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 2hpc_1_E DATA FIRST_RESID 154 DATA SEQUENCE DETVNSNIPT NLRVLRSILE NLRSKIQKLE SDVSAQMEYC RTPCTVScNI DATA SEQUENCE PVVSGKEcEE IIRKGGETSE MYLIQPDSSV KPYRVYcDMN TENGGWTVIQ DATA SEQUENCE NRQDGSVDFG RKWDPYKQGF GNVATNTDGK NYcGLPGEYW LGNDKISQLT DATA SEQUENCE RMGPTELLIE MEDWKGDKVK AHYGGFTVQN EANKYQISVN KYRGTAGNAL DATA SEQUENCE MDGASQLMGE NRTMTIHNGM FFSTYDRDND GWLTSDPRKQ cSKEDGGGWW DATA SEQUENCE YNRcHAANPN GRYYWGGQYT WDMAKHGTDD GVVWMNWKGS WYSMRKMSMK DATA SEQUENCE IRPF 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 154 D HA 0.000 nan 4.640 nan 0.000 0.175 154 D C 0.000 176.299 176.300 -0.001 0.000 2.045 154 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 154 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 155 E N 0.639 120.838 120.200 -0.001 0.000 2.058 155 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 155 E C 0.893 177.492 176.600 -0.002 0.000 0.997 155 E CA 2.153 58.552 56.400 -0.001 0.000 0.801 155 E CB -0.703 28.996 29.700 -0.001 0.000 0.746 155 E HN 0.318 nan 8.360 nan 0.000 0.450 156 T N 1.289 115.842 114.554 -0.002 0.000 1.824 156 T HA -0.402 3.948 4.350 -0.000 0.000 0.134 156 T C 1.853 176.552 174.700 -0.002 0.000 1.870 156 T CA 3.364 65.463 62.100 -0.002 0.000 0.887 156 T CB -1.544 67.323 68.868 -0.001 0.000 0.796 156 T HN 0.363 nan 8.240 nan 0.000 0.404 157 V N 1.711 121.624 119.914 -0.002 0.000 2.232 157 V HA -0.397 3.723 4.120 -0.000 0.000 0.254 157 V C 2.025 178.118 176.094 -0.002 0.000 1.058 157 V CA 2.862 65.161 62.300 -0.002 0.000 1.048 157 V CB -1.424 30.398 31.823 -0.002 0.000 0.668 157 V HN 0.651 nan 8.190 nan 0.000 0.462 158 N N 0.631 119.330 118.700 -0.002 0.000 2.144 158 N HA -0.187 4.553 4.740 -0.000 0.000 0.195 158 N C 0.826 176.334 175.510 -0.002 0.000 1.006 158 N CA 1.584 54.633 53.050 -0.002 0.000 0.880 158 N CB -0.036 38.450 38.487 -0.002 0.000 1.018 158 N HN 0.660 nan 8.380 nan 0.000 0.443 159 S N -1.238 114.461 115.700 -0.002 0.000 2.388 159 S HA 0.226 4.696 4.470 -0.000 0.000 0.279 159 S C -0.675 173.923 174.600 -0.002 0.000 0.987 159 S CA -0.862 57.337 58.200 -0.002 0.000 0.993 159 S CB 0.317 63.516 63.200 -0.002 0.000 1.207 159 S HN 0.447 nan 8.310 nan 0.000 0.425 160 N N 3.831 122.529 118.700 -0.002 0.000 2.509 160 N HA -0.052 4.688 4.740 -0.000 0.000 0.288 160 N C 0.852 176.361 175.510 -0.002 0.000 0.940 160 N CA 0.776 53.825 53.050 -0.002 0.000 1.566 160 N CB -0.845 37.641 38.487 -0.002 0.000 2.164 160 N HN 0.477 nan 8.380 nan 0.000 1.294 161 I N 2.921 123.490 120.570 -0.002 0.000 2.127 161 I HA -0.151 4.019 4.170 -0.000 0.000 0.241 161 I C -0.933 175.183 176.117 -0.003 0.000 1.075 161 I CA 1.791 63.090 61.300 -0.002 0.000 1.334 161 I CB -1.126 36.873 38.000 -0.002 0.000 1.040 161 I HN 0.277 nan 8.210 nan 0.000 0.405 162 P HA -0.200 nan 4.420 nan 0.000 0.218 162 P C 0.688 177.986 177.300 -0.003 0.000 1.165 162 P CA 1.960 65.058 63.100 -0.003 0.000 0.922 162 P CB -0.430 31.268 31.700 -0.003 0.000 0.794 163 T N -3.481 111.071 114.554 -0.003 0.000 4.309 163 T HA 0.267 4.617 4.350 -0.000 0.000 0.242 163 T C 0.348 175.046 174.700 -0.003 0.000 1.142 163 T CA 0.028 62.126 62.100 -0.003 0.000 1.042 163 T CB -1.366 67.500 68.868 -0.003 0.000 1.366 163 T HN 0.223 nan 8.240 nan 0.000 0.942 164 N N 0.010 118.708 118.700 -0.003 0.000 1.926 164 N HA 0.011 4.751 4.740 -0.000 0.000 0.236 164 N C 0.368 175.876 175.510 -0.003 0.000 1.483 164 N CA 0.052 53.100 53.050 -0.003 0.000 0.857 164 N CB -0.005 38.481 38.487 -0.003 0.000 1.084 164 N HN 0.308 nan 8.380 nan 0.000 0.647 165 L N 0.479 121.700 121.223 -0.004 0.000 3.086 165 L HA 0.491 4.831 4.340 -0.000 0.000 0.274 165 L C 1.456 178.323 176.870 -0.005 0.000 1.184 165 L CA 0.078 54.916 54.840 -0.004 0.000 1.002 165 L CB 0.021 42.078 42.059 -0.003 0.000 1.383 165 L HN 0.086 nan 8.230 nan 0.000 0.582 166 R N -0.500 119.997 120.500 -0.005 0.000 2.075 166 R HA -0.017 4.323 4.340 -0.000 0.000 0.220 166 R C 2.000 178.296 176.300 -0.006 0.000 1.118 166 R CA 1.677 57.773 56.100 -0.005 0.000 0.986 166 R CB -0.077 30.220 30.300 -0.005 0.000 0.884 166 R HN 0.325 nan 8.270 nan 0.000 0.439 167 V N -0.137 119.774 119.914 -0.006 0.000 2.295 167 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 167 V C 2.460 178.549 176.094 -0.007 0.000 1.049 167 V CA 1.530 63.826 62.300 -0.007 0.000 1.024 167 V CB -1.046 30.773 31.823 -0.007 0.000 0.648 167 V HN 0.202 nan 8.190 nan 0.000 0.447 168 L N -0.119 121.100 121.223 -0.006 0.000 2.051 168 L HA -0.263 4.077 4.340 -0.000 0.000 0.214 168 L C 3.034 179.900 176.870 -0.007 0.000 1.076 168 L CA 2.642 57.478 54.840 -0.007 0.000 0.758 168 L CB -0.796 41.260 42.059 -0.005 0.000 0.890 168 L HN 0.380 nan 8.230 nan 0.000 0.433 169 R N -0.189 120.307 120.500 -0.007 0.000 2.097 169 R HA -0.214 4.126 4.340 -0.000 0.000 0.236 169 R C 2.594 178.888 176.300 -0.009 0.000 1.135 169 R CA 2.163 58.259 56.100 -0.007 0.000 0.934 169 R CB -0.338 29.958 30.300 -0.007 0.000 0.846 169 R HN 0.286 nan 8.270 nan 0.000 0.431 170 S N 0.200 115.894 115.700 -0.009 0.000 2.404 170 S HA -0.169 4.301 4.470 -0.000 0.000 0.216 170 S C 2.054 176.647 174.600 -0.012 0.000 1.039 170 S CA 1.706 59.900 58.200 -0.010 0.000 1.062 170 S CB -0.505 62.689 63.200 -0.010 0.000 1.046 170 S HN 0.388 nan 8.310 nan 0.000 0.415 171 I N 1.425 121.988 120.570 -0.012 0.000 2.178 171 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 171 I C 2.361 178.470 176.117 -0.014 0.000 1.019 171 I CA 1.906 63.198 61.300 -0.014 0.000 1.294 171 I CB -0.484 37.508 38.000 -0.013 0.000 0.996 171 I HN 0.387 nan 8.210 nan 0.000 0.415 172 L N -0.242 120.974 121.223 -0.013 0.000 2.201 172 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 172 L C 2.293 179.155 176.870 -0.013 0.000 1.105 172 L CA 1.235 56.067 54.840 -0.012 0.000 0.775 172 L CB -0.376 41.677 42.059 -0.010 0.000 0.913 172 L HN 0.298 nan 8.230 nan 0.000 0.440 173 E N -0.947 119.245 120.200 -0.012 0.000 2.385 173 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 173 E C 1.611 178.202 176.600 -0.014 0.000 1.013 173 E CA 0.048 56.440 56.400 -0.013 0.000 0.866 173 E CB 0.104 29.797 29.700 -0.011 0.000 0.832 173 E HN 0.374 nan 8.360 nan 0.000 0.500 174 N N 1.182 119.873 118.700 -0.015 0.000 2.148 174 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 174 N C 1.893 177.392 175.510 -0.020 0.000 1.031 174 N CA 0.675 53.715 53.050 -0.017 0.000 0.848 174 N CB 0.027 38.503 38.487 -0.018 0.000 1.005 174 N HN 0.135 nan 8.380 nan 0.000 0.427 175 L N 1.036 122.247 121.223 -0.020 0.000 2.129 175 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 175 L C 2.720 179.577 176.870 -0.021 0.000 1.087 175 L CA 1.050 55.876 54.840 -0.022 0.000 0.757 175 L CB -0.295 41.751 42.059 -0.021 0.000 0.896 175 L HN 0.244 nan 8.230 nan 0.000 0.434 176 R N -0.161 120.328 120.500 -0.018 0.000 2.073 176 R HA -0.078 4.262 4.340 -0.000 0.000 0.229 176 R C 1.728 178.017 176.300 -0.019 0.000 1.120 176 R CA 1.394 57.483 56.100 -0.018 0.000 0.967 176 R CB -0.010 30.280 30.300 -0.015 0.000 0.862 176 R HN 0.137 nan 8.270 nan 0.000 0.436 177 S N 0.656 116.345 115.700 -0.019 0.000 2.840 177 S HA 0.127 4.597 4.470 -0.000 0.000 0.235 177 S C 0.584 175.171 174.600 -0.022 0.000 0.968 177 S CA 0.003 58.192 58.200 -0.019 0.000 1.026 177 S CB 0.342 63.532 63.200 -0.018 0.000 0.788 177 S HN 0.233 nan 8.310 nan 0.000 0.487 178 K N 0.521 120.907 120.400 -0.023 0.000 2.424 178 K HA 0.356 4.676 4.320 -0.000 0.000 0.200 178 K C 1.587 178.171 176.600 -0.027 0.000 1.279 178 K CA 0.265 56.536 56.287 -0.026 0.000 0.918 178 K CB -0.051 32.432 32.500 -0.027 0.000 1.287 178 K HN 0.325 nan 8.250 nan 0.000 0.502 179 I N 2.441 122.996 120.570 -0.026 0.000 2.252 179 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 179 I C 2.615 178.716 176.117 -0.027 0.000 1.102 179 I CA 1.402 62.687 61.300 -0.026 0.000 1.385 179 I CB -0.395 37.591 38.000 -0.024 0.000 1.064 179 I HN 0.178 nan 8.210 nan 0.000 0.414 180 Q N 1.988 121.773 119.800 -0.025 0.000 2.096 180 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 180 Q C 2.108 178.091 176.000 -0.029 0.000 0.982 180 Q CA 1.961 57.749 55.803 -0.025 0.000 0.850 180 Q CB -0.409 28.316 28.738 -0.022 0.000 0.901 180 Q HN 0.409 nan 8.270 nan 0.000 0.422 181 K N 0.512 120.894 120.400 -0.029 0.000 2.057 181 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 181 K C 2.102 178.680 176.600 -0.036 0.000 1.050 181 K CA 1.146 57.414 56.287 -0.032 0.000 0.935 181 K CB -0.094 32.388 32.500 -0.030 0.000 0.715 181 K HN 0.317 nan 8.250 nan 0.000 0.439 182 L N 1.120 122.322 121.223 -0.034 0.000 2.017 182 L HA -0.197 4.142 4.340 -0.000 0.000 0.208 182 L C 2.295 179.142 176.870 -0.039 0.000 1.073 182 L CA 1.576 56.394 54.840 -0.036 0.000 0.745 182 L CB -0.483 41.555 42.059 -0.034 0.000 0.894 182 L HN 0.302 nan 8.230 nan 0.000 0.432 183 E N -0.533 119.645 120.200 -0.036 0.000 2.171 183 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 183 E C 2.253 178.825 176.600 -0.046 0.000 0.997 183 E CA 1.470 57.847 56.400 -0.037 0.000 0.810 183 E CB -0.135 29.546 29.700 -0.032 0.000 0.738 183 E HN 0.417 nan 8.360 nan 0.000 0.467 184 S N 1.320 116.991 115.700 -0.048 0.000 2.336 184 S HA -0.187 4.283 4.470 -0.000 0.000 0.214 184 S C 1.530 176.084 174.600 -0.078 0.000 1.032 184 S CA 1.698 59.863 58.200 -0.059 0.000 1.001 184 S CB -0.297 62.873 63.200 -0.049 0.000 0.953 184 S HN 0.085 nan 8.310 nan 0.000 0.430 185 D N 0.547 120.905 120.400 -0.069 0.000 2.172 185 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 185 D C 1.903 178.149 176.300 -0.090 0.000 0.999 185 D CA 1.377 55.330 54.000 -0.078 0.000 0.856 185 D CB -0.280 40.488 40.800 -0.053 0.000 0.934 185 D HN 0.310 nan 8.370 nan 0.000 0.453 186 V N -0.327 119.544 119.914 -0.071 0.000 2.548 186 V HA -0.145 3.975 4.120 -0.000 0.000 0.249 186 V C 2.283 178.328 176.094 -0.082 0.000 1.055 186 V CA 1.535 63.796 62.300 -0.065 0.000 1.065 186 V CB -0.229 31.566 31.823 -0.047 0.000 0.681 186 V HN 0.207 nan 8.190 nan 0.000 0.462 187 S N -0.362 115.283 115.700 -0.091 0.000 2.436 187 S HA -0.008 4.462 4.470 -0.000 0.000 0.228 187 S C 2.110 176.614 174.600 -0.160 0.000 1.014 187 S CA 1.145 59.286 58.200 -0.098 0.000 0.950 187 S CB -0.104 63.049 63.200 -0.079 0.000 0.784 187 S HN 0.574 nan 8.310 nan 0.000 0.504 188 A N 1.219 123.911 122.820 -0.213 0.000 1.845 188 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 188 A C 2.111 179.352 177.584 -0.571 0.000 1.195 188 A CA 2.014 53.812 52.037 -0.399 0.000 0.616 188 A CB -1.232 17.550 19.000 -0.362 0.000 0.832 188 A HN 0.555 nan 8.150 nan 0.000 0.443 189 Q N -1.050 118.540 119.800 -0.350 0.000 2.181 189 Q HA -0.214 4.126 4.340 -0.000 0.000 0.205 189 Q C 1.886 177.828 176.000 -0.096 0.000 0.980 189 Q CA 2.246 57.938 55.803 -0.186 0.000 0.862 189 Q CB -0.498 28.211 28.738 -0.048 0.000 0.905 189 Q HN 0.582 nan 8.270 nan 0.000 0.429 190 M N 0.226 119.762 119.600 -0.106 0.000 2.082 190 M HA -0.182 4.297 4.480 -0.000 0.000 0.258 190 M C 1.799 178.083 176.300 -0.026 0.000 1.071 190 M CA 1.975 57.245 55.300 -0.050 0.000 1.103 190 M CB -0.621 31.947 32.600 -0.054 0.000 1.307 190 M HN 0.217 nan 8.290 nan 0.000 0.409 191 E N -0.492 119.666 120.200 -0.069 0.000 2.070 191 E HA -0.237 4.112 4.350 -0.000 0.000 0.197 191 E C 2.120 178.798 176.600 0.129 0.000 1.004 191 E CA 1.841 58.240 56.400 -0.001 0.000 0.805 191 E CB -0.667 29.010 29.700 -0.039 0.000 0.744 191 E HN 0.777 nan 8.360 nan 0.000 0.451 192 Y N -0.760 119.538 120.300 -0.004 0.000 2.639 192 Y HA -0.223 4.326 4.550 -0.000 0.000 0.289 192 Y C 1.941 177.841 175.900 -0.001 0.000 1.155 192 Y CA -0.014 58.084 58.100 -0.003 0.000 1.379 192 Y CB -0.135 38.322 38.460 -0.005 0.000 0.967 192 Y HN 0.158 nan 8.280 nan 0.000 0.569 193 C N -1.218 118.169 119.300 0.145 0.000 2.884 193 C HA 0.208 4.668 4.460 -0.000 0.000 0.287 193 C C 2.060 177.083 174.990 0.056 0.000 1.310 193 C CA -0.837 58.231 59.018 0.083 0.000 1.725 193 C CB -0.944 26.833 27.740 0.061 0.000 2.060 193 C HN 0.369 nan 8.230 nan 0.000 0.618 194 R N 2.187 122.723 120.500 0.059 0.000 2.092 194 R HA -0.056 4.284 4.340 -0.000 0.000 0.226 194 R C 1.518 177.837 176.300 0.033 0.000 1.140 194 R CA 1.706 57.830 56.100 0.040 0.000 0.910 194 R CB -0.858 29.467 30.300 0.042 0.000 0.822 194 R HN 0.504 nan 8.270 nan 0.000 0.433 195 T N 1.697 116.270 114.554 0.033 0.000 2.910 195 T HA 0.344 4.694 4.350 -0.000 0.000 0.293 195 T C -2.176 172.537 174.700 0.022 0.000 1.015 195 T CA -1.770 60.343 62.100 0.021 0.000 1.094 195 T CB 1.097 69.973 68.868 0.014 0.000 0.968 195 T HN 0.065 nan 8.240 nan 0.000 0.521 196 P HA 0.451 nan 4.420 nan 0.000 0.314 196 P C -0.301 177.005 177.300 0.010 0.000 1.306 196 P CA -0.720 62.390 63.100 0.017 0.000 0.782 196 P CB 0.442 32.153 31.700 0.017 0.000 1.337 197 C N -1.516 117.790 119.300 0.011 0.000 2.382 197 C HA 0.858 5.318 4.460 -0.000 0.000 0.363 197 C C 0.799 175.794 174.990 0.008 0.000 1.213 197 C CA -0.131 58.891 59.018 0.006 0.000 2.363 197 C CB 0.174 27.919 27.740 0.009 0.000 2.397 197 C HN 0.764 nan 8.230 nan 0.000 0.573 198 T N -1.079 113.477 114.554 0.005 0.000 2.773 198 T HA 0.878 5.228 4.350 -0.000 0.000 0.278 198 T C -0.499 174.205 174.700 0.008 0.000 1.011 198 T CA -0.075 62.029 62.100 0.007 0.000 1.014 198 T CB 1.097 69.967 68.868 0.003 0.000 1.293 198 T HN 2.232 nan 8.240 nan 0.000 0.554 199 V N -2.824 117.095 119.914 0.009 0.000 3.167 199 V HA 0.780 4.900 4.120 -0.000 0.000 0.293 199 V C -0.975 175.125 176.094 0.010 0.000 1.379 199 V CA -0.976 61.330 62.300 0.010 0.000 1.019 199 V CB 1.655 33.489 31.823 0.018 0.000 1.115 199 V HN 1.011 nan 8.190 nan 0.000 0.442 200 S N 1.073 116.779 115.700 0.010 0.000 2.252 200 S HA 0.367 4.837 4.470 -0.000 0.000 0.187 200 S C -0.398 174.215 174.600 0.021 0.000 1.587 200 S CA -0.342 57.865 58.200 0.012 0.000 1.215 200 S CB 0.558 63.761 63.200 0.006 0.000 1.085 200 S HN 0.902 nan 8.310 nan 0.000 0.466 201 c N 3.548 122.164 118.600 0.027 0.000 2.136 201 c HA 0.334 4.904 4.570 -0.000 0.000 0.381 201 c C 0.675 174.783 174.090 0.032 0.000 1.039 201 c CA -1.524 54.830 56.329 0.041 0.000 1.491 201 c CB -2.113 40.422 42.510 0.042 0.000 1.663 201 c HN 0.644 nan 8.230 nan 0.000 0.470 202 N N 1.822 120.546 118.700 0.039 0.000 2.357 202 N HA 0.093 4.833 4.740 -0.000 0.000 0.257 202 N C -0.244 175.262 175.510 -0.007 0.000 1.250 202 N CA 0.166 53.228 53.050 0.020 0.000 0.862 202 N CB 0.300 38.806 38.487 0.032 0.000 1.066 202 N HN 0.396 nan 8.380 nan 0.000 0.468 203 I N 3.772 124.329 120.570 -0.022 0.000 2.452 203 I HA 0.154 4.324 4.170 -0.000 0.000 0.287 203 I C -1.736 174.332 176.117 -0.083 0.000 1.079 203 I CA -1.853 59.419 61.300 -0.047 0.000 1.387 203 I CB -0.046 37.938 38.000 -0.027 0.000 1.404 203 I HN 0.359 nan 8.210 nan 0.000 0.522 204 P HA 0.116 nan 4.420 nan 0.000 0.269 204 P C 1.005 178.245 177.300 -0.100 0.000 1.263 204 P CA -0.112 62.860 63.100 -0.213 0.000 0.813 204 P CB 0.506 31.923 31.700 -0.472 0.000 0.868 205 V N 4.362 124.235 119.914 -0.069 0.000 2.307 205 V HA -0.286 3.833 4.120 -0.000 0.000 0.236 205 V C 1.536 177.631 176.094 0.002 0.000 0.980 205 V CA 1.911 64.193 62.300 -0.030 0.000 1.041 205 V CB -1.118 30.688 31.823 -0.029 0.000 0.692 205 V HN 0.497 nan 8.190 nan 0.000 0.510 206 V N 1.534 121.457 119.914 0.015 0.000 3.084 206 V HA -0.094 4.026 4.120 -0.000 0.000 0.286 206 V C 0.381 176.521 176.094 0.077 0.000 1.236 206 V CA 1.457 63.782 62.300 0.042 0.000 1.329 206 V CB -0.167 31.695 31.823 0.065 0.000 0.795 206 V HN 0.836 nan 8.190 nan 0.000 0.435 207 S N 4.164 119.876 115.700 0.019 0.000 2.806 207 S HA 1.050 5.519 4.470 -0.000 0.000 0.315 207 S C -0.123 174.446 174.600 -0.052 0.000 1.127 207 S CA 0.149 58.347 58.200 -0.002 0.000 0.918 207 S CB 2.060 65.249 63.200 -0.019 0.000 1.240 207 S HN 2.109 nan 8.310 nan 0.000 0.552 208 G N 0.447 109.197 108.800 -0.083 0.000 2.320 208 G HA2 0.256 4.216 3.960 -0.000 0.000 0.296 208 G HA3 0.256 4.216 3.960 -0.000 0.000 0.296 208 G C -0.366 174.467 174.900 -0.113 0.000 1.306 208 G CA -0.529 44.514 45.100 -0.095 0.000 0.836 208 G HN 0.587 nan 8.290 nan 0.000 0.517 209 K N -0.020 120.321 120.400 -0.098 0.000 1.978 209 K HA -0.028 4.292 4.320 -0.000 0.000 0.214 209 K C 0.555 177.091 176.600 -0.106 0.000 1.049 209 K CA 2.040 58.270 56.287 -0.094 0.000 0.939 209 K CB -0.172 32.288 32.500 -0.065 0.000 0.721 209 K HN 0.631 nan 8.250 nan 0.000 0.441 210 E N -1.639 118.500 120.200 -0.101 0.000 2.423 210 E HA 0.211 4.560 4.350 -0.000 0.000 0.269 210 E C 0.515 177.031 176.600 -0.141 0.000 0.948 210 E CA -0.664 55.681 56.400 -0.091 0.000 0.802 210 E CB 0.610 30.281 29.700 -0.048 0.000 1.339 210 E HN -0.056 nan 8.360 nan 0.000 0.445 211 c N 0.205 118.724 118.600 -0.135 0.000 2.403 211 c HA -0.167 4.403 4.570 -0.000 0.000 0.279 211 c C 2.386 176.341 174.090 -0.226 0.000 1.269 211 c CA 1.666 57.862 56.329 -0.222 0.000 1.774 211 c CB -0.788 41.650 42.510 -0.120 0.000 1.993 211 c HN 0.979 nan 8.230 nan 0.000 0.496 212 E N 1.543 121.638 120.200 -0.176 0.000 2.005 212 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 212 E C 2.076 178.575 176.600 -0.167 0.000 1.010 212 E CA 1.984 58.272 56.400 -0.187 0.000 0.825 212 E CB -0.579 29.014 29.700 -0.179 0.000 0.769 212 E HN 0.646 nan 8.360 nan 0.000 0.456 213 E N -0.176 119.939 120.200 -0.141 0.000 2.187 213 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 213 E C 2.125 178.639 176.600 -0.144 0.000 1.004 213 E CA 1.651 57.978 56.400 -0.123 0.000 0.813 213 E CB -0.241 29.399 29.700 -0.100 0.000 0.736 213 E HN 0.480 nan 8.360 nan 0.000 0.468 214 I N 0.678 121.128 120.570 -0.200 0.000 2.286 214 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 214 I C 2.592 178.573 176.117 -0.227 0.000 1.104 214 I CA 0.619 61.770 61.300 -0.248 0.000 1.397 214 I CB -0.197 37.532 38.000 -0.451 0.000 1.072 214 I HN 0.252 nan 8.210 nan 0.000 0.417 215 I N 1.077 121.507 120.570 -0.234 0.000 2.194 215 I HA -0.346 3.824 4.170 -0.000 0.000 0.246 215 I C 2.452 178.504 176.117 -0.109 0.000 1.093 215 I CA 1.688 62.891 61.300 -0.161 0.000 1.355 215 I CB -0.129 37.786 38.000 -0.142 0.000 1.046 215 I HN 0.206 nan 8.210 nan 0.000 0.413 216 R N 0.430 120.863 120.500 -0.111 0.000 2.316 216 R HA -0.065 4.275 4.340 -0.000 0.000 0.202 216 R C 1.109 177.366 176.300 -0.071 0.000 1.029 216 R CA 0.490 56.538 56.100 -0.086 0.000 1.018 216 R CB -0.058 30.188 30.300 -0.089 0.000 0.888 216 R HN 0.377 nan 8.270 nan 0.000 0.471 217 K N -0.345 120.009 120.400 -0.076 0.000 2.493 217 K HA 0.151 4.471 4.320 -0.000 0.000 0.207 217 K C 0.495 177.071 176.600 -0.039 0.000 1.033 217 K CA 0.338 56.592 56.287 -0.056 0.000 1.161 217 K CB 1.295 33.758 32.500 -0.061 0.000 0.873 217 K HN 0.273 nan 8.250 nan 0.000 0.491 218 G N 0.706 109.484 108.800 -0.037 0.000 2.179 218 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 218 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 218 G C 0.334 175.236 174.900 0.003 0.000 0.990 218 G CA -0.359 44.731 45.100 -0.017 0.000 0.646 218 G HN 0.405 nan 8.290 nan 0.000 0.517 219 G N 0.860 109.651 108.800 -0.015 0.000 2.741 219 G HA2 0.525 4.485 3.960 -0.000 0.000 0.301 219 G HA3 0.525 4.485 3.960 -0.000 0.000 0.301 219 G C 0.761 175.671 174.900 0.017 0.000 0.834 219 G CA 0.568 45.681 45.100 0.022 0.000 1.683 219 G HN 0.735 nan 8.290 nan 0.000 0.506 220 E N 0.976 121.211 120.200 0.058 0.000 2.431 220 E HA 0.019 4.369 4.350 -0.000 0.000 0.200 220 E C 0.999 177.642 176.600 0.073 0.000 0.995 220 E CA -0.066 56.360 56.400 0.043 0.000 0.915 220 E CB 0.315 30.029 29.700 0.024 0.000 0.930 220 E HN 0.325 nan 8.360 nan 0.000 0.496 221 T N 0.396 115.012 114.554 0.104 0.000 2.867 221 T HA 0.305 4.655 4.350 -0.000 0.000 0.282 221 T C -0.345 174.442 174.700 0.145 0.000 1.000 221 T CA -0.598 61.554 62.100 0.087 0.000 1.042 221 T CB 1.619 70.483 68.868 -0.005 0.000 0.973 221 T HN -0.032 nan 8.240 nan 0.000 0.465 222 S N 3.572 119.348 115.700 0.126 0.000 2.513 222 S HA 0.589 5.059 4.470 -0.000 0.000 0.276 222 S C -0.241 174.379 174.600 0.033 0.000 1.254 222 S CA -0.564 57.706 58.200 0.117 0.000 1.053 222 S CB 0.438 63.760 63.200 0.205 0.000 0.958 222 S HN 0.929 nan 8.310 nan 0.000 0.491 223 E N 1.748 121.781 120.200 -0.280 0.000 2.100 223 E HA 0.107 4.457 4.350 -0.000 0.000 0.252 223 E C -1.240 175.024 176.600 -0.560 0.000 1.526 223 E CA -0.914 55.302 56.400 -0.306 0.000 0.947 223 E CB 0.316 30.002 29.700 -0.024 0.000 1.510 223 E HN 0.446 nan 8.360 nan 0.000 0.472 224 M N 2.525 121.982 119.600 -0.238 0.000 2.108 224 M HA 0.300 4.780 4.480 -0.000 0.000 0.347 224 M C -1.487 174.711 176.300 -0.170 0.000 1.326 224 M CA -0.242 54.985 55.300 -0.122 0.000 1.126 224 M CB -0.159 32.463 32.600 0.037 0.000 1.606 224 M HN 0.621 nan 8.290 nan 0.000 0.462 225 Y N 4.509 124.735 120.300 -0.124 0.000 2.803 225 Y HA 0.584 5.134 4.550 -0.000 0.000 0.427 225 Y C -0.435 175.423 175.900 -0.069 0.000 1.339 225 Y CA -0.356 57.684 58.100 -0.100 0.000 1.702 225 Y CB 0.515 38.909 38.460 -0.109 0.000 1.659 225 Y HN 0.616 nan 8.280 nan 0.000 0.721 226 L N 1.179 122.488 121.223 0.143 0.000 2.753 226 L HA 0.399 4.739 4.340 -0.000 0.000 0.259 226 L C -1.068 175.770 176.870 -0.052 0.000 0.958 226 L CA -0.277 54.575 54.840 0.020 0.000 0.955 226 L CB 0.801 42.863 42.059 0.005 0.000 1.317 226 L HN 0.464 nan 8.230 nan 0.000 0.436 227 I N 0.617 121.082 120.570 -0.176 0.000 3.205 227 I HA 0.743 4.913 4.170 -0.000 0.000 0.310 227 I C -0.613 175.269 176.117 -0.392 0.000 1.089 227 I CA -0.621 60.525 61.300 -0.257 0.000 1.023 227 I CB 1.926 39.770 38.000 -0.260 0.000 1.269 227 I HN 0.768 nan 8.210 nan 0.000 0.512 228 Q N 1.961 121.576 119.800 -0.308 0.000 3.782 228 Q HA 0.298 4.638 4.340 -0.000 0.000 0.173 228 Q C -2.693 173.215 176.000 -0.153 0.000 0.841 228 Q CA -1.231 54.416 55.803 -0.260 0.000 0.810 228 Q CB 1.590 30.232 28.738 -0.160 0.000 1.481 228 Q HN 0.555 nan 8.270 nan 0.000 0.465 229 P HA -0.110 nan 4.420 nan 0.000 0.211 229 P C 0.017 177.298 177.300 -0.031 0.000 1.158 229 P CA 0.411 63.478 63.100 -0.056 0.000 0.704 229 P CB -0.082 31.611 31.700 -0.012 0.000 0.618 230 D N -0.467 119.933 120.400 -0.001 0.000 2.502 230 D HA -0.038 4.602 4.640 -0.000 0.000 0.249 230 D C 1.192 177.492 176.300 0.000 0.000 1.188 230 D CA 0.440 54.443 54.000 0.006 0.000 0.890 230 D CB 0.054 40.869 40.800 0.024 0.000 1.140 230 D HN -0.036 nan 8.370 nan 0.000 0.505 231 S N 2.168 117.864 115.700 -0.006 0.000 2.595 231 S HA -0.063 4.407 4.470 -0.000 0.000 0.235 231 S C 0.575 175.177 174.600 0.003 0.000 0.974 231 S CA -0.030 58.166 58.200 -0.008 0.000 0.942 231 S CB -0.076 63.117 63.200 -0.012 0.000 0.766 231 S HN 0.415 nan 8.310 nan 0.000 0.536 232 S N 1.480 117.187 115.700 0.012 0.000 3.513 232 S HA 0.466 4.936 4.470 -0.000 0.000 0.209 232 S C -0.576 174.042 174.600 0.029 0.000 1.446 232 S CA -0.243 57.968 58.200 0.018 0.000 1.150 232 S CB 0.201 63.412 63.200 0.019 0.000 1.266 232 S HN 0.404 nan 8.310 nan 0.000 0.502 233 V N 1.553 121.485 119.914 0.030 0.000 2.912 233 V HA 0.113 4.233 4.120 -0.000 0.000 0.238 233 V C -0.833 175.287 176.094 0.045 0.000 1.859 233 V CA -0.925 61.404 62.300 0.048 0.000 0.800 233 V CB 0.984 32.852 31.823 0.075 0.000 1.233 233 V HN 0.429 nan 8.190 nan 0.000 0.523 234 K N 6.978 127.404 120.400 0.043 0.000 2.550 234 K HA 0.139 4.459 4.320 -0.000 0.000 0.280 234 K C -2.038 174.592 176.600 0.051 0.000 0.987 234 K CA -0.078 56.230 56.287 0.036 0.000 1.048 234 K CB 0.600 33.123 32.500 0.038 0.000 0.879 234 K HN 0.624 nan 8.250 nan 0.000 0.491 235 P HA -0.100 nan 4.420 nan 0.000 0.274 235 P C -1.235 176.108 177.300 0.071 0.000 1.248 235 P CA 0.641 63.706 63.100 -0.059 0.000 0.827 235 P CB 0.031 31.691 31.700 -0.066 0.000 0.972 236 Y N -4.056 116.240 120.300 -0.006 0.000 2.573 236 Y HA 0.493 5.042 4.550 -0.000 0.000 0.328 236 Y C -0.718 175.171 175.900 -0.018 0.000 1.170 236 Y CA -1.489 56.602 58.100 -0.016 0.000 1.078 236 Y CB 0.685 39.132 38.460 -0.020 0.000 1.341 236 Y HN 0.141 nan 8.280 nan 0.000 0.459 237 R N 1.871 122.508 120.500 0.228 0.000 2.594 237 R HA 0.713 5.053 4.340 -0.000 0.000 0.272 237 R C -1.053 175.342 176.300 0.157 0.000 1.074 237 R CA -0.744 55.434 56.100 0.129 0.000 1.105 237 R CB 1.603 31.928 30.300 0.042 0.000 1.008 237 R HN 0.672 nan 8.270 nan 0.000 0.472 238 V N 2.229 122.212 119.914 0.114 0.000 3.264 238 V HA 0.222 4.342 4.120 -0.000 0.000 0.294 238 V C -1.898 174.290 176.094 0.157 0.000 1.429 238 V CA -0.849 61.522 62.300 0.118 0.000 1.053 238 V CB 2.277 34.247 31.823 0.246 0.000 1.128 238 V HN 0.697 nan 8.190 nan 0.000 0.452 239 Y N 2.870 123.274 120.300 0.173 0.000 2.326 239 Y HA 0.621 5.171 4.550 -0.000 0.000 0.337 239 Y C 0.081 176.129 175.900 0.248 0.000 1.023 239 Y CA -0.067 58.175 58.100 0.237 0.000 1.143 239 Y CB 1.166 39.819 38.460 0.321 0.000 1.183 239 Y HN 0.744 nan 8.280 nan 0.000 0.485 240 c N 5.226 123.672 118.600 -0.256 0.000 2.355 240 c HA 0.284 4.854 4.570 -0.000 0.000 0.332 240 c C -0.476 173.645 174.090 0.052 0.000 1.255 240 c CA -0.824 55.499 56.329 -0.010 0.000 1.792 240 c CB 0.659 43.144 42.510 -0.041 0.000 2.300 240 c HN 0.739 nan 8.230 nan 0.000 0.515 241 D N 3.744 124.291 120.400 0.244 0.000 2.472 241 D HA 0.281 4.921 4.640 -0.000 0.000 0.234 241 D C 0.219 176.679 176.300 0.267 0.000 1.088 241 D CA -0.325 53.852 54.000 0.293 0.000 0.882 241 D CB 0.706 41.683 40.800 0.294 0.000 1.037 241 D HN 0.365 nan 8.370 nan 0.000 0.520 242 M N 2.798 122.508 119.600 0.183 0.000 2.631 242 M HA 0.190 4.670 4.480 -0.000 0.000 0.241 242 M C -0.113 176.271 176.300 0.140 0.000 1.255 242 M CA 0.039 55.421 55.300 0.137 0.000 0.983 242 M CB -0.918 31.735 32.600 0.088 0.000 1.580 242 M HN 0.227 nan 8.290 nan 0.000 0.464 243 N N -0.324 118.478 118.700 0.171 0.000 3.166 243 N HA 0.058 4.797 4.740 -0.000 0.000 0.242 243 N C -0.097 175.498 175.510 0.141 0.000 1.017 243 N CA 0.111 53.238 53.050 0.128 0.000 1.113 243 N CB -0.190 38.355 38.487 0.097 0.000 1.629 243 N HN 0.052 nan 8.380 nan 0.000 0.601 244 T N 2.680 117.298 114.554 0.106 0.000 2.777 244 T HA -0.089 4.261 4.350 -0.000 0.000 0.273 244 T C -0.190 174.627 174.700 0.196 0.000 1.016 244 T CA 0.720 62.841 62.100 0.035 0.000 1.156 244 T CB -0.196 68.577 68.868 -0.159 0.000 1.019 244 T HN 0.232 nan 8.240 nan 0.000 0.503 245 E N 3.030 123.324 120.200 0.157 0.000 2.038 245 E HA -0.337 4.013 4.350 -0.000 0.000 0.181 245 E C 0.452 177.256 176.600 0.339 0.000 1.383 245 E CA 0.562 57.115 56.400 0.255 0.000 0.677 245 E CB -1.525 28.367 29.700 0.321 0.000 1.051 245 E HN 0.854 nan 8.360 nan 0.000 0.317 246 N N -2.121 116.703 118.700 0.207 0.000 2.952 246 N HA -0.198 4.542 4.740 -0.000 0.000 0.245 246 N C 0.476 176.059 175.510 0.122 0.000 1.029 246 N CA 0.440 53.565 53.050 0.125 0.000 0.870 246 N CB -1.104 37.418 38.487 0.059 0.000 1.121 246 N HN 0.726 nan 8.380 nan 0.000 0.559 247 G N -0.317 108.638 108.800 0.259 0.000 2.649 247 G HA2 0.168 4.128 3.960 -0.000 0.000 0.281 247 G HA3 0.168 4.128 3.960 -0.000 0.000 0.281 247 G C 0.889 175.810 174.900 0.036 0.000 1.325 247 G CA 0.583 45.837 45.100 0.256 0.000 0.916 247 G HN 1.571 nan 8.290 nan 0.000 0.562 248 G N -2.795 106.008 108.800 0.006 0.000 2.225 248 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.264 248 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.264 248 G C 0.078 174.853 174.900 -0.209 0.000 1.060 248 G CA 0.987 45.999 45.100 -0.147 0.000 0.833 248 G HN 1.401 nan 8.290 nan 0.000 0.498 249 W N 0.020 121.318 121.300 -0.003 0.000 2.478 249 W HA 0.609 5.269 4.660 -0.000 0.000 0.318 249 W C 0.498 177.043 176.519 0.043 0.000 1.062 249 W CA -0.644 56.718 57.345 0.027 0.000 1.210 249 W CB 1.503 30.986 29.460 0.039 0.000 1.325 249 W HN 0.118 nan 8.180 nan 0.000 0.496 250 T N 2.735 117.454 114.554 0.275 0.000 2.743 250 T HA 0.304 4.654 4.350 -0.000 0.000 0.293 250 T C -0.164 174.698 174.700 0.271 0.000 0.945 250 T CA -0.617 61.616 62.100 0.222 0.000 1.030 250 T CB 0.720 69.686 68.868 0.163 0.000 0.912 250 T HN 0.093 nan 8.240 nan 0.000 0.483 251 V N 5.574 125.677 119.914 0.315 0.000 2.455 251 V HA 0.091 4.211 4.120 -0.000 0.000 0.273 251 V C 0.957 177.169 176.094 0.196 0.000 1.045 251 V CA -0.243 62.210 62.300 0.256 0.000 0.976 251 V CB 0.438 32.446 31.823 0.309 0.000 0.993 251 V HN 0.793 nan 8.190 nan 0.000 0.475 252 I N 2.470 123.046 120.570 0.010 0.000 2.364 252 I HA 0.113 4.282 4.170 -0.000 0.000 0.241 252 I C 0.963 176.837 176.117 -0.405 0.000 1.082 252 I CA 1.246 62.455 61.300 -0.152 0.000 1.401 252 I CB -0.283 37.624 38.000 -0.155 0.000 1.126 252 I HN 0.596 nan 8.210 nan 0.000 0.429 253 Q N 1.302 120.906 119.800 -0.327 0.000 2.413 253 Q HA 0.373 4.713 4.340 -0.000 0.000 0.276 253 Q C -1.699 174.162 176.000 -0.231 0.000 1.099 253 Q CA -0.402 55.282 55.803 -0.200 0.000 0.814 253 Q CB 2.911 31.797 28.738 0.247 0.000 1.379 253 Q HN 0.240 nan 8.270 nan 0.000 0.436 254 N N 1.195 119.780 118.700 -0.193 0.000 2.452 254 N HA 0.397 5.137 4.740 -0.000 0.000 0.277 254 N C -1.899 173.551 175.510 -0.099 0.000 1.078 254 N CA -0.366 52.572 53.050 -0.187 0.000 0.947 254 N CB 1.164 39.470 38.487 -0.302 0.000 1.655 254 N HN 0.424 nan 8.380 nan 0.000 0.490 255 R N 1.953 122.369 120.500 -0.140 0.000 2.686 255 R HA 0.465 4.805 4.340 -0.000 0.000 0.286 255 R C -0.167 176.040 176.300 -0.155 0.000 0.969 255 R CA -0.437 55.552 56.100 -0.184 0.000 0.898 255 R CB 1.497 31.691 30.300 -0.176 0.000 1.183 255 R HN 0.876 nan 8.270 nan 0.000 0.456 256 Q N -0.804 118.852 119.800 -0.240 0.000 1.617 256 Q HA 0.131 4.471 4.340 -0.000 0.000 0.159 256 Q C -1.140 174.682 176.000 -0.296 0.000 0.720 256 Q CA -0.198 55.482 55.803 -0.205 0.000 0.740 256 Q CB 0.664 29.313 28.738 -0.149 0.000 1.194 256 Q HN 0.584 nan 8.270 nan 0.000 0.367 257 D N -0.720 119.316 120.400 -0.607 0.000 2.653 257 D HA 0.358 4.998 4.640 -0.000 0.000 0.258 257 D C 0.151 175.891 176.300 -0.934 0.000 1.252 257 D CA -0.313 53.353 54.000 -0.557 0.000 0.777 257 D CB 0.262 41.011 40.800 -0.085 0.000 1.339 257 D HN 0.014 nan 8.370 nan 0.000 0.422 258 G N -0.548 107.963 108.800 -0.481 0.000 3.210 258 G HA2 0.032 3.992 3.960 -0.000 0.000 0.220 258 G HA3 0.032 3.992 3.960 -0.000 0.000 0.220 258 G C 0.806 175.682 174.900 -0.041 0.000 1.200 258 G CA 0.134 45.110 45.100 -0.207 0.000 0.834 258 G HN 0.342 nan 8.290 nan 0.000 0.524 259 S N -0.692 114.977 115.700 -0.052 0.000 2.409 259 S HA -0.134 4.336 4.470 -0.000 0.000 0.237 259 S C 1.008 175.661 174.600 0.088 0.000 1.060 259 S CA 0.885 59.104 58.200 0.031 0.000 1.052 259 S CB -0.053 63.165 63.200 0.030 0.000 0.871 259 S HN 0.202 nan 8.310 nan 0.000 0.465 260 V N 1.599 121.606 119.914 0.155 0.000 2.604 260 V HA 0.373 4.493 4.120 -0.000 0.000 0.305 260 V C -0.541 175.742 176.094 0.314 0.000 1.043 260 V CA -1.245 61.200 62.300 0.242 0.000 0.888 260 V CB 1.911 33.962 31.823 0.379 0.000 0.995 260 V HN 0.129 nan 8.190 nan 0.000 0.429 261 D N 1.873 122.357 120.400 0.141 0.000 2.348 261 D HA 0.251 4.891 4.640 -0.000 0.000 0.253 261 D C -0.023 176.300 176.300 0.038 0.000 1.161 261 D CA 0.268 54.328 54.000 0.099 0.000 0.876 261 D CB 0.734 41.520 40.800 -0.023 0.000 1.160 261 D HN 0.362 nan 8.370 nan 0.000 0.459 262 F N 1.595 121.514 119.950 -0.051 0.000 2.678 262 F HA 0.329 4.856 4.527 -0.000 0.000 0.305 262 F C 1.888 177.731 175.800 0.071 0.000 1.090 262 F CA -0.359 57.638 58.000 -0.005 0.000 1.272 262 F CB 0.856 39.991 39.000 0.226 0.000 1.060 262 F HN 0.514 nan 8.300 nan 0.000 0.576 263 G N 1.113 110.021 108.800 0.180 0.000 3.581 263 G HA2 0.257 4.217 3.960 -0.000 0.000 0.255 263 G HA3 0.257 4.217 3.960 -0.000 0.000 0.255 263 G C 0.372 175.367 174.900 0.158 0.000 1.121 263 G CA -0.321 44.933 45.100 0.256 0.000 1.739 263 G HN 0.084 nan 8.290 nan 0.000 0.646 264 R N 0.003 120.461 120.500 -0.069 0.000 2.596 264 R HA 0.499 4.839 4.340 -0.000 0.000 0.267 264 R C 0.458 176.652 176.300 -0.177 0.000 1.026 264 R CA -0.600 55.345 56.100 -0.258 0.000 1.087 264 R CB 1.244 31.139 30.300 -0.676 0.000 1.132 264 R HN 0.157 nan 8.270 nan 0.000 0.531 265 K N 0.346 120.556 120.400 -0.316 0.000 2.118 265 K HA -0.028 4.292 4.320 -0.000 0.000 0.240 265 K C 0.743 177.382 176.600 0.066 0.000 1.035 265 K CA -0.461 55.672 56.287 -0.256 0.000 0.899 265 K CB 0.395 32.761 32.500 -0.223 0.000 1.085 265 K HN 0.543 nan 8.250 nan 0.000 0.498 266 W N 2.062 123.342 121.300 -0.033 0.000 2.304 266 W HA -0.326 4.334 4.660 -0.000 0.000 0.315 266 W C 1.317 177.849 176.519 0.023 0.000 1.233 266 W CA 2.515 59.873 57.345 0.022 0.000 1.261 266 W CB -0.302 29.173 29.460 0.026 0.000 1.150 266 W HN 0.810 nan 8.180 nan 0.000 0.494 267 D N -0.575 119.947 120.400 0.202 0.000 2.104 267 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 267 D C -0.687 175.602 176.300 -0.019 0.000 0.994 267 D CA 2.296 56.355 54.000 0.099 0.000 0.830 267 D CB -1.121 39.748 40.800 0.116 0.000 0.959 267 D HN 0.032 nan 8.370 nan 0.000 0.452 268 P HA -0.118 nan 4.420 nan 0.000 0.216 268 P C 0.802 178.151 177.300 0.082 0.000 1.153 268 P CA 1.067 64.184 63.100 0.029 0.000 0.848 268 P CB -0.126 31.522 31.700 -0.085 0.000 0.787 269 Y N 0.147 120.415 120.300 -0.053 0.000 2.421 269 Y HA -0.116 4.434 4.550 -0.000 0.000 0.292 269 Y C 2.299 177.867 175.900 -0.554 0.000 1.136 269 Y CA 1.223 59.142 58.100 -0.301 0.000 1.255 269 Y CB -0.485 37.630 38.460 -0.576 0.000 0.991 269 Y HN -0.077 nan 8.280 nan 0.000 0.552 270 K N -0.103 120.040 120.400 -0.427 0.000 2.365 270 K HA -0.058 4.262 4.320 -0.000 0.000 0.197 270 K C 0.961 177.433 176.600 -0.214 0.000 1.042 270 K CA 0.959 56.966 56.287 -0.467 0.000 0.987 270 K CB 0.173 32.432 32.500 -0.402 0.000 0.779 270 K HN 0.333 nan 8.250 nan 0.000 0.484 271 Q N 0.084 119.805 119.800 -0.131 0.000 2.189 271 Q HA 0.174 4.514 4.340 -0.000 0.000 0.223 271 Q C -0.318 175.614 176.000 -0.112 0.000 0.828 271 Q CA 0.284 56.030 55.803 -0.096 0.000 0.967 271 Q CB 1.781 30.492 28.738 -0.046 0.000 1.139 271 Q HN 0.412 nan 8.270 nan 0.000 0.497 272 G N 2.344 111.067 108.800 -0.128 0.000 2.879 272 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 272 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 272 G C -0.731 174.088 174.900 -0.135 0.000 1.115 272 G CA -0.466 44.506 45.100 -0.213 0.000 0.770 272 G HN 0.213 nan 8.290 nan 0.000 0.601 273 F N 0.232 120.138 119.950 -0.074 0.000 2.662 273 F HA 0.962 5.489 4.527 -0.000 0.000 0.312 273 F C 0.811 176.575 175.800 -0.061 0.000 1.113 273 F CA -0.513 57.412 58.000 -0.125 0.000 0.951 273 F CB 1.109 39.956 39.000 -0.255 0.000 1.344 273 F HN 2.442 nan 8.300 nan 0.000 0.462 274 G N 1.488 110.460 108.800 0.287 0.000 2.545 274 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.216 274 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.216 274 G C -1.831 173.164 174.900 0.159 0.000 1.314 274 G CA -0.603 44.645 45.100 0.247 0.000 0.906 274 G HN 1.035 nan 8.290 nan 0.000 0.563 275 N N 0.446 119.264 118.700 0.195 0.000 2.407 275 N HA 0.402 5.142 4.740 -0.000 0.000 0.277 275 N C 1.253 176.814 175.510 0.084 0.000 0.995 275 N CA -0.098 53.016 53.050 0.107 0.000 0.903 275 N CB 2.069 40.620 38.487 0.106 0.000 1.218 275 N HN 0.408 nan 8.380 nan 0.000 0.487 276 V N 0.691 120.480 119.914 -0.208 0.000 2.490 276 V HA -0.019 4.101 4.120 -0.000 0.000 0.250 276 V C 0.965 177.074 176.094 0.025 0.000 1.061 276 V CA 1.567 63.553 62.300 -0.523 0.000 1.064 276 V CB -0.634 30.937 31.823 -0.420 0.000 0.670 276 V HN 0.867 nan 8.190 nan 0.000 0.461 277 A N -0.847 122.026 122.820 0.087 0.000 2.590 277 A HA 0.620 4.940 4.320 -0.000 0.000 0.294 277 A C -0.349 177.297 177.584 0.102 0.000 1.046 277 A CA 0.049 52.185 52.037 0.166 0.000 0.684 277 A CB 1.080 20.256 19.000 0.293 0.000 1.279 277 A HN 0.208 nan 8.150 nan 0.000 0.415 278 T N -0.408 114.199 114.554 0.089 0.000 2.885 278 T HA 0.640 4.990 4.350 -0.000 0.000 0.285 278 T C -0.490 174.232 174.700 0.037 0.000 1.019 278 T CA -0.882 61.248 62.100 0.050 0.000 1.010 278 T CB 1.101 69.988 68.868 0.032 0.000 1.022 278 T HN 0.801 nan 8.240 nan 0.000 0.466 279 N N 0.969 119.673 118.700 0.006 0.000 2.442 279 N HA 0.245 4.985 4.740 -0.000 0.000 0.265 279 N C -0.375 175.097 175.510 -0.064 0.000 1.138 279 N CA -0.615 52.411 53.050 -0.039 0.000 0.956 279 N CB 0.102 38.562 38.487 -0.045 0.000 1.067 279 N HN 0.601 nan 8.380 nan 0.000 0.474 280 T N 2.610 117.099 114.554 -0.108 0.000 2.933 280 T HA -0.037 4.313 4.350 -0.000 0.000 0.263 280 T C -0.004 174.629 174.700 -0.112 0.000 0.925 280 T CA -0.431 61.609 62.100 -0.099 0.000 1.156 280 T CB -0.876 67.918 68.868 -0.123 0.000 0.916 280 T HN 0.587 nan 8.240 nan 0.000 0.601 281 D N 1.967 122.325 120.400 -0.070 0.000 2.795 281 D HA -0.041 4.599 4.640 -0.000 0.000 0.221 281 D C 1.187 177.446 176.300 -0.069 0.000 1.108 281 D CA 0.977 54.941 54.000 -0.061 0.000 0.832 281 D CB 0.115 40.892 40.800 -0.038 0.000 1.183 281 D HN 0.775 nan 8.370 nan 0.000 0.503 282 G N 0.844 109.605 108.800 -0.065 0.000 2.179 282 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 282 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 282 G C 0.212 175.064 174.900 -0.080 0.000 0.990 282 G CA 0.511 45.577 45.100 -0.058 0.000 0.646 282 G HN 0.775 nan 8.290 nan 0.000 0.517 283 K N -0.019 120.305 120.400 -0.127 0.000 2.433 283 K HA 0.609 4.929 4.320 -0.000 0.000 0.252 283 K C 1.005 177.531 176.600 -0.124 0.000 1.015 283 K CA -0.404 55.773 56.287 -0.183 0.000 0.860 283 K CB 0.677 32.895 32.500 -0.470 0.000 1.359 283 K HN 0.073 nan 8.250 nan 0.000 0.452 284 N N 0.207 118.876 118.700 -0.053 0.000 2.236 284 N HA 0.023 4.763 4.740 -0.000 0.000 0.196 284 N C -0.235 175.323 175.510 0.081 0.000 1.114 284 N CA 0.057 53.121 53.050 0.023 0.000 0.859 284 N CB 0.426 38.952 38.487 0.065 0.000 0.982 284 N HN 0.497 nan 8.380 nan 0.000 0.493 285 Y N -1.004 119.283 120.300 -0.022 0.000 2.698 285 Y HA 0.691 5.240 4.550 -0.000 0.000 0.332 285 Y C -1.004 174.889 175.900 -0.011 0.000 1.119 285 Y CA -1.622 56.459 58.100 -0.032 0.000 1.109 285 Y CB 0.808 39.230 38.460 -0.064 0.000 1.308 285 Y HN -0.169 nan 8.280 nan 0.000 0.499 286 c N 1.962 120.699 118.600 0.228 0.000 2.258 286 c HA 0.594 5.164 4.570 -0.000 0.000 0.321 286 c C 1.160 175.434 174.090 0.307 0.000 1.168 286 c CA 0.023 56.442 56.329 0.150 0.000 1.531 286 c CB -0.191 42.400 42.510 0.135 0.000 2.095 286 c HN 1.081 nan 8.230 nan 0.000 0.449 287 G N 2.481 111.416 108.800 0.226 0.000 3.277 287 G HA2 0.289 4.249 3.960 -0.000 0.000 0.243 287 G HA3 0.289 4.249 3.960 -0.000 0.000 0.243 287 G C 0.162 175.297 174.900 0.392 0.000 1.107 287 G CA 0.081 45.409 45.100 0.380 0.000 0.771 287 G HN 0.650 nan 8.290 nan 0.000 0.544 288 L N 2.650 124.034 121.223 0.269 0.000 2.298 288 L HA 0.366 4.706 4.340 -0.000 0.000 0.284 288 L C -2.096 174.783 176.870 0.016 0.000 1.013 288 L CA -2.135 52.770 54.840 0.109 0.000 0.824 288 L CB 2.502 44.583 42.059 0.037 0.000 1.221 288 L HN -0.045 nan 8.230 nan 0.000 0.418 289 P HA 0.142 nan 4.420 nan 0.000 0.272 289 P C -0.282 176.956 177.300 -0.104 0.000 1.240 289 P CA -0.102 62.675 63.100 -0.539 0.000 0.791 289 P CB 1.559 32.595 31.700 -1.107 0.000 0.978 290 G N 0.343 109.202 108.800 0.097 0.000 3.039 290 G HA2 0.334 4.293 3.960 -0.000 0.000 0.159 290 G HA3 0.334 4.293 3.960 -0.000 0.000 0.159 290 G C -0.928 174.068 174.900 0.160 0.000 1.284 290 G CA -0.460 44.717 45.100 0.127 0.000 0.996 290 G HN 0.472 nan 8.290 nan 0.000 0.592 291 E N 0.109 120.440 120.200 0.218 0.000 2.129 291 E HA 0.488 4.838 4.350 -0.000 0.000 0.268 291 E C -1.551 175.307 176.600 0.430 0.000 0.900 291 E CA -0.341 56.203 56.400 0.241 0.000 0.755 291 E CB 1.799 31.640 29.700 0.234 0.000 1.117 291 E HN 0.523 nan 8.360 nan 0.000 0.410 292 Y N 0.077 120.564 120.300 0.312 0.000 2.764 292 Y HA 0.559 5.109 4.550 -0.000 0.000 0.331 292 Y C -1.814 174.170 175.900 0.140 0.000 1.280 292 Y CA -1.385 56.808 58.100 0.155 0.000 1.065 292 Y CB 1.344 39.818 38.460 0.023 0.000 1.319 292 Y HN 0.513 nan 8.280 nan 0.000 0.453 293 W N 3.992 125.108 121.300 -0.307 0.000 2.631 293 W HA 0.522 5.182 4.660 -0.000 0.000 0.321 293 W C -1.875 174.500 176.519 -0.241 0.000 1.004 293 W CA -1.005 56.107 57.345 -0.389 0.000 1.291 293 W CB 1.855 30.781 29.460 -0.890 0.000 1.300 293 W HN 0.782 nan 8.180 nan 0.000 0.422 294 L N 5.264 126.309 121.223 -0.297 0.000 2.525 294 L HA 0.314 4.654 4.340 -0.000 0.000 0.278 294 L C 1.288 177.919 176.870 -0.398 0.000 1.218 294 L CA 1.098 55.796 54.840 -0.237 0.000 0.878 294 L CB 0.408 42.373 42.059 -0.156 0.000 1.127 294 L HN 0.547 nan 8.230 nan 0.000 0.492 295 G N 3.732 112.364 108.800 -0.280 0.000 2.368 295 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.233 295 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.233 295 G C 0.791 175.565 174.900 -0.209 0.000 1.267 295 G CA 0.365 45.343 45.100 -0.203 0.000 0.873 295 G HN 0.983 nan 8.290 nan 0.000 0.539 296 N N 0.889 119.458 118.700 -0.218 0.000 2.104 296 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 296 N C 1.503 176.820 175.510 -0.322 0.000 1.024 296 N CA 1.261 54.037 53.050 -0.457 0.000 0.853 296 N CB 0.036 37.695 38.487 -1.380 0.000 1.008 296 N HN 0.553 nan 8.380 nan 0.000 0.424 297 D N 0.957 121.263 120.400 -0.157 0.000 2.088 297 D HA -0.130 4.510 4.640 -0.000 0.000 0.191 297 D C 1.748 178.051 176.300 0.005 0.000 0.992 297 D CA 1.149 55.193 54.000 0.073 0.000 0.831 297 D CB -0.198 40.648 40.800 0.077 0.000 0.973 297 D HN 0.142 nan 8.370 nan 0.000 0.447 298 K N 0.067 120.409 120.400 -0.097 0.000 2.144 298 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 298 K C 2.242 178.810 176.600 -0.053 0.000 1.047 298 K CA 0.918 57.113 56.287 -0.154 0.000 0.927 298 K CB -0.147 32.090 32.500 -0.439 0.000 0.716 298 K HN 0.200 nan 8.250 nan 0.000 0.454 299 I N -0.498 120.026 120.570 -0.076 0.000 2.130 299 I HA -0.283 3.887 4.170 -0.000 0.000 0.232 299 I C 2.523 178.666 176.117 0.043 0.000 1.064 299 I CA 0.931 62.223 61.300 -0.012 0.000 1.338 299 I CB -0.547 37.436 38.000 -0.029 0.000 1.084 299 I HN 0.145 nan 8.210 nan 0.000 0.404 300 S N 0.325 116.064 115.700 0.066 0.000 2.393 300 S HA -0.363 4.107 4.470 -0.000 0.000 0.234 300 S C 2.070 176.708 174.600 0.063 0.000 1.064 300 S CA 2.209 60.465 58.200 0.095 0.000 1.088 300 S CB -0.492 62.858 63.200 0.250 0.000 0.939 300 S HN 0.409 nan 8.310 nan 0.000 0.448 301 Q N 0.626 120.475 119.800 0.082 0.000 1.900 301 Q HA -0.188 4.152 4.340 -0.000 0.000 0.219 301 Q C 2.259 178.292 176.000 0.056 0.000 1.012 301 Q CA 2.290 58.137 55.803 0.073 0.000 0.876 301 Q CB -0.897 27.898 28.738 0.095 0.000 0.952 301 Q HN 0.671 nan 8.270 nan 0.000 0.419 302 L N 0.423 121.693 121.223 0.078 0.000 2.095 302 L HA -0.368 3.972 4.340 -0.000 0.000 0.229 302 L C 2.836 179.730 176.870 0.041 0.000 1.097 302 L CA 2.602 57.486 54.840 0.073 0.000 0.813 302 L CB -1.295 40.829 42.059 0.108 0.000 0.907 302 L HN 0.606 nan 8.230 nan 0.000 0.445 303 T N -2.372 112.187 114.554 0.008 0.000 2.708 303 T HA -0.245 4.105 4.350 -0.000 0.000 0.266 303 T C 1.880 176.546 174.700 -0.056 0.000 1.037 303 T CA 1.357 63.419 62.100 -0.064 0.000 1.146 303 T CB -0.364 68.342 68.868 -0.269 0.000 0.865 303 T HN 0.334 nan 8.240 nan 0.000 0.435 304 R N 0.229 120.706 120.500 -0.039 0.000 2.235 304 R HA 0.249 4.589 4.340 -0.000 0.000 0.213 304 R C 2.400 178.697 176.300 -0.005 0.000 1.059 304 R CA 0.883 56.969 56.100 -0.024 0.000 0.997 304 R CB -0.491 29.805 30.300 -0.007 0.000 0.884 304 R HN 0.471 nan 8.270 nan 0.000 0.462 305 M N 0.272 119.876 119.600 0.006 0.000 2.706 305 M HA -0.078 4.402 4.480 -0.000 0.000 0.253 305 M C 0.188 176.493 176.300 0.008 0.000 1.063 305 M CA 1.049 56.355 55.300 0.012 0.000 1.067 305 M CB 0.211 32.823 32.600 0.019 0.000 1.423 305 M HN 0.234 nan 8.290 nan 0.000 0.530 306 G N -0.326 108.476 108.800 0.003 0.000 2.361 306 G HA2 0.045 4.005 3.960 -0.000 0.000 0.331 306 G HA3 0.045 4.005 3.960 -0.000 0.000 0.331 306 G C -3.248 171.653 174.900 0.003 0.000 1.324 306 G CA -1.030 44.071 45.100 0.002 0.000 0.984 306 G HN 0.100 nan 8.290 nan 0.000 0.586 307 P HA 0.376 nan 4.420 nan 0.000 0.265 307 P C 0.045 177.376 177.300 0.051 0.000 1.193 307 P CA 0.818 63.912 63.100 -0.010 0.000 0.765 307 P CB 0.950 32.593 31.700 -0.093 0.000 0.823 308 T N -0.923 113.686 114.554 0.091 0.000 2.868 308 T HA 0.547 4.897 4.350 -0.000 0.000 0.306 308 T C -0.684 174.168 174.700 0.252 0.000 1.224 308 T CA -0.950 61.246 62.100 0.161 0.000 1.012 308 T CB 2.074 71.045 68.868 0.172 0.000 1.221 308 T HN 0.539 nan 8.240 nan 0.000 0.499 309 E N 1.152 121.522 120.200 0.284 0.000 2.221 309 E HA 0.722 5.072 4.350 -0.000 0.000 0.268 309 E C -1.354 175.514 176.600 0.447 0.000 0.933 309 E CA -1.229 55.410 56.400 0.398 0.000 0.809 309 E CB 2.104 32.080 29.700 0.461 0.000 1.190 309 E HN 0.573 nan 8.360 nan 0.000 0.406 310 L N 2.688 124.120 121.223 0.350 0.000 2.346 310 L HA 0.471 4.811 4.340 -0.000 0.000 0.276 310 L C -1.688 175.116 176.870 -0.109 0.000 1.006 310 L CA -1.007 53.878 54.840 0.076 0.000 0.817 310 L CB 1.771 43.617 42.059 -0.356 0.000 1.272 310 L HN 0.647 nan 8.230 nan 0.000 0.421 311 L N 6.601 127.631 121.223 -0.322 0.000 2.388 311 L HA 0.576 4.916 4.340 -0.000 0.000 0.267 311 L C -1.288 175.319 176.870 -0.439 0.000 0.995 311 L CA -0.104 54.321 54.840 -0.691 0.000 0.864 311 L CB 0.965 42.224 42.059 -1.333 0.000 1.216 311 L HN 0.525 nan 8.230 nan 0.000 0.430 312 I N 4.798 125.198 120.570 -0.283 0.000 2.297 312 I HA 0.341 4.511 4.170 -0.000 0.000 0.291 312 I C -0.011 175.872 176.117 -0.389 0.000 1.033 312 I CA -0.271 60.873 61.300 -0.260 0.000 1.253 312 I CB 0.775 38.679 38.000 -0.161 0.000 1.396 312 I HN 0.550 nan 8.210 nan 0.000 0.476 313 E N 8.207 128.185 120.200 -0.369 0.000 2.212 313 E HA 0.733 5.083 4.350 -0.000 0.000 0.270 313 E C -0.633 175.757 176.600 -0.350 0.000 0.956 313 E CA -0.941 55.230 56.400 -0.381 0.000 0.825 313 E CB 2.687 32.188 29.700 -0.331 0.000 1.167 313 E HN 0.546 nan 8.360 nan 0.000 0.400 314 M N -0.284 119.096 119.600 -0.368 0.000 2.683 314 M HA 0.599 5.078 4.480 -0.000 0.000 0.274 314 M C -1.454 174.742 176.300 -0.173 0.000 1.272 314 M CA -0.817 54.334 55.300 -0.247 0.000 0.833 314 M CB 3.029 35.487 32.600 -0.237 0.000 1.708 314 M HN 0.514 nan 8.290 nan 0.000 0.463 315 E N 1.622 121.818 120.200 -0.007 0.000 2.335 315 E HA 0.268 4.618 4.350 -0.000 0.000 0.280 315 E C -1.884 174.814 176.600 0.163 0.000 0.918 315 E CA -0.550 55.901 56.400 0.085 0.000 0.765 315 E CB 2.361 32.028 29.700 -0.056 0.000 1.218 315 E HN 0.826 nan 8.360 nan 0.000 0.425 316 D N 1.882 122.458 120.400 0.292 0.000 2.411 316 D HA 0.032 4.672 4.640 -0.000 0.000 0.251 316 D C 0.281 176.630 176.300 0.082 0.000 1.201 316 D CA -0.381 53.738 54.000 0.198 0.000 0.996 316 D CB 0.375 41.155 40.800 -0.033 0.000 1.101 316 D HN 0.538 nan 8.370 nan 0.000 0.504 317 W N -0.504 120.882 121.300 0.144 0.000 3.391 317 W HA 0.202 4.862 4.660 -0.000 0.000 0.275 317 W C 1.063 177.609 176.519 0.046 0.000 1.318 317 W CA -0.234 57.129 57.345 0.030 0.000 1.665 317 W CB -0.007 29.415 29.460 -0.065 0.000 1.078 317 W HN 0.254 nan 8.180 nan 0.000 0.732 318 K N -0.598 119.925 120.400 0.205 0.000 2.501 318 K HA 0.287 4.607 4.320 -0.000 0.000 0.204 318 K C 1.425 178.083 176.600 0.096 0.000 1.067 318 K CA 0.424 56.795 56.287 0.139 0.000 1.060 318 K CB 0.992 33.557 32.500 0.109 0.000 0.873 318 K HN 0.030 nan 8.250 nan 0.000 0.540 319 G N 1.319 110.164 108.800 0.076 0.000 2.234 319 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 319 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 319 G C -0.190 174.751 174.900 0.069 0.000 0.987 319 G CA 0.286 45.415 45.100 0.048 0.000 0.625 319 G HN 0.353 nan 8.290 nan 0.000 0.532 320 D N 1.240 121.718 120.400 0.130 0.000 2.372 320 D HA 0.437 5.076 4.640 -0.000 0.000 0.243 320 D C 0.535 176.963 176.300 0.214 0.000 1.121 320 D CA 0.579 54.689 54.000 0.184 0.000 0.898 320 D CB 0.768 41.737 40.800 0.282 0.000 1.202 320 D HN 0.425 nan 8.370 nan 0.000 0.428 321 K N 0.383 120.808 120.400 0.041 0.000 2.426 321 K HA 0.625 4.945 4.320 -0.000 0.000 0.251 321 K C -0.707 175.665 176.600 -0.380 0.000 0.941 321 K CA -0.997 55.197 56.287 -0.155 0.000 0.808 321 K CB 2.680 35.099 32.500 -0.135 0.000 1.265 321 K HN 0.299 nan 8.250 nan 0.000 0.432 322 V N -1.329 118.198 119.914 -0.646 0.000 3.087 322 V HA 0.644 4.764 4.120 -0.000 0.000 0.306 322 V C -1.409 174.333 176.094 -0.587 0.000 1.187 322 V CA -1.090 60.795 62.300 -0.692 0.000 0.999 322 V CB 2.008 33.145 31.823 -1.144 0.000 1.049 322 V HN 0.643 nan 8.190 nan 0.000 0.431 323 K N 1.321 121.455 120.400 -0.444 0.000 2.395 323 K HA 0.948 5.267 4.320 -0.000 0.000 0.247 323 K C -0.716 175.704 176.600 -0.300 0.000 0.973 323 K CA 0.049 56.104 56.287 -0.387 0.000 0.828 323 K CB 2.367 34.687 32.500 -0.301 0.000 1.272 323 K HN 1.306 nan 8.250 nan 0.000 0.439 324 A N 1.987 124.654 122.820 -0.254 0.000 2.409 324 A HA 0.339 4.659 4.320 -0.000 0.000 0.300 324 A C -1.329 176.232 177.584 -0.038 0.000 1.273 324 A CA -0.518 51.522 52.037 0.006 0.000 0.774 324 A CB 0.157 19.301 19.000 0.240 0.000 1.144 324 A HN 0.637 nan 8.150 nan 0.000 0.472 325 H N 1.269 120.177 119.070 -0.271 0.000 2.525 325 H HA 0.468 5.024 4.556 -0.000 0.000 0.339 325 H C -1.548 173.583 175.328 -0.328 0.000 1.109 325 H CA 0.339 56.270 56.048 -0.194 0.000 1.352 325 H CB 0.792 30.439 29.762 -0.193 0.000 1.461 325 H HN 0.580 nan 8.280 nan 0.000 0.533 326 Y N 1.872 122.372 120.300 0.334 0.000 2.326 326 Y HA 0.194 4.744 4.550 -0.000 0.000 0.331 326 Y C 1.323 177.415 175.900 0.321 0.000 0.962 326 Y CA -0.232 58.037 58.100 0.281 0.000 1.167 326 Y CB 2.076 40.638 38.460 0.171 0.000 1.148 326 Y HN 0.854 nan 8.280 nan 0.000 0.463 327 G N 2.402 111.382 108.800 0.298 0.000 2.440 327 G HA2 0.021 3.981 3.960 -0.000 0.000 0.218 327 G HA3 0.021 3.981 3.960 -0.000 0.000 0.218 327 G C 0.639 175.678 174.900 0.232 0.000 1.154 327 G CA 0.841 46.069 45.100 0.212 0.000 0.767 327 G HN 0.813 nan 8.290 nan 0.000 0.552 328 G N -1.332 107.627 108.800 0.265 0.000 2.542 328 G HA2 0.528 4.488 3.960 -0.000 0.000 0.311 328 G HA3 0.528 4.488 3.960 -0.000 0.000 0.311 328 G C -1.967 173.128 174.900 0.326 0.000 1.298 328 G CA -0.682 44.551 45.100 0.223 0.000 0.973 328 G HN 0.220 nan 8.290 nan 0.000 0.487 329 F N 2.135 122.129 119.950 0.072 0.000 2.630 329 F HA 0.698 5.225 4.527 -0.000 0.000 0.325 329 F C -0.445 175.350 175.800 -0.009 0.000 1.184 329 F CA -0.789 57.222 58.000 0.019 0.000 1.011 329 F CB 2.086 41.120 39.000 0.056 0.000 1.268 329 F HN 0.725 nan 8.300 nan 0.000 0.480 330 T N 2.744 116.925 114.554 -0.622 0.000 2.916 330 T HA 0.820 5.170 4.350 -0.000 0.000 0.305 330 T C -1.808 172.533 174.700 -0.598 0.000 1.119 330 T CA -0.833 60.910 62.100 -0.594 0.000 1.008 330 T CB 1.570 70.296 68.868 -0.236 0.000 1.129 330 T HN 0.501 nan 8.240 nan 0.000 0.480 331 V N 2.596 122.262 119.914 -0.413 0.000 2.577 331 V HA 0.487 4.607 4.120 -0.000 0.000 0.303 331 V C -0.370 175.753 176.094 0.048 0.000 1.042 331 V CA -0.967 61.256 62.300 -0.127 0.000 0.872 331 V CB 1.784 33.623 31.823 0.027 0.000 0.998 331 V HN 0.893 nan 8.190 nan 0.000 0.423 332 Q N 1.936 121.820 119.800 0.140 0.000 2.414 332 Q HA 0.275 4.615 4.340 -0.000 0.000 0.206 332 Q C 0.222 176.324 176.000 0.170 0.000 1.058 332 Q CA -0.278 55.600 55.803 0.125 0.000 1.025 332 Q CB 0.390 29.188 28.738 0.100 0.000 1.196 332 Q HN 0.809 nan 8.270 nan 0.000 0.586 333 N N 0.338 119.068 118.700 0.050 0.000 2.453 333 N HA -0.099 4.641 4.740 -0.000 0.000 0.253 333 N C 0.843 176.163 175.510 -0.316 0.000 1.252 333 N CA 0.401 53.438 53.050 -0.022 0.000 0.917 333 N CB 0.580 39.053 38.487 -0.022 0.000 1.117 333 N HN 0.588 nan 8.380 nan 0.000 0.442 334 E N 1.879 121.780 120.200 -0.500 0.000 2.147 334 E HA -0.301 4.049 4.350 -0.000 0.000 0.199 334 E C 1.309 177.650 176.600 -0.433 0.000 1.005 334 E CA 1.510 57.337 56.400 -0.955 0.000 0.810 334 E CB -0.185 29.347 29.700 -0.280 0.000 0.736 334 E HN 0.698 nan 8.360 nan 0.000 0.460 335 A N 1.127 123.811 122.820 -0.226 0.000 1.930 335 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 335 A C 1.702 179.184 177.584 -0.169 0.000 1.175 335 A CA 1.215 53.162 52.037 -0.150 0.000 0.627 335 A CB -0.293 18.653 19.000 -0.090 0.000 0.815 335 A HN 0.277 nan 8.150 nan 0.000 0.443 336 N N 0.061 118.668 118.700 -0.156 0.000 2.434 336 N HA 0.021 4.761 4.740 -0.000 0.000 0.196 336 N C -0.421 175.001 175.510 -0.147 0.000 1.183 336 N CA 0.614 53.598 53.050 -0.110 0.000 0.849 336 N CB 0.031 38.507 38.487 -0.019 0.000 0.992 336 N HN 0.504 nan 8.380 nan 0.000 0.460 337 K N -0.738 119.535 120.400 -0.211 0.000 3.209 337 K HA -0.243 4.077 4.320 -0.000 0.000 0.289 337 K C -0.782 176.007 176.600 0.314 0.000 1.191 337 K CA 0.435 56.685 56.287 -0.062 0.000 0.851 337 K CB -2.054 30.165 32.500 -0.470 0.000 1.242 337 K HN 0.196 nan 8.250 nan 0.000 0.480 338 Y N -1.735 118.748 120.300 0.306 0.000 4.177 338 Y HA -0.312 4.238 4.550 -0.000 0.000 0.227 338 Y C 0.848 177.033 175.900 0.475 0.000 1.154 338 Y CA 1.335 59.663 58.100 0.380 0.000 1.887 338 Y CB -2.394 36.333 38.460 0.445 0.000 1.594 338 Y HN 0.544 nan 8.280 nan 0.000 0.668 339 Q N 1.206 121.306 119.800 0.499 0.000 2.368 339 Q HA 0.046 4.386 4.340 -0.000 0.000 0.331 339 Q C 0.161 176.223 176.000 0.104 0.000 1.086 339 Q CA 0.367 56.424 55.803 0.424 0.000 1.031 339 Q CB 0.311 29.283 28.738 0.389 0.000 1.125 339 Q HN 0.558 nan 8.270 nan 0.000 0.389 340 I N 2.897 123.347 120.570 -0.199 0.000 2.460 340 I HA 0.386 4.556 4.170 -0.000 0.000 0.298 340 I C -1.067 174.846 176.117 -0.340 0.000 0.989 340 I CA -0.165 60.806 61.300 -0.550 0.000 1.173 340 I CB 1.889 38.911 38.000 -1.629 0.000 1.338 340 I HN 0.646 nan 8.210 nan 0.000 0.456 341 S N 6.418 121.963 115.700 -0.258 0.000 2.547 341 S HA 0.755 5.225 4.470 -0.000 0.000 0.281 341 S C -1.203 173.380 174.600 -0.028 0.000 1.118 341 S CA -0.504 57.621 58.200 -0.125 0.000 0.947 341 S CB 1.512 64.666 63.200 -0.077 0.000 1.053 341 S HN 0.563 nan 8.310 nan 0.000 0.482 342 V N 2.648 122.569 119.914 0.012 0.000 2.668 342 V HA 0.842 4.962 4.120 -0.000 0.000 0.304 342 V C -1.095 175.137 176.094 0.231 0.000 1.071 342 V CA -1.007 61.360 62.300 0.112 0.000 0.894 342 V CB 1.272 32.975 31.823 -0.201 0.000 1.008 342 V HN 0.942 nan 8.190 nan 0.000 0.425 343 N N 1.949 120.830 118.700 0.301 0.000 2.469 343 N HA 0.626 5.366 4.740 -0.000 0.000 0.286 343 N C -0.885 174.797 175.510 0.286 0.000 1.275 343 N CA -0.914 52.288 53.050 0.255 0.000 0.790 343 N CB 1.418 39.991 38.487 0.143 0.000 1.446 343 N HN 0.780 nan 8.380 nan 0.000 0.501 344 K N -0.719 119.794 120.400 0.188 0.000 4.361 344 K HA -0.258 4.062 4.320 -0.000 0.000 0.294 344 K C -1.399 175.227 176.600 0.043 0.000 0.970 344 K CA 0.214 56.568 56.287 0.111 0.000 0.913 344 K CB -1.444 31.105 32.500 0.081 0.000 1.583 344 K HN 0.617 nan 8.250 nan 0.000 0.438 345 Y N 1.992 122.219 120.300 -0.121 0.000 2.336 345 Y HA 0.375 4.925 4.550 -0.000 0.000 0.331 345 Y C 0.186 175.958 175.900 -0.214 0.000 1.211 345 Y CA -0.344 57.526 58.100 -0.383 0.000 1.346 345 Y CB 0.911 39.194 38.460 -0.295 0.000 1.271 345 Y HN 0.412 nan 8.280 nan 0.000 0.538 346 R N 3.664 123.377 120.500 -1.311 0.000 2.536 346 R HA 0.595 4.935 4.340 -0.000 0.000 0.269 346 R C -1.160 174.534 176.300 -1.010 0.000 1.113 346 R CA 0.158 55.698 56.100 -0.933 0.000 0.948 346 R CB 1.135 31.175 30.300 -0.433 0.000 1.237 346 R HN 1.135 nan 8.270 nan 0.000 0.441 347 G N 0.471 108.827 108.800 -0.741 0.000 2.356 347 G HA2 0.071 4.031 3.960 -0.000 0.000 0.266 347 G HA3 0.071 4.031 3.960 -0.000 0.000 0.266 347 G C -0.164 174.641 174.900 -0.158 0.000 1.312 347 G CA 0.016 44.881 45.100 -0.390 0.000 0.922 347 G HN 0.572 nan 8.290 nan 0.000 0.480 348 T N -2.213 112.270 114.554 -0.119 0.000 2.966 348 T HA 0.521 4.871 4.350 -0.000 0.000 0.254 348 T C 2.263 176.865 174.700 -0.163 0.000 0.961 348 T CA 1.463 63.492 62.100 -0.118 0.000 0.915 348 T CB 0.552 69.293 68.868 -0.210 0.000 1.186 348 T HN 1.594 nan 8.240 nan 0.000 0.505 349 A N 1.794 124.479 122.820 -0.225 0.000 1.969 349 A HA 0.550 4.869 4.320 -0.000 0.000 0.218 349 A C 1.521 179.219 177.584 0.189 0.000 1.169 349 A CA 0.988 52.848 52.037 -0.295 0.000 0.635 349 A CB -1.021 17.598 19.000 -0.635 0.000 0.810 349 A HN 1.560 nan 8.150 nan 0.000 0.445 350 G N -1.302 107.680 108.800 0.303 0.000 2.697 350 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.684 350 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.684 350 G C -0.501 174.409 174.900 0.016 0.000 1.274 350 G CA -0.186 45.043 45.100 0.216 0.000 0.806 350 G HN 0.585 nan 8.290 nan 0.000 0.644 351 N N 1.171 119.496 118.700 -0.625 0.000 2.671 351 N HA 0.423 5.163 4.740 -0.000 0.000 0.274 351 N C 1.592 176.977 175.510 -0.209 0.000 1.188 351 N CA 0.484 53.010 53.050 -0.873 0.000 1.065 351 N CB 0.192 37.996 38.487 -1.139 0.000 1.415 351 N HN 0.880 nan 8.380 nan 0.000 0.511 352 A N 3.889 126.672 122.820 -0.062 0.000 1.872 352 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 352 A C 2.002 179.504 177.584 -0.136 0.000 1.187 352 A CA 0.721 52.576 52.037 -0.303 0.000 0.614 352 A CB -0.318 18.014 19.000 -1.114 0.000 0.826 352 A HN 0.641 nan 8.150 nan 0.000 0.442 353 L N -1.349 119.863 121.223 -0.019 0.000 1.989 353 L HA -0.212 4.127 4.340 -0.000 0.000 0.211 353 L C 2.789 179.720 176.870 0.102 0.000 1.071 353 L CA 1.882 56.753 54.840 0.051 0.000 0.749 353 L CB -0.614 41.405 42.059 -0.067 0.000 0.890 353 L HN 0.399 nan 8.230 nan 0.000 0.431 354 M N -1.560 118.123 119.600 0.139 0.000 2.447 354 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 354 M C 0.525 176.850 176.300 0.042 0.000 1.095 354 M CA 1.086 56.450 55.300 0.107 0.000 1.125 354 M CB 0.216 32.927 32.600 0.184 0.000 1.389 354 M HN 0.146 nan 8.290 nan 0.000 0.459 355 D N -0.122 120.281 120.400 0.005 0.000 2.582 355 D HA 0.258 4.898 4.640 -0.000 0.000 0.246 355 D C 0.570 176.850 176.300 -0.034 0.000 1.334 355 D CA 0.382 54.371 54.000 -0.017 0.000 0.805 355 D CB 1.101 41.885 40.800 -0.025 0.000 1.087 355 D HN 0.358 nan 8.370 nan 0.000 0.499 356 G N 1.640 110.422 108.800 -0.031 0.000 2.645 356 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.239 356 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.239 356 G C 0.065 174.918 174.900 -0.079 0.000 1.331 356 G CA -0.335 44.735 45.100 -0.050 0.000 0.890 356 G HN 0.417 nan 8.290 nan 0.000 0.572 357 A N -0.085 122.682 122.820 -0.089 0.000 2.350 357 A HA 0.649 4.969 4.320 -0.000 0.000 0.293 357 A C 1.627 179.175 177.584 -0.059 0.000 1.231 357 A CA 1.170 53.153 52.037 -0.091 0.000 0.883 357 A CB 0.140 19.072 19.000 -0.114 0.000 1.133 357 A HN 2.314 nan 8.150 nan 0.000 0.533 358 S N 2.073 117.749 115.700 -0.039 0.000 2.571 358 S HA -0.181 4.289 4.470 -0.000 0.000 0.245 358 S C 1.169 175.760 174.600 -0.015 0.000 0.976 358 S CA 1.293 59.482 58.200 -0.018 0.000 0.954 358 S CB -0.189 63.014 63.200 0.005 0.000 0.756 358 S HN 0.855 nan 8.310 nan 0.000 0.535 359 Q N 0.330 120.114 119.800 -0.027 0.000 2.247 359 Q HA 0.384 4.723 4.340 -0.000 0.000 0.211 359 Q C 0.098 176.077 176.000 -0.034 0.000 0.861 359 Q CA -0.121 55.667 55.803 -0.025 0.000 0.949 359 Q CB -0.072 28.650 28.738 -0.027 0.000 1.115 359 Q HN 0.512 nan 8.270 nan 0.000 0.507 360 L N 1.728 122.925 121.223 -0.043 0.000 2.325 360 L HA 0.499 4.839 4.340 -0.000 0.000 0.278 360 L C -0.240 176.608 176.870 -0.036 0.000 1.023 360 L CA -0.963 53.849 54.840 -0.046 0.000 0.811 360 L CB 1.653 43.672 42.059 -0.067 0.000 1.249 360 L HN 0.012 nan 8.230 nan 0.000 0.431 361 M N 2.185 121.766 119.600 -0.032 0.000 2.084 361 M HA 0.296 4.776 4.480 -0.000 0.000 0.351 361 M C 0.975 177.260 176.300 -0.026 0.000 1.240 361 M CA -0.080 55.205 55.300 -0.025 0.000 1.083 361 M CB 0.042 32.630 32.600 -0.019 0.000 1.593 361 M HN 0.894 nan 8.290 nan 0.000 0.463 362 G N 3.700 112.486 108.800 -0.023 0.000 2.672 362 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.332 362 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.332 362 G C 0.971 175.854 174.900 -0.028 0.000 1.213 362 G CA 1.049 46.136 45.100 -0.022 0.000 0.980 362 G HN 0.691 nan 8.290 nan 0.000 0.548 363 E N 0.325 120.510 120.200 -0.025 0.000 2.070 363 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 363 E C 2.527 179.101 176.600 -0.042 0.000 1.004 363 E CA 1.793 58.176 56.400 -0.028 0.000 0.805 363 E CB -0.189 29.499 29.700 -0.019 0.000 0.744 363 E HN 0.498 nan 8.360 nan 0.000 0.451 364 N N 0.142 118.815 118.700 -0.046 0.000 2.043 364 N HA -0.216 4.524 4.740 -0.000 0.000 0.193 364 N C 1.923 177.386 175.510 -0.078 0.000 1.037 364 N CA 1.282 54.293 53.050 -0.064 0.000 0.851 364 N CB -0.399 38.053 38.487 -0.058 0.000 1.027 364 N HN 0.181 nan 8.380 nan 0.000 0.422 365 R N 0.902 121.363 120.500 -0.064 0.000 2.081 365 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 365 R C 1.990 178.248 176.300 -0.071 0.000 1.131 365 R CA 1.995 58.054 56.100 -0.068 0.000 0.960 365 R CB -0.328 29.941 30.300 -0.051 0.000 0.856 365 R HN 0.338 nan 8.270 nan 0.000 0.436 366 T N -0.054 114.464 114.554 -0.059 0.000 2.915 366 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 366 T C 1.960 176.613 174.700 -0.078 0.000 1.071 366 T CA 1.348 63.412 62.100 -0.059 0.000 1.132 366 T CB -0.276 68.567 68.868 -0.043 0.000 0.878 366 T HN 0.457 nan 8.240 nan 0.000 0.479 367 M N 2.130 121.677 119.600 -0.089 0.000 2.254 367 M HA 0.031 4.511 4.480 -0.000 0.000 0.265 367 M C 2.318 178.526 176.300 -0.153 0.000 1.066 367 M CA 1.836 57.071 55.300 -0.108 0.000 1.123 367 M CB -1.384 31.149 32.600 -0.112 0.000 1.388 367 M HN 0.277 nan 8.290 nan 0.000 0.425 368 T N -0.424 114.037 114.554 -0.155 0.000 3.163 368 T HA 0.233 4.583 4.350 -0.000 0.000 0.260 368 T C 0.794 175.384 174.700 -0.183 0.000 1.156 368 T CA -0.157 61.835 62.100 -0.179 0.000 1.072 368 T CB -0.699 68.074 68.868 -0.157 0.000 0.937 368 T HN 0.382 nan 8.240 nan 0.000 0.528 369 I N 1.796 122.272 120.570 -0.157 0.000 2.634 369 I HA 0.113 4.283 4.170 -0.000 0.000 0.284 369 I C 1.499 177.467 176.117 -0.248 0.000 1.124 369 I CA -0.206 61.031 61.300 -0.105 0.000 1.417 369 I CB 0.648 38.608 38.000 -0.066 0.000 1.396 369 I HN 0.316 nan 8.210 nan 0.000 0.571 370 H N 2.953 122.007 119.070 -0.027 0.000 2.604 370 H HA 0.084 4.640 4.556 -0.000 0.000 0.273 370 H C 0.438 175.705 175.328 -0.101 0.000 0.971 370 H CA -0.050 55.978 56.048 -0.033 0.000 1.249 370 H CB 0.335 30.100 29.762 0.004 0.000 1.449 370 H HN 0.523 nan 8.280 nan 0.000 0.512 371 N N 0.497 119.190 118.700 -0.011 0.000 2.454 371 N HA 0.040 4.780 4.740 -0.000 0.000 0.260 371 N C 1.040 176.495 175.510 -0.092 0.000 1.218 371 N CA 1.445 54.455 53.050 -0.067 0.000 0.904 371 N CB 0.340 38.813 38.487 -0.024 0.000 1.065 371 N HN 0.544 nan 8.380 nan 0.000 0.462 372 G N 2.015 110.742 108.800 -0.122 0.000 2.141 372 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.242 372 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.242 372 G C -0.082 174.708 174.900 -0.183 0.000 0.982 372 G CA 0.004 45.030 45.100 -0.122 0.000 0.662 372 G HN 0.464 nan 8.290 nan 0.000 0.527 373 M N -0.466 119.046 119.600 -0.146 0.000 2.471 373 M HA 0.736 5.216 4.480 -0.000 0.000 0.309 373 M C 0.520 176.910 176.300 0.149 0.000 1.186 373 M CA -1.252 53.977 55.300 -0.117 0.000 1.008 373 M CB 0.612 33.201 32.600 -0.019 0.000 1.551 373 M HN -0.034 nan 8.290 nan 0.000 0.477 374 F N 0.315 120.437 119.950 0.288 0.000 2.375 374 F HA 0.439 4.965 4.527 -0.000 0.000 0.317 374 F C 0.065 176.175 175.800 0.517 0.000 1.124 374 F CA -0.923 57.330 58.000 0.422 0.000 1.050 374 F CB 0.212 39.402 39.000 0.317 0.000 1.314 374 F HN 0.273 nan 8.300 nan 0.000 0.511 375 F N 0.885 121.209 119.950 0.625 0.000 2.404 375 F HA 0.572 5.099 4.527 -0.000 0.000 0.339 375 F C -0.246 175.784 175.800 0.382 0.000 1.105 375 F CA -0.730 57.344 58.000 0.123 0.000 1.087 375 F CB 0.703 39.664 39.000 -0.066 0.000 1.143 375 F HN 0.357 nan 8.300 nan 0.000 0.491 376 S N 2.419 118.437 115.700 0.530 0.000 2.595 376 S HA 0.835 5.305 4.470 -0.000 0.000 0.281 376 S C -0.518 174.397 174.600 0.525 0.000 1.117 376 S CA -0.767 57.801 58.200 0.614 0.000 0.873 376 S CB 1.844 65.304 63.200 0.433 0.000 1.108 376 S HN 0.767 nan 8.310 nan 0.000 0.477 377 T N -1.441 113.416 114.554 0.505 0.000 2.742 377 T HA 0.496 4.846 4.350 -0.000 0.000 0.282 377 T C 0.426 175.311 174.700 0.310 0.000 1.025 377 T CA -0.764 61.553 62.100 0.361 0.000 1.020 377 T CB 0.209 69.284 68.868 0.344 0.000 1.317 377 T HN 0.722 nan 8.240 nan 0.000 0.538 378 Y N 0.459 120.907 120.300 0.247 0.000 2.616 378 Y HA 0.200 4.750 4.550 -0.000 0.000 0.296 378 Y C 0.993 176.983 175.900 0.150 0.000 1.154 378 Y CA 0.520 58.723 58.100 0.172 0.000 1.325 378 Y CB -0.710 37.836 38.460 0.142 0.000 1.007 378 Y HN 0.642 nan 8.280 nan 0.000 0.542 379 D N -0.131 120.395 120.400 0.211 0.000 2.501 379 D HA 0.177 4.816 4.640 -0.000 0.000 0.224 379 D C 0.065 176.438 176.300 0.122 0.000 1.202 379 D CA -0.254 53.858 54.000 0.186 0.000 0.829 379 D CB 0.065 40.918 40.800 0.087 0.000 1.023 379 D HN 0.233 nan 8.370 nan 0.000 0.499 380 R N 1.185 121.779 120.500 0.157 0.000 2.924 380 R HA 0.120 4.460 4.340 -0.000 0.000 0.233 380 R C -1.489 174.891 176.300 0.133 0.000 1.685 380 R CA -0.423 55.710 56.100 0.055 0.000 1.462 380 R CB -0.485 29.801 30.300 -0.024 0.000 1.542 380 R HN -0.152 nan 8.270 nan 0.000 0.667 381 D N 0.905 121.377 120.400 0.121 0.000 2.412 381 D HA 0.029 4.669 4.640 -0.000 0.000 0.257 381 D C -0.354 176.046 176.300 0.167 0.000 1.217 381 D CA 0.664 54.759 54.000 0.159 0.000 0.897 381 D CB 0.758 41.627 40.800 0.116 0.000 1.132 381 D HN 0.419 nan 8.370 nan 0.000 0.493 382 N N 1.995 120.854 118.700 0.266 0.000 2.036 382 N HA 0.026 4.766 4.740 -0.000 0.000 0.228 382 N C -0.725 175.023 175.510 0.396 0.000 1.368 382 N CA -0.347 52.916 53.050 0.356 0.000 0.846 382 N CB 0.365 39.102 38.487 0.415 0.000 1.145 382 N HN 0.506 nan 8.380 nan 0.000 0.502 383 D N -0.885 119.710 120.400 0.324 0.000 2.278 383 D HA 0.161 4.801 4.640 -0.000 0.000 0.240 383 D C 1.297 177.735 176.300 0.230 0.000 1.347 383 D CA -0.017 54.162 54.000 0.298 0.000 0.945 383 D CB 0.245 41.232 40.800 0.312 0.000 1.175 383 D HN 0.025 nan 8.370 nan 0.000 0.519 384 G N -1.786 107.125 108.800 0.184 0.000 3.820 384 G HA2 0.106 4.066 3.960 -0.000 0.000 0.293 384 G HA3 0.106 4.066 3.960 -0.000 0.000 0.293 384 G C -0.882 174.154 174.900 0.227 0.000 1.152 384 G CA -0.682 44.497 45.100 0.133 0.000 0.921 384 G HN 0.430 nan 8.290 nan 0.000 0.544 385 W N 1.943 123.263 121.300 0.033 0.000 1.788 385 W HA 0.475 5.135 4.660 -0.000 0.000 0.318 385 W C -0.174 176.359 176.519 0.023 0.000 0.785 385 W CA -2.202 55.154 57.345 0.019 0.000 2.625 385 W CB -0.110 29.357 29.460 0.011 0.000 2.210 385 W HN -0.107 nan 8.180 nan 0.000 0.591 386 L N 4.331 125.643 121.223 0.149 0.000 2.667 386 L HA 0.076 4.416 4.340 -0.000 0.000 0.278 386 L C 0.531 177.350 176.870 -0.085 0.000 1.217 386 L CA 1.926 56.786 54.840 0.033 0.000 0.935 386 L CB -0.563 41.526 42.059 0.051 0.000 1.193 386 L HN 0.440 nan 8.230 nan 0.000 0.493 387 T N 0.137 114.600 114.554 -0.151 0.000 2.665 387 T HA 0.368 4.718 4.350 -0.000 0.000 0.303 387 T C 0.791 175.400 174.700 -0.151 0.000 1.334 387 T CA -0.070 61.902 62.100 -0.213 0.000 1.011 387 T CB 1.142 69.747 68.868 -0.439 0.000 1.573 387 T HN 0.475 nan 8.240 nan 0.000 0.492 388 S N -0.456 115.157 115.700 -0.146 0.000 2.371 388 S HA 0.120 4.590 4.470 -0.000 0.000 0.219 388 S C 0.630 175.165 174.600 -0.108 0.000 1.040 388 S CA 0.532 58.672 58.200 -0.101 0.000 0.958 388 S CB -0.702 62.450 63.200 -0.080 0.000 0.860 388 S HN 0.822 nan 8.310 nan 0.000 0.487 389 D N 4.165 124.479 120.400 -0.143 0.000 2.401 389 D HA 0.189 4.829 4.640 -0.000 0.000 0.254 389 D C -1.428 174.789 176.300 -0.139 0.000 1.192 389 D CA -1.900 52.022 54.000 -0.130 0.000 0.885 389 D CB 1.426 42.139 40.800 -0.144 0.000 1.147 389 D HN 0.148 nan 8.370 nan 0.000 0.478 390 P HA -0.048 nan 4.420 nan 0.000 0.236 390 P C 1.323 178.590 177.300 -0.055 0.000 1.177 390 P CA 0.199 63.265 63.100 -0.056 0.000 0.773 390 P CB 0.557 32.243 31.700 -0.023 0.000 0.878 391 R N 1.103 121.561 120.500 -0.070 0.000 2.066 391 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 391 R C 0.814 177.058 176.300 -0.093 0.000 1.131 391 R CA 0.997 57.060 56.100 -0.062 0.000 0.955 391 R CB -0.188 30.086 30.300 -0.043 0.000 0.851 391 R HN 0.167 nan 8.270 nan 0.000 0.432 392 K N 2.165 122.462 120.400 -0.171 0.000 2.167 392 K HA 0.068 4.388 4.320 -0.000 0.000 0.275 392 K C -0.464 175.994 176.600 -0.237 0.000 1.103 392 K CA 0.349 56.459 56.287 -0.294 0.000 0.963 392 K CB 0.673 32.734 32.500 -0.731 0.000 1.243 392 K HN 0.182 nan 8.250 nan 0.000 0.407 393 Q N 0.889 120.750 119.800 0.101 0.000 2.359 393 Q HA 0.171 4.511 4.340 -0.000 0.000 0.274 393 Q C 0.242 176.395 176.000 0.254 0.000 1.074 393 Q CA -0.716 55.212 55.803 0.209 0.000 0.810 393 Q CB 1.961 30.762 28.738 0.105 0.000 1.342 393 Q HN 0.594 nan 8.270 nan 0.000 0.427 394 c N 0.321 119.034 118.600 0.189 0.000 2.440 394 c HA -0.091 4.479 4.570 -0.000 0.000 0.278 394 c C 2.535 176.309 174.090 -0.526 0.000 1.295 394 c CA 0.933 57.121 56.329 -0.235 0.000 1.738 394 c CB -0.288 41.986 42.510 -0.394 0.000 1.987 394 c HN 0.839 nan 8.230 nan 0.000 0.492 395 S N 0.297 115.851 115.700 -0.243 0.000 2.383 395 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 395 S C 2.037 176.689 174.600 0.087 0.000 1.026 395 S CA 1.087 59.273 58.200 -0.024 0.000 0.981 395 S CB -0.105 63.247 63.200 0.254 0.000 0.818 395 S HN 0.569 nan 8.310 nan 0.000 0.472 396 K N 1.464 121.905 120.400 0.068 0.000 1.991 396 K HA -0.036 4.284 4.320 -0.000 0.000 0.212 396 K C 0.936 177.514 176.600 -0.036 0.000 1.049 396 K CA 1.194 57.489 56.287 0.013 0.000 0.932 396 K CB -0.567 31.864 32.500 -0.116 0.000 0.717 396 K HN 0.527 nan 8.250 nan 0.000 0.441 397 E N 0.520 120.647 120.200 -0.121 0.000 2.622 397 E HA 0.030 4.380 4.350 -0.000 0.000 0.255 397 E C -0.139 176.491 176.600 0.050 0.000 1.313 397 E CA -0.276 56.128 56.400 0.007 0.000 1.011 397 E CB 0.280 29.985 29.700 0.009 0.000 1.173 397 E HN 0.073 nan 8.360 nan 0.000 0.601 398 D N -0.627 119.847 120.400 0.122 0.000 3.043 398 D HA -0.203 4.437 4.640 -0.000 0.000 0.215 398 D C 0.363 176.728 176.300 0.108 0.000 1.165 398 D CA 1.476 55.527 54.000 0.084 0.000 0.953 398 D CB -1.494 39.294 40.800 -0.020 0.000 1.115 398 D HN 0.735 nan 8.370 nan 0.000 0.392 399 G N -0.432 108.462 108.800 0.157 0.000 3.796 399 G HA2 0.317 4.276 3.960 -0.000 0.000 0.331 399 G HA3 0.317 4.276 3.960 -0.000 0.000 0.331 399 G C 0.735 175.798 174.900 0.271 0.000 1.112 399 G CA 0.723 45.951 45.100 0.213 0.000 1.292 399 G HN 1.408 nan 8.290 nan 0.000 0.539 400 G N -0.258 108.741 108.800 0.331 0.000 2.755 400 G HA2 0.461 4.421 3.960 -0.000 0.000 0.686 400 G HA3 0.461 4.421 3.960 -0.000 0.000 0.686 400 G C 0.659 175.743 174.900 0.307 0.000 1.427 400 G CA 0.348 45.679 45.100 0.386 0.000 0.873 400 G HN 2.462 nan 8.290 nan 0.000 0.580 401 G N -0.262 108.528 108.800 -0.016 0.000 2.390 401 G HA2 0.611 4.571 3.960 -0.000 0.000 0.270 401 G HA3 0.611 4.571 3.960 -0.000 0.000 0.270 401 G C -0.093 174.181 174.900 -1.043 0.000 1.211 401 G CA 0.429 45.188 45.100 -0.569 0.000 0.842 401 G HN 1.494 nan 8.290 nan 0.000 0.519 402 W N 2.533 122.809 121.300 -1.707 0.000 2.882 402 W HA 0.246 4.906 4.660 -0.000 0.000 0.382 402 W C -1.345 174.223 176.519 -1.586 0.000 1.143 402 W CA -1.191 54.998 57.345 -1.925 0.000 1.155 402 W CB 0.854 29.456 29.460 -1.429 0.000 1.466 402 W HN 0.442 nan 8.180 nan 0.000 0.570 403 W N 4.440 124.865 121.300 -1.458 0.000 1.438 403 W HA 0.166 4.826 4.660 -0.000 0.000 0.455 403 W C -0.458 175.848 176.519 -0.356 0.000 0.656 403 W CA -0.350 56.549 57.345 -0.743 0.000 2.049 403 W CB -1.228 27.828 29.460 -0.673 0.000 1.683 403 W HN 0.081 nan 8.180 nan 0.000 0.228 404 Y N 1.465 121.821 120.300 0.093 0.000 2.279 404 Y HA 0.025 4.575 4.550 -0.000 0.000 0.350 404 Y C 1.283 177.187 175.900 0.007 0.000 1.288 404 Y CA 0.634 58.825 58.100 0.152 0.000 1.547 404 Y CB 0.402 38.957 38.460 0.157 0.000 1.381 404 Y HN 0.172 nan 8.280 nan 0.000 0.630 405 N N 0.738 119.532 118.700 0.158 0.000 4.101 405 N HA -0.030 4.710 4.740 -0.000 0.000 0.182 405 N C -0.905 174.567 175.510 -0.063 0.000 1.306 405 N CA -0.604 52.446 53.050 -0.001 0.000 0.883 405 N CB 0.236 38.636 38.487 -0.145 0.000 1.686 405 N HN 0.676 nan 8.380 nan 0.000 0.801 406 R N 1.842 122.297 120.500 -0.076 0.000 2.968 406 R HA -0.253 4.087 4.340 -0.000 0.000 0.225 406 R C -0.345 175.755 176.300 -0.333 0.000 0.838 406 R CA 1.547 57.456 56.100 -0.318 0.000 0.569 406 R CB -1.726 28.422 30.300 -0.255 0.000 1.082 406 R HN 0.662 nan 8.270 nan 0.000 0.496 407 c N -1.737 116.721 118.600 -0.235 0.000 2.904 407 c HA 0.299 4.869 4.570 -0.000 0.000 0.524 407 c C 0.155 174.409 174.090 0.275 0.000 1.313 407 c CA 0.423 56.732 56.329 -0.033 0.000 2.614 407 c CB 0.394 42.839 42.510 -0.108 0.000 3.335 407 c HN 0.866 nan 8.230 nan 0.000 0.519 408 H N -1.742 117.405 119.070 0.128 0.000 2.950 408 H HA 0.547 5.103 4.556 -0.000 0.000 0.307 408 H C -0.466 175.001 175.328 0.232 0.000 1.403 408 H CA 0.274 56.538 56.048 0.360 0.000 1.145 408 H CB 1.116 31.203 29.762 0.543 0.000 1.844 408 H HN -0.016 nan 8.280 nan 0.000 0.515 409 A N 0.502 123.490 122.820 0.280 0.000 2.242 409 A HA 0.656 4.976 4.320 -0.000 0.000 0.205 409 A C 0.379 177.883 177.584 -0.134 0.000 1.353 409 A CA 0.586 52.564 52.037 -0.099 0.000 1.005 409 A CB 0.314 19.276 19.000 -0.063 0.000 1.127 409 A HN 1.066 nan 8.150 nan 0.000 0.498 410 A N 0.381 123.148 122.820 -0.089 0.000 2.357 410 A HA 0.617 4.937 4.320 -0.000 0.000 0.295 410 A C -0.905 176.448 177.584 -0.386 0.000 1.121 410 A CA -0.466 51.302 52.037 -0.449 0.000 0.742 410 A CB 0.468 18.773 19.000 -1.159 0.000 1.181 410 A HN 0.037 nan 8.150 nan 0.000 0.454 411 N N 2.898 121.366 118.700 -0.387 0.000 2.908 411 N HA 0.351 5.091 4.740 -0.000 0.000 0.316 411 N C -2.991 172.126 175.510 -0.655 0.000 1.619 411 N CA -1.865 50.731 53.050 -0.758 0.000 1.045 411 N CB 0.581 38.575 38.487 -0.822 0.000 1.357 411 N HN 0.298 nan 8.380 nan 0.000 0.501 412 P HA 0.293 nan 4.420 nan 0.000 0.272 412 P C -0.019 176.944 177.300 -0.562 0.000 1.230 412 P CA 0.047 62.838 63.100 -0.516 0.000 0.788 412 P CB 0.583 32.015 31.700 -0.446 0.000 0.949 413 N N -2.209 116.333 118.700 -0.263 0.000 2.984 413 N HA -0.133 4.607 4.740 -0.000 0.000 0.227 413 N C 0.871 176.376 175.510 -0.007 0.000 0.903 413 N CA 1.644 54.679 53.050 -0.025 0.000 0.995 413 N CB -2.137 36.418 38.487 0.113 0.000 1.065 413 N HN 0.599 nan 8.380 nan 0.000 0.585 414 G N -0.060 108.662 108.800 -0.130 0.000 2.467 414 G HA2 0.265 4.225 3.960 -0.000 0.000 0.243 414 G HA3 0.265 4.225 3.960 -0.000 0.000 0.243 414 G C -0.029 174.889 174.900 0.030 0.000 1.521 414 G CA -0.177 44.900 45.100 -0.038 0.000 1.055 414 G HN 0.151 nan 8.290 nan 0.000 0.553 415 R N -0.703 119.821 120.500 0.041 0.000 2.295 415 R HA 0.153 4.493 4.340 -0.000 0.000 0.324 415 R C -1.348 174.918 176.300 -0.056 0.000 0.968 415 R CA -0.618 55.476 56.100 -0.010 0.000 0.837 415 R CB 1.490 31.739 30.300 -0.085 0.000 1.133 415 R HN 0.501 nan 8.270 nan 0.000 0.450 416 Y N 3.699 123.919 120.300 -0.133 0.000 2.784 416 Y HA -0.053 4.497 4.550 -0.000 0.000 0.355 416 Y C -0.720 175.112 175.900 -0.114 0.000 1.198 416 Y CA 0.385 58.443 58.100 -0.071 0.000 1.588 416 Y CB -0.121 38.323 38.460 -0.027 0.000 1.220 416 Y HN 0.385 nan 8.280 nan 0.000 0.517 417 Y N 4.946 124.978 120.300 -0.446 0.000 2.326 417 Y HA 0.084 4.634 4.550 -0.000 0.000 0.337 417 Y C 0.136 175.786 175.900 -0.417 0.000 1.023 417 Y CA -0.854 57.035 58.100 -0.352 0.000 1.143 417 Y CB 0.477 38.642 38.460 -0.491 0.000 1.183 417 Y HN 0.587 nan 8.280 nan 0.000 0.485 418 W N 4.079 125.269 121.300 -0.185 0.000 2.253 418 W HA 0.338 4.998 4.660 -0.000 0.000 0.322 418 W C 0.749 176.801 176.519 -0.778 0.000 1.342 418 W CA 1.176 58.319 57.345 -0.337 0.000 1.218 418 W CB 0.883 30.258 29.460 -0.142 0.000 1.205 418 W HN 0.847 nan 8.180 nan 0.000 0.551 419 G N 2.964 110.316 108.800 -2.414 0.000 2.175 419 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.244 419 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.244 419 G C 0.900 174.775 174.900 -1.708 0.000 0.982 419 G CA 0.632 44.588 45.100 -1.907 0.000 0.641 419 G HN 1.782 nan 8.290 nan 0.000 0.527 420 G N -0.469 107.375 108.800 -1.592 0.000 5.347 420 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.299 420 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.299 420 G C 0.370 174.798 174.900 -0.787 0.000 1.492 420 G CA 0.859 45.293 45.100 -1.111 0.000 0.991 420 G HN 1.263 nan 8.290 nan 0.000 0.749 421 Q N 1.800 121.271 119.800 -0.550 0.000 2.337 421 Q HA 0.504 4.844 4.340 -0.000 0.000 0.270 421 Q C 0.011 175.992 176.000 -0.031 0.000 1.002 421 Q CA 0.729 56.421 55.803 -0.185 0.000 0.888 421 Q CB 0.908 29.595 28.738 -0.084 0.000 1.222 421 Q HN 0.816 nan 8.270 nan 0.000 0.400 422 Y N -1.406 118.782 120.300 -0.186 0.000 2.876 422 Y HA 0.784 5.334 4.550 -0.000 0.000 0.317 422 Y C -0.361 175.468 175.900 -0.118 0.000 1.369 422 Y CA -1.131 56.838 58.100 -0.217 0.000 1.101 422 Y CB 0.759 38.853 38.460 -0.610 0.000 1.346 422 Y HN 0.523 nan 8.280 nan 0.000 0.505 423 T N -3.034 111.415 114.554 -0.175 0.000 2.816 423 T HA 0.203 4.553 4.350 -0.000 0.000 0.299 423 T C 0.203 174.610 174.700 -0.487 0.000 1.230 423 T CA -0.451 61.365 62.100 -0.473 0.000 1.007 423 T CB 0.941 69.587 68.868 -0.369 0.000 1.289 423 T HN 1.259 nan 8.240 nan 0.000 0.508 424 W N 1.929 122.701 121.300 -0.880 0.000 2.342 424 W HA -0.111 4.549 4.660 -0.000 0.000 0.297 424 W C 0.483 176.902 176.519 -0.166 0.000 1.213 424 W CA 2.162 59.182 57.345 -0.542 0.000 1.251 424 W CB -1.272 27.869 29.460 -0.532 0.000 1.136 424 W HN 0.769 nan 8.180 nan 0.000 0.526 425 D N 0.223 119.864 120.400 -1.265 0.000 2.349 425 D HA -0.082 4.558 4.640 -0.000 0.000 0.224 425 D C 1.943 177.982 176.300 -0.436 0.000 1.029 425 D CA 0.691 54.039 54.000 -1.087 0.000 0.879 425 D CB -0.890 39.136 40.800 -1.291 0.000 0.906 425 D HN 0.257 nan 8.370 nan 0.000 0.528 426 M N 0.251 119.715 119.600 -0.227 0.000 2.486 426 M HA 0.200 4.680 4.480 -0.000 0.000 0.264 426 M C 0.953 177.344 176.300 0.151 0.000 1.125 426 M CA 0.143 55.446 55.300 0.005 0.000 1.144 426 M CB 0.330 33.010 32.600 0.134 0.000 1.353 426 M HN -0.022 nan 8.290 nan 0.000 0.466 427 A N 0.788 123.733 122.820 0.208 0.000 2.440 427 A HA 0.076 4.395 4.320 -0.000 0.000 0.251 427 A C 1.102 178.771 177.584 0.142 0.000 1.089 427 A CA -0.133 52.088 52.037 0.307 0.000 0.779 427 A CB 0.332 19.594 19.000 0.437 0.000 1.022 427 A HN 0.360 nan 8.150 nan 0.000 0.492 428 K N 0.386 120.834 120.400 0.080 0.000 2.103 428 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 428 K C 0.253 176.717 176.600 -0.227 0.000 1.048 428 K CA 1.618 57.834 56.287 -0.118 0.000 0.930 428 K CB -0.118 32.256 32.500 -0.209 0.000 0.716 428 K HN 0.864 nan 8.250 nan 0.000 0.444 429 H N -1.435 117.726 119.070 0.151 0.000 2.467 429 H HA 0.161 4.717 4.556 -0.000 0.000 0.275 429 H C 0.799 176.253 175.328 0.210 0.000 1.131 429 H CA 0.448 56.590 56.048 0.157 0.000 0.989 429 H CB 0.894 30.744 29.762 0.148 0.000 1.696 429 H HN 0.505 nan 8.280 nan 0.000 0.574 430 G N 1.934 110.914 108.800 0.301 0.000 2.216 430 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.269 430 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.269 430 G C 0.916 176.080 174.900 0.440 0.000 0.981 430 G CA 1.398 46.723 45.100 0.375 0.000 0.658 430 G HN 0.609 nan 8.290 nan 0.000 0.539 431 T N -1.712 113.094 114.554 0.419 0.000 2.936 431 T HA 0.511 4.860 4.350 -0.000 0.000 0.282 431 T C 0.233 175.230 174.700 0.495 0.000 1.003 431 T CA 0.195 62.540 62.100 0.408 0.000 1.005 431 T CB 1.710 70.734 68.868 0.261 0.000 1.097 431 T HN 0.320 nan 8.240 nan 0.000 0.532 432 D N 1.280 121.882 120.400 0.336 0.000 2.688 432 D HA 0.150 4.790 4.640 -0.000 0.000 0.228 432 D C -0.415 176.061 176.300 0.294 0.000 1.116 432 D CA -0.556 53.563 54.000 0.199 0.000 1.023 432 D CB -0.843 39.562 40.800 -0.659 0.000 1.100 432 D HN 0.658 nan 8.370 nan 0.000 0.487 433 D N -0.030 120.586 120.400 0.359 0.000 2.360 433 D HA 0.522 5.161 4.640 -0.000 0.000 0.242 433 D C 0.976 177.403 176.300 0.212 0.000 1.184 433 D CA -0.417 53.722 54.000 0.231 0.000 0.930 433 D CB 0.722 41.679 40.800 0.261 0.000 1.161 433 D HN 0.483 nan 8.370 nan 0.000 0.447 434 G N -1.656 107.200 108.800 0.093 0.000 2.453 434 G HA2 0.172 4.132 3.960 -0.000 0.000 0.665 434 G HA3 0.172 4.132 3.960 -0.000 0.000 0.665 434 G C -0.886 174.009 174.900 -0.008 0.000 1.411 434 G CA -0.715 44.408 45.100 0.039 0.000 0.889 434 G HN 0.654 nan 8.290 nan 0.000 0.651 435 V N 1.270 121.180 119.914 -0.007 0.000 2.399 435 V HA 0.348 4.468 4.120 -0.000 0.000 0.245 435 V C 1.264 177.419 176.094 0.101 0.000 1.089 435 V CA 0.571 62.872 62.300 0.000 0.000 1.196 435 V CB -0.529 31.303 31.823 0.016 0.000 1.221 435 V HN 1.599 nan 8.190 nan 0.000 0.482 436 V N 1.190 121.159 119.914 0.092 0.000 2.864 436 V HA 0.697 4.817 4.120 -0.000 0.000 0.314 436 V C -0.833 175.427 176.094 0.277 0.000 1.073 436 V CA -0.873 61.553 62.300 0.209 0.000 0.956 436 V CB 2.698 34.633 31.823 0.188 0.000 1.023 436 V HN 0.764 nan 8.190 nan 0.000 0.435 437 W N 5.503 126.871 121.300 0.113 0.000 2.162 437 W HA 0.389 5.049 4.660 -0.000 0.000 0.292 437 W C 0.601 177.186 176.519 0.111 0.000 0.998 437 W CA -0.689 56.723 57.345 0.111 0.000 1.570 437 W CB 1.774 31.322 29.460 0.146 0.000 1.644 437 W HN 0.804 nan 8.180 nan 0.000 0.360 438 M N 0.993 120.607 119.600 0.024 0.000 2.195 438 M HA -0.356 4.123 4.480 -0.000 0.000 0.254 438 M C 1.625 177.958 176.300 0.055 0.000 1.083 438 M CA 1.933 57.227 55.300 -0.010 0.000 1.069 438 M CB -0.419 32.111 32.600 -0.117 0.000 1.364 438 M HN 0.240 nan 8.290 nan 0.000 0.403 439 N N -0.911 117.844 118.700 0.092 0.000 2.223 439 N HA -0.185 4.555 4.740 -0.000 0.000 0.185 439 N C 1.378 177.088 175.510 0.333 0.000 1.016 439 N CA 1.453 54.614 53.050 0.185 0.000 0.863 439 N CB -0.146 38.459 38.487 0.197 0.000 0.983 439 N HN 0.524 nan 8.380 nan 0.000 0.429 440 W N 1.684 123.106 121.300 0.203 0.000 2.783 440 W HA 0.170 4.830 4.660 -0.000 0.000 0.287 440 W C 1.095 177.608 176.519 -0.011 0.000 1.085 440 W CA 0.915 58.316 57.345 0.093 0.000 1.646 440 W CB 0.067 29.577 29.460 0.083 0.000 1.135 440 W HN -0.264 nan 8.180 nan 0.000 0.548 441 K N 0.560 120.926 120.400 -0.057 0.000 2.478 441 K HA 0.393 4.713 4.320 -0.000 0.000 0.205 441 K C 0.580 177.096 176.600 -0.140 0.000 1.033 441 K CA 0.630 56.687 56.287 -0.384 0.000 1.091 441 K CB 0.473 32.441 32.500 -0.887 0.000 0.844 441 K HN 0.243 nan 8.250 nan 0.000 0.507 442 G N 1.207 109.984 108.800 -0.038 0.000 2.741 442 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.222 442 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.222 442 G C 0.690 175.519 174.900 -0.119 0.000 1.364 442 G CA -0.036 45.022 45.100 -0.070 0.000 0.866 442 G HN 0.077 nan 8.290 nan 0.000 0.555 443 S N -0.676 114.817 115.700 -0.346 0.000 2.345 443 S HA -0.030 4.440 4.470 -0.000 0.000 0.219 443 S C 1.393 175.501 174.600 -0.819 0.000 1.031 443 S CA 2.130 59.927 58.200 -0.672 0.000 0.984 443 S CB -0.219 62.267 63.200 -1.191 0.000 0.874 443 S HN 0.502 nan 8.310 nan 0.000 0.451 444 W N 1.110 122.259 121.300 -0.252 0.000 2.979 444 W HA 0.345 5.005 4.660 -0.000 0.000 0.425 444 W C -0.305 176.003 176.519 -0.351 0.000 0.884 444 W CA -0.598 56.321 57.345 -0.711 0.000 2.044 444 W CB -0.394 28.748 29.460 -0.531 0.000 0.872 444 W HN 0.193 nan 8.180 nan 0.000 0.759 445 Y N 0.969 121.280 120.300 0.018 0.000 2.332 445 Y HA 0.375 4.925 4.550 -0.000 0.000 0.325 445 Y C -0.469 175.592 175.900 0.268 0.000 1.054 445 Y CA -1.557 56.645 58.100 0.171 0.000 1.119 445 Y CB 1.334 39.810 38.460 0.027 0.000 1.168 445 Y HN -0.226 nan 8.280 nan 0.000 0.439 446 S N 7.295 123.049 115.700 0.090 0.000 2.438 446 S HA 0.538 5.008 4.470 -0.000 0.000 0.293 446 S C -0.118 174.545 174.600 0.105 0.000 1.141 446 S CA -0.847 57.388 58.200 0.060 0.000 1.080 446 S CB 0.109 63.225 63.200 -0.140 0.000 0.978 446 S HN 0.637 nan 8.310 nan 0.000 0.479 447 M N 3.788 123.509 119.600 0.202 0.000 2.219 447 M HA 0.209 4.689 4.480 -0.000 0.000 0.307 447 M C 1.569 177.826 176.300 -0.072 0.000 1.116 447 M CA 0.359 55.767 55.300 0.180 0.000 1.181 447 M CB -0.103 32.595 32.600 0.164 0.000 1.410 447 M HN 0.811 nan 8.290 nan 0.000 0.454 448 R N 0.290 120.557 120.500 -0.387 0.000 2.237 448 R HA 0.138 4.478 4.340 -0.000 0.000 0.195 448 R C -0.276 175.871 176.300 -0.256 0.000 0.956 448 R CA 0.759 56.400 56.100 -0.764 0.000 1.029 448 R CB 0.710 29.967 30.300 -1.738 0.000 0.972 448 R HN 0.543 nan 8.270 nan 0.000 0.493 449 K N 0.669 120.965 120.400 -0.173 0.000 2.553 449 K HA 0.270 4.590 4.320 -0.000 0.000 0.250 449 K C -1.728 174.819 176.600 -0.088 0.000 0.953 449 K CA -0.692 55.525 56.287 -0.117 0.000 0.800 449 K CB 2.258 34.662 32.500 -0.159 0.000 1.243 449 K HN -0.110 nan 8.250 nan 0.000 0.435 450 M N 1.899 121.447 119.600 -0.086 0.000 2.277 450 M HA 0.355 4.835 4.480 -0.000 0.000 0.282 450 M C -1.784 174.450 176.300 -0.108 0.000 1.074 450 M CA -0.107 55.134 55.300 -0.097 0.000 0.954 450 M CB 2.167 34.739 32.600 -0.048 0.000 1.672 450 M HN 0.593 nan 8.290 nan 0.000 0.471 451 S N 4.518 120.138 115.700 -0.133 0.000 2.556 451 S HA 0.867 5.337 4.470 -0.000 0.000 0.271 451 S C -1.178 173.348 174.600 -0.122 0.000 1.135 451 S CA -0.947 57.177 58.200 -0.127 0.000 0.858 451 S CB 1.670 64.774 63.200 -0.160 0.000 1.114 451 S HN 0.806 nan 8.310 nan 0.000 0.468 452 M N 2.415 121.964 119.600 -0.086 0.000 2.134 452 M HA 0.466 4.946 4.480 -0.000 0.000 0.310 452 M C -0.959 175.295 176.300 -0.076 0.000 0.966 452 M CA -0.301 54.954 55.300 -0.075 0.000 0.922 452 M CB 1.944 34.558 32.600 0.024 0.000 1.537 452 M HN 0.654 nan 8.290 nan 0.000 0.424 453 K N 4.361 124.702 120.400 -0.097 0.000 2.259 453 K HA 0.857 5.177 4.320 -0.000 0.000 0.249 453 K C -0.909 175.847 176.600 0.261 0.000 0.942 453 K CA -0.850 55.472 56.287 0.058 0.000 0.816 453 K CB 2.389 34.863 32.500 -0.044 0.000 1.155 453 K HN 0.679 nan 8.250 nan 0.000 0.428 454 I N -1.790 119.041 120.570 0.436 0.000 2.689 454 I HA 0.658 4.828 4.170 -0.000 0.000 0.299 454 I C -0.954 175.356 176.117 0.322 0.000 1.059 454 I CA -1.005 60.569 61.300 0.458 0.000 1.055 454 I CB 2.265 40.461 38.000 0.327 0.000 1.243 454 I HN 0.585 nan 8.210 nan 0.000 0.425 455 R N 5.011 125.553 120.500 0.071 0.000 2.626 455 R HA 0.577 4.916 4.340 -0.000 0.000 0.274 455 R C -3.071 173.169 176.300 -0.100 0.000 1.031 455 R CA -1.593 54.337 56.100 -0.282 0.000 0.898 455 R CB 2.957 32.603 30.300 -1.089 0.000 1.222 455 R HN 0.503 nan 8.270 nan 0.000 0.455 456 P HA 0.110 nan 4.420 nan 0.000 0.286 456 P C -0.138 177.226 177.300 0.106 0.000 1.269 456 P CA 0.087 63.211 63.100 0.041 0.000 0.787 456 P CB 0.485 32.201 31.700 0.026 0.000 0.920 457 F N 0.000 119.931 119.950 -0.032 0.000 2.286 457 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 457 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 457 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 457 F HN 0.000 nan 8.300 nan 0.000 0.574