121.223 -0.029 0.000 2.296 356 L HA 0.479 4.819 4.340 0.000 0.000 0.286 356 L C -0.859 176.096 176.870 0.141 0.000 1.023 356 L CA -0.043 54.900 54.840 0.171 0.000 0.812 356 L CB 1.463 43.746 42.059 0.372 0.000 1.223 356 L HN 0.511 nan 8.230 nan 0.000 0.421 357 Q N 4.834 124.710 119.800 0.126 0.000 2.314 357 Q HA 0.402 4.742 4.340 0.000 0.000 0.259 357 Q C -1.026 174.988 176.000 0.024 0.000 0.951 357 Q CA -0.646 55.212 55.803 0.092 0.000 0.909 357 Q CB 2.205 31.017 28.738 0.123 0.000 1.236 357 Q HN 0.451 nan 8.270 nan 0.000 0.444 358 V N 3.825 123.711 119.914 -0.046 0.000 2.364 358 V HA 0.135 4.256 4.120 0.000 0.000 0.272 358 V C 0.611 176.567 176.094 -0.230 0.000 1.036 358 V CA -0.428 61.743 62.300 -0.215 0.000 0.880 358 V CB 0.945 32.543 31.823 -0.375 0.000 0.991 358 V HN 0.618 nan 8.190 nan 0.000 0.460 359 E N 2.183 122.269 120.200 -0.190 0.000 3.188 359 E HA 0.386 4.737 4.350 0.000 0.000 0.262 359 E C 0.211 176.710 176.600 -0.168 0.000 1.341 359 E CA -0.414 55.905 56.400 -0.135 0.000 1.140 359 E CB 0.499 30.165 29.700 -0.057 0.000 1.306 359 E HN 0.549 nan 8.360 nan 0.000 0.694 360 S N 0.231 115.863 115.700 -0.114 0.000 2.576 360 S HA 0.206 4.677 4.470 0.000 0.000 0.276 360 S C 0.524 175.062 174.600 -0.104 0.000 1.339 360 S CA -0.348 57.788 58.200 -0.106 0.000 1.039 360 S CB 0.099 63.260 63.200 -0.064 0.000 0.902 360 S HN 0.219 nan 8.310 nan 0.000 0.516 361 I N 2.926 123.423 120.570 -0.122 0.000 2.337 361 I HA 0.270 4.440 4.170 0.000 0.000 0.291 361 I C -0.668 175.399 176.117 -0.084 0.000 1.046 361 I CA -0.342 60.885 61.300 -0.122 0.000 1.324 361 I CB 0.661 38.529 38.000 -0.221 0.000 1.409 361 I HN 0.197 nan 8.210 nan 0.000 0.494 362 V N 6.504 126.383 119.914 -0.058 0.000 2.588 362 V HA 0.274 4.394 4.120 0.000 0.000 0.304 362 V C 0.064 176.139 176.094 -0.031 0.000 1.042 362 V CA -1.166 61.112 62.300 -0.037 0.000 0.877 362 V CB 1.801 33.609 31.823 -0.025 0.000 0.996 362 V HN 0.603 nan 8.190 nan 0.000 0.425 363 K N 4.588 124.973 120.400 -0.024 0.000 2.436 363 K HA 0.359 4.680 4.320 0.000 0.000 0.282 363 K C -0.229 176.363 176.600 -0.013 0.000 1.044 363 K CA 0.195 56.471 56.287 -0.018 0.000 1.028 363 K CB 0.467 32.960 32.500 -0.012 0.000 0.919 363 K HN 0.541 nan 8.250 nan 0.000 0.474 364 R N 3.157 123.649 120.500 -0.013 0.000 2.725 364 R HA 0.340 4.681 4.340 0.000 0.000 0.277 364 R C -2.666 173.629 176.300 -0.008 0.000 0.987 364 R CA -2.143 53.951 56.100 -0.009 0.000 0.901 364 R CB 1.871 32.165 30.300 -0.010 0.000 1.207 364 R HN 0.402 nan 8.270 nan 0.000 0.463 365 P HA 0.085 nan 4.420 nan 0.000 0.282 365 P C -0.544 176.753 177.300 -0.006 0.000 1.274 365 P CA -0.270 62.827 63.100 -0.005 0.000 0.770 365 P CB 1.075 32.773 31.700 -0.003 0.000 0.867 366 V N 1.946 121.856 119.914 -0.007 0.000 3.113 366 V HA 0.621 4.741 4.120 0.000 0.000 0.316 366 V C -0.414 175.676 176.094 -0.006 0.000 1.125 366 V CA -1.321 60.974 62.300 -0.007 0.000 1.026 366 V CB 2.088 33.906 31.823 -0.009 0.000 1.080 366 V HN 0.244 nan 8.190 nan 0.000 0.444 367 I N 2.170 122.736 120.570 -0.006 0.000 2.330 367 I HA 0.520 4.691 4.170 0.000 0.000 0.289 367 I C -0.808 175.305 176.117 -0.007 0.000 1.001 367 I CA -0.230 61.067 61.300 -0.006 0.000 1.193 367 I CB 1.378 39.375 38.000 -0.005 0.000 1.345 367 I HN 0.499 nan 8.210 nan 0.000 0.461 368 I N 5.939 126.505 120.570 -0.007 0.000 2.439 368 I HA 0.252 4.423 4.170 0.000 0.000 0.283 368 I C -0.654 175.460 176.117 -0.006 0.000 1.023 368 I CA -0.530 60.766 61.300 -0.008 0.000 1.100 368 I CB 1.423 39.418 38.000 -0.009 0.000 1.238 368 I HN 0.554 nan 8.210 nan 0.000 0.445 369 D N 5.060 125.457 120.400 -0.006 0.000 2.689 369 D HA -0.213 4.428 4.640 0.000 0.000 0.237 369 D C 0.158 176.455 176.300 -0.004 0.000 1.148 369 D CA 1.135 55.132 54.000 -0.005 0.000 0.656 369 D CB -0.718 40.079 40.800 -0.005 0.000 1.050 369 D HN 0.811 nan 8.370 nan 0.000 0.426 370 D N -2.328 118.070 120.400 -0.004 0.000 3.046 370 D HA -0.225 4.415 4.640 0.000 0.000 0.210 370 D C 0.486 176.784 176.300 -0.003 0.000 1.124 370 D CA 1.207 55.205 54.000 -0.003 0.000 0.986 370 D CB -0.727 40.071 40.800 -0.003 0.000 1.118 370 D HN 0.476 nan 8.370 nan 0.000 0.416 371 M N 0.307 119.905 119.600 -0.004 0.000 2.537 371 M HA 0.478 4.958 4.480 0.000 0.000 0.324 371 M C 0.496 176.793 176.300 -0.004 0.000 1.187 371 M CA -0.743 54.555 55.300 -0.003 0.000 0.993 371 M CB 2.042 34.640 32.600 -0.004 0.000 1.666 371 M HN -0.195 nan 8.290 nan 0.000 0.461 372 I N 1.884 122.452 120.570 -0.003 0.000 2.337 372 I HA 0.443 4.613 4.170 0.000 0.000 0.291 372 I C 0.094 176.208 176.117 -0.004 0.000 1.046 372 I CA -0.242 61.055 61.300 -0.004 0.000 1.324 372 I CB 0.872 38.870 38.000 -0.003 0.000 1.409 372 I HN 0.755 nan 8.210 nan 0.000 0.494 373 A N 6.240 129.057 122.820 -0.005 0.000 2.346 373 A HA 0.841 5.161 4.320 0.000 0.000 0.313 373 A C -0.813 176.767 177.584 -0.007 0.000 1.140 373 A CA -0.555 51.478 52.037 -0.006 0.000 0.826 373 A CB 1.675 20.670 19.000 -0.007 0.000 1.332 373 A HN 0.388 nan 8.150 nan 0.000 0.457 374 V N 2.497 122.407 119.914 -0.007 0.000 2.334 374 V HA 0.520 4.640 4.120 0.000 0.000 0.281 374 V C -0.416 175.672 176.094 -0.010 0.000 1.016 374 V CA -0.586 61.709 62.300 -0.008 0.000 0.832 374 V CB 0.765 32.585 31.823 -0.006 0.000 0.999 374 V HN 0.844 nan 8.190 nan 0.000 0.439 375 R N 2.120 122.612 120.500 -0.013 0.000 2.854 375 R HA 0.475 4.815 4.340 0.000 0.000 0.271 375 R C -1.202 175.085 176.300 -0.022 0.000 0.994 375 R CA -0.922 55.167 56.100 -0.017 0.000 0.945 375 R CB 1.832 32.121 30.300 -0.018 0.000 1.194 375 R HN 0.534 nan 8.270 nan 0.000 0.476 376 D N 2.711 123.093 120.400 -0.030 0.000 2.422 376 D HA 0.187 4.827 4.640 0.000 0.000 0.227 376 D C 0.226 176.502 176.300 -0.039 0.000 1.190 376 D CA 0.067 54.041 54.000 -0.042 0.000 0.905 376 D CB 0.674 41.437 40.800 -0.062 0.000 1.034 376 D HN 0.048 nan 8.370 nan 0.000 0.507 377 M N 1.336 120.916 119.600 -0.032 0.000 2.367 377 M HA 0.398 4.879 4.480 0.000 0.000 0.339 377 M C -0.005 176.279 176.300 -0.027 0.000 1.177 377 M CA -1.019 54.267 55.300 -0.023 0.000 1.068 377 M CB 1.902 34.491 32.600 -0.018 0.000 1.602 377 M HN -0.006 nan 8.290 nan 0.000 0.457 378 V N 4.020 123.925 119.914 -0.014 0.000 2.686 378 V HA 0.461 4.581 4.120 0.000 0.000 0.306 378 V C -0.929 175.147 176.094 -0.031 0.000 1.065 378 V CA -0.836 61.446 62.300 -0.031 0.000 0.894 378 V CB 2.214 34.024 31.823 -0.021 0.000 1.004 378 V HN 0.864 nan 8.190 nan 0.000 0.424 379 N N 6.029 124.704 118.700 -0.042 0.000 2.514 379 N HA 0.488 5.228 4.740 0.000 0.000 0.277 379 N C -0.900 174.578 175.510 -0.053 0.000 1.126 379 N CA -0.095 52.935 53.050 -0.032 0.000 0.978 379 N CB 1.665 40.154 38.487 0.004 0.000 1.106 379 N HN 0.599 nan 8.380 nan 0.000 0.461 380 L N 1.954 123.143 121.223 -0.057 0.000 2.305 380 L HA 0.454 4.794 4.340 0.000 0.000 0.284 380 L C -0.618 176.205 176.870 -0.077 0.000 1.013 380 L CA -0.764 54.041 54.840 -0.057 0.000 0.819 380 L CB 1.273 43.299 42.059 -0.054 0.000 1.227 380 L HN 0.374 nan 8.230 nan 0.000 0.417 381 C N 4.630 123.922 119.300 -0.013 0.000 2.301 381 C HA 0.571 5.032 4.460 0.000 0.000 0.323 381 C C -0.069 174.940 174.990 0.032 0.000 1.265 381 C CA -0.696 58.311 59.018 -0.018 0.000 1.503 381 C CB 1.015 28.953 27.740 0.329 0.000 2.195 381 C HN 0.540 nan 8.230 nan 0.000 0.477 382 L N 3.587 124.718 121.223 -0.154 0.000 2.305 382 L HA 0.581 4.921 4.340 0.000 0.000 0.284 382 L C -0.014 176.891 176.870 0.059 0.000 1.013 382 L CA 0.573 55.418 54.840 0.008 0.000 0.819 382 L CB 1.484 43.563 42.059 0.034 0.000 1.227 382 L HN 0.692 nan 8.230 nan 0.000 0.417 383 S N 5.971 121.787 115.700 0.194 0.000 2.508 383 S HA 0.740 5.210 4.470 0.000 0.000 0.284 383 S C -0.360 174.265 174.600 0.043 0.000 1.192 383 S CA -0.492 57.839 58.200 0.218 0.000 1.070 383 S CB 0.827 64.206 63.200 0.298 0.000 1.004 383 S HN 0.579 nan 8.310 nan 0.000 0.493 384 I N -0.708 119.857 120.570 -0.008 0.000 2.689 384 I HA 0.571 4.741 4.170 0.000 0.000 0.299 384 I C -0.858 175.170 176.117 -0.149 0.000 1.059 384 I CA -0.990 60.258 61.300 -0.086 0.000 1.055 384 I CB 1.646 39.588 38.000 -0.096 0.000 1.243 384 I HN 0.289 nan 8.210 nan 0.000 0.425 385 D N 3.505 123.815 120.400 -0.150 0.000 2.344 385 D HA 0.026 4.666 4.640 0.000 0.000 0.253 385 D C 0.806 177.062 176.300 -0.074 0.000 1.255 385 D CA 0.385 54.303 54.000 -0.136 0.000 0.894 385 D CB 0.419 41.160 40.800 -0.099 0.000 1.067 385 D HN 0.616 nan 8.370 nan 0.000 0.492 386 H N 4.517 123.516 119.070 -0.118 0.000 2.546 386 H HA 0.058 4.615 4.556 0.000 0.000 0.277 386 H C 1.376 176.629 175.328 -0.125 0.000 1.004 386 H CA 0.794 56.790 56.048 -0.087 0.000 1.231 386 H CB 0.532 30.260 29.762 -0.056 0.000 1.382 386 H HN 0.471 nan 8.280 nan 0.000 0.580 387 R N -0.531 119.909 120.500 -0.099 0.000 2.092 387 R HA -0.050 4.290 4.340 0.000 0.000 0.231 387 R C 2.170 178.451 176.300 -0.032 0.000 1.119 387 R CA 1.468 57.387 56.100 -0.302 0.000 0.970 387 R CB 0.140 29.814 30.300 -1.044 0.000 0.864 387 R HN 0.306 nan 8.270 nan 0.000 0.440 388 I N -0.155 120.440 120.570 0.040 0.000 2.628 388 I HA 0.003 4.173 4.170 0.000 0.000 0.255 388 I C 0.575 176.733 176.117 0.068 0.000 1.119 388 I CA 0.537 61.923 61.300 0.144 0.000 1.448 388 I CB 0.276 38.362 38.000 0.143 0.000 1.133 388 I HN -0.056 nan 8.210 nan 0.000 0.438 389 L N 0.434 121.651 121.223 -0.011 0.000 2.333 389 L HA 0.428 4.768 4.340 0.000 0.000 0.263 389 L C -1.361 175.386 176.870 -0.205 0.000 1.014 389 L CA -0.913 53.883 54.840 -0.075 0.000 0.820 389 L CB 1.850 43.848 42.059 -0.101 0.000 1.352 389 L HN 0.062 nan 8.230 nan 0.000 0.421 390 D N 0.024 120.326 120.400 -0.164 0.000 2.654 390 D HA 0.311 4.952 4.640 0.000 0.000 0.255 390 D C 0.929 177.133 176.300 -0.159 0.000 1.101 390 D CA -0.371 53.497 54.000 -0.220 0.000 1.116 390 D CB 0.912 41.708 40.800 -0.006 0.000 1.348 390 D HN 0.478 nan 8.370 nan 0.000 0.609 391 G N -0.455 108.282 108.800 -0.105 0.000 2.442 391 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 391 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 391 G C 1.279 176.150 174.900 -0.048 0.000 1.141 391 G CA 1.042 46.101 45.100 -0.068 0.000 0.763 391 G HN 0.363 nan 8.290 nan 0.000 0.554 392 L N 0.324 121.533 121.223 -0.023 0.000 1.989 392 L HA 0.043 4.383 4.340 0.000 0.000 0.211 392 L C 2.727 179.589 176.870 -0.014 0.000 1.071 392 L CA 1.526 56.362 54.840 -0.006 0.000 0.749 392 L CB -0.607 41.462 42.059 0.017 0.000 0.890 392 L HN 0.221 nan 8.230 nan 0.000 0.431 393 L N -1.179 120.033 121.223 -0.018 0.000 2.109 393 L HA -0.123 4.217 4.340 0.000 0.000 0.207 393 L C 2.569 179.373 176.870 -0.110 0.000 1.086 393 L CA 1.026 55.847 54.840 -0.031 0.000 0.760 393 L CB -0.623 41.436 42.059 -0.001 0.000 0.910 393 L HN 0.381 nan 8.230 nan 0.000 0.437 394 A N 0.046 122.814 122.820 -0.086 0.000 1.902 394 A HA -0.141 4.179 4.320 0.000 0.000 0.217 394 A C 2.353 179.905 177.584 -0.054 0.000 1.181 394 A CA 1.732 53.738 52.037 -0.052 0.000 0.623 394 A CB -1.248 17.711 19.000 -0.068 0.000 0.818 394 A HN 0.445 nan 8.150 nan 0.000 0.443 395 G N -0.415 108.338 108.800 -0.079 0.000 2.418 395 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 395 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 395 G C 1.675 176.507 174.900 -0.113 0.000 1.158 395 G CA 1.068 46.116 45.100 -0.086 0.000 0.771 395 G HN 0.559 nan 8.290 nan 0.000 0.545 396 K N -0.677 119.644 120.400 -0.132 0.000 2.147 396 K HA -0.028 4.292 4.320 0.000 0.000 0.205 396 K C 2.133 178.457 176.600 -0.459 0.000 1.049 396 K CA 0.943 57.132 56.287 -0.163 0.000 0.936 396 K CB -0.245 32.246 32.500 -0.014 0.000 0.722 396 K HN 0.349 nan 8.250 nan 0.000 0.446 397 F N 1.719 121.156 119.950 -0.854 0.000 2.163 397 F HA -0.087 4.440 4.527 0.001 0.000 0.297 397 F C 1.729 177.312 175.800 -0.361 0.000 1.094 397 F CA 1.103 58.570 58.000 -0.888 0.000 1.290 397 F CB -0.238 38.354 39.000 -0.680 0.000 1.017 397 F HN -0.129 nan 8.300 nan 0.000 0.483 398 L N -0.183 120.832 121.223 -0.347 0.000 2.083 398 L HA -0.213 4.127 4.340 0.000 0.000 0.209 398 L C 2.503 179.223 176.870 -0.250 0.000 1.083 398 L CA 1.454 56.097 54.840 -0.328 0.000 0.752 398 L CB -0.707 41.246 42.059 -0.178 0.000 0.899 398 L HN 0.201 nan 8.230 nan 0.000 0.433 399 Q N -0.012 119.679 119.800 -0.181 0.000 2.124 399 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 399 Q C 2.206 178.150 176.000 -0.093 0.000 0.977 399 Q CA 1.936 57.675 55.803 -0.107 0.000 0.850 399 Q CB -0.215 28.489 28.738 -0.058 0.000 0.901 399 Q HN 0.461 nan 8.270 nan 0.000 0.429 400 A N -0.015 122.743 122.820 -0.104 0.000 1.902 400 A HA -0.151 4.169 4.320 0.000 0.000 0.217 400 A C 2.048 179.567 177.584 -0.109 0.000 1.181 400 A CA 1.501 53.523 52.037 -0.025 0.000 0.623 400 A CB -0.710 18.387 19.000 0.160 0.000 0.818 400 A HN 0.460 nan 8.150 nan 0.000 0.443 401 I N -0.632 119.786 120.570 -0.253 0.000 2.252 401 I HA -0.244 3.926 4.170 0.000 0.000 0.245 401 I C 2.498 178.552 176.117 -0.105 0.000 1.102 401 I CA 1.756 62.928 61.300 -0.213 0.000 1.385 401 I CB -0.339 37.469 38.000 -0.320 0.000 1.064 401 I HN 0.365 nan 8.210 nan 0.000 0.414 402 K N 1.621 121.958 120.400 -0.105 0.000 2.020 402 K HA -0.241 4.080 4.320 0.000 0.000 0.212 402 K C 2.256 178.827 176.600 -0.050 0.000 1.050 402 K CA 1.867 58.119 56.287 -0.058 0.000 0.929 402 K CB -0.203 32.260 32.500 -0.063 0.000 0.714 402 K HN 0.292 nan 8.250 nan 0.000 0.443 403 A N 1.494 124.284 122.820 -0.050 0.000 1.940 403 A HA -0.205 4.115 4.320 0.000 0.000 0.219 403 A C 1.796 179.352 177.584 -0.046 0.000 1.176 403 A CA 1.924 53.938 52.037 -0.039 0.000 0.631 403 A CB -0.694 18.292 19.000 -0.024 0.000 0.814 403 A HN 0.431 nan 8.150 nan 0.000 0.446 404 N N 0.008 118.678 118.700 -0.051 0.000 2.166 404 N HA -0.104 4.637 4.740 0.000 0.000 0.186 404 N C 1.634 177.096 175.510 -0.079 0.000 1.019 404 N CA 1.558 54.573 53.050 -0.058 0.000 0.856 404 N CB -0.493 37.962 38.487 -0.054 0.000 0.993 404 N HN 0.295 nan 8.380 nan 0.000 0.426 405 V N 1.321 121.186 119.914 -0.082 0.000 2.379 405 V HA -0.115 4.005 4.120 0.000 0.000 0.245 405 V C 1.847 177.873 176.094 -0.114 0.000 1.044 405 V CA 1.370 63.596 62.300 -0.124 0.000 1.036 405 V CB -0.394 31.377 31.823 -0.087 0.000 0.664 405 V HN 0.286 nan 8.190 nan 0.000 0.453 406 E N -0.179 119.975 120.200 -0.076 0.000 2.347 406 E HA -0.150 4.200 4.350 0.000 0.000 0.196 406 E C 1.946 178.504 176.600 -0.071 0.000 1.008 406 E CA 0.571 56.931 56.400 -0.067 0.000 0.852 406 E CB -0.034 29.638 29.700 -0.046 0.000 0.783 406 E HN 0.525 nan 8.360 nan 0.000 0.505 407 K N 0.419 120.773 120.400 -0.076 0.000 2.459 407 K HA 0.098 4.418 4.320 0.000 0.000 0.193 407 K C 0.279 176.817 176.600 -0.104 0.000 1.030 407 K CA 0.015 56.257 56.287 -0.076 0.000 1.026 407 K CB 0.288 32.749 32.500 -0.064 0.000 0.809 407 K HN 0.077 nan 8.250 nan 0.000 0.504 408 I N 2.338 122.827 120.570 -0.136 0.000 2.581 408 I HA -0.102 4.068 4.170 0.000 0.000 0.285 408 I C 0.527 176.532 176.117 -0.186 0.000 1.129 408 I CA 0.179 61.359 61.300 -0.201 0.000 1.397 408 I CB 0.329 38.181 38.000 -0.247 0.000 1.399 408 I HN 0.123 nan 8.210 nan 0.000 0.537 409 S N 4.682 120.256 115.700 -0.209 0.000 2.819 409 S HA 0.450 4.920 4.470 0.000 0.000 0.299 409 S C 0.377 174.921 174.600 -0.093 0.000 1.192 409 S CA -1.004 57.134 58.200 -0.103 0.000 0.847 409 S CB 1.530 64.701 63.200 -0.048 0.000 1.224 409 S HN 0.502 nan 8.310 nan 0.000 0.537 410 K N 0.390 120.857 120.400 0.112 0.000 2.217 410 K HA 0.062 4.383 4.320 0.000 0.000 0.202 410 K C 1.346 178.015 176.600 0.116 0.000 1.051 410 K CA 1.445 57.881 56.287 0.247 0.000 0.952 410 K CB -0.166 32.446 32.500 0.187 0.000 0.736 410 K HN 0.528 nan 8.250 nan 0.000 0.453 411 E N -0.002 120.217 120.200 0.031 0.000 2.276 411 E HA -0.023 4.327 4.350 0.000 0.000 0.193 411 E C 1.283 177.870 176.600 -0.022 0.000 0.983 411 E CA 0.612 57.019 56.400 0.012 0.000 0.861 411 E CB 0.141 29.845 29.700 0.007 0.000 0.817 411 E HN 0.121 nan 8.360 nan 0.000 0.485 412 N N -0.748 117.913 118.700 -0.065 0.000 2.388 412 N HA 0.046 4.786 4.740 0.000 0.000 0.176 412 N C -0.663 174.777 175.510 -0.117 0.000 1.062 412 N CA 0.523 53.524 53.050 -0.081 0.000 0.895 412 N CB 0.745 39.181 38.487 -0.084 0.000 1.018 412 N HN -0.083 nan 8.380 nan 0.000 0.456 413 T N 0.246 114.682 114.554 -0.197 0.000 2.770 413 T HA 0.698 5.048 4.350 0.000 0.000 0.283 413 T C -0.707 173.882 174.700 -0.185 0.000 0.988 413 T CA -0.722 61.230 62.100 -0.246 0.000 0.957 413 T CB 1.716 70.327 68.868 -0.428 0.000 0.930 413 T HN 0.112 nan 8.240 nan 0.000 0.443 414 A N 3.145 125.894 122.820 -0.119 0.000 2.292 414 A HA 0.640 4.960 4.320 0.000 0.000 0.319 414 A C 1.009 178.491 177.584 -0.170 0.000 1.206 414 A CA -0.676 51.294 52.037 -0.112 0.000 0.835 414 A CB 0.382 19.341 19.000 -0.067 0.000 1.164 414 A HN 0.954 nan 8.150 nan 0.000 0.505 415 L N 1.064 122.098 121.223 -0.316 0.000 2.313 415 L HA 0.044 4.384 4.340 0.000 0.000 0.214 415 L C 0.093 176.798 176.870 -0.275 0.000 1.119 415 L CA 0.906 55.537 54.840 -0.348 0.000 0.809 415 L CB -0.518 41.312 42.059 -0.381 0.000 0.933 415 L HN 0.853 nan 8.230 nan 0.000 0.449 416 Y N 0.000 120.343 120.300 0.072 0.000 2.660 416 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 416 Y CA 0.000 58.130 58.100 0.051 0.000 1.940 416 Y CB 0.000 38.494 38.460 0.057 0.000 1.050 416 Y HN 0.000 nan 8.280 nan 0.000 0.758