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 1hes_1_A DATA FIRST_RESID 159 DATA SEQUENCE IGWRREGIKY RRNELFLDVL ESVNLLMSPQ GQVLSAHVSG RVVMKSYLSG DATA SEQUENCE MPECKFGMND KIXXXXXXXX XXXXXXXXXK QSIAIDDCTF HQCVRLSXXX DATA SEQUENCE XERSISFIPP DGEFELMRYR TTKDIILPFR VIPLVREVGR TKLEVKVVIK DATA SEQUENCE SNFKPSLLAQ KIEVRIPTPL NTSGVQVICM KGKAKYKASE NAIVWKIKRM DATA SEQUENCE AGMKESQISA EIELLPTNDK KKWARPPISM NFEVPFAPSG LKVRYLKVFE DATA SEQUENCE PKLNYSDHDV IKWVRYIGRS GIYETRC 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 159 I HA 0.000 nan 4.170 nan 0.000 0.288 159 I C 0.000 175.799 176.117 -0.530 0.000 1.063 159 I CA 0.000 60.921 61.300 -0.632 0.000 1.566 159 I CB 0.000 37.519 38.000 -0.802 0.000 1.214 160 G N 4.160 112.723 108.800 -0.394 0.000 2.985 160 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.209 160 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.209 160 G C 0.549 175.459 174.900 0.017 0.000 1.165 160 G CA 0.229 45.258 45.100 -0.118 0.000 0.776 160 G HN 0.831 nan 8.290 nan 0.000 0.541 161 W N -0.732 120.580 121.300 0.021 0.000 3.103 161 W HA 0.533 5.192 4.660 -0.001 0.000 0.325 161 W C 0.399 176.920 176.519 0.004 0.000 1.170 161 W CA -1.074 56.284 57.345 0.021 0.000 1.712 161 W CB 0.484 29.972 29.460 0.047 0.000 1.068 161 W HN -0.066 nan 8.180 nan 0.000 0.592 162 R N 2.417 122.797 120.500 -0.199 0.000 2.515 162 R HA 0.311 4.651 4.340 -0.001 0.000 0.291 162 R C 0.097 176.327 176.300 -0.116 0.000 1.046 162 R CA -0.758 55.285 56.100 -0.096 0.000 0.914 162 R CB 1.389 31.634 30.300 -0.092 0.000 1.191 162 R HN 0.217 nan 8.270 nan 0.000 0.435 163 R N 1.742 122.218 120.500 -0.040 0.000 2.822 163 R HA 0.068 4.408 4.340 -0.001 0.000 0.277 163 R C 0.298 176.576 176.300 -0.038 0.000 1.102 163 R CA 0.057 56.134 56.100 -0.039 0.000 1.207 163 R CB 0.443 30.735 30.300 -0.013 0.000 1.139 163 R HN 0.679 nan 8.270 nan 0.000 0.557 164 E N -0.684 119.495 120.200 -0.034 0.000 2.364 164 E HA 0.140 4.490 4.350 -0.001 0.000 0.196 164 E C 0.518 177.110 176.600 -0.013 0.000 0.990 164 E CA 0.537 56.919 56.400 -0.029 0.000 0.886 164 E CB 0.263 29.942 29.700 -0.036 0.000 0.866 164 E HN 0.841 nan 8.360 nan 0.000 0.493 165 G N 1.079 109.870 108.800 -0.016 0.000 4.486 165 G HA2 0.288 4.248 3.960 -0.001 0.000 0.306 165 G HA3 0.288 4.248 3.960 -0.001 0.000 0.306 165 G C -0.233 174.645 174.900 -0.035 0.000 1.331 165 G CA -0.422 44.668 45.100 -0.016 0.000 1.113 165 G HN 0.020 nan 8.290 nan 0.000 0.594 166 I N 1.082 121.633 120.570 -0.032 0.000 2.416 166 I HA 0.300 4.470 4.170 -0.001 0.000 0.288 166 I C 0.035 176.079 176.117 -0.122 0.000 1.051 166 I CA 0.018 61.257 61.300 -0.102 0.000 1.375 166 I CB 1.094 39.080 38.000 -0.025 0.000 1.407 166 I HN -0.095 nan 8.210 nan 0.000 0.516 167 K N 6.127 126.371 120.400 -0.260 0.000 2.469 167 K HA 0.585 4.905 4.320 -0.001 0.000 0.254 167 K C -1.619 174.782 176.600 -0.331 0.000 0.939 167 K CA -0.985 55.197 56.287 -0.175 0.000 0.812 167 K CB 2.815 35.269 32.500 -0.077 0.000 1.301 167 K HN 0.316 nan 8.250 nan 0.000 0.433 168 Y N -0.526 119.770 120.300 -0.006 0.000 2.433 168 Y HA 0.239 4.789 4.550 -0.001 0.000 0.337 168 Y C 1.195 177.067 175.900 -0.047 0.000 1.026 168 Y CA -0.561 57.535 58.100 -0.007 0.000 1.037 168 Y CB 1.721 40.191 38.460 0.016 0.000 1.245 168 Y HN 0.780 nan 8.280 nan 0.000 0.443 169 R N 2.059 122.633 120.500 0.123 0.000 2.090 169 R HA 0.087 4.427 4.340 -0.001 0.000 0.228 169 R C 0.860 177.179 176.300 0.032 0.000 1.110 169 R CA 1.482 57.613 56.100 0.053 0.000 0.973 169 R CB -0.166 30.161 30.300 0.044 0.000 0.869 169 R HN 0.598 nan 8.270 nan 0.000 0.440 170 R N 2.083 122.617 120.500 0.057 0.000 2.278 170 R HA 0.163 4.503 4.340 -0.001 0.000 0.322 170 R C -1.350 174.944 176.300 -0.011 0.000 1.058 170 R CA -0.511 55.601 56.100 0.020 0.000 0.991 170 R CB 0.148 30.467 30.300 0.032 0.000 1.140 170 R HN 0.396 nan 8.270 nan 0.000 0.518 171 N N 3.524 122.177 118.700 -0.077 0.000 2.401 171 N HA 0.026 4.766 4.740 -0.001 0.000 0.255 171 N C -0.759 174.707 175.510 -0.073 0.000 1.110 171 N CA 0.376 53.345 53.050 -0.135 0.000 0.949 171 N CB 1.513 39.776 38.487 -0.372 0.000 1.110 171 N HN 0.632 nan 8.380 nan 0.000 0.490 172 E N 2.518 122.695 120.200 -0.039 0.000 2.352 172 E HA 0.425 4.774 4.350 -0.001 0.000 0.280 172 E C -1.686 174.918 176.600 0.006 0.000 0.930 172 E CA -0.830 55.557 56.400 -0.022 0.000 0.765 172 E CB 1.239 30.969 29.700 0.051 0.000 1.219 172 E HN 0.369 nan 8.360 nan 0.000 0.434 173 L N 0.256 121.389 121.223 -0.151 0.000 2.376 173 L HA 0.786 5.126 4.340 -0.001 0.000 0.258 173 L C -1.620 175.060 176.870 -0.317 0.000 1.013 173 L CA -0.678 54.105 54.840 -0.094 0.000 0.822 173 L CB 1.366 43.417 42.059 -0.014 0.000 1.388 173 L HN 0.434 nan 8.230 nan 0.000 0.413 174 F N 1.720 121.750 119.950 0.133 0.000 2.547 174 F HA 0.756 5.283 4.527 -0.000 0.000 0.316 174 F C -0.620 175.174 175.800 -0.009 0.000 1.121 174 F CA -0.516 57.553 58.000 0.115 0.000 0.911 174 F CB 2.071 41.119 39.000 0.081 0.000 1.179 174 F HN 0.349 nan 8.300 nan 0.000 0.443 175 L N 3.324 124.619 121.223 0.121 0.000 2.346 175 L HA 0.600 4.939 4.340 -0.001 0.000 0.276 175 L C -1.221 175.615 176.870 -0.057 0.000 1.006 175 L CA -0.822 53.998 54.840 -0.033 0.000 0.817 175 L CB 1.863 43.864 42.059 -0.096 0.000 1.272 175 L HN 0.446 nan 8.230 nan 0.000 0.421 176 D N 2.155 122.494 120.400 -0.102 0.000 2.502 176 D HA 0.409 5.049 4.640 -0.001 0.000 0.249 176 D C -0.751 175.492 176.300 -0.095 0.000 1.092 176 D CA -0.187 53.753 54.000 -0.100 0.000 0.839 176 D CB 2.801 43.552 40.800 -0.081 0.000 1.264 176 D HN -0.004 nan 8.370 nan 0.000 0.511 177 V N 3.456 123.323 119.914 -0.078 0.000 2.328 177 V HA 0.351 4.471 4.120 -0.001 0.000 0.278 177 V C -0.096 176.043 176.094 0.074 0.000 1.021 177 V CA -0.611 61.720 62.300 0.052 0.000 0.838 177 V CB 0.861 32.774 31.823 0.151 0.000 0.999 177 V HN 0.347 nan 8.190 nan 0.000 0.447 178 L N 5.812 127.057 121.223 0.037 0.000 2.298 178 L HA 0.623 4.962 4.340 -0.001 0.000 0.284 178 L C 0.021 176.867 176.870 -0.041 0.000 1.013 178 L CA -0.168 54.664 54.840 -0.013 0.000 0.824 178 L CB 1.295 43.321 42.059 -0.055 0.000 1.221 178 L HN 0.594 nan 8.230 nan 0.000 0.418 179 E N 1.777 121.959 120.200 -0.030 0.000 2.288 179 E HA 0.452 4.801 4.350 -0.001 0.000 0.268 179 E C -1.187 175.367 176.600 -0.077 0.000 0.885 179 E CA -0.717 55.645 56.400 -0.062 0.000 0.767 179 E CB 2.710 32.418 29.700 0.013 0.000 1.220 179 E HN 0.341 nan 8.360 nan 0.000 0.427 180 S N 1.666 117.309 115.700 -0.094 0.000 2.456 180 S HA 0.310 4.779 4.470 -0.001 0.000 0.316 180 S C -0.920 173.632 174.600 -0.080 0.000 1.089 180 S CA -0.614 57.526 58.200 -0.100 0.000 1.101 180 S CB 1.190 64.326 63.200 -0.106 0.000 0.995 180 S HN 0.323 nan 8.310 nan 0.000 0.468 181 V N 6.639 126.528 119.914 -0.041 0.000 2.439 181 V HA 0.576 4.695 4.120 -0.001 0.000 0.282 181 V C -0.683 175.431 176.094 0.033 0.000 1.039 181 V CA -0.483 61.834 62.300 0.029 0.000 0.913 181 V CB 1.268 33.197 31.823 0.177 0.000 0.983 181 V HN 0.918 nan 8.190 nan 0.000 0.460 182 N N 5.364 123.986 118.700 -0.130 0.000 2.319 182 N HA 0.717 5.457 4.740 -0.001 0.000 0.305 182 N C -1.454 173.970 175.510 -0.144 0.000 1.103 182 N CA -0.405 52.546 53.050 -0.166 0.000 0.815 182 N CB 2.410 40.617 38.487 -0.466 0.000 1.288 182 N HN 0.636 nan 8.380 nan 0.000 0.493 183 L N 1.062 122.197 121.223 -0.146 0.000 2.549 183 L HA 0.500 4.840 4.340 -0.001 0.000 0.259 183 L C -2.098 174.657 176.870 -0.191 0.000 0.934 183 L CA -0.420 54.280 54.840 -0.233 0.000 0.865 183 L CB 1.838 43.570 42.059 -0.544 0.000 1.352 183 L HN 0.455 nan 8.230 nan 0.000 0.410 184 L N 5.428 126.579 121.223 -0.120 0.000 2.342 184 L HA 0.647 4.987 4.340 -0.001 0.000 0.276 184 L C -1.183 175.640 176.870 -0.079 0.000 0.997 184 L CA -0.472 54.320 54.840 -0.080 0.000 0.838 184 L CB 1.681 43.719 42.059 -0.035 0.000 1.224 184 L HN 0.958 nan 8.230 nan 0.000 0.416 185 M N 4.106 123.658 119.600 -0.081 0.000 2.393 185 M HA 0.380 4.860 4.480 -0.001 0.000 0.316 185 M C -0.062 176.219 176.300 -0.032 0.000 1.087 185 M CA -0.129 55.137 55.300 -0.057 0.000 0.937 185 M CB 2.031 34.592 32.600 -0.065 0.000 1.668 185 M HN 0.570 nan 8.290 nan 0.000 0.438 186 S N 4.165 119.852 115.700 -0.021 0.000 2.624 186 S HA 0.514 4.984 4.470 -0.001 0.000 0.263 186 S C -2.169 172.426 174.600 -0.008 0.000 1.287 186 S CA -0.840 57.351 58.200 -0.016 0.000 0.990 186 S CB 0.424 63.616 63.200 -0.012 0.000 0.950 186 S HN 0.679 nan 8.310 nan 0.000 0.561 187 P HA 0.003 nan 4.420 nan 0.000 0.220 187 P C 0.417 177.720 177.300 0.005 0.000 1.148 187 P CA 1.002 64.101 63.100 -0.001 0.000 0.803 187 P CB -0.030 31.666 31.700 -0.007 0.000 0.782 188 Q N -0.965 118.836 119.800 0.001 0.000 2.225 188 Q HA 0.382 4.722 4.340 -0.001 0.000 0.222 188 Q C 1.267 177.271 176.000 0.006 0.000 0.887 188 Q CA 0.478 56.283 55.803 0.004 0.000 0.958 188 Q CB -0.989 27.750 28.738 0.001 0.000 1.058 188 Q HN 0.152 nan 8.270 nan 0.000 0.459 189 G N -0.320 108.484 108.800 0.008 0.000 2.175 189 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.265 189 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.265 189 G C 0.051 174.952 174.900 0.003 0.000 0.979 189 G CA 0.072 45.178 45.100 0.009 0.000 0.663 189 G HN 0.257 nan 8.290 nan 0.000 0.533 190 Q N -0.386 119.413 119.800 -0.001 0.000 2.293 190 Q HA 0.524 4.863 4.340 -0.001 0.000 0.251 190 Q C 0.445 176.439 176.000 -0.010 0.000 0.930 190 Q CA -0.596 55.205 55.803 -0.003 0.000 0.893 190 Q CB 1.757 30.493 28.738 -0.003 0.000 1.215 190 Q HN 0.171 nan 8.270 nan 0.000 0.425 191 V N 4.868 124.776 119.914 -0.010 0.000 2.372 191 V HA 0.022 4.141 4.120 -0.001 0.000 0.261 191 V C 1.556 177.643 176.094 -0.012 0.000 1.055 191 V CA 0.202 62.491 62.300 -0.018 0.000 0.930 191 V CB 0.036 31.852 31.823 -0.011 0.000 1.031 191 V HN 0.702 nan 8.190 nan 0.000 0.479 192 L N 3.504 124.716 121.223 -0.017 0.000 2.156 192 L HA 0.086 4.426 4.340 -0.001 0.000 0.208 192 L C 0.991 177.861 176.870 0.001 0.000 1.095 192 L CA 1.124 55.959 54.840 -0.009 0.000 0.770 192 L CB 0.052 42.103 42.059 -0.013 0.000 0.914 192 L HN 0.712 nan 8.230 nan 0.000 0.439 193 S N -1.280 114.420 115.700 0.000 0.000 2.604 193 S HA 0.685 5.155 4.470 -0.001 0.000 0.296 193 S C -1.695 172.922 174.600 0.028 0.000 1.097 193 S CA -0.160 58.055 58.200 0.025 0.000 0.883 193 S CB 1.476 64.696 63.200 0.033 0.000 1.081 193 S HN 0.169 nan 8.310 nan 0.000 0.448 194 A N 3.829 126.693 122.820 0.072 0.000 2.555 194 A HA 0.854 5.174 4.320 -0.001 0.000 0.297 194 A C -1.057 176.615 177.584 0.146 0.000 1.060 194 A CA -0.504 51.564 52.037 0.052 0.000 0.710 194 A CB 1.185 20.195 19.000 0.016 0.000 1.282 194 A HN 1.630 nan 8.150 nan 0.000 0.399 195 H N -0.921 118.164 119.070 0.026 0.000 2.967 195 H HA 0.755 5.311 4.556 -0.001 0.000 0.318 195 H C -2.250 173.101 175.328 0.040 0.000 1.375 195 H CA -0.821 55.247 56.048 0.032 0.000 1.132 195 H CB 0.994 30.767 29.762 0.018 0.000 1.848 195 H HN 0.696 nan 8.280 nan 0.000 0.524 196 V N 1.263 121.255 119.914 0.130 0.000 2.735 196 V HA 0.449 4.569 4.120 -0.001 0.000 0.310 196 V C -0.372 175.780 176.094 0.097 0.000 1.061 196 V CA -0.621 61.711 62.300 0.053 0.000 0.913 196 V CB 1.962 33.838 31.823 0.088 0.000 1.005 196 V HN 0.881 nan 8.190 nan 0.000 0.428 197 S N 2.243 117.933 115.700 -0.017 0.000 2.500 197 S HA 0.912 5.381 4.470 -0.001 0.000 0.301 197 S C 0.027 174.425 174.600 -0.337 0.000 1.092 197 S CA -0.563 57.554 58.200 -0.138 0.000 1.030 197 S CB 1.905 65.068 63.200 -0.061 0.000 1.031 197 S HN 1.182 nan 8.310 nan 0.000 0.483 198 G N 1.528 109.885 108.800 -0.739 0.000 2.690 198 G HA2 0.773 4.733 3.960 -0.001 0.000 0.293 198 G HA3 0.773 4.733 3.960 -0.001 0.000 0.293 198 G C -1.458 172.957 174.900 -0.808 0.000 1.399 198 G CA -1.055 43.478 45.100 -0.946 0.000 0.890 198 G HN 0.759 nan 8.290 nan 0.000 0.485 199 R N -0.947 119.375 120.500 -0.297 0.000 2.774 199 R HA 0.771 5.111 4.340 -0.001 0.000 0.272 199 R C -1.908 174.421 176.300 0.049 0.000 1.000 199 R CA -0.876 55.179 56.100 -0.074 0.000 0.906 199 R CB 1.996 32.229 30.300 -0.112 0.000 1.227 199 R HN 0.346 nan 8.270 nan 0.000 0.468 200 V N 1.830 121.755 119.914 0.018 0.000 2.409 200 V HA 0.395 4.515 4.120 -0.001 0.000 0.291 200 V C -0.401 175.550 176.094 -0.238 0.000 1.020 200 V CA -0.739 61.514 62.300 -0.077 0.000 0.848 200 V CB 1.760 33.517 31.823 -0.110 0.000 0.990 200 V HN 0.535 nan 8.190 nan 0.000 0.430 201 V N 5.959 125.724 119.914 -0.249 0.000 2.667 201 V HA 0.591 4.711 4.120 -0.001 0.000 0.308 201 V C -0.113 175.752 176.094 -0.381 0.000 1.048 201 V CA -0.545 61.550 62.300 -0.341 0.000 0.928 201 V CB 1.898 33.590 31.823 -0.220 0.000 1.004 201 V HN 0.900 nan 8.190 nan 0.000 0.444 202 M N 3.780 123.051 119.600 -0.549 0.000 2.530 202 M HA 0.605 5.085 4.480 -0.001 0.000 0.307 202 M C -1.322 174.853 176.300 -0.208 0.000 1.161 202 M CA -0.614 54.456 55.300 -0.383 0.000 0.903 202 M CB 2.079 34.368 32.600 -0.519 0.000 1.711 202 M HN 0.527 nan 8.290 nan 0.000 0.451 203 K N 2.414 122.799 120.400 -0.025 0.000 2.463 203 K HA 0.519 4.839 4.320 -0.001 0.000 0.255 203 K C -1.476 175.105 176.600 -0.033 0.000 0.942 203 K CA -0.557 55.722 56.287 -0.013 0.000 0.814 203 K CB 2.085 34.639 32.500 0.090 0.000 1.122 203 K HN 0.750 nan 8.250 nan 0.000 0.425 204 S N 1.662 117.181 115.700 -0.302 0.000 2.538 204 S HA 0.499 4.969 4.470 -0.001 0.000 0.288 204 S C -1.038 173.150 174.600 -0.687 0.000 1.108 204 S CA -0.872 57.162 58.200 -0.277 0.000 0.971 204 S CB 0.577 63.768 63.200 -0.016 0.000 1.041 204 S HN 0.507 nan 8.310 nan 0.000 0.483 205 Y N 2.171 122.361 120.300 -0.183 0.000 2.658 205 Y HA 0.495 5.045 4.550 -0.000 0.000 0.362 205 Y C -0.561 174.987 175.900 -0.587 0.000 1.017 205 Y CA -0.794 56.831 58.100 -0.790 0.000 1.134 205 Y CB 0.223 38.013 38.460 -1.117 0.000 1.144 205 Y HN 0.495 nan 8.280 nan 0.000 0.655 206 L N 0.599 121.832 121.223 0.017 0.000 2.331 206 L HA 0.576 4.916 4.340 -0.001 0.000 0.275 206 L C 0.389 177.487 176.870 0.381 0.000 1.022 206 L CA -0.889 54.054 54.840 0.172 0.000 0.812 206 L CB 1.807 43.995 42.059 0.214 0.000 1.257 206 L HN 0.237 nan 8.230 nan 0.000 0.435 207 S N 1.027 116.842 115.700 0.191 0.000 2.548 207 S HA 0.599 5.069 4.470 -0.001 0.000 0.277 207 S C 0.615 175.458 174.600 0.406 0.000 1.315 207 S CA 0.614 58.959 58.200 0.242 0.000 1.050 207 S CB 1.037 64.257 63.200 0.034 0.000 0.918 207 S HN 0.999 nan 8.310 nan 0.000 0.497 208 G N 3.223 112.166 108.800 0.239 0.000 2.754 208 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.241 208 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.241 208 G C -0.683 174.288 174.900 0.119 0.000 1.281 208 G CA -0.107 45.095 45.100 0.170 0.000 0.971 208 G HN 0.599 nan 8.290 nan 0.000 0.569 209 M N 2.340 121.999 119.600 0.099 0.000 2.151 209 M HA 0.311 4.791 4.480 -0.001 0.000 0.229 209 M C -2.898 173.446 176.300 0.074 0.000 1.029 209 M CA -1.090 54.252 55.300 0.070 0.000 0.765 209 M CB 1.461 34.073 32.600 0.020 0.000 1.969 209 M HN 0.432 nan 8.290 nan 0.000 0.352 210 P HA 0.320 nan 4.420 nan 0.000 0.277 210 P C -0.850 176.479 177.300 0.048 0.000 1.240 210 P CA -0.028 63.115 63.100 0.073 0.000 0.798 210 P CB 1.251 33.021 31.700 0.117 0.000 0.979 211 E N 0.809 121.040 120.200 0.051 0.000 2.073 211 E HA 0.335 4.685 4.350 -0.001 0.000 0.269 211 E C -0.574 176.033 176.600 0.011 0.000 0.917 211 E CA -0.537 55.883 56.400 0.034 0.000 0.757 211 E CB 0.546 30.295 29.700 0.082 0.000 1.111 211 E HN 0.435 nan 8.360 nan 0.000 0.410 212 C N 2.714 121.859 119.300 -0.258 0.000 2.358 212 C HA 0.505 4.964 4.460 -0.001 0.000 0.354 212 C C 0.220 175.040 174.990 -0.283 0.000 1.183 212 C CA -0.945 57.878 59.018 -0.326 0.000 2.150 212 C CB 0.469 27.888 27.740 -0.535 0.000 2.361 212 C HN 0.652 nan 8.230 nan 0.000 0.535 213 K N 0.893 121.315 120.400 0.036 0.000 2.604 213 K HA 0.408 4.728 4.320 -0.001 0.000 0.247 213 K C -1.388 175.531 176.600 0.531 0.000 0.956 213 K CA -0.174 56.290 56.287 0.294 0.000 0.896 213 K CB 1.120 33.835 32.500 0.358 0.000 1.131 213 K HN 0.566 nan 8.250 nan 0.000 0.440 214 F N 2.205 122.364 119.950 0.349 0.000 2.404 214 F HA 0.536 5.063 4.527 -0.000 0.000 0.358 214 F C 0.237 175.982 175.800 -0.092 0.000 1.120 214 F CA -0.796 57.318 58.000 0.189 0.000 1.144 214 F CB 1.023 40.211 39.000 0.314 0.000 1.133 214 F HN 0.511 nan 8.300 nan 0.000 0.495 215 G N 8.003 116.177 108.800 -1.043 0.000 2.590 215 G HA2 0.619 4.579 3.960 -0.001 0.000 0.310 215 G HA3 0.619 4.579 3.960 -0.001 0.000 0.310 215 G C -1.175 173.085 174.900 -1.066 0.000 1.347 215 G CA -0.895 43.446 45.100 -1.264 0.000 0.963 215 G HN 0.803 nan 8.290 nan 0.000 0.494 216 M N 0.904 120.061 119.600 -0.738 0.000 2.846 216 M HA 0.565 5.045 4.480 -0.001 0.000 0.282 216 M C -0.960 175.183 176.300 -0.261 0.000 1.266 216 M CA -1.160 53.857 55.300 -0.472 0.000 0.766 216 M CB 1.985 34.292 32.600 -0.488 0.000 1.739 216 M HN 0.307 nan 8.290 nan 0.000 0.442 217 N N 0.499 119.104 118.700 -0.158 0.000 3.124 217 N HA 0.138 4.878 4.740 -0.001 0.000 0.284 217 N C -1.091 174.369 175.510 -0.083 0.000 1.209 217 N CA -0.115 52.877 53.050 -0.097 0.000 1.149 217 N CB -0.205 38.245 38.487 -0.061 0.000 1.434 217 N HN 0.828 nan 8.380 nan 0.000 0.529 218 D N 0.790 121.137 120.400 -0.088 0.000 2.535 218 D HA 0.118 4.758 4.640 -0.001 0.000 0.229 218 D C 0.889 177.168 176.300 -0.034 0.000 1.238 218 D CA -0.247 53.713 54.000 -0.065 0.000 0.824 218 D CB 0.418 41.166 40.800 -0.086 0.000 1.045 218 D HN 0.178 nan 8.370 nan 0.000 0.500 219 K N 0.383 120.768 120.400 -0.025 0.000 2.090 219 K HA -0.153 4.166 4.320 -0.001 0.000 0.218 219 K C 0.668 177.265 176.600 -0.005 0.000 1.055 219 K CA 1.494 57.776 56.287 -0.008 0.000 0.941 219 K CB -0.082 32.416 32.500 -0.004 0.000 0.722 219 K HN 0.311 nan 8.250 nan 0.000 0.458 239 Q N 0.449 120.236 119.800 -0.022 0.000 2.268 239 Q HA 0.653 4.993 4.340 -0.001 0.000 0.266 239 Q C -1.618 174.368 176.000 -0.023 0.000 1.006 239 Q CA -0.814 54.973 55.803 -0.027 0.000 0.824 239 Q CB 2.226 30.944 28.738 -0.033 0.000 1.306 239 Q HN 1.165 nan 8.270 nan 0.000 0.424 240 S N 1.256 116.943 115.700 -0.023 0.000 2.584 240 S HA 0.616 5.086 4.470 -0.001 0.000 0.282 240 S C -0.987 173.603 174.600 -0.017 0.000 1.138 240 S CA -0.833 57.355 58.200 -0.021 0.000 0.987 240 S CB 0.140 63.331 63.200 -0.014 0.000 1.137 240 S HN 0.646 nan 8.310 nan 0.000 0.457 241 I N 0.460 121.016 120.570 -0.023 0.000 2.693 241 I HA 1.026 5.196 4.170 -0.001 0.000 0.303 241 I C -0.217 175.894 176.117 -0.010 0.000 1.025 241 I CA -1.363 59.930 61.300 -0.013 0.000 1.086 241 I CB 1.953 39.947 38.000 -0.009 0.000 1.268 241 I HN 0.812 nan 8.210 nan 0.000 0.440 242 A N 6.356 129.181 122.820 0.008 0.000 2.273 242 A HA 0.727 5.047 4.320 -0.001 0.000 0.315 242 A C -0.467 177.135 177.584 0.030 0.000 1.256 242 A CA -0.524 51.522 52.037 0.015 0.000 0.851 242 A CB 0.172 19.184 19.000 0.020 0.000 1.172 242 A HN 0.700 nan 8.150 nan 0.000 0.508 243 I N 2.736 123.320 120.570 0.023 0.000 2.331 243 I HA 0.144 4.314 4.170 -0.001 0.000 0.292 243 I C 0.103 176.251 176.117 0.053 0.000 0.998 243 I CA -0.531 60.795 61.300 0.043 0.000 1.267 243 I CB 1.527 39.535 38.000 0.013 0.000 1.386 243 I HN 0.684 nan 8.210 nan 0.000 0.476 244 D N 3.883 124.323 120.400 0.066 0.000 2.103 244 D HA -0.064 4.576 4.640 -0.001 0.000 0.199 244 D C 0.400 176.729 176.300 0.048 0.000 0.978 244 D CA 1.445 55.475 54.000 0.050 0.000 0.829 244 D CB 0.207 41.033 40.800 0.043 0.000 0.981 244 D HN 0.719 nan 8.370 nan 0.000 0.464 245 D N -1.278 119.157 120.400 0.060 0.000 2.692 245 D HA 0.302 4.942 4.640 -0.001 0.000 0.290 245 D C -0.998 175.336 176.300 0.056 0.000 1.281 245 D CA -0.697 53.336 54.000 0.053 0.000 0.804 245 D CB 1.919 42.740 40.800 0.036 0.000 1.331 245 D HN 0.268 nan 8.370 nan 0.000 0.432 246 C N -1.231 118.087 119.300 0.031 0.000 3.249 246 C HA 0.793 5.253 4.460 -0.001 0.000 0.358 246 C C -0.686 174.245 174.990 -0.098 0.000 1.187 246 C CA -0.190 58.802 59.018 -0.044 0.000 1.170 246 C CB 0.818 28.495 27.740 -0.105 0.000 1.478 246 C HN 0.977 nan 8.230 nan 0.000 0.508 247 T N -0.535 113.902 114.554 -0.194 0.000 2.916 247 T HA 0.869 5.219 4.350 -0.001 0.000 0.292 247 T C -0.873 173.627 174.700 -0.334 0.000 1.055 247 T CA -0.407 61.623 62.100 -0.117 0.000 1.009 247 T CB 1.543 70.397 68.868 -0.023 0.000 1.118 247 T HN 0.783 nan 8.240 nan 0.000 0.497 248 F N -0.099 119.863 119.950 0.020 0.000 2.613 248 F HA 0.494 5.021 4.527 -0.000 0.000 0.342 248 F C 0.682 176.482 175.800 0.001 0.000 1.066 248 F CA -1.153 56.858 58.000 0.019 0.000 1.002 248 F CB 1.191 40.201 39.000 0.017 0.000 1.319 248 F HN 0.716 nan 8.300 nan 0.000 0.495 249 H N 1.818 120.964 119.070 0.127 0.000 2.502 249 H HA 0.100 4.656 4.556 -0.001 0.000 0.327 249 H C 0.875 176.119 175.328 -0.139 0.000 1.099 249 H CA -0.132 55.905 56.048 -0.019 0.000 1.323 249 H CB 1.684 31.458 29.762 0.021 0.000 1.450 249 H HN 0.853 nan 8.280 nan 0.000 0.502 250 Q N 3.238 122.649 119.800 -0.649 0.000 2.156 250 Q HA -0.233 4.107 4.340 -0.001 0.000 0.211 250 Q C 1.953 177.648 176.000 -0.508 0.000 0.995 250 Q CA 2.498 58.011 55.803 -0.484 0.000 0.877 250 Q CB -0.897 27.540 28.738 -0.502 0.000 0.920 250 Q HN 0.721 nan 8.270 nan 0.000 0.416 251 C N 0.055 118.916 119.300 -0.732 0.000 2.421 251 C HA 0.233 4.693 4.460 -0.001 0.000 0.296 251 C C 1.105 176.077 174.990 -0.030 0.000 1.470 251 C CA -0.724 57.861 59.018 -0.721 0.000 1.779 251 C CB -1.373 25.920 27.740 -0.745 0.000 1.715 251 C HN 0.292 nan 8.230 nan 0.000 0.564 252 V N 2.920 122.830 119.914 -0.007 0.000 2.461 252 V HA 0.348 4.467 4.120 -0.001 0.000 0.275 252 V C 0.201 176.304 176.094 0.014 0.000 1.047 252 V CA -0.062 62.275 62.300 0.061 0.000 0.955 252 V CB 0.616 32.419 31.823 -0.033 0.000 0.988 252 V HN 0.352 nan 8.190 nan 0.000 0.471 253 R N 5.392 125.932 120.500 0.066 0.000 2.296 253 R HA 0.283 4.623 4.340 -0.001 0.000 0.327 253 R C 0.916 177.191 176.300 -0.041 0.000 1.137 253 R CA -0.666 55.456 56.100 0.036 0.000 1.020 253 R CB 0.308 30.660 30.300 0.086 0.000 1.110 253 R HN 0.529 nan 8.270 nan 0.000 0.499 254 L N 0.609 121.777 121.223 -0.092 0.000 2.125 254 L HA -0.313 4.026 4.340 -0.001 0.000 0.234 254 L C 0.889 177.693 176.870 -0.110 0.000 1.110 254 L CA 1.996 56.750 54.840 -0.144 0.000 0.832 254 L CB -1.511 40.507 42.059 -0.068 0.000 0.922 254 L HN 0.397 nan 8.230 nan 0.000 0.449 261 R N 0.336 120.858 120.500 0.038 0.000 2.388 261 R HA 0.754 5.093 4.340 -0.001 0.000 0.314 261 R C -0.980 175.349 176.300 0.048 0.000 0.959 261 R CA -0.530 55.594 56.100 0.040 0.000 0.851 261 R CB 0.805 31.120 30.300 0.026 0.000 1.168 261 R HN 0.425 nan 8.270 nan 0.000 0.472 262 S N 2.018 117.763 115.700 0.075 0.000 2.767 262 S HA 0.648 5.118 4.470 -0.001 0.000 0.300 262 S C 0.187 174.853 174.600 0.111 0.000 1.123 262 S CA -0.820 57.436 58.200 0.094 0.000 0.992 262 S CB 0.737 64.022 63.200 0.142 0.000 1.138 262 S HN 0.691 nan 8.310 nan 0.000 0.550 263 I N 1.614 122.290 120.570 0.177 0.000 2.395 263 I HA 0.312 4.481 4.170 -0.001 0.000 0.289 263 I C 0.089 176.440 176.117 0.389 0.000 1.023 263 I CA 0.521 61.959 61.300 0.230 0.000 1.350 263 I CB 1.200 39.426 38.000 0.378 0.000 1.409 263 I HN 0.292 nan 8.210 nan 0.000 0.507 264 S N 5.968 121.877 115.700 0.349 0.000 2.536 264 S HA 0.881 5.351 4.470 -0.001 0.000 0.287 264 S C -0.895 173.993 174.600 0.481 0.000 1.101 264 S CA -0.531 57.871 58.200 0.336 0.000 0.950 264 S CB 1.558 64.858 63.200 0.166 0.000 1.056 264 S HN 0.455 nan 8.310 nan 0.000 0.481 265 F N -0.456 119.593 119.950 0.164 0.000 2.842 265 F HA 0.623 5.150 4.527 -0.001 0.000 0.319 265 F C -2.004 173.917 175.800 0.202 0.000 1.159 265 F CA -1.288 56.816 58.000 0.174 0.000 0.902 265 F CB 0.609 39.702 39.000 0.154 0.000 1.311 265 F HN 0.374 nan 8.300 nan 0.000 0.453 266 I N 3.918 124.716 120.570 0.380 0.000 2.390 266 I HA 0.368 4.538 4.170 -0.001 0.000 0.283 266 I C -2.404 174.020 176.117 0.511 0.000 1.016 266 I CA -2.106 59.380 61.300 0.310 0.000 1.151 266 I CB 2.147 40.321 38.000 0.290 0.000 1.293 266 I HN 0.335 nan 8.210 nan 0.000 0.458 267 P HA 0.367 nan 4.420 nan 0.000 0.279 267 P C -2.748 174.618 177.300 0.110 0.000 1.252 267 P CA -1.912 61.300 63.100 0.187 0.000 0.811 267 P CB 0.470 32.391 31.700 0.368 0.000 1.035 268 P HA 0.157 nan 4.420 nan 0.000 0.272 268 P C -0.464 176.855 177.300 0.031 0.000 1.240 268 P CA 0.212 63.322 63.100 0.017 0.000 0.791 268 P CB 0.138 31.710 31.700 -0.213 0.000 0.978 269 D N -0.633 119.821 120.400 0.089 0.000 2.264 269 D HA 0.498 5.138 4.640 -0.001 0.000 0.249 269 D C 0.767 177.100 176.300 0.056 0.000 1.070 269 D CA 0.785 54.842 54.000 0.096 0.000 0.912 269 D CB 0.440 41.333 40.800 0.155 0.000 1.193 269 D HN 0.612 nan 8.370 nan 0.000 0.427 270 G N 2.287 111.044 108.800 -0.072 0.000 2.484 270 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.225 270 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.225 270 G C -0.569 174.292 174.900 -0.066 0.000 1.250 270 G CA -0.058 44.985 45.100 -0.096 0.000 0.926 270 G HN 0.700 nan 8.290 nan 0.000 0.581 271 E N 0.631 120.846 120.200 0.026 0.000 2.191 271 E HA 0.642 4.992 4.350 -0.001 0.000 0.278 271 E C -0.791 175.890 176.600 0.134 0.000 0.972 271 E CA -0.514 55.907 56.400 0.036 0.000 0.804 271 E CB 1.300 31.001 29.700 0.003 0.000 1.110 271 E HN 1.172 nan 8.360 nan 0.000 0.394 272 F N 0.568 120.447 119.950 -0.118 0.000 2.686 272 F HA 0.445 4.971 4.527 -0.001 0.000 0.311 272 F C -1.132 174.565 175.800 -0.171 0.000 1.128 272 F CA -1.131 56.776 58.000 -0.156 0.000 0.946 272 F CB 1.152 39.986 39.000 -0.276 0.000 1.336 272 F HN 0.323 nan 8.300 nan 0.000 0.457 273 E N 2.611 122.716 120.200 -0.157 0.000 2.044 273 E HA 0.238 4.588 4.350 -0.001 0.000 0.282 273 E C 0.127 176.578 176.600 -0.250 0.000 1.031 273 E CA -0.515 55.746 56.400 -0.231 0.000 0.824 273 E CB 1.266 30.939 29.700 -0.044 0.000 1.076 273 E HN 0.796 nan 8.360 nan 0.000 0.395 274 L N 6.286 127.185 121.223 -0.540 0.000 1.993 274 L HA 0.042 4.382 4.340 -0.001 0.000 0.206 274 L C 0.649 177.450 176.870 -0.116 0.000 1.074 274 L CA 1.674 56.288 54.840 -0.376 0.000 0.746 274 L CB -0.062 41.629 42.059 -0.614 0.000 0.896 274 L HN 0.687 nan 8.230 nan 0.000 0.435 275 M N -1.922 117.581 119.600 -0.163 0.000 2.744 275 M HA 0.505 4.985 4.480 -0.001 0.000 0.283 275 M C -0.800 175.433 176.300 -0.112 0.000 1.275 275 M CA -0.912 54.258 55.300 -0.217 0.000 0.796 275 M CB 2.310 34.675 32.600 -0.392 0.000 1.739 275 M HN -0.107 nan 8.290 nan 0.000 0.454 276 R N 0.869 121.295 120.500 -0.123 0.000 2.584 276 R HA 0.687 5.026 4.340 -0.001 0.000 0.276 276 R C -2.253 174.062 176.300 0.025 0.000 1.046 276 R CA -0.463 55.600 56.100 -0.062 0.000 0.906 276 R CB 2.357 32.598 30.300 -0.098 0.000 1.215 276 R HN 0.853 nan 8.270 nan 0.000 0.449 277 Y N -0.307 119.936 120.300 -0.095 0.000 2.655 277 Y HA 0.655 5.205 4.550 -0.000 0.000 0.336 277 Y C -1.441 174.449 175.900 -0.017 0.000 1.154 277 Y CA -1.267 56.792 58.100 -0.068 0.000 1.055 277 Y CB 1.446 39.868 38.460 -0.063 0.000 1.295 277 Y HN 0.482 nan 8.280 nan 0.000 0.465 278 R N 0.475 121.079 120.500 0.174 0.000 2.771 278 R HA 0.852 5.192 4.340 -0.001 0.000 0.274 278 R C -1.758 174.648 176.300 0.177 0.000 0.987 278 R CA -0.687 55.480 56.100 0.112 0.000 0.908 278 R CB 2.506 32.831 30.300 0.041 0.000 1.213 278 R HN 0.993 nan 8.270 nan 0.000 0.468 279 T N 0.603 115.255 114.554 0.163 0.000 3.159 279 T HA 0.202 4.551 4.350 -0.001 0.000 0.343 279 T C -0.026 174.765 174.700 0.151 0.000 1.364 279 T CA -0.428 61.767 62.100 0.157 0.000 1.102 279 T CB 1.771 70.760 68.868 0.201 0.000 1.263 279 T HN 0.786 nan 8.240 nan 0.000 0.477 280 T N -1.551 113.071 114.554 0.114 0.000 2.966 280 T HA 0.254 4.604 4.350 -0.001 0.000 0.254 280 T C 0.521 175.269 174.700 0.080 0.000 0.961 280 T CA -0.220 61.945 62.100 0.109 0.000 0.915 280 T CB 0.288 69.205 68.868 0.082 0.000 1.186 280 T HN 0.339 nan 8.240 nan 0.000 0.505 281 K N 2.108 122.548 120.400 0.067 0.000 2.118 281 K HA 0.449 4.769 4.320 -0.001 0.000 0.267 281 K C -0.380 176.249 176.600 0.049 0.000 0.991 281 K CA -0.407 55.911 56.287 0.050 0.000 0.916 281 K CB 0.505 33.029 32.500 0.039 0.000 1.041 281 K HN 0.363 nan 8.250 nan 0.000 0.455 282 D N -0.063 120.360 120.400 0.039 0.000 2.751 282 D HA -0.190 4.450 4.640 -0.001 0.000 0.233 282 D C -0.085 176.243 176.300 0.046 0.000 1.149 282 D CA 0.785 54.805 54.000 0.034 0.000 0.682 282 D CB -1.470 39.344 40.800 0.023 0.000 1.068 282 D HN 0.523 nan 8.370 nan 0.000 0.429 283 I N 0.515 121.122 120.570 0.061 0.000 2.575 283 I HA 0.068 4.237 4.170 -0.001 0.000 0.285 283 I C 1.361 177.531 176.117 0.087 0.000 1.085 283 I CA -0.366 60.983 61.300 0.082 0.000 1.403 283 I CB 0.670 38.724 38.000 0.089 0.000 1.409 283 I HN -0.097 nan 8.210 nan 0.000 0.557 284 I N 7.000 127.638 120.570 0.114 0.000 2.337 284 I HA 0.127 4.297 4.170 -0.001 0.000 0.291 284 I C -0.137 176.089 176.117 0.181 0.000 1.046 284 I CA -0.246 61.130 61.300 0.127 0.000 1.324 284 I CB 0.390 38.479 38.000 0.148 0.000 1.409 284 I HN 0.301 nan 8.210 nan 0.000 0.494 285 L N 9.281 130.601 121.223 0.163 0.000 2.312 285 L HA 0.224 4.563 4.340 -0.001 0.000 0.287 285 L C -1.471 175.523 176.870 0.207 0.000 1.091 285 L CA -1.455 53.527 54.840 0.237 0.000 0.846 285 L CB 0.459 42.629 42.059 0.183 0.000 1.219 285 L HN 0.393 nan 8.230 nan 0.000 0.439 286 P HA -0.084 nan 4.420 nan 0.000 0.222 286 P C -0.360 176.768 177.300 -0.286 0.000 1.147 286 P CA 1.259 64.328 63.100 -0.052 0.000 0.790 286 P CB 0.190 31.653 31.700 -0.395 0.000 0.780 287 F N -1.555 118.403 119.950 0.013 0.000 2.578 287 F HA 0.523 5.050 4.527 -0.000 0.000 0.311 287 F C 0.491 176.413 175.800 0.203 0.000 1.094 287 F CA -1.056 56.958 58.000 0.024 0.000 0.923 287 F CB 1.855 40.737 39.000 -0.197 0.000 1.230 287 F HN -0.496 nan 8.300 nan 0.000 0.450 288 R N 1.613 122.307 120.500 0.323 0.000 2.562 288 R HA 0.855 5.194 4.340 -0.001 0.000 0.298 288 R C -2.132 174.304 176.300 0.227 0.000 0.961 288 R CA -0.531 55.708 56.100 0.233 0.000 0.881 288 R CB 1.750 32.130 30.300 0.134 0.000 1.159 288 R HN 0.487 nan 8.270 nan 0.000 0.450 289 V N 6.441 126.472 119.914 0.195 0.000 2.487 289 V HA 0.495 4.615 4.120 -0.001 0.000 0.298 289 V C -0.576 175.594 176.094 0.127 0.000 1.028 289 V CA -0.639 61.764 62.300 0.173 0.000 0.860 289 V CB 1.679 33.612 31.823 0.183 0.000 0.991 289 V HN 0.678 nan 8.190 nan 0.000 0.427 290 I N 8.079 128.722 120.570 0.121 0.000 2.420 290 I HA 0.443 4.613 4.170 -0.001 0.000 0.282 290 I C -2.480 173.689 176.117 0.087 0.000 1.019 290 I CA -1.643 59.711 61.300 0.091 0.000 1.130 290 I CB 2.218 40.264 38.000 0.078 0.000 1.262 290 I HN 0.448 nan 8.210 nan 0.000 0.454 291 P HA 0.509 nan 4.420 nan 0.000 0.290 291 P C -1.185 176.146 177.300 0.051 0.000 1.275 291 P CA -0.710 62.431 63.100 0.068 0.000 0.841 291 P CB 2.137 33.874 31.700 0.063 0.000 1.042 292 L N 3.146 124.398 121.223 0.047 0.000 2.464 292 L HA 0.544 4.884 4.340 -0.001 0.000 0.266 292 L C -1.258 175.635 176.870 0.038 0.000 0.965 292 L CA -0.674 54.188 54.840 0.037 0.000 0.833 292 L CB 2.334 44.411 42.059 0.029 0.000 1.296 292 L HN 0.098 nan 8.230 nan 0.000 0.405 293 V N 4.685 124.623 119.914 0.041 0.000 2.686 293 V HA 0.619 4.739 4.120 -0.001 0.000 0.306 293 V C -0.625 175.494 176.094 0.041 0.000 1.065 293 V CA -0.679 61.651 62.300 0.050 0.000 0.894 293 V CB 2.260 34.129 31.823 0.077 0.000 1.004 293 V HN 0.688 nan 8.190 nan 0.000 0.424 294 R N 2.713 123.233 120.500 0.033 0.000 2.451 294 R HA 0.445 4.785 4.340 -0.001 0.000 0.307 294 R C -0.611 175.702 176.300 0.021 0.000 0.965 294 R CA -0.538 55.576 56.100 0.024 0.000 0.865 294 R CB 1.603 31.910 30.300 0.011 0.000 1.174 294 R HN 0.785 nan 8.270 nan 0.000 0.455 295 E N 2.611 122.827 120.200 0.026 0.000 2.259 295 E HA 0.168 4.517 4.350 -0.001 0.000 0.281 295 E C -0.788 175.817 176.600 0.009 0.000 1.037 295 E CA -0.247 56.166 56.400 0.023 0.000 0.854 295 E CB 1.821 31.541 29.700 0.034 0.000 1.051 295 E HN 0.185 nan 8.360 nan 0.000 0.409 296 V N 3.989 123.903 119.914 -0.001 0.000 2.325 296 V HA 0.314 4.434 4.120 -0.001 0.000 0.280 296 V C 0.910 176.998 176.094 -0.010 0.000 1.016 296 V CA 0.117 62.413 62.300 -0.007 0.000 0.818 296 V CB 0.547 32.361 31.823 -0.015 0.000 1.019 296 V HN 1.050 nan 8.190 nan 0.000 0.434 297 G N 5.328 114.125 108.800 -0.005 0.000 2.685 297 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.329 297 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.329 297 G C 0.733 175.629 174.900 -0.007 0.000 1.271 297 G CA 1.010 46.106 45.100 -0.006 0.000 1.003 297 G HN 0.755 nan 8.290 nan 0.000 0.549 298 R N -0.611 119.882 120.500 -0.013 0.000 2.509 298 R HA 0.453 4.792 4.340 -0.001 0.000 0.297 298 R C 2.118 178.401 176.300 -0.029 0.000 0.951 298 R CA 1.247 57.337 56.100 -0.017 0.000 1.103 298 R CB 0.201 30.493 30.300 -0.014 0.000 1.283 298 R HN 0.672 nan 8.270 nan 0.000 0.534 299 T N 0.021 114.556 114.554 -0.031 0.000 3.034 299 T HA 0.313 4.662 4.350 -0.001 0.000 0.248 299 T C 0.442 175.110 174.700 -0.053 0.000 1.040 299 T CA 0.494 62.570 62.100 -0.041 0.000 1.107 299 T CB 0.322 69.169 68.868 -0.035 0.000 0.932 299 T HN 0.182 nan 8.240 nan 0.000 0.474 300 K N 0.413 120.785 120.400 -0.047 0.000 2.482 300 K HA 0.680 5.000 4.320 -0.001 0.000 0.257 300 K C -1.572 175.000 176.600 -0.046 0.000 0.969 300 K CA -0.666 55.588 56.287 -0.056 0.000 0.842 300 K CB 2.561 35.033 32.500 -0.047 0.000 1.359 300 K HN -0.017 nan 8.250 nan 0.000 0.441 301 L N 1.560 122.750 121.223 -0.055 0.000 2.342 301 L HA 0.445 4.785 4.340 -0.001 0.000 0.271 301 L C -0.596 176.255 176.870 -0.032 0.000 1.008 301 L CA -0.841 53.981 54.840 -0.030 0.000 0.818 301 L CB 1.902 43.941 42.059 -0.034 0.000 1.296 301 L HN 0.491 nan 8.230 nan 0.000 0.427 302 E N 2.479 122.671 120.200 -0.013 0.000 2.199 302 E HA 0.547 4.896 4.350 -0.001 0.000 0.265 302 E C -1.341 175.256 176.600 -0.004 0.000 0.882 302 E CA -0.462 55.926 56.400 -0.019 0.000 0.759 302 E CB 2.951 32.641 29.700 -0.015 0.000 1.148 302 E HN 0.145 nan 8.360 nan 0.000 0.412 303 V N 2.787 122.692 119.914 -0.015 0.000 2.760 303 V HA 0.413 4.533 4.120 -0.001 0.000 0.309 303 V C -0.352 175.732 176.094 -0.018 0.000 1.077 303 V CA -0.843 61.458 62.300 0.001 0.000 0.910 303 V CB 2.454 34.285 31.823 0.014 0.000 1.008 303 V HN 0.491 nan 8.190 nan 0.000 0.424 304 K N 3.190 123.589 120.400 -0.003 0.000 2.378 304 K HA 0.856 5.176 4.320 -0.001 0.000 0.252 304 K C -2.027 174.583 176.600 0.016 0.000 0.931 304 K CA -0.487 55.791 56.287 -0.015 0.000 0.794 304 K CB 2.344 34.838 32.500 -0.009 0.000 1.181 304 K HN 0.454 nan 8.250 nan 0.000 0.425 305 V N 4.088 124.012 119.914 0.016 0.000 2.577 305 V HA 0.416 4.535 4.120 -0.001 0.000 0.303 305 V C -0.983 175.196 176.094 0.141 0.000 1.042 305 V CA -0.873 61.481 62.300 0.090 0.000 0.872 305 V CB 1.945 33.848 31.823 0.133 0.000 0.998 305 V HN 0.578 nan 8.190 nan 0.000 0.423 306 V N 6.177 126.185 119.914 0.157 0.000 2.495 306 V HA 0.596 4.716 4.120 -0.001 0.000 0.298 306 V C -0.273 175.945 176.094 0.207 0.000 1.031 306 V CA -0.526 61.885 62.300 0.184 0.000 0.871 306 V CB 1.863 33.759 31.823 0.121 0.000 0.988 306 V HN 0.801 nan 8.190 nan 0.000 0.432 307 I N 1.982 122.695 120.570 0.239 0.000 2.562 307 I HA 0.735 4.905 4.170 -0.001 0.000 0.301 307 I C -0.540 175.689 176.117 0.186 0.000 1.003 307 I CA -0.688 60.733 61.300 0.202 0.000 1.127 307 I CB 1.814 39.886 38.000 0.120 0.000 1.304 307 I HN 0.399 nan 8.210 nan 0.000 0.446 308 K N 3.401 123.918 120.400 0.194 0.000 2.443 308 K HA 0.455 4.774 4.320 -0.001 0.000 0.252 308 K C -0.941 175.678 176.600 0.032 0.000 0.933 308 K CA -0.676 55.669 56.287 0.096 0.000 0.792 308 K CB 2.355 34.889 32.500 0.055 0.000 1.185 308 K HN 0.862 nan 8.250 nan 0.000 0.425 309 S N 1.494 117.096 115.700 -0.163 0.000 2.475 309 S HA 0.212 4.682 4.470 -0.001 0.000 0.281 309 S C -0.159 174.106 174.600 -0.559 0.000 1.198 309 S CA -0.798 57.073 58.200 -0.549 0.000 1.063 309 S CB 0.874 63.624 63.200 -0.750 0.000 0.972 309 S HN 0.581 nan 8.310 nan 0.000 0.486 310 N N 2.985 121.462 118.700 -0.372 0.000 3.091 310 N HA 0.481 5.221 4.740 -0.001 0.000 0.255 310 N C -1.160 174.331 175.510 -0.031 0.000 1.204 310 N CA -0.882 52.057 53.050 -0.185 0.000 0.990 310 N CB -0.692 37.767 38.487 -0.047 0.000 1.260 310 N HN 0.698 nan 8.380 nan 0.000 0.502 311 F N -1.569 118.255 119.950 -0.209 0.000 2.842 311 F HA 0.436 4.963 4.527 -0.001 0.000 0.319 311 F C -0.505 175.177 175.800 -0.197 0.000 1.159 311 F CA -1.401 56.444 58.000 -0.257 0.000 0.902 311 F CB 0.604 39.426 39.000 -0.295 0.000 1.311 311 F HN -0.237 nan 8.300 nan 0.000 0.453 312 K N 1.865 122.273 120.400 0.013 0.000 2.511 312 K HA 0.010 4.329 4.320 -0.001 0.000 0.277 312 K C -1.941 174.663 176.600 0.006 0.000 1.025 312 K CA -0.455 55.823 56.287 -0.015 0.000 1.112 312 K CB 0.280 32.775 32.500 -0.008 0.000 0.859 312 K HN 0.355 nan 8.250 nan 0.000 0.485 313 P HA -0.146 nan 4.420 nan 0.000 0.228 313 P C 0.724 178.029 177.300 0.008 0.000 1.151 313 P CA 1.032 64.091 63.100 -0.068 0.000 0.770 313 P CB 0.181 31.839 31.700 -0.069 0.000 0.786 314 S N -1.923 113.798 115.700 0.034 0.000 2.527 314 S HA 0.058 4.528 4.470 -0.001 0.000 0.222 314 S C 0.776 175.433 174.600 0.095 0.000 0.985 314 S CA 0.129 58.359 58.200 0.051 0.000 0.921 314 S CB -0.729 62.493 63.200 0.038 0.000 0.772 314 S HN 0.058 nan 8.310 nan 0.000 0.529 315 L N 1.814 123.132 121.223 0.159 0.000 2.334 315 L HA 0.518 4.858 4.340 -0.001 0.000 0.277 315 L C -0.332 176.726 176.870 0.313 0.000 1.075 315 L CA -0.613 54.368 54.840 0.234 0.000 0.804 315 L CB 1.326 43.575 42.059 0.317 0.000 1.174 315 L HN 0.169 nan 8.230 nan 0.000 0.438 316 L N 2.434 123.792 121.223 0.225 0.000 2.329 316 L HA 0.652 4.991 4.340 -0.001 0.000 0.279 316 L C 0.070 177.049 176.870 0.183 0.000 1.014 316 L CA -0.491 54.478 54.840 0.216 0.000 0.814 316 L CB 1.935 44.069 42.059 0.126 0.000 1.257 316 L HN 0.691 nan 8.230 nan 0.000 0.424 317 A N 3.416 126.387 122.820 0.251 0.000 2.295 317 A HA 0.669 4.989 4.320 -0.001 0.000 0.318 317 A C -0.679 176.991 177.584 0.144 0.000 1.134 317 A CA -0.407 51.736 52.037 0.177 0.000 0.827 317 A CB 1.419 20.624 19.000 0.341 0.000 1.136 317 A HN 0.750 nan 8.150 nan 0.000 0.493 318 Q N 0.505 120.362 119.800 0.094 0.000 2.451 318 Q HA 0.612 4.951 4.340 -0.001 0.000 0.281 318 Q C -1.031 174.988 176.000 0.031 0.000 1.099 318 Q CA -0.844 54.990 55.803 0.052 0.000 0.806 318 Q CB 1.107 29.864 28.738 0.031 0.000 1.419 318 Q HN 0.620 nan 8.270 nan 0.000 0.427 319 K N 1.347 121.744 120.400 -0.005 0.000 3.239 319 K HA -0.144 4.176 4.320 -0.001 0.000 0.270 319 K C -0.996 175.565 176.600 -0.066 0.000 1.049 319 K CA 0.493 56.757 56.287 -0.038 0.000 0.769 319 K CB -1.635 30.839 32.500 -0.044 0.000 1.305 319 K HN 0.577 nan 8.250 nan 0.000 0.469 320 I N 0.929 121.438 120.570 -0.101 0.000 2.365 320 I HA 0.182 4.351 4.170 -0.001 0.000 0.291 320 I C 0.439 176.417 176.117 -0.233 0.000 1.004 320 I CA -0.097 61.086 61.300 -0.195 0.000 1.311 320 I CB 1.247 39.069 38.000 -0.297 0.000 1.401 320 I HN 0.159 nan 8.210 nan 0.000 0.491 321 E N 5.332 125.399 120.200 -0.221 0.000 2.272 321 E HA 0.616 4.965 4.350 -0.001 0.000 0.269 321 E C -1.752 174.759 176.600 -0.148 0.000 0.877 321 E CA -0.633 55.664 56.400 -0.171 0.000 0.755 321 E CB 2.486 32.126 29.700 -0.101 0.000 1.192 321 E HN 0.323 nan 8.360 nan 0.000 0.422 322 V N 3.634 123.502 119.914 -0.078 0.000 2.680 322 V HA 0.547 4.666 4.120 -0.001 0.000 0.309 322 V C -0.444 175.725 176.094 0.125 0.000 1.052 322 V CA -0.795 61.523 62.300 0.030 0.000 0.908 322 V CB 1.904 33.802 31.823 0.126 0.000 1.001 322 V HN 0.630 nan 8.190 nan 0.000 0.431 323 R N 3.942 124.511 120.500 0.115 0.000 2.435 323 R HA 0.681 5.021 4.340 -0.001 0.000 0.308 323 R C -1.725 174.656 176.300 0.135 0.000 0.975 323 R CA -0.399 55.771 56.100 0.117 0.000 0.867 323 R CB 1.072 31.415 30.300 0.073 0.000 1.171 323 R HN 0.732 nan 8.270 nan 0.000 0.470 324 I N 6.873 127.538 120.570 0.158 0.000 2.355 324 I HA 0.397 4.566 4.170 -0.001 0.000 0.288 324 I C -2.085 174.147 176.117 0.192 0.000 0.999 324 I CA -2.558 58.841 61.300 0.166 0.000 1.163 324 I CB 2.029 40.124 38.000 0.159 0.000 1.316 324 I HN 0.455 nan 8.210 nan 0.000 0.454 325 P HA 0.198 nan 4.420 nan 0.000 0.275 325 P C -0.590 176.954 177.300 0.407 0.000 1.227 325 P CA -0.239 63.038 63.100 0.295 0.000 0.781 325 P CB 0.781 32.660 31.700 0.298 0.000 0.906 326 T N 0.001 114.740 114.554 0.308 0.000 2.932 326 T HA 0.651 5.000 4.350 -0.001 0.000 0.289 326 T C -2.791 171.785 174.700 -0.206 0.000 1.039 326 T CA -2.812 59.310 62.100 0.037 0.000 1.024 326 T CB 1.067 69.969 68.868 0.057 0.000 1.090 326 T HN 0.060 nan 8.240 nan 0.000 0.496 327 P HA 0.251 nan 4.420 nan 0.000 0.272 327 P C 0.477 177.535 177.300 -0.403 0.000 1.240 327 P CA -0.648 61.766 63.100 -1.143 0.000 0.791 327 P CB 0.325 31.242 31.700 -1.305 0.000 0.978 328 L N 0.299 121.376 121.223 -0.244 0.000 2.376 328 L HA -0.024 4.316 4.340 -0.001 0.000 0.219 328 L C 1.397 178.216 176.870 -0.085 0.000 1.133 328 L CA 1.319 56.111 54.840 -0.081 0.000 0.816 328 L CB -1.506 40.548 42.059 -0.008 0.000 0.933 328 L HN 0.413 nan 8.230 nan 0.000 0.449 329 N N -1.134 117.480 118.700 -0.144 0.000 2.451 329 N HA 0.024 4.763 4.740 -0.001 0.000 0.264 329 N C -0.311 175.130 175.510 -0.114 0.000 1.167 329 N CA -0.079 52.908 53.050 -0.106 0.000 0.898 329 N CB -0.317 38.109 38.487 -0.101 0.000 1.176 329 N HN 0.037 nan 8.380 nan 0.000 0.507 330 T N 0.707 115.199 114.554 -0.104 0.000 2.749 330 T HA 0.110 4.460 4.350 -0.001 0.000 0.295 330 T C 1.344 176.018 174.700 -0.042 0.000 0.936 330 T CA -0.406 61.631 62.100 -0.105 0.000 1.060 330 T CB 1.304 70.121 68.868 -0.085 0.000 0.904 330 T HN 0.410 nan 8.240 nan 0.000 0.500 331 S N 2.413 118.076 115.700 -0.062 0.000 2.501 331 S HA 0.407 4.877 4.470 -0.001 0.000 0.220 331 S C 0.943 175.532 174.600 -0.019 0.000 0.997 331 S CA 0.186 58.370 58.200 -0.026 0.000 0.919 331 S CB 0.221 63.400 63.200 -0.035 0.000 0.778 331 S HN 0.938 nan 8.310 nan 0.000 0.523 332 G N -0.497 108.247 108.800 -0.094 0.000 2.466 332 G HA2 0.508 4.468 3.960 -0.001 0.000 0.291 332 G HA3 0.508 4.468 3.960 -0.001 0.000 0.291 332 G C -2.099 172.613 174.900 -0.313 0.000 1.460 332 G CA -0.390 44.633 45.100 -0.129 0.000 0.791 332 G HN 0.465 nan 8.290 nan 0.000 0.505 333 V N 0.907 120.612 119.914 -0.348 0.000 2.733 333 V HA 0.582 4.702 4.120 -0.001 0.000 0.306 333 V C -1.168 174.811 176.094 -0.192 0.000 1.084 333 V CA -0.919 61.149 62.300 -0.387 0.000 0.905 333 V CB 1.892 33.258 31.823 -0.761 0.000 1.010 333 V HN 0.729 nan 8.190 nan 0.000 0.424 334 Q N 3.237 122.947 119.800 -0.150 0.000 2.337 334 Q HA 0.796 5.136 4.340 -0.001 0.000 0.266 334 Q C -0.667 175.271 176.000 -0.103 0.000 1.023 334 Q CA -0.572 55.172 55.803 -0.098 0.000 0.829 334 Q CB 2.816 31.506 28.738 -0.079 0.000 1.306 334 Q HN 0.836 nan 8.270 nan 0.000 0.449 335 V N -0.665 119.195 119.914 -0.089 0.000 3.049 335 V HA 0.740 4.860 4.120 -0.001 0.000 0.309 335 V C -0.813 175.214 176.094 -0.113 0.000 1.148 335 V CA -0.844 61.388 62.300 -0.114 0.000 0.990 335 V CB 2.414 34.163 31.823 -0.123 0.000 1.039 335 V HN 0.739 nan 8.190 nan 0.000 0.430 336 I N 3.148 123.632 120.570 -0.144 0.000 2.647 336 I HA 0.785 4.955 4.170 -0.001 0.000 0.295 336 I C -0.916 175.081 176.117 -0.201 0.000 1.078 336 I CA -0.475 60.747 61.300 -0.130 0.000 1.048 336 I CB 2.155 40.098 38.000 -0.095 0.000 1.239 336 I HN 1.188 nan 8.210 nan 0.000 0.421 337 C N 5.139 124.337 119.300 -0.169 0.000 2.817 337 C HA 0.407 4.867 4.460 -0.001 0.000 0.385 337 C C 0.750 175.724 174.990 -0.028 0.000 1.050 337 C CA -0.875 58.023 59.018 -0.200 0.000 1.245 337 C CB 1.218 28.687 27.740 -0.453 0.000 1.706 337 C HN 0.801 nan 8.230 nan 0.000 0.488 338 M N 1.387 120.997 119.600 0.015 0.000 2.476 338 M HA 0.074 4.554 4.480 -0.001 0.000 0.262 338 M C 0.756 177.128 176.300 0.120 0.000 1.079 338 M CA 1.226 56.561 55.300 0.059 0.000 1.104 338 M CB -0.681 31.949 32.600 0.050 0.000 1.409 338 M HN 0.741 nan 8.290 nan 0.000 0.467 339 K N 0.236 120.765 120.400 0.215 0.000 2.259 339 K HA 0.556 4.875 4.320 -0.001 0.000 0.252 339 K C 0.430 177.260 176.600 0.382 0.000 0.936 339 K CA -0.072 56.362 56.287 0.244 0.000 0.810 339 K CB 2.127 34.764 32.500 0.228 0.000 1.143 339 K HN 0.226 nan 8.250 nan 0.000 0.427 340 G N 0.818 109.764 108.800 0.243 0.000 2.642 340 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.231 340 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.231 340 G C -1.158 173.894 174.900 0.253 0.000 1.338 340 G CA -0.733 44.512 45.100 0.242 0.000 0.883 340 G HN 0.427 nan 8.290 nan 0.000 0.570 341 K N -0.922 119.644 120.400 0.278 0.000 2.498 341 K HA 0.905 5.224 4.320 -0.001 0.000 0.254 341 K C -0.087 176.679 176.600 0.277 0.000 0.933 341 K CA 0.044 56.455 56.287 0.208 0.000 0.806 341 K CB 1.794 34.367 32.500 0.122 0.000 1.301 341 K HN 2.222 nan 8.250 nan 0.000 0.432 342 A N 2.159 125.086 122.820 0.178 0.000 2.381 342 A HA 0.717 5.036 4.320 -0.001 0.000 0.299 342 A C -1.091 176.556 177.584 0.105 0.000 1.049 342 A CA -0.815 51.322 52.037 0.167 0.000 0.715 342 A CB 0.886 19.951 19.000 0.107 0.000 1.222 342 A HN 0.646 nan 8.150 nan 0.000 0.428 343 K N 1.077 121.544 120.400 0.112 0.000 2.164 343 K HA 0.433 4.753 4.320 -0.001 0.000 0.258 343 K C -1.274 175.416 176.600 0.150 0.000 0.951 343 K CA -0.600 55.748 56.287 0.101 0.000 0.844 343 K CB 1.936 34.475 32.500 0.064 0.000 1.099 343 K HN 0.650 nan 8.250 nan 0.000 0.435 344 Y N 2.409 122.717 120.300 0.013 0.000 2.336 344 Y HA 0.178 4.728 4.550 -0.001 0.000 0.335 344 Y C -0.731 175.175 175.900 0.011 0.000 1.046 344 Y CA -0.441 57.665 58.100 0.010 0.000 1.198 344 Y CB 0.771 39.228 38.460 -0.005 0.000 1.182 344 Y HN 0.346 nan 8.280 nan 0.000 0.502 345 K N 6.139 126.279 120.400 -0.433 0.000 2.464 345 K HA 0.514 4.834 4.320 -0.001 0.000 0.252 345 K C 0.302 176.525 176.600 -0.629 0.000 1.000 345 K CA -0.147 55.892 56.287 -0.414 0.000 0.951 345 K CB 1.462 33.867 32.500 -0.158 0.000 1.183 345 K HN 0.854 nan 8.250 nan 0.000 0.445 346 A N 2.194 124.604 122.820 -0.683 0.000 1.873 346 A HA -0.145 4.175 4.320 -0.001 0.000 0.215 346 A C 1.942 179.394 177.584 -0.219 0.000 1.186 346 A CA 1.691 53.426 52.037 -0.502 0.000 0.616 346 A CB -0.272 18.541 19.000 -0.311 0.000 0.823 346 A HN 0.654 nan 8.150 nan 0.000 0.442 347 S N 0.445 116.050 115.700 -0.158 0.000 2.369 347 S HA -0.250 4.220 4.470 -0.001 0.000 0.225 347 S C 1.611 176.169 174.600 -0.070 0.000 1.043 347 S CA 1.869 60.017 58.200 -0.087 0.000 1.074 347 S CB -0.576 62.581 63.200 -0.072 0.000 0.962 347 S HN 0.720 nan 8.310 nan 0.000 0.433 348 E N 1.288 121.440 120.200 -0.080 0.000 2.516 348 E HA 0.049 4.398 4.350 -0.001 0.000 0.199 348 E C -0.255 176.336 176.600 -0.016 0.000 1.069 348 E CA -0.163 56.213 56.400 -0.040 0.000 0.876 348 E CB -0.301 29.379 29.700 -0.033 0.000 0.843 348 E HN 0.287 nan 8.360 nan 0.000 0.530 349 N N 0.156 118.828 118.700 -0.046 0.000 2.716 349 N HA -0.220 4.520 4.740 -0.001 0.000 0.250 349 N C -1.107 174.472 175.510 0.115 0.000 1.033 349 N CA 1.150 54.219 53.050 0.031 0.000 0.727 349 N CB -0.958 37.577 38.487 0.079 0.000 0.950 349 N HN 0.256 nan 8.380 nan 0.000 0.541 350 A N -0.332 122.537 122.820 0.081 0.000 2.594 350 A HA 0.740 5.060 4.320 -0.001 0.000 0.295 350 A C -0.227 177.489 177.584 0.219 0.000 1.071 350 A CA -0.651 51.488 52.037 0.170 0.000 0.685 350 A CB 1.372 20.443 19.000 0.118 0.000 1.285 350 A HN 0.138 nan 8.150 nan 0.000 0.405 351 I N 1.324 122.050 120.570 0.260 0.000 2.342 351 I HA 0.396 4.565 4.170 -0.001 0.000 0.291 351 I C -0.683 175.543 176.117 0.183 0.000 1.010 351 I CA -0.475 60.971 61.300 0.244 0.000 1.308 351 I CB 1.548 39.655 38.000 0.177 0.000 1.400 351 I HN 0.299 nan 8.210 nan 0.000 0.488 352 V N 6.289 126.303 119.914 0.168 0.000 2.409 352 V HA 0.279 4.398 4.120 -0.001 0.000 0.291 352 V C -0.898 175.336 176.094 0.233 0.000 1.020 352 V CA -0.586 61.812 62.300 0.164 0.000 0.848 352 V CB 1.518 33.401 31.823 0.100 0.000 0.990 352 V HN 0.628 nan 8.190 nan 0.000 0.430 353 W N 6.067 127.381 121.300 0.024 0.000 2.478 353 W HA 0.649 5.309 4.660 -0.000 0.000 0.318 353 W C -0.557 175.963 176.519 0.001 0.000 1.062 353 W CA -1.588 55.767 57.345 0.016 0.000 1.210 353 W CB 1.323 30.794 29.460 0.018 0.000 1.325 353 W HN 0.419 nan 8.180 nan 0.000 0.496 354 K N 7.048 127.498 120.400 0.083 0.000 2.426 354 K HA 0.570 4.890 4.320 -0.001 0.000 0.254 354 K C -1.314 175.205 176.600 -0.135 0.000 0.936 354 K CA -0.926 55.314 56.287 -0.079 0.000 0.801 354 K CB 2.364 34.865 32.500 0.001 0.000 1.139 354 K HN 0.374 nan 8.250 nan 0.000 0.424 355 I N 2.927 123.364 120.570 -0.222 0.000 2.466 355 I HA 0.173 4.343 4.170 -0.001 0.000 0.289 355 I C 0.975 177.038 176.117 -0.090 0.000 1.026 355 I CA -0.467 60.736 61.300 -0.163 0.000 1.078 355 I CB 1.890 39.722 38.000 -0.281 0.000 1.249 355 I HN 0.485 nan 8.210 nan 0.000 0.429 356 K N 5.203 125.582 120.400 -0.034 0.000 2.025 356 K HA 0.068 4.387 4.320 -0.001 0.000 0.207 356 K C 0.083 176.685 176.600 0.003 0.000 1.049 356 K CA 1.076 57.356 56.287 -0.013 0.000 0.933 356 K CB 0.105 32.607 32.500 0.004 0.000 0.714 356 K HN 0.516 nan 8.250 nan 0.000 0.438 357 R N -0.079 120.431 120.500 0.017 0.000 2.668 357 R HA 0.490 4.830 4.340 -0.001 0.000 0.272 357 R C -0.929 175.410 176.300 0.065 0.000 1.019 357 R CA -0.597 55.533 56.100 0.050 0.000 0.894 357 R CB 1.881 32.212 30.300 0.051 0.000 1.228 357 R HN 0.031 nan 8.270 nan 0.000 0.460 358 M N 1.079 120.749 119.600 0.117 0.000 2.365 358 M HA 0.578 5.058 4.480 -0.001 0.000 0.287 358 M C -1.743 174.651 176.300 0.157 0.000 1.154 358 M CA -0.431 54.943 55.300 0.123 0.000 0.941 358 M CB 2.570 35.253 32.600 0.140 0.000 1.704 358 M HN 0.872 nan 8.290 nan 0.000 0.479 359 A N 2.545 125.400 122.820 0.059 0.000 2.279 359 A HA 0.786 5.105 4.320 -0.001 0.000 0.303 359 A C 0.432 177.844 177.584 -0.286 0.000 1.108 359 A CA -0.070 51.970 52.037 0.004 0.000 0.830 359 A CB 0.493 19.488 19.000 -0.010 0.000 1.106 359 A HN 1.078 nan 8.150 nan 0.000 0.493 360 G N 0.293 108.818 108.800 -0.459 0.000 2.562 360 G HA2 0.423 4.382 3.960 -0.001 0.000 0.233 360 G HA3 0.423 4.382 3.960 -0.001 0.000 0.233 360 G C 0.447 175.013 174.900 -0.557 0.000 1.266 360 G CA 0.091 44.561 45.100 -1.049 0.000 0.852 360 G HN 1.067 nan 8.290 nan 0.000 0.581 361 M N -0.160 119.101 119.600 -0.566 0.000 2.253 361 M HA -0.127 4.352 4.480 -0.001 0.000 0.195 361 M C 0.163 176.339 176.300 -0.207 0.000 0.512 361 M CA 1.100 56.219 55.300 -0.302 0.000 0.442 361 M CB -2.119 30.358 32.600 -0.205 0.000 1.189 361 M HN 0.617 nan 8.290 nan 0.000 0.923 362 K N -0.062 120.215 120.400 -0.205 0.000 2.372 362 K HA 0.790 5.110 4.320 -0.001 0.000 0.251 362 K C -0.160 176.413 176.600 -0.046 0.000 1.055 362 K CA -0.760 55.468 56.287 -0.099 0.000 0.879 362 K CB 2.095 34.547 32.500 -0.080 0.000 1.384 362 K HN 0.287 nan 8.250 nan 0.000 0.465 363 E N 0.148 120.353 120.200 0.008 0.000 2.340 363 E HA 0.459 4.809 4.350 -0.001 0.000 0.273 363 E C -1.362 175.297 176.600 0.099 0.000 0.891 363 E CA -0.584 55.849 56.400 0.055 0.000 0.757 363 E CB 2.448 32.178 29.700 0.050 0.000 1.231 363 E HN 0.322 nan 8.360 nan 0.000 0.439 364 S N 1.075 116.871 115.700 0.159 0.000 2.564 364 S HA 0.427 4.897 4.470 -0.001 0.000 0.274 364 S C -1.572 173.239 174.600 0.351 0.000 1.124 364 S CA -0.867 57.481 58.200 0.248 0.000 0.869 364 S CB 1.883 65.244 63.200 0.269 0.000 1.105 364 S HN 0.541 nan 8.310 nan 0.000 0.472 365 Q N 1.098 121.099 119.800 0.335 0.000 2.511 365 Q HA 0.797 5.136 4.340 -0.001 0.000 0.289 365 Q C -1.758 174.135 176.000 -0.178 0.000 1.021 365 Q CA -0.867 55.045 55.803 0.183 0.000 0.785 365 Q CB 1.949 30.735 28.738 0.080 0.000 1.472 365 Q HN 0.665 nan 8.270 nan 0.000 0.411 366 I N 0.738 121.042 120.570 -0.443 0.000 2.686 366 I HA 0.550 4.720 4.170 -0.001 0.000 0.295 366 I C -1.557 174.352 176.117 -0.347 0.000 1.114 366 I CA -0.460 60.416 61.300 -0.707 0.000 1.038 366 I CB 2.590 39.741 38.000 -1.415 0.000 1.238 366 I HN 0.781 nan 8.210 nan 0.000 0.420 367 S N 5.046 120.581 115.700 -0.276 0.000 2.526 367 S HA 0.931 5.401 4.470 -0.001 0.000 0.293 367 S C -0.939 173.568 174.600 -0.155 0.000 1.092 367 S CA -0.575 57.527 58.200 -0.164 0.000 0.980 367 S CB 1.852 64.983 63.200 -0.115 0.000 1.048 367 S HN 0.775 nan 8.310 nan 0.000 0.483 368 A N 1.880 124.632 122.820 -0.114 0.000 2.475 368 A HA 0.788 5.108 4.320 -0.001 0.000 0.301 368 A C -1.059 176.469 177.584 -0.094 0.000 1.059 368 A CA -0.691 51.280 52.037 -0.111 0.000 0.710 368 A CB 1.489 20.425 19.000 -0.107 0.000 1.288 368 A HN 0.759 nan 8.150 nan 0.000 0.408 369 E N 1.892 122.029 120.200 -0.105 0.000 2.199 369 E HA 0.628 4.978 4.350 -0.001 0.000 0.265 369 E C -1.684 174.836 176.600 -0.133 0.000 0.882 369 E CA -0.470 55.871 56.400 -0.098 0.000 0.759 369 E CB 1.168 30.820 29.700 -0.081 0.000 1.148 369 E HN 0.572 nan 8.360 nan 0.000 0.412 370 I N 3.829 124.319 120.570 -0.134 0.000 2.389 370 I HA 0.249 4.419 4.170 -0.001 0.000 0.288 370 I C -0.330 175.697 176.117 -0.151 0.000 0.999 370 I CA -0.631 60.560 61.300 -0.182 0.000 1.129 370 I CB 1.750 39.638 38.000 -0.187 0.000 1.288 370 I HN 0.481 nan 8.210 nan 0.000 0.444 371 E N 6.988 127.093 120.200 -0.159 0.000 2.174 371 E HA 0.523 4.873 4.350 -0.001 0.000 0.282 371 E C -1.126 175.402 176.600 -0.119 0.000 0.992 371 E CA -0.607 55.722 56.400 -0.118 0.000 0.803 371 E CB 1.894 31.536 29.700 -0.097 0.000 1.090 371 E HN 0.426 nan 8.360 nan 0.000 0.396 372 L N 4.129 125.291 121.223 -0.101 0.000 2.307 372 L HA 0.407 4.747 4.340 -0.001 0.000 0.284 372 L C 0.052 176.879 176.870 -0.072 0.000 1.023 372 L CA -0.782 53.998 54.840 -0.101 0.000 0.810 372 L CB 0.743 42.739 42.059 -0.104 0.000 1.231 372 L HN 0.358 nan 8.230 nan 0.000 0.423 373 L N 2.877 124.061 121.223 -0.065 0.000 2.474 373 L HA 0.219 4.558 4.340 -0.001 0.000 0.259 373 L C -1.951 174.892 176.870 -0.044 0.000 1.232 373 L CA -1.524 53.288 54.840 -0.046 0.000 0.821 373 L CB -0.154 41.882 42.059 -0.038 0.000 1.108 373 L HN 0.354 nan 8.230 nan 0.000 0.495 374 P HA 0.186 nan 4.420 nan 0.000 0.272 374 P C -0.645 176.640 177.300 -0.025 0.000 1.230 374 P CA -0.178 62.906 63.100 -0.026 0.000 0.788 374 P CB 1.037 32.726 31.700 -0.018 0.000 0.949 375 T N -0.379 114.163 114.554 -0.019 0.000 2.739 375 T HA 0.251 4.601 4.350 -0.001 0.000 0.303 375 T C -1.062 173.636 174.700 -0.003 0.000 1.389 375 T CA -0.830 61.262 62.100 -0.014 0.000 1.001 375 T CB 0.484 69.338 68.868 -0.023 0.000 1.436 375 T HN 0.354 nan 8.240 nan 0.000 0.500 376 N N 1.260 119.962 118.700 0.003 0.000 2.410 376 N HA 0.068 4.808 4.740 -0.001 0.000 0.281 376 N C 0.762 176.281 175.510 0.015 0.000 1.241 376 N CA 0.055 53.111 53.050 0.009 0.000 0.998 376 N CB 0.322 38.816 38.487 0.013 0.000 1.376 376 N HN 0.531 nan 8.380 nan 0.000 0.490 377 D N 2.414 122.821 120.400 0.012 0.000 2.347 377 D HA -0.368 4.272 4.640 -0.001 0.000 0.189 377 D C 1.221 177.535 176.300 0.023 0.000 1.020 377 D CA 1.804 55.813 54.000 0.015 0.000 0.875 377 D CB 0.030 40.837 40.800 0.011 0.000 0.928 377 D HN 0.517 nan 8.370 nan 0.000 0.454 378 K N 0.553 120.965 120.400 0.021 0.000 2.001 378 K HA -0.097 4.223 4.320 -0.001 0.000 0.214 378 K C 0.456 177.075 176.600 0.032 0.000 1.050 378 K CA 1.125 57.426 56.287 0.023 0.000 0.934 378 K CB -0.183 32.328 32.500 0.019 0.000 0.718 378 K HN 0.187 nan 8.250 nan 0.000 0.443 379 K N 2.620 123.042 120.400 0.037 0.000 2.336 379 K HA 0.077 4.396 4.320 -0.001 0.000 0.290 379 K C -0.260 176.383 176.600 0.073 0.000 1.067 379 K CA 0.100 56.416 56.287 0.050 0.000 0.962 379 K CB 0.697 33.227 32.500 0.050 0.000 1.008 379 K HN 0.060 nan 8.250 nan 0.000 0.467 380 K N 1.436 121.884 120.400 0.079 0.000 2.149 380 K HA 0.056 4.376 4.320 -0.001 0.000 0.245 380 K C -0.236 176.478 176.600 0.190 0.000 1.024 380 K CA -0.368 55.987 56.287 0.114 0.000 0.899 380 K CB 0.440 32.990 32.500 0.083 0.000 1.038 380 K HN 0.437 nan 8.250 nan 0.000 0.496 381 W N 0.901 122.205 121.300 0.008 0.000 2.322 381 W HA 0.318 4.978 4.660 -0.000 0.000 0.307 381 W C -0.705 175.821 176.519 0.011 0.000 1.220 381 W CA -0.901 56.451 57.345 0.010 0.000 1.210 381 W CB 0.491 29.958 29.460 0.011 0.000 1.223 381 W HN 0.509 nan 8.180 nan 0.000 0.511 382 A N 7.526 130.179 122.820 -0.278 0.000 2.650 382 A HA 0.377 4.697 4.320 -0.001 0.000 0.320 382 A C 0.229 177.294 177.584 -0.864 0.000 1.466 382 A CA -0.652 51.138 52.037 -0.412 0.000 1.099 382 A CB -0.299 18.595 19.000 -0.177 0.000 1.136 382 A HN 0.618 nan 8.150 nan 0.000 0.532 383 R N 3.146 123.054 120.500 -0.987 0.000 2.413 383 R HA 0.163 4.503 4.340 -0.001 0.000 0.333 383 R C -2.337 173.653 176.300 -0.517 0.000 1.074 383 R CA -1.039 54.398 56.100 -1.105 0.000 0.982 383 R CB -0.372 29.457 30.300 -0.785 0.000 0.981 383 R HN 0.452 nan 8.270 nan 0.000 0.452 384 P HA 0.125 nan 4.420 nan 0.000 0.271 384 P C -2.385 174.850 177.300 -0.108 0.000 1.244 384 P CA -1.311 61.691 63.100 -0.163 0.000 0.793 384 P CB -0.080 31.582 31.700 -0.062 0.000 0.984 385 P HA 0.242 nan 4.420 nan 0.000 0.274 385 P C -0.270 177.045 177.300 0.025 0.000 1.246 385 P CA -0.065 63.025 63.100 -0.017 0.000 0.795 385 P CB 0.443 32.138 31.700 -0.007 0.000 1.006 386 I N 0.628 121.227 120.570 0.048 0.000 2.472 386 I HA 0.259 4.429 4.170 -0.001 0.000 0.290 386 I C 0.721 176.895 176.117 0.094 0.000 1.016 386 I CA 0.001 61.353 61.300 0.085 0.000 1.348 386 I CB 1.047 39.108 38.000 0.102 0.000 1.417 386 I HN 0.410 nan 8.210 nan 0.000 0.521 387 S N 6.605 122.365 115.700 0.099 0.000 2.570 387 S HA 0.788 5.258 4.470 -0.001 0.000 0.286 387 S C -0.800 173.854 174.600 0.090 0.000 1.099 387 S CA -0.966 57.298 58.200 0.107 0.000 0.913 387 S CB 2.405 65.648 63.200 0.072 0.000 1.085 387 S HN 0.543 nan 8.310 nan 0.000 0.480 388 M N 2.075 121.736 119.600 0.101 0.000 2.716 388 M HA 0.545 5.024 4.480 -0.001 0.000 0.307 388 M C -1.000 175.225 176.300 -0.125 0.000 1.223 388 M CA -0.752 54.542 55.300 -0.010 0.000 0.871 388 M CB 2.153 34.748 32.600 -0.008 0.000 1.739 388 M HN 0.689 nan 8.290 nan 0.000 0.475 389 N N 1.342 119.923 118.700 -0.199 0.000 2.225 389 N HA 0.773 5.513 4.740 -0.001 0.000 0.298 389 N C -1.675 173.644 175.510 -0.317 0.000 1.076 389 N CA -0.156 52.690 53.050 -0.341 0.000 0.792 389 N CB 2.611 40.964 38.487 -0.224 0.000 1.498 389 N HN 0.572 nan 8.380 nan 0.000 0.474 390 F N -1.394 118.412 119.950 -0.240 0.000 2.773 390 F HA 0.578 5.105 4.527 -0.001 0.000 0.314 390 F C -1.162 174.548 175.800 -0.149 0.000 1.160 390 F CA -1.002 56.874 58.000 -0.205 0.000 0.920 390 F CB 1.361 40.228 39.000 -0.222 0.000 1.323 390 F HN 0.167 nan 8.300 nan 0.000 0.457 391 E N 1.325 121.629 120.200 0.173 0.000 2.272 391 E HA 0.636 4.985 4.350 -0.001 0.000 0.269 391 E C -1.503 175.130 176.600 0.055 0.000 0.877 391 E CA -1.239 55.195 56.400 0.057 0.000 0.755 391 E CB 3.244 32.924 29.700 -0.032 0.000 1.192 391 E HN 0.749 nan 8.360 nan 0.000 0.422 392 V N -0.662 119.190 119.914 -0.102 0.000 2.962 392 V HA 0.612 4.732 4.120 -0.001 0.000 0.313 392 V C -2.659 173.227 176.094 -0.347 0.000 1.099 392 V CA -2.500 59.589 62.300 -0.352 0.000 0.971 392 V CB 2.070 33.367 31.823 -0.877 0.000 1.028 392 V HN 0.516 nan 8.190 nan 0.000 0.430 393 P HA 0.366 nan 4.420 nan 0.000 0.227 393 P C -0.881 176.469 177.300 0.084 0.000 1.801 393 P CA 0.090 63.174 63.100 -0.026 0.000 0.971 393 P CB -0.932 30.808 31.700 0.067 0.000 1.653 394 F N -3.061 116.851 119.950 -0.063 0.000 2.686 394 F HA 0.790 5.317 4.527 -0.001 0.000 0.311 394 F C -1.304 174.453 175.800 -0.072 0.000 1.128 394 F CA -2.314 55.611 58.000 -0.124 0.000 0.946 394 F CB 0.565 39.440 39.000 -0.210 0.000 1.336 394 F HN -0.173 nan 8.300 nan 0.000 0.457 395 A N 2.181 125.093 122.820 0.153 0.000 2.310 395 A HA 0.593 4.912 4.320 -0.001 0.000 0.300 395 A C -2.146 175.601 177.584 0.272 0.000 1.269 395 A CA -1.524 50.609 52.037 0.161 0.000 0.909 395 A CB -0.109 19.013 19.000 0.204 0.000 1.144 395 A HN 0.620 nan 8.150 nan 0.000 0.540 396 P HA -0.162 nan 4.420 nan 0.000 0.223 396 P C 1.450 178.869 177.300 0.200 0.000 1.144 396 P CA 1.806 65.065 63.100 0.264 0.000 0.783 396 P CB 0.178 31.967 31.700 0.148 0.000 0.771 397 S N -2.422 113.384 115.700 0.177 0.000 2.489 397 S HA 0.188 4.657 4.470 -0.001 0.000 0.228 397 S C 1.816 176.483 174.600 0.112 0.000 0.995 397 S CA 0.718 59.012 58.200 0.157 0.000 0.934 397 S CB -1.028 62.301 63.200 0.215 0.000 0.771 397 S HN 0.281 nan 8.310 nan 0.000 0.522 398 G N 1.095 109.956 108.800 0.102 0.000 2.213 398 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.236 398 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.236 398 G C 0.012 174.913 174.900 0.003 0.000 0.991 398 G CA 0.005 45.124 45.100 0.031 0.000 0.629 398 G HN 0.699 nan 8.290 nan 0.000 0.517 399 L N 1.195 122.440 121.223 0.038 0.000 2.578 399 L HA 0.425 4.765 4.340 -0.001 0.000 0.279 399 L C -0.146 176.743 176.870 0.031 0.000 1.227 399 L CA 0.289 55.140 54.840 0.019 0.000 0.900 399 L CB 0.270 42.345 42.059 0.026 0.000 1.144 399 L HN 0.091 nan 8.230 nan 0.000 0.496 400 K N 4.664 125.079 120.400 0.024 0.000 2.375 400 K HA 0.443 4.763 4.320 -0.001 0.000 0.249 400 K C -1.167 175.504 176.600 0.118 0.000 0.942 400 K CA -0.780 55.559 56.287 0.087 0.000 0.806 400 K CB 2.433 34.936 32.500 0.004 0.000 1.227 400 K HN 0.420 nan 8.250 nan 0.000 0.430 401 V N 3.351 123.432 119.914 0.279 0.000 2.546 401 V HA 0.282 4.402 4.120 -0.001 0.000 0.284 401 V C 1.350 177.477 176.094 0.055 0.000 1.050 401 V CA -0.154 62.226 62.300 0.134 0.000 0.981 401 V CB 1.258 33.219 31.823 0.230 0.000 0.990 401 V HN 0.696 nan 8.190 nan 0.000 0.474 402 R N 2.611 123.055 120.500 -0.093 0.000 2.167 402 R HA 0.256 4.596 4.340 -0.001 0.000 0.195 402 R C -0.528 175.797 176.300 0.041 0.000 1.027 402 R CA 0.510 56.582 56.100 -0.047 0.000 1.114 402 R CB 0.818 31.048 30.300 -0.116 0.000 1.075 402 R HN 0.800 nan 8.270 nan 0.000 0.538 403 Y N -1.805 118.517 120.300 0.035 0.000 2.641 403 Y HA 0.587 5.137 4.550 -0.001 0.000 0.333 403 Y C -1.761 174.235 175.900 0.161 0.000 1.174 403 Y CA -1.991 56.150 58.100 0.069 0.000 1.057 403 Y CB 0.997 39.478 38.460 0.035 0.000 1.322 403 Y HN -0.183 nan 8.280 nan 0.000 0.457 404 L N 3.052 124.533 121.223 0.431 0.000 2.529 404 L HA 0.554 4.894 4.340 -0.001 0.000 0.258 404 L C -1.486 175.504 176.870 0.199 0.000 1.032 404 L CA -1.011 54.050 54.840 0.368 0.000 0.899 404 L CB 1.230 43.438 42.059 0.247 0.000 1.174 404 L HN 0.726 nan 8.230 nan 0.000 0.458 405 K N 3.121 123.627 120.400 0.177 0.000 2.258 405 K HA 0.669 4.988 4.320 -0.001 0.000 0.284 405 K C -0.830 175.569 176.600 -0.335 0.000 1.051 405 K CA -0.452 55.734 56.287 -0.169 0.000 0.923 405 K CB 1.697 34.075 32.500 -0.204 0.000 1.046 405 K HN 0.355 nan 8.250 nan 0.000 0.474 406 V N 4.205 123.826 119.914 -0.488 0.000 2.513 406 V HA 0.503 4.623 4.120 -0.001 0.000 0.299 406 V C -0.857 174.829 176.094 -0.679 0.000 1.035 406 V CA -0.836 61.232 62.300 -0.386 0.000 0.889 406 V CB 0.799 32.550 31.823 -0.120 0.000 0.988 406 V HN 0.531 nan 8.190 nan 0.000 0.440 407 F N 2.338 122.235 119.950 -0.089 0.000 2.617 407 F HA 0.556 5.083 4.527 -0.000 0.000 0.325 407 F C -0.219 175.477 175.800 -0.174 0.000 1.179 407 F CA -0.670 57.249 58.000 -0.134 0.000 0.965 407 F CB 1.909 40.850 39.000 -0.097 0.000 1.232 407 F HN 0.575 nan 8.300 nan 0.000 0.461 408 E N 5.521 125.639 120.200 -0.137 0.000 2.191 408 E HA 0.534 4.884 4.350 -0.001 0.000 0.263 408 E C -2.409 174.113 176.600 -0.132 0.000 0.881 408 E CA -1.907 54.392 56.400 -0.168 0.000 0.757 408 E CB 2.128 31.634 29.700 -0.324 0.000 1.147 408 E HN 0.207 nan 8.360 nan 0.000 0.414 409 P HA 0.071 nan 4.420 nan 0.000 0.220 409 P C 0.590 177.867 177.300 -0.038 0.000 1.154 409 P CA 0.652 63.726 63.100 -0.042 0.000 0.837 409 P CB 0.446 32.124 31.700 -0.036 0.000 0.815 410 K N -0.267 120.116 120.400 -0.029 0.000 2.001 410 K HA 0.005 4.325 4.320 -0.001 0.000 0.208 410 K C 1.217 177.814 176.600 -0.005 0.000 1.048 410 K CA 0.807 57.087 56.287 -0.012 0.000 0.932 410 K CB -0.632 31.868 32.500 -0.001 0.000 0.715 410 K HN 0.159 nan 8.250 nan 0.000 0.437 411 L N 2.140 123.360 121.223 -0.005 0.000 2.475 411 L HA 0.029 4.369 4.340 -0.001 0.000 0.253 411 L C 0.669 177.546 176.870 0.012 0.000 1.198 411 L CA -0.563 54.301 54.840 0.040 0.000 0.814 411 L CB 0.237 42.379 42.059 0.139 0.000 1.134 411 L HN 0.255 nan 8.230 nan 0.000 0.478 412 N N 0.806 119.557 118.700 0.085 0.000 2.758 412 N HA 0.069 4.809 4.740 -0.001 0.000 0.293 412 N C -1.125 174.476 175.510 0.152 0.000 1.273 412 N CA -0.380 52.715 53.050 0.076 0.000 1.022 412 N CB -0.277 38.251 38.487 0.069 0.000 1.334 412 N HN 0.545 nan 8.380 nan 0.000 0.519 413 Y N -1.396 118.923 120.300 0.031 0.000 2.462 413 Y HA 0.770 5.320 4.550 -0.000 0.000 0.346 413 Y C -0.276 175.637 175.900 0.022 0.000 0.976 413 Y CA -1.306 56.811 58.100 0.028 0.000 1.044 413 Y CB 1.101 39.584 38.460 0.038 0.000 1.230 413 Y HN 0.086 nan 8.280 nan 0.000 0.455 414 S N 0.802 116.554 115.700 0.086 0.000 2.759 414 S HA 0.271 4.741 4.470 -0.001 0.000 0.310 414 S C 0.236 174.861 174.600 0.041 0.000 1.123 414 S CA -0.202 57.984 58.200 -0.022 0.000 0.959 414 S CB 1.580 64.764 63.200 -0.026 0.000 1.172 414 S HN 0.834 nan 8.310 nan 0.000 0.539 415 D N 0.058 120.423 120.400 -0.058 0.000 2.133 415 D HA -0.203 4.437 4.640 -0.001 0.000 0.195 415 D C 1.445 177.820 176.300 0.125 0.000 0.997 415 D CA 1.801 55.777 54.000 -0.039 0.000 0.840 415 D CB -0.444 40.269 40.800 -0.146 0.000 0.947 415 D HN 0.738 nan 8.370 nan 0.000 0.452 416 H N -0.967 118.071 119.070 -0.052 0.000 2.563 416 H HA -0.021 4.534 4.556 -0.001 0.000 0.272 416 H C 0.658 175.977 175.328 -0.015 0.000 1.005 416 H CA 0.410 56.434 56.048 -0.041 0.000 1.171 416 H CB 0.403 30.145 29.762 -0.033 0.000 1.351 416 H HN 0.189 nan 8.280 nan 0.000 0.602 417 D N 0.571 121.061 120.400 0.149 0.000 2.333 417 D HA 0.002 4.642 4.640 -0.001 0.000 0.208 417 D C 0.483 176.814 176.300 0.051 0.000 0.984 417 D CA 0.255 54.321 54.000 0.109 0.000 0.873 417 D CB 0.537 41.437 40.800 0.166 0.000 0.935 417 D HN 0.043 nan 8.370 nan 0.000 0.521 418 V N 2.048 121.991 119.914 0.049 0.000 2.498 418 V HA 0.175 4.295 4.120 -0.001 0.000 0.279 418 V C 0.620 176.652 176.094 -0.103 0.000 1.048 418 V CA -0.548 61.746 62.300 -0.011 0.000 0.967 418 V CB 1.462 33.294 31.823 0.017 0.000 0.988 418 V HN -0.088 nan 8.190 nan 0.000 0.473 419 I N 5.629 126.116 120.570 -0.139 0.000 2.371 419 I HA 0.340 4.510 4.170 -0.001 0.000 0.290 419 I C 0.241 176.113 176.117 -0.409 0.000 1.028 419 I CA 0.056 61.194 61.300 -0.272 0.000 1.345 419 I CB 0.602 38.495 38.000 -0.178 0.000 1.407 419 I HN 0.557 nan 8.210 nan 0.000 0.501 420 K N 5.811 125.859 120.400 -0.587 0.000 2.397 420 K HA 0.538 4.858 4.320 -0.001 0.000 0.253 420 K C -1.723 174.483 176.600 -0.657 0.000 0.932 420 K CA -0.617 55.367 56.287 -0.505 0.000 0.795 420 K CB 1.796 34.138 32.500 -0.263 0.000 1.159 420 K HN 0.359 nan 8.250 nan 0.000 0.424 421 W N 1.695 122.835 121.300 -0.266 0.000 2.844 421 W HA 0.653 5.312 4.660 -0.000 0.000 0.340 421 W C -0.720 175.750 176.519 -0.081 0.000 1.093 421 W CA -0.918 56.336 57.345 -0.151 0.000 1.212 421 W CB 1.672 31.051 29.460 -0.135 0.000 1.422 421 W HN 0.229 nan 8.180 nan 0.000 0.515 422 V N 2.931 122.975 119.914 0.217 0.000 3.114 422 V HA 0.857 4.977 4.120 -0.001 0.000 0.308 422 V C -1.238 174.869 176.094 0.022 0.000 1.168 422 V CA -1.207 61.120 62.300 0.045 0.000 1.015 422 V CB 2.122 33.924 31.823 -0.035 0.000 1.050 422 V HN 0.719 nan 8.190 nan 0.000 0.433 423 R N 3.843 124.256 120.500 -0.145 0.000 2.594 423 R HA 0.498 4.837 4.340 -0.001 0.000 0.265 423 R C -2.611 173.554 176.300 -0.225 0.000 1.070 423 R CA -0.716 55.330 56.100 -0.091 0.000 0.909 423 R CB 1.455 31.769 30.300 0.025 0.000 1.243 423 R HN 0.640 nan 8.270 nan 0.000 0.455 424 Y N 3.043 123.385 120.300 0.070 0.000 2.335 424 Y HA 0.533 5.083 4.550 -0.001 0.000 0.338 424 Y C -0.040 175.858 175.900 -0.002 0.000 0.977 424 Y CA -0.880 57.249 58.100 0.050 0.000 1.114 424 Y CB 2.032 40.540 38.460 0.081 0.000 1.182 424 Y HN 0.418 nan 8.280 nan 0.000 0.463 425 I N 3.317 123.943 120.570 0.094 0.000 2.464 425 I HA 0.445 4.614 4.170 -0.001 0.000 0.277 425 I C 0.283 176.374 176.117 -0.043 0.000 1.040 425 I CA -0.217 61.084 61.300 0.002 0.000 1.153 425 I CB 1.310 39.296 38.000 -0.023 0.000 1.274 425 I HN 0.780 nan 8.210 nan 0.000 0.469 426 G N 5.885 114.613 108.800 -0.120 0.000 2.356 426 G HA2 0.804 4.764 3.960 -0.001 0.000 0.322 426 G HA3 0.804 4.764 3.960 -0.001 0.000 0.322 426 G C -0.735 174.092 174.900 -0.122 0.000 1.125 426 G CA -0.573 44.440 45.100 -0.145 0.000 0.885 426 G HN 0.634 nan 8.290 nan 0.000 0.467 427 R N -0.023 120.405 120.500 -0.119 0.000 2.774 427 R HA 0.676 5.016 4.340 -0.001 0.000 0.272 427 R C -0.290 175.809 176.300 -0.336 0.000 1.000 427 R CA -0.742 55.228 56.100 -0.218 0.000 0.906 427 R CB 1.262 31.437 30.300 -0.207 0.000 1.227 427 R HN 0.601 nan 8.270 nan 0.000 0.468 428 S N 0.308 115.550 115.700 -0.764 0.000 2.564 428 S HA 0.359 4.828 4.470 -0.001 0.000 0.278 428 S C 0.550 174.933 174.600 -0.361 0.000 1.333 428 S CA -0.000 57.742 58.200 -0.764 0.000 1.048 428 S CB 1.353 63.718 63.200 -1.393 0.000 0.900 428 S HN 0.802 nan 8.310 nan 0.000 0.505 429 G N 2.128 110.815 108.800 -0.188 0.000 2.756 429 G HA2 0.363 4.323 3.960 -0.001 0.000 0.203 429 G HA3 0.363 4.323 3.960 -0.001 0.000 0.203 429 G C -0.166 174.684 174.900 -0.083 0.000 2.015 429 G CA -0.698 44.326 45.100 -0.127 0.000 0.835 429 G HN 0.712 nan 8.290 nan 0.000 0.648 430 I N 0.225 120.775 120.570 -0.034 0.000 2.325 430 I HA 0.349 4.519 4.170 -0.001 0.000 0.291 430 I C -1.416 174.757 176.117 0.094 0.000 1.019 430 I CA -0.326 60.981 61.300 0.011 0.000 1.302 430 I CB 1.287 39.287 38.000 0.000 0.000 1.401 430 I HN 0.319 nan 8.210 nan 0.000 0.485 431 Y N 6.202 126.479 120.300 -0.038 0.000 2.541 431 Y HA 0.373 4.923 4.550 -0.001 0.000 0.350 431 Y C -0.665 175.255 175.900 0.034 0.000 1.075 431 Y CA -0.550 57.561 58.100 0.019 0.000 1.302 431 Y CB 0.754 39.252 38.460 0.065 0.000 1.094 431 Y HN 0.508 nan 8.280 nan 0.000 0.579 432 E N 2.047 122.257 120.200 0.017 0.000 2.179 432 E HA 0.516 4.866 4.350 -0.001 0.000 0.275 432 E C -0.862 175.724 176.600 -0.023 0.000 0.945 432 E CA -0.775 55.638 56.400 0.023 0.000 0.792 432 E CB 1.839 31.544 29.700 0.008 0.000 1.125 432 E HN 0.317 nan 8.360 nan 0.000 0.397 433 T N 3.196 117.763 114.554 0.023 0.000 2.809 433 T HA 0.334 4.683 4.350 -0.001 0.000 0.284 433 T C -0.467 174.238 174.700 0.008 0.000 0.992 433 T CA -0.844 61.263 62.100 0.012 0.000 0.957 433 T CB 0.649 69.548 68.868 0.051 0.000 0.942 433 T HN 0.228 nan 8.240 nan 0.000 0.439 434 R N 1.704 122.197 120.500 -0.011 0.000 2.441 434 R HA 0.549 4.889 4.340 -0.001 0.000 0.284 434 R C -0.103 176.184 176.300 -0.021 0.000 1.070 434 R CA -0.486 55.598 56.100 -0.026 0.000 1.047 434 R CB 0.399 30.677 30.300 -0.037 0.000 1.016 434 R HN 0.661 nan 8.270 nan 0.000 0.477 435 C N 0.000 119.277 119.300 -0.039 0.000 2.653 435 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 435 C CA 0.000 59.001 59.018 -0.029 0.000 1.963 435 C CB 0.000 27.732 27.740 -0.014 0.000 2.134 435 C HN 0.000 nan 8.230 nan 0.000 0.568