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 3f79_1_A DATA FIRST_RESID 148 DATA SEQUENCE SLNLLQEDQN AGRQVQXNXL PVTPWSIEGL EFSHRIIPSL YLSGDFVDYF DATA SEQUENCE RVDERRVAFY LADVSGHGAS SAFVTVLLKF XTTRLLYESR RNGTXXXXKP DATA SEQUENCE SEVLAHINRG LINTKLGKHV TXLGGVIDLE KNSLTYSIGG HLPLPVLFVX DATA SEQUENCE XQAGYLEGXX XXXGLFDDAT YDXXXXELPP SFSLSLFSDG ILDVLPGXXX DATA SEQUENCE KEKEASLPEQ VAAAGGTLDG LRQVFXXXXX AEXPDDIALL VLSRN 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 148 S HA 0.000 nan 4.470 nan 0.000 0.327 148 S C 0.000 174.592 174.600 -0.013 0.000 1.055 148 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 148 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 149 L N 2.851 124.068 121.223 -0.010 0.000 2.056 149 L HA 0.281 4.629 4.340 0.013 0.000 0.207 149 L C 2.296 179.151 176.870 -0.026 0.000 1.078 149 L CA 2.848 57.680 54.840 -0.014 0.000 0.749 149 L CB -2.295 39.762 42.059 -0.003 0.000 0.901 149 L HN 0.639 nan 8.230 nan 0.000 0.433 150 N N -0.247 118.442 118.700 -0.020 0.000 2.223 150 N HA -0.160 4.588 4.740 0.013 0.000 0.185 150 N C 1.814 177.303 175.510 -0.037 0.000 1.016 150 N CA 1.577 54.612 53.050 -0.025 0.000 0.863 150 N CB -0.122 38.357 38.487 -0.014 0.000 0.983 150 N HN 0.576 nan 8.380 nan 0.000 0.429 151 L N 0.766 121.970 121.223 -0.032 0.000 2.027 151 L HA 0.029 4.377 4.340 0.013 0.000 0.206 151 L C 2.085 178.925 176.870 -0.050 0.000 1.074 151 L CA 1.333 56.152 54.840 -0.034 0.000 0.745 151 L CB -0.628 41.416 42.059 -0.024 0.000 0.898 151 L HN 0.147 nan 8.230 nan 0.000 0.433 152 L N -0.638 120.553 121.223 -0.052 0.000 2.141 152 L HA -0.219 4.129 4.340 0.013 0.000 0.209 152 L C 3.062 179.857 176.870 -0.125 0.000 1.094 152 L CA 1.424 56.222 54.840 -0.069 0.000 0.763 152 L CB -1.150 40.878 42.059 -0.052 0.000 0.908 152 L HN 0.515 nan 8.230 nan 0.000 0.437 153 Q N 0.391 120.110 119.800 -0.135 0.000 2.084 153 Q HA -0.233 4.114 4.340 0.013 0.000 0.202 153 Q C 2.204 178.078 176.000 -0.210 0.000 0.978 153 Q CA 1.989 57.658 55.803 -0.222 0.000 0.844 153 Q CB -1.263 27.390 28.738 -0.141 0.000 0.898 153 Q HN 0.674 nan 8.270 nan 0.000 0.426 154 E N 0.930 121.058 120.200 -0.120 0.000 2.208 154 E HA -0.128 4.230 4.350 0.013 0.000 0.193 154 E C 1.683 178.229 176.600 -0.089 0.000 0.988 154 E CA 1.347 57.695 56.400 -0.087 0.000 0.828 154 E CB -0.454 29.214 29.700 -0.053 0.000 0.763 154 E HN 0.791 nan 8.360 nan 0.000 0.478 155 D N -0.679 119.663 120.400 -0.097 0.000 2.213 155 D HA -0.105 4.543 4.640 0.013 0.000 0.205 155 D C 2.079 178.314 176.300 -0.108 0.000 0.961 155 D CA 0.825 54.777 54.000 -0.081 0.000 0.853 155 D CB 0.060 40.825 40.800 -0.059 0.000 0.967 155 D HN 0.269 nan 8.370 nan 0.000 0.496 156 Q N 0.042 119.734 119.800 -0.179 0.000 2.123 156 Q HA -0.041 4.307 4.340 0.013 0.000 0.199 156 Q C 1.632 177.518 176.000 -0.191 0.000 0.966 156 Q CA 0.759 56.424 55.803 -0.231 0.000 0.845 156 Q CB -0.209 28.256 28.738 -0.455 0.000 0.907 156 Q HN 0.357 nan 8.270 nan 0.000 0.439 157 N N 0.664 119.246 118.700 -0.197 0.000 2.309 157 N HA -0.074 4.674 4.740 0.013 0.000 0.182 157 N C 1.515 177.009 175.510 -0.027 0.000 1.018 157 N CA 1.031 54.045 53.050 -0.061 0.000 0.876 157 N CB -0.134 38.326 38.487 -0.045 0.000 0.972 157 N HN 0.202 nan 8.380 nan 0.000 0.434 158 A N 0.417 123.207 122.820 -0.050 0.000 1.898 158 A HA 0.063 4.391 4.320 0.013 0.000 0.216 158 A C 2.301 179.859 177.584 -0.043 0.000 1.181 158 A CA 1.636 53.650 52.037 -0.039 0.000 0.620 158 A CB -0.987 17.988 19.000 -0.042 0.000 0.819 158 A HN 0.321 nan 8.150 nan 0.000 0.442 159 G N -1.327 107.438 108.800 -0.059 0.000 2.534 159 G HA2 0.056 4.023 3.960 0.013 0.000 0.217 159 G HA3 0.056 4.023 3.960 0.013 0.000 0.217 159 G C 1.617 176.484 174.900 -0.055 0.000 1.128 159 G CA 1.441 46.492 45.100 -0.081 0.000 0.784 159 G HN 0.755 nan 8.290 nan 0.000 0.542 160 R N 0.062 120.558 120.500 -0.006 0.000 2.075 160 R HA 0.117 4.465 4.340 0.013 0.000 0.226 160 R C 2.325 178.633 176.300 0.013 0.000 1.114 160 R CA 1.760 57.878 56.100 0.031 0.000 0.972 160 R CB -1.039 29.327 30.300 0.111 0.000 0.869 160 R HN 0.476 nan 8.270 nan 0.000 0.437 161 Q N 0.147 119.951 119.800 0.008 0.000 2.224 161 Q HA 0.006 4.354 4.340 0.013 0.000 0.203 161 Q C 1.965 177.958 176.000 -0.011 0.000 0.970 161 Q CA 1.639 57.444 55.803 0.004 0.000 0.865 161 Q CB -0.407 28.332 28.738 0.002 0.000 0.922 161 Q HN 0.378 nan 8.270 nan 0.000 0.445 162 V N -0.267 119.630 119.914 -0.029 0.000 2.667 162 V HA -0.112 4.015 4.120 0.013 0.000 0.252 162 V C 0.669 176.730 176.094 -0.055 0.000 1.065 162 V CA 1.021 63.295 62.300 -0.043 0.000 1.083 162 V CB -0.023 31.764 31.823 -0.060 0.000 0.692 162 V HN 0.434 nan 8.190 nan 0.000 0.468 168 P HA 0.431 nan 4.420 nan 0.000 0.272 168 P C -0.652 176.677 177.300 0.048 0.000 1.254 168 P CA -0.467 62.561 63.100 -0.121 0.000 0.795 168 P CB 0.374 31.809 31.700 -0.442 0.000 1.022 169 V N -2.768 117.130 119.914 -0.027 0.000 2.743 169 V HA 0.771 4.899 4.120 0.013 0.000 0.301 169 V C -0.026 176.108 176.094 0.067 0.000 1.057 169 V CA -0.453 61.852 62.300 0.009 0.000 1.006 169 V CB 0.978 32.779 31.823 -0.037 0.000 1.024 169 V HN 0.751 nan 8.190 nan 0.000 0.473 170 T N 0.671 115.221 114.554 -0.006 0.000 2.900 170 T HA 0.786 5.144 4.350 0.013 0.000 0.295 170 T C -2.838 171.864 174.700 0.003 0.000 1.044 170 T CA -1.270 60.819 62.100 -0.017 0.000 0.995 170 T CB 1.324 70.051 68.868 -0.235 0.000 1.072 170 T HN 0.771 nan 8.240 nan 0.000 0.473 171 P HA 0.498 nan 4.420 nan 0.000 0.288 171 P C -1.792 175.627 177.300 0.199 0.000 1.267 171 P CA -0.391 62.744 63.100 0.059 0.000 0.815 171 P CB 0.545 32.242 31.700 -0.005 0.000 0.989 172 W N 2.940 124.268 121.300 0.047 0.000 2.475 172 W HA 0.557 5.224 4.660 0.012 0.000 0.320 172 W C -0.940 175.646 176.519 0.111 0.000 1.022 172 W CA -0.733 56.668 57.345 0.093 0.000 1.240 172 W CB 1.494 31.057 29.460 0.172 0.000 1.328 172 W HN 0.291 nan 8.180 nan 0.000 0.439 173 S N 6.357 121.939 115.700 -0.197 0.000 2.501 173 S HA 0.809 5.287 4.470 0.013 0.000 0.301 173 S C -0.918 173.428 174.600 -0.423 0.000 1.096 173 S CA -0.554 57.467 58.200 -0.298 0.000 1.063 173 S CB 0.343 63.462 63.200 -0.136 0.000 1.042 173 S HN 0.508 nan 8.310 nan 0.000 0.494 174 I N 0.630 120.971 120.570 -0.382 0.000 2.656 174 I HA 0.618 4.796 4.170 0.013 0.000 0.292 174 I C -0.054 175.979 176.117 -0.139 0.000 1.144 174 I CA -0.516 60.623 61.300 -0.268 0.000 1.038 174 I CB 1.811 39.581 38.000 -0.382 0.000 1.244 174 I HN 0.570 nan 8.210 nan 0.000 0.420 175 E N 3.890 124.043 120.200 -0.079 0.000 2.403 175 E HA -0.272 4.086 4.350 0.013 0.000 0.241 175 E C 1.202 177.764 176.600 -0.063 0.000 1.201 175 E CA 1.516 57.886 56.400 -0.051 0.000 0.721 175 E CB -1.433 28.248 29.700 -0.031 0.000 1.245 175 E HN 1.595 nan 8.360 nan 0.000 0.392 176 G N -1.093 107.658 108.800 -0.082 0.000 2.217 176 G HA2 -0.324 3.644 3.960 0.013 0.000 0.246 176 G HA3 -0.324 3.644 3.960 0.013 0.000 0.246 176 G C 0.276 175.095 174.900 -0.135 0.000 0.990 176 G CA 0.248 45.294 45.100 -0.090 0.000 0.627 176 G HN 0.249 nan 8.290 nan 0.000 0.522 177 L N 1.148 122.274 121.223 -0.161 0.000 2.264 177 L HA 0.595 4.943 4.340 0.013 0.000 0.289 177 L C 0.306 176.983 176.870 -0.322 0.000 1.044 177 L CA -0.493 54.188 54.840 -0.265 0.000 0.807 177 L CB 1.653 43.574 42.059 -0.231 0.000 1.192 177 L HN 0.267 nan 8.230 nan 0.000 0.425 178 E N 3.461 123.414 120.200 -0.410 0.000 2.113 178 E HA 0.369 4.727 4.350 0.013 0.000 0.273 178 E C -1.417 174.873 176.600 -0.516 0.000 0.924 178 E CA -0.621 55.575 56.400 -0.340 0.000 0.764 178 E CB 0.856 30.413 29.700 -0.239 0.000 1.104 178 E HN 0.314 nan 8.360 nan 0.000 0.406 179 F N 2.926 122.616 119.950 -0.434 0.000 2.405 179 F HA 0.294 4.829 4.527 0.012 0.000 0.355 179 F C 0.138 175.714 175.800 -0.372 0.000 1.121 179 F CA -0.406 57.227 58.000 -0.613 0.000 1.112 179 F CB 1.586 39.866 39.000 -1.200 0.000 1.126 179 F HN 0.288 nan 8.300 nan 0.000 0.481 180 S N 3.033 118.620 115.700 -0.189 0.000 2.575 180 S HA 0.553 5.031 4.470 0.013 0.000 0.278 180 S C -1.245 173.317 174.600 -0.064 0.000 1.139 180 S CA -0.874 57.251 58.200 -0.124 0.000 0.954 180 S CB 1.276 64.393 63.200 -0.138 0.000 1.054 180 S HN 0.762 nan 8.310 nan 0.000 0.483 181 H N 0.698 119.821 119.070 0.088 0.000 2.797 181 H HA 0.812 5.376 4.556 0.013 0.000 0.372 181 H C -1.156 174.189 175.328 0.029 0.000 1.168 181 H CA -1.155 54.926 56.048 0.055 0.000 1.163 181 H CB 1.668 31.501 29.762 0.118 0.000 1.778 181 H HN 0.558 nan 8.280 nan 0.000 0.551 182 R N 2.144 122.772 120.500 0.213 0.000 2.713 182 R HA 0.352 4.700 4.340 0.013 0.000 0.282 182 R C -1.637 174.733 176.300 0.117 0.000 1.472 182 R CA -0.422 55.758 56.100 0.133 0.000 1.060 182 R CB -0.057 30.259 30.300 0.026 0.000 1.237 182 R HN 0.709 nan 8.270 nan 0.000 0.484 183 I N 5.605 126.250 120.570 0.125 0.000 2.304 183 I HA 0.388 4.565 4.170 0.013 0.000 0.291 183 I C 0.123 176.274 176.117 0.057 0.000 1.018 183 I CA -0.549 60.800 61.300 0.081 0.000 1.260 183 I CB 1.270 39.309 38.000 0.066 0.000 1.390 183 I HN 0.455 nan 8.210 nan 0.000 0.475 184 I N 8.604 129.201 120.570 0.045 0.000 2.388 184 I HA 0.292 4.470 4.170 0.013 0.000 0.281 184 I C -2.252 173.864 176.117 -0.001 0.000 1.046 184 I CA -1.831 59.479 61.300 0.016 0.000 1.187 184 I CB 0.852 38.862 38.000 0.016 0.000 1.351 184 I HN 0.234 nan 8.210 nan 0.000 0.472 185 P HA 0.191 nan 4.420 nan 0.000 0.272 185 P C 0.204 177.451 177.300 -0.089 0.000 1.223 185 P CA -0.031 63.048 63.100 -0.036 0.000 0.784 185 P CB 1.058 32.740 31.700 -0.031 0.000 0.923 186 S N 0.614 116.252 115.700 -0.103 0.000 2.460 186 S HA 0.094 4.571 4.470 0.013 0.000 0.226 186 S C 0.782 175.300 174.600 -0.136 0.000 1.057 186 S CA 0.642 58.757 58.200 -0.142 0.000 0.948 186 S CB -0.090 62.981 63.200 -0.215 0.000 0.822 186 S HN 0.247 nan 8.310 nan 0.000 0.512 187 L N 1.594 122.786 121.223 -0.052 0.000 3.100 187 L HA 0.462 4.810 4.340 0.013 0.000 0.259 187 L C -0.403 176.611 176.870 0.240 0.000 1.316 187 L CA -0.236 54.657 54.840 0.089 0.000 0.992 187 L CB -0.964 41.202 42.059 0.177 0.000 1.390 187 L HN 0.214 nan 8.230 nan 0.000 0.550 188 Y N -2.299 118.003 120.300 0.002 0.000 2.728 188 Y HA -0.412 4.145 4.550 0.012 0.000 0.481 188 Y C 0.756 176.648 175.900 -0.013 0.000 1.108 188 Y CA 1.170 59.267 58.100 -0.005 0.000 2.921 188 Y CB -1.263 37.192 38.460 -0.008 0.000 1.016 188 Y HN 0.034 nan 8.280 nan 0.000 0.580 189 L N 1.805 123.128 121.223 0.167 0.000 2.319 189 L HA 0.561 4.908 4.340 0.013 0.000 0.280 189 L C 0.599 177.502 176.870 0.055 0.000 1.099 189 L CA 0.491 55.363 54.840 0.053 0.000 0.828 189 L CB 0.816 42.870 42.059 -0.010 0.000 1.150 189 L HN 0.475 nan 8.230 nan 0.000 0.442 190 S N 1.354 117.074 115.700 0.034 0.000 2.578 190 S HA 0.628 5.106 4.470 0.013 0.000 0.301 190 S C 0.913 175.552 174.600 0.064 0.000 1.091 190 S CA -0.233 58.002 58.200 0.059 0.000 1.032 190 S CB 1.581 64.814 63.200 0.055 0.000 1.064 190 S HN 0.711 nan 8.310 nan 0.000 0.508 191 G N 0.552 109.411 108.800 0.100 0.000 2.939 191 G HA2 0.271 4.239 3.960 0.013 0.000 0.210 191 G HA3 0.271 4.239 3.960 0.013 0.000 0.210 191 G C -0.454 174.525 174.900 0.133 0.000 1.160 191 G CA 0.067 45.228 45.100 0.102 0.000 0.770 191 G HN 0.609 nan 8.290 nan 0.000 0.543 192 D N 0.189 120.671 120.400 0.137 0.000 2.313 192 D HA 0.445 5.092 4.640 0.013 0.000 0.239 192 D C -1.280 175.150 176.300 0.216 0.000 1.142 192 D CA -0.264 53.831 54.000 0.158 0.000 0.847 192 D CB 1.627 42.499 40.800 0.121 0.000 1.082 192 D HN 0.024 nan 8.370 nan 0.000 0.480 193 F N 3.049 123.022 119.950 0.039 0.000 2.547 193 F HA 0.494 5.028 4.527 0.012 0.000 0.316 193 F C -1.415 174.321 175.800 -0.106 0.000 1.121 193 F CA -1.141 56.848 58.000 -0.019 0.000 0.911 193 F CB 1.439 40.463 39.000 0.041 0.000 1.179 193 F HN 0.088 nan 8.300 nan 0.000 0.443 194 V N 5.403 124.789 119.914 -0.881 0.000 2.628 194 V HA 0.744 4.872 4.120 0.013 0.000 0.306 194 V C -1.781 173.477 176.094 -1.394 0.000 1.045 194 V CA -0.076 61.637 62.300 -0.978 0.000 0.905 194 V CB 1.862 33.405 31.823 -0.468 0.000 0.997 194 V HN 0.874 nan 8.190 nan 0.000 0.436 195 D N 3.601 123.247 120.400 -1.256 0.000 2.736 195 D HA 0.576 5.224 4.640 0.013 0.000 0.223 195 D C -1.782 174.190 176.300 -0.546 0.000 1.231 195 D CA -0.115 53.334 54.000 -0.918 0.000 0.818 195 D CB 1.977 42.347 40.800 -0.717 0.000 1.587 195 D HN 0.636 nan 8.370 nan 0.000 0.463 196 Y N 0.562 120.661 120.300 -0.336 0.000 2.442 196 Y HA 0.697 5.255 4.550 0.013 0.000 0.330 196 Y C -1.423 174.323 175.900 -0.257 0.000 1.100 196 Y CA -1.424 56.405 58.100 -0.451 0.000 1.034 196 Y CB 0.704 38.954 38.460 -0.350 0.000 1.285 196 Y HN 0.237 nan 8.280 nan 0.000 0.440 197 F N -0.506 119.546 119.950 0.169 0.000 2.629 197 F HA 0.823 5.357 4.527 0.012 0.000 0.316 197 F C -0.444 175.459 175.800 0.171 0.000 1.081 197 F CA -1.963 56.134 58.000 0.161 0.000 0.954 197 F CB 1.530 40.567 39.000 0.061 0.000 1.337 197 F HN 0.364 nan 8.300 nan 0.000 0.474 198 R N 0.681 121.464 120.500 0.472 0.000 2.539 198 R HA 0.661 5.009 4.340 0.013 0.000 0.275 198 R C -1.351 175.107 176.300 0.264 0.000 1.077 198 R CA -0.832 55.461 56.100 0.320 0.000 1.097 198 R CB 1.478 31.959 30.300 0.303 0.000 1.018 198 R HN 0.555 nan 8.270 nan 0.000 0.483 199 V N 3.063 123.092 119.914 0.191 0.000 2.445 199 V HA 0.044 4.172 4.120 0.013 0.000 0.283 199 V C -0.562 175.587 176.094 0.091 0.000 1.014 199 V CA -0.506 61.877 62.300 0.138 0.000 0.852 199 V CB 0.992 32.908 31.823 0.154 0.000 1.021 199 V HN 1.040 nan 8.190 nan 0.000 0.435 200 D N 2.372 122.813 120.400 0.069 0.000 2.931 200 D HA -0.321 4.327 4.640 0.013 0.000 0.228 200 D C 0.479 176.812 176.300 0.055 0.000 1.180 200 D CA 1.576 55.607 54.000 0.051 0.000 0.784 200 D CB -1.669 39.153 40.800 0.036 0.000 1.093 200 D HN 0.886 nan 8.370 nan 0.000 0.421 201 E N -2.625 117.617 120.200 0.071 0.000 3.253 201 E HA -0.378 3.980 4.350 0.013 0.000 0.284 201 E C 1.027 177.657 176.600 0.050 0.000 0.958 201 E CA 1.331 57.770 56.400 0.065 0.000 0.917 201 E CB -0.480 29.254 29.700 0.057 0.000 1.466 201 E HN 0.570 nan 8.360 nan 0.000 0.455 202 R N -0.305 120.225 120.500 0.051 0.000 2.225 202 R HA 0.232 4.580 4.340 0.013 0.000 0.194 202 R C 0.704 177.035 176.300 0.052 0.000 0.949 202 R CA 0.536 56.662 56.100 0.043 0.000 1.088 202 R CB 0.479 30.800 30.300 0.035 0.000 1.106 202 R HN 0.047 nan 8.270 nan 0.000 0.566 203 R N 0.588 121.128 120.500 0.066 0.000 2.670 203 R HA 0.565 4.913 4.340 0.013 0.000 0.289 203 R C -1.005 175.360 176.300 0.108 0.000 0.965 203 R CA -0.627 55.522 56.100 0.081 0.000 0.899 203 R CB 2.910 33.253 30.300 0.073 0.000 1.173 203 R HN -0.216 nan 8.270 nan 0.000 0.456 204 V N 1.542 121.531 119.914 0.126 0.000 2.540 204 V HA 0.682 4.810 4.120 0.013 0.000 0.302 204 V C -0.477 175.713 176.094 0.160 0.000 1.035 204 V CA -0.785 61.596 62.300 0.136 0.000 0.873 204 V CB 1.812 33.714 31.823 0.131 0.000 0.992 204 V HN 0.941 nan 8.190 nan 0.000 0.428 205 A N 4.995 127.859 122.820 0.073 0.000 2.337 205 A HA 1.034 5.361 4.320 0.013 0.000 0.329 205 A C -0.966 176.537 177.584 -0.135 0.000 1.146 205 A CA -0.440 51.571 52.037 -0.042 0.000 0.800 205 A CB 1.123 20.121 19.000 -0.003 0.000 1.220 205 A HN 1.186 nan 8.150 nan 0.000 0.472 206 F N -0.162 119.732 119.950 -0.093 0.000 2.668 206 F HA 0.823 5.358 4.527 0.013 0.000 0.309 206 F C -1.128 174.728 175.800 0.093 0.000 1.117 206 F CA -1.269 56.704 58.000 -0.046 0.000 0.951 206 F CB 1.114 40.196 39.000 0.137 0.000 1.323 206 F HN 0.874 nan 8.300 nan 0.000 0.451 207 Y N 1.531 121.880 120.300 0.082 0.000 2.624 207 Y HA 0.777 5.336 4.550 0.014 0.000 0.334 207 Y C -2.618 173.317 175.900 0.058 0.000 1.155 207 Y CA -1.680 56.424 58.100 0.008 0.000 1.046 207 Y CB 1.632 40.044 38.460 -0.081 0.000 1.316 207 Y HN 0.948 nan 8.280 nan 0.000 0.457 208 L N 3.350 124.704 121.223 0.218 0.000 2.372 208 L HA 0.954 5.301 4.340 0.013 0.000 0.274 208 L C -1.053 175.964 176.870 0.245 0.000 0.988 208 L CA -0.654 54.250 54.840 0.108 0.000 0.833 208 L CB 1.214 43.334 42.059 0.100 0.000 1.236 208 L HN 0.993 nan 8.230 nan 0.000 0.410 209 A N 3.239 126.217 122.820 0.263 0.000 2.324 209 A HA 0.705 5.033 4.320 0.013 0.000 0.330 209 A C -1.217 176.492 177.584 0.209 0.000 1.165 209 A CA -0.455 51.758 52.037 0.293 0.000 0.813 209 A CB 1.045 20.307 19.000 0.437 0.000 1.197 209 A HN 0.684 nan 8.150 nan 0.000 0.484 210 D N 1.839 122.342 120.400 0.172 0.000 2.402 210 D HA 0.419 5.066 4.640 0.013 0.000 0.252 210 D C -0.654 175.709 176.300 0.106 0.000 1.294 210 D CA -0.200 53.885 54.000 0.142 0.000 0.948 210 D CB 1.146 42.027 40.800 0.136 0.000 1.202 210 D HN 0.267 nan 8.370 nan 0.000 0.561 211 V N 2.458 122.426 119.914 0.089 0.000 2.924 211 V HA 0.218 4.345 4.120 0.013 0.000 0.305 211 V C 0.976 177.047 176.094 -0.039 0.000 1.073 211 V CA -0.546 61.766 62.300 0.019 0.000 1.098 211 V CB 1.118 32.962 31.823 0.034 0.000 1.000 211 V HN 0.760 nan 8.190 nan 0.000 0.484 212 S N 3.092 118.674 115.700 -0.197 0.000 2.544 212 S HA 0.420 4.897 4.470 0.013 0.000 0.290 212 S C 0.748 175.288 174.600 -0.100 0.000 1.276 212 S CA 0.072 58.128 58.200 -0.240 0.000 1.075 212 S CB -0.223 62.643 63.200 -0.557 0.000 0.849 212 S HN 2.199 nan 8.310 nan 0.000 0.494 213 G N 2.909 111.689 108.800 -0.033 0.000 2.512 213 G HA2 -0.095 3.872 3.960 0.013 0.000 0.254 213 G HA3 -0.095 3.872 3.960 0.013 0.000 0.254 213 G C -0.225 174.701 174.900 0.043 0.000 1.199 213 G CA 0.067 45.138 45.100 -0.048 0.000 0.941 213 G HN 2.122 nan 8.290 nan 0.000 0.569 214 H N -1.581 117.504 119.070 0.026 0.000 2.902 214 H HA 0.619 5.183 4.556 0.014 0.000 0.297 214 H C 0.554 175.904 175.328 0.037 0.000 1.406 214 H CA 0.192 56.260 56.048 0.032 0.000 1.134 214 H CB 1.127 30.911 29.762 0.036 0.000 1.833 214 H HN 2.707 nan 8.280 nan 0.000 0.527 215 G N -0.472 108.468 108.800 0.233 0.000 2.587 215 G HA2 -0.010 3.957 3.960 0.013 0.000 0.212 215 G HA3 -0.010 3.957 3.960 0.013 0.000 0.212 215 G C 0.844 175.782 174.900 0.064 0.000 1.327 215 G CA 1.158 46.351 45.100 0.155 0.000 0.898 215 G HN 1.296 nan 8.290 nan 0.000 0.551 216 A N -0.446 122.406 122.820 0.052 0.000 1.865 216 A HA 0.060 4.388 4.320 0.013 0.000 0.217 216 A C 2.997 180.667 177.584 0.143 0.000 1.191 216 A CA 3.964 55.999 52.037 -0.003 0.000 0.623 216 A CB -1.332 17.725 19.000 0.094 0.000 0.826 216 A HN 2.489 nan 8.150 nan 0.000 0.444 217 S N 0.659 116.503 115.700 0.240 0.000 2.372 217 S HA -0.264 4.214 4.470 0.013 0.000 0.227 217 S C 2.026 176.782 174.600 0.259 0.000 1.044 217 S CA 2.383 60.751 58.200 0.280 0.000 1.050 217 S CB -1.111 62.147 63.200 0.096 0.000 0.901 217 S HN 1.119 nan 8.310 nan 0.000 0.447 218 S N 1.646 117.418 115.700 0.121 0.000 2.501 218 S HA 0.466 4.944 4.470 0.013 0.000 0.220 218 S C 1.951 176.585 174.600 0.057 0.000 0.997 218 S CA 0.366 58.613 58.200 0.078 0.000 0.919 218 S CB -0.488 62.737 63.200 0.041 0.000 0.778 218 S HN 0.796 nan 8.310 nan 0.000 0.523 219 A N 1.125 123.935 122.820 -0.017 0.000 2.015 219 A HA 0.170 4.498 4.320 0.013 0.000 0.219 219 A C 1.694 179.157 177.584 -0.202 0.000 1.163 219 A CA 0.914 52.859 52.037 -0.154 0.000 0.646 219 A CB -1.010 17.824 19.000 -0.277 0.000 0.806 219 A HN 0.549 nan 8.150 nan 0.000 0.448 220 F N -0.260 119.673 119.950 -0.029 0.000 2.234 220 F HA -0.128 4.408 4.527 0.014 0.000 0.299 220 F C 2.266 178.045 175.800 -0.036 0.000 1.087 220 F CA 1.348 59.324 58.000 -0.039 0.000 1.340 220 F CB -0.318 38.661 39.000 -0.035 0.000 1.031 220 F HN 0.042 nan 8.300 nan 0.000 0.500 221 V N -0.256 119.746 119.914 0.147 0.000 2.548 221 V HA -0.240 3.888 4.120 0.013 0.000 0.249 221 V C 2.461 178.597 176.094 0.070 0.000 1.055 221 V CA 2.051 64.408 62.300 0.095 0.000 1.065 221 V CB -1.479 30.390 31.823 0.077 0.000 0.681 221 V HN 0.525 nan 8.190 nan 0.000 0.462 222 T N -1.575 112.994 114.554 0.024 0.000 2.788 222 T HA -0.156 4.201 4.350 0.013 0.000 0.268 222 T C 1.843 176.451 174.700 -0.153 0.000 1.044 222 T CA 1.578 63.658 62.100 -0.032 0.000 1.139 222 T CB -0.610 68.165 68.868 -0.154 0.000 0.867 222 T HN 0.251 nan 8.240 nan 0.000 0.454 223 V N 1.499 121.327 119.914 -0.143 0.000 2.407 223 V HA -0.063 4.064 4.120 0.013 0.000 0.248 223 V C 2.594 178.705 176.094 0.029 0.000 1.055 223 V CA 1.597 63.834 62.300 -0.104 0.000 1.049 223 V CB -0.813 30.965 31.823 -0.075 0.000 0.662 223 V HN 0.449 nan 8.190 nan 0.000 0.455 224 L N -0.850 120.410 121.223 0.062 0.000 2.017 224 L HA -0.161 4.187 4.340 0.013 0.000 0.208 224 L C 2.328 179.305 176.870 0.178 0.000 1.073 224 L CA 1.654 56.562 54.840 0.113 0.000 0.745 224 L CB -0.161 41.949 42.059 0.085 0.000 0.894 224 L HN 0.233 nan 8.230 nan 0.000 0.432 225 L N -0.188 121.137 121.223 0.170 0.000 2.046 225 L HA -0.254 4.093 4.340 0.013 0.000 0.208 225 L C 2.672 179.726 176.870 0.308 0.000 1.077 225 L CA 1.437 56.405 54.840 0.213 0.000 0.747 225 L CB -0.582 41.640 42.059 0.271 0.000 0.896 225 L HN 0.274 nan 8.230 nan 0.000 0.432 226 K N 0.579 121.191 120.400 0.354 0.000 2.063 226 K HA -0.195 4.133 4.320 0.013 0.000 0.208 226 K C 0.876 177.633 176.600 0.262 0.000 1.048 226 K CA 1.095 57.615 56.287 0.387 0.000 0.928 226 K CB -0.531 32.088 32.500 0.199 0.000 0.713 226 K HN 0.023 nan 8.250 nan 0.000 0.442 230 T N 0.688 115.056 114.554 -0.309 0.000 2.929 230 T HA 0.029 4.386 4.350 0.013 0.000 0.271 230 T C 1.906 176.370 174.700 -0.394 0.000 1.085 230 T CA 1.333 63.177 62.100 -0.426 0.000 1.125 230 T CB -0.282 68.412 68.868 -0.289 0.000 0.874 230 T HN 0.559 nan 8.240 nan 0.000 0.494 231 R N 0.711 120.943 120.500 -0.448 0.000 2.075 231 R HA 0.173 4.521 4.340 0.013 0.000 0.226 231 R C 2.446 178.561 176.300 -0.309 0.000 1.114 231 R CA 0.712 56.538 56.100 -0.458 0.000 0.972 231 R CB -0.441 29.441 30.300 -0.697 0.000 0.869 231 R HN 0.401 nan 8.270 nan 0.000 0.437 232 L N 0.974 122.016 121.223 -0.301 0.000 2.079 232 L HA -0.204 4.144 4.340 0.013 0.000 0.210 232 L C 2.357 179.095 176.870 -0.221 0.000 1.081 232 L CA 1.170 55.839 54.840 -0.285 0.000 0.752 232 L CB -0.378 41.484 42.059 -0.329 0.000 0.896 232 L HN 0.290 nan 8.230 nan 0.000 0.433 233 L N -1.429 119.651 121.223 -0.239 0.000 2.093 233 L HA -0.241 4.106 4.340 0.013 0.000 0.208 233 L C 3.155 179.931 176.870 -0.156 0.000 1.085 233 L CA 1.745 56.467 54.840 -0.196 0.000 0.755 233 L CB -1.191 40.706 42.059 -0.269 0.000 0.904 233 L HN 0.432 nan 8.230 nan 0.000 0.435 234 Y N 0.546 120.741 120.300 -0.174 0.000 2.314 234 Y HA -0.191 4.367 4.550 0.013 0.000 0.293 234 Y C 2.469 178.307 175.900 -0.104 0.000 1.129 234 Y CA 1.787 59.809 58.100 -0.130 0.000 1.201 234 Y CB -0.525 37.851 38.460 -0.141 0.000 0.999 234 Y HN 0.361 nan 8.280 nan 0.000 0.541 235 E N 0.066 120.194 120.200 -0.120 0.000 2.046 235 E HA -0.163 4.195 4.350 0.013 0.000 0.190 235 E C 2.221 178.776 176.600 -0.076 0.000 0.982 235 E CA 1.280 57.624 56.400 -0.093 0.000 0.800 235 E CB -0.218 29.415 29.700 -0.112 0.000 0.756 235 E HN 0.579 nan 8.360 nan 0.000 0.449 236 S N 0.650 116.298 115.700 -0.088 0.000 2.353 236 S HA -0.177 4.301 4.470 0.013 0.000 0.222 236 S C 0.887 175.460 174.600 -0.045 0.000 1.035 236 S CA 1.222 59.383 58.200 -0.065 0.000 1.025 236 S CB -0.321 62.839 63.200 -0.066 0.000 0.902 236 S HN 0.246 nan 8.310 nan 0.000 0.440 237 R N -0.656 119.816 120.500 -0.046 0.000 4.063 237 R HA -0.238 4.110 4.340 0.013 0.000 0.274 237 R C 1.767 178.054 176.300 -0.022 0.000 0.242 237 R CA 2.135 58.215 56.100 -0.033 0.000 0.950 237 R CB -2.038 28.246 30.300 -0.028 0.000 1.029 237 R HN 0.430 nan 8.270 nan 0.000 0.546 238 R N 1.276 121.767 120.500 -0.015 0.000 2.080 238 R HA 0.028 4.376 4.340 0.013 0.000 0.222 238 R C 1.871 178.167 176.300 -0.007 0.000 1.107 238 R CA 2.012 58.107 56.100 -0.009 0.000 0.980 238 R CB -1.263 29.033 30.300 -0.006 0.000 0.879 238 R HN 0.614 nan 8.270 nan 0.000 0.439 239 N N -0.092 118.602 118.700 -0.009 0.000 2.223 239 N HA -0.008 4.740 4.740 0.013 0.000 0.185 239 N C 1.404 176.910 175.510 -0.006 0.000 1.016 239 N CA 1.685 54.731 53.050 -0.007 0.000 0.863 239 N CB -0.239 38.244 38.487 -0.007 0.000 0.983 239 N HN 0.741 nan 8.380 nan 0.000 0.429 240 G N -0.793 108.001 108.800 -0.010 0.000 2.583 240 G HA2 -0.292 3.676 3.960 0.013 0.000 0.292 240 G HA3 -0.292 3.676 3.960 0.013 0.000 0.292 240 G C 0.154 175.048 174.900 -0.009 0.000 1.203 240 G CA 1.279 46.374 45.100 -0.008 0.000 0.987 240 G HN 1.059 nan 8.290 nan 0.000 0.554 247 P HA -0.174 nan 4.420 nan 0.000 0.219 247 P C 1.261 178.537 177.300 -0.040 0.000 1.146 247 P CA 1.290 64.362 63.100 -0.046 0.000 0.808 247 P CB 0.401 32.061 31.700 -0.067 0.000 0.779 248 S N -1.143 114.551 115.700 -0.011 0.000 2.406 248 S HA -0.126 4.352 4.470 0.013 0.000 0.228 248 S C 2.156 176.780 174.600 0.040 0.000 1.020 248 S CA 1.319 59.538 58.200 0.032 0.000 0.965 248 S CB -1.405 61.835 63.200 0.066 0.000 0.798 248 S HN 0.226 nan 8.310 nan 0.000 0.488 249 E N 1.147 121.363 120.200 0.027 0.000 2.152 249 E HA 0.084 4.442 4.350 0.013 0.000 0.192 249 E C 2.099 178.718 176.600 0.032 0.000 0.983 249 E CA 1.301 57.725 56.400 0.039 0.000 0.818 249 E CB -1.108 28.608 29.700 0.026 0.000 0.758 249 E HN 0.518 nan 8.360 nan 0.000 0.467 250 V N -0.005 119.906 119.914 -0.005 0.000 2.535 250 V HA -0.056 4.072 4.120 0.013 0.000 0.246 250 V C 2.490 178.553 176.094 -0.052 0.000 1.045 250 V CA 1.208 63.499 62.300 -0.015 0.000 1.058 250 V CB 0.002 31.803 31.823 -0.036 0.000 0.689 250 V HN 0.506 nan 8.190 nan 0.000 0.461 251 L N 0.869 122.013 121.223 -0.131 0.000 2.261 251 L HA -0.075 4.272 4.340 0.013 0.000 0.216 251 L C 2.266 178.902 176.870 -0.390 0.000 1.114 251 L CA 2.133 56.782 54.840 -0.317 0.000 0.777 251 L CB -0.679 41.138 42.059 -0.404 0.000 0.910 251 L HN 0.254 nan 8.230 nan 0.000 0.440 252 A N -2.021 120.730 122.820 -0.115 0.000 1.943 252 A HA -0.166 4.162 4.320 0.013 0.000 0.213 252 A C 2.188 179.808 177.584 0.059 0.000 1.181 252 A CA 1.068 53.136 52.037 0.053 0.000 0.653 252 A CB -0.748 18.351 19.000 0.166 0.000 0.833 252 A HN 0.621 nan 8.150 nan 0.000 0.451 253 H N -0.055 119.000 119.070 -0.025 0.000 2.353 253 H HA -0.001 4.564 4.556 0.015 0.000 0.300 253 H C 1.749 177.063 175.328 -0.023 0.000 1.090 253 H CA 2.027 58.067 56.048 -0.014 0.000 1.327 253 H CB -0.168 29.581 29.762 -0.020 0.000 1.383 253 H HN 0.395 nan 8.280 nan 0.000 0.508 254 I N 0.270 120.873 120.570 0.055 0.000 2.226 254 I HA -0.292 3.885 4.170 0.013 0.000 0.245 254 I C 2.361 178.447 176.117 -0.051 0.000 1.100 254 I CA 1.408 62.699 61.300 -0.014 0.000 1.374 254 I CB -0.337 37.619 38.000 -0.073 0.000 1.057 254 I HN 0.418 nan 8.210 nan 0.000 0.413 255 N N 1.563 120.225 118.700 -0.063 0.000 2.043 255 N HA -0.209 4.538 4.740 0.013 0.000 0.193 255 N C 1.931 177.457 175.510 0.027 0.000 1.037 255 N CA 1.745 54.806 53.050 0.018 0.000 0.851 255 N CB -0.119 38.464 38.487 0.160 0.000 1.027 255 N HN 0.191 nan 8.380 nan 0.000 0.422 256 R N -0.801 119.693 120.500 -0.009 0.000 2.120 256 R HA 0.016 4.364 4.340 0.013 0.000 0.234 256 R C 2.268 178.531 176.300 -0.062 0.000 1.123 256 R CA 1.183 57.263 56.100 -0.032 0.000 0.975 256 R CB -0.569 29.692 30.300 -0.064 0.000 0.866 256 R HN 0.330 nan 8.270 nan 0.000 0.446 257 G N 0.974 109.714 108.800 -0.101 0.000 2.403 257 G HA2 -0.160 3.807 3.960 0.013 0.000 0.216 257 G HA3 -0.160 3.807 3.960 0.013 0.000 0.216 257 G C 1.419 176.305 174.900 -0.025 0.000 1.154 257 G CA 0.269 45.324 45.100 -0.075 0.000 0.784 257 G HN 0.092 nan 8.290 nan 0.000 0.538 258 L N -0.183 121.035 121.223 -0.009 0.000 2.049 258 L HA 0.222 4.570 4.340 0.013 0.000 0.203 258 L C 1.374 178.249 176.870 0.008 0.000 1.074 258 L CA -0.253 54.593 54.840 0.009 0.000 0.749 258 L CB -0.362 41.711 42.059 0.024 0.000 0.907 258 L HN 0.158 nan 8.230 nan 0.000 0.439 259 I N 1.235 121.813 120.570 0.014 0.000 2.692 259 I HA -0.064 4.114 4.170 0.013 0.000 0.284 259 I C 1.017 177.135 176.117 0.001 0.000 1.159 259 I CA 0.622 61.927 61.300 0.009 0.000 1.423 259 I CB 0.271 38.283 38.000 0.021 0.000 1.380 259 I HN 0.448 nan 8.210 nan 0.000 0.580 260 N N 2.773 121.471 118.700 -0.003 0.000 2.849 260 N HA -0.240 4.508 4.740 0.013 0.000 0.200 260 N C 0.666 176.169 175.510 -0.012 0.000 1.129 260 N CA 2.075 55.121 53.050 -0.006 0.000 1.320 260 N CB -1.573 36.912 38.487 -0.003 0.000 0.945 260 N HN 0.693 nan 8.380 nan 0.000 0.554 261 T N -1.427 113.119 114.554 -0.014 0.000 3.069 261 T HA 0.282 4.639 4.350 0.013 0.000 0.252 261 T C 0.198 174.884 174.700 -0.024 0.000 1.053 261 T CA 0.463 62.552 62.100 -0.019 0.000 0.964 261 T CB 0.333 69.190 68.868 -0.019 0.000 1.005 261 T HN 0.343 nan 8.240 nan 0.000 0.532 262 K N 1.011 121.400 120.400 -0.019 0.000 2.527 262 K HA 0.639 4.967 4.320 0.013 0.000 0.260 262 K C -2.309 174.280 176.600 -0.017 0.000 0.937 262 K CA -0.866 55.408 56.287 -0.021 0.000 0.826 262 K CB 1.264 33.757 32.500 -0.012 0.000 1.359 262 K HN -0.116 nan 8.250 nan 0.000 0.434 263 L N 2.105 123.314 121.223 -0.023 0.000 2.349 263 L HA 0.542 4.890 4.340 0.013 0.000 0.278 263 L C 0.851 177.713 176.870 -0.014 0.000 0.996 263 L CA 0.583 55.413 54.840 -0.018 0.000 0.825 263 L CB 1.890 43.936 42.059 -0.022 0.000 1.243 263 L HN 0.844 nan 8.230 nan 0.000 0.412 264 G N 1.810 110.612 108.800 0.004 0.000 2.143 264 G HA2 -0.239 3.729 3.960 0.013 0.000 0.248 264 G HA3 -0.239 3.729 3.960 0.013 0.000 0.248 264 G C 0.338 175.217 174.900 -0.035 0.000 0.991 264 G CA -0.088 45.020 45.100 0.014 0.000 0.689 264 G HN 0.362 nan 8.290 nan 0.000 0.522 265 K N 0.917 121.292 120.400 -0.041 0.000 2.954 265 K HA 0.275 4.602 4.320 0.013 0.000 0.171 265 K C 0.343 176.887 176.600 -0.092 0.000 1.079 265 K CA -0.378 55.841 56.287 -0.114 0.000 0.908 265 K CB 0.192 32.664 32.500 -0.047 0.000 1.142 265 K HN 0.822 nan 8.250 nan 0.000 0.613 266 H N -1.985 117.079 119.070 -0.009 0.000 2.547 266 H HA 0.497 5.060 4.556 0.012 0.000 0.362 266 H C 0.103 175.441 175.328 0.016 0.000 1.181 266 H CA -0.857 55.185 56.048 -0.009 0.000 1.376 266 H CB 0.659 30.398 29.762 -0.037 0.000 1.488 266 H HN -0.151 nan 8.280 nan 0.000 0.583 267 V N 2.199 122.197 119.914 0.140 0.000 2.483 267 V HA 0.321 4.448 4.120 0.013 0.000 0.295 267 V C 0.353 176.525 176.094 0.129 0.000 1.035 267 V CA -0.672 61.686 62.300 0.098 0.000 0.896 267 V CB 1.566 33.428 31.823 0.064 0.000 0.986 267 V HN 1.017 nan 8.190 nan 0.000 0.447 271 G N 0.787 109.597 108.800 0.018 0.000 2.400 271 G HA2 0.738 4.706 3.960 0.013 0.000 0.301 271 G HA3 0.738 4.706 3.960 0.013 0.000 0.301 271 G C -0.187 174.543 174.900 -0.283 0.000 1.154 271 G CA -0.126 44.902 45.100 -0.121 0.000 0.852 271 G HN 0.673 nan 8.290 nan 0.000 0.511 272 G N -1.171 107.202 108.800 -0.712 0.000 2.760 272 G HA2 0.542 4.509 3.960 0.013 0.000 0.296 272 G HA3 0.542 4.509 3.960 0.013 0.000 0.296 272 G C -1.762 172.757 174.900 -0.635 0.000 1.427 272 G CA -0.366 44.236 45.100 -0.829 0.000 1.109 272 G HN 1.170 nan 8.290 nan 0.000 0.553 273 V N 4.643 124.463 119.914 -0.157 0.000 2.444 273 V HA 0.751 4.879 4.120 0.013 0.000 0.294 273 V C -0.531 175.632 176.094 0.115 0.000 1.022 273 V CA -0.986 61.320 62.300 0.010 0.000 0.850 273 V CB 1.055 32.880 31.823 0.004 0.000 0.992 273 V HN 0.780 nan 8.190 nan 0.000 0.426 274 I N 5.237 125.926 120.570 0.198 0.000 2.354 274 I HA 0.542 4.720 4.170 0.013 0.000 0.292 274 I C -0.730 175.453 176.117 0.110 0.000 0.989 274 I CA -0.430 60.970 61.300 0.167 0.000 1.188 274 I CB 1.597 39.722 38.000 0.208 0.000 1.342 274 I HN 0.614 nan 8.210 nan 0.000 0.457 275 D N 7.119 127.561 120.400 0.070 0.000 2.365 275 D HA 0.217 4.865 4.640 0.013 0.000 0.237 275 D C 1.146 177.469 176.300 0.038 0.000 1.190 275 D CA -0.147 53.883 54.000 0.050 0.000 0.867 275 D CB 1.057 41.877 40.800 0.033 0.000 1.050 275 D HN 0.559 nan 8.370 nan 0.000 0.491 276 L N 2.861 124.108 121.223 0.040 0.000 2.079 276 L HA -0.155 4.193 4.340 0.013 0.000 0.210 276 L C 2.027 178.905 176.870 0.013 0.000 1.081 276 L CA 0.878 55.733 54.840 0.025 0.000 0.752 276 L CB -0.278 41.796 42.059 0.025 0.000 0.896 276 L HN 0.384 nan 8.230 nan 0.000 0.433 277 E N 1.314 121.524 120.200 0.016 0.000 2.072 277 E HA -0.184 4.174 4.350 0.013 0.000 0.190 277 E C 1.763 178.366 176.600 0.006 0.000 0.982 277 E CA 1.368 57.774 56.400 0.010 0.000 0.803 277 E CB -0.088 29.619 29.700 0.012 0.000 0.755 277 E HN 0.632 nan 8.360 nan 0.000 0.453 278 K N 0.230 120.634 120.400 0.007 0.000 2.399 278 K HA 0.158 4.486 4.320 0.013 0.000 0.204 278 K C -0.090 176.508 176.600 -0.003 0.000 1.023 278 K CA -0.192 56.096 56.287 0.002 0.000 1.127 278 K CB 0.197 32.699 32.500 0.003 0.000 0.856 278 K HN -0.241 nan 8.250 nan 0.000 0.514 279 N N 1.154 119.852 118.700 -0.003 0.000 2.721 279 N HA -0.178 4.570 4.740 0.013 0.000 0.249 279 N C -1.184 174.316 175.510 -0.017 0.000 1.072 279 N CA 1.492 54.533 53.050 -0.013 0.000 0.710 279 N CB -1.901 36.572 38.487 -0.023 0.000 0.993 279 N HN 0.684 nan 8.380 nan 0.000 0.547 280 S N -1.090 114.610 115.700 0.001 0.000 2.454 280 S HA 0.685 5.163 4.470 0.013 0.000 0.306 280 S C -0.415 174.206 174.600 0.034 0.000 1.100 280 S CA -1.012 57.192 58.200 0.007 0.000 1.087 280 S CB 2.683 65.887 63.200 0.007 0.000 1.019 280 S HN 0.236 nan 8.310 nan 0.000 0.480 281 L N 3.175 124.427 121.223 0.049 0.000 2.298 281 L HA 0.570 4.918 4.340 0.013 0.000 0.284 281 L C -0.542 176.406 176.870 0.130 0.000 1.013 281 L CA 0.002 54.912 54.840 0.117 0.000 0.824 281 L CB 1.417 43.561 42.059 0.142 0.000 1.221 281 L HN 0.879 nan 8.230 nan 0.000 0.418 282 T N 5.790 120.391 114.554 0.078 0.000 2.781 282 T HA 0.398 4.755 4.350 0.013 0.000 0.305 282 T C -0.604 174.085 174.700 -0.018 0.000 1.001 282 T CA -0.060 62.022 62.100 -0.030 0.000 0.950 282 T CB -0.334 68.499 68.868 -0.058 0.000 0.955 282 T HN 0.438 nan 8.240 nan 0.000 0.471 283 Y N 0.970 121.279 120.300 0.015 0.000 2.352 283 Y HA 0.728 5.285 4.550 0.012 0.000 0.326 283 Y C 0.167 176.073 175.900 0.010 0.000 1.166 283 Y CA -1.446 56.657 58.100 0.005 0.000 1.182 283 Y CB 1.145 39.645 38.460 0.067 0.000 1.216 283 Y HN 0.488 nan 8.280 nan 0.000 0.474 284 S N 4.863 120.639 115.700 0.126 0.000 2.775 284 S HA 0.582 5.059 4.470 0.013 0.000 0.277 284 S C -0.965 173.716 174.600 0.134 0.000 1.156 284 S CA -0.805 57.450 58.200 0.091 0.000 1.081 284 S CB -0.099 63.105 63.200 0.007 0.000 1.054 284 S HN 1.033 nan 8.310 nan 0.000 0.482 285 I N 0.906 121.595 120.570 0.198 0.000 2.359 285 I HA 0.887 5.064 4.170 0.013 0.000 0.294 285 I C 0.634 176.865 176.117 0.190 0.000 0.987 285 I CA -0.816 60.592 61.300 0.181 0.000 1.225 285 I CB 1.553 39.674 38.000 0.201 0.000 1.366 285 I HN 0.660 nan 8.210 nan 0.000 0.466 286 G N 3.915 112.815 108.800 0.167 0.000 2.833 286 G HA2 0.425 4.393 3.960 0.013 0.000 0.214 286 G HA3 0.425 4.393 3.960 0.013 0.000 0.214 286 G C 0.460 175.458 174.900 0.163 0.000 1.075 286 G CA 0.199 45.443 45.100 0.240 0.000 0.799 286 G HN 0.855 nan 8.290 nan 0.000 0.541 287 G N -1.130 107.735 108.800 0.108 0.000 2.491 287 G HA2 0.469 4.437 3.960 0.013 0.000 0.327 287 G HA3 0.469 4.437 3.960 0.013 0.000 0.327 287 G C -0.175 174.785 174.900 0.099 0.000 1.189 287 G CA -0.609 44.507 45.100 0.026 0.000 0.956 287 G HN 0.359 nan 8.290 nan 0.000 0.491 288 H N -0.163 118.980 119.070 0.121 0.000 2.526 288 H HA 0.104 4.667 4.556 0.012 0.000 0.274 288 H C 1.117 176.503 175.328 0.097 0.000 0.999 288 H CA -0.975 55.130 56.048 0.096 0.000 1.157 288 H CB 0.208 30.019 29.762 0.082 0.000 1.407 288 H HN 0.223 nan 8.280 nan 0.000 0.568 289 L N 0.041 121.385 121.223 0.202 0.000 2.479 289 L HA 0.258 4.605 4.340 0.013 0.000 0.270 289 L C -2.479 174.489 176.870 0.163 0.000 1.236 289 L CA -2.240 52.703 54.840 0.172 0.000 0.823 289 L CB -0.786 41.370 42.059 0.163 0.000 1.098 289 L HN -0.141 nan 8.230 nan 0.000 0.500 290 P HA 0.109 nan 4.420 nan 0.000 0.258 290 P C 0.024 177.432 177.300 0.179 0.000 1.172 290 P CA 0.144 63.339 63.100 0.159 0.000 0.762 290 P CB 0.206 32.016 31.700 0.183 0.000 0.764 291 L N 6.068 127.381 121.223 0.150 0.000 2.503 291 L HA 0.024 4.371 4.340 0.013 0.000 0.287 291 L C -1.666 175.316 176.870 0.187 0.000 1.252 291 L CA -1.403 53.530 54.840 0.156 0.000 0.835 291 L CB -0.627 41.519 42.059 0.145 0.000 1.099 291 L HN 0.252 nan 8.230 nan 0.000 0.516 292 P HA 0.051 nan 4.420 nan 0.000 0.271 292 P C -0.826 176.569 177.300 0.158 0.000 1.216 292 P CA -0.175 63.007 63.100 0.137 0.000 0.776 292 P CB 0.669 32.432 31.700 0.105 0.000 0.881 293 V N 5.339 125.358 119.914 0.175 0.000 2.334 293 V HA 0.147 4.274 4.120 0.013 0.000 0.267 293 V C 0.612 176.776 176.094 0.118 0.000 1.040 293 V CA -0.355 62.051 62.300 0.177 0.000 0.866 293 V CB -0.002 31.983 31.823 0.270 0.000 1.019 293 V HN 0.399 nan 8.190 nan 0.000 0.468 294 L N 4.726 126.017 121.223 0.114 0.000 2.473 294 L HA 0.389 4.736 4.340 0.013 0.000 0.268 294 L C -0.375 176.395 176.870 -0.165 0.000 1.215 294 L CA 0.310 55.216 54.840 0.110 0.000 0.823 294 L CB 0.307 42.611 42.059 0.408 0.000 1.099 294 L HN 0.502 nan 8.230 nan 0.000 0.483 295 F N 1.935 121.363 119.950 -0.871 0.000 2.561 295 F HA 0.703 5.237 4.527 0.012 0.000 0.313 295 F C -0.553 174.839 175.800 -0.680 0.000 1.126 295 F CA -0.451 57.169 58.000 -0.633 0.000 0.918 295 F CB 1.760 40.454 39.000 -0.511 0.000 1.199 295 F HN 0.196 nan 8.300 nan 0.000 0.444 300 A N 0.572 123.235 122.820 -0.262 0.000 2.486 300 A HA 1.077 5.404 4.320 0.013 0.000 0.289 300 A C -0.591 176.928 177.584 -0.109 0.000 1.176 300 A CA -0.178 51.728 52.037 -0.219 0.000 0.757 300 A CB 2.297 21.163 19.000 -0.222 0.000 1.337 300 A HN 0.818 nan 8.150 nan 0.000 0.423 301 G N -1.426 107.338 108.800 -0.060 0.000 2.556 301 G HA2 0.580 4.548 3.960 0.013 0.000 0.294 301 G HA3 0.580 4.548 3.960 0.013 0.000 0.294 301 G C -0.939 173.945 174.900 -0.028 0.000 1.516 301 G CA -0.177 44.878 45.100 -0.075 0.000 0.824 301 G HN 1.765 nan 8.290 nan 0.000 0.535 302 Y N 0.429 120.745 120.300 0.027 0.000 2.357 302 Y HA 0.653 5.211 4.550 0.014 0.000 0.340 302 Y C 0.233 176.129 175.900 -0.006 0.000 1.260 302 Y CA -1.395 56.720 58.100 0.025 0.000 1.425 302 Y CB 0.506 38.983 38.460 0.029 0.000 1.326 302 Y HN 0.618 nan 8.280 nan 0.000 0.580 303 L N -0.262 121.087 121.223 0.210 0.000 2.295 303 L HA 0.750 5.098 4.340 0.013 0.000 0.285 303 L C -0.010 177.029 176.870 0.282 0.000 1.035 303 L CA -1.325 53.530 54.840 0.024 0.000 0.806 303 L CB 0.238 42.079 42.059 -0.364 0.000 1.214 303 L HN 0.885 nan 8.230 nan 0.000 0.426 304 E N 1.854 122.233 120.200 0.299 0.000 2.480 304 E HA 0.516 4.874 4.350 0.013 0.000 0.258 304 E C 0.438 177.201 176.600 0.272 0.000 0.984 304 E CA 0.386 57.000 56.400 0.356 0.000 0.930 304 E CB -0.179 29.700 29.700 0.298 0.000 0.936 304 E HN 1.501 nan 8.360 nan 0.000 0.466 312 L N -0.579 120.604 121.223 -0.067 0.000 2.554 312 L HA 0.659 5.006 4.340 0.013 0.000 0.225 312 L C 0.422 177.155 176.870 -0.227 0.000 1.104 312 L CA -0.185 54.546 54.840 -0.182 0.000 0.866 312 L CB -0.559 41.269 42.059 -0.385 0.000 1.047 312 L HN 0.255 nan 8.230 nan 0.000 0.468 313 F N 1.382 121.330 119.950 -0.004 0.000 2.378 313 F HA 0.453 4.980 4.527 0.000 0.000 0.319 313 F C 2.027 177.824 175.800 -0.004 0.000 1.155 313 F CA 0.364 58.355 58.000 -0.016 0.000 1.157 313 F CB 0.195 39.168 39.000 -0.044 0.000 1.252 313 F HN 0.033 nan 8.300 nan 0.000 0.550 314 D N -0.375 120.156 120.400 0.219 0.000 2.269 314 D HA -0.064 4.584 4.640 0.013 0.000 0.208 314 D C 0.368 176.714 176.300 0.076 0.000 0.963 314 D CA 0.733 54.802 54.000 0.115 0.000 0.864 314 D CB -0.588 40.264 40.800 0.086 0.000 0.936 314 D HN 0.440 nan 8.370 nan 0.000 0.505 315 D N -0.711 119.725 120.400 0.060 0.000 2.419 315 D HA 0.441 5.088 4.640 0.013 0.000 0.236 315 D C 0.080 176.330 176.300 -0.083 0.000 1.165 315 D CA 0.485 54.467 54.000 -0.030 0.000 0.882 315 D CB 1.345 42.091 40.800 -0.091 0.000 1.201 315 D HN 0.335 nan 8.370 nan 0.000 0.443 316 A N 0.585 123.343 122.820 -0.102 0.000 3.204 316 A HA 0.331 4.659 4.320 0.013 0.000 0.327 316 A C 0.664 178.145 177.584 -0.172 0.000 0.998 316 A CA -0.583 51.382 52.037 -0.121 0.000 0.891 316 A CB -0.219 18.808 19.000 0.045 0.000 1.061 316 A HN 0.462 nan 8.150 nan 0.000 0.478 317 T N -2.331 112.010 114.554 -0.355 0.000 3.186 317 T HA 0.269 4.627 4.350 0.013 0.000 0.257 317 T C 0.002 174.605 174.700 -0.162 0.000 1.029 317 T CA -0.174 61.801 62.100 -0.208 0.000 0.916 317 T CB -0.868 67.896 68.868 -0.173 0.000 1.041 317 T HN 0.316 nan 8.240 nan 0.000 0.562 318 Y N 2.298 122.619 120.300 0.034 0.000 2.610 318 Y HA 0.458 5.015 4.550 0.012 0.000 0.332 318 Y C 0.544 176.457 175.900 0.023 0.000 1.201 318 Y CA -0.503 57.617 58.100 0.034 0.000 1.465 318 Y CB 0.170 38.649 38.460 0.031 0.000 1.283 318 Y HN 0.224 nan 8.280 nan 0.000 0.563 325 L N 2.231 123.373 121.223 -0.135 0.000 2.381 325 L HA 0.658 5.006 4.340 0.013 0.000 0.268 325 L C -2.504 174.271 176.870 -0.158 0.000 0.997 325 L CA -1.532 53.158 54.840 -0.248 0.000 0.818 325 L CB 1.673 43.570 42.059 -0.270 0.000 1.310 325 L HN 0.308 nan 8.230 nan 0.000 0.416 326 P HA 0.316 nan 4.420 nan 0.000 0.272 326 P C -2.196 175.119 177.300 0.025 0.000 1.230 326 P CA -0.979 62.117 63.100 -0.007 0.000 0.788 326 P CB 0.101 31.869 31.700 0.113 0.000 0.949 327 P HA -0.095 nan 4.420 nan 0.000 0.215 327 P C 0.277 177.601 177.300 0.039 0.000 1.153 327 P CA 1.434 64.548 63.100 0.022 0.000 0.853 327 P CB 0.192 31.902 31.700 0.017 0.000 0.788 328 S N -1.470 114.274 115.700 0.074 0.000 2.498 328 S HA 0.649 5.127 4.470 0.013 0.000 0.317 328 S C -1.229 173.484 174.600 0.187 0.000 1.090 328 S CA -0.630 57.617 58.200 0.079 0.000 1.089 328 S CB -0.225 63.001 63.200 0.043 0.000 0.997 328 S HN -0.088 nan 8.310 nan 0.000 0.470 329 F N 2.525 122.449 119.950 -0.044 0.000 2.713 329 F HA 0.637 5.172 4.527 0.012 0.000 0.311 329 F C -1.085 174.662 175.800 -0.089 0.000 1.141 329 F CA -0.343 57.642 58.000 -0.025 0.000 0.939 329 F CB 1.892 40.873 39.000 -0.031 0.000 1.325 329 F HN 0.446 nan 8.300 nan 0.000 0.453 330 S N 3.589 118.934 115.700 -0.592 0.000 2.387 330 S HA 0.350 4.828 4.470 0.013 0.000 0.211 330 S C -1.762 172.626 174.600 -0.354 0.000 1.055 330 S CA -0.389 57.575 58.200 -0.394 0.000 1.133 330 S CB 0.955 63.852 63.200 -0.506 0.000 1.235 330 S HN 0.581 nan 8.310 nan 0.000 0.425 331 L N 2.917 124.089 121.223 -0.086 0.000 2.371 331 L HA 0.724 5.072 4.340 0.013 0.000 0.272 331 L C -0.275 176.505 176.870 -0.149 0.000 1.124 331 L CA 0.603 55.452 54.840 0.014 0.000 0.816 331 L CB 1.082 43.243 42.059 0.171 0.000 1.129 331 L HN 0.523 nan 8.230 nan 0.000 0.448 332 S N 5.274 120.899 115.700 -0.125 0.000 2.614 332 S HA 0.650 5.128 4.470 0.013 0.000 0.288 332 S C -0.751 173.614 174.600 -0.391 0.000 1.137 332 S CA -0.616 57.397 58.200 -0.311 0.000 0.992 332 S CB 1.210 64.228 63.200 -0.304 0.000 1.026 332 S HN 0.506 nan 8.310 nan 0.000 0.486 333 L N 3.070 124.023 121.223 -0.450 0.000 2.343 333 L HA 0.695 5.043 4.340 0.013 0.000 0.275 333 L C -0.949 175.594 176.870 -0.546 0.000 1.056 333 L CA -0.518 54.153 54.840 -0.282 0.000 0.804 333 L CB 0.690 42.727 42.059 -0.038 0.000 1.203 333 L HN 0.563 nan 8.230 nan 0.000 0.440 334 F N -0.421 119.591 119.950 0.103 0.000 2.603 334 F HA 0.429 4.964 4.527 0.012 0.000 0.317 334 F C 0.536 176.396 175.800 0.100 0.000 1.066 334 F CA -0.601 57.457 58.000 0.096 0.000 0.941 334 F CB 2.286 41.343 39.000 0.094 0.000 1.291 334 F HN 0.441 nan 8.300 nan 0.000 0.472 335 S N -0.060 115.835 115.700 0.325 0.000 2.632 335 S HA 0.126 4.603 4.470 0.013 0.000 0.267 335 S C 0.624 175.335 174.600 0.184 0.000 1.193 335 S CA -0.354 57.973 58.200 0.211 0.000 1.003 335 S CB 0.524 63.828 63.200 0.173 0.000 1.073 335 S HN 0.642 nan 8.310 nan 0.000 0.553 336 D N 0.513 121.000 120.400 0.146 0.000 2.277 336 D HA 0.166 4.814 4.640 0.013 0.000 0.208 336 D C 0.846 177.204 176.300 0.097 0.000 0.962 336 D CA 0.507 54.581 54.000 0.124 0.000 0.865 336 D CB -0.716 40.157 40.800 0.121 0.000 0.939 336 D HN 0.527 nan 8.370 nan 0.000 0.510 337 G N 0.432 109.287 108.800 0.093 0.000 2.403 337 G HA2 0.462 4.429 3.960 0.013 0.000 0.259 337 G HA3 0.462 4.429 3.960 0.013 0.000 0.259 337 G C -0.482 174.445 174.900 0.044 0.000 1.244 337 G CA -0.192 44.947 45.100 0.064 0.000 0.849 337 G HN -0.005 nan 8.290 nan 0.000 0.532 338 I N 2.293 122.873 120.570 0.017 0.000 2.548 338 I HA 0.235 4.413 4.170 0.013 0.000 0.287 338 I C -0.880 175.219 176.117 -0.029 0.000 1.103 338 I CA -0.456 60.832 61.300 -0.020 0.000 1.049 338 I CB 2.253 40.232 38.000 -0.036 0.000 1.232 338 I HN 0.108 nan 8.210 nan 0.000 0.429 339 L N 5.978 127.174 121.223 -0.045 0.000 2.324 339 L HA 0.420 4.767 4.340 0.013 0.000 0.274 339 L C -0.064 176.741 176.870 -0.109 0.000 1.012 339 L CA -0.146 54.661 54.840 -0.055 0.000 0.859 339 L CB 1.212 43.253 42.059 -0.030 0.000 1.224 339 L HN 0.557 nan 8.230 nan 0.000 0.429 340 D N 1.289 121.629 120.400 -0.100 0.000 2.369 340 D HA -0.011 4.636 4.640 0.013 0.000 0.211 340 D C 1.463 177.696 176.300 -0.111 0.000 1.077 340 D CA -0.030 53.895 54.000 -0.125 0.000 0.842 340 D CB 0.785 41.526 40.800 -0.098 0.000 0.947 340 D HN 0.220 nan 8.370 nan 0.000 0.509 341 V N 0.662 120.523 119.914 -0.088 0.000 4.075 341 V HA -0.294 3.834 4.120 0.013 0.000 0.218 341 V C -0.384 175.675 176.094 -0.058 0.000 0.527 341 V CA 0.848 63.106 62.300 -0.068 0.000 0.911 341 V CB -1.103 30.674 31.823 -0.077 0.000 0.963 341 V HN 0.210 nan 8.190 nan 0.000 1.147 342 L N 0.731 121.921 121.223 -0.054 0.000 2.301 342 L HA 0.565 4.912 4.340 0.013 0.000 0.264 342 L C -0.236 176.615 176.870 -0.032 0.000 1.016 342 L CA -1.190 53.624 54.840 -0.044 0.000 0.821 342 L CB 1.477 43.506 42.059 -0.049 0.000 1.346 342 L HN 0.079 nan 8.230 nan 0.000 0.429 343 P HA 0.016 nan 4.420 nan 0.000 0.220 343 P C 0.737 178.027 177.300 -0.018 0.000 1.152 343 P CA 0.269 63.357 63.100 -0.020 0.000 0.812 343 P CB 0.042 31.731 31.700 -0.017 0.000 0.792 349 E N 2.041 122.239 120.200 -0.002 0.000 2.107 349 E HA -0.065 4.293 4.350 0.013 0.000 0.191 349 E C 2.129 178.726 176.600 -0.004 0.000 0.982 349 E CA 1.361 57.758 56.400 -0.005 0.000 0.809 349 E CB -0.134 29.561 29.700 -0.007 0.000 0.756 349 E HN 0.351 nan 8.360 nan 0.000 0.459 350 K N 0.809 121.206 120.400 -0.005 0.000 2.217 350 K HA 0.031 4.358 4.320 0.013 0.000 0.202 350 K C 2.070 178.664 176.600 -0.011 0.000 1.051 350 K CA 1.532 57.814 56.287 -0.007 0.000 0.952 350 K CB -1.206 31.288 32.500 -0.009 0.000 0.736 350 K HN 0.482 nan 8.250 nan 0.000 0.453 351 E N -0.093 120.100 120.200 -0.011 0.000 2.481 351 E HA 0.492 4.849 4.350 0.013 0.000 0.195 351 E C 1.956 178.549 176.600 -0.012 0.000 1.047 351 E CA 0.917 57.306 56.400 -0.017 0.000 0.867 351 E CB -0.278 29.413 29.700 -0.015 0.000 0.858 351 E HN 0.755 nan 8.360 nan 0.000 0.513 352 A N -0.143 122.676 122.820 -0.002 0.000 2.169 352 A HA 0.281 4.608 4.320 0.013 0.000 0.210 352 A C 2.189 179.784 177.584 0.019 0.000 1.168 352 A CA 1.146 53.188 52.037 0.010 0.000 0.813 352 A CB 0.271 19.275 19.000 0.007 0.000 0.861 352 A HN 0.304 nan 8.150 nan 0.000 0.481 353 S N -0.428 115.280 115.700 0.012 0.000 2.556 353 S HA 0.106 4.584 4.470 0.013 0.000 0.216 353 S C 1.403 176.008 174.600 0.008 0.000 0.970 353 S CA 0.164 58.378 58.200 0.023 0.000 0.912 353 S CB 0.130 63.342 63.200 0.019 0.000 0.790 353 S HN 0.390 nan 8.310 nan 0.000 0.504 354 L N 2.582 123.799 121.223 -0.010 0.000 2.168 354 L HA 0.244 4.591 4.340 0.013 0.000 0.203 354 L C -1.448 175.398 176.870 -0.039 0.000 1.078 354 L CA 1.099 55.921 54.840 -0.029 0.000 0.780 354 L CB -1.309 40.723 42.059 -0.045 0.000 0.939 354 L HN 0.013 nan 8.230 nan 0.000 0.451 355 P HA -0.233 nan 4.420 nan 0.000 0.216 355 P C 1.270 178.570 177.300 -0.000 0.000 1.153 355 P CA 1.960 65.018 63.100 -0.069 0.000 0.858 355 P CB -0.141 31.524 31.700 -0.059 0.000 0.789 356 E N -0.842 119.378 120.200 0.033 0.000 2.153 356 E HA -0.230 4.128 4.350 0.013 0.000 0.194 356 E C 2.249 178.843 176.600 -0.010 0.000 0.988 356 E CA 1.413 57.835 56.400 0.037 0.000 0.811 356 E CB -1.131 28.600 29.700 0.051 0.000 0.746 356 E HN 0.225 nan 8.360 nan 0.000 0.466 357 Q N 1.542 121.331 119.800 -0.018 0.000 2.062 357 Q HA 0.061 4.408 4.340 0.013 0.000 0.196 357 Q C 2.438 178.418 176.000 -0.032 0.000 0.967 357 Q CA 1.438 57.220 55.803 -0.035 0.000 0.832 357 Q CB -0.923 27.796 28.738 -0.031 0.000 0.899 357 Q HN 0.232 nan 8.270 nan 0.000 0.442 358 V N 1.005 120.900 119.914 -0.032 0.000 2.407 358 V HA -0.171 3.956 4.120 0.013 0.000 0.248 358 V C 2.810 178.919 176.094 0.025 0.000 1.055 358 V CA 1.706 63.988 62.300 -0.031 0.000 1.049 358 V CB -0.948 30.828 31.823 -0.079 0.000 0.662 358 V HN 0.729 nan 8.190 nan 0.000 0.455 359 A N -0.183 122.671 122.820 0.056 0.000 1.930 359 A HA -0.027 4.301 4.320 0.013 0.000 0.217 359 A C 2.383 180.102 177.584 0.224 0.000 1.175 359 A CA 1.877 54.019 52.037 0.174 0.000 0.627 359 A CB -0.572 18.568 19.000 0.234 0.000 0.815 359 A HN 0.537 nan 8.150 nan 0.000 0.443 360 A N 0.039 122.871 122.820 0.019 0.000 1.832 360 A HA 0.230 4.558 4.320 0.013 0.000 0.214 360 A C 2.517 180.108 177.584 0.010 0.000 1.200 360 A CA 1.952 53.884 52.037 -0.175 0.000 0.610 360 A CB -1.277 17.551 19.000 -0.286 0.000 0.842 360 A HN 1.121 nan 8.150 nan 0.000 0.444 361 A N -0.474 122.346 122.820 -0.000 0.000 2.076 361 A HA 0.269 4.597 4.320 0.013 0.000 0.220 361 A C 1.486 179.112 177.584 0.070 0.000 1.160 361 A CA 1.456 53.506 52.037 0.022 0.000 0.653 361 A CB -1.167 17.831 19.000 -0.003 0.000 0.801 361 A HN 0.865 nan 8.150 nan 0.000 0.455 362 G N -1.501 107.364 108.800 0.108 0.000 2.462 362 G HA2 0.470 4.438 3.960 0.013 0.000 0.319 362 G HA3 0.470 4.438 3.960 0.013 0.000 0.319 362 G C 0.378 175.376 174.900 0.163 0.000 1.171 362 G CA -0.118 45.056 45.100 0.124 0.000 0.920 362 G HN 0.654 nan 8.290 nan 0.000 0.499 363 G N -0.530 108.329 108.800 0.099 0.000 2.254 363 G HA2 0.282 4.250 3.960 0.013 0.000 0.253 363 G HA3 0.282 4.250 3.960 0.013 0.000 0.253 363 G C 1.056 175.932 174.900 -0.039 0.000 1.246 363 G CA 0.525 45.639 45.100 0.023 0.000 0.946 363 G HN 0.666 nan 8.290 nan 0.000 0.474 364 T N 2.302 116.697 114.554 -0.265 0.000 2.929 364 T HA -0.111 4.247 4.350 0.013 0.000 0.271 364 T C 1.313 175.831 174.700 -0.302 0.000 1.085 364 T CA 0.465 62.267 62.100 -0.496 0.000 1.125 364 T CB -0.341 67.642 68.868 -1.474 0.000 0.874 364 T HN 0.301 nan 8.240 nan 0.000 0.494 365 L N 1.414 122.497 121.223 -0.234 0.000 2.453 365 L HA 0.306 4.653 4.340 0.013 0.000 0.261 365 L C 1.455 178.250 176.870 -0.125 0.000 1.179 365 L CA 0.152 54.880 54.840 -0.186 0.000 0.813 365 L CB 0.818 42.780 42.059 -0.162 0.000 1.110 365 L HN -0.030 nan 8.230 nan 0.000 0.466 366 D N 1.557 121.879 120.400 -0.130 0.000 2.221 366 D HA -0.137 4.511 4.640 0.013 0.000 0.204 366 D C 1.790 178.022 176.300 -0.114 0.000 0.982 366 D CA 1.474 55.405 54.000 -0.114 0.000 0.857 366 D CB -0.067 40.664 40.800 -0.114 0.000 0.934 366 D HN 0.780 nan 8.370 nan 0.000 0.475 367 G N 0.528 109.268 108.800 -0.098 0.000 2.505 367 G HA2 -0.289 3.679 3.960 0.013 0.000 0.220 367 G HA3 -0.289 3.679 3.960 0.013 0.000 0.220 367 G C 1.514 176.366 174.900 -0.079 0.000 1.145 367 G CA 1.175 46.227 45.100 -0.080 0.000 0.761 367 G HN 0.428 nan 8.290 nan 0.000 0.571 368 L N 1.026 122.211 121.223 -0.064 0.000 2.179 368 L HA 0.270 4.617 4.340 0.013 0.000 0.208 368 L C 3.122 179.845 176.870 -0.245 0.000 1.096 368 L CA 2.178 57.005 54.840 -0.021 0.000 0.779 368 L CB -0.760 41.359 42.059 0.100 0.000 0.922 368 L HN 0.261 nan 8.230 nan 0.000 0.443 369 R N -0.323 119.978 120.500 -0.331 0.000 2.148 369 R HA -0.087 4.261 4.340 0.013 0.000 0.227 369 R C 1.993 177.942 176.300 -0.585 0.000 1.103 369 R CA 1.689 57.394 56.100 -0.660 0.000 0.983 369 R CB -1.405 28.740 30.300 -0.257 0.000 0.874 369 R HN 0.711 nan 8.270 nan 0.000 0.451 370 Q N -0.284 119.329 119.800 -0.310 0.000 2.119 370 Q HA -0.024 4.324 4.340 0.013 0.000 0.201 370 Q C 2.289 178.182 176.000 -0.178 0.000 0.972 370 Q CA 1.357 57.043 55.803 -0.196 0.000 0.847 370 Q CB -0.293 28.376 28.738 -0.115 0.000 0.903 370 Q HN 0.397 nan 8.270 nan 0.000 0.433 371 V N 0.817 120.628 119.914 -0.171 0.000 2.358 371 V HA -0.117 4.011 4.120 0.013 0.000 0.246 371 V C 0.741 176.845 176.094 0.016 0.000 1.047 371 V CA 1.446 63.720 62.300 -0.043 0.000 1.035 371 V CB -0.111 31.739 31.823 0.046 0.000 0.658 371 V HN 0.302 nan 8.190 nan 0.000 0.452 382 D N 0.963 121.334 120.400 -0.048 0.000 2.457 382 D HA 0.299 4.946 4.640 0.013 0.000 0.240 382 D C -0.822 175.446 176.300 -0.053 0.000 1.041 382 D CA -0.191 53.793 54.000 -0.026 0.000 0.861 382 D CB 1.879 42.719 40.800 0.067 0.000 1.394 382 D HN -0.108 nan 8.370 nan 0.000 0.473 383 D N 0.907 121.281 120.400 -0.044 0.000 2.423 383 D HA 0.341 4.988 4.640 0.013 0.000 0.238 383 D C 0.400 176.728 176.300 0.046 0.000 1.142 383 D CA 0.222 54.218 54.000 -0.007 0.000 0.884 383 D CB 0.603 41.422 40.800 0.032 0.000 1.199 383 D HN 0.402 nan 8.370 nan 0.000 0.438 384 I N -0.852 119.750 120.570 0.053 0.000 2.498 384 I HA 0.758 4.935 4.170 0.013 0.000 0.290 384 I C -0.300 175.881 176.117 0.106 0.000 1.032 384 I CA -0.932 60.424 61.300 0.093 0.000 1.073 384 I CB 1.404 39.461 38.000 0.095 0.000 1.251 384 I HN 0.623 nan 8.210 nan 0.000 0.426 385 A N 4.713 127.616 122.820 0.138 0.000 2.520 385 A HA 0.996 5.323 4.320 0.013 0.000 0.298 385 A C -1.289 176.387 177.584 0.154 0.000 1.051 385 A CA -0.403 51.709 52.037 0.124 0.000 0.690 385 A CB 1.563 20.614 19.000 0.087 0.000 1.281 385 A HN 2.432 nan 8.150 nan 0.000 0.402 386 L N 0.105 121.397 121.223 0.116 0.000 2.431 386 L HA 0.937 5.284 4.340 0.013 0.000 0.266 386 L C -1.157 175.685 176.870 -0.047 0.000 0.978 386 L CA -0.831 54.016 54.840 0.012 0.000 0.822 386 L CB 1.697 43.826 42.059 0.118 0.000 1.310 386 L HN 0.629 nan 8.230 nan 0.000 0.409 387 L N 3.814 124.945 121.223 -0.152 0.000 2.313 387 L HA 0.876 5.224 4.340 0.013 0.000 0.283 387 L C -1.106 175.612 176.870 -0.254 0.000 1.013 387 L CA -0.387 54.393 54.840 -0.100 0.000 0.816 387 L CB 1.968 44.017 42.059 -0.016 0.000 1.236 387 L HN 0.527 nan 8.230 nan 0.000 0.419 388 V N 6.079 125.841 119.914 -0.252 0.000 2.407 388 V HA 0.453 4.581 4.120 0.013 0.000 0.291 388 V C -0.662 175.168 176.094 -0.440 0.000 1.018 388 V CA -0.583 61.523 62.300 -0.323 0.000 0.842 388 V CB 1.374 33.044 31.823 -0.255 0.000 0.996 388 V HN 0.656 nan 8.190 nan 0.000 0.426 389 L N 4.972 125.876 121.223 -0.531 0.000 2.280 389 L HA 0.754 5.102 4.340 0.013 0.000 0.287 389 L C 0.050 176.622 176.870 -0.497 0.000 1.023 389 L CA 0.658 55.054 54.840 -0.739 0.000 0.819 389 L CB 1.394 42.869 42.059 -0.973 0.000 1.212 389 L HN 0.699 nan 8.230 nan 0.000 0.420 390 S N 5.200 120.617 115.700 -0.472 0.000 2.566 390 S HA 0.804 5.282 4.470 0.013 0.000 0.298 390 S C -0.942 173.497 174.600 -0.269 0.000 1.083 390 S CA -0.783 57.220 58.200 -0.328 0.000 0.978 390 S CB 2.166 65.177 63.200 -0.316 0.000 1.073 390 S HN 0.623 nan 8.310 nan 0.000 0.491 391 R N 1.989 122.386 120.500 -0.173 0.000 2.542 391 R HA 0.427 4.775 4.340 0.013 0.000 0.284 391 R C -1.865 174.392 176.300 -0.072 0.000 1.167 391 R CA -0.299 55.730 56.100 -0.119 0.000 1.000 391 R CB 0.497 30.746 30.300 -0.084 0.000 1.229 391 R HN 0.953 nan 8.270 nan 0.000 0.416 392 N N 0.000 118.655 118.700 -0.075 0.000 1.763 392 N HA 0.000 4.748 4.740 0.013 0.000 0.220 392 N CA 0.000 53.020 53.050 -0.051 0.000 0.885 392 N CB 0.000 38.452 38.487 -0.058 0.000 1.341 392 N HN 0.000 nan 8.380 nan 0.000 0.667