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 3iuy_1_A DATA FIRST_RESID 212 DATA SEQUENCE MTCDDLKSGE KRLIPKPTCR FKDAFQQYPD LLKSIIRVGI LKPTPIQSQA DATA SEQUENCE WPIILQGIDL IVVAQTGTGK TLSYLMPGFI HLDXXXXXXX XXNGPGMLVL DATA SEQUENCE TPTRELALHV EAECSKYSYK GLKSICIYGX XXXXXQIEDI SKGVDIIIAT DATA SEQUENCE PGRLNDLQMN NSVNLRSITY LVIDEADKML DMEFEPQIRK ILLDVRPDRQ DATA SEQUENCE TVMTSATWPD TVRQLALSYL KDPMIVYV 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 212 M HA 0.000 nan 4.480 nan 0.000 0.227 212 M C 0.000 176.282 176.300 -0.030 0.000 1.140 212 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 212 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 213 T N 0.748 115.288 114.554 -0.024 0.000 2.950 213 T HA 0.832 5.238 4.350 0.094 0.000 0.288 213 T C -0.838 173.861 174.700 -0.002 0.000 1.035 213 T CA -0.724 61.360 62.100 -0.028 0.000 1.028 213 T CB 1.954 70.784 68.868 -0.064 0.000 1.109 213 T HN 0.854 nan 8.240 nan 0.000 0.514 214 C N 1.562 120.857 119.300 -0.007 0.000 2.782 214 C HA 0.740 5.257 4.460 0.094 0.000 0.328 214 C C -1.766 173.226 174.990 0.002 0.000 1.145 214 C CA -0.352 58.662 59.018 -0.005 0.000 1.358 214 C CB 0.518 28.250 27.740 -0.013 0.000 1.841 214 C HN 1.037 nan 8.230 nan 0.000 0.477 215 D N 2.125 122.529 120.400 0.007 0.000 2.570 215 D HA 0.278 4.974 4.640 0.094 0.000 0.244 215 D C -1.815 174.498 176.300 0.022 0.000 1.178 215 D CA -0.257 53.755 54.000 0.020 0.000 0.881 215 D CB 2.207 43.030 40.800 0.038 0.000 1.453 215 D HN 0.634 nan 8.370 nan 0.000 0.447 216 D N 1.362 121.779 120.400 0.029 0.000 2.317 216 D HA 0.251 4.948 4.640 0.094 0.000 0.234 216 D C 0.472 176.800 176.300 0.047 0.000 1.112 216 D CA -0.263 53.757 54.000 0.033 0.000 0.840 216 D CB 1.001 41.819 40.800 0.029 0.000 1.078 216 D HN 0.244 nan 8.370 nan 0.000 0.486 217 L N 2.968 124.225 121.223 0.057 0.000 2.667 217 L HA 0.191 4.587 4.340 0.094 0.000 0.232 217 L C 1.310 178.218 176.870 0.064 0.000 1.138 217 L CA -0.281 54.606 54.840 0.078 0.000 0.921 217 L CB -0.113 42.017 42.059 0.118 0.000 1.180 217 L HN 0.214 nan 8.230 nan 0.000 0.487 218 K N 1.175 121.604 120.400 0.049 0.000 2.485 218 K HA 0.055 4.431 4.320 0.094 0.000 0.277 218 K C 0.148 176.769 176.600 0.036 0.000 0.990 218 K CA -0.052 56.259 56.287 0.040 0.000 0.994 218 K CB 0.672 33.192 32.500 0.034 0.000 0.906 218 K HN -0.025 nan 8.250 nan 0.000 0.488 219 S N 1.606 117.324 115.700 0.031 0.000 2.562 219 S HA 0.375 4.901 4.470 0.094 0.000 0.281 219 S C 0.372 174.985 174.600 0.022 0.000 1.333 219 S CA 0.038 58.252 58.200 0.024 0.000 1.052 219 S CB 0.905 64.117 63.200 0.020 0.000 0.884 219 S HN 1.012 nan 8.310 nan 0.000 0.506 220 G N 2.214 111.026 108.800 0.019 0.000 2.542 220 G HA2 -0.223 3.794 3.960 0.094 0.000 0.235 220 G HA3 -0.223 3.794 3.960 0.094 0.000 0.235 220 G C -0.381 174.530 174.900 0.018 0.000 1.286 220 G CA -0.009 45.102 45.100 0.017 0.000 0.904 220 G HN 0.847 nan 8.290 nan 0.000 0.577 221 E N 1.175 121.385 120.200 0.017 0.000 2.558 221 E HA 0.326 4.733 4.350 0.094 0.000 0.255 221 E C 0.503 177.114 176.600 0.019 0.000 0.968 221 E CA 0.269 56.679 56.400 0.017 0.000 0.939 221 E CB 0.376 30.086 29.700 0.016 0.000 0.921 221 E HN 0.407 nan 8.360 nan 0.000 0.477 222 K N 4.386 124.798 120.400 0.019 0.000 2.270 222 K HA 0.272 4.649 4.320 0.094 0.000 0.276 222 K C 0.014 176.626 176.600 0.020 0.000 1.023 222 K CA -0.180 56.120 56.287 0.021 0.000 0.955 222 K CB 0.870 33.383 32.500 0.020 0.000 0.975 222 K HN 0.513 nan 8.250 nan 0.000 0.471 223 R N 1.231 121.744 120.500 0.022 0.000 2.536 223 R HA 0.393 4.789 4.340 0.094 0.000 0.279 223 R C 0.210 176.522 176.300 0.019 0.000 1.001 223 R CA -0.813 55.300 56.100 0.021 0.000 1.027 223 R CB 0.705 31.020 30.300 0.025 0.000 1.096 223 R HN 0.382 nan 8.270 nan 0.000 0.502 224 L N 3.009 124.243 121.223 0.018 0.000 2.485 224 L HA 0.074 4.470 4.340 0.094 0.000 0.275 224 L C 0.235 177.116 176.870 0.017 0.000 1.207 224 L CA 0.018 54.867 54.840 0.016 0.000 0.855 224 L CB 0.273 42.341 42.059 0.015 0.000 1.114 224 L HN 0.379 nan 8.230 nan 0.000 0.485 225 I N 3.639 124.217 120.570 0.013 0.000 2.352 225 I HA 0.208 4.434 4.170 0.094 0.000 0.290 225 I C -1.744 174.381 176.117 0.013 0.000 1.036 225 I CA -1.811 59.497 61.300 0.013 0.000 1.336 225 I CB 0.304 38.308 38.000 0.006 0.000 1.407 225 I HN 0.303 nan 8.210 nan 0.000 0.497 226 P HA -0.035 nan 4.420 nan 0.000 0.266 226 P C 0.031 177.339 177.300 0.013 0.000 1.186 226 P CA 0.035 63.148 63.100 0.022 0.000 0.767 226 P CB 0.444 32.166 31.700 0.036 0.000 0.820 227 K N 3.435 123.841 120.400 0.009 0.000 2.382 227 K HA 0.206 4.583 4.320 0.094 0.000 0.275 227 K C -2.090 174.508 176.600 -0.004 0.000 1.009 227 K CA -1.220 55.067 56.287 -0.000 0.000 0.970 227 K CB -0.697 31.802 32.500 -0.002 0.000 0.934 227 K HN 0.455 nan 8.250 nan 0.000 0.479 228 P HA 0.011 nan 4.420 nan 0.000 0.266 228 P C -0.338 176.946 177.300 -0.026 0.000 1.193 228 P CA 0.124 63.206 63.100 -0.031 0.000 0.770 228 P CB 0.265 31.935 31.700 -0.049 0.000 0.836 229 T N -0.839 113.702 114.554 -0.022 0.000 2.947 229 T HA 0.243 4.650 4.350 0.094 0.000 0.337 229 T C 0.566 175.241 174.700 -0.043 0.000 1.139 229 T CA -0.502 61.588 62.100 -0.017 0.000 0.992 229 T CB -0.762 68.111 68.868 0.008 0.000 1.043 229 T HN 0.335 nan 8.240 nan 0.000 0.498 230 C N 2.950 122.209 119.300 -0.068 0.000 2.618 230 C HA 0.282 4.798 4.460 0.094 0.000 0.264 230 C C 1.300 176.196 174.990 -0.158 0.000 1.334 230 C CA -0.301 58.651 59.018 -0.110 0.000 1.731 230 C CB -1.219 26.467 27.740 -0.091 0.000 1.852 230 C HN 0.741 nan 8.230 nan 0.000 0.566 231 R N -0.835 119.589 120.500 -0.128 0.000 2.740 231 R HA 0.402 4.799 4.340 0.094 0.000 0.282 231 R C 0.229 176.480 176.300 -0.082 0.000 0.969 231 R CA -0.791 55.202 56.100 -0.178 0.000 0.918 231 R CB 0.794 31.049 30.300 -0.075 0.000 1.175 231 R HN 0.021 nan 8.270 nan 0.000 0.464 232 F N 1.497 121.534 119.950 0.144 0.000 2.091 232 F HA -0.277 4.306 4.527 0.094 0.000 0.299 232 F C 2.473 178.311 175.800 0.064 0.000 1.103 232 F CA 1.466 59.568 58.000 0.170 0.000 1.228 232 F CB -0.393 38.744 39.000 0.228 0.000 0.984 232 F HN 0.552 nan 8.300 nan 0.000 0.477 233 K N 0.423 120.976 120.400 0.255 0.000 2.089 233 K HA -0.241 4.136 4.320 0.094 0.000 0.210 233 K C 1.554 178.194 176.600 0.068 0.000 1.048 233 K CA 2.128 58.505 56.287 0.150 0.000 0.926 233 K CB -0.335 32.231 32.500 0.110 0.000 0.714 233 K HN 0.222 nan 8.250 nan 0.000 0.448 234 D N -0.179 120.235 120.400 0.022 0.000 2.183 234 D HA -0.093 4.604 4.640 0.094 0.000 0.203 234 D C 1.670 177.933 176.300 -0.062 0.000 0.969 234 D CA 1.174 55.166 54.000 -0.013 0.000 0.842 234 D CB 0.068 40.857 40.800 -0.019 0.000 0.957 234 D HN 0.393 nan 8.370 nan 0.000 0.484 235 A N -0.158 122.549 122.820 -0.188 0.000 1.935 235 A HA 0.017 4.394 4.320 0.094 0.000 0.214 235 A C 1.106 178.481 177.584 -0.347 0.000 1.178 235 A CA 0.647 52.404 52.037 -0.467 0.000 0.640 235 A CB -0.122 18.248 19.000 -1.049 0.000 0.825 235 A HN 0.125 nan 8.150 nan 0.000 0.447 236 F N -1.289 118.715 119.950 0.091 0.000 2.724 236 F HA 0.340 4.923 4.527 0.094 0.000 0.310 236 F C 2.353 178.211 175.800 0.097 0.000 1.107 236 F CA -0.180 57.905 58.000 0.141 0.000 1.218 236 F CB -0.569 38.440 39.000 0.016 0.000 1.042 236 F HN 0.286 nan 8.300 nan 0.000 0.540 237 Q N 0.664 120.558 119.800 0.156 0.000 2.197 237 Q HA -0.279 4.118 4.340 0.094 0.000 0.207 237 Q C 2.034 178.013 176.000 -0.036 0.000 0.984 237 Q CA 2.284 58.121 55.803 0.058 0.000 0.869 237 Q CB -0.990 27.761 28.738 0.022 0.000 0.906 237 Q HN 0.620 nan 8.270 nan 0.000 0.426 238 Q N -1.487 118.219 119.800 -0.156 0.000 2.364 238 Q HA -0.080 4.317 4.340 0.094 0.000 0.209 238 Q C -0.528 175.077 176.000 -0.659 0.000 0.977 238 Q CA 0.830 56.344 55.803 -0.481 0.000 0.885 238 Q CB 0.083 28.367 28.738 -0.757 0.000 0.941 238 Q HN 0.843 nan 8.270 nan 0.000 0.464 239 Y N -0.625 119.704 120.300 0.048 0.000 2.748 239 Y HA 0.294 4.901 4.550 0.095 0.000 0.359 239 Y C -1.875 173.991 175.900 -0.056 0.000 1.030 239 Y CA -2.435 55.667 58.100 0.003 0.000 1.169 239 Y CB 1.070 39.522 38.460 -0.013 0.000 1.127 239 Y HN 0.102 nan 8.280 nan 0.000 0.644 240 P HA -0.181 nan 4.420 nan 0.000 0.219 240 P C 0.626 177.890 177.300 -0.060 0.000 1.146 240 P CA 1.602 64.700 63.100 -0.003 0.000 0.808 240 P CB 0.649 32.347 31.700 -0.003 0.000 0.779 241 D N -0.590 119.765 120.400 -0.075 0.000 2.194 241 D HA -0.078 4.618 4.640 0.094 0.000 0.204 241 D C 1.996 177.924 176.300 -0.621 0.000 0.964 241 D CA 0.626 54.520 54.000 -0.178 0.000 0.846 241 D CB -0.197 40.638 40.800 0.057 0.000 0.962 241 D HN 0.096 nan 8.370 nan 0.000 0.490 242 L N 1.188 121.916 121.223 -0.827 0.000 2.027 242 L HA -0.077 4.319 4.340 0.094 0.000 0.206 242 L C 2.217 178.783 176.870 -0.506 0.000 1.074 242 L CA 1.284 55.509 54.840 -1.026 0.000 0.745 242 L CB -0.731 40.836 42.059 -0.821 0.000 0.898 242 L HN -0.032 nan 8.230 nan 0.000 0.433 243 L N 0.005 121.073 121.223 -0.258 0.000 2.013 243 L HA -0.300 4.096 4.340 0.094 0.000 0.212 243 L C 3.003 179.796 176.870 -0.129 0.000 1.073 243 L CA 2.292 57.066 54.840 -0.110 0.000 0.753 243 L CB -0.930 41.134 42.059 0.008 0.000 0.890 243 L HN 0.406 nan 8.230 nan 0.000 0.432 244 K N -0.661 119.659 120.400 -0.134 0.000 2.063 244 K HA -0.239 4.138 4.320 0.094 0.000 0.208 244 K C 2.196 178.721 176.600 -0.125 0.000 1.048 244 K CA 1.958 58.182 56.287 -0.104 0.000 0.928 244 K CB -1.383 31.067 32.500 -0.083 0.000 0.713 244 K HN 0.345 nan 8.250 nan 0.000 0.442 245 S N 0.218 115.805 115.700 -0.189 0.000 2.359 245 S HA -0.133 4.394 4.470 0.094 0.000 0.224 245 S C 2.068 176.609 174.600 -0.098 0.000 1.035 245 S CA 1.530 59.640 58.200 -0.150 0.000 1.018 245 S CB -0.438 62.642 63.200 -0.200 0.000 0.876 245 S HN 0.518 nan 8.310 nan 0.000 0.448 246 I N 1.116 121.620 120.570 -0.111 0.000 2.163 246 I HA -0.202 4.024 4.170 0.094 0.000 0.243 246 I C 2.198 178.225 176.117 -0.150 0.000 1.085 246 I CA 1.410 62.628 61.300 -0.135 0.000 1.347 246 I CB -0.450 37.298 38.000 -0.420 0.000 1.044 246 I HN 0.333 nan 8.210 nan 0.000 0.408 247 I N 0.451 120.952 120.570 -0.115 0.000 2.226 247 I HA -0.301 3.925 4.170 0.094 0.000 0.245 247 I C 2.822 178.912 176.117 -0.044 0.000 1.100 247 I CA 1.297 62.568 61.300 -0.050 0.000 1.374 247 I CB -0.469 37.520 38.000 -0.018 0.000 1.057 247 I HN 0.249 nan 8.210 nan 0.000 0.413 248 R N 1.031 121.491 120.500 -0.066 0.000 2.092 248 R HA -0.127 4.269 4.340 0.094 0.000 0.231 248 R C 2.128 178.379 176.300 -0.082 0.000 1.119 248 R CA 1.459 57.518 56.100 -0.068 0.000 0.970 248 R CB -0.192 30.060 30.300 -0.079 0.000 0.864 248 R HN 0.197 nan 8.270 nan 0.000 0.440 249 V N 0.160 120.005 119.914 -0.115 0.000 2.453 249 V HA -0.003 4.174 4.120 0.094 0.000 0.247 249 V C 1.625 177.689 176.094 -0.049 0.000 1.048 249 V CA 1.719 63.936 62.300 -0.138 0.000 1.049 249 V CB -0.452 31.208 31.823 -0.271 0.000 0.672 249 V HN 0.759 nan 8.190 nan 0.000 0.457 250 G N 0.656 109.449 108.800 -0.012 0.000 2.141 250 G HA2 -0.221 3.795 3.960 0.094 0.000 0.231 250 G HA3 -0.221 3.795 3.960 0.094 0.000 0.231 250 G C 0.205 175.158 174.900 0.088 0.000 0.984 250 G CA 0.098 45.218 45.100 0.033 0.000 0.660 250 G HN 0.724 nan 8.290 nan 0.000 0.525 251 I N -1.579 119.062 120.570 0.119 0.000 2.836 251 I HA 0.470 4.697 4.170 0.094 0.000 0.285 251 I C 1.769 178.101 176.117 0.359 0.000 1.174 251 I CA -0.662 60.770 61.300 0.221 0.000 1.405 251 I CB 0.449 38.616 38.000 0.279 0.000 1.385 251 I HN -0.045 nan 8.210 nan 0.000 0.594 252 L N 3.022 124.439 121.223 0.325 0.000 2.145 252 L HA 0.176 4.572 4.340 0.094 0.000 0.201 252 L C 0.788 177.777 176.870 0.199 0.000 1.075 252 L CA 0.903 55.899 54.840 0.260 0.000 0.773 252 L CB -0.361 41.771 42.059 0.123 0.000 0.936 252 L HN 0.797 nan 8.230 nan 0.000 0.451 253 K N -1.108 119.332 120.400 0.066 0.000 2.568 253 K HA 0.471 4.848 4.320 0.094 0.000 0.273 253 K C -2.955 173.473 176.600 -0.287 0.000 0.951 253 K CA -1.866 54.179 56.287 -0.402 0.000 0.854 253 K CB 1.179 33.543 32.500 -0.226 0.000 1.424 253 K HN -0.345 nan 8.250 nan 0.000 0.427 254 P HA -0.035 nan 4.420 nan 0.000 0.266 254 P C -0.295 176.890 177.300 -0.191 0.000 1.195 254 P CA 0.042 63.016 63.100 -0.209 0.000 0.768 254 P CB 0.421 31.940 31.700 -0.301 0.000 0.838 255 T N 0.465 114.908 114.554 -0.185 0.000 2.828 255 T HA 0.187 4.594 4.350 0.094 0.000 0.290 255 T C -1.777 172.795 174.700 -0.214 0.000 1.019 255 T CA -1.497 60.508 62.100 -0.158 0.000 1.031 255 T CB -0.007 68.787 68.868 -0.123 0.000 1.001 255 T HN 0.151 nan 8.240 nan 0.000 0.531 256 P HA -0.125 nan 4.420 nan 0.000 0.216 256 P C 1.767 178.955 177.300 -0.188 0.000 1.157 256 P CA 1.341 64.353 63.100 -0.148 0.000 0.880 256 P CB -0.288 31.354 31.700 -0.097 0.000 0.791 257 I N -2.830 117.625 120.570 -0.191 0.000 2.315 257 I HA -0.221 4.005 4.170 0.094 0.000 0.248 257 I C 2.040 177.944 176.117 -0.355 0.000 1.117 257 I CA 1.423 62.598 61.300 -0.208 0.000 1.404 257 I CB -1.153 36.756 38.000 -0.151 0.000 1.071 257 I HN -0.071 nan 8.210 nan 0.000 0.419 258 Q N 1.894 121.372 119.800 -0.536 0.000 2.061 258 Q HA -0.201 4.195 4.340 0.094 0.000 0.204 258 Q C 2.575 177.976 176.000 -0.997 0.000 0.984 258 Q CA 2.562 57.687 55.803 -1.130 0.000 0.846 258 Q CB -0.310 27.576 28.738 -1.419 0.000 0.902 258 Q HN 0.784 nan 8.270 nan 0.000 0.421 259 S N -0.142 115.222 115.700 -0.560 0.000 2.419 259 S HA -0.218 4.308 4.470 0.094 0.000 0.233 259 S C 1.914 176.412 174.600 -0.171 0.000 1.016 259 S CA 1.442 59.465 58.200 -0.294 0.000 0.974 259 S CB -0.005 63.072 63.200 -0.205 0.000 0.786 259 S HN 0.232 nan 8.310 nan 0.000 0.492 260 Q N 1.037 120.727 119.800 -0.183 0.000 2.259 260 Q HA 0.462 4.858 4.340 0.094 0.000 0.201 260 Q C 2.100 178.066 176.000 -0.057 0.000 0.938 260 Q CA 1.198 56.945 55.803 -0.094 0.000 0.872 260 Q CB -0.656 28.031 28.738 -0.084 0.000 0.971 260 Q HN 0.576 nan 8.270 nan 0.000 0.494 261 A N -0.342 122.412 122.820 -0.111 0.000 1.897 261 A HA -0.118 4.258 4.320 0.094 0.000 0.215 261 A C 1.632 179.307 177.584 0.153 0.000 1.181 261 A CA 1.186 53.211 52.037 -0.019 0.000 0.620 261 A CB -1.032 17.924 19.000 -0.073 0.000 0.821 261 A HN 0.533 nan 8.150 nan 0.000 0.443 262 W N 0.645 121.955 121.300 0.016 0.000 2.315 262 W HA -0.113 4.603 4.660 0.093 0.000 0.323 262 W C -0.485 176.047 176.519 0.021 0.000 1.233 262 W CA 1.793 59.153 57.345 0.025 0.000 1.267 262 W CB -2.170 27.249 29.460 -0.067 0.000 1.160 262 W HN 0.337 nan 8.180 nan 0.000 0.474 263 P HA -0.142 nan 4.420 nan 0.000 0.218 263 P C 1.831 179.203 177.300 0.121 0.000 1.149 263 P CA 1.745 64.924 63.100 0.133 0.000 0.817 263 P CB -0.222 31.526 31.700 0.079 0.000 0.785 264 I N -0.529 120.109 120.570 0.114 0.000 2.163 264 I HA -0.207 4.019 4.170 0.094 0.000 0.240 264 I C 2.592 178.783 176.117 0.122 0.000 1.081 264 I CA 1.371 62.728 61.300 0.095 0.000 1.353 264 I CB -0.588 37.452 38.000 0.066 0.000 1.054 264 I HN -0.184 nan 8.210 nan 0.000 0.407 265 I N 0.540 121.208 120.570 0.165 0.000 2.226 265 I HA -0.289 3.937 4.170 0.094 0.000 0.245 265 I C 2.434 178.672 176.117 0.202 0.000 1.100 265 I CA 1.380 62.795 61.300 0.193 0.000 1.374 265 I CB -0.368 37.791 38.000 0.265 0.000 1.057 265 I HN 0.190 nan 8.210 nan 0.000 0.413 266 L N 0.117 121.459 121.223 0.199 0.000 2.187 266 L HA -0.241 4.156 4.340 0.094 0.000 0.213 266 L C 2.303 179.271 176.870 0.163 0.000 1.100 266 L CA 1.338 56.289 54.840 0.185 0.000 0.765 266 L CB -0.518 41.652 42.059 0.186 0.000 0.904 266 L HN 0.362 nan 8.230 nan 0.000 0.437 267 Q N -0.376 119.506 119.800 0.137 0.000 2.444 267 Q HA 0.028 4.425 4.340 0.094 0.000 0.206 267 Q C 1.304 177.371 176.000 0.113 0.000 0.948 267 Q CA 0.524 56.394 55.803 0.113 0.000 0.946 267 Q CB 0.320 29.112 28.738 0.090 0.000 1.027 267 Q HN 0.617 nan 8.270 nan 0.000 0.513 268 G N 1.223 110.105 108.800 0.136 0.000 2.136 268 G HA2 -0.263 3.753 3.960 0.094 0.000 0.242 268 G HA3 -0.263 3.753 3.960 0.094 0.000 0.242 268 G C 0.049 175.007 174.900 0.096 0.000 0.989 268 G CA -0.158 45.023 45.100 0.135 0.000 0.682 268 G HN 0.307 nan 8.290 nan 0.000 0.522 269 I N 1.130 121.751 120.570 0.084 0.000 2.365 269 I HA 0.262 4.489 4.170 0.094 0.000 0.291 269 I C 0.047 176.189 176.117 0.042 0.000 1.004 269 I CA -0.880 60.455 61.300 0.059 0.000 1.311 269 I CB 0.813 38.846 38.000 0.055 0.000 1.401 269 I HN -0.078 nan 8.210 nan 0.000 0.491 270 D N 5.404 125.817 120.400 0.023 0.000 2.443 270 D HA 0.323 5.020 4.640 0.094 0.000 0.239 270 D C -0.579 175.721 176.300 0.001 0.000 1.136 270 D CA 0.223 54.222 54.000 -0.002 0.000 0.879 270 D CB 1.026 41.828 40.800 0.002 0.000 1.195 270 D HN 0.132 nan 8.370 nan 0.000 0.443 271 L N 2.404 123.616 121.223 -0.018 0.000 2.431 271 L HA 0.511 4.908 4.340 0.094 0.000 0.266 271 L C -1.413 175.424 176.870 -0.055 0.000 0.978 271 L CA -0.563 54.263 54.840 -0.024 0.000 0.822 271 L CB 1.673 43.733 42.059 0.001 0.000 1.310 271 L HN 0.298 nan 8.230 nan 0.000 0.409 272 I N 5.001 125.508 120.570 -0.105 0.000 2.336 272 I HA 0.486 4.713 4.170 0.094 0.000 0.292 272 I C -0.692 175.284 176.117 -0.236 0.000 0.991 272 I CA -0.740 60.444 61.300 -0.194 0.000 1.227 272 I CB 1.715 39.490 38.000 -0.375 0.000 1.366 272 I HN 0.235 nan 8.210 nan 0.000 0.466 273 V N 7.145 126.944 119.914 -0.191 0.000 2.357 273 V HA 0.337 4.513 4.120 0.094 0.000 0.284 273 V C -0.053 175.889 176.094 -0.253 0.000 1.018 273 V CA -0.722 61.468 62.300 -0.183 0.000 0.841 273 V CB 1.642 33.423 31.823 -0.070 0.000 0.991 273 V HN 0.409 nan 8.190 nan 0.000 0.437 274 V N 4.339 124.027 119.914 -0.376 0.000 2.328 274 V HA 0.887 5.063 4.120 0.094 0.000 0.278 274 V C 0.271 176.214 176.094 -0.252 0.000 1.021 274 V CA -0.098 61.936 62.300 -0.443 0.000 0.838 274 V CB 0.958 32.190 31.823 -0.985 0.000 0.999 274 V HN 1.077 nan 8.190 nan 0.000 0.447 275 A N 4.553 127.291 122.820 -0.136 0.000 2.560 275 A HA 0.578 4.954 4.320 0.094 0.000 0.300 275 A C -0.841 176.724 177.584 -0.032 0.000 1.062 275 A CA -0.709 51.292 52.037 -0.060 0.000 0.767 275 A CB 1.254 20.223 19.000 -0.052 0.000 1.288 275 A HN 0.614 nan 8.150 nan 0.000 0.396 276 Q N 0.199 119.991 119.800 -0.013 0.000 2.316 276 Q HA 0.459 4.855 4.340 0.094 0.000 0.215 276 Q C 0.482 176.477 176.000 -0.008 0.000 1.020 276 Q CA -0.296 55.502 55.803 -0.007 0.000 0.970 276 Q CB 0.879 29.618 28.738 0.003 0.000 1.187 276 Q HN 0.765 nan 8.270 nan 0.000 0.546 277 T N -1.312 113.234 114.554 -0.013 0.000 2.898 277 T HA 0.330 4.736 4.350 0.094 0.000 0.301 277 T C 0.912 175.616 174.700 0.007 0.000 1.049 277 T CA 1.140 63.232 62.100 -0.014 0.000 1.095 277 T CB 0.009 68.848 68.868 -0.047 0.000 0.976 277 T HN 0.811 nan 8.240 nan 0.000 0.539 278 G N 2.062 110.877 108.800 0.026 0.000 2.194 278 G HA2 -0.285 3.731 3.960 0.094 0.000 0.236 278 G HA3 -0.285 3.731 3.960 0.094 0.000 0.236 278 G C 0.840 175.751 174.900 0.018 0.000 0.987 278 G CA 0.958 46.077 45.100 0.032 0.000 0.635 278 G HN 1.228 nan 8.290 nan 0.000 0.520 279 T N -1.699 112.857 114.554 0.003 0.000 3.086 279 T HA 0.458 4.865 4.350 0.094 0.000 0.250 279 T C 2.140 176.818 174.700 -0.037 0.000 1.074 279 T CA 1.434 63.523 62.100 -0.019 0.000 0.988 279 T CB 0.502 69.352 68.868 -0.029 0.000 0.988 279 T HN 2.179 nan 8.240 nan 0.000 0.530 280 G N 2.991 111.782 108.800 -0.015 0.000 2.149 280 G HA2 -0.331 3.686 3.960 0.094 0.000 0.235 280 G HA3 -0.331 3.686 3.960 0.094 0.000 0.235 280 G C 0.741 175.595 174.900 -0.078 0.000 1.018 280 G CA 0.468 45.547 45.100 -0.034 0.000 0.728 280 G HN 0.756 nan 8.290 nan 0.000 0.508 281 K N -0.890 119.477 120.400 -0.055 0.000 2.147 281 K HA -0.088 4.289 4.320 0.094 0.000 0.205 281 K C 2.090 178.580 176.600 -0.183 0.000 1.049 281 K CA 1.822 58.074 56.287 -0.058 0.000 0.936 281 K CB -0.576 31.935 32.500 0.018 0.000 0.722 281 K HN 0.293 nan 8.250 nan 0.000 0.446 282 T N 2.718 117.139 114.554 -0.221 0.000 2.643 282 T HA -0.088 4.319 4.350 0.094 0.000 0.264 282 T C 1.942 176.219 174.700 -0.704 0.000 1.045 282 T CA 1.517 63.280 62.100 -0.561 0.000 1.155 282 T CB -0.346 68.451 68.868 -0.119 0.000 0.863 282 T HN 0.141 nan 8.240 nan 0.000 0.420 283 L N 1.131 122.179 121.223 -0.291 0.000 2.187 283 L HA -0.111 4.285 4.340 0.094 0.000 0.213 283 L C 2.853 179.800 176.870 0.127 0.000 1.100 283 L CA 0.676 55.432 54.840 -0.140 0.000 0.765 283 L CB -0.748 41.297 42.059 -0.024 0.000 0.904 283 L HN 0.250 nan 8.230 nan 0.000 0.437 284 S N -0.306 115.392 115.700 -0.004 0.000 2.374 284 S HA -0.232 4.295 4.470 0.094 0.000 0.227 284 S C 1.707 176.483 174.600 0.293 0.000 1.037 284 S CA 2.149 60.408 58.200 0.098 0.000 1.024 284 S CB -0.264 62.894 63.200 -0.069 0.000 0.861 284 S HN 0.678 nan 8.310 nan 0.000 0.456 285 Y N -0.914 119.494 120.300 0.181 0.000 2.481 285 Y HA 0.483 5.091 4.550 0.096 0.000 0.258 285 Y C 1.605 177.547 175.900 0.069 0.000 1.103 285 Y CA -0.288 57.916 58.100 0.173 0.000 1.287 285 Y CB -0.549 37.981 38.460 0.117 0.000 1.108 285 Y HN 0.059 nan 8.280 nan 0.000 0.529 286 L N -0.243 120.858 121.223 -0.203 0.000 2.068 286 L HA -0.116 4.281 4.340 0.094 0.000 0.204 286 L C 2.381 178.681 176.870 -0.950 0.000 1.076 286 L CA 1.039 55.592 54.840 -0.478 0.000 0.753 286 L CB -0.365 41.373 42.059 -0.536 0.000 0.910 286 L HN 0.248 nan 8.230 nan 0.000 0.439 287 M N -0.061 119.145 119.600 -0.657 0.000 2.073 287 M HA -0.161 4.375 4.480 0.094 0.000 0.258 287 M C -0.115 175.844 176.300 -0.568 0.000 1.070 287 M CA 2.166 57.037 55.300 -0.715 0.000 1.103 287 M CB -2.394 29.758 32.600 -0.747 0.000 1.321 287 M HN 0.075 nan 8.290 nan 0.000 0.405 288 P HA -0.030 nan 4.420 nan 0.000 0.221 288 P C 1.501 178.558 177.300 -0.405 0.000 1.150 288 P CA 1.564 64.547 63.100 -0.195 0.000 0.800 288 P CB -0.405 31.351 31.700 0.093 0.000 0.787 289 G N -0.826 107.550 108.800 -0.706 0.000 2.418 289 G HA2 -0.250 3.766 3.960 0.094 0.000 0.217 289 G HA3 -0.250 3.766 3.960 0.094 0.000 0.217 289 G C 1.125 175.764 174.900 -0.436 0.000 1.158 289 G CA 0.417 44.827 45.100 -1.150 0.000 0.771 289 G HN 0.102 nan 8.290 nan 0.000 0.545 290 F N 1.078 120.849 119.950 -0.298 0.000 2.095 290 F HA 0.013 4.597 4.527 0.094 0.000 0.298 290 F C 2.643 178.307 175.800 -0.226 0.000 1.104 290 F CA 0.125 57.994 58.000 -0.219 0.000 1.232 290 F CB -0.971 37.977 39.000 -0.086 0.000 0.987 290 F HN 0.081 nan 8.300 nan 0.000 0.475 291 I N -0.888 119.622 120.570 -0.101 0.000 2.286 291 I HA -0.329 3.897 4.170 0.094 0.000 0.248 291 I C 2.448 178.480 176.117 -0.141 0.000 1.115 291 I CA 1.655 62.795 61.300 -0.266 0.000 1.392 291 I CB -0.594 37.056 38.000 -0.583 0.000 1.065 291 I HN 0.139 nan 8.210 nan 0.000 0.418 292 H N 0.793 119.736 119.070 -0.212 0.000 2.421 292 H HA -0.100 4.513 4.556 0.095 0.000 0.298 292 H C 2.123 177.404 175.328 -0.078 0.000 1.087 292 H CA 1.435 57.406 56.048 -0.129 0.000 1.330 292 H CB 0.111 29.758 29.762 -0.192 0.000 1.388 292 H HN 0.206 nan 8.280 nan 0.000 0.526 293 L N -0.078 121.151 121.223 0.011 0.000 2.027 293 L HA 0.031 4.427 4.340 0.094 0.000 0.206 293 L C 1.449 178.289 176.870 -0.050 0.000 1.074 293 L CA 1.239 56.078 54.840 -0.001 0.000 0.745 293 L CB -0.524 41.528 42.059 -0.013 0.000 0.898 293 L HN 0.528 nan 8.230 nan 0.000 0.433 305 G N 0.862 109.664 108.800 0.003 0.000 2.467 305 G HA2 0.569 4.585 3.960 0.094 0.000 0.243 305 G HA3 0.569 4.585 3.960 0.094 0.000 0.243 305 G C -1.924 172.981 174.900 0.008 0.000 1.521 305 G CA -0.271 44.830 45.100 0.002 0.000 1.055 305 G HN 0.593 nan 8.290 nan 0.000 0.553 306 P HA 0.138 nan 4.420 nan 0.000 0.269 306 P C 0.319 177.641 177.300 0.037 0.000 1.209 306 P CA 0.452 63.565 63.100 0.021 0.000 0.776 306 P CB 1.173 32.886 31.700 0.021 0.000 0.876 307 G N 1.249 110.082 108.800 0.055 0.000 2.921 307 G HA2 0.178 4.195 3.960 0.094 0.000 0.213 307 G HA3 0.178 4.195 3.960 0.094 0.000 0.213 307 G C 0.366 175.340 174.900 0.123 0.000 1.143 307 G CA 0.082 45.237 45.100 0.092 0.000 0.764 307 G HN 0.484 nan 8.290 nan 0.000 0.542 308 M N 0.938 120.601 119.600 0.105 0.000 2.395 308 M HA 0.726 5.263 4.480 0.094 0.000 0.307 308 M C -2.203 174.154 176.300 0.096 0.000 1.091 308 M CA -1.057 54.326 55.300 0.139 0.000 0.919 308 M CB 2.605 35.288 32.600 0.138 0.000 1.662 308 M HN -0.046 nan 8.290 nan 0.000 0.440 309 L N 5.721 126.989 121.223 0.075 0.000 2.409 309 L HA 0.739 5.135 4.340 0.094 0.000 0.272 309 L C -1.911 174.948 176.870 -0.019 0.000 0.980 309 L CA -0.445 54.406 54.840 0.018 0.000 0.826 309 L CB 2.280 44.326 42.059 -0.021 0.000 1.268 309 L HN 0.524 nan 8.230 nan 0.000 0.407 310 V N 6.354 126.260 119.914 -0.013 0.000 2.378 310 V HA 0.459 4.635 4.120 0.094 0.000 0.288 310 V C -0.183 175.873 176.094 -0.063 0.000 1.016 310 V CA -0.503 61.759 62.300 -0.063 0.000 0.840 310 V CB 1.527 33.365 31.823 0.026 0.000 0.994 310 V HN 0.611 nan 8.190 nan 0.000 0.431 311 L N 5.485 126.638 121.223 -0.117 0.000 2.264 311 L HA 0.652 5.048 4.340 0.094 0.000 0.289 311 L C 0.402 177.232 176.870 -0.067 0.000 1.044 311 L CA -0.113 54.669 54.840 -0.097 0.000 0.807 311 L CB 1.804 43.780 42.059 -0.138 0.000 1.192 311 L HN 0.797 nan 8.230 nan 0.000 0.425 312 T N -0.523 114.017 114.554 -0.023 0.000 2.887 312 T HA 0.440 4.847 4.350 0.094 0.000 0.288 312 T C -2.104 172.620 174.700 0.041 0.000 1.021 312 T CA -1.923 60.188 62.100 0.018 0.000 1.000 312 T CB 2.202 71.098 68.868 0.047 0.000 1.034 312 T HN 0.286 nan 8.240 nan 0.000 0.467 313 P HA 0.077 nan 4.420 nan 0.000 0.225 313 P C 0.601 178.030 177.300 0.216 0.000 1.156 313 P CA 0.704 63.944 63.100 0.232 0.000 0.787 313 P CB -0.025 31.806 31.700 0.219 0.000 0.802 314 T N -4.867 109.749 114.554 0.103 0.000 2.896 314 T HA 0.401 4.807 4.350 0.094 0.000 0.297 314 T C 0.955 175.654 174.700 -0.002 0.000 1.108 314 T CA -0.962 61.176 62.100 0.064 0.000 1.004 314 T CB 2.544 71.436 68.868 0.039 0.000 1.159 314 T HN -0.181 nan 8.240 nan 0.000 0.499 315 R N 0.508 120.966 120.500 -0.069 0.000 2.080 315 R HA -0.127 4.269 4.340 0.094 0.000 0.236 315 R C 2.498 178.660 176.300 -0.231 0.000 1.137 315 R CA 2.495 58.432 56.100 -0.271 0.000 0.943 315 R CB -1.138 28.918 30.300 -0.406 0.000 0.846 315 R HN 0.917 nan 8.270 nan 0.000 0.431 316 E N 1.202 121.326 120.200 -0.128 0.000 2.070 316 E HA -0.229 4.178 4.350 0.094 0.000 0.197 316 E C 1.835 178.437 176.600 0.003 0.000 1.004 316 E CA 1.580 57.944 56.400 -0.061 0.000 0.805 316 E CB -0.942 28.740 29.700 -0.030 0.000 0.744 316 E HN 0.374 nan 8.360 nan 0.000 0.451 317 L N 0.252 121.476 121.223 0.001 0.000 2.056 317 L HA 0.217 4.613 4.340 0.094 0.000 0.207 317 L C 2.792 179.720 176.870 0.098 0.000 1.078 317 L CA 2.204 57.061 54.840 0.029 0.000 0.749 317 L CB -0.712 41.346 42.059 -0.002 0.000 0.901 317 L HN 0.350 nan 8.230 nan 0.000 0.433 318 A N -0.390 122.468 122.820 0.063 0.000 1.908 318 A HA -0.203 4.174 4.320 0.094 0.000 0.218 318 A C 2.282 179.940 177.584 0.123 0.000 1.181 318 A CA 2.165 54.263 52.037 0.102 0.000 0.627 318 A CB -0.937 18.131 19.000 0.113 0.000 0.818 318 A HN 0.504 nan 8.150 nan 0.000 0.445 319 L N -1.420 119.843 121.223 0.066 0.000 2.056 319 L HA -0.196 4.200 4.340 0.094 0.000 0.207 319 L C 2.770 179.709 176.870 0.114 0.000 1.078 319 L CA 1.561 56.446 54.840 0.075 0.000 0.749 319 L CB -0.678 41.379 42.059 -0.004 0.000 0.901 319 L HN 0.641 nan 8.230 nan 0.000 0.433 320 H N 0.086 119.179 119.070 0.037 0.000 2.319 320 H HA -0.162 4.451 4.556 0.095 0.000 0.299 320 H C 2.145 177.521 175.328 0.079 0.000 1.092 320 H CA 2.317 58.396 56.048 0.052 0.000 1.302 320 H CB -0.046 29.742 29.762 0.043 0.000 1.373 320 H HN 0.115 nan 8.280 nan 0.000 0.497 321 V N 1.252 121.350 119.914 0.306 0.000 2.358 321 V HA -0.195 3.982 4.120 0.094 0.000 0.246 321 V C 2.679 178.873 176.094 0.166 0.000 1.047 321 V CA 2.147 64.602 62.300 0.259 0.000 1.035 321 V CB -0.569 31.426 31.823 0.288 0.000 0.658 321 V HN 0.380 nan 8.190 nan 0.000 0.452 322 E N 1.160 121.448 120.200 0.148 0.000 2.110 322 E HA -0.164 4.243 4.350 0.094 0.000 0.193 322 E C 2.061 178.718 176.600 0.096 0.000 0.988 322 E CA 1.693 58.170 56.400 0.128 0.000 0.804 322 E CB -0.471 29.305 29.700 0.126 0.000 0.745 322 E HN 0.490 nan 8.360 nan 0.000 0.458 323 A N 0.612 123.466 122.820 0.058 0.000 1.933 323 A HA -0.197 4.180 4.320 0.094 0.000 0.218 323 A C 2.123 179.727 177.584 0.034 0.000 1.175 323 A CA 1.724 53.773 52.037 0.020 0.000 0.628 323 A CB -0.569 18.415 19.000 -0.027 0.000 0.814 323 A HN 0.381 nan 8.150 nan 0.000 0.444 324 E N -1.246 118.982 120.200 0.046 0.000 2.107 324 E HA -0.149 4.257 4.350 0.094 0.000 0.191 324 E C 2.048 178.821 176.600 0.288 0.000 0.982 324 E CA 0.866 57.362 56.400 0.159 0.000 0.809 324 E CB -0.304 29.459 29.700 0.105 0.000 0.756 324 E HN 0.667 nan 8.360 nan 0.000 0.459 325 C N 0.894 120.342 119.300 0.245 0.000 2.413 325 C HA -0.167 4.349 4.460 0.094 0.000 0.277 325 C C 3.077 178.203 174.990 0.226 0.000 1.228 325 C CA 1.837 61.060 59.018 0.342 0.000 1.731 325 C CB -0.919 26.983 27.740 0.271 0.000 2.042 325 C HN 0.548 nan 8.230 nan 0.000 0.468 326 S N -0.220 115.548 115.700 0.113 0.000 2.436 326 S HA -0.134 4.392 4.470 0.094 0.000 0.228 326 S C 1.896 176.491 174.600 -0.009 0.000 1.014 326 S CA 1.291 59.509 58.200 0.029 0.000 0.950 326 S CB -0.582 62.626 63.200 0.012 0.000 0.784 326 S HN 0.771 nan 8.310 nan 0.000 0.504 327 K N 0.248 120.645 120.400 -0.005 0.000 2.097 327 K HA -0.086 4.290 4.320 0.094 0.000 0.206 327 K C 0.804 177.246 176.600 -0.263 0.000 1.049 327 K CA 1.334 57.530 56.287 -0.151 0.000 0.933 327 K CB -0.183 32.202 32.500 -0.192 0.000 0.717 327 K HN 0.532 nan 8.250 nan 0.000 0.442 328 Y N 0.181 120.501 120.300 0.033 0.000 2.467 328 Y HA 0.256 4.862 4.550 0.094 0.000 0.250 328 Y C 0.347 176.222 175.900 -0.041 0.000 1.155 328 Y CA -0.392 57.736 58.100 0.045 0.000 1.249 328 Y CB 0.909 39.482 38.460 0.189 0.000 1.146 328 Y HN -0.158 nan 8.280 nan 0.000 0.524 329 S N 1.185 116.851 115.700 -0.056 0.000 2.548 329 S HA 0.311 4.838 4.470 0.094 0.000 0.277 329 S C -0.715 173.820 174.600 -0.110 0.000 1.315 329 S CA -0.265 57.753 58.200 -0.304 0.000 1.050 329 S CB 0.087 63.109 63.200 -0.295 0.000 0.918 329 S HN 0.389 nan 8.310 nan 0.000 0.497 330 Y N 0.123 120.203 120.300 -0.367 0.000 2.818 330 Y HA 0.537 5.143 4.550 0.094 0.000 0.322 330 Y C 0.112 175.883 175.900 -0.215 0.000 1.323 330 Y CA -1.769 56.192 58.100 -0.231 0.000 1.090 330 Y CB 0.023 38.367 38.460 -0.193 0.000 1.328 330 Y HN 0.678 nan 8.280 nan 0.000 0.482 331 K N -0.227 120.048 120.400 -0.209 0.000 3.012 331 K HA -0.203 4.174 4.320 0.094 0.000 0.259 331 K C 0.668 177.125 176.600 -0.240 0.000 0.989 331 K CA 1.175 57.323 56.287 -0.233 0.000 0.728 331 K CB -2.632 29.687 32.500 -0.301 0.000 1.260 331 K HN 2.283 nan 8.250 nan 0.000 0.480 332 G N -0.147 108.538 108.800 -0.192 0.000 2.321 332 G HA2 -0.295 3.722 3.960 0.094 0.000 0.287 332 G HA3 -0.295 3.722 3.960 0.094 0.000 0.287 332 G C 0.058 174.846 174.900 -0.188 0.000 1.018 332 G CA 0.237 45.242 45.100 -0.157 0.000 0.855 332 G HN 0.335 nan 8.290 nan 0.000 0.507 333 L N 0.423 121.476 121.223 -0.283 0.000 2.455 333 L HA 0.398 4.795 4.340 0.094 0.000 0.272 333 L C 0.770 177.533 176.870 -0.178 0.000 1.174 333 L CA 0.143 54.822 54.840 -0.269 0.000 0.869 333 L CB 0.923 42.718 42.059 -0.441 0.000 1.130 333 L HN 0.112 nan 8.230 nan 0.000 0.474 334 K N 1.648 121.980 120.400 -0.112 0.000 2.292 334 K HA 0.760 5.136 4.320 0.094 0.000 0.257 334 K C -0.371 176.212 176.600 -0.029 0.000 0.940 334 K CA -0.799 55.448 56.287 -0.066 0.000 0.811 334 K CB 1.768 34.236 32.500 -0.053 0.000 1.120 334 K HN 0.811 nan 8.250 nan 0.000 0.428 335 S N -0.357 115.339 115.700 -0.007 0.000 2.568 335 S HA 0.797 5.324 4.470 0.094 0.000 0.293 335 S C -0.641 173.974 174.600 0.025 0.000 1.089 335 S CA -0.795 57.422 58.200 0.029 0.000 0.945 335 S CB 1.605 64.846 63.200 0.068 0.000 1.077 335 S HN 0.550 nan 8.310 nan 0.000 0.485 336 I N 0.793 121.382 120.570 0.032 0.000 2.647 336 I HA 0.644 4.871 4.170 0.094 0.000 0.295 336 I C -0.875 175.268 176.117 0.044 0.000 1.078 336 I CA -0.859 60.455 61.300 0.023 0.000 1.048 336 I CB 0.982 38.981 38.000 -0.002 0.000 1.239 336 I HN 1.208 nan 8.210 nan 0.000 0.421 337 C N 8.636 127.969 119.300 0.054 0.000 2.264 337 C HA 0.671 5.187 4.460 0.094 0.000 0.324 337 C C -0.526 174.484 174.990 0.033 0.000 1.267 337 C CA -0.565 58.518 59.018 0.108 0.000 1.618 337 C CB -1.142 26.714 27.740 0.193 0.000 2.278 337 C HN 0.662 nan 8.230 nan 0.000 0.499 338 I N 8.012 128.603 120.570 0.034 0.000 2.389 338 I HA 0.467 4.694 4.170 0.094 0.000 0.288 338 I C -0.413 175.713 176.117 0.015 0.000 0.999 338 I CA -0.238 61.014 61.300 -0.081 0.000 1.129 338 I CB 0.771 38.742 38.000 -0.048 0.000 1.288 338 I HN 0.772 nan 8.210 nan 0.000 0.444 339 Y N 2.936 123.229 120.300 -0.012 0.000 2.625 339 Y HA 0.786 5.388 4.550 0.088 0.000 0.338 339 Y C 0.591 176.482 175.900 -0.014 0.000 1.123 339 Y CA -1.420 56.671 58.100 -0.016 0.000 1.046 339 Y CB 0.109 38.570 38.460 0.000 0.000 1.299 339 Y HN 0.686 nan 8.280 nan 0.000 0.464 348 I N 1.547 122.089 120.570 -0.047 0.000 2.335 348 I HA 0.216 4.442 4.170 0.094 0.000 0.251 348 I C 2.455 178.554 176.117 -0.029 0.000 1.129 348 I CA 3.622 64.900 61.300 -0.036 0.000 1.402 348 I CB -2.063 35.918 38.000 -0.032 0.000 1.069 348 I HN 1.061 nan 8.210 nan 0.000 0.424 349 E N 0.930 121.112 120.200 -0.029 0.000 2.031 349 E HA -0.308 4.099 4.350 0.094 0.000 0.193 349 E C 1.877 178.462 176.600 -0.024 0.000 0.994 349 E CA 1.406 57.791 56.400 -0.024 0.000 0.800 349 E CB -1.272 28.414 29.700 -0.023 0.000 0.752 349 E HN 0.852 nan 8.360 nan 0.000 0.447 350 D N -0.006 120.377 120.400 -0.027 0.000 2.123 350 D HA -0.143 4.553 4.640 0.094 0.000 0.196 350 D C 2.213 178.499 176.300 -0.023 0.000 0.992 350 D CA 2.361 56.346 54.000 -0.025 0.000 0.833 350 D CB -0.430 40.353 40.800 -0.028 0.000 0.954 350 D HN 0.535 nan 8.370 nan 0.000 0.455 351 I N 1.367 121.921 120.570 -0.025 0.000 2.394 351 I HA -0.117 4.110 4.170 0.094 0.000 0.251 351 I C 2.821 178.926 176.117 -0.019 0.000 1.136 351 I CA 2.160 63.447 61.300 -0.022 0.000 1.425 351 I CB -1.628 36.358 38.000 -0.024 0.000 1.079 351 I HN 0.167 nan 8.210 nan 0.000 0.425 352 S N 0.666 116.355 115.700 -0.019 0.000 2.402 352 S HA 0.142 4.669 4.470 0.094 0.000 0.229 352 S C 1.784 176.374 174.600 -0.016 0.000 1.021 352 S CA 1.616 59.806 58.200 -0.017 0.000 0.974 352 S CB -0.687 62.503 63.200 -0.017 0.000 0.800 352 S HN 1.158 nan 8.310 nan 0.000 0.484 353 K N 0.993 121.383 120.400 -0.018 0.000 2.140 353 K HA 0.584 4.961 4.320 0.094 0.000 0.237 353 K C 0.649 177.238 176.600 -0.018 0.000 1.045 353 K CA -0.163 56.114 56.287 -0.018 0.000 0.896 353 K CB -0.982 nan 32.500 nan 0.000 1.122 353 K HN 0.757 nan 8.250 nan 0.000 0.503 354 G N -0.260 108.528 108.800 -0.020 0.000 2.343 354 G HA2 0.460 4.477 3.960 0.094 0.000 0.254 354 G HA3 0.460 4.477 3.960 0.094 0.000 0.254 354 G C -0.695 174.191 174.900 -0.022 0.000 1.277 354 G CA -0.092 44.995 45.100 -0.021 0.000 0.909 354 G HN 0.596 nan 8.290 nan 0.000 0.502 355 V N 2.883 122.786 119.914 -0.018 0.000 2.686 355 V HA 0.265 4.442 4.120 0.094 0.000 0.306 355 V C -0.124 175.963 176.094 -0.010 0.000 1.065 355 V CA -0.662 61.629 62.300 -0.015 0.000 0.894 355 V CB 2.096 33.913 31.823 -0.009 0.000 1.004 355 V HN 0.852 nan 8.190 nan 0.000 0.424 356 D N 3.489 123.881 120.400 -0.013 0.000 2.277 356 D HA 0.228 4.924 4.640 0.094 0.000 0.209 356 D C 0.243 176.560 176.300 0.028 0.000 0.970 356 D CA 1.077 55.075 54.000 -0.003 0.000 0.874 356 D CB 1.218 41.999 40.800 -0.032 0.000 0.982 356 D HN 0.369 nan 8.370 nan 0.000 0.504 357 I N 1.379 121.972 120.570 0.038 0.000 2.466 357 I HA 0.303 4.530 4.170 0.094 0.000 0.289 357 I C -0.599 175.552 176.117 0.058 0.000 1.026 357 I CA -0.612 60.731 61.300 0.071 0.000 1.078 357 I CB 2.798 40.869 38.000 0.119 0.000 1.249 357 I HN -0.315 nan 8.210 nan 0.000 0.429 358 I N 6.710 127.312 120.570 0.054 0.000 2.404 358 I HA 0.457 4.683 4.170 0.094 0.000 0.293 358 I C -0.546 175.604 176.117 0.054 0.000 0.992 358 I CA -0.540 60.785 61.300 0.041 0.000 1.149 358 I CB 1.729 39.740 38.000 0.017 0.000 1.315 358 I HN 0.364 nan 8.210 nan 0.000 0.446 359 I N 6.029 126.638 120.570 0.065 0.000 2.382 359 I HA 0.671 4.898 4.170 0.094 0.000 0.286 359 I C -0.170 175.989 176.117 0.071 0.000 1.002 359 I CA -0.269 61.079 61.300 0.080 0.000 1.135 359 I CB 1.599 39.672 38.000 0.121 0.000 1.288 359 I HN 0.618 nan 8.210 nan 0.000 0.448 360 A N 3.740 126.584 122.820 0.041 0.000 2.520 360 A HA 0.739 5.116 4.320 0.094 0.000 0.298 360 A C -0.200 177.379 177.584 -0.009 0.000 1.051 360 A CA -0.658 51.392 52.037 0.022 0.000 0.690 360 A CB 1.449 20.441 19.000 -0.013 0.000 1.281 360 A HN 0.656 nan 8.150 nan 0.000 0.402 361 T N 0.522 115.071 114.554 -0.008 0.000 2.913 361 T HA 0.449 4.855 4.350 0.094 0.000 0.297 361 T C -1.976 172.606 174.700 -0.198 0.000 1.029 361 T CA -1.115 60.926 62.100 -0.099 0.000 1.104 361 T CB 0.813 69.642 68.868 -0.065 0.000 0.964 361 T HN 0.273 nan 8.240 nan 0.000 0.532 362 P HA 0.045 nan 4.420 nan 0.000 0.216 362 P C 1.909 179.025 177.300 -0.307 0.000 1.153 362 P CA 1.014 63.907 63.100 -0.345 0.000 0.844 362 P CB -0.370 31.042 31.700 -0.479 0.000 0.787 363 G N 0.492 109.044 108.800 -0.413 0.000 2.514 363 G HA2 -0.311 3.705 3.960 0.094 0.000 0.217 363 G HA3 -0.311 3.705 3.960 0.094 0.000 0.217 363 G C 1.865 176.695 174.900 -0.116 0.000 1.198 363 G CA 1.175 46.139 45.100 -0.225 0.000 0.780 363 G HN 0.179 nan 8.290 nan 0.000 0.565 364 R N -0.033 120.410 120.500 -0.096 0.000 2.096 364 R HA 0.070 4.466 4.340 0.094 0.000 0.235 364 R C 2.390 178.653 176.300 -0.062 0.000 1.127 364 R CA 1.197 57.262 56.100 -0.058 0.000 0.968 364 R CB -0.772 29.505 30.300 -0.038 0.000 0.861 364 R HN 0.365 nan 8.270 nan 0.000 0.440 365 L N 0.635 121.814 121.223 -0.075 0.000 2.072 365 L HA -0.023 4.373 4.340 0.094 0.000 0.205 365 L C 1.818 178.654 176.870 -0.056 0.000 1.079 365 L CA 1.959 56.761 54.840 -0.063 0.000 0.752 365 L CB -0.849 41.169 42.059 -0.067 0.000 0.906 365 L HN 0.272 nan 8.230 nan 0.000 0.436 366 N N -0.066 118.594 118.700 -0.066 0.000 2.061 366 N HA -0.237 4.559 4.740 0.094 0.000 0.193 366 N C 1.501 176.990 175.510 -0.034 0.000 1.030 366 N CA 1.967 54.988 53.050 -0.048 0.000 0.856 366 N CB -0.243 38.213 38.487 -0.050 0.000 1.023 366 N HN 0.388 nan 8.380 nan 0.000 0.424 367 D N -0.106 120.273 120.400 -0.035 0.000 2.178 367 D HA -0.102 4.595 4.640 0.094 0.000 0.201 367 D C 2.009 178.294 176.300 -0.025 0.000 0.980 367 D CA 0.576 54.560 54.000 -0.025 0.000 0.842 367 D CB -0.226 40.559 40.800 -0.024 0.000 0.948 367 D HN 0.363 nan 8.370 nan 0.000 0.472 368 L N 0.581 121.785 121.223 -0.031 0.000 2.027 368 L HA -0.206 4.190 4.340 0.094 0.000 0.206 368 L C 2.666 179.522 176.870 -0.024 0.000 1.074 368 L CA 1.135 55.957 54.840 -0.030 0.000 0.745 368 L CB -0.499 41.538 42.059 -0.035 0.000 0.898 368 L HN 0.086 nan 8.230 nan 0.000 0.433 369 Q N -0.911 118.875 119.800 -0.024 0.000 2.084 369 Q HA -0.200 4.197 4.340 0.094 0.000 0.202 369 Q C 1.935 177.926 176.000 -0.014 0.000 0.978 369 Q CA 1.323 57.114 55.803 -0.019 0.000 0.844 369 Q CB -0.326 28.401 28.738 -0.019 0.000 0.898 369 Q HN 0.339 nan 8.270 nan 0.000 0.426 370 M N 0.573 120.165 119.600 -0.014 0.000 2.659 370 M HA 0.069 4.605 4.480 0.094 0.000 0.243 370 M C 0.275 176.570 176.300 -0.010 0.000 1.111 370 M CA 0.533 55.827 55.300 -0.010 0.000 1.070 370 M CB -0.266 32.330 32.600 -0.008 0.000 1.525 370 M HN 0.274 nan 8.290 nan 0.000 0.517 371 N N 0.881 119.573 118.700 -0.012 0.000 2.187 371 N HA 0.081 4.877 4.740 0.094 0.000 0.212 371 N C -0.347 175.156 175.510 -0.012 0.000 1.152 371 N CA 0.040 53.083 53.050 -0.012 0.000 0.872 371 N CB 0.227 38.706 38.487 -0.014 0.000 1.025 371 N HN 0.186 nan 8.380 nan 0.000 0.514 372 N N -0.385 118.308 118.700 -0.012 0.000 2.754 372 N HA -0.152 4.645 4.740 0.094 0.000 0.248 372 N C 0.022 175.524 175.510 -0.013 0.000 1.093 372 N CA 0.726 53.770 53.050 -0.011 0.000 0.699 372 N CB -1.546 36.935 38.487 -0.009 0.000 1.016 372 N HN 0.091 nan 8.380 nan 0.000 0.552 373 S N -0.807 114.883 115.700 -0.016 0.000 2.517 373 S HA 0.190 4.716 4.470 0.094 0.000 0.214 373 S C 0.664 175.253 174.600 -0.019 0.000 0.991 373 S CA 0.076 58.265 58.200 -0.019 0.000 0.906 373 S CB 1.369 64.555 63.200 -0.023 0.000 0.789 373 S HN 0.312 nan 8.310 nan 0.000 0.513 374 V N 2.339 122.242 119.914 -0.017 0.000 2.686 374 V HA 0.562 4.739 4.120 0.094 0.000 0.306 374 V C -1.807 174.280 176.094 -0.012 0.000 1.065 374 V CA -1.067 61.223 62.300 -0.016 0.000 0.894 374 V CB 2.099 33.910 31.823 -0.021 0.000 1.004 374 V HN 0.238 nan 8.190 nan 0.000 0.424 375 N N 5.111 123.805 118.700 -0.009 0.000 2.426 375 N HA 0.455 5.251 4.740 0.094 0.000 0.257 375 N C 0.187 175.695 175.510 -0.003 0.000 1.002 375 N CA -0.293 52.754 53.050 -0.005 0.000 0.942 375 N CB 1.351 39.836 38.487 -0.003 0.000 1.112 375 N HN 0.687 nan 8.380 nan 0.000 0.499 376 L N 2.818 124.039 121.223 -0.004 0.000 2.640 376 L HA 0.303 4.699 4.340 0.094 0.000 0.230 376 L C 1.769 178.641 176.870 0.004 0.000 1.123 376 L CA -0.048 54.790 54.840 -0.002 0.000 0.900 376 L CB 0.055 42.108 42.059 -0.010 0.000 1.146 376 L HN 0.516 nan 8.230 nan 0.000 0.484 377 R N -0.496 120.007 120.500 0.006 0.000 2.237 377 R HA -0.017 4.379 4.340 0.094 0.000 0.219 377 R C 1.763 178.074 176.300 0.018 0.000 1.080 377 R CA 0.826 56.932 56.100 0.011 0.000 0.995 377 R CB -0.074 30.231 30.300 0.009 0.000 0.875 377 R HN 0.154 nan 8.270 nan 0.000 0.462 378 S N 0.261 115.974 115.700 0.021 0.000 2.575 378 S HA 0.165 4.692 4.470 0.094 0.000 0.215 378 S C 0.485 175.114 174.600 0.050 0.000 0.966 378 S CA -0.027 58.192 58.200 0.032 0.000 0.911 378 S CB 0.249 63.465 63.200 0.026 0.000 0.780 378 S HN 0.090 nan 8.310 nan 0.000 0.514 379 I N 3.689 124.284 120.570 0.042 0.000 2.505 379 I HA 0.060 4.287 4.170 0.094 0.000 0.287 379 I C 1.366 177.522 176.117 0.064 0.000 1.104 379 I CA 0.578 61.908 61.300 0.051 0.000 1.387 379 I CB 0.165 38.176 38.000 0.020 0.000 1.404 379 I HN 0.202 nan 8.210 nan 0.000 0.528 380 T N 2.571 117.195 114.554 0.117 0.000 3.003 380 T HA 0.105 4.511 4.350 0.094 0.000 0.261 380 T C 0.014 174.735 174.700 0.034 0.000 1.003 380 T CA -0.046 62.143 62.100 0.148 0.000 0.917 380 T CB -0.071 68.996 68.868 0.331 0.000 1.084 380 T HN 0.367 nan 8.240 nan 0.000 0.522 381 Y N 1.514 121.713 120.300 -0.168 0.000 2.332 381 Y HA 0.661 5.268 4.550 0.094 0.000 0.326 381 Y C -1.400 174.403 175.900 -0.162 0.000 0.978 381 Y CA -1.875 56.041 58.100 -0.307 0.000 1.205 381 Y CB 1.257 39.467 38.460 -0.417 0.000 1.131 381 Y HN 0.201 nan 8.280 nan 0.000 0.462 382 L N 6.875 127.865 121.223 -0.388 0.000 2.341 382 L HA 0.822 5.219 4.340 0.094 0.000 0.278 382 L C -1.721 174.894 176.870 -0.426 0.000 1.005 382 L CA -0.630 54.030 54.840 -0.299 0.000 0.818 382 L CB 1.654 43.580 42.059 -0.222 0.000 1.259 382 L HN 0.407 nan 8.230 nan 0.000 0.418 383 V N 6.465 126.171 119.914 -0.347 0.000 2.448 383 V HA 0.467 4.643 4.120 0.094 0.000 0.295 383 V C -0.114 175.759 176.094 -0.367 0.000 1.025 383 V CA -0.361 61.673 62.300 -0.443 0.000 0.859 383 V CB 1.652 33.069 31.823 -0.676 0.000 0.988 383 V HN 0.610 nan 8.190 nan 0.000 0.431 384 I N 3.920 124.289 120.570 -0.335 0.000 2.337 384 I HA 0.337 4.564 4.170 0.094 0.000 0.285 384 I C -0.288 175.713 176.117 -0.194 0.000 1.041 384 I CA -0.187 60.957 61.300 -0.261 0.000 1.199 384 I CB 1.126 38.942 38.000 -0.307 0.000 1.370 384 I HN 0.506 nan 8.210 nan 0.000 0.470 385 D N 6.893 127.193 120.400 -0.168 0.000 2.264 385 D HA 0.134 4.830 4.640 0.094 0.000 0.250 385 D C 0.084 176.376 176.300 -0.013 0.000 1.113 385 D CA 0.178 54.120 54.000 -0.097 0.000 0.871 385 D CB 0.899 41.664 40.800 -0.058 0.000 1.167 385 D HN 0.518 nan 8.370 nan 0.000 0.447 386 E N 1.474 121.680 120.200 0.010 0.000 2.252 386 E HA -0.239 4.167 4.350 0.094 0.000 0.199 386 E C 0.329 176.958 176.600 0.049 0.000 1.352 386 E CA 0.390 56.807 56.400 0.028 0.000 0.682 386 E CB -1.132 28.584 29.700 0.027 0.000 1.142 386 E HN 0.513 nan 8.360 nan 0.000 0.367 387 A N 1.367 124.225 122.820 0.065 0.000 2.015 387 A HA -0.213 4.163 4.320 0.094 0.000 0.219 387 A C 1.841 179.481 177.584 0.092 0.000 1.163 387 A CA 1.687 53.788 52.037 0.106 0.000 0.646 387 A CB -0.100 18.997 19.000 0.160 0.000 0.806 387 A HN 0.553 nan 8.150 nan 0.000 0.448 388 D N 0.503 120.945 120.400 0.070 0.000 2.117 388 D HA -0.118 4.578 4.640 0.094 0.000 0.197 388 D C 1.842 178.154 176.300 0.020 0.000 0.987 388 D CA 2.197 56.224 54.000 0.044 0.000 0.829 388 D CB -0.791 40.033 40.800 0.041 0.000 0.961 388 D HN 0.418 nan 8.370 nan 0.000 0.460 389 K N 0.961 121.375 120.400 0.023 0.000 2.057 389 K HA 0.038 4.414 4.320 0.094 0.000 0.207 389 K C 2.289 178.887 176.600 -0.003 0.000 1.049 389 K CA 1.653 57.943 56.287 0.005 0.000 0.931 389 K CB -0.979 31.532 32.500 0.020 0.000 0.714 389 K HN 0.095 nan 8.250 nan 0.000 0.440 390 M N 0.511 120.151 119.600 0.066 0.000 2.106 390 M HA -0.078 4.459 4.480 0.094 0.000 0.259 390 M C 2.317 178.630 176.300 0.021 0.000 1.068 390 M CA 1.270 56.648 55.300 0.131 0.000 1.100 390 M CB -0.911 31.804 32.600 0.191 0.000 1.351 390 M HN 0.340 nan 8.290 nan 0.000 0.404 391 L N 0.491 121.725 121.223 0.018 0.000 2.005 391 L HA -0.237 4.160 4.340 0.094 0.000 0.207 391 L C 1.838 178.661 176.870 -0.079 0.000 1.072 391 L CA 2.088 56.919 54.840 -0.016 0.000 0.744 391 L CB -1.027 41.032 42.059 0.000 0.000 0.895 391 L HN 0.269 nan 8.230 nan 0.000 0.433 392 D N -0.311 120.039 120.400 -0.084 0.000 2.203 392 D HA -0.267 4.430 4.640 0.094 0.000 0.199 392 D C 2.076 178.260 176.300 -0.193 0.000 0.997 392 D CA 1.522 55.457 54.000 -0.109 0.000 0.863 392 D CB -0.099 40.650 40.800 -0.085 0.000 0.928 392 D HN 0.403 nan 8.370 nan 0.000 0.458 393 M N -0.518 118.883 119.600 -0.332 0.000 2.495 393 M HA 0.037 4.573 4.480 0.094 0.000 0.237 393 M C -0.328 175.559 176.300 -0.688 0.000 1.131 393 M CA 0.231 55.148 55.300 -0.639 0.000 1.032 393 M CB 0.307 32.275 32.600 -1.054 0.000 1.513 393 M HN -0.135 nan 8.290 nan 0.000 0.488 394 E N -0.780 119.211 120.200 -0.348 0.000 2.416 394 E HA -0.225 4.182 4.350 0.094 0.000 0.249 394 E C -0.188 176.403 176.600 -0.014 0.000 1.124 394 E CA -0.023 56.288 56.400 -0.148 0.000 0.732 394 E CB -1.753 27.886 29.700 -0.102 0.000 1.286 394 E HN 0.390 nan 8.360 nan 0.000 0.394 395 F N -0.008 119.958 119.950 0.027 0.000 2.797 395 F HA 0.009 4.542 4.527 0.010 0.000 0.302 395 F C 2.184 178.010 175.800 0.043 0.000 1.130 395 F CA 0.684 58.701 58.000 0.029 0.000 1.387 395 F CB -0.046 38.968 39.000 0.022 0.000 1.107 395 F HN -0.051 nan 8.300 nan 0.000 0.577 396 E N 0.330 120.661 120.200 0.219 0.000 2.086 396 E HA -0.219 4.188 4.350 0.094 0.000 0.200 396 E C -0.288 176.397 176.600 0.142 0.000 1.012 396 E CA 1.751 58.257 56.400 0.177 0.000 0.812 396 E CB -1.809 27.959 29.700 0.114 0.000 0.743 396 E HN 0.388 nan 8.360 nan 0.000 0.453 397 P HA -0.142 nan 4.420 nan 0.000 0.215 397 P C 1.512 178.857 177.300 0.075 0.000 1.157 397 P CA 1.472 64.623 63.100 0.085 0.000 0.868 397 P CB -0.107 31.639 31.700 0.076 0.000 0.788 398 Q N -0.863 118.986 119.800 0.082 0.000 2.084 398 Q HA -0.097 4.299 4.340 0.094 0.000 0.202 398 Q C 2.168 178.174 176.000 0.009 0.000 0.978 398 Q CA 1.284 57.102 55.803 0.026 0.000 0.844 398 Q CB -0.883 27.837 28.738 -0.029 0.000 0.898 398 Q HN 0.255 nan 8.270 nan 0.000 0.426 399 I N 0.008 120.601 120.570 0.039 0.000 2.179 399 I HA -0.293 3.933 4.170 0.094 0.000 0.242 399 I C 2.495 178.629 176.117 0.028 0.000 1.088 399 I CA 1.138 62.440 61.300 0.004 0.000 1.357 399 I CB -0.264 37.746 38.000 0.016 0.000 1.051 399 I HN 0.133 nan 8.210 nan 0.000 0.409 400 R N 1.346 121.905 120.500 0.099 0.000 2.117 400 R HA -0.224 4.173 4.340 0.094 0.000 0.243 400 R C 2.198 178.529 176.300 0.050 0.000 1.143 400 R CA 1.740 57.903 56.100 0.105 0.000 0.968 400 R CB -0.043 30.319 30.300 0.103 0.000 0.863 400 R HN 0.308 nan 8.270 nan 0.000 0.444 401 K N -0.376 120.043 120.400 0.031 0.000 2.167 401 K HA -0.043 4.334 4.320 0.094 0.000 0.203 401 K C 2.013 178.612 176.600 -0.002 0.000 1.052 401 K CA 1.122 57.417 56.287 0.014 0.000 0.956 401 K CB 0.020 32.526 32.500 0.011 0.000 0.735 401 K HN 0.188 nan 8.250 nan 0.000 0.451 402 I N 1.198 121.758 120.570 -0.017 0.000 2.202 402 I HA -0.252 3.975 4.170 0.094 0.000 0.242 402 I C 1.933 178.030 176.117 -0.033 0.000 1.091 402 I CA 1.108 62.387 61.300 -0.034 0.000 1.368 402 I CB -0.133 37.830 38.000 -0.061 0.000 1.058 402 I HN 0.089 nan 8.210 nan 0.000 0.410 403 L N -0.199 121.004 121.223 -0.033 0.000 2.265 403 L HA -0.197 4.199 4.340 0.094 0.000 0.215 403 L C 2.400 179.270 176.870 -0.000 0.000 1.117 403 L CA 0.570 55.394 54.840 -0.027 0.000 0.782 403 L CB -0.572 41.478 42.059 -0.015 0.000 0.914 403 L HN 0.303 nan 8.230 nan 0.000 0.441 404 L N 0.925 122.152 121.223 0.008 0.000 2.093 404 L HA -0.179 4.218 4.340 0.094 0.000 0.208 404 L C 2.642 179.516 176.870 0.006 0.000 1.085 404 L CA 2.402 57.249 54.840 0.012 0.000 0.755 404 L CB -1.362 40.705 42.059 0.014 0.000 0.904 404 L HN 0.360 nan 8.230 nan 0.000 0.435 405 D N -1.596 118.803 120.400 -0.001 0.000 2.323 405 D HA 0.131 4.828 4.640 0.094 0.000 0.209 405 D C 1.087 177.386 176.300 -0.001 0.000 0.973 405 D CA 0.386 54.385 54.000 -0.001 0.000 0.874 405 D CB -0.078 40.719 40.800 -0.005 0.000 0.930 405 D HN 0.092 nan 8.370 nan 0.000 0.521 406 V N 1.393 121.304 119.914 -0.006 0.000 2.775 406 V HA 0.318 4.494 4.120 0.094 0.000 0.299 406 V C 0.832 176.929 176.094 0.005 0.000 1.062 406 V CA -0.799 61.498 62.300 -0.005 0.000 1.063 406 V CB 1.321 33.130 31.823 -0.023 0.000 0.994 406 V HN 0.639 nan 8.190 nan 0.000 0.483 407 R N 6.187 126.695 120.500 0.013 0.000 2.539 407 R HA 0.332 4.728 4.340 0.094 0.000 0.275 407 R C -1.926 174.386 176.300 0.020 0.000 1.077 407 R CA -1.285 54.827 56.100 0.020 0.000 1.097 407 R CB 0.102 30.419 30.300 0.028 0.000 1.018 407 R HN 0.438 nan 8.270 nan 0.000 0.483 408 P HA -0.139 nan 4.420 nan 0.000 0.221 408 P C -0.556 176.761 177.300 0.028 0.000 1.150 408 P CA 1.094 64.208 63.100 0.024 0.000 0.800 408 P CB -0.022 31.692 31.700 0.024 0.000 0.787 409 D N 1.709 122.130 120.400 0.034 0.000 2.563 409 D HA 0.110 4.807 4.640 0.094 0.000 0.222 409 D C 0.396 176.730 176.300 0.057 0.000 1.145 409 D CA -0.330 53.697 54.000 0.044 0.000 1.001 409 D CB 0.124 40.952 40.800 0.046 0.000 1.049 409 D HN 0.353 nan 8.370 nan 0.000 0.515 410 R N -0.301 120.223 120.500 0.040 0.000 2.867 410 R HA 0.539 4.935 4.340 0.094 0.000 0.268 410 R C -0.797 175.498 176.300 -0.008 0.000 1.014 410 R CA -1.091 55.026 56.100 0.027 0.000 0.946 410 R CB 1.702 31.997 30.300 -0.009 0.000 1.208 410 R HN 0.064 nan 8.270 nan 0.000 0.477 411 Q N 0.855 120.612 119.800 -0.071 0.000 2.230 411 Q HA 0.365 4.762 4.340 0.094 0.000 0.253 411 Q C -1.223 174.592 176.000 -0.308 0.000 0.919 411 Q CA -0.506 55.209 55.803 -0.146 0.000 0.908 411 Q CB 2.080 30.746 28.738 -0.120 0.000 1.245 411 Q HN 0.703 nan 8.270 nan 0.000 0.437 412 T N 2.580 116.985 114.554 -0.248 0.000 2.879 412 T HA 0.467 4.873 4.350 0.094 0.000 0.290 412 T C -1.107 173.449 174.700 -0.239 0.000 0.993 412 T CA -0.537 61.403 62.100 -0.267 0.000 0.975 412 T CB 1.329 70.118 68.868 -0.131 0.000 0.981 412 T HN 0.373 nan 8.240 nan 0.000 0.439 413 V N 4.201 123.926 119.914 -0.315 0.000 2.513 413 V HA 0.616 4.793 4.120 0.094 0.000 0.299 413 V C -0.232 175.747 176.094 -0.192 0.000 1.035 413 V CA -0.828 61.351 62.300 -0.202 0.000 0.889 413 V CB 1.917 33.648 31.823 -0.154 0.000 0.988 413 V HN 0.854 nan 8.190 nan 0.000 0.440 414 M N 4.128 123.665 119.600 -0.105 0.000 2.395 414 M HA 0.589 5.125 4.480 0.094 0.000 0.307 414 M C -0.313 175.950 176.300 -0.061 0.000 1.091 414 M CA -0.270 54.986 55.300 -0.074 0.000 0.919 414 M CB 2.306 34.927 32.600 0.036 0.000 1.662 414 M HN 0.937 nan 8.290 nan 0.000 0.440 415 T N 0.232 114.754 114.554 -0.053 0.000 2.950 415 T HA 0.807 5.214 4.350 0.094 0.000 0.288 415 T C -0.661 174.034 174.700 -0.008 0.000 1.035 415 T CA -0.727 61.359 62.100 -0.024 0.000 1.028 415 T CB 1.895 70.785 68.868 0.037 0.000 1.109 415 T HN 0.665 nan 8.240 nan 0.000 0.514 416 S N -0.929 114.755 115.700 -0.026 0.000 2.578 416 S HA 0.565 5.091 4.470 0.094 0.000 0.285 416 S C 0.630 175.210 174.600 -0.034 0.000 1.126 416 S CA -0.120 58.081 58.200 0.001 0.000 0.878 416 S CB 0.890 64.127 63.200 0.061 0.000 1.091 416 S HN 1.292 nan 8.310 nan 0.000 0.450 417 A N 2.348 125.164 122.820 -0.007 0.000 2.119 417 A HA 0.369 4.745 4.320 0.094 0.000 0.216 417 A C 1.038 178.618 177.584 -0.007 0.000 1.152 417 A CA 1.535 53.564 52.037 -0.013 0.000 0.708 417 A CB -0.557 18.445 19.000 0.003 0.000 0.805 417 A HN 1.312 nan 8.150 nan 0.000 0.460 418 T N -6.739 107.828 114.554 0.022 0.000 2.841 418 T HA 0.476 4.882 4.350 0.094 0.000 0.296 418 T C -0.713 174.097 174.700 0.184 0.000 1.166 418 T CA -0.603 61.543 62.100 0.076 0.000 1.007 418 T CB 1.270 70.184 68.868 0.077 0.000 1.253 418 T HN 0.385 nan 8.240 nan 0.000 0.511 419 W N 2.641 123.900 121.300 -0.069 0.000 1.187 419 W HA 0.298 5.013 4.660 0.092 0.000 0.297 419 W C -2.715 173.809 176.519 0.009 0.000 0.842 419 W CA -1.871 55.438 57.345 -0.061 0.000 2.286 419 W CB 0.985 30.371 29.460 -0.124 0.000 1.736 419 W HN 0.592 nan 8.180 nan 0.000 0.507 420 P HA 0.115 nan 4.420 nan 0.000 0.276 420 P C 0.679 177.809 177.300 -0.284 0.000 1.261 420 P CA 0.272 63.293 63.100 -0.132 0.000 0.800 420 P CB 1.389 33.054 31.700 -0.059 0.000 1.066 421 D N -0.216 120.041 120.400 -0.237 0.000 2.182 421 D HA -0.131 4.565 4.640 0.094 0.000 0.201 421 D C 1.801 177.955 176.300 -0.243 0.000 0.986 421 D CA 2.057 55.898 54.000 -0.266 0.000 0.847 421 D CB -0.735 39.962 40.800 -0.172 0.000 0.942 421 D HN 0.524 nan 8.370 nan 0.000 0.467 422 T N -1.495 112.955 114.554 -0.174 0.000 2.821 422 T HA -0.072 4.334 4.350 0.094 0.000 0.267 422 T C 2.214 176.825 174.700 -0.148 0.000 1.046 422 T CA 0.706 62.724 62.100 -0.136 0.000 1.139 422 T CB -0.601 68.214 68.868 -0.088 0.000 0.871 422 T HN -0.018 nan 8.240 nan 0.000 0.454 423 V N 1.748 121.566 119.914 -0.160 0.000 2.453 423 V HA -0.070 4.106 4.120 0.094 0.000 0.247 423 V C 2.893 178.849 176.094 -0.230 0.000 1.048 423 V CA 1.398 63.634 62.300 -0.107 0.000 1.049 423 V CB -0.644 31.187 31.823 0.015 0.000 0.672 423 V HN 0.417 nan 8.190 nan 0.000 0.457 424 R N -0.274 119.866 120.500 -0.601 0.000 2.083 424 R HA -0.202 4.194 4.340 0.094 0.000 0.237 424 R C 2.520 178.627 176.300 -0.321 0.000 1.137 424 R CA 1.900 57.529 56.100 -0.785 0.000 0.951 424 R CB -0.639 29.089 30.300 -0.954 0.000 0.851 424 R HN 0.457 nan 8.270 nan 0.000 0.434 425 Q N 0.612 120.258 119.800 -0.257 0.000 2.050 425 Q HA -0.114 4.283 4.340 0.094 0.000 0.202 425 Q C 2.212 178.094 176.000 -0.196 0.000 0.980 425 Q CA 1.471 57.165 55.803 -0.181 0.000 0.840 425 Q CB -0.646 28.000 28.738 -0.153 0.000 0.898 425 Q HN 0.335 nan 8.270 nan 0.000 0.424 426 L N 0.642 121.742 121.223 -0.206 0.000 2.013 426 L HA -0.198 4.198 4.340 0.094 0.000 0.212 426 L C 2.368 178.971 176.870 -0.446 0.000 1.073 426 L CA 2.423 57.073 54.840 -0.316 0.000 0.753 426 L CB -1.163 40.789 42.059 -0.179 0.000 0.890 426 L HN 0.340 nan 8.230 nan 0.000 0.432 427 A N -0.809 121.927 122.820 -0.140 0.000 1.869 427 A HA -0.259 4.117 4.320 0.094 0.000 0.218 427 A C 2.097 179.665 177.584 -0.027 0.000 1.203 427 A CA 2.300 54.362 52.037 0.043 0.000 0.638 427 A CB -1.130 18.051 19.000 0.302 0.000 0.831 427 A HN 0.415 nan 8.150 nan 0.000 0.450 428 L N 0.759 121.958 121.223 -0.040 0.000 2.450 428 L HA -0.095 4.302 4.340 0.094 0.000 0.224 428 L C 2.671 179.488 176.870 -0.089 0.000 1.149 428 L CA 1.872 56.694 54.840 -0.029 0.000 0.816 428 L CB -0.561 41.484 42.059 -0.023 0.000 0.932 428 L HN 0.614 nan 8.230 nan 0.000 0.449 429 S N -2.258 113.301 115.700 -0.234 0.000 2.527 429 S HA -0.059 4.467 4.470 0.094 0.000 0.222 429 S C 1.591 176.091 174.600 -0.166 0.000 0.985 429 S CA 0.287 58.335 58.200 -0.253 0.000 0.921 429 S CB -0.228 62.759 63.200 -0.356 0.000 0.772 429 S HN 0.410 nan 8.310 nan 0.000 0.529 430 Y N 1.042 121.345 120.300 0.006 0.000 2.558 430 Y HA 0.540 5.143 4.550 0.089 0.000 0.273 430 Y C 0.721 176.613 175.900 -0.013 0.000 1.100 430 Y CA -1.005 57.090 58.100 -0.008 0.000 1.276 430 Y CB -0.035 38.415 38.460 -0.016 0.000 1.196 430 Y HN 0.180 nan 8.280 nan 0.000 0.527 431 L N 0.796 122.102 121.223 0.138 0.000 2.334 431 L HA 0.525 4.921 4.340 0.094 0.000 0.272 431 L C -0.683 176.220 176.870 0.054 0.000 1.020 431 L CA -1.024 53.866 54.840 0.082 0.000 0.812 431 L CB 1.794 43.901 42.059 0.080 0.000 1.264 431 L HN -0.224 nan 8.230 nan 0.000 0.439 432 K N 0.812 121.237 120.400 0.041 0.000 2.221 432 K HA 0.337 4.713 4.320 0.094 0.000 0.258 432 K C -1.054 175.567 176.600 0.036 0.000 0.944 432 K CA -0.850 55.458 56.287 0.035 0.000 0.823 432 K CB 1.216 33.735 32.500 0.031 0.000 1.113 432 K HN 0.464 nan 8.250 nan 0.000 0.431 433 D N 1.947 122.369 120.400 0.036 0.000 2.755 433 D HA -0.135 4.562 4.640 0.094 0.000 0.227 433 D C -2.258 174.065 176.300 0.038 0.000 1.211 433 D CA 0.507 54.529 54.000 0.037 0.000 0.663 433 D CB -1.112 39.709 40.800 0.034 0.000 0.983 433 D HN 0.350 nan 8.370 nan 0.000 0.407 434 P HA 0.302 nan 4.420 nan 0.000 0.284 434 P C 0.234 177.554 177.300 0.033 0.000 1.258 434 P CA -0.644 62.478 63.100 0.038 0.000 0.824 434 P CB 1.089 32.819 31.700 0.050 0.000 1.038 435 M N 1.440 121.049 119.600 0.015 0.000 2.613 435 M HA 0.541 5.078 4.480 0.094 0.000 0.301 435 M C 0.225 176.502 176.300 -0.038 0.000 1.205 435 M CA -0.914 54.388 55.300 0.003 0.000 0.950 435 M CB 1.606 34.210 32.600 0.007 0.000 1.585 435 M HN 0.292 nan 8.290 nan 0.000 0.490 436 I N 0.569 121.103 120.570 -0.060 0.000 2.647 436 I HA 0.555 4.781 4.170 0.094 0.000 0.295 436 I C -1.684 174.372 176.117 -0.100 0.000 1.078 436 I CA -0.809 60.404 61.300 -0.145 0.000 1.048 436 I CB 1.877 39.740 38.000 -0.228 0.000 1.239 436 I HN 0.337 nan 8.210 nan 0.000 0.421 437 V N 7.495 127.331 119.914 -0.131 0.000 2.487 437 V HA 0.375 4.552 4.120 0.094 0.000 0.298 437 V C -1.225 174.824 176.094 -0.074 0.000 1.028 437 V CA -0.482 61.773 62.300 -0.075 0.000 0.860 437 V CB 1.548 33.328 31.823 -0.072 0.000 0.991 437 V HN 0.627 nan 8.190 nan 0.000 0.427 438 Y N 4.210 124.421 120.300 -0.148 0.000 2.402 438 Y HA 0.547 5.155 4.550 0.096 0.000 0.325 438 Y C 0.145 175.990 175.900 -0.092 0.000 1.009 438 Y CA -0.881 57.131 58.100 -0.147 0.000 1.278 438 Y CB 1.577 39.942 38.460 -0.159 0.000 1.105 438 Y HN 0.514 nan 8.280 nan 0.000 0.476 439 V N 0.000 120.037 119.914 0.206 0.000 2.409 439 V HA 0.000 4.176 4.120 0.094 0.000 0.244 439 V CA 0.000 62.362 62.300 0.104 0.000 1.235 439 V CB 0.000 31.851 31.823 0.046 0.000 1.184 439 V HN 0.000 nan 8.190 nan 0.000 0.556