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 1a0h_1_A DATA FIRST_RESID 164 DATA SEQUENCE SPLLETcVPD RGREYRGRLA VTTHGSRcLA WSSEQAKALS KDQDFNPAVP DATA SEQUENCE LAENFcRNPD GDEEGAWcYV ADQPGDFEYc DLNYcEEPVD GDLGDRLGED DATA SEQUENCE PDAAIEGRTS EDHFQPFFNE KTFGAGEADC GLRPLFEKKQ VQDQTEKELF DATA SEQUENCE ESYIEGR 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 164 S HA 0.000 nan 4.470 nan 0.000 0.327 164 S C 0.000 174.597 174.600 -0.005 0.000 1.055 164 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 164 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 165 P HA 0.225 nan 4.420 nan 0.000 0.216 165 P C 0.514 177.811 177.300 -0.005 0.000 1.156 165 P CA 0.390 63.487 63.100 -0.004 0.000 0.855 165 P CB 0.101 31.799 31.700 -0.003 0.000 0.786 166 L N -0.265 120.955 121.223 -0.006 0.000 2.855 166 L HA 0.227 4.567 4.340 -0.000 0.000 0.245 166 L C 0.640 177.504 176.870 -0.009 0.000 1.276 166 L CA -0.237 54.599 54.840 -0.007 0.000 1.118 166 L CB -2.137 39.918 42.059 -0.007 0.000 1.444 166 L HN 0.073 nan 8.230 nan 0.000 0.440 167 L N -0.254 120.963 121.223 -0.010 0.000 2.472 167 L HA 0.405 4.745 4.340 -0.000 0.000 0.256 167 L C 1.098 177.961 176.870 -0.012 0.000 1.111 167 L CA -0.203 54.629 54.840 -0.012 0.000 0.800 167 L CB 0.716 42.767 42.059 -0.013 0.000 1.286 167 L HN 0.098 nan 8.230 nan 0.000 0.479 168 E N -0.062 120.130 120.200 -0.013 0.000 2.435 168 E HA 0.092 4.442 4.350 -0.000 0.000 0.254 168 E C -0.250 176.344 176.600 -0.010 0.000 1.289 168 E CA -0.091 56.302 56.400 -0.011 0.000 0.983 168 E CB -0.023 29.674 29.700 -0.006 0.000 1.010 168 E HN 0.627 nan 8.360 nan 0.000 0.509 169 T N -0.665 113.884 114.554 -0.007 0.000 2.729 169 T HA 0.023 4.373 4.350 -0.000 0.000 0.298 169 T C -0.116 174.579 174.700 -0.009 0.000 1.013 169 T CA -0.492 61.605 62.100 -0.006 0.000 0.957 169 T CB 0.386 69.252 68.868 -0.002 0.000 1.130 169 T HN 0.538 nan 8.240 nan 0.000 0.526 170 c N 3.693 122.290 118.600 -0.005 0.000 2.520 170 c HA 0.479 5.049 4.570 -0.000 0.000 0.369 170 c C 0.201 174.290 174.090 -0.001 0.000 1.244 170 c CA -0.919 55.406 56.329 -0.006 0.000 1.677 170 c CB -2.036 40.477 42.510 0.006 0.000 2.324 170 c HN 0.597 nan 8.230 nan 0.000 0.557 171 V N 11.179 131.075 119.914 -0.030 0.000 2.458 171 V HA 0.171 4.291 4.120 -0.000 0.000 0.287 171 V C -1.098 175.021 176.094 0.042 0.000 1.009 171 V CA -0.351 61.937 62.300 -0.019 0.000 1.091 171 V CB 0.191 31.918 31.823 -0.160 0.000 0.960 171 V HN 0.802 nan 8.190 nan 0.000 0.476 172 P HA 0.272 nan 4.420 nan 0.000 0.321 172 P C -0.228 177.132 177.300 0.101 0.000 1.304 172 P CA -0.413 62.732 63.100 0.076 0.000 0.759 172 P CB 0.532 32.261 31.700 0.049 0.000 1.385 173 D N -1.246 119.196 120.400 0.071 0.000 2.764 173 D HA -0.202 4.438 4.640 -0.000 0.000 0.223 173 D C 0.284 176.630 176.300 0.077 0.000 1.207 173 D CA 1.067 55.103 54.000 0.059 0.000 0.614 173 D CB -1.240 39.587 40.800 0.044 0.000 1.007 173 D HN 0.392 nan 8.370 nan 0.000 0.407 174 R N -0.921 119.636 120.500 0.096 0.000 3.301 174 R HA -0.210 4.129 4.340 -0.000 0.000 0.249 174 R C 1.254 177.674 176.300 0.200 0.000 0.964 174 R CA 1.631 57.774 56.100 0.071 0.000 0.653 174 R CB -1.821 28.436 30.300 -0.071 0.000 1.043 174 R HN 0.721 nan 8.270 nan 0.000 0.454 175 G N -1.000 108.001 108.800 0.334 0.000 2.180 175 G HA2 -0.457 3.503 3.960 -0.000 0.000 0.263 175 G HA3 -0.457 3.503 3.960 -0.000 0.000 0.263 175 G C 1.189 176.198 174.900 0.181 0.000 0.989 175 G CA 0.876 46.137 45.100 0.268 0.000 0.692 175 G HN 0.580 nan 8.290 nan 0.000 0.526 176 R N 0.272 120.844 120.500 0.121 0.000 2.088 176 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 176 R C 1.913 178.246 176.300 0.055 0.000 1.136 176 R CA 1.822 57.962 56.100 0.067 0.000 0.926 176 R CB -0.403 29.922 30.300 0.041 0.000 0.837 176 R HN 0.593 nan 8.270 nan 0.000 0.429 177 E N 0.365 120.598 120.200 0.055 0.000 2.405 177 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 177 E C -0.591 176.035 176.600 0.044 0.000 1.149 177 E CA -0.163 56.253 56.400 0.026 0.000 0.933 177 E CB -0.256 29.453 29.700 0.015 0.000 1.028 177 E HN 0.250 nan 8.360 nan 0.000 0.487 178 Y N 1.567 121.842 120.300 -0.041 0.000 2.526 178 Y HA -0.006 4.543 4.550 -0.000 0.000 0.330 178 Y C 0.609 176.477 175.900 -0.053 0.000 1.156 178 Y CA 0.170 58.242 58.100 -0.046 0.000 1.419 178 Y CB 0.374 38.810 38.460 -0.040 0.000 1.250 178 Y HN -0.181 nan 8.280 nan 0.000 0.540 179 R N 4.228 124.296 120.500 -0.720 0.000 2.661 179 R HA 0.249 4.589 4.340 -0.000 0.000 0.429 179 R C 0.395 176.271 176.300 -0.707 0.000 1.044 179 R CA 0.035 55.805 56.100 -0.550 0.000 1.065 179 R CB 0.085 30.224 30.300 -0.267 0.000 1.377 179 R HN 0.968 nan 8.270 nan 0.000 0.600 180 G N -0.016 107.866 108.800 -1.530 0.000 2.546 180 G HA2 0.085 4.045 3.960 -0.000 0.000 0.239 180 G HA3 0.085 4.045 3.960 -0.000 0.000 0.239 180 G C 0.356 175.052 174.900 -0.340 0.000 1.476 180 G CA -0.236 44.392 45.100 -0.787 0.000 1.064 180 G HN 0.192 nan 8.290 nan 0.000 0.561 181 R N -1.773 118.583 120.500 -0.241 0.000 2.566 181 R HA 0.274 4.613 4.340 -0.000 0.000 0.388 181 R C -0.089 176.052 176.300 -0.265 0.000 0.989 181 R CA -0.500 55.201 56.100 -0.665 0.000 1.164 181 R CB 0.033 29.838 30.300 -0.826 0.000 1.459 181 R HN 0.286 nan 8.270 nan 0.000 0.553 182 L N 1.006 122.272 121.223 0.073 0.000 2.477 182 L HA 0.344 4.684 4.340 -0.000 0.000 0.272 182 L C 0.185 177.169 176.870 0.189 0.000 1.157 182 L CA 0.309 55.204 54.840 0.093 0.000 0.889 182 L CB 0.930 43.034 42.059 0.074 0.000 1.158 182 L HN 0.209 nan 8.230 nan 0.000 0.473 183 A N 5.759 128.678 122.820 0.164 0.000 2.911 183 A HA 0.629 4.948 4.320 -0.000 0.000 0.304 183 A C -0.814 176.844 177.584 0.123 0.000 1.144 183 A CA -0.320 51.842 52.037 0.207 0.000 0.988 183 A CB -0.186 18.975 19.000 0.269 0.000 1.141 183 A HN 0.469 nan 8.150 nan 0.000 0.552 184 V N 0.296 120.270 119.914 0.099 0.000 2.808 184 V HA 0.525 4.645 4.120 -0.000 0.000 0.308 184 V C 0.306 176.444 176.094 0.073 0.000 1.099 184 V CA -0.401 61.944 62.300 0.074 0.000 0.920 184 V CB 1.856 33.715 31.823 0.059 0.000 1.014 184 V HN 0.562 nan 8.190 nan 0.000 0.425 185 T N -0.510 114.082 114.554 0.063 0.000 2.874 185 T HA 0.241 4.591 4.350 -0.000 0.000 0.281 185 T C 1.186 175.920 174.700 0.057 0.000 0.994 185 T CA 0.183 62.312 62.100 0.048 0.000 1.015 185 T CB 1.303 70.162 68.868 -0.015 0.000 1.028 185 T HN 0.635 nan 8.240 nan 0.000 0.523 186 T N 0.278 114.862 114.554 0.050 0.000 2.833 186 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 186 T C 1.555 176.358 174.700 0.172 0.000 1.054 186 T CA 1.594 63.754 62.100 0.100 0.000 1.135 186 T CB -0.650 68.290 68.868 0.119 0.000 0.869 186 T HN 0.767 nan 8.240 nan 0.000 0.466 187 H N 0.102 119.188 119.070 0.027 0.000 2.518 187 H HA 0.154 4.710 4.556 -0.000 0.000 0.289 187 H C 1.881 177.217 175.328 0.014 0.000 1.051 187 H CA 0.153 56.206 56.048 0.009 0.000 1.280 187 H CB 0.007 29.762 29.762 -0.011 0.000 1.380 187 H HN 0.528 nan 8.280 nan 0.000 0.566 188 G N 0.801 109.686 108.800 0.141 0.000 2.134 188 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.209 188 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.209 188 G C 0.188 175.133 174.900 0.074 0.000 0.993 188 G CA 0.346 45.498 45.100 0.086 0.000 0.669 188 G HN 0.430 nan 8.290 nan 0.000 0.519 189 S N -0.051 115.698 115.700 0.082 0.000 2.713 189 S HA 0.725 5.195 4.470 -0.000 0.000 0.283 189 S C 1.840 176.473 174.600 0.054 0.000 1.161 189 S CA 0.262 58.501 58.200 0.065 0.000 0.999 189 S CB 0.822 64.066 63.200 0.073 0.000 1.039 189 S HN 0.730 nan 8.310 nan 0.000 0.548 190 R N 1.199 121.728 120.500 0.047 0.000 0.855 190 R HA 0.228 4.568 4.340 -0.000 0.000 0.046 190 R C 0.147 176.473 176.300 0.044 0.000 0.423 190 R CA 0.160 56.287 56.100 0.044 0.000 2.157 190 R CB -1.451 28.870 30.300 0.035 0.000 0.469 190 R HN 0.593 nan 8.270 nan 0.000 0.801 191 c N -1.652 116.964 118.600 0.027 0.000 3.136 191 c HA 0.443 5.012 4.570 -0.000 0.000 0.376 191 c C -1.734 172.326 174.090 -0.050 0.000 1.114 191 c CA -0.814 55.514 56.329 -0.002 0.000 1.110 191 c CB 1.020 43.544 42.510 0.023 0.000 1.452 191 c HN 0.547 nan 8.230 nan 0.000 0.542 192 L N 3.425 124.578 121.223 -0.117 0.000 2.330 192 L HA 0.775 5.115 4.340 -0.000 0.000 0.271 192 L C 0.822 177.526 176.870 -0.277 0.000 1.013 192 L CA -0.052 54.703 54.840 -0.142 0.000 0.816 192 L CB 1.264 43.265 42.059 -0.097 0.000 1.287 192 L HN 0.893 nan 8.230 nan 0.000 0.435 193 A N 1.381 124.089 122.820 -0.186 0.000 2.513 193 A HA 0.014 4.334 4.320 -0.000 0.000 0.274 193 A C 0.675 178.163 177.584 -0.160 0.000 1.115 193 A CA 0.037 51.974 52.037 -0.166 0.000 0.792 193 A CB -0.747 18.210 19.000 -0.072 0.000 1.053 193 A HN 0.818 nan 8.150 nan 0.000 0.515 194 W N 2.597 123.884 121.300 -0.022 0.000 2.255 194 W HA -0.272 4.388 4.660 -0.000 0.000 0.318 194 W C 1.422 177.948 176.519 0.012 0.000 1.277 194 W CA 1.910 59.263 57.345 0.014 0.000 1.286 194 W CB -0.258 29.171 29.460 -0.051 0.000 1.132 194 W HN 0.785 nan 8.180 nan 0.000 0.504 195 S N -0.156 115.645 115.700 0.168 0.000 2.528 195 S HA 0.636 5.106 4.470 -0.000 0.000 0.303 195 S C -0.305 174.308 174.600 0.023 0.000 1.123 195 S CA -0.389 57.867 58.200 0.094 0.000 1.138 195 S CB 1.059 64.310 63.200 0.086 0.000 0.984 195 S HN 0.105 nan 8.310 nan 0.000 0.474 196 S N 1.948 117.640 115.700 -0.013 0.000 2.671 196 S HA 0.506 4.975 4.470 -0.000 0.000 0.277 196 S C 0.272 174.844 174.600 -0.046 0.000 1.165 196 S CA -0.991 57.187 58.200 -0.037 0.000 0.822 196 S CB 0.638 63.799 63.200 -0.065 0.000 1.150 196 S HN 0.363 nan 8.310 nan 0.000 0.479 197 E N 0.722 120.897 120.200 -0.041 0.000 2.160 197 E HA -0.135 4.214 4.350 -0.000 0.000 0.195 197 E C 1.612 178.177 176.600 -0.059 0.000 0.991 197 E CA 1.690 58.066 56.400 -0.038 0.000 0.810 197 E CB -0.337 29.346 29.700 -0.028 0.000 0.742 197 E HN 0.584 nan 8.360 nan 0.000 0.466 198 Q N 0.254 120.004 119.800 -0.084 0.000 2.063 198 Q HA 0.216 4.556 4.340 -0.000 0.000 0.194 198 Q C 2.182 178.052 176.000 -0.217 0.000 0.974 198 Q CA 1.477 57.209 55.803 -0.118 0.000 0.827 198 Q CB -0.551 28.125 28.738 -0.104 0.000 0.902 198 Q HN 0.308 nan 8.270 nan 0.000 0.462 199 A N 0.338 122.977 122.820 -0.300 0.000 2.121 199 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 199 A C 1.745 179.172 177.584 -0.262 0.000 1.154 199 A CA 1.310 53.026 52.037 -0.535 0.000 0.679 199 A CB -0.192 18.512 19.000 -0.493 0.000 0.795 199 A HN 0.023 nan 8.150 nan 0.000 0.458 200 K N -0.596 119.737 120.400 -0.112 0.000 2.444 200 K HA 0.373 4.692 4.320 -0.000 0.000 0.193 200 K C 1.493 178.071 176.600 -0.036 0.000 1.024 200 K CA 0.789 57.063 56.287 -0.022 0.000 1.077 200 K CB -0.192 32.313 32.500 0.009 0.000 0.833 200 K HN 0.363 nan 8.250 nan 0.000 0.517 201 A N -0.253 122.523 122.820 -0.074 0.000 1.973 201 A HA 0.083 4.403 4.320 -0.000 0.000 0.210 201 A C 1.508 179.063 177.584 -0.048 0.000 1.200 201 A CA 0.280 52.286 52.037 -0.051 0.000 0.707 201 A CB -0.101 18.871 19.000 -0.048 0.000 0.862 201 A HN 0.143 nan 8.150 nan 0.000 0.461 202 L N 0.373 121.544 121.223 -0.086 0.000 2.141 202 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 202 L C 2.305 179.219 176.870 0.072 0.000 1.094 202 L CA 1.713 56.549 54.840 -0.007 0.000 0.763 202 L CB -1.316 40.710 42.059 -0.054 0.000 0.908 202 L HN 0.318 nan 8.230 nan 0.000 0.437 203 S N -0.819 114.913 115.700 0.053 0.000 2.436 203 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 203 S C 1.354 175.861 174.600 -0.154 0.000 1.014 203 S CA 0.298 58.488 58.200 -0.017 0.000 0.950 203 S CB -0.087 63.226 63.200 0.188 0.000 0.784 203 S HN 0.279 nan 8.310 nan 0.000 0.504 204 K N 1.538 121.898 120.400 -0.067 0.000 2.978 204 K HA -0.039 4.281 4.320 -0.000 0.000 0.261 204 K C -0.438 176.124 176.600 -0.064 0.000 1.181 204 K CA 0.421 56.672 56.287 -0.060 0.000 1.164 204 K CB -0.162 32.319 32.500 -0.031 0.000 1.331 204 K HN 0.052 nan 8.250 nan 0.000 0.266 205 D N -1.057 119.280 120.400 -0.104 0.000 1.779 205 D HA -0.073 4.567 4.640 -0.000 0.000 0.814 205 D C -0.114 176.120 176.300 -0.110 0.000 0.417 205 D CA 0.156 54.110 54.000 -0.077 0.000 1.336 205 D CB 0.087 40.862 40.800 -0.042 0.000 1.059 205 D HN 0.330 nan 8.370 nan 0.000 0.370 206 Q N 0.295 119.974 119.800 -0.201 0.000 2.447 206 Q HA 0.367 4.706 4.340 -0.000 0.000 0.180 206 Q C -0.610 175.267 176.000 -0.205 0.000 1.135 206 Q CA 0.194 55.862 55.803 -0.225 0.000 1.206 206 Q CB 0.462 28.980 28.738 -0.368 0.000 1.351 206 Q HN -0.095 nan 8.270 nan 0.000 0.646 207 D N -0.359 119.962 120.400 -0.131 0.000 2.552 207 D HA 0.258 4.898 4.640 -0.000 0.000 0.285 207 D C -1.231 175.149 176.300 0.133 0.000 1.206 207 D CA -0.205 53.779 54.000 -0.025 0.000 0.826 207 D CB -0.011 40.793 40.800 0.006 0.000 1.179 207 D HN 0.132 nan 8.370 nan 0.000 0.508 208 F N 1.306 121.286 119.950 0.050 0.000 2.331 208 F HA 0.418 4.944 4.527 -0.000 0.000 0.293 208 F C 1.217 177.021 175.800 0.007 0.000 1.277 208 F CA -0.818 57.208 58.000 0.042 0.000 1.204 208 F CB 0.199 39.222 39.000 0.039 0.000 1.374 208 F HN 0.274 nan 8.300 nan 0.000 0.520 209 N N -1.044 117.777 118.700 0.201 0.000 2.504 209 N HA 0.388 5.128 4.740 -0.000 0.000 0.268 209 N C -2.777 172.722 175.510 -0.017 0.000 1.184 209 N CA -1.054 52.037 53.050 0.068 0.000 0.875 209 N CB 1.847 40.363 38.487 0.049 0.000 1.630 209 N HN 0.027 nan 8.380 nan 0.000 0.486 210 P HA 0.126 nan 4.420 nan 0.000 0.202 210 P C 0.519 177.767 177.300 -0.086 0.000 1.027 210 P CA 2.199 65.261 63.100 -0.063 0.000 0.791 210 P CB -0.170 31.506 31.700 -0.039 0.000 0.612 211 A N -2.887 119.896 122.820 -0.062 0.000 1.282 211 A HA -0.232 4.088 4.320 -0.000 0.000 0.224 211 A C 0.543 178.080 177.584 -0.077 0.000 0.457 211 A CA 2.033 54.034 52.037 -0.059 0.000 1.095 211 A CB -2.653 16.314 19.000 -0.056 0.000 1.470 211 A HN 0.618 nan 8.150 nan 0.000 0.723 212 V N -3.100 116.747 119.914 -0.112 0.000 2.686 212 V HA 0.741 4.860 4.120 -0.000 0.000 0.306 212 V C -2.340 173.640 176.094 -0.190 0.000 1.065 212 V CA -1.545 60.675 62.300 -0.133 0.000 0.894 212 V CB 1.696 33.440 31.823 -0.132 0.000 1.004 212 V HN 0.847 nan 8.190 nan 0.000 0.424 213 P HA 0.118 nan 4.420 nan 0.000 0.271 213 P C -0.275 176.823 177.300 -0.338 0.000 1.233 213 P CA -0.065 62.911 63.100 -0.207 0.000 0.795 213 P CB 1.004 32.620 31.700 -0.140 0.000 0.936 214 L N 0.507 121.492 121.223 -0.396 0.000 2.657 214 L HA 0.295 4.635 4.340 -0.000 0.000 0.239 214 L C 0.880 177.527 176.870 -0.372 0.000 1.215 214 L CA -0.745 53.681 54.840 -0.690 0.000 1.161 214 L CB -0.191 41.442 42.059 -0.709 0.000 1.436 214 L HN 0.365 nan 8.230 nan 0.000 0.414 215 A N 1.032 123.675 122.820 -0.296 0.000 2.505 215 A HA 0.148 4.468 4.320 -0.000 0.000 0.271 215 A C 1.093 178.383 177.584 -0.490 0.000 1.112 215 A CA 0.176 52.057 52.037 -0.260 0.000 0.781 215 A CB 0.008 18.932 19.000 -0.127 0.000 1.059 215 A HN 0.852 nan 8.150 nan 0.000 0.508 216 E N 1.007 121.035 120.200 -0.288 0.000 3.498 216 E HA -0.351 3.999 4.350 -0.000 0.000 0.442 216 E C 0.805 177.310 176.600 -0.158 0.000 1.565 216 E CA 2.681 58.913 56.400 -0.280 0.000 1.284 216 E CB -0.462 28.979 29.700 -0.432 0.000 1.343 216 E HN 1.042 nan 8.360 nan 0.000 0.403 217 N N -0.034 118.419 118.700 -0.412 0.000 2.301 217 N HA 0.099 4.839 4.740 -0.000 0.000 0.247 217 N C -1.047 174.525 175.510 0.104 0.000 1.347 217 N CA -0.153 52.785 53.050 -0.186 0.000 0.844 217 N CB -0.043 38.372 38.487 -0.121 0.000 1.332 217 N HN 0.043 nan 8.380 nan 0.000 0.494 218 F N 1.442 121.611 119.950 0.365 0.000 2.412 218 F HA 0.366 4.893 4.527 -0.000 0.000 0.348 218 F C 1.299 177.377 175.800 0.463 0.000 1.102 218 F CA -1.972 56.213 58.000 0.309 0.000 1.196 218 F CB 0.045 39.165 39.000 0.200 0.000 1.144 218 F HN -0.050 nan 8.300 nan 0.000 0.541 219 c N 4.961 123.876 118.600 0.525 0.000 2.275 219 c HA 0.120 4.690 4.570 -0.000 0.000 0.391 219 c C 0.831 175.143 174.090 0.371 0.000 1.503 219 c CA -0.205 56.366 56.329 0.403 0.000 1.502 219 c CB -1.315 41.328 42.510 0.221 0.000 2.529 219 c HN 0.578 nan 8.230 nan 0.000 0.588 220 R N 2.282 122.870 120.500 0.147 0.000 2.836 220 R HA 0.362 4.701 4.340 -0.000 0.000 0.269 220 R C -0.427 175.611 176.300 -0.437 0.000 1.010 220 R CA -0.753 55.211 56.100 -0.227 0.000 0.930 220 R CB 1.114 30.945 30.300 -0.782 0.000 1.218 220 R HN 0.637 nan 8.270 nan 0.000 0.473 221 N N 2.227 120.736 118.700 -0.317 0.000 2.660 221 N HA 0.155 4.895 4.740 -0.000 0.000 0.316 221 N C -1.732 173.629 175.510 -0.249 0.000 1.774 221 N CA -1.914 51.011 53.050 -0.208 0.000 0.946 221 N CB 0.398 38.896 38.487 0.018 0.000 1.322 221 N HN 0.222 nan 8.380 nan 0.000 0.492 222 P HA -0.166 nan 4.420 nan 0.000 0.214 222 P C 0.665 177.856 177.300 -0.181 0.000 1.163 222 P CA 1.461 64.234 63.100 -0.545 0.000 0.889 222 P CB 0.112 31.091 31.700 -1.202 0.000 0.790 223 D N -1.067 119.346 120.400 0.022 0.000 2.392 223 D HA -0.030 4.610 4.640 -0.000 0.000 0.228 223 D C 1.369 177.783 176.300 0.190 0.000 1.003 223 D CA 1.044 55.236 54.000 0.320 0.000 0.917 223 D CB -1.181 39.936 40.800 0.528 0.000 0.890 223 D HN 0.380 nan 8.370 nan 0.000 0.532 224 G N 1.037 109.911 108.800 0.124 0.000 2.160 224 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 224 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 224 G C -0.218 174.751 174.900 0.115 0.000 1.022 224 G CA 0.103 45.258 45.100 0.091 0.000 0.741 224 G HN 0.547 nan 8.290 nan 0.000 0.508 225 D N 1.187 121.708 120.400 0.201 0.000 2.451 225 D HA 0.086 4.726 4.640 -0.000 0.000 0.254 225 D C 1.850 178.193 176.300 0.072 0.000 1.204 225 D CA 0.453 54.561 54.000 0.181 0.000 0.896 225 D CB 0.503 41.502 40.800 0.332 0.000 1.136 225 D HN 0.660 nan 8.370 nan 0.000 0.499 226 E N 2.859 123.065 120.200 0.010 0.000 2.472 226 E HA -0.156 4.194 4.350 -0.000 0.000 0.200 226 E C 0.767 177.258 176.600 -0.182 0.000 1.046 226 E CA 0.491 56.853 56.400 -0.063 0.000 0.871 226 E CB 0.164 29.838 29.700 -0.043 0.000 0.806 226 E HN 0.498 nan 8.360 nan 0.000 0.533 227 E N 1.013 121.058 120.200 -0.257 0.000 2.479 227 E HA 0.128 4.478 4.350 -0.000 0.000 0.193 227 E C 0.430 176.564 176.600 -0.777 0.000 1.049 227 E CA 0.524 56.609 56.400 -0.525 0.000 0.870 227 E CB 0.569 29.903 29.700 -0.611 0.000 0.944 227 E HN 0.368 nan 8.360 nan 0.000 0.492 228 G N 0.315 108.833 108.800 -0.470 0.000 2.440 228 G HA2 0.023 3.983 3.960 -0.000 0.000 0.684 228 G HA3 0.023 3.983 3.960 -0.000 0.000 0.684 228 G C -0.623 174.382 174.900 0.175 0.000 1.309 228 G CA -0.527 44.388 45.100 -0.309 0.000 0.931 228 G HN 0.249 nan 8.290 nan 0.000 0.612 229 A N 0.404 123.412 122.820 0.313 0.000 2.462 229 A HA 0.670 4.990 4.320 -0.000 0.000 0.243 229 A C 0.436 178.281 177.584 0.436 0.000 1.076 229 A CA 1.050 53.230 52.037 0.239 0.000 0.773 229 A CB -0.009 19.030 19.000 0.065 0.000 1.010 229 A HN 1.904 nan 8.150 nan 0.000 0.493 230 W N -0.122 121.383 121.300 0.341 0.000 3.032 230 W HA 0.643 5.302 4.660 -0.000 0.000 0.341 230 W C -1.250 175.436 176.519 0.279 0.000 1.202 230 W CA -1.419 56.136 57.345 0.350 0.000 1.132 230 W CB 0.462 30.201 29.460 0.466 0.000 1.465 230 W HN 0.622 nan 8.180 nan 0.000 0.576 231 c N 0.321 119.118 118.600 0.328 0.000 2.630 231 c HA 0.682 5.252 4.570 -0.000 0.000 0.346 231 c C -0.764 173.410 174.090 0.140 0.000 1.245 231 c CA -0.140 56.221 56.329 0.053 0.000 1.804 231 c CB 1.323 43.872 42.510 0.066 0.000 2.279 231 c HN 0.530 nan 8.230 nan 0.000 0.498 232 Y N 0.417 120.683 120.300 -0.058 0.000 2.330 232 Y HA 0.367 4.917 4.550 -0.000 0.000 0.336 232 Y C 0.863 176.775 175.900 0.020 0.000 1.036 232 Y CA 0.077 58.226 58.100 0.083 0.000 1.125 232 Y CB 1.379 39.816 38.460 -0.039 0.000 1.194 232 Y HN 0.386 nan 8.280 nan 0.000 0.469 233 V N 2.190 122.243 119.914 0.232 0.000 2.949 233 V HA 0.252 4.372 4.120 -0.000 0.000 0.245 233 V C 0.791 176.942 176.094 0.095 0.000 1.086 233 V CA 1.383 63.752 62.300 0.117 0.000 1.097 233 V CB 0.027 31.895 31.823 0.075 0.000 0.762 233 V HN 0.845 nan 8.190 nan 0.000 0.470 234 A N 0.733 123.626 122.820 0.121 0.000 3.613 234 A HA 0.490 4.809 4.320 -0.000 0.000 0.276 234 A C 0.360 177.980 177.584 0.061 0.000 1.115 234 A CA 0.515 52.594 52.037 0.070 0.000 0.652 234 A CB 0.239 19.273 19.000 0.058 0.000 1.498 234 A HN 0.334 nan 8.150 nan 0.000 0.710 235 D N -1.591 118.832 120.400 0.037 0.000 2.431 235 D HA 0.123 4.762 4.640 -0.000 0.000 0.227 235 D C 0.368 176.691 176.300 0.038 0.000 1.030 235 D CA 0.082 54.089 54.000 0.012 0.000 0.897 235 D CB -0.104 40.692 40.800 -0.008 0.000 1.058 235 D HN 0.241 nan 8.370 nan 0.000 0.500 236 Q N 1.389 121.220 119.800 0.052 0.000 2.492 236 Q HA 0.209 4.549 4.340 -0.000 0.000 0.238 236 Q C -2.029 174.026 176.000 0.091 0.000 1.045 236 Q CA -1.466 54.370 55.803 0.056 0.000 0.934 236 Q CB -0.171 28.594 28.738 0.044 0.000 1.276 236 Q HN 0.260 nan 8.270 nan 0.000 0.521 237 P HA -0.020 nan 4.420 nan 0.000 0.268 237 P C 0.332 177.707 177.300 0.124 0.000 1.205 237 P CA 0.753 63.917 63.100 0.107 0.000 0.771 237 P CB 0.429 32.171 31.700 0.070 0.000 0.858 238 G N 2.601 111.519 108.800 0.196 0.000 2.168 238 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.263 238 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.263 238 G C 0.532 175.500 174.900 0.114 0.000 0.977 238 G CA 0.192 45.408 45.100 0.193 0.000 0.659 238 G HN 0.519 nan 8.290 nan 0.000 0.533 239 D N -0.004 120.509 120.400 0.188 0.000 2.323 239 D HA 0.278 4.918 4.640 -0.000 0.000 0.239 239 D C 1.146 177.548 176.300 0.171 0.000 1.129 239 D CA 0.079 54.157 54.000 0.130 0.000 0.865 239 D CB -0.322 40.559 40.800 0.135 0.000 0.913 239 D HN 0.584 nan 8.370 nan 0.000 0.517 240 F N -0.039 119.907 119.950 -0.006 0.000 2.403 240 F HA 0.715 5.242 4.527 -0.000 0.000 0.326 240 F C 0.012 175.709 175.800 -0.170 0.000 1.099 240 F CA -1.043 56.927 58.000 -0.050 0.000 1.036 240 F CB 0.891 39.779 39.000 -0.188 0.000 1.336 240 F HN -0.309 nan 8.300 nan 0.000 0.497 241 E N -0.786 119.239 120.200 -0.291 0.000 2.390 241 E HA 0.253 4.603 4.350 -0.000 0.000 0.280 241 E C -1.797 174.745 176.600 -0.096 0.000 0.992 241 E CA -0.876 55.202 56.400 -0.536 0.000 0.790 241 E CB 1.738 31.123 29.700 -0.525 0.000 1.248 241 E HN 0.473 nan 8.360 nan 0.000 0.447 242 Y N 0.042 120.311 120.300 -0.052 0.000 2.260 242 Y HA 0.262 4.812 4.550 -0.000 0.000 0.339 242 Y C 0.508 176.474 175.900 0.110 0.000 1.317 242 Y CA -0.935 57.255 58.100 0.150 0.000 1.514 242 Y CB 0.655 39.173 38.460 0.096 0.000 1.382 242 Y HN 0.452 nan 8.280 nan 0.000 0.581 243 c N 0.910 119.730 118.600 0.366 0.000 2.435 243 c HA 0.215 4.784 4.570 -0.000 0.000 0.333 243 c C 0.201 174.399 174.090 0.179 0.000 1.202 243 c CA -1.152 55.295 56.329 0.197 0.000 1.830 243 c CB 1.153 43.733 42.510 0.117 0.000 2.326 243 c HN 0.658 nan 8.230 nan 0.000 0.507 244 D N 1.836 122.291 120.400 0.090 0.000 2.713 244 D HA 0.114 4.754 4.640 -0.000 0.000 0.229 244 D C 0.783 177.036 176.300 -0.078 0.000 1.136 244 D CA 0.052 54.093 54.000 0.068 0.000 1.010 244 D CB 0.469 41.302 40.800 0.055 0.000 1.084 244 D HN 0.413 nan 8.370 nan 0.000 0.495 245 L N 2.062 123.124 121.223 -0.269 0.000 2.376 245 L HA -0.012 4.328 4.340 -0.000 0.000 0.219 245 L C 0.576 177.088 176.870 -0.597 0.000 1.133 245 L CA 0.689 55.138 54.840 -0.651 0.000 0.816 245 L CB -0.669 40.646 42.059 -1.240 0.000 0.933 245 L HN 0.407 nan 8.230 nan 0.000 0.449 246 N N -1.640 116.822 118.700 -0.396 0.000 2.765 246 N HA -0.245 4.495 4.740 -0.000 0.000 0.254 246 N C -0.826 174.572 175.510 -0.187 0.000 1.094 246 N CA 0.191 53.136 53.050 -0.174 0.000 0.680 246 N CB -1.465 36.947 38.487 -0.125 0.000 0.902 246 N HN 0.240 nan 8.380 nan 0.000 0.557 247 Y N -0.219 120.051 120.300 -0.049 0.000 2.330 247 Y HA 0.189 4.739 4.550 -0.000 0.000 0.341 247 Y C 2.047 177.932 175.900 -0.025 0.000 1.278 247 Y CA -0.502 57.572 58.100 -0.043 0.000 1.453 247 Y CB 0.160 38.587 38.460 -0.055 0.000 1.342 247 Y HN 0.292 nan 8.280 nan 0.000 0.590 248 c N 0.002 118.687 118.600 0.141 0.000 2.928 248 c HA -0.046 4.524 4.570 -0.000 0.000 0.291 248 c C 0.943 175.068 174.090 0.059 0.000 1.260 248 c CA 0.752 57.126 56.329 0.074 0.000 1.756 248 c CB -0.482 42.061 42.510 0.055 0.000 2.125 248 c HN 0.726 nan 8.230 nan 0.000 0.467 249 E N 0.649 120.878 120.200 0.048 0.000 2.232 249 E HA 0.373 4.723 4.350 -0.000 0.000 0.264 249 E C -0.623 175.981 176.600 0.007 0.000 0.973 249 E CA -0.193 56.221 56.400 0.024 0.000 0.849 249 E CB 0.779 30.488 29.700 0.015 0.000 1.198 249 E HN 0.382 nan 8.360 nan 0.000 0.407 250 E N 2.167 122.363 120.200 -0.005 0.000 2.418 250 E HA 0.112 4.462 4.350 -0.000 0.000 0.261 250 E C -1.930 174.646 176.600 -0.040 0.000 1.070 250 E CA -0.924 55.461 56.400 -0.026 0.000 0.931 250 E CB -0.206 29.483 29.700 -0.018 0.000 0.954 250 E HN 0.199 nan 8.360 nan 0.000 0.439 251 P HA -0.018 nan 4.420 nan 0.000 0.271 251 P C -0.482 176.793 177.300 -0.043 0.000 1.233 251 P CA -0.247 62.810 63.100 -0.072 0.000 0.789 251 P CB 0.482 32.119 31.700 -0.105 0.000 0.951 252 V N 0.931 120.823 119.914 -0.036 0.000 3.051 252 V HA 0.092 4.212 4.120 -0.000 0.000 0.306 252 V C 0.623 176.706 176.094 -0.019 0.000 1.083 252 V CA 0.368 62.655 62.300 -0.022 0.000 1.104 252 V CB 0.018 31.831 31.823 -0.017 0.000 1.027 252 V HN 0.527 nan 8.190 nan 0.000 0.483 253 D N 2.160 122.553 120.400 -0.012 0.000 2.412 253 D HA 0.273 4.913 4.640 -0.000 0.000 0.276 253 D C 0.366 176.664 176.300 -0.005 0.000 1.196 253 D CA -0.075 53.920 54.000 -0.009 0.000 0.905 253 D CB 1.420 42.216 40.800 -0.007 0.000 1.081 253 D HN 0.774 nan 8.370 nan 0.000 0.502 254 G N 1.487 110.284 108.800 -0.004 0.000 2.428 254 G HA2 0.014 3.974 3.960 -0.000 0.000 0.293 254 G HA3 0.014 3.974 3.960 -0.000 0.000 0.293 254 G C 0.362 175.263 174.900 0.001 0.000 1.059 254 G CA -0.458 44.641 45.100 -0.001 0.000 1.194 254 G HN 0.202 nan 8.290 nan 0.000 0.435 255 D N 4.206 124.608 120.400 0.002 0.000 2.512 255 D HA -0.081 4.559 4.640 -0.000 0.000 0.283 255 D C 1.603 177.907 176.300 0.006 0.000 1.456 255 D CA 0.093 54.095 54.000 0.004 0.000 1.224 255 D CB 0.608 41.410 40.800 0.005 0.000 1.140 255 D HN 0.224 nan 8.370 nan 0.000 0.553 256 L N 1.369 122.596 121.223 0.007 0.000 4.932 256 L HA -0.305 4.035 4.340 -0.000 0.000 0.053 256 L C 1.484 178.360 176.870 0.009 0.000 3.391 256 L CA 2.527 57.373 54.840 0.009 0.000 1.344 256 L CB -1.689 40.377 42.059 0.012 0.000 3.088 256 L HN 0.528 nan 8.230 nan 0.000 0.942 257 G N -0.600 108.206 108.800 0.010 0.000 3.474 257 G HA2 0.182 4.142 3.960 -0.000 0.000 0.269 257 G HA3 0.182 4.142 3.960 -0.000 0.000 0.269 257 G C 0.676 175.579 174.900 0.006 0.000 1.339 257 G CA 0.703 45.808 45.100 0.008 0.000 1.258 257 G HN 0.694 nan 8.290 nan 0.000 0.560 258 D N 0.063 120.466 120.400 0.005 0.000 2.240 258 D HA 0.030 4.670 4.640 -0.000 0.000 0.206 258 D C 1.270 177.572 176.300 0.002 0.000 0.963 258 D CA 0.315 54.317 54.000 0.004 0.000 0.863 258 D CB 0.273 41.075 40.800 0.003 0.000 0.973 258 D HN 0.070 nan 8.370 nan 0.000 0.501 259 R N 1.487 121.988 120.500 0.003 0.000 2.198 259 R HA 0.212 4.552 4.340 -0.000 0.000 0.339 259 R C 1.376 177.677 176.300 0.002 0.000 1.020 259 R CA -0.207 55.895 56.100 0.002 0.000 0.864 259 R CB 1.143 31.445 30.300 0.003 0.000 1.105 259 R HN 0.253 nan 8.270 nan 0.000 0.463 260 L N 1.711 122.934 121.223 -0.000 0.000 1.952 260 L HA -0.083 4.256 4.340 -0.000 0.000 0.231 260 L C 1.041 177.908 176.870 -0.005 0.000 1.088 260 L CA 1.634 56.473 54.840 -0.003 0.000 0.802 260 L CB -0.927 41.129 42.059 -0.005 0.000 0.903 260 L HN 0.768 nan 8.230 nan 0.000 0.439 261 G N 0.552 109.348 108.800 -0.007 0.000 2.545 261 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.279 261 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.279 261 G C -0.199 174.687 174.900 -0.023 0.000 1.131 261 G CA 0.265 45.358 45.100 -0.011 0.000 1.100 261 G HN 0.741 nan 8.290 nan 0.000 0.525 262 E N 0.382 120.566 120.200 -0.026 0.000 2.481 262 E HA 0.251 4.601 4.350 -0.000 0.000 0.240 262 E C 1.224 177.785 176.600 -0.065 0.000 1.193 262 E CA 0.536 56.913 56.400 -0.039 0.000 0.955 262 E CB 0.070 29.749 29.700 -0.034 0.000 1.006 262 E HN 0.501 nan 8.360 nan 0.000 0.483 263 D N 3.961 124.314 120.400 -0.078 0.000 1.850 263 D HA -0.007 4.633 4.640 -0.000 0.000 0.296 263 D C -1.420 174.739 176.300 -0.235 0.000 1.035 263 D CA 0.555 54.477 54.000 -0.130 0.000 0.860 263 D CB -0.206 40.532 40.800 -0.104 0.000 1.144 263 D HN 0.456 nan 8.370 nan 0.000 0.423 264 P HA 0.302 nan 4.420 nan 0.000 0.209 264 P C -1.348 175.948 177.300 -0.006 0.000 1.872 264 P CA 0.085 63.256 63.100 0.119 0.000 1.020 264 P CB 0.195 32.004 31.700 0.182 0.000 1.813 265 D N -0.799 119.540 120.400 -0.101 0.000 3.079 265 D HA -0.155 4.484 4.640 -0.000 0.000 0.214 265 D C 0.019 176.285 176.300 -0.057 0.000 1.145 265 D CA 1.619 55.573 54.000 -0.077 0.000 0.958 265 D CB -1.573 39.209 40.800 -0.031 0.000 1.117 265 D HN 0.510 nan 8.370 nan 0.000 0.416 266 A N -0.375 122.408 122.820 -0.062 0.000 2.480 266 A HA 0.742 5.062 4.320 -0.000 0.000 0.289 266 A C -0.159 177.391 177.584 -0.057 0.000 1.044 266 A CA -0.128 51.882 52.037 -0.046 0.000 0.761 266 A CB 1.397 20.383 19.000 -0.024 0.000 1.289 266 A HN 0.666 nan 8.150 nan 0.000 0.401 267 A N 2.984 125.770 122.820 -0.057 0.000 2.546 267 A HA 0.527 4.847 4.320 -0.000 0.000 0.243 267 A C 0.527 178.085 177.584 -0.043 0.000 1.063 267 A CA 0.444 52.446 52.037 -0.059 0.000 0.757 267 A CB -0.519 18.452 19.000 -0.049 0.000 0.991 267 A HN 1.886 nan 8.150 nan 0.000 0.503 268 I N 1.336 121.878 120.570 -0.046 0.000 7.624 268 I HA -0.144 4.026 4.170 -0.000 0.000 0.126 268 I C 0.696 176.801 176.117 -0.019 0.000 1.843 268 I CA 0.252 61.534 61.300 -0.030 0.000 2.037 268 I CB -1.821 36.166 38.000 -0.022 0.000 3.685 268 I HN 0.990 nan 8.210 nan 0.000 0.169 269 E N 4.510 124.703 120.200 -0.011 0.000 2.004 269 E HA 0.248 4.598 4.350 -0.000 0.000 0.194 269 E C 1.655 178.256 176.600 0.002 0.000 0.981 269 E CA 2.033 58.437 56.400 0.007 0.000 0.842 269 E CB -0.176 29.541 29.700 0.028 0.000 0.796 269 E HN 0.953 nan 8.360 nan 0.000 0.477 270 G N 0.907 109.707 108.800 -0.000 0.000 5.059 270 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.336 270 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.336 270 G C 0.176 175.073 174.900 -0.005 0.000 1.364 270 G CA 0.796 45.893 45.100 -0.004 0.000 1.020 270 G HN 0.345 nan 8.290 nan 0.000 0.807 271 R N 1.359 121.856 120.500 -0.005 0.000 4.164 271 R HA 0.523 4.862 4.340 -0.000 0.000 0.195 271 R C -0.147 176.147 176.300 -0.009 0.000 1.712 271 R CA 0.666 56.761 56.100 -0.008 0.000 1.457 271 R CB -0.075 30.221 30.300 -0.007 0.000 1.387 271 R HN 0.330 nan 8.270 nan 0.000 0.785 272 T N 0.574 115.121 114.554 -0.013 0.000 2.809 272 T HA 0.408 4.758 4.350 -0.000 0.000 0.296 272 T C -0.902 173.773 174.700 -0.043 0.000 1.015 272 T CA -0.358 61.729 62.100 -0.022 0.000 0.954 272 T CB 0.862 69.726 68.868 -0.006 0.000 0.950 272 T HN 0.457 nan 8.240 nan 0.000 0.450 273 S N 3.962 119.628 115.700 -0.057 0.000 2.537 273 S HA 0.711 5.181 4.470 -0.000 0.000 0.270 273 S C -1.191 173.355 174.600 -0.091 0.000 1.142 273 S CA -0.981 57.176 58.200 -0.073 0.000 0.870 273 S CB 2.169 65.335 63.200 -0.057 0.000 1.112 273 S HN 0.900 nan 8.310 nan 0.000 0.466 274 E N 1.422 121.551 120.200 -0.119 0.000 2.368 274 E HA 0.377 4.727 4.350 -0.000 0.000 0.257 274 E C 0.009 176.499 176.600 -0.183 0.000 1.022 274 E CA -0.434 55.892 56.400 -0.124 0.000 0.886 274 E CB 0.118 29.739 29.700 -0.131 0.000 1.740 274 E HN 0.485 nan 8.360 nan 0.000 0.456 275 D N -0.676 119.619 120.400 -0.174 0.000 2.096 275 D HA -0.043 4.597 4.640 -0.000 0.000 0.207 275 D C 0.636 176.504 176.300 -0.719 0.000 0.976 275 D CA 1.990 55.801 54.000 -0.316 0.000 0.875 275 D CB 0.005 40.770 40.800 -0.057 0.000 1.009 275 D HN 0.516 nan 8.370 nan 0.000 0.449 276 H N -2.875 116.226 119.070 0.052 0.000 3.334 276 H HA 0.221 4.777 4.556 -0.000 0.000 0.256 276 H C -0.499 174.915 175.328 0.143 0.000 1.162 276 H CA -0.258 55.830 56.048 0.066 0.000 1.030 276 H CB 0.569 30.367 29.762 0.059 0.000 2.151 276 H HN 0.138 nan 8.280 nan 0.000 0.742 277 F N 0.956 120.902 119.950 -0.006 0.000 1.901 277 F HA 0.291 4.818 4.527 -0.000 0.000 0.239 277 F C -0.613 175.110 175.800 -0.128 0.000 1.133 277 F CA 0.933 58.912 58.000 -0.036 0.000 1.271 277 F CB 0.840 39.834 39.000 -0.009 0.000 1.652 277 F HN 0.008 nan 8.300 nan 0.000 0.543 278 Q N 2.010 121.670 119.800 -0.234 0.000 2.344 278 Q HA -0.067 4.273 4.340 -0.000 0.000 0.269 278 Q C -2.866 172.738 176.000 -0.660 0.000 1.142 278 Q CA -0.062 55.470 55.803 -0.452 0.000 0.604 278 Q CB -0.778 27.621 28.738 -0.564 0.000 0.724 278 Q HN 0.248 nan 8.270 nan 0.000 0.319 279 P HA 0.328 nan 4.420 nan 0.000 0.278 279 P C -0.393 176.689 177.300 -0.364 0.000 1.266 279 P CA -0.275 62.703 63.100 -0.202 0.000 0.807 279 P CB 0.441 32.161 31.700 0.033 0.000 1.094 280 F N -1.534 118.256 119.950 -0.266 0.000 2.936 280 F HA 0.326 4.852 4.527 -0.000 0.000 0.334 280 F C 0.567 175.986 175.800 -0.636 0.000 1.170 280 F CA -0.177 57.557 58.000 -0.443 0.000 1.104 280 F CB -0.101 38.556 39.000 -0.571 0.000 1.216 280 F HN 0.037 nan 8.300 nan 0.000 0.518 281 F N 0.618 120.512 119.950 -0.094 0.000 2.688 281 F HA 0.185 4.711 4.527 -0.000 0.000 0.310 281 F C 1.489 177.288 175.800 -0.002 0.000 1.098 281 F CA 0.103 57.982 58.000 -0.201 0.000 1.228 281 F CB 0.045 38.520 39.000 -0.875 0.000 1.042 281 F HN 0.096 nan 8.300 nan 0.000 0.557 282 N N 1.283 120.085 118.700 0.169 0.000 2.924 282 N HA -0.393 4.347 4.740 -0.000 0.000 0.210 282 N C 0.911 176.523 175.510 0.171 0.000 0.902 282 N CA 2.126 55.269 53.050 0.154 0.000 1.061 282 N CB -1.205 37.368 38.487 0.143 0.000 0.985 282 N HN 0.562 nan 8.380 nan 0.000 0.600 283 E N -0.597 119.750 120.200 0.244 0.000 4.908 283 E HA -0.446 3.904 4.350 -0.000 0.000 0.164 283 E C 0.989 177.686 176.600 0.162 0.000 1.196 283 E CA 2.380 58.909 56.400 0.216 0.000 2.347 283 E CB -1.604 28.187 29.700 0.151 0.000 1.786 283 E HN 0.454 nan 8.360 nan 0.000 0.456 284 K N 0.393 120.870 120.400 0.128 0.000 2.020 284 K HA -0.155 4.165 4.320 -0.000 0.000 0.212 284 K C 2.057 178.713 176.600 0.094 0.000 1.050 284 K CA 3.172 59.515 56.287 0.093 0.000 0.929 284 K CB -0.515 32.032 32.500 0.078 0.000 0.714 284 K HN 0.559 nan 8.250 nan 0.000 0.443 285 T N -2.294 112.337 114.554 0.129 0.000 3.004 285 T HA 0.024 4.374 4.350 -0.000 0.000 0.243 285 T C 1.815 176.596 174.700 0.135 0.000 1.020 285 T CA 0.435 62.605 62.100 0.117 0.000 1.145 285 T CB -0.743 68.201 68.868 0.127 0.000 0.876 285 T HN 0.135 nan 8.240 nan 0.000 0.449 286 F N 3.296 123.269 119.950 0.039 0.000 2.154 286 F HA 0.212 4.739 4.527 -0.000 0.000 0.301 286 F C 1.602 177.380 175.800 -0.036 0.000 1.087 286 F CA 1.269 59.249 58.000 -0.032 0.000 1.274 286 F CB -0.756 38.256 39.000 0.021 0.000 1.009 286 F HN 0.641 nan 8.300 nan 0.000 0.485 287 G N -0.534 108.283 108.800 0.028 0.000 2.545 287 G HA2 0.278 4.238 3.960 -0.000 0.000 0.211 287 G HA3 0.278 4.238 3.960 -0.000 0.000 0.211 287 G C -0.879 174.027 174.900 0.011 0.000 1.167 287 G CA -0.151 44.910 45.100 -0.065 0.000 1.151 287 G HN 1.003 nan 8.290 nan 0.000 0.581 288 A N -1.337 121.457 122.820 -0.044 0.000 2.498 288 A HA 0.975 5.295 4.320 -0.000 0.000 0.298 288 A C 1.033 178.627 177.584 0.016 0.000 1.075 288 A CA 1.203 53.253 52.037 0.022 0.000 0.714 288 A CB 1.120 20.125 19.000 0.009 0.000 1.299 288 A HN 2.903 nan 8.150 nan 0.000 0.407 289 G N 0.455 109.293 108.800 0.064 0.000 2.255 289 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.196 289 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.196 289 G C 0.879 175.844 174.900 0.107 0.000 0.998 289 G CA 0.962 46.094 45.100 0.052 0.000 0.656 289 G HN 1.013 nan 8.290 nan 0.000 0.490 290 E N 0.990 121.334 120.200 0.240 0.000 2.012 290 E HA -0.001 4.349 4.350 -0.000 0.000 0.197 290 E C 2.832 179.502 176.600 0.118 0.000 1.007 290 E CA 2.312 58.910 56.400 0.330 0.000 0.816 290 E CB -0.472 29.514 29.700 0.477 0.000 0.762 290 E HN 1.016 nan 8.360 nan 0.000 0.451 291 A N 1.414 124.294 122.820 0.099 0.000 2.001 291 A HA -0.261 4.059 4.320 -0.000 0.000 0.224 291 A C 1.509 178.829 177.584 -0.440 0.000 1.203 291 A CA 2.338 54.335 52.037 -0.065 0.000 0.667 291 A CB -0.615 18.399 19.000 0.023 0.000 0.823 291 A HN 0.683 nan 8.150 nan 0.000 0.473 292 D N -1.284 118.933 120.400 -0.305 0.000 2.891 292 D HA 0.215 4.855 4.640 -0.000 0.000 0.332 292 D C 0.376 176.536 176.300 -0.233 0.000 1.369 292 D CA 0.141 53.960 54.000 -0.302 0.000 0.827 292 D CB -1.154 39.562 40.800 -0.139 0.000 1.141 292 D HN 0.546 nan 8.370 nan 0.000 0.464 293 C N -2.124 117.009 119.300 -0.278 0.000 2.553 293 C HA 0.793 5.253 4.460 -0.000 0.000 0.345 293 C C 2.108 177.061 174.990 -0.063 0.000 1.369 293 C CA 0.675 59.649 59.018 -0.074 0.000 2.447 293 C CB 0.342 28.126 27.740 0.072 0.000 2.358 293 C HN 0.622 nan 8.230 nan 0.000 0.676 294 G N 0.460 109.273 108.800 0.022 0.000 2.435 294 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.245 294 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.245 294 G C 0.052 174.971 174.900 0.032 0.000 1.073 294 G CA 0.602 45.727 45.100 0.040 0.000 0.638 294 G HN 1.009 nan 8.290 nan 0.000 0.521 295 L N 2.491 123.715 121.223 0.003 0.000 2.462 295 L HA 0.326 4.666 4.340 -0.000 0.000 0.283 295 L C 1.066 177.966 176.870 0.050 0.000 1.166 295 L CA -0.550 54.303 54.840 0.022 0.000 0.964 295 L CB 0.160 42.210 42.059 -0.014 0.000 1.294 295 L HN 0.203 nan 8.230 nan 0.000 0.449 296 R N 3.293 123.851 120.500 0.098 0.000 2.489 296 R HA 0.057 4.397 4.340 -0.000 0.000 0.287 296 R C -1.485 174.887 176.300 0.120 0.000 1.053 296 R CA -1.431 54.752 56.100 0.138 0.000 1.036 296 R CB 0.247 30.700 30.300 0.254 0.000 0.966 296 R HN 0.252 nan 8.270 nan 0.000 0.432 297 P HA -0.174 nan 4.420 nan 0.000 0.214 297 P C 0.483 177.747 177.300 -0.060 0.000 1.163 297 P CA 1.293 64.393 63.100 -0.000 0.000 0.889 297 P CB 0.182 31.874 31.700 -0.014 0.000 0.790 298 L N -3.548 117.581 121.223 -0.156 0.000 2.627 298 L HA 0.097 4.437 4.340 -0.000 0.000 0.233 298 L C 1.010 177.469 176.870 -0.686 0.000 1.144 298 L CA 1.216 55.807 54.840 -0.416 0.000 0.892 298 L CB -0.783 40.939 42.059 -0.563 0.000 1.039 298 L HN -0.064 nan 8.230 nan 0.000 0.442 299 F N -1.703 118.254 119.950 0.012 0.000 1.963 299 F HA 0.182 4.709 4.527 -0.000 0.000 0.218 299 F C 2.084 177.896 175.800 0.019 0.000 1.249 299 F CA -0.364 57.647 58.000 0.019 0.000 1.294 299 F CB -0.424 38.593 39.000 0.028 0.000 1.877 299 F HN -0.295 nan 8.300 nan 0.000 0.210 300 E N 1.187 121.537 120.200 0.250 0.000 2.097 300 E HA -0.167 4.182 4.350 -0.000 0.000 0.196 300 E C 1.813 178.462 176.600 0.080 0.000 1.000 300 E CA 1.672 58.154 56.400 0.137 0.000 0.804 300 E CB -0.219 29.546 29.700 0.108 0.000 0.740 300 E HN 0.230 nan 8.360 nan 0.000 0.454 301 K N 0.155 120.591 120.400 0.060 0.000 2.155 301 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 301 K C 1.592 178.199 176.600 0.012 0.000 1.052 301 K CA 0.719 57.020 56.287 0.023 0.000 0.948 301 K CB 0.011 32.515 32.500 0.007 0.000 0.728 301 K HN -0.025 nan 8.250 nan 0.000 0.448 302 K N 1.481 121.887 120.400 0.009 0.000 2.520 302 K HA 0.005 4.325 4.320 -0.000 0.000 0.205 302 K C -0.250 176.358 176.600 0.014 0.000 1.035 302 K CA 0.018 56.297 56.287 -0.014 0.000 1.188 302 K CB 0.233 32.691 32.500 -0.070 0.000 0.894 302 K HN 0.012 nan 8.250 nan 0.000 0.497 303 Q N -0.393 119.431 119.800 0.041 0.000 2.378 303 Q HA -0.202 4.138 4.340 -0.000 0.000 0.296 303 Q C -0.435 175.606 176.000 0.068 0.000 1.209 303 Q CA 1.206 57.039 55.803 0.051 0.000 0.910 303 Q CB -2.079 26.674 28.738 0.026 0.000 1.240 303 Q HN 0.301 nan 8.270 nan 0.000 0.499 304 V N -1.348 118.636 119.914 0.116 0.000 2.604 304 V HA 0.452 4.572 4.120 -0.000 0.000 0.305 304 V C -0.014 176.243 176.094 0.272 0.000 1.043 304 V CA -0.756 61.636 62.300 0.152 0.000 0.888 304 V CB 2.151 34.043 31.823 0.116 0.000 0.995 304 V HN 0.289 nan 8.190 nan 0.000 0.429 305 Q N 3.378 123.290 119.800 0.186 0.000 2.260 305 Q HA 0.391 4.731 4.340 -0.000 0.000 0.242 305 Q C -0.791 175.278 176.000 0.115 0.000 0.932 305 Q CA -0.487 55.394 55.803 0.131 0.000 0.891 305 Q CB 1.113 29.889 28.738 0.064 0.000 1.222 305 Q HN 0.925 nan 8.270 nan 0.000 0.453 306 D N 0.761 121.086 120.400 -0.124 0.000 2.175 306 D HA 0.003 4.643 4.640 -0.000 0.000 0.248 306 D C 0.565 176.809 176.300 -0.092 0.000 1.047 306 D CA -0.536 53.300 54.000 -0.273 0.000 0.883 306 D CB 1.489 41.747 40.800 -0.905 0.000 1.180 306 D HN 0.617 nan 8.370 nan 0.000 0.438 307 Q N 1.977 121.761 119.800 -0.027 0.000 2.191 307 Q HA -0.352 3.987 4.340 -0.000 0.000 0.219 307 Q C 1.484 177.479 176.000 -0.008 0.000 1.044 307 Q CA 3.931 59.732 55.803 -0.003 0.000 0.933 307 Q CB -0.595 28.147 28.738 0.006 0.000 1.049 307 Q HN 0.774 nan 8.270 nan 0.000 0.424 308 T N -3.955 110.584 114.554 -0.026 0.000 3.054 308 T HA 0.240 4.590 4.350 -0.000 0.000 0.255 308 T C 1.200 175.901 174.700 0.002 0.000 1.035 308 T CA 0.326 62.418 62.100 -0.014 0.000 0.941 308 T CB 0.122 68.975 68.868 -0.026 0.000 1.026 308 T HN 0.407 nan 8.240 nan 0.000 0.533 309 E N 1.508 121.714 120.200 0.009 0.000 2.108 309 E HA -0.288 4.062 4.350 -0.000 0.000 0.203 309 E C 1.856 178.580 176.600 0.208 0.000 1.022 309 E CA 1.469 57.922 56.400 0.088 0.000 0.823 309 E CB -0.078 29.706 29.700 0.140 0.000 0.744 309 E HN 0.313 nan 8.360 nan 0.000 0.456 310 K N 0.631 121.128 120.400 0.162 0.000 2.077 310 K HA -0.254 4.066 4.320 -0.000 0.000 0.213 310 K C 1.952 178.632 176.600 0.134 0.000 1.051 310 K CA 1.950 58.325 56.287 0.147 0.000 0.929 310 K CB -0.239 32.293 32.500 0.054 0.000 0.715 310 K HN 0.250 nan 8.250 nan 0.000 0.451 311 E N -0.068 120.165 120.200 0.055 0.000 2.106 311 E HA -0.185 4.164 4.350 -0.000 0.000 0.192 311 E C 1.971 178.535 176.600 -0.061 0.000 0.984 311 E CA 0.888 57.287 56.400 -0.002 0.000 0.806 311 E CB -0.078 29.610 29.700 -0.020 0.000 0.750 311 E HN 0.199 nan 8.360 nan 0.000 0.458 312 L N 0.119 121.288 121.223 -0.090 0.000 2.046 312 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 312 L C 2.078 178.670 176.870 -0.464 0.000 1.077 312 L CA 1.406 56.086 54.840 -0.268 0.000 0.747 312 L CB -0.376 41.530 42.059 -0.255 0.000 0.896 312 L HN 0.144 nan 8.230 nan 0.000 0.432 313 F N 0.070 119.903 119.950 -0.195 0.000 2.075 313 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 313 F C 2.556 178.294 175.800 -0.102 0.000 1.113 313 F CA 1.541 59.490 58.000 -0.085 0.000 1.218 313 F CB -0.536 38.495 39.000 0.052 0.000 0.984 313 F HN 0.069 nan 8.300 nan 0.000 0.472 314 E N 0.116 120.386 120.200 0.117 0.000 2.233 314 E HA -0.231 4.118 4.350 -0.000 0.000 0.199 314 E C 2.351 178.946 176.600 -0.009 0.000 1.004 314 E CA 1.454 57.888 56.400 0.056 0.000 0.819 314 E CB -0.636 29.079 29.700 0.026 0.000 0.738 314 E HN 0.473 nan 8.360 nan 0.000 0.478 315 S N 0.030 115.647 115.700 -0.139 0.000 2.345 315 S HA -0.188 4.282 4.470 -0.000 0.000 0.220 315 S C 1.949 176.497 174.600 -0.086 0.000 1.031 315 S CA 0.758 58.856 58.200 -0.171 0.000 0.996 315 S CB -0.603 62.411 63.200 -0.311 0.000 0.882 315 S HN 0.128 nan 8.310 nan 0.000 0.445 316 Y N 2.317 122.631 120.300 0.023 0.000 1.956 316 Y HA -0.158 4.392 4.550 -0.000 0.000 0.258 316 Y C 2.444 178.366 175.900 0.037 0.000 1.152 316 Y CA 1.382 59.497 58.100 0.025 0.000 1.093 316 Y CB -1.261 37.224 38.460 0.042 0.000 0.945 316 Y HN 0.277 nan 8.280 nan 0.000 0.488 317 I N -0.589 120.142 120.570 0.268 0.000 2.756 317 I HA -0.073 4.097 4.170 -0.000 0.000 0.262 317 I C 0.237 176.412 176.117 0.096 0.000 1.225 317 I CA 1.057 62.453 61.300 0.162 0.000 1.472 317 I CB -0.507 37.584 38.000 0.152 0.000 1.094 317 I HN 0.225 nan 8.210 nan 0.000 0.454 318 E N -0.180 120.069 120.200 0.082 0.000 8.065 318 E HA -0.103 4.246 4.350 -0.000 0.000 0.516 318 E C 0.440 177.061 176.600 0.035 0.000 1.187 318 E CA 0.610 57.038 56.400 0.047 0.000 2.395 318 E CB -1.090 28.635 29.700 0.042 0.000 0.949 318 E HN 0.184 nan 8.360 nan 0.000 0.262 319 G N 2.359 111.172 108.800 0.021 0.000 3.192 319 G HA2 0.167 4.127 3.960 -0.000 0.000 0.239 319 G HA3 0.167 4.127 3.960 -0.000 0.000 0.239 319 G C 0.452 175.360 174.900 0.013 0.000 1.084 319 G CA 0.473 45.583 45.100 0.016 0.000 0.784 319 G HN 0.438 nan 8.290 nan 0.000 0.540 320 R N 0.000 120.509 120.500 0.014 0.000 2.786 320 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 320 R CA 0.000 56.107 56.100 0.012 0.000 0.921 320 R CB 0.000 30.306 30.300 0.010 0.000 0.687 320 R HN 0.000 nan 8.270 nan 0.000 0.535