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 2xri_1_A DATA FIRST_RESID 130 DATA SEQUENCE NLYFQSMSFP PQRYHYFLVL DFEATCDKXQ IHPQEIIEFP ILKLNGRTME DATA SEQUENCE IESTFHMYVQ PVVHPQLTPF CTELTGIIQA MVDGQPSLQQ VLERVDEWMA DATA SEQUENCE KEGLLDPNVK SIFVTCGDWD LKVMLPGQCQ YLGLPVADYF KQWINLKKAY DATA SEQUENCE SFAMGCWPKN GLLDMNKGLS LQHIGRPHSG IDDCKNIANI MKTLAYRGFI DATA SEQUENCE FKQTSKP 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 130 N HA 0.000 nan 4.740 nan 0.000 0.220 130 N C 0.000 175.693 175.510 0.305 0.000 1.280 130 N CA 0.000 53.255 53.050 0.342 0.000 0.885 130 N CB 0.000 38.630 38.487 0.238 0.000 1.341 131 L N 0.766 122.103 121.223 0.190 0.000 2.263 131 L HA -0.140 4.201 4.340 0.002 0.000 0.216 131 L C 1.828 178.750 176.870 0.086 0.000 1.111 131 L CA 1.557 56.474 54.840 0.128 0.000 0.773 131 L CB -0.491 41.616 42.059 0.081 0.000 0.906 131 L HN 0.367 nan 8.230 nan 0.000 0.439 132 Y N 0.004 120.267 120.300 -0.061 0.000 2.181 132 Y HA -0.327 4.223 4.550 0.000 0.000 0.284 132 Y C 1.830 177.476 175.900 -0.424 0.000 1.179 132 Y CA 1.927 59.861 58.100 -0.277 0.000 1.179 132 Y CB -0.231 37.973 38.460 -0.426 0.000 0.973 132 Y HN 0.078 nan 8.280 nan 0.000 0.519 133 F N -0.805 119.145 119.950 0.001 0.000 2.749 133 F HA 0.062 4.591 4.527 0.003 0.000 0.300 133 F C 2.337 178.017 175.800 -0.200 0.000 1.103 133 F CA 0.420 58.297 58.000 -0.205 0.000 1.342 133 F CB -0.310 38.420 39.000 -0.450 0.000 1.098 133 F HN 0.043 nan 8.300 nan 0.000 0.586 134 Q N 0.153 119.979 119.800 0.044 0.000 2.112 134 Q HA -0.198 4.143 4.340 0.002 0.000 0.206 134 Q C 1.952 177.967 176.000 0.024 0.000 0.987 134 Q CA 2.058 57.899 55.803 0.064 0.000 0.858 134 Q CB -0.079 28.697 28.738 0.062 0.000 0.905 134 Q HN 0.272 nan 8.270 nan 0.000 0.420 135 S N -0.477 115.200 115.700 -0.038 0.000 2.470 135 S HA 0.059 4.530 4.470 0.002 0.000 0.225 135 S C 1.656 176.227 174.600 -0.049 0.000 1.006 135 S CA 0.544 58.719 58.200 -0.043 0.000 0.934 135 S CB 0.067 63.220 63.200 -0.079 0.000 0.778 135 S HN 0.364 nan 8.310 nan 0.000 0.517 136 M N 1.335 120.886 119.600 -0.081 0.000 2.394 136 M HA 0.072 4.553 4.480 0.002 0.000 0.266 136 M C 0.952 177.211 176.300 -0.069 0.000 1.098 136 M CA 0.089 55.343 55.300 -0.078 0.000 1.149 136 M CB -0.115 32.432 32.600 -0.088 0.000 1.369 136 M HN 0.195 nan 8.290 nan 0.000 0.450 137 S N 0.592 116.228 115.700 -0.106 0.000 2.560 137 S HA 0.081 4.552 4.470 0.002 0.000 0.284 137 S C 0.053 174.625 174.600 -0.046 0.000 1.327 137 S CA -0.467 57.576 58.200 -0.262 0.000 1.055 137 S CB -0.443 62.577 63.200 -0.300 0.000 0.868 137 S HN 0.383 nan 8.310 nan 0.000 0.506 138 F N -0.145 119.847 119.950 0.070 0.000 2.667 138 F HA -0.118 4.416 4.527 0.012 0.000 0.250 138 F C -1.748 174.093 175.800 0.069 0.000 1.029 138 F CA 0.179 58.238 58.000 0.098 0.000 0.944 138 F CB -1.918 37.150 39.000 0.112 0.000 0.994 138 F HN 0.522 nan 8.300 nan 0.000 0.842 139 P HA 0.213 nan 4.420 nan 0.000 0.275 139 P C -2.436 174.929 177.300 0.108 0.000 1.266 139 P CA -1.442 61.707 63.100 0.082 0.000 0.793 139 P CB 0.356 32.064 31.700 0.014 0.000 1.074 140 P HA 0.120 nan 4.420 nan 0.000 0.267 140 P C -0.040 177.297 177.300 0.062 0.000 1.205 140 P CA 0.509 63.639 63.100 0.051 0.000 0.765 140 P CB 0.210 31.915 31.700 0.007 0.000 0.828 141 Q N 2.256 122.115 119.800 0.098 0.000 2.240 141 Q HA 0.326 4.667 4.340 0.002 0.000 0.260 141 Q C 1.087 177.098 176.000 0.018 0.000 1.018 141 Q CA -0.632 55.273 55.803 0.169 0.000 0.898 141 Q CB 1.272 30.257 28.738 0.413 0.000 1.301 141 Q HN 0.356 nan 8.270 nan 0.000 0.469 142 R N -0.336 120.172 120.500 0.013 0.000 2.313 142 R HA 0.101 4.442 4.340 0.002 0.000 0.199 142 R C -0.161 175.680 176.300 -0.765 0.000 0.958 142 R CA 0.570 56.463 56.100 -0.345 0.000 1.047 142 R CB 0.308 30.375 30.300 -0.389 0.000 0.955 142 R HN 0.365 nan 8.270 nan 0.000 0.481 143 Y N -1.761 118.394 120.300 -0.242 0.000 2.512 143 Y HA 0.225 4.775 4.550 0.000 0.000 0.348 143 Y C 0.877 176.475 175.900 -0.504 0.000 0.990 143 Y CA -1.005 56.829 58.100 -0.443 0.000 1.033 143 Y CB 1.397 39.431 38.460 -0.710 0.000 1.259 143 Y HN -0.123 nan 8.280 nan 0.000 0.461 144 H N 0.615 119.531 119.070 -0.256 0.000 2.389 144 H HA -0.004 4.553 4.556 0.001 0.000 0.299 144 H C -0.898 173.903 175.328 -0.878 0.000 1.081 144 H CA 1.532 57.273 56.048 -0.512 0.000 1.345 144 H CB 0.232 29.715 29.762 -0.466 0.000 1.393 144 H HN 0.440 nan 8.280 nan 0.000 0.520 145 Y N -1.403 118.831 120.300 -0.110 0.000 2.534 145 Y HA 0.314 4.863 4.550 -0.002 0.000 0.345 145 Y C -1.228 174.398 175.900 -0.457 0.000 1.031 145 Y CA -1.367 56.629 58.100 -0.173 0.000 1.022 145 Y CB 1.245 39.642 38.460 -0.105 0.000 1.292 145 Y HN -0.164 nan 8.280 nan 0.000 0.459 146 F N 2.988 123.007 119.950 0.115 0.000 2.436 146 F HA 0.584 5.111 4.527 -0.001 0.000 0.340 146 F C -0.447 175.318 175.800 -0.059 0.000 1.113 146 F CA -0.792 57.184 58.000 -0.041 0.000 1.022 146 F CB 1.195 40.139 39.000 -0.094 0.000 1.128 146 F HN 0.148 nan 8.300 nan 0.000 0.466 147 L N 4.948 126.149 121.223 -0.036 0.000 2.313 147 L HA 0.428 4.769 4.340 0.002 0.000 0.273 147 L C -0.754 176.110 176.870 -0.009 0.000 1.028 147 L CA -0.789 53.948 54.840 -0.171 0.000 0.871 147 L CB 0.884 42.478 42.059 -0.775 0.000 1.242 147 L HN 0.317 nan 8.230 nan 0.000 0.434 148 V N 4.726 124.690 119.914 0.083 0.000 2.488 148 V HA 0.300 4.421 4.120 0.002 0.000 0.277 148 V C 0.066 176.233 176.094 0.122 0.000 1.046 148 V CA -0.130 62.224 62.300 0.090 0.000 0.986 148 V CB 1.695 33.540 31.823 0.036 0.000 0.989 148 V HN 0.536 nan 8.190 nan 0.000 0.475 149 L N 4.532 125.814 121.223 0.099 0.000 2.431 149 L HA 0.776 5.117 4.340 0.002 0.000 0.266 149 L C -1.472 175.265 176.870 -0.222 0.000 0.978 149 L CA -0.318 54.506 54.840 -0.027 0.000 0.822 149 L CB 2.472 44.541 42.059 0.016 0.000 1.310 149 L HN 0.752 nan 8.230 nan 0.000 0.409 150 D N 3.060 123.291 120.400 -0.282 0.000 2.616 150 D HA 0.395 5.036 4.640 0.002 0.000 0.238 150 D C -1.296 174.875 176.300 -0.215 0.000 1.354 150 D CA -0.269 53.570 54.000 -0.267 0.000 0.970 150 D CB 1.070 41.810 40.800 -0.100 0.000 1.369 150 D HN 0.205 nan 8.370 nan 0.000 0.585 151 F N 1.668 121.551 119.950 -0.110 0.000 2.382 151 F HA 0.408 4.936 4.527 0.002 0.000 0.331 151 F C 1.157 176.950 175.800 -0.013 0.000 1.121 151 F CA -0.384 57.547 58.000 -0.114 0.000 1.183 151 F CB 0.730 39.620 39.000 -0.184 0.000 1.207 151 F HN 0.183 nan 8.300 nan 0.000 0.555 152 E N 0.716 121.064 120.200 0.247 0.000 2.235 152 E HA 0.787 5.138 4.350 0.002 0.000 0.265 152 E C -0.908 175.764 176.600 0.119 0.000 0.940 152 E CA -0.904 55.596 56.400 0.167 0.000 0.819 152 E CB 2.218 32.013 29.700 0.158 0.000 1.206 152 E HN 0.609 nan 8.360 nan 0.000 0.409 153 A N 0.602 123.469 122.820 0.079 0.000 2.556 153 A HA 0.580 4.901 4.320 0.002 0.000 0.294 153 A C -0.218 177.384 177.584 0.030 0.000 1.091 153 A CA -0.682 51.378 52.037 0.039 0.000 0.704 153 A CB 0.910 19.937 19.000 0.045 0.000 1.300 153 A HN 0.602 nan 8.150 nan 0.000 0.406 154 T N -1.150 113.412 114.554 0.013 0.000 2.937 154 T HA 0.440 4.791 4.350 0.002 0.000 0.316 154 T C 0.424 175.112 174.700 -0.020 0.000 1.079 154 T CA 0.488 62.588 62.100 -0.000 0.000 1.131 154 T CB -0.575 68.289 68.868 -0.006 0.000 1.000 154 T HN 2.311 nan 8.240 nan 0.000 0.549 155 C N 0.245 119.535 119.300 -0.016 0.000 3.231 155 C HA 0.866 5.327 4.460 0.002 0.000 0.343 155 C C -1.676 173.320 174.990 0.011 0.000 1.349 155 C CA -0.988 58.022 59.018 -0.014 0.000 1.209 155 C CB 1.203 29.009 27.740 0.110 0.000 1.475 155 C HN 1.108 nan 8.230 nan 0.000 0.460 156 D N -0.037 120.241 120.400 -0.204 0.000 2.692 156 D HA 0.639 5.280 4.640 0.002 0.000 0.303 156 D C -1.508 174.215 176.300 -0.963 0.000 1.278 156 D CA -0.251 53.459 54.000 -0.483 0.000 0.852 156 D CB 2.451 43.071 40.800 -0.301 0.000 1.375 156 D HN 0.951 nan 8.370 nan 0.000 0.453 160 I N -0.402 119.866 120.570 -0.503 0.000 2.648 160 I HA 0.807 4.978 4.170 0.002 0.000 0.304 160 I C -0.731 174.963 176.117 -0.705 0.000 1.009 160 I CA -0.804 60.175 61.300 -0.536 0.000 1.114 160 I CB 2.120 39.723 38.000 -0.663 0.000 1.293 160 I HN 0.585 nan 8.210 nan 0.000 0.449 161 H N 2.448 121.474 119.070 -0.073 0.000 2.894 161 H HA 0.475 5.032 4.556 0.002 0.000 0.367 161 H C -2.595 172.800 175.328 0.111 0.000 1.144 161 H CA -1.269 54.784 56.048 0.008 0.000 1.180 161 H CB 2.348 32.100 29.762 -0.015 0.000 1.758 161 H HN 0.530 nan 8.280 nan 0.000 0.541 162 P HA 0.120 nan 4.420 nan 0.000 0.274 162 P C -0.410 176.875 177.300 -0.025 0.000 1.231 162 P CA -0.472 62.589 63.100 -0.065 0.000 0.790 162 P CB 1.480 32.875 31.700 -0.507 0.000 0.951 163 Q N 1.000 120.790 119.800 -0.017 0.000 2.327 163 Q HA 0.207 4.548 4.340 0.002 0.000 0.254 163 Q C -0.206 175.769 176.000 -0.041 0.000 0.952 163 Q CA 0.181 55.965 55.803 -0.033 0.000 0.884 163 Q CB 0.766 29.511 28.738 0.011 0.000 1.224 163 Q HN 0.416 nan 8.270 nan 0.000 0.422 164 E N 2.114 122.297 120.200 -0.029 0.000 2.199 164 E HA 0.298 4.649 4.350 0.002 0.000 0.265 164 E C -0.853 175.711 176.600 -0.060 0.000 0.882 164 E CA -0.549 55.827 56.400 -0.040 0.000 0.759 164 E CB 1.707 31.407 29.700 0.001 0.000 1.148 164 E HN 0.461 nan 8.360 nan 0.000 0.412 165 I N 4.421 124.907 120.570 -0.140 0.000 2.741 165 I HA -0.092 4.079 4.170 0.002 0.000 0.288 165 I C 1.354 177.447 176.117 -0.041 0.000 1.192 165 I CA 0.796 61.978 61.300 -0.196 0.000 1.426 165 I CB 0.193 37.889 38.000 -0.507 0.000 1.367 165 I HN 0.645 nan 8.210 nan 0.000 0.563 166 I N 1.866 122.453 120.570 0.027 0.000 4.288 166 I HA 0.420 4.591 4.170 0.002 0.000 0.331 166 I C 0.402 176.651 176.117 0.221 0.000 1.322 166 I CA 0.048 61.413 61.300 0.108 0.000 1.149 166 I CB 0.434 38.488 38.000 0.090 0.000 1.112 166 I HN 0.557 nan 8.210 nan 0.000 0.403 167 E N 1.226 121.549 120.200 0.206 0.000 2.278 167 E HA 0.371 4.722 4.350 0.002 0.000 0.272 167 E C -2.001 174.773 176.600 0.289 0.000 0.890 167 E CA -0.688 55.849 56.400 0.230 0.000 0.770 167 E CB 2.363 32.240 29.700 0.294 0.000 1.212 167 E HN 0.257 nan 8.360 nan 0.000 0.415 168 F N 6.665 126.708 119.950 0.154 0.000 2.564 168 F HA 0.424 4.952 4.527 0.000 0.000 0.368 168 F C -2.467 173.535 175.800 0.336 0.000 1.127 168 F CA -2.016 56.185 58.000 0.335 0.000 1.170 168 F CB 1.423 40.606 39.000 0.306 0.000 1.397 168 F HN 0.259 nan 8.300 nan 0.000 0.493 169 P HA 0.512 nan 4.420 nan 0.000 0.296 169 P C -0.960 176.532 177.300 0.320 0.000 1.301 169 P CA -0.423 62.907 63.100 0.383 0.000 0.862 169 P CB 2.338 34.118 31.700 0.135 0.000 1.046 170 I N 2.560 123.268 120.570 0.230 0.000 2.569 170 I HA 0.391 4.562 4.170 0.002 0.000 0.290 170 I C -0.427 175.713 176.117 0.039 0.000 1.088 170 I CA -0.828 60.544 61.300 0.121 0.000 1.047 170 I CB 2.162 40.180 38.000 0.029 0.000 1.237 170 I HN 0.031 nan 8.210 nan 0.000 0.421 171 L N 5.753 127.036 121.223 0.099 0.000 2.305 171 L HA 0.460 4.801 4.340 0.002 0.000 0.284 171 L C 0.008 176.995 176.870 0.193 0.000 1.013 171 L CA -0.651 54.263 54.840 0.125 0.000 0.819 171 L CB 1.607 43.706 42.059 0.068 0.000 1.227 171 L HN 0.539 nan 8.230 nan 0.000 0.417 172 K N 5.402 125.972 120.400 0.283 0.000 2.284 172 K HA 0.438 4.759 4.320 0.002 0.000 0.287 172 K C -1.013 175.695 176.600 0.179 0.000 1.081 172 K CA -0.423 55.989 56.287 0.209 0.000 0.910 172 K CB 0.466 33.037 32.500 0.119 0.000 1.088 172 K HN 0.562 nan 8.250 nan 0.000 0.478 173 L N 3.999 125.357 121.223 0.226 0.000 2.295 173 L HA 0.229 4.570 4.340 0.002 0.000 0.285 173 L C 0.670 177.763 176.870 0.372 0.000 1.035 173 L CA -0.959 54.035 54.840 0.255 0.000 0.806 173 L CB 1.132 43.333 42.059 0.236 0.000 1.214 173 L HN 0.684 nan 8.230 nan 0.000 0.426 174 N N 1.997 120.884 118.700 0.312 0.000 2.301 174 N HA -0.080 4.661 4.740 0.002 0.000 0.267 174 N C 1.074 176.710 175.510 0.210 0.000 1.304 174 N CA 0.699 53.892 53.050 0.237 0.000 0.851 174 N CB 1.554 40.130 38.487 0.147 0.000 1.070 174 N HN 0.862 nan 8.380 nan 0.000 0.483 175 G N 3.809 112.641 108.800 0.054 0.000 2.448 175 G HA2 -0.250 3.711 3.960 0.002 0.000 0.219 175 G HA3 -0.250 3.711 3.960 0.002 0.000 0.219 175 G C 1.608 176.699 174.900 0.318 0.000 1.127 175 G CA 0.565 45.776 45.100 0.184 0.000 0.766 175 G HN 0.598 nan 8.290 nan 0.000 0.552 176 R N 0.414 121.020 120.500 0.177 0.000 2.064 176 R HA 0.024 4.365 4.340 0.002 0.000 0.221 176 R C 2.742 179.186 176.300 0.239 0.000 1.136 176 R CA 2.026 58.244 56.100 0.197 0.000 0.980 176 R CB -0.627 29.731 30.300 0.097 0.000 0.876 176 R HN 0.308 nan 8.270 nan 0.000 0.437 177 T N -2.465 112.150 114.554 0.101 0.000 3.037 177 T HA 0.206 4.557 4.350 0.002 0.000 0.251 177 T C 0.783 175.515 174.700 0.053 0.000 1.079 177 T CA 0.486 62.521 62.100 -0.109 0.000 1.067 177 T CB 0.323 69.068 68.868 -0.206 0.000 0.948 177 T HN 0.177 nan 8.240 nan 0.000 0.496 178 M N -0.402 119.306 119.600 0.181 0.000 2.943 178 M HA -0.110 4.371 4.480 0.002 0.000 0.198 178 M C -0.684 175.687 176.300 0.118 0.000 0.606 178 M CA 0.523 55.934 55.300 0.184 0.000 0.744 178 M CB -2.321 30.412 32.600 0.222 0.000 2.671 178 M HN 0.377 nan 8.290 nan 0.000 0.342 179 E N 0.969 121.216 120.200 0.079 0.000 2.354 179 E HA 0.434 4.785 4.350 0.002 0.000 0.269 179 E C 0.381 177.034 176.600 0.087 0.000 1.036 179 E CA -0.345 56.089 56.400 0.057 0.000 0.876 179 E CB 0.889 30.602 29.700 0.022 0.000 1.009 179 E HN 0.466 nan 8.360 nan 0.000 0.416 180 I N 2.613 123.224 120.570 0.070 0.000 2.517 180 I HA -0.046 4.125 4.170 0.002 0.000 0.285 180 I C 1.464 177.629 176.117 0.080 0.000 1.106 180 I CA 0.580 61.929 61.300 0.081 0.000 1.402 180 I CB 0.336 38.370 38.000 0.056 0.000 1.399 180 I HN 0.444 nan 8.210 nan 0.000 0.535 181 E N 2.937 123.196 120.200 0.098 0.000 2.434 181 E HA 0.140 4.491 4.350 0.002 0.000 0.207 181 E C 0.143 176.788 176.600 0.075 0.000 0.929 181 E CA 0.072 56.517 56.400 0.076 0.000 1.001 181 E CB 0.977 30.724 29.700 0.079 0.000 1.016 181 E HN 0.581 nan 8.360 nan 0.000 0.502 182 S N -0.190 115.590 115.700 0.133 0.000 2.547 182 S HA 0.391 4.862 4.470 0.002 0.000 0.270 182 S C -1.445 173.352 174.600 0.329 0.000 1.150 182 S CA -0.530 57.808 58.200 0.231 0.000 0.850 182 S CB 2.069 65.404 63.200 0.226 0.000 1.118 182 S HN -0.067 nan 8.310 nan 0.000 0.461 183 T N 3.199 117.936 114.554 0.304 0.000 2.879 183 T HA 0.494 4.845 4.350 0.002 0.000 0.290 183 T C -1.466 173.231 174.700 -0.004 0.000 0.993 183 T CA -0.257 61.922 62.100 0.132 0.000 0.975 183 T CB 0.725 69.618 68.868 0.042 0.000 0.981 183 T HN 0.462 nan 8.240 nan 0.000 0.439 184 F N 3.888 123.534 119.950 -0.507 0.000 2.427 184 F HA 0.543 5.071 4.527 0.000 0.000 0.346 184 F C -0.084 175.574 175.800 -0.237 0.000 1.120 184 F CA -0.441 57.133 58.000 -0.710 0.000 1.033 184 F CB 0.759 38.876 39.000 -1.472 0.000 1.126 184 F HN 0.614 nan 8.300 nan 0.000 0.462 185 H N 8.036 126.667 119.070 -0.732 0.000 3.096 185 H HA 0.429 4.987 4.556 0.003 0.000 0.335 185 H C -1.588 173.373 175.328 -0.613 0.000 0.990 185 H CA -0.830 54.931 56.048 -0.478 0.000 1.393 185 H CB 1.255 30.832 29.762 -0.309 0.000 1.742 185 H HN 0.695 nan 8.280 nan 0.000 0.501 186 M N 4.386 123.593 119.600 -0.655 0.000 2.393 186 M HA 0.241 4.722 4.480 0.002 0.000 0.299 186 M C -1.392 174.612 176.300 -0.493 0.000 1.103 186 M CA -0.913 54.054 55.300 -0.555 0.000 0.910 186 M CB 2.486 34.895 32.600 -0.318 0.000 1.659 186 M HN 0.437 nan 8.290 nan 0.000 0.445 187 Y N 1.027 121.181 120.300 -0.244 0.000 2.301 187 Y HA 0.515 5.066 4.550 0.002 0.000 0.328 187 Y C 0.173 176.053 175.900 -0.034 0.000 1.242 187 Y CA -0.538 57.501 58.100 -0.103 0.000 1.323 187 Y CB 0.874 39.274 38.460 -0.100 0.000 1.266 187 Y HN 0.307 nan 8.280 nan 0.000 0.527 188 V N 2.495 122.517 119.914 0.179 0.000 2.656 188 V HA 0.272 4.393 4.120 0.002 0.000 0.307 188 V C -0.521 175.625 176.094 0.086 0.000 1.051 188 V CA -1.356 61.012 62.300 0.113 0.000 0.893 188 V CB 1.713 33.608 31.823 0.120 0.000 0.999 188 V HN 0.693 nan 8.190 nan 0.000 0.426 189 Q N 6.149 125.984 119.800 0.059 0.000 2.323 189 Q HA 0.307 4.648 4.340 0.002 0.000 0.257 189 Q C -2.351 173.672 176.000 0.038 0.000 1.022 189 Q CA -1.560 54.268 55.803 0.041 0.000 0.919 189 Q CB 1.426 30.182 28.738 0.029 0.000 1.220 189 Q HN 0.510 nan 8.270 nan 0.000 0.427 190 P HA 0.027 nan 4.420 nan 0.000 0.278 190 P C -0.279 177.041 177.300 0.034 0.000 1.238 190 P CA -0.207 62.915 63.100 0.037 0.000 0.794 190 P CB 1.733 33.459 31.700 0.043 0.000 0.955 191 V N 2.292 122.226 119.914 0.034 0.000 3.013 191 V HA -0.064 4.057 4.120 0.002 0.000 0.238 191 V C 2.334 178.425 176.094 -0.005 0.000 1.161 191 V CA 0.744 63.058 62.300 0.022 0.000 1.170 191 V CB -0.267 31.576 31.823 0.034 0.000 0.917 191 V HN 0.242 nan 8.190 nan 0.000 0.478 192 V N -0.242 119.661 119.914 -0.018 0.000 2.307 192 V HA -0.110 4.011 4.120 0.002 0.000 0.245 192 V C 0.986 176.891 176.094 -0.316 0.000 1.045 192 V CA 1.410 63.625 62.300 -0.142 0.000 1.024 192 V CB -0.586 31.147 31.823 -0.151 0.000 0.651 192 V HN 0.580 nan 8.190 nan 0.000 0.449 193 H N 0.628 119.694 119.070 -0.005 0.000 2.530 193 H HA 0.259 4.816 4.556 0.002 0.000 0.246 193 H C -1.782 173.542 175.328 -0.007 0.000 1.346 193 H CA -1.573 54.469 56.048 -0.011 0.000 1.424 193 H CB 1.114 30.860 29.762 -0.026 0.000 1.445 193 H HN 0.324 nan 8.280 nan 0.000 0.511 194 P HA -0.067 nan 4.420 nan 0.000 0.227 194 P C 0.347 177.671 177.300 0.039 0.000 1.161 194 P CA 0.518 63.644 63.100 0.043 0.000 0.788 194 P CB 0.727 32.440 31.700 0.021 0.000 0.822 195 Q N 0.801 120.630 119.800 0.048 0.000 2.349 195 Q HA 0.293 4.634 4.340 0.002 0.000 0.254 195 Q C 0.217 176.234 176.000 0.028 0.000 0.980 195 Q CA -0.459 55.362 55.803 0.030 0.000 0.924 195 Q CB 0.924 29.678 28.738 0.027 0.000 1.209 195 Q HN 0.303 nan 8.270 nan 0.000 0.445 196 L N 2.464 123.694 121.223 0.012 0.000 2.490 196 L HA 0.075 4.416 4.340 0.002 0.000 0.274 196 L C 1.157 178.031 176.870 0.006 0.000 1.201 196 L CA 0.028 54.872 54.840 0.006 0.000 0.869 196 L CB -0.072 41.981 42.059 -0.010 0.000 1.123 196 L HN 0.561 nan 8.230 nan 0.000 0.484 197 T N -0.339 114.223 114.554 0.014 0.000 2.904 197 T HA 0.223 4.574 4.350 0.002 0.000 0.290 197 T C -1.747 172.973 174.700 0.034 0.000 1.018 197 T CA -1.810 60.306 62.100 0.026 0.000 1.075 197 T CB 1.375 70.266 68.868 0.038 0.000 0.986 197 T HN 0.352 nan 8.240 nan 0.000 0.523 198 P HA -0.143 nan 4.420 nan 0.000 0.216 198 P C 1.234 178.553 177.300 0.032 0.000 1.154 198 P CA 1.008 64.122 63.100 0.025 0.000 0.865 198 P CB -0.173 31.547 31.700 0.032 0.000 0.789 199 F N -0.051 119.864 119.950 -0.059 0.000 2.095 199 F HA -0.260 4.269 4.527 0.002 0.000 0.298 199 F C 2.495 178.249 175.800 -0.077 0.000 1.104 199 F CA 1.617 59.575 58.000 -0.070 0.000 1.232 199 F CB -1.068 37.883 39.000 -0.083 0.000 0.987 199 F HN 0.008 nan 8.300 nan 0.000 0.475 200 C N 0.049 119.364 119.300 0.025 0.000 2.432 200 C HA -0.146 4.315 4.460 0.002 0.000 0.277 200 C C 2.793 177.704 174.990 -0.131 0.000 1.249 200 C CA 2.090 61.073 59.018 -0.059 0.000 1.725 200 C CB -1.353 26.404 27.740 0.028 0.000 2.028 200 C HN 0.615 nan 8.230 nan 0.000 0.477 201 T N 0.489 114.991 114.554 -0.088 0.000 2.674 201 T HA -0.166 4.185 4.350 0.002 0.000 0.265 201 T C 1.641 176.273 174.700 -0.114 0.000 1.039 201 T CA 1.993 64.042 62.100 -0.085 0.000 1.150 201 T CB -0.412 68.420 68.868 -0.059 0.000 0.864 201 T HN 0.677 nan 8.240 nan 0.000 0.427 202 E N 0.286 120.401 120.200 -0.142 0.000 2.153 202 E HA -0.098 4.253 4.350 0.002 0.000 0.194 202 E C 2.090 178.565 176.600 -0.209 0.000 0.988 202 E CA 0.699 57.008 56.400 -0.152 0.000 0.811 202 E CB -0.159 29.457 29.700 -0.140 0.000 0.746 202 E HN 0.242 nan 8.360 nan 0.000 0.466 203 L N 0.523 121.535 121.223 -0.351 0.000 2.068 203 L HA -0.097 4.244 4.340 0.002 0.000 0.204 203 L C 2.468 179.231 176.870 -0.179 0.000 1.076 203 L CA 2.129 56.735 54.840 -0.389 0.000 0.753 203 L CB -0.456 41.169 42.059 -0.722 0.000 0.910 203 L HN 0.130 nan 8.230 nan 0.000 0.439 204 T N -4.487 109.985 114.554 -0.137 0.000 3.051 204 T HA 0.292 4.643 4.350 0.002 0.000 0.255 204 T C 1.576 176.284 174.700 0.013 0.000 1.085 204 T CA 0.486 62.574 62.100 -0.020 0.000 1.109 204 T CB 0.032 68.897 68.868 -0.004 0.000 0.921 204 T HN 0.606 nan 8.240 nan 0.000 0.488 205 G N 1.579 110.363 108.800 -0.027 0.000 2.199 205 G HA2 -0.213 3.748 3.960 0.002 0.000 0.254 205 G HA3 -0.213 3.748 3.960 0.002 0.000 0.254 205 G C 0.079 174.955 174.900 -0.040 0.000 0.982 205 G CA 0.072 45.160 45.100 -0.020 0.000 0.632 205 G HN 0.656 nan 8.290 nan 0.000 0.529 206 I N 3.199 123.740 120.570 -0.048 0.000 2.363 206 I HA 0.356 4.527 4.170 0.002 0.000 0.292 206 I C 1.371 177.420 176.117 -0.112 0.000 1.075 206 I CA -0.662 60.571 61.300 -0.112 0.000 1.333 206 I CB 0.401 38.352 38.000 -0.081 0.000 1.415 206 I HN 0.341 nan 8.210 nan 0.000 0.502 207 I N 2.699 123.190 120.570 -0.132 0.000 2.834 207 I HA 0.252 4.423 4.170 0.002 0.000 0.305 207 I C 1.205 177.257 176.117 -0.107 0.000 1.008 207 I CA -0.648 60.592 61.300 -0.100 0.000 1.273 207 I CB 0.767 38.717 38.000 -0.083 0.000 1.432 207 I HN 0.468 nan 8.210 nan 0.000 0.557 208 Q N 3.614 123.371 119.800 -0.071 0.000 2.112 208 Q HA -0.180 4.161 4.340 0.002 0.000 0.206 208 Q C 2.008 177.966 176.000 -0.069 0.000 0.987 208 Q CA 2.863 58.631 55.803 -0.058 0.000 0.858 208 Q CB -0.593 28.124 28.738 -0.035 0.000 0.905 208 Q HN 0.898 nan 8.270 nan 0.000 0.420 209 A N -0.229 122.549 122.820 -0.070 0.000 2.032 209 A HA -0.225 4.096 4.320 0.002 0.000 0.221 209 A C 2.022 179.546 177.584 -0.100 0.000 1.165 209 A CA 1.884 53.880 52.037 -0.069 0.000 0.645 209 A CB -0.589 18.375 19.000 -0.060 0.000 0.807 209 A HN 0.543 nan 8.150 nan 0.000 0.453 210 M N -0.693 118.806 119.600 -0.168 0.000 2.419 210 M HA -0.055 4.426 4.480 0.002 0.000 0.264 210 M C 1.718 177.882 176.300 -0.227 0.000 1.082 210 M CA 1.320 56.445 55.300 -0.292 0.000 1.119 210 M CB 0.127 32.381 32.600 -0.576 0.000 1.398 210 M HN 0.415 nan 8.290 nan 0.000 0.453 211 V N -4.974 114.860 119.914 -0.133 0.000 3.660 211 V HA 0.101 4.222 4.120 0.002 0.000 0.276 211 V C 1.167 177.253 176.094 -0.013 0.000 1.317 211 V CA 0.335 62.611 62.300 -0.040 0.000 1.097 211 V CB -0.379 31.434 31.823 -0.017 0.000 0.863 211 V HN 0.116 nan 8.190 nan 0.000 0.438 212 D N 3.048 123.432 120.400 -0.027 0.000 2.084 212 D HA -0.040 4.601 4.640 0.002 0.000 0.194 212 D C 2.051 178.349 176.300 -0.004 0.000 0.990 212 D CA 2.243 56.234 54.000 -0.014 0.000 0.826 212 D CB -0.402 40.386 40.800 -0.020 0.000 0.971 212 D HN 0.580 nan 8.370 nan 0.000 0.453 213 G N 0.192 108.990 108.800 -0.003 0.000 3.233 213 G HA2 -0.017 3.944 3.960 0.002 0.000 0.227 213 G HA3 -0.017 3.944 3.960 0.002 0.000 0.227 213 G C 0.539 175.445 174.900 0.008 0.000 1.175 213 G CA -0.199 44.902 45.100 0.002 0.000 0.781 213 G HN 0.039 nan 8.290 nan 0.000 0.542 214 Q N 0.864 120.673 119.800 0.015 0.000 2.260 214 Q HA 0.294 4.635 4.340 0.002 0.000 0.238 214 Q C -2.262 173.752 176.000 0.024 0.000 0.948 214 Q CA -2.041 53.776 55.803 0.024 0.000 0.895 214 Q CB 1.332 30.099 28.738 0.047 0.000 1.218 214 Q HN 0.106 nan 8.270 nan 0.000 0.470 215 P HA -0.013 nan 4.420 nan 0.000 0.271 215 P C -0.235 177.085 177.300 0.033 0.000 1.233 215 P CA -0.069 63.045 63.100 0.024 0.000 0.789 215 P CB 0.475 32.187 31.700 0.021 0.000 0.951 216 S N 0.791 116.509 115.700 0.031 0.000 2.624 216 S HA 0.077 4.548 4.470 0.002 0.000 0.263 216 S C 1.282 175.906 174.600 0.040 0.000 1.287 216 S CA -0.557 57.663 58.200 0.035 0.000 0.990 216 S CB -0.061 63.156 63.200 0.028 0.000 0.950 216 S HN 0.362 nan 8.310 nan 0.000 0.561 217 L N 0.910 122.159 121.223 0.044 0.000 2.042 217 L HA -0.107 4.234 4.340 0.002 0.000 0.210 217 L C 2.827 179.720 176.870 0.038 0.000 1.076 217 L CA 2.165 57.036 54.840 0.051 0.000 0.749 217 L CB -1.145 40.936 42.059 0.037 0.000 0.893 217 L HN 0.990 nan 8.230 nan 0.000 0.432 218 Q N -0.987 118.832 119.800 0.031 0.000 2.061 218 Q HA -0.291 4.050 4.340 0.002 0.000 0.204 218 Q C 2.223 178.240 176.000 0.028 0.000 0.984 218 Q CA 2.297 58.117 55.803 0.028 0.000 0.846 218 Q CB -0.149 28.602 28.738 0.022 0.000 0.902 218 Q HN 0.684 nan 8.270 nan 0.000 0.421 219 Q N -0.667 119.149 119.800 0.027 0.000 2.084 219 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 219 Q C 2.182 178.200 176.000 0.031 0.000 0.978 219 Q CA 1.699 57.520 55.803 0.030 0.000 0.844 219 Q CB 0.043 28.798 28.738 0.028 0.000 0.898 219 Q HN 0.262 nan 8.270 nan 0.000 0.426 220 V N 1.073 120.999 119.914 0.020 0.000 2.407 220 V HA -0.245 3.876 4.120 0.002 0.000 0.248 220 V C 2.143 178.173 176.094 -0.108 0.000 1.055 220 V CA 1.445 63.742 62.300 -0.004 0.000 1.049 220 V CB -0.449 31.366 31.823 -0.012 0.000 0.662 220 V HN 0.350 nan 8.190 nan 0.000 0.455 221 L N -0.396 120.777 121.223 -0.083 0.000 2.083 221 L HA -0.193 4.148 4.340 0.002 0.000 0.209 221 L C 2.561 179.448 176.870 0.029 0.000 1.083 221 L CA 1.634 56.450 54.840 -0.040 0.000 0.752 221 L CB -0.578 41.519 42.059 0.063 0.000 0.899 221 L HN 0.389 nan 8.230 nan 0.000 0.433 222 E N -0.088 120.137 120.200 0.043 0.000 2.077 222 E HA -0.218 4.133 4.350 0.002 0.000 0.193 222 E C 2.325 178.971 176.600 0.076 0.000 0.989 222 E CA 1.015 57.454 56.400 0.064 0.000 0.800 222 E CB -0.037 29.696 29.700 0.056 0.000 0.746 222 E HN 0.398 nan 8.360 nan 0.000 0.452 223 R N 0.337 120.887 120.500 0.085 0.000 2.096 223 R HA -0.100 4.241 4.340 0.002 0.000 0.235 223 R C 2.417 178.800 176.300 0.139 0.000 1.127 223 R CA 0.960 57.164 56.100 0.174 0.000 0.968 223 R CB -0.319 30.134 30.300 0.255 0.000 0.861 223 R HN 0.043 nan 8.270 nan 0.000 0.440 224 V N 1.248 121.052 119.914 -0.184 0.000 2.343 224 V HA -0.266 3.855 4.120 0.002 0.000 0.247 224 V C 1.733 177.817 176.094 -0.017 0.000 1.051 224 V CA 2.176 64.186 62.300 -0.482 0.000 1.036 224 V CB -0.455 31.058 31.823 -0.516 0.000 0.654 224 V HN 0.297 nan 8.190 nan 0.000 0.451 225 D N -0.268 120.183 120.400 0.085 0.000 2.117 225 D HA -0.173 4.468 4.640 0.002 0.000 0.197 225 D C 2.189 178.541 176.300 0.087 0.000 0.987 225 D CA 1.351 55.435 54.000 0.139 0.000 0.829 225 D CB -0.030 40.877 40.800 0.179 0.000 0.961 225 D HN 0.555 nan 8.370 nan 0.000 0.460 226 E N -0.915 119.350 120.200 0.108 0.000 2.077 226 E HA -0.166 4.185 4.350 0.002 0.000 0.193 226 E C 1.670 178.344 176.600 0.124 0.000 0.989 226 E CA 0.778 57.240 56.400 0.104 0.000 0.800 226 E CB -0.223 29.552 29.700 0.124 0.000 0.746 226 E HN 0.470 nan 8.360 nan 0.000 0.452 227 W N 1.064 122.356 121.300 -0.013 0.000 2.358 227 W HA -0.182 4.476 4.660 -0.002 0.000 0.303 227 W C 1.954 178.411 176.519 -0.103 0.000 1.208 227 W CA 1.279 58.618 57.345 -0.010 0.000 1.274 227 W CB -0.001 29.502 29.460 0.072 0.000 1.138 227 W HN -0.035 nan 8.180 nan 0.000 0.515 228 M N 0.589 120.136 119.600 -0.089 0.000 2.108 228 M HA -0.190 4.291 4.480 0.002 0.000 0.261 228 M C 2.224 178.325 176.300 -0.331 0.000 1.066 228 M CA 2.049 57.134 55.300 -0.357 0.000 1.107 228 M CB -2.117 30.249 32.600 -0.390 0.000 1.356 228 M HN 0.225 nan 8.290 nan 0.000 0.406 229 A N 0.301 123.012 122.820 -0.181 0.000 1.858 229 A HA -0.222 4.099 4.320 0.002 0.000 0.216 229 A C 2.302 179.780 177.584 -0.176 0.000 1.190 229 A CA 2.191 54.148 52.037 -0.135 0.000 0.617 229 A CB -0.769 18.199 19.000 -0.054 0.000 0.827 229 A HN 0.510 nan 8.150 nan 0.000 0.443 230 K N -0.545 119.748 120.400 -0.178 0.000 2.152 230 K HA -0.166 4.155 4.320 0.002 0.000 0.206 230 K C 1.223 177.644 176.600 -0.299 0.000 1.048 230 K CA 1.577 57.751 56.287 -0.188 0.000 0.933 230 K CB -0.056 32.368 32.500 -0.126 0.000 0.721 230 K HN 0.350 nan 8.250 nan 0.000 0.447 231 E N -0.531 119.370 120.200 -0.498 0.000 2.502 231 E HA 0.012 4.363 4.350 0.002 0.000 0.194 231 E C 0.872 177.195 176.600 -0.463 0.000 1.062 231 E CA 0.761 56.801 56.400 -0.601 0.000 0.867 231 E CB 0.480 29.555 29.700 -1.041 0.000 0.888 231 E HN 0.602 nan 8.360 nan 0.000 0.510 232 G N 1.330 109.934 108.800 -0.327 0.000 2.148 232 G HA2 -0.306 3.655 3.960 0.002 0.000 0.254 232 G HA3 -0.306 3.655 3.960 0.002 0.000 0.254 232 G C 0.912 175.683 174.900 -0.214 0.000 0.981 232 G CA 0.550 45.515 45.100 -0.226 0.000 0.670 232 G HN 0.370 nan 8.290 nan 0.000 0.528 233 L N -0.545 120.502 121.223 -0.294 0.000 2.554 233 L HA 0.297 4.638 4.340 0.002 0.000 0.226 233 L C 2.273 179.047 176.870 -0.160 0.000 1.137 233 L CA 0.409 55.100 54.840 -0.248 0.000 0.863 233 L CB -0.027 41.801 42.059 -0.385 0.000 0.985 233 L HN 0.311 nan 8.230 nan 0.000 0.451 234 L N -1.154 119.989 121.223 -0.134 0.000 2.667 234 L HA 0.135 4.476 4.340 0.002 0.000 0.232 234 L C 0.605 177.463 176.870 -0.021 0.000 1.138 234 L CA -0.111 54.696 54.840 -0.054 0.000 0.921 234 L CB -0.070 41.968 42.059 -0.036 0.000 1.180 234 L HN 0.152 nan 8.230 nan 0.000 0.487 235 D N 2.039 122.418 120.400 -0.035 0.000 2.351 235 D HA 0.070 4.711 4.640 0.002 0.000 0.251 235 D C -1.464 174.842 176.300 0.010 0.000 1.137 235 D CA -1.516 52.474 54.000 -0.016 0.000 0.879 235 D CB 2.053 42.832 40.800 -0.034 0.000 1.181 235 D HN -0.064 nan 8.370 nan 0.000 0.448 236 P HA -0.124 nan 4.420 nan 0.000 0.221 236 P C 0.669 177.995 177.300 0.043 0.000 1.145 236 P CA 0.862 63.983 63.100 0.035 0.000 0.795 236 P CB 0.381 32.099 31.700 0.029 0.000 0.775 237 N N -0.378 118.342 118.700 0.033 0.000 2.416 237 N HA 0.009 4.750 4.740 0.002 0.000 0.177 237 N C 0.333 175.904 175.510 0.102 0.000 1.036 237 N CA 0.395 53.475 53.050 0.050 0.000 0.901 237 N CB 0.260 38.759 38.487 0.020 0.000 0.976 237 N HN 0.086 nan 8.380 nan 0.000 0.444 238 V N 3.298 123.255 119.914 0.072 0.000 2.408 238 V HA 0.113 4.234 4.120 0.002 0.000 0.267 238 V C 0.147 176.380 176.094 0.231 0.000 1.047 238 V CA -0.332 62.045 62.300 0.128 0.000 0.937 238 V CB 1.043 32.881 31.823 0.024 0.000 0.999 238 V HN -0.023 nan 8.190 nan 0.000 0.472 239 K N 4.095 124.730 120.400 0.393 0.000 2.211 239 K HA 0.641 4.962 4.320 0.002 0.000 0.275 239 K C -0.039 176.695 176.600 0.224 0.000 1.024 239 K CA -0.118 56.286 56.287 0.195 0.000 0.887 239 K CB 1.790 34.279 32.500 -0.018 0.000 1.084 239 K HN 0.835 nan 8.250 nan 0.000 0.463 240 S N 2.270 118.097 115.700 0.212 0.000 2.651 240 S HA 0.777 5.248 4.470 0.002 0.000 0.279 240 S C -0.675 173.880 174.600 -0.075 0.000 1.148 240 S CA -0.913 57.314 58.200 0.045 0.000 0.837 240 S CB 1.774 64.957 63.200 -0.028 0.000 1.138 240 S HN 0.586 nan 8.310 nan 0.000 0.478 241 I N 0.503 120.878 120.570 -0.325 0.000 2.775 241 I HA 0.539 4.710 4.170 0.002 0.000 0.295 241 I C -1.759 174.287 176.117 -0.117 0.000 1.287 241 I CA -1.046 60.112 61.300 -0.236 0.000 1.029 241 I CB 1.535 39.162 38.000 -0.622 0.000 1.282 241 I HN 0.757 nan 8.210 nan 0.000 0.426 242 F N 5.540 125.579 119.950 0.149 0.000 2.418 242 F HA 0.449 4.978 4.527 0.003 0.000 0.341 242 F C 0.095 176.030 175.800 0.224 0.000 1.120 242 F CA 0.019 58.144 58.000 0.207 0.000 1.232 242 F CB 1.282 40.442 39.000 0.266 0.000 1.175 242 F HN -0.013 nan 8.300 nan 0.000 0.569 243 V N 1.594 121.699 119.914 0.319 0.000 2.531 243 V HA 0.594 4.715 4.120 0.002 0.000 0.301 243 V C -0.359 175.826 176.094 0.152 0.000 1.034 243 V CA -0.751 61.677 62.300 0.214 0.000 0.865 243 V CB 1.880 33.735 31.823 0.053 0.000 0.995 243 V HN 0.874 nan 8.190 nan 0.000 0.424 244 T N 0.169 114.807 114.554 0.140 0.000 2.906 244 T HA 0.396 4.747 4.350 0.002 0.000 0.295 244 T C -0.527 174.200 174.700 0.045 0.000 1.061 244 T CA -0.691 61.426 62.100 0.029 0.000 1.000 244 T CB 1.601 70.413 68.868 -0.094 0.000 1.103 244 T HN 0.706 nan 8.240 nan 0.000 0.486 245 C N 2.901 122.198 119.300 -0.006 0.000 2.289 245 C HA 0.755 5.216 4.460 0.002 0.000 0.340 245 C C 1.270 176.279 174.990 0.032 0.000 1.152 245 C CA 1.373 60.385 59.018 -0.010 0.000 1.650 245 C CB -2.068 25.640 27.740 -0.053 0.000 2.203 245 C HN 1.631 nan 8.230 nan 0.000 0.511 246 G N 6.073 114.927 108.800 0.091 0.000 2.710 246 G HA2 -0.124 3.837 3.960 0.002 0.000 0.668 246 G HA3 -0.124 3.837 3.960 0.002 0.000 0.668 246 G C -0.032 175.009 174.900 0.236 0.000 1.320 246 G CA 0.051 45.259 45.100 0.179 0.000 0.860 246 G HN 0.570 nan 8.290 nan 0.000 0.538 247 D N -0.757 119.831 120.400 0.312 0.000 2.379 247 D HA 0.051 4.692 4.640 0.002 0.000 0.208 247 D C 1.666 178.064 176.300 0.164 0.000 1.065 247 D CA 0.265 54.472 54.000 0.344 0.000 0.848 247 D CB 0.031 41.121 40.800 0.484 0.000 0.949 247 D HN 0.494 nan 8.370 nan 0.000 0.509 248 W N 2.163 123.464 121.300 0.001 0.000 2.335 248 W HA -0.194 4.466 4.660 0.001 0.000 0.311 248 W C 1.045 177.507 176.519 -0.095 0.000 1.213 248 W CA 1.146 58.481 57.345 -0.017 0.000 1.274 248 W CB 0.166 29.632 29.460 0.010 0.000 1.148 248 W HN -0.082 nan 8.180 nan 0.000 0.498 249 D N 0.419 120.827 120.400 0.014 0.000 2.117 249 D HA -0.155 4.486 4.640 0.002 0.000 0.197 249 D C 2.181 178.310 176.300 -0.284 0.000 0.987 249 D CA 1.708 55.659 54.000 -0.081 0.000 0.829 249 D CB -0.594 40.045 40.800 -0.268 0.000 0.961 249 D HN 0.260 nan 8.370 nan 0.000 0.460 250 L N -0.334 120.520 121.223 -0.616 0.000 2.515 250 L HA 0.129 4.470 4.340 0.002 0.000 0.223 250 L C 2.198 178.622 176.870 -0.742 0.000 1.079 250 L CA 0.163 54.499 54.840 -0.839 0.000 0.857 250 L CB 0.163 41.393 42.059 -1.382 0.000 1.050 250 L HN -0.111 nan 8.230 nan 0.000 0.476 251 K N -0.099 119.967 120.400 -0.556 0.000 2.186 251 K HA -0.023 4.298 4.320 0.002 0.000 0.202 251 K C 1.529 178.002 176.600 -0.211 0.000 1.052 251 K CA 0.903 57.124 56.287 -0.110 0.000 0.965 251 K CB 0.545 33.138 32.500 0.156 0.000 0.746 251 K HN 0.069 nan 8.250 nan 0.000 0.457 252 V N -0.499 119.161 119.914 -0.424 0.000 3.161 252 V HA -0.033 4.088 4.120 0.002 0.000 0.221 252 V C 1.687 177.457 176.094 -0.540 0.000 1.296 252 V CA 0.336 62.271 62.300 -0.608 0.000 1.306 252 V CB 0.009 31.063 31.823 -1.282 0.000 1.171 252 V HN 0.178 nan 8.190 nan 0.000 0.513 253 M N 0.518 119.776 119.600 -0.570 0.000 2.062 253 M HA -0.055 4.426 4.480 0.002 0.000 0.259 253 M C 1.936 178.081 176.300 -0.258 0.000 1.076 253 M CA 2.090 57.189 55.300 -0.336 0.000 1.122 253 M CB -0.725 31.796 32.600 -0.131 0.000 1.312 253 M HN 0.269 nan 8.290 nan 0.000 0.412 254 L N 0.823 121.904 121.223 -0.236 0.000 1.970 254 L HA -0.074 4.267 4.340 0.002 0.000 0.212 254 L C -0.929 175.819 176.870 -0.203 0.000 1.071 254 L CA 2.280 56.958 54.840 -0.271 0.000 0.751 254 L CB -1.988 39.894 42.059 -0.295 0.000 0.889 254 L HN 0.228 nan 8.230 nan 0.000 0.432 255 P HA -0.072 nan 4.420 nan 0.000 0.220 255 P C 1.620 178.871 177.300 -0.083 0.000 1.148 255 P CA 1.753 64.791 63.100 -0.103 0.000 0.803 255 P CB -0.383 31.272 31.700 -0.074 0.000 0.782 256 G N 0.288 109.016 108.800 -0.119 0.000 2.414 256 G HA2 -0.267 3.694 3.960 0.002 0.000 0.215 256 G HA3 -0.267 3.694 3.960 0.002 0.000 0.215 256 G C 1.738 176.621 174.900 -0.029 0.000 1.188 256 G CA 0.635 45.684 45.100 -0.085 0.000 0.783 256 G HN 0.293 nan 8.290 nan 0.000 0.537 257 Q N -0.650 119.114 119.800 -0.061 0.000 2.084 257 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 257 Q C 2.683 178.715 176.000 0.053 0.000 0.978 257 Q CA 1.552 57.354 55.803 -0.001 0.000 0.844 257 Q CB -0.317 28.378 28.738 -0.071 0.000 0.898 257 Q HN 0.474 nan 8.270 nan 0.000 0.426 258 C N 0.521 119.814 119.300 -0.012 0.000 2.413 258 C HA -0.189 4.272 4.460 0.002 0.000 0.276 258 C C 2.754 177.754 174.990 0.018 0.000 1.236 258 C CA 1.357 60.374 59.018 -0.002 0.000 1.735 258 C CB -1.052 26.672 27.740 -0.028 0.000 2.031 258 C HN 0.679 nan 8.230 nan 0.000 0.474 259 Q N -0.608 119.205 119.800 0.021 0.000 2.096 259 Q HA -0.278 4.063 4.340 0.002 0.000 0.204 259 Q C 2.121 178.153 176.000 0.052 0.000 0.982 259 Q CA 2.051 57.870 55.803 0.027 0.000 0.850 259 Q CB -0.483 28.268 28.738 0.021 0.000 0.901 259 Q HN 0.783 nan 8.270 nan 0.000 0.422 260 Y N 0.653 120.934 120.300 -0.030 0.000 2.207 260 Y HA -0.173 4.378 4.550 0.001 0.000 0.287 260 Y C 1.486 177.375 175.900 -0.019 0.000 1.156 260 Y CA 1.601 59.688 58.100 -0.022 0.000 1.182 260 Y CB -0.001 38.447 38.460 -0.019 0.000 0.979 260 Y HN 0.148 nan 8.280 nan 0.000 0.521 261 L N -0.603 120.591 121.223 -0.047 0.000 2.591 261 L HA 0.192 4.533 4.340 0.002 0.000 0.228 261 L C 1.662 178.471 176.870 -0.101 0.000 1.133 261 L CA 0.606 55.378 54.840 -0.114 0.000 0.880 261 L CB -0.570 41.493 42.059 0.006 0.000 1.033 261 L HN 0.464 nan 8.230 nan 0.000 0.450 262 G N 1.027 109.780 108.800 -0.078 0.000 2.179 262 G HA2 -0.281 3.680 3.960 0.002 0.000 0.257 262 G HA3 -0.281 3.680 3.960 0.002 0.000 0.257 262 G C 0.088 174.972 174.900 -0.026 0.000 1.010 262 G CA -0.007 45.061 45.100 -0.053 0.000 0.736 262 G HN 0.254 nan 8.290 nan 0.000 0.513 263 L N 1.327 122.542 121.223 -0.013 0.000 2.307 263 L HA 0.478 4.819 4.340 0.002 0.000 0.282 263 L C -1.299 175.575 176.870 0.006 0.000 1.051 263 L CA -2.260 52.581 54.840 0.001 0.000 0.804 263 L CB 1.269 43.333 42.059 0.009 0.000 1.197 263 L HN -0.032 nan 8.230 nan 0.000 0.431 264 P HA 0.099 nan 4.420 nan 0.000 0.272 264 P C -0.812 176.505 177.300 0.028 0.000 1.230 264 P CA -0.305 62.804 63.100 0.016 0.000 0.788 264 P CB 1.164 32.872 31.700 0.013 0.000 0.949 265 V N 1.681 121.614 119.914 0.032 0.000 2.350 265 V HA 0.384 4.505 4.120 0.002 0.000 0.276 265 V C 0.884 177.007 176.094 0.049 0.000 1.028 265 V CA -0.890 61.452 62.300 0.070 0.000 0.860 265 V CB 0.469 32.329 31.823 0.060 0.000 0.990 265 V HN 0.776 nan 8.190 nan 0.000 0.453 266 A N 3.367 126.199 122.820 0.021 0.000 2.531 266 A HA 0.103 4.424 4.320 0.002 0.000 0.236 266 A C 1.206 178.570 177.584 -0.366 0.000 1.062 266 A CA -0.104 51.729 52.037 -0.340 0.000 0.760 266 A CB -0.032 18.406 19.000 -0.937 0.000 0.995 266 A HN 0.876 nan 8.150 nan 0.000 0.501 267 D N 0.457 120.688 120.400 -0.282 0.000 2.182 267 D HA -0.204 4.437 4.640 0.002 0.000 0.201 267 D C 1.511 177.801 176.300 -0.016 0.000 0.986 267 D CA 2.432 56.383 54.000 -0.083 0.000 0.847 267 D CB -0.393 40.407 40.800 -0.001 0.000 0.942 267 D HN 0.880 nan 8.370 nan 0.000 0.467 268 Y N -1.601 118.719 120.300 0.034 0.000 2.497 268 Y HA 0.008 4.560 4.550 0.003 0.000 0.292 268 Y C 1.704 177.684 175.900 0.132 0.000 1.137 268 Y CA 0.285 58.431 58.100 0.078 0.000 1.285 268 Y CB -1.208 37.279 38.460 0.046 0.000 0.991 268 Y HN -0.097 nan 8.280 nan 0.000 0.556 269 F N 1.087 121.129 119.950 0.153 0.000 2.811 269 F HA 0.139 4.666 4.527 0.001 0.000 0.301 269 F C 1.576 177.480 175.800 0.174 0.000 1.151 269 F CA 0.327 58.322 58.000 -0.008 0.000 1.412 269 F CB 0.071 38.986 39.000 -0.143 0.000 1.113 269 F HN 0.006 nan 8.300 nan 0.000 0.579 270 K N -0.228 120.413 120.400 0.402 0.000 2.358 270 K HA 0.117 4.438 4.320 0.002 0.000 0.197 270 K C -0.199 176.654 176.600 0.421 0.000 1.025 270 K CA 0.161 56.698 56.287 0.418 0.000 1.104 270 K CB 0.386 33.031 32.500 0.242 0.000 0.855 270 K HN 0.170 nan 8.250 nan 0.000 0.531 271 Q N 0.039 120.107 119.800 0.446 0.000 2.356 271 Q HA 0.441 4.782 4.340 0.002 0.000 0.270 271 Q C -1.277 175.018 176.000 0.492 0.000 1.058 271 Q CA -0.759 55.208 55.803 0.273 0.000 0.802 271 Q CB 1.399 30.259 28.738 0.204 0.000 1.303 271 Q HN 0.214 nan 8.270 nan 0.000 0.444 272 W N 0.979 122.396 121.300 0.195 0.000 3.005 272 W HA 0.781 5.441 4.660 0.001 0.000 0.343 272 W C -1.914 174.714 176.519 0.181 0.000 1.243 272 W CA -1.033 56.435 57.345 0.205 0.000 1.186 272 W CB 0.773 30.364 29.460 0.218 0.000 1.453 272 W HN 0.447 nan 8.180 nan 0.000 0.575 273 I N 3.255 124.071 120.570 0.411 0.000 2.362 273 I HA 0.171 4.342 4.170 0.002 0.000 0.289 273 I C -0.196 176.181 176.117 0.434 0.000 0.994 273 I CA -0.936 60.560 61.300 0.327 0.000 1.158 273 I CB 1.268 39.443 38.000 0.292 0.000 1.315 273 I HN 0.447 nan 8.210 nan 0.000 0.451 274 N N 5.961 124.902 118.700 0.403 0.000 2.402 274 N HA 0.040 4.781 4.740 0.002 0.000 0.252 274 N C 0.585 176.231 175.510 0.226 0.000 1.118 274 N CA -0.142 53.118 53.050 0.350 0.000 0.945 274 N CB 1.074 39.778 38.487 0.361 0.000 1.147 274 N HN 0.609 nan 8.380 nan 0.000 0.495 275 L N 5.104 126.418 121.223 0.152 0.000 2.127 275 L HA -0.113 4.228 4.340 0.002 0.000 0.211 275 L C 1.767 178.642 176.870 0.008 0.000 1.089 275 L CA 1.831 56.728 54.840 0.095 0.000 0.757 275 L CB -0.228 41.841 42.059 0.018 0.000 0.899 275 L HN 0.554 nan 8.230 nan 0.000 0.434 276 K N -0.640 119.699 120.400 -0.101 0.000 2.097 276 K HA -0.192 4.129 4.320 0.002 0.000 0.206 276 K C 2.083 178.504 176.600 -0.298 0.000 1.049 276 K CA 1.703 57.760 56.287 -0.383 0.000 0.933 276 K CB -0.122 31.996 32.500 -0.637 0.000 0.717 276 K HN 0.351 nan 8.250 nan 0.000 0.442 277 K N 0.317 120.714 120.400 -0.007 0.000 2.076 277 K HA -0.004 4.317 4.320 0.002 0.000 0.204 277 K C 2.260 178.753 176.600 -0.178 0.000 1.051 277 K CA 0.917 57.198 56.287 -0.010 0.000 0.949 277 K CB -0.090 32.453 32.500 0.071 0.000 0.726 277 K HN 0.092 nan 8.250 nan 0.000 0.443 278 A N 1.077 123.968 122.820 0.118 0.000 1.873 278 A HA -0.254 4.067 4.320 0.002 0.000 0.218 278 A C 2.092 179.627 177.584 -0.081 0.000 1.193 278 A CA 1.643 53.841 52.037 0.268 0.000 0.629 278 A CB -1.021 18.244 19.000 0.442 0.000 0.826 278 A HN 0.436 nan 8.150 nan 0.000 0.447 279 Y N 1.643 121.811 120.300 -0.220 0.000 2.128 279 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 279 Y C 2.991 178.777 175.900 -0.191 0.000 1.154 279 Y CA 2.457 60.396 58.100 -0.269 0.000 1.149 279 Y CB -0.307 38.008 38.460 -0.241 0.000 0.976 279 Y HN 0.458 nan 8.280 nan 0.000 0.505 280 S N -0.475 115.230 115.700 0.009 0.000 2.382 280 S HA -0.229 4.242 4.470 0.002 0.000 0.228 280 S C 1.962 176.583 174.600 0.036 0.000 1.027 280 S CA 1.325 59.546 58.200 0.035 0.000 0.991 280 S CB -1.426 61.897 63.200 0.204 0.000 0.823 280 S HN 0.542 nan 8.310 nan 0.000 0.469 281 F N 2.112 122.114 119.950 0.087 0.000 2.102 281 F HA 0.021 4.548 4.527 0.001 0.000 0.298 281 F C 3.071 178.890 175.800 0.031 0.000 1.105 281 F CA 0.622 58.687 58.000 0.108 0.000 1.239 281 F CB -0.559 38.584 39.000 0.238 0.000 0.991 281 F HN 0.356 nan 8.300 nan 0.000 0.474 282 A N -0.400 122.442 122.820 0.038 0.000 1.933 282 A HA -0.159 4.162 4.320 0.002 0.000 0.218 282 A C 2.009 179.479 177.584 -0.190 0.000 1.175 282 A CA 1.428 53.372 52.037 -0.156 0.000 0.628 282 A CB -0.311 18.299 19.000 -0.651 0.000 0.814 282 A HN 0.286 nan 8.150 nan 0.000 0.444 283 M N -1.994 117.416 119.600 -0.317 0.000 2.337 283 M HA 0.207 4.688 4.480 0.002 0.000 0.256 283 M C 1.250 177.478 176.300 -0.120 0.000 1.075 283 M CA 0.822 55.932 55.300 -0.317 0.000 1.024 283 M CB -0.384 31.795 32.600 -0.702 0.000 1.429 283 M HN 0.728 nan 8.290 nan 0.000 0.497 284 G N 2.094 110.877 108.800 -0.027 0.000 2.246 284 G HA2 -0.239 3.722 3.960 0.002 0.000 0.273 284 G HA3 -0.239 3.722 3.960 0.002 0.000 0.273 284 G C -0.082 174.861 174.900 0.073 0.000 1.055 284 G CA 0.402 45.535 45.100 0.054 0.000 0.851 284 G HN 0.570 nan 8.290 nan 0.000 0.500 285 C N 0.105 119.460 119.300 0.092 0.000 3.094 285 C HA 0.507 4.968 4.460 0.002 0.000 0.414 285 C C -0.319 174.822 174.990 0.252 0.000 0.993 285 C CA -1.274 57.836 59.018 0.153 0.000 1.217 285 C CB 0.268 28.071 27.740 0.105 0.000 1.603 285 C HN 0.755 nan 8.230 nan 0.000 0.564 286 W N 8.283 129.629 121.300 0.077 0.000 2.345 286 W HA 0.384 5.046 4.660 0.004 0.000 0.308 286 W C -2.184 174.373 176.519 0.064 0.000 1.273 286 W CA -1.619 55.765 57.345 0.066 0.000 1.243 286 W CB 1.456 30.931 29.460 0.025 0.000 1.260 286 W HN 0.656 nan 8.180 nan 0.000 0.509 287 P HA 0.060 nan 4.420 nan 0.000 0.256 287 P C 0.404 177.384 177.300 -0.534 0.000 1.689 287 P CA 0.079 62.873 63.100 -0.510 0.000 1.124 287 P CB 0.356 31.634 31.700 -0.704 0.000 1.766 288 K N 2.381 122.685 120.400 -0.160 0.000 2.063 288 K HA -0.133 4.188 4.320 0.002 0.000 0.208 288 K C 0.841 177.420 176.600 -0.034 0.000 1.048 288 K CA 1.270 57.588 56.287 0.051 0.000 0.928 288 K CB -0.521 32.085 32.500 0.177 0.000 0.713 288 K HN 0.093 nan 8.250 nan 0.000 0.442 289 N N 1.307 119.957 118.700 -0.083 0.000 2.362 289 N HA 0.094 4.835 4.740 0.002 0.000 0.211 289 N C 0.792 176.220 175.510 -0.136 0.000 1.170 289 N CA 0.791 53.791 53.050 -0.084 0.000 0.828 289 N CB 0.514 38.959 38.487 -0.070 0.000 1.034 289 N HN 0.535 nan 8.380 nan 0.000 0.475 290 G N 1.601 110.277 108.800 -0.207 0.000 2.583 290 G HA2 -0.368 3.593 3.960 0.002 0.000 0.292 290 G HA3 -0.368 3.593 3.960 0.002 0.000 0.292 290 G C 0.972 175.717 174.900 -0.258 0.000 1.203 290 G CA 0.348 45.304 45.100 -0.239 0.000 0.987 290 G HN 0.287 nan 8.290 nan 0.000 0.554 291 L N 0.375 121.491 121.223 -0.180 0.000 2.081 291 L HA -0.101 4.240 4.340 0.002 0.000 0.212 291 L C 3.072 179.882 176.870 -0.100 0.000 1.080 291 L CA 1.770 56.525 54.840 -0.142 0.000 0.754 291 L CB -0.591 41.438 42.059 -0.050 0.000 0.893 291 L HN 0.490 nan 8.230 nan 0.000 0.433 292 L N -0.857 120.316 121.223 -0.085 0.000 2.093 292 L HA -0.202 4.139 4.340 0.002 0.000 0.208 292 L C 2.134 178.943 176.870 -0.101 0.000 1.085 292 L CA 0.998 55.796 54.840 -0.070 0.000 0.755 292 L CB -0.551 41.437 42.059 -0.119 0.000 0.904 292 L HN 0.224 nan 8.230 nan 0.000 0.435 293 D N -0.242 120.064 120.400 -0.158 0.000 2.123 293 D HA -0.125 4.516 4.640 0.002 0.000 0.200 293 D C 2.380 178.533 176.300 -0.245 0.000 0.976 293 D CA 1.187 55.083 54.000 -0.173 0.000 0.831 293 D CB -0.003 40.677 40.800 -0.200 0.000 0.974 293 D HN 0.220 nan 8.370 nan 0.000 0.469 294 M N 0.179 119.522 119.600 -0.429 0.000 2.099 294 M HA -0.131 4.350 4.480 0.002 0.000 0.262 294 M C 1.774 177.964 176.300 -0.182 0.000 1.067 294 M CA 0.896 55.831 55.300 -0.608 0.000 1.124 294 M CB -0.260 31.858 32.600 -0.803 0.000 1.353 294 M HN -0.046 nan 8.290 nan 0.000 0.410 295 N N 0.863 119.487 118.700 -0.127 0.000 2.069 295 N HA -0.146 4.595 4.740 0.002 0.000 0.191 295 N C 1.561 177.061 175.510 -0.016 0.000 1.031 295 N CA 1.287 54.309 53.050 -0.047 0.000 0.852 295 N CB -0.360 38.122 38.487 -0.008 0.000 1.018 295 N HN 0.350 nan 8.380 nan 0.000 0.423 296 K N 0.097 120.483 120.400 -0.023 0.000 2.020 296 K HA -0.098 4.223 4.320 0.002 0.000 0.212 296 K C 2.043 178.656 176.600 0.022 0.000 1.050 296 K CA 1.475 57.759 56.287 -0.005 0.000 0.929 296 K CB -0.558 31.932 32.500 -0.015 0.000 0.714 296 K HN 0.256 nan 8.250 nan 0.000 0.443 297 G N 0.904 109.739 108.800 0.057 0.000 2.448 297 G HA2 -0.172 3.789 3.960 0.002 0.000 0.219 297 G HA3 -0.172 3.789 3.960 0.002 0.000 0.219 297 G C 1.265 176.221 174.900 0.093 0.000 1.127 297 G CA 0.442 45.613 45.100 0.119 0.000 0.766 297 G HN 0.156 nan 8.290 nan 0.000 0.552 298 L N 0.324 121.599 121.223 0.086 0.000 2.667 298 L HA 0.225 4.566 4.340 0.002 0.000 0.232 298 L C 1.017 177.892 176.870 0.008 0.000 1.138 298 L CA -0.117 54.750 54.840 0.046 0.000 0.921 298 L CB 0.154 42.251 42.059 0.063 0.000 1.180 298 L HN 0.077 nan 8.230 nan 0.000 0.487 299 S N 0.987 116.692 115.700 0.008 0.000 3.682 299 S HA -0.153 4.318 4.470 0.002 0.000 0.354 299 S C 0.093 174.684 174.600 -0.015 0.000 1.034 299 S CA 0.501 58.698 58.200 -0.005 0.000 1.084 299 S CB -1.654 61.540 63.200 -0.009 0.000 0.903 299 S HN 0.299 nan 8.310 nan 0.000 0.470 300 L N 0.971 122.185 121.223 -0.015 0.000 2.317 300 L HA 0.418 4.759 4.340 0.002 0.000 0.281 300 L C 0.854 177.714 176.870 -0.016 0.000 1.024 300 L CA -0.565 54.259 54.840 -0.026 0.000 0.810 300 L CB 0.959 42.995 42.059 -0.038 0.000 1.240 300 L HN 0.232 nan 8.230 nan 0.000 0.427 301 Q N 1.141 120.931 119.800 -0.017 0.000 2.314 301 Q HA 0.099 4.440 4.340 0.002 0.000 0.258 301 Q C -0.586 175.415 176.000 0.002 0.000 0.954 301 Q CA -0.338 55.467 55.803 0.003 0.000 0.890 301 Q CB 1.036 29.773 28.738 -0.002 0.000 1.210 301 Q HN 0.402 nan 8.270 nan 0.000 0.410 302 H N 2.045 121.085 119.070 -0.051 0.000 2.964 302 H HA 0.066 4.624 4.556 0.003 0.000 0.328 302 H C -0.405 174.892 175.328 -0.052 0.000 1.030 302 H CA 0.332 56.344 56.048 -0.060 0.000 1.445 302 H CB 0.233 29.953 29.762 -0.071 0.000 1.449 302 H HN 0.435 nan 8.280 nan 0.000 0.581 303 I N 6.173 126.560 120.570 -0.306 0.000 2.352 303 I HA 0.165 4.336 4.170 0.002 0.000 0.290 303 I C 1.434 177.513 176.117 -0.064 0.000 1.036 303 I CA 0.646 61.853 61.300 -0.154 0.000 1.336 303 I CB 0.484 38.380 38.000 -0.173 0.000 1.407 303 I HN 1.025 nan 8.210 nan 0.000 0.497 304 G N 6.482 115.295 108.800 0.020 0.000 2.574 304 G HA2 -0.304 3.657 3.960 0.002 0.000 0.286 304 G HA3 -0.304 3.657 3.960 0.002 0.000 0.286 304 G C 0.087 175.053 174.900 0.110 0.000 1.212 304 G CA -0.226 44.901 45.100 0.045 0.000 0.979 304 G HN 0.696 nan 8.290 nan 0.000 0.557 305 R N 1.354 121.903 120.500 0.081 0.000 2.343 305 R HA 0.524 4.865 4.340 0.002 0.000 0.320 305 R C -2.503 173.833 176.300 0.060 0.000 0.956 305 R CA -1.897 54.236 56.100 0.055 0.000 0.836 305 R CB 1.468 31.788 30.300 0.034 0.000 1.151 305 R HN 0.299 nan 8.270 nan 0.000 0.450 306 P HA -0.040 nan 4.420 nan 0.000 0.265 306 P C -0.922 176.300 177.300 -0.130 0.000 1.187 306 P CA 0.491 63.485 63.100 -0.177 0.000 0.766 306 P CB 0.337 31.783 31.700 -0.422 0.000 0.820 307 H N -1.877 117.193 119.070 0.001 0.000 2.958 307 H HA -0.145 4.412 4.556 0.002 0.000 0.274 307 H C 0.148 175.486 175.328 0.016 0.000 1.184 307 H CA 1.146 57.187 56.048 -0.011 0.000 1.143 307 H CB -1.855 27.873 29.762 -0.056 0.000 1.297 307 H HN 0.435 nan 8.280 nan 0.000 0.356 308 S N -0.109 115.658 115.700 0.112 0.000 2.442 308 S HA 0.536 5.007 4.470 0.002 0.000 0.297 308 S C 1.600 176.254 174.600 0.090 0.000 1.131 308 S CA 0.105 58.374 58.200 0.115 0.000 1.092 308 S CB 1.800 65.055 63.200 0.093 0.000 0.998 308 S HN 0.392 nan 8.310 nan 0.000 0.478 309 G N 4.306 113.179 108.800 0.122 0.000 2.514 309 G HA2 -0.208 3.753 3.960 0.002 0.000 0.217 309 G HA3 -0.208 3.753 3.960 0.002 0.000 0.217 309 G C 1.208 176.106 174.900 -0.004 0.000 1.198 309 G CA 1.187 46.337 45.100 0.083 0.000 0.780 309 G HN 0.751 nan 8.290 nan 0.000 0.565 310 I N 1.014 121.537 120.570 -0.079 0.000 2.226 310 I HA -0.102 4.069 4.170 0.002 0.000 0.245 310 I C 2.032 178.072 176.117 -0.129 0.000 1.100 310 I CA 1.723 62.886 61.300 -0.227 0.000 1.374 310 I CB -0.176 37.474 38.000 -0.584 0.000 1.057 310 I HN 0.050 nan 8.210 nan 0.000 0.413 311 D N 0.439 120.794 120.400 -0.074 0.000 2.144 311 D HA -0.158 4.483 4.640 0.002 0.000 0.200 311 D C 1.816 178.070 176.300 -0.077 0.000 0.978 311 D CA 1.175 55.139 54.000 -0.061 0.000 0.833 311 D CB -0.363 40.430 40.800 -0.012 0.000 0.961 311 D HN 0.364 nan 8.370 nan 0.000 0.470 312 D N -0.181 120.192 120.400 -0.046 0.000 2.123 312 D HA -0.115 4.526 4.640 0.002 0.000 0.196 312 D C 2.151 178.402 176.300 -0.082 0.000 0.992 312 D CA 0.562 54.526 54.000 -0.059 0.000 0.833 312 D CB -0.438 40.346 40.800 -0.026 0.000 0.954 312 D HN 0.201 nan 8.370 nan 0.000 0.455 313 C N 0.702 119.959 119.300 -0.072 0.000 2.432 313 C HA -0.107 4.354 4.460 0.002 0.000 0.277 313 C C 2.445 177.392 174.990 -0.072 0.000 1.249 313 C CA 0.514 59.493 59.018 -0.065 0.000 1.725 313 C CB -0.600 27.107 27.740 -0.055 0.000 2.028 313 C HN 0.383 nan 8.230 nan 0.000 0.477 314 K N 0.744 121.092 120.400 -0.087 0.000 2.097 314 K HA -0.114 4.207 4.320 0.002 0.000 0.206 314 K C 1.799 178.331 176.600 -0.113 0.000 1.049 314 K CA 1.167 57.402 56.287 -0.087 0.000 0.933 314 K CB -0.232 32.214 32.500 -0.091 0.000 0.717 314 K HN 0.544 nan 8.250 nan 0.000 0.442 315 N N 0.965 119.568 118.700 -0.162 0.000 2.171 315 N HA -0.084 4.657 4.740 0.002 0.000 0.184 315 N C 1.918 177.343 175.510 -0.141 0.000 1.021 315 N CA 1.056 53.980 53.050 -0.210 0.000 0.854 315 N CB -0.064 38.219 38.487 -0.340 0.000 0.994 315 N HN 0.144 nan 8.380 nan 0.000 0.426 316 I N 1.559 122.061 120.570 -0.114 0.000 2.163 316 I HA -0.268 3.903 4.170 0.002 0.000 0.243 316 I C 2.469 178.538 176.117 -0.081 0.000 1.085 316 I CA 1.073 62.318 61.300 -0.091 0.000 1.347 316 I CB -0.290 37.664 38.000 -0.076 0.000 1.044 316 I HN 0.067 nan 8.210 nan 0.000 0.408 317 A N 0.638 123.417 122.820 -0.068 0.000 1.902 317 A HA -0.269 4.052 4.320 0.002 0.000 0.217 317 A C 2.076 179.647 177.584 -0.021 0.000 1.181 317 A CA 2.333 54.343 52.037 -0.044 0.000 0.623 317 A CB -0.826 18.162 19.000 -0.019 0.000 0.818 317 A HN 0.459 nan 8.150 nan 0.000 0.443 318 N N 0.057 118.736 118.700 -0.035 0.000 2.120 318 N HA -0.088 4.653 4.740 0.002 0.000 0.188 318 N C 1.466 176.974 175.510 -0.003 0.000 1.024 318 N CA 1.704 54.740 53.050 -0.022 0.000 0.852 318 N CB -0.392 38.059 38.487 -0.060 0.000 1.003 318 N HN 0.523 nan 8.380 nan 0.000 0.424 319 I N -0.016 120.541 120.570 -0.020 0.000 2.226 319 I HA -0.271 3.900 4.170 0.002 0.000 0.245 319 I C 2.257 178.424 176.117 0.082 0.000 1.100 319 I CA 0.972 62.282 61.300 0.016 0.000 1.374 319 I CB -0.214 37.778 38.000 -0.014 0.000 1.057 319 I HN 0.213 nan 8.210 nan 0.000 0.413 320 M N 0.197 119.833 119.600 0.060 0.000 2.086 320 M HA -0.252 4.229 4.480 0.002 0.000 0.261 320 M C 2.419 178.864 176.300 0.242 0.000 1.067 320 M CA 1.775 57.155 55.300 0.134 0.000 1.116 320 M CB -0.441 32.014 32.600 -0.241 0.000 1.348 320 M HN 0.096 nan 8.290 nan 0.000 0.407 321 K N -0.036 120.469 120.400 0.176 0.000 2.044 321 K HA -0.176 4.145 4.320 0.002 0.000 0.210 321 K C 1.725 178.450 176.600 0.208 0.000 1.049 321 K CA 2.137 58.590 56.287 0.277 0.000 0.927 321 K CB -0.115 32.511 32.500 0.210 0.000 0.713 321 K HN 0.256 nan 8.250 nan 0.000 0.443 322 T N 1.402 116.023 114.554 0.110 0.000 2.821 322 T HA -0.072 4.279 4.350 0.002 0.000 0.267 322 T C 1.756 176.476 174.700 0.033 0.000 1.046 322 T CA 1.251 63.376 62.100 0.042 0.000 1.139 322 T CB -0.087 68.781 68.868 0.001 0.000 0.871 322 T HN 0.149 nan 8.240 nan 0.000 0.454 323 L N 0.741 122.002 121.223 0.064 0.000 2.056 323 L HA -0.028 4.313 4.340 0.002 0.000 0.207 323 L C 3.077 179.955 176.870 0.013 0.000 1.078 323 L CA 1.113 55.953 54.840 -0.001 0.000 0.749 323 L CB -0.689 41.330 42.059 -0.066 0.000 0.901 323 L HN 0.230 nan 8.230 nan 0.000 0.433 324 A N -0.441 122.435 122.820 0.093 0.000 1.908 324 A HA -0.309 4.012 4.320 0.002 0.000 0.218 324 A C 2.214 179.514 177.584 -0.473 0.000 1.181 324 A CA 1.749 53.770 52.037 -0.026 0.000 0.627 324 A CB -0.991 18.143 19.000 0.224 0.000 0.818 324 A HN 0.522 nan 8.150 nan 0.000 0.445 325 Y N 0.661 120.507 120.300 -0.756 0.000 2.256 325 Y HA -0.170 4.381 4.550 0.003 0.000 0.288 325 Y C 2.147 177.752 175.900 -0.492 0.000 1.155 325 Y CA 1.959 59.547 58.100 -0.854 0.000 1.203 325 Y CB -0.152 37.993 38.460 -0.525 0.000 0.980 325 Y HN 0.270 nan 8.280 nan 0.000 0.530 326 R N -0.236 120.023 120.500 -0.403 0.000 2.313 326 R HA 0.172 4.513 4.340 0.002 0.000 0.199 326 R C 1.276 177.571 176.300 -0.010 0.000 0.958 326 R CA 0.645 56.563 56.100 -0.303 0.000 1.047 326 R CB -0.110 30.095 30.300 -0.159 0.000 0.955 326 R HN 0.546 nan 8.270 nan 0.000 0.481 327 G N 0.897 109.639 108.800 -0.098 0.000 2.141 327 G HA2 -0.289 3.672 3.960 0.002 0.000 0.231 327 G HA3 -0.289 3.672 3.960 0.002 0.000 0.231 327 G C -0.122 174.757 174.900 -0.036 0.000 0.984 327 G CA -0.510 44.560 45.100 -0.049 0.000 0.660 327 G HN 0.313 nan 8.290 nan 0.000 0.525 328 F N 2.217 122.043 119.950 -0.206 0.000 2.504 328 F HA 0.542 5.069 4.527 0.000 0.000 0.369 328 F C 0.588 176.158 175.800 -0.384 0.000 1.082 328 F CA -0.939 56.870 58.000 -0.319 0.000 1.216 328 F CB 0.379 39.099 39.000 -0.467 0.000 1.108 328 F HN 0.020 nan 8.300 nan 0.000 0.554 329 I N 8.067 128.087 120.570 -0.918 0.000 2.307 329 I HA 0.123 4.294 4.170 0.002 0.000 0.289 329 I C -0.323 175.332 176.117 -0.770 0.000 1.021 329 I CA -0.493 60.456 61.300 -0.585 0.000 1.224 329 I CB 0.108 37.909 38.000 -0.331 0.000 1.376 329 I HN 0.402 nan 8.210 nan 0.000 0.470 330 F N 6.135 126.038 119.950 -0.079 0.000 2.484 330 F HA 0.262 4.789 4.527 0.000 0.000 0.360 330 F C 0.828 176.772 175.800 0.240 0.000 1.101 330 F CA 0.219 58.302 58.000 0.138 0.000 1.251 330 F CB 0.652 39.730 39.000 0.129 0.000 1.132 330 F HN 0.300 nan 8.300 nan 0.000 0.570 331 K N 1.824 122.477 120.400 0.421 0.000 2.469 331 K HA 0.235 4.556 4.320 0.002 0.000 0.254 331 K C -1.026 175.785 176.600 0.352 0.000 0.939 331 K CA -1.231 55.271 56.287 0.359 0.000 0.812 331 K CB 2.174 34.782 32.500 0.182 0.000 1.301 331 K HN 0.556 nan 8.250 nan 0.000 0.433 332 Q N 1.257 121.239 119.800 0.303 0.000 2.304 332 Q HA -0.089 4.252 4.340 0.002 0.000 0.315 332 Q C 0.243 176.331 176.000 0.147 0.000 1.075 332 Q CA 1.026 56.938 55.803 0.182 0.000 0.988 332 Q CB 0.504 29.327 28.738 0.143 0.000 1.146 332 Q HN 0.837 nan 8.270 nan 0.000 0.383 333 T N -0.958 113.642 114.554 0.076 0.000 2.969 333 T HA 0.092 4.443 4.350 0.002 0.000 0.250 333 T C 0.835 175.472 174.700 -0.105 0.000 1.021 333 T CA 0.221 62.370 62.100 0.081 0.000 1.003 333 T CB 0.326 69.300 68.868 0.176 0.000 1.040 333 T HN 0.412 nan 8.240 nan 0.000 0.492 334 S N 1.739 117.199 115.700 -0.400 0.000 2.563 334 S HA 0.151 4.622 4.470 0.002 0.000 0.294 334 S C 0.042 174.444 174.600 -0.330 0.000 1.279 334 S CA -0.322 57.445 58.200 -0.722 0.000 1.069 334 S CB -0.116 62.344 63.200 -1.234 0.000 0.828 334 S HN 0.442 nan 8.310 nan 0.000 0.497 335 K N 5.091 125.351 120.400 -0.233 0.000 2.379 335 K HA 0.249 4.570 4.320 0.002 0.000 0.284 335 K C -1.779 174.767 176.600 -0.089 0.000 1.044 335 K CA -1.216 55.012 56.287 -0.097 0.000 0.974 335 K CB 0.257 32.734 32.500 -0.037 0.000 0.962 335 K HN 0.512 nan 8.250 nan 0.000 0.474 336 P HA 0.000 nan 4.420 nan 0.000 0.216 336 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 336 P CB 0.000 31.704 31.700 0.007 0.000 0.726