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 3e05_1_F DATA FIRST_RESID 213 DATA SEQUENCE QYPVIGIDDD EFATAKKLIT KQEVRAVTLS KLRLQDDLVM WDIGAGSASV DATA SEQUENCE SIEASNLMPN GRIFALERNP QYLGFIRDNL KKFVARNVTL VEAFAPEGLD DATA SEQUENCE DLPDPDRVFI GGSGGMLEEI IDAVDRRLKS EGVIVLNAVT LDTLTKAVEF DATA SEQUENCE LEDHGYMVEV ACVNVAKTKG XXXXKMFESH NPVYIITAWK S 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 213 Q HA 0.000 nan 4.340 nan 0.000 0.214 213 Q C 0.000 175.715 176.000 -0.474 0.000 1.003 213 Q CA 0.000 55.631 55.803 -0.287 0.000 1.022 213 Q CB 0.000 28.657 28.738 -0.135 0.000 1.108 214 Y N 1.081 121.408 120.300 0.046 0.000 2.524 214 Y HA 0.647 5.197 4.550 -0.001 0.000 0.344 214 Y C -1.734 174.188 175.900 0.036 0.000 1.012 214 Y CA -1.724 56.415 58.100 0.064 0.000 1.068 214 Y CB 1.060 39.615 38.460 0.157 0.000 1.249 214 Y HN 0.480 nan 8.280 nan 0.000 0.468 215 P HA 0.121 nan 4.420 nan 0.000 0.274 215 P C 0.531 177.878 177.300 0.079 0.000 1.256 215 P CA -0.308 62.850 63.100 0.095 0.000 0.795 215 P CB 1.355 33.097 31.700 0.070 0.000 1.038 216 V N 0.431 120.372 119.914 0.045 0.000 2.270 216 V HA -0.122 3.997 4.120 -0.001 0.000 0.245 216 V C 1.474 177.573 176.094 0.008 0.000 1.043 216 V CA 1.840 64.156 62.300 0.027 0.000 1.014 216 V CB -0.902 30.930 31.823 0.015 0.000 0.645 216 V HN 0.596 nan 8.190 nan 0.000 0.447 217 I N -3.916 116.656 120.570 0.004 0.000 3.002 217 I HA 0.834 5.004 4.170 -0.001 0.000 0.310 217 I C 0.515 176.636 176.117 0.007 0.000 1.087 217 I CA -0.291 61.004 61.300 -0.008 0.000 1.017 217 I CB 1.980 39.965 38.000 -0.025 0.000 1.226 217 I HN 0.293 nan 8.210 nan 0.000 0.443 218 G N 3.508 112.312 108.800 0.007 0.000 2.165 218 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.226 218 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.226 218 G C -0.200 174.733 174.900 0.056 0.000 1.035 218 G CA -0.097 45.018 45.100 0.026 0.000 0.744 218 G HN 0.691 nan 8.290 nan 0.000 0.501 219 I N 1.026 121.634 120.570 0.062 0.000 2.683 219 I HA 0.074 4.243 4.170 -0.001 0.000 0.286 219 I C 1.016 177.224 176.117 0.153 0.000 1.175 219 I CA -0.268 61.072 61.300 0.066 0.000 1.429 219 I CB 0.482 38.383 38.000 -0.166 0.000 1.371 219 I HN 0.162 nan 8.210 nan 0.000 0.569 220 D N 5.580 126.058 120.400 0.129 0.000 2.488 220 D HA -0.099 4.540 4.640 -0.001 0.000 0.238 220 D C 0.674 177.104 176.300 0.217 0.000 1.138 220 D CA 0.022 54.104 54.000 0.136 0.000 0.873 220 D CB 0.942 41.808 40.800 0.110 0.000 1.183 220 D HN 0.487 nan 8.370 nan 0.000 0.458 221 D N 2.374 122.884 120.400 0.183 0.000 2.149 221 D HA -0.163 4.477 4.640 -0.001 0.000 0.198 221 D C 1.020 177.448 176.300 0.214 0.000 0.990 221 D CA 1.001 55.119 54.000 0.197 0.000 0.839 221 D CB 0.038 40.864 40.800 0.044 0.000 0.948 221 D HN 0.483 nan 8.370 nan 0.000 0.460 222 D N 0.436 120.912 120.400 0.127 0.000 2.378 222 D HA -0.085 4.555 4.640 -0.001 0.000 0.222 222 D C 1.618 177.968 176.300 0.083 0.000 0.980 222 D CA 0.429 54.479 54.000 0.084 0.000 0.907 222 D CB 0.031 40.865 40.800 0.056 0.000 0.899 222 D HN 0.235 nan 8.370 nan 0.000 0.527 223 E N -0.459 119.798 120.200 0.095 0.000 2.371 223 E HA 0.006 4.355 4.350 -0.001 0.000 0.194 223 E C 0.152 176.724 176.600 -0.047 0.000 1.012 223 E CA 0.075 56.480 56.400 0.008 0.000 0.860 223 E CB 0.095 29.789 29.700 -0.010 0.000 0.811 223 E HN 0.292 nan 8.360 nan 0.000 0.502 224 F N 0.975 120.975 119.950 0.083 0.000 2.404 224 F HA 0.369 4.896 4.527 -0.001 0.000 0.345 224 F C 0.786 176.545 175.800 -0.069 0.000 1.110 224 F CA -0.976 57.061 58.000 0.061 0.000 1.130 224 F CB 0.867 39.844 39.000 -0.039 0.000 1.129 224 F HN -0.229 nan 8.300 nan 0.000 0.500 225 A N 2.943 125.819 122.820 0.094 0.000 2.522 225 A HA 0.458 4.778 4.320 -0.001 0.000 0.256 225 A C 0.316 177.587 177.584 -0.522 0.000 1.086 225 A CA 0.542 52.504 52.037 -0.125 0.000 0.763 225 A CB -0.055 18.986 19.000 0.068 0.000 1.024 225 A HN 0.786 nan 8.150 nan 0.000 0.502 226 T N 0.264 114.267 114.554 -0.917 0.000 2.718 226 T HA 0.638 4.987 4.350 -0.001 0.000 0.306 226 T C -0.696 173.482 174.700 -0.871 0.000 1.485 226 T CA 0.286 61.749 62.100 -1.060 0.000 0.997 226 T CB 1.200 69.821 68.868 -0.412 0.000 1.504 226 T HN 1.718 nan 8.240 nan 0.000 0.497 227 A N 1.439 124.007 122.820 -0.420 0.000 2.322 227 A HA 0.797 5.116 4.320 -0.001 0.000 0.327 227 A C -0.337 177.206 177.584 -0.069 0.000 1.134 227 A CA -0.726 51.274 52.037 -0.060 0.000 0.831 227 A CB 1.029 20.164 19.000 0.225 0.000 1.288 227 A HN 0.860 nan 8.150 nan 0.000 0.472 228 K N 0.857 121.253 120.400 -0.007 0.000 2.451 228 K HA 0.089 4.408 4.320 -0.001 0.000 0.280 228 K C -0.157 176.437 176.600 -0.010 0.000 1.020 228 K CA 0.412 56.693 56.287 -0.011 0.000 1.008 228 K CB 0.083 32.592 32.500 0.015 0.000 0.917 228 K HN 0.622 nan 8.250 nan 0.000 0.478 229 K N 1.485 121.863 120.400 -0.036 0.000 3.547 229 K HA -0.226 4.094 4.320 -0.001 0.000 0.309 229 K C 0.737 177.305 176.600 -0.054 0.000 1.324 229 K CA 1.086 57.352 56.287 -0.035 0.000 0.988 229 K CB -1.394 31.107 32.500 0.002 0.000 1.261 229 K HN 0.623 nan 8.250 nan 0.000 0.444 230 L N 1.084 122.250 121.223 -0.094 0.000 2.130 230 L HA 0.285 4.625 4.340 -0.001 0.000 0.200 230 L C 1.191 177.961 176.870 -0.167 0.000 1.075 230 L CA 0.841 55.588 54.840 -0.156 0.000 0.768 230 L CB 0.068 41.958 42.059 -0.283 0.000 0.933 230 L HN 0.313 nan 8.230 nan 0.000 0.451 231 I N 0.828 121.284 120.570 -0.190 0.000 2.775 231 I HA -0.087 4.083 4.170 -0.001 0.000 0.290 231 I C -0.161 175.845 176.117 -0.185 0.000 1.203 231 I CA 0.151 61.317 61.300 -0.224 0.000 1.433 231 I CB 0.587 38.431 38.000 -0.260 0.000 1.354 231 I HN 0.194 nan 8.210 nan 0.000 0.579 232 T N 8.378 122.822 114.554 -0.183 0.000 2.750 232 T HA 0.100 4.450 4.350 -0.001 0.000 0.286 232 T C 0.111 174.686 174.700 -0.208 0.000 0.911 232 T CA -0.346 61.666 62.100 -0.147 0.000 1.130 232 T CB -0.167 68.630 68.868 -0.119 0.000 0.873 232 T HN 0.479 nan 8.240 nan 0.000 0.536 233 K N 2.553 122.840 120.400 -0.188 0.000 2.276 233 K HA 0.038 4.358 4.320 -0.001 0.000 0.259 233 K C 1.677 178.197 176.600 -0.134 0.000 1.001 233 K CA -0.402 55.771 56.287 -0.190 0.000 0.927 233 K CB 0.561 32.890 32.500 -0.284 0.000 0.969 233 K HN 0.610 nan 8.250 nan 0.000 0.490 234 Q N 1.577 121.327 119.800 -0.084 0.000 2.096 234 Q HA -0.291 4.049 4.340 -0.001 0.000 0.208 234 Q C 1.012 176.991 176.000 -0.036 0.000 0.993 234 Q CA 2.134 57.908 55.803 -0.047 0.000 0.862 234 Q CB 0.167 28.911 28.738 0.010 0.000 0.915 234 Q HN 0.544 nan 8.270 nan 0.000 0.416 235 E N -0.439 119.759 120.200 -0.002 0.000 2.046 235 E HA -0.117 4.233 4.350 -0.001 0.000 0.190 235 E C 2.019 178.606 176.600 -0.021 0.000 0.982 235 E CA 1.247 57.651 56.400 0.006 0.000 0.800 235 E CB -0.171 29.559 29.700 0.050 0.000 0.756 235 E HN 0.132 nan 8.360 nan 0.000 0.449 236 V N 0.979 120.876 119.914 -0.028 0.000 2.515 236 V HA -0.226 3.894 4.120 -0.001 0.000 0.250 236 V C 2.396 178.433 176.094 -0.094 0.000 1.058 236 V CA 1.678 63.949 62.300 -0.048 0.000 1.064 236 V CB -0.375 31.424 31.823 -0.040 0.000 0.675 236 V HN 0.201 nan 8.190 nan 0.000 0.461 237 R N 0.134 120.560 120.500 -0.123 0.000 2.083 237 R HA -0.184 4.155 4.340 -0.001 0.000 0.237 237 R C 2.297 178.502 176.300 -0.159 0.000 1.137 237 R CA 1.788 57.779 56.100 -0.181 0.000 0.951 237 R CB -0.410 29.774 30.300 -0.194 0.000 0.851 237 R HN 0.493 nan 8.270 nan 0.000 0.434 238 A N 0.179 122.937 122.820 -0.105 0.000 1.902 238 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 238 A C 2.262 179.797 177.584 -0.081 0.000 1.181 238 A CA 1.526 53.514 52.037 -0.083 0.000 0.623 238 A CB -0.459 18.510 19.000 -0.051 0.000 0.818 238 A HN 0.230 nan 8.150 nan 0.000 0.443 239 V N -0.326 119.546 119.914 -0.071 0.000 2.295 239 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 239 V C 2.717 178.764 176.094 -0.079 0.000 1.049 239 V CA 2.467 64.731 62.300 -0.060 0.000 1.024 239 V CB -1.417 30.383 31.823 -0.039 0.000 0.648 239 V HN 0.584 nan 8.190 nan 0.000 0.447 240 T N 0.548 115.030 114.554 -0.119 0.000 2.684 240 T HA -0.176 4.174 4.350 -0.001 0.000 0.267 240 T C 1.890 176.476 174.700 -0.190 0.000 1.036 240 T CA 1.690 63.684 62.100 -0.178 0.000 1.148 240 T CB -0.344 68.315 68.868 -0.349 0.000 0.863 240 T HN 0.299 nan 8.240 nan 0.000 0.436 241 L N 1.337 122.447 121.223 -0.189 0.000 2.093 241 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 241 L C 2.923 179.734 176.870 -0.099 0.000 1.085 241 L CA 1.405 56.156 54.840 -0.148 0.000 0.755 241 L CB -0.643 41.338 42.059 -0.131 0.000 0.904 241 L HN 0.397 nan 8.230 nan 0.000 0.435 242 S N -0.475 115.173 115.700 -0.086 0.000 2.368 242 S HA -0.146 4.324 4.470 -0.001 0.000 0.224 242 S C 1.954 176.510 174.600 -0.072 0.000 1.029 242 S CA 0.676 58.834 58.200 -0.070 0.000 0.988 242 S CB -0.160 63.005 63.200 -0.058 0.000 0.838 242 S HN 0.261 nan 8.310 nan 0.000 0.462 243 K N 1.150 121.509 120.400 -0.068 0.000 2.365 243 K HA 0.255 4.575 4.320 -0.001 0.000 0.199 243 K C 1.816 178.383 176.600 -0.055 0.000 1.045 243 K CA 0.359 56.610 56.287 -0.059 0.000 0.962 243 K CB -0.542 31.945 32.500 -0.021 0.000 0.759 243 K HN 0.447 nan 8.250 nan 0.000 0.469 244 L N 0.033 121.223 121.223 -0.055 0.000 2.478 244 L HA 0.071 4.411 4.340 -0.001 0.000 0.223 244 L C 0.560 177.402 176.870 -0.047 0.000 1.140 244 L CA 0.049 54.868 54.840 -0.036 0.000 0.842 244 L CB -0.213 41.822 42.059 -0.039 0.000 0.953 244 L HN 0.164 nan 8.230 nan 0.000 0.452 245 R N 0.741 121.201 120.500 -0.067 0.000 3.267 245 R HA -0.169 4.170 4.340 -0.001 0.000 0.254 245 R C -0.652 175.618 176.300 -0.051 0.000 0.993 245 R CA 0.030 56.086 56.100 -0.074 0.000 0.670 245 R CB -1.594 28.644 30.300 -0.104 0.000 1.125 245 R HN 0.245 nan 8.270 nan 0.000 0.434 246 L N 1.763 122.960 121.223 -0.043 0.000 2.397 246 L HA 0.221 4.561 4.340 -0.001 0.000 0.271 246 L C 0.925 177.780 176.870 -0.025 0.000 1.148 246 L CA 0.238 55.061 54.840 -0.029 0.000 0.825 246 L CB 1.014 43.056 42.059 -0.029 0.000 1.117 246 L HN 0.386 nan 8.230 nan 0.000 0.456 247 Q N 0.733 120.523 119.800 -0.016 0.000 2.501 247 Q HA 0.376 4.715 4.340 -0.001 0.000 0.288 247 Q C -1.459 174.538 176.000 -0.005 0.000 1.051 247 Q CA -1.047 54.749 55.803 -0.012 0.000 0.788 247 Q CB 2.071 30.802 28.738 -0.013 0.000 1.469 247 Q HN 0.378 nan 8.270 nan 0.000 0.416 248 D N 0.451 120.850 120.400 -0.002 0.000 2.390 248 D HA 0.008 4.648 4.640 -0.001 0.000 0.236 248 D C -0.079 176.225 176.300 0.008 0.000 1.189 248 D CA 1.184 55.186 54.000 0.003 0.000 0.887 248 D CB 0.378 41.180 40.800 0.003 0.000 1.198 248 D HN 0.657 nan 8.370 nan 0.000 0.444 249 D N -0.407 120.001 120.400 0.013 0.000 3.006 249 D HA -0.193 4.446 4.640 -0.001 0.000 0.205 249 D C -0.008 176.310 176.300 0.029 0.000 1.075 249 D CA 0.501 54.514 54.000 0.021 0.000 1.000 249 D CB -1.314 39.497 40.800 0.019 0.000 1.097 249 D HN 0.305 nan 8.370 nan 0.000 0.426 250 L N 0.246 121.486 121.223 0.027 0.000 2.454 250 L HA 0.498 4.838 4.340 -0.001 0.000 0.256 250 L C 0.882 177.791 176.870 0.064 0.000 1.136 250 L CA -0.853 54.008 54.840 0.035 0.000 0.804 250 L CB 1.153 43.224 42.059 0.021 0.000 1.181 250 L HN -0.284 nan 8.230 nan 0.000 0.469 251 V N 2.188 122.151 119.914 0.082 0.000 2.370 251 V HA 0.359 4.478 4.120 -0.001 0.000 0.279 251 V C -0.040 176.135 176.094 0.135 0.000 1.029 251 V CA -0.222 62.175 62.300 0.162 0.000 0.870 251 V CB 1.362 33.308 31.823 0.205 0.000 0.984 251 V HN 0.651 nan 8.190 nan 0.000 0.451 252 M N 5.404 125.136 119.600 0.220 0.000 2.311 252 M HA 0.515 4.995 4.480 -0.001 0.000 0.325 252 M C -1.794 174.799 176.300 0.489 0.000 1.061 252 M CA -0.460 54.974 55.300 0.224 0.000 0.957 252 M CB 1.593 34.285 32.600 0.152 0.000 1.646 252 M HN 0.590 nan 8.290 nan 0.000 0.434 253 W N 3.104 124.518 121.300 0.189 0.000 2.390 253 W HA 0.347 5.005 4.660 -0.004 0.000 0.312 253 W C -0.437 176.181 176.519 0.165 0.000 1.123 253 W CA -0.698 56.761 57.345 0.190 0.000 1.202 253 W CB 0.655 30.184 29.460 0.115 0.000 1.251 253 W HN 0.494 nan 8.180 nan 0.000 0.511 254 D N 3.676 124.299 120.400 0.372 0.000 2.472 254 D HA 0.310 4.950 4.640 -0.001 0.000 0.234 254 D C -0.656 175.757 176.300 0.187 0.000 1.088 254 D CA -0.248 53.929 54.000 0.296 0.000 0.882 254 D CB 0.213 41.178 40.800 0.275 0.000 1.037 254 D HN 0.237 nan 8.370 nan 0.000 0.520 255 I N 2.585 123.223 120.570 0.113 0.000 2.325 255 I HA 0.333 4.502 4.170 -0.001 0.000 0.291 255 I C 1.242 177.357 176.117 -0.003 0.000 1.019 255 I CA -0.373 60.954 61.300 0.046 0.000 1.302 255 I CB 1.354 39.378 38.000 0.039 0.000 1.401 255 I HN 0.660 nan 8.210 nan 0.000 0.485 256 G N 4.737 113.567 108.800 0.050 0.000 2.368 256 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.290 256 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.290 256 G C 0.854 175.803 174.900 0.082 0.000 1.098 256 G CA 0.104 45.248 45.100 0.074 0.000 1.073 256 G HN 0.911 nan 8.290 nan 0.000 0.511 257 A N -0.449 122.438 122.820 0.112 0.000 2.019 257 A HA 0.419 4.739 4.320 -0.001 0.000 0.219 257 A C 3.096 180.733 177.584 0.088 0.000 1.164 257 A CA 2.356 54.467 52.037 0.123 0.000 0.644 257 A CB -0.491 18.585 19.000 0.127 0.000 0.805 257 A HN 2.792 nan 8.150 nan 0.000 0.449 258 G N -1.451 107.401 108.800 0.087 0.000 2.687 258 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.303 258 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.303 258 G C 1.136 176.031 174.900 -0.010 0.000 1.209 258 G CA 0.736 45.801 45.100 -0.058 0.000 0.968 258 G HN 0.872 nan 8.290 nan 0.000 0.549 259 S N 1.534 117.205 115.700 -0.048 0.000 2.556 259 S HA 0.488 4.957 4.470 -0.001 0.000 0.216 259 S C 1.538 176.168 174.600 0.050 0.000 0.970 259 S CA 1.520 59.740 58.200 0.033 0.000 0.912 259 S CB 0.218 63.362 63.200 -0.094 0.000 0.790 259 S HN 2.384 nan 8.310 nan 0.000 0.504 260 A N 1.300 124.130 122.820 0.018 0.000 2.887 260 A HA -0.234 4.086 4.320 -0.001 0.000 0.257 260 A C 1.762 179.312 177.584 -0.057 0.000 1.372 260 A CA 1.061 53.117 52.037 0.032 0.000 0.879 260 A CB -2.703 16.357 19.000 0.100 0.000 1.082 260 A HN 0.846 nan 8.150 nan 0.000 0.703 261 S N -1.358 114.173 115.700 -0.281 0.000 2.399 261 S HA -0.082 4.388 4.470 -0.001 0.000 0.231 261 S C 1.691 176.108 174.600 -0.304 0.000 1.022 261 S CA 1.574 59.428 58.200 -0.577 0.000 0.983 261 S CB -0.565 61.895 63.200 -1.234 0.000 0.803 261 S HN 1.103 nan 8.310 nan 0.000 0.480 262 V N 1.783 121.567 119.914 -0.215 0.000 2.323 262 V HA -0.095 4.024 4.120 -0.001 0.000 0.244 262 V C 2.897 178.929 176.094 -0.102 0.000 1.041 262 V CA 1.886 64.066 62.300 -0.199 0.000 1.025 262 V CB -1.262 30.394 31.823 -0.278 0.000 0.656 262 V HN 0.523 nan 8.190 nan 0.000 0.451 263 S N 0.142 115.829 115.700 -0.021 0.000 2.365 263 S HA -0.185 4.285 4.470 -0.001 0.000 0.225 263 S C 1.895 176.493 174.600 -0.003 0.000 1.039 263 S CA 1.954 60.164 58.200 0.016 0.000 1.033 263 S CB -0.390 62.843 63.200 0.055 0.000 0.887 263 S HN 0.496 nan 8.310 nan 0.000 0.447 264 I N 1.299 121.867 120.570 -0.003 0.000 2.179 264 I HA -0.186 3.983 4.170 -0.001 0.000 0.242 264 I C 2.485 178.583 176.117 -0.033 0.000 1.088 264 I CA 1.305 62.607 61.300 0.003 0.000 1.357 264 I CB -0.383 37.638 38.000 0.035 0.000 1.051 264 I HN 0.338 nan 8.210 nan 0.000 0.409 265 E N 0.894 121.059 120.200 -0.058 0.000 2.152 265 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 265 E C 2.348 178.918 176.600 -0.049 0.000 0.983 265 E CA 1.049 57.413 56.400 -0.059 0.000 0.818 265 E CB -0.150 29.506 29.700 -0.074 0.000 0.758 265 E HN 0.492 nan 8.360 nan 0.000 0.467 266 A N 1.704 124.491 122.820 -0.055 0.000 1.940 266 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 266 A C 2.347 179.919 177.584 -0.020 0.000 1.176 266 A CA 1.961 53.974 52.037 -0.040 0.000 0.631 266 A CB -0.664 18.317 19.000 -0.033 0.000 0.814 266 A HN 0.330 nan 8.150 nan 0.000 0.446 267 S N 0.326 116.017 115.700 -0.015 0.000 2.423 267 S HA -0.166 4.304 4.470 -0.001 0.000 0.231 267 S C 1.611 176.210 174.600 -0.002 0.000 1.014 267 S CA 1.363 59.558 58.200 -0.008 0.000 0.965 267 S CB -0.597 62.601 63.200 -0.003 0.000 0.785 267 S HN 0.569 nan 8.310 nan 0.000 0.495 268 N N 1.869 120.567 118.700 -0.003 0.000 2.270 268 N HA 0.141 4.881 4.740 -0.001 0.000 0.181 268 N C 1.648 177.157 175.510 -0.002 0.000 1.016 268 N CA 1.071 54.123 53.050 0.004 0.000 0.870 268 N CB -0.527 37.964 38.487 0.005 0.000 0.979 268 N HN 0.456 nan 8.380 nan 0.000 0.431 269 L N -0.431 120.786 121.223 -0.011 0.000 2.240 269 L HA 0.129 4.468 4.340 -0.001 0.000 0.211 269 L C 0.609 177.474 176.870 -0.008 0.000 1.106 269 L CA 0.705 55.538 54.840 -0.013 0.000 0.793 269 L CB -0.063 41.982 42.059 -0.023 0.000 0.927 269 L HN 0.028 nan 8.230 nan 0.000 0.446 270 M N 0.548 120.144 119.600 -0.006 0.000 2.488 270 M HA 0.215 4.695 4.480 -0.001 0.000 0.204 270 M C -1.829 174.471 176.300 -0.000 0.000 0.969 270 M CA -1.289 54.009 55.300 -0.002 0.000 0.720 270 M CB 1.597 34.197 32.600 -0.000 0.000 1.427 270 M HN -0.231 nan 8.290 nan 0.000 0.427 271 P HA -0.104 nan 4.420 nan 0.000 0.218 271 P C 0.368 177.670 177.300 0.003 0.000 1.149 271 P CA 1.439 64.541 63.100 0.004 0.000 0.817 271 P CB 0.173 31.878 31.700 0.007 0.000 0.785 272 N N -0.426 118.277 118.700 0.005 0.000 2.230 272 N HA 0.079 4.818 4.740 -0.001 0.000 0.202 272 N C 1.164 176.681 175.510 0.011 0.000 1.119 272 N CA 0.173 53.228 53.050 0.008 0.000 0.851 272 N CB 0.483 38.977 38.487 0.011 0.000 0.990 272 N HN 0.133 nan 8.380 nan 0.000 0.497 273 G N 0.345 109.149 108.800 0.007 0.000 2.562 273 G HA2 0.393 4.353 3.960 -0.001 0.000 0.275 273 G HA3 0.393 4.353 3.960 -0.001 0.000 0.275 273 G C -0.146 174.749 174.900 -0.008 0.000 1.196 273 G CA -0.402 44.705 45.100 0.011 0.000 0.908 273 G HN 0.074 nan 8.290 nan 0.000 0.524 274 R N -0.213 120.286 120.500 -0.003 0.000 2.476 274 R HA 0.373 4.713 4.340 -0.001 0.000 0.305 274 R C -1.260 174.953 176.300 -0.144 0.000 0.965 274 R CA -0.604 55.433 56.100 -0.105 0.000 0.867 274 R CB 1.860 32.116 30.300 -0.073 0.000 1.176 274 R HN 0.336 nan 8.270 nan 0.000 0.447 275 I N 3.321 123.730 120.570 -0.267 0.000 2.404 275 I HA 0.355 4.524 4.170 -0.001 0.000 0.293 275 I C -0.647 175.249 176.117 -0.368 0.000 0.992 275 I CA -0.359 60.856 61.300 -0.141 0.000 1.149 275 I CB 1.117 39.099 38.000 -0.031 0.000 1.315 275 I HN 0.373 nan 8.210 nan 0.000 0.446 276 F N 5.106 125.150 119.950 0.156 0.000 2.375 276 F HA 0.639 5.168 4.527 0.002 0.000 0.361 276 F C 0.437 176.281 175.800 0.073 0.000 1.117 276 F CA -0.726 57.326 58.000 0.086 0.000 1.037 276 F CB 1.350 40.363 39.000 0.021 0.000 1.192 276 F HN 0.446 nan 8.300 nan 0.000 0.452 277 A N 5.048 127.971 122.820 0.173 0.000 2.279 277 A HA 0.680 4.999 4.320 -0.001 0.000 0.306 277 A C -0.833 176.820 177.584 0.115 0.000 1.300 277 A CA -0.418 51.703 52.037 0.140 0.000 0.925 277 A CB 0.019 19.085 19.000 0.110 0.000 1.152 277 A HN 0.665 nan 8.150 nan 0.000 0.544 278 L N 2.221 123.501 121.223 0.096 0.000 2.295 278 L HA 0.692 5.031 4.340 -0.001 0.000 0.285 278 L C 0.032 176.952 176.870 0.082 0.000 1.035 278 L CA 0.122 54.996 54.840 0.058 0.000 0.806 278 L CB 1.597 43.656 42.059 -0.001 0.000 1.214 278 L HN 0.803 nan 8.230 nan 0.000 0.426 279 E N 1.774 122.022 120.200 0.081 0.000 2.335 279 E HA 0.360 4.709 4.350 -0.001 0.000 0.280 279 E C -0.316 176.321 176.600 0.061 0.000 0.918 279 E CA -0.478 55.983 56.400 0.101 0.000 0.765 279 E CB 1.524 31.305 29.700 0.135 0.000 1.218 279 E HN 0.378 nan 8.360 nan 0.000 0.425 280 R N 2.848 123.370 120.500 0.037 0.000 2.146 280 R HA 0.216 4.555 4.340 -0.001 0.000 0.206 280 R C 0.088 176.305 176.300 -0.138 0.000 1.049 280 R CA -0.033 56.036 56.100 -0.050 0.000 1.029 280 R CB 0.207 30.437 30.300 -0.117 0.000 0.949 280 R HN 0.474 nan 8.270 nan 0.000 0.471 281 N N 1.922 120.511 118.700 -0.185 0.000 2.431 281 N HA 0.013 4.752 4.740 -0.001 0.000 0.265 281 N C -2.054 173.288 175.510 -0.280 0.000 1.184 281 N CA -1.379 51.452 53.050 -0.366 0.000 0.943 281 N CB 1.628 39.619 38.487 -0.826 0.000 1.080 281 N HN -0.017 nan 8.380 nan 0.000 0.477 282 P HA -0.188 nan 4.420 nan 0.000 0.216 282 P C 1.228 178.394 177.300 -0.222 0.000 1.150 282 P CA 1.259 64.249 63.100 -0.183 0.000 0.843 282 P CB 0.280 31.884 31.700 -0.160 0.000 0.787 283 Q N -1.565 118.047 119.800 -0.314 0.000 2.084 283 Q HA -0.211 4.129 4.340 -0.001 0.000 0.202 283 Q C 1.724 177.400 176.000 -0.540 0.000 0.978 283 Q CA 1.493 57.050 55.803 -0.410 0.000 0.844 283 Q CB -0.370 28.163 28.738 -0.342 0.000 0.898 283 Q HN 0.213 nan 8.270 nan 0.000 0.426 284 Y N 0.441 120.501 120.300 -0.400 0.000 2.314 284 Y HA -0.114 4.435 4.550 -0.001 0.000 0.293 284 Y C 2.123 177.959 175.900 -0.106 0.000 1.129 284 Y CA 0.463 58.437 58.100 -0.209 0.000 1.201 284 Y CB -0.701 37.768 38.460 0.015 0.000 0.999 284 Y HN 0.131 nan 8.280 nan 0.000 0.541 285 L N -0.639 120.605 121.223 0.035 0.000 2.042 285 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 285 L C 2.671 179.548 176.870 0.010 0.000 1.076 285 L CA 1.479 56.335 54.840 0.027 0.000 0.749 285 L CB -1.083 40.968 42.059 -0.014 0.000 0.893 285 L HN 0.268 nan 8.230 nan 0.000 0.432 286 G N -0.387 108.362 108.800 -0.085 0.000 2.418 286 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 286 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 286 G C 1.304 176.251 174.900 0.079 0.000 1.158 286 G CA 0.431 45.495 45.100 -0.060 0.000 0.771 286 G HN 0.160 nan 8.290 nan 0.000 0.545 287 F N 1.044 121.059 119.950 0.108 0.000 2.126 287 F HA 0.042 4.569 4.527 -0.001 0.000 0.299 287 F C 2.648 178.514 175.800 0.109 0.000 1.096 287 F CA 0.104 58.167 58.000 0.105 0.000 1.255 287 F CB -0.864 38.196 39.000 0.100 0.000 0.997 287 F HN 0.087 nan 8.300 nan 0.000 0.479 288 I N -0.321 120.422 120.570 0.289 0.000 2.179 288 I HA -0.285 3.885 4.170 -0.001 0.000 0.242 288 I C 2.555 178.769 176.117 0.161 0.000 1.088 288 I CA 1.194 62.618 61.300 0.208 0.000 1.357 288 I CB -0.449 37.648 38.000 0.161 0.000 1.051 288 I HN 0.042 nan 8.210 nan 0.000 0.409 289 R N 0.696 121.271 120.500 0.125 0.000 2.083 289 R HA -0.198 4.142 4.340 -0.001 0.000 0.237 289 R C 1.954 178.308 176.300 0.090 0.000 1.137 289 R CA 1.871 58.024 56.100 0.089 0.000 0.951 289 R CB -0.456 29.880 30.300 0.061 0.000 0.851 289 R HN 0.362 nan 8.270 nan 0.000 0.434 290 D N 0.114 120.583 120.400 0.115 0.000 2.097 290 D HA -0.124 4.516 4.640 -0.001 0.000 0.195 290 D C 1.558 177.901 176.300 0.072 0.000 0.989 290 D CA 1.115 55.169 54.000 0.091 0.000 0.827 290 D CB -0.352 40.527 40.800 0.132 0.000 0.966 290 D HN 0.175 nan 8.370 nan 0.000 0.456 291 N N 0.274 119.069 118.700 0.158 0.000 2.216 291 N HA -0.026 4.713 4.740 -0.001 0.000 0.183 291 N C 2.095 177.748 175.510 0.238 0.000 1.017 291 N CA 0.243 53.438 53.050 0.241 0.000 0.861 291 N CB -0.269 38.467 38.487 0.416 0.000 0.986 291 N HN 0.236 nan 8.380 nan 0.000 0.428 292 L N 0.984 122.310 121.223 0.171 0.000 2.083 292 L HA -0.142 4.198 4.340 -0.001 0.000 0.209 292 L C 2.460 179.375 176.870 0.074 0.000 1.083 292 L CA 1.163 56.081 54.840 0.130 0.000 0.752 292 L CB -0.301 41.815 42.059 0.095 0.000 0.899 292 L HN 0.171 nan 8.230 nan 0.000 0.433 293 K N 0.765 121.186 120.400 0.035 0.000 2.025 293 K HA -0.234 4.085 4.320 -0.001 0.000 0.207 293 K C 2.242 178.799 176.600 -0.072 0.000 1.049 293 K CA 1.476 57.758 56.287 -0.008 0.000 0.933 293 K CB 0.007 32.502 32.500 -0.008 0.000 0.714 293 K HN 0.038 nan 8.250 nan 0.000 0.438 294 K N -0.540 119.757 120.400 -0.172 0.000 2.057 294 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 294 K C 1.115 177.398 176.600 -0.529 0.000 1.049 294 K CA 1.542 57.571 56.287 -0.430 0.000 0.931 294 K CB -0.043 32.013 32.500 -0.740 0.000 0.714 294 K HN 0.120 nan 8.250 nan 0.000 0.440 295 F N 0.775 120.645 119.950 -0.133 0.000 2.693 295 F HA 0.147 4.674 4.527 -0.001 0.000 0.303 295 F C -0.145 175.630 175.800 -0.041 0.000 1.097 295 F CA -0.305 57.604 58.000 -0.152 0.000 1.330 295 F CB 0.444 39.307 39.000 -0.228 0.000 1.067 295 F HN -0.248 nan 8.300 nan 0.000 0.565 296 V N 0.344 120.311 119.914 0.089 0.000 5.825 296 V HA -0.287 3.832 4.120 -0.001 0.000 0.234 296 V C 0.425 176.567 176.094 0.081 0.000 0.670 296 V CA 0.340 62.682 62.300 0.070 0.000 0.559 296 V CB -2.542 29.316 31.823 0.058 0.000 0.240 296 V HN 0.401 nan 8.190 nan 0.000 0.545 297 A N 3.119 125.989 122.820 0.083 0.000 2.969 297 A HA 0.548 4.867 4.320 -0.001 0.000 0.328 297 A C 1.324 178.926 177.584 0.031 0.000 1.355 297 A CA -0.454 51.620 52.037 0.063 0.000 1.018 297 A CB 0.107 19.155 19.000 0.080 0.000 1.159 297 A HN 0.590 nan 8.150 nan 0.000 0.505 298 R N 1.188 121.700 120.500 0.020 0.000 2.115 298 R HA -0.105 4.234 4.340 -0.001 0.000 0.230 298 R C 0.921 177.209 176.300 -0.020 0.000 1.111 298 R CA 1.374 57.477 56.100 0.005 0.000 0.976 298 R CB -0.012 30.293 30.300 0.009 0.000 0.870 298 R HN 0.840 nan 8.270 nan 0.000 0.445 299 N N 0.475 119.156 118.700 -0.030 0.000 2.449 299 N HA -0.021 4.719 4.740 -0.001 0.000 0.191 299 N C -0.067 175.368 175.510 -0.125 0.000 1.161 299 N CA 0.169 53.178 53.050 -0.069 0.000 0.863 299 N CB 0.177 38.635 38.487 -0.049 0.000 0.980 299 N HN -0.118 nan 8.380 nan 0.000 0.458 300 V N 0.903 120.763 119.914 -0.090 0.000 2.427 300 V HA 0.290 4.410 4.120 -0.001 0.000 0.286 300 V C 0.083 176.109 176.094 -0.114 0.000 1.034 300 V CA -0.482 61.752 62.300 -0.110 0.000 0.893 300 V CB 1.437 33.245 31.823 -0.025 0.000 0.982 300 V HN 0.096 nan 8.190 nan 0.000 0.452 301 T N 6.149 120.588 114.554 -0.192 0.000 2.770 301 T HA 0.449 4.798 4.350 -0.001 0.000 0.283 301 T C -0.448 174.278 174.700 0.043 0.000 0.988 301 T CA -0.288 61.769 62.100 -0.071 0.000 0.957 301 T CB 1.138 69.959 68.868 -0.079 0.000 0.930 301 T HN 0.442 nan 8.240 nan 0.000 0.443 302 L N 5.789 127.049 121.223 0.061 0.000 2.360 302 L HA 0.524 4.864 4.340 -0.001 0.000 0.276 302 L C -0.810 176.112 176.870 0.087 0.000 1.121 302 L CA 0.064 54.952 54.840 0.079 0.000 0.845 302 L CB 0.453 42.553 42.059 0.067 0.000 1.143 302 L HN 0.411 nan 8.230 nan 0.000 0.452 303 V N 5.567 125.533 119.914 0.085 0.000 2.376 303 V HA 0.286 4.406 4.120 -0.001 0.000 0.287 303 V C 0.002 176.115 176.094 0.032 0.000 1.015 303 V CA -0.729 61.604 62.300 0.054 0.000 0.834 303 V CB 1.261 33.104 31.823 0.033 0.000 1.001 303 V HN 0.798 nan 8.190 nan 0.000 0.428 304 E N 4.011 124.224 120.200 0.023 0.000 2.104 304 E HA 0.552 4.902 4.350 -0.001 0.000 0.278 304 E C -0.182 176.426 176.600 0.012 0.000 1.127 304 E CA 0.033 56.443 56.400 0.017 0.000 0.897 304 E CB 0.509 30.213 29.700 0.007 0.000 1.043 304 E HN 0.887 nan 8.360 nan 0.000 0.410 305 A N 4.843 127.681 122.820 0.029 0.000 2.605 305 A HA 0.373 4.692 4.320 -0.001 0.000 0.294 305 A C -1.704 175.961 177.584 0.134 0.000 1.062 305 A CA -0.738 51.326 52.037 0.044 0.000 0.682 305 A CB 0.859 19.847 19.000 -0.019 0.000 1.278 305 A HN 0.697 nan 8.150 nan 0.000 0.410 306 F N 2.743 122.662 119.950 -0.051 0.000 2.319 306 F HA 0.552 5.080 4.527 0.001 0.000 0.356 306 F C 0.844 176.614 175.800 -0.050 0.000 1.100 306 F CA -0.665 57.309 58.000 -0.044 0.000 1.220 306 F CB 0.192 39.169 39.000 -0.039 0.000 1.506 306 F HN 0.941 nan 8.300 nan 0.000 0.512 307 A N 6.381 129.179 122.820 -0.036 0.000 2.587 307 A HA 0.065 4.384 4.320 -0.001 0.000 0.235 307 A C -1.655 175.730 177.584 -0.332 0.000 1.044 307 A CA -0.814 51.127 52.037 -0.161 0.000 0.754 307 A CB -0.275 18.674 19.000 -0.086 0.000 0.968 307 A HN 0.635 nan 8.150 nan 0.000 0.509 308 P HA -0.020 nan 4.420 nan 0.000 0.241 308 P C 0.337 177.540 177.300 -0.161 0.000 1.191 308 P CA 0.143 63.139 63.100 -0.172 0.000 0.771 308 P CB 0.090 31.708 31.700 -0.136 0.000 0.929 309 E N 1.372 121.468 120.200 -0.173 0.000 2.417 309 E HA 0.149 4.498 4.350 -0.001 0.000 0.261 309 E C 0.976 177.509 176.600 -0.111 0.000 1.000 309 E CA 1.099 57.431 56.400 -0.113 0.000 0.919 309 E CB -0.346 29.312 29.700 -0.070 0.000 0.955 309 E HN 0.304 nan 8.360 nan 0.000 0.455 310 G N 4.124 112.851 108.800 -0.122 0.000 2.176 310 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.232 310 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.232 310 G C 0.861 175.600 174.900 -0.268 0.000 0.986 310 G CA 0.308 45.316 45.100 -0.154 0.000 0.643 310 G HN 0.532 nan 8.290 nan 0.000 0.522 311 L N 0.399 121.443 121.223 -0.298 0.000 2.209 311 L HA 0.098 4.438 4.340 -0.001 0.000 0.207 311 L C 2.394 179.082 176.870 -0.303 0.000 1.094 311 L CA 1.142 55.692 54.840 -0.484 0.000 0.790 311 L CB -0.388 41.444 42.059 -0.377 0.000 0.932 311 L HN 0.113 nan 8.230 nan 0.000 0.447 312 D N 0.599 120.906 120.400 -0.156 0.000 2.149 312 D HA -0.201 4.438 4.640 -0.001 0.000 0.198 312 D C 1.366 177.614 176.300 -0.086 0.000 0.990 312 D CA 1.403 55.357 54.000 -0.075 0.000 0.839 312 D CB -0.084 40.683 40.800 -0.055 0.000 0.948 312 D HN 0.340 nan 8.370 nan 0.000 0.460 313 D N 0.194 120.512 120.400 -0.137 0.000 2.347 313 D HA 0.034 4.674 4.640 -0.001 0.000 0.215 313 D C 0.873 177.058 176.300 -0.192 0.000 0.976 313 D CA 0.116 54.038 54.000 -0.130 0.000 0.884 313 D CB 0.236 40.964 40.800 -0.120 0.000 0.915 313 D HN 0.241 nan 8.370 nan 0.000 0.526 314 L N 2.185 123.232 121.223 -0.295 0.000 2.436 314 L HA 0.241 4.581 4.340 -0.001 0.000 0.265 314 L C -1.807 175.001 176.870 -0.103 0.000 1.168 314 L CA -1.701 52.879 54.840 -0.434 0.000 0.815 314 L CB 0.127 41.727 42.059 -0.766 0.000 1.109 314 L HN -0.162 nan 8.230 nan 0.000 0.462 315 P HA 0.076 nan 4.420 nan 0.000 0.274 315 P C -1.135 176.303 177.300 0.231 0.000 1.246 315 P CA -0.554 62.599 63.100 0.088 0.000 0.795 315 P CB 0.483 32.250 31.700 0.111 0.000 1.006 316 D N 1.735 122.207 120.400 0.120 0.000 2.458 316 D HA 0.128 4.768 4.640 -0.001 0.000 0.243 316 D C -1.904 174.325 176.300 -0.118 0.000 1.146 316 D CA -0.525 53.480 54.000 0.007 0.000 0.877 316 D CB -0.437 40.358 40.800 -0.010 0.000 1.176 316 D HN 0.267 nan 8.370 nan 0.000 0.461 317 P HA 0.241 nan 4.420 nan 0.000 0.294 317 P C -0.184 176.934 177.300 -0.303 0.000 1.294 317 P CA -0.472 62.290 63.100 -0.563 0.000 0.827 317 P CB 1.569 32.401 31.700 -1.447 0.000 0.992 318 D N 1.778 122.086 120.400 -0.152 0.000 2.249 318 D HA 0.022 4.661 4.640 -0.001 0.000 0.205 318 D C 0.346 176.602 176.300 -0.073 0.000 0.962 318 D CA 1.090 55.042 54.000 -0.081 0.000 0.860 318 D CB 0.497 41.280 40.800 -0.027 0.000 0.955 318 D HN 0.279 nan 8.370 nan 0.000 0.505 319 R N 0.385 120.835 120.500 -0.083 0.000 2.621 319 R HA 0.527 4.867 4.340 -0.001 0.000 0.284 319 R C -1.009 175.276 176.300 -0.024 0.000 0.998 319 R CA -0.718 55.365 56.100 -0.027 0.000 0.895 319 R CB 2.463 32.774 30.300 0.018 0.000 1.195 319 R HN -0.231 nan 8.270 nan 0.000 0.450 320 V N 3.806 123.730 119.914 0.017 0.000 2.525 320 V HA 0.430 4.549 4.120 -0.001 0.000 0.299 320 V C -1.051 175.155 176.094 0.187 0.000 1.034 320 V CA -0.882 61.474 62.300 0.092 0.000 0.863 320 V CB 1.967 33.794 31.823 0.007 0.000 0.999 320 V HN 0.621 nan 8.190 nan 0.000 0.423 321 F N 6.519 126.521 119.950 0.086 0.000 2.411 321 F HA 0.669 5.195 4.527 -0.001 0.000 0.352 321 F C -0.221 175.627 175.800 0.081 0.000 1.123 321 F CA -1.143 56.895 58.000 0.063 0.000 1.044 321 F CB 1.073 40.102 39.000 0.048 0.000 1.135 321 F HN 0.378 nan 8.300 nan 0.000 0.461 322 I N 6.780 126.977 120.570 -0.621 0.000 2.307 322 I HA 0.264 4.434 4.170 -0.001 0.000 0.287 322 I C 1.036 176.543 176.117 -1.016 0.000 1.054 322 I CA -0.192 60.760 61.300 -0.581 0.000 1.218 322 I CB 1.114 38.970 38.000 -0.241 0.000 1.398 322 I HN 0.892 nan 8.210 nan 0.000 0.475 323 G N 4.403 112.640 108.800 -0.939 0.000 2.595 323 G HA2 0.334 4.293 3.960 -0.001 0.000 0.213 323 G HA3 0.334 4.293 3.960 -0.001 0.000 0.213 323 G C 0.594 175.383 174.900 -0.186 0.000 1.141 323 G CA 0.201 44.948 45.100 -0.587 0.000 0.806 323 G HN 0.685 nan 8.290 nan 0.000 0.530 324 G N -1.002 107.724 108.800 -0.123 0.000 2.766 324 G HA2 0.429 4.389 3.960 -0.001 0.000 0.297 324 G HA3 0.429 4.389 3.960 -0.001 0.000 0.297 324 G C -0.201 174.709 174.900 0.016 0.000 1.431 324 G CA 0.047 45.142 45.100 -0.008 0.000 1.042 324 G HN -0.049 nan 8.290 nan 0.000 0.542 325 S N 0.116 115.842 115.700 0.044 0.000 2.512 325 S HA 0.302 4.772 4.470 -0.001 0.000 0.216 325 S C 1.864 176.544 174.600 0.132 0.000 1.006 325 S CA 0.735 58.969 58.200 0.057 0.000 0.915 325 S CB 0.402 63.623 63.200 0.035 0.000 0.824 325 S HN 2.120 nan 8.310 nan 0.000 0.497 326 G N 1.485 110.388 108.800 0.171 0.000 2.321 326 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.287 326 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.287 326 G C 0.956 176.007 174.900 0.253 0.000 1.018 326 G CA 0.392 45.643 45.100 0.252 0.000 0.855 326 G HN 1.350 nan 8.290 nan 0.000 0.507 327 G N -1.922 106.965 108.800 0.145 0.000 2.159 327 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.256 327 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.256 327 G C 0.686 175.626 174.900 0.067 0.000 0.977 327 G CA 0.886 46.053 45.100 0.111 0.000 0.652 327 G HN 0.939 nan 8.290 nan 0.000 0.531 328 M N 0.163 119.779 119.600 0.026 0.000 2.778 328 M HA 0.376 4.856 4.480 -0.001 0.000 0.359 328 M C 1.787 178.055 176.300 -0.054 0.000 1.216 328 M CA -0.309 54.948 55.300 -0.072 0.000 0.935 328 M CB 0.129 32.589 32.600 -0.234 0.000 1.330 328 M HN 0.208 nan 8.290 nan 0.000 0.516 329 L N 1.514 122.748 121.223 0.019 0.000 2.012 329 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 329 L C 2.169 179.041 176.870 0.003 0.000 1.073 329 L CA 2.293 57.170 54.840 0.062 0.000 0.748 329 L CB -0.453 41.711 42.059 0.175 0.000 0.891 329 L HN 0.445 nan 8.230 nan 0.000 0.431 330 E N -0.848 119.271 120.200 -0.135 0.000 2.051 330 E HA -0.263 4.086 4.350 -0.001 0.000 0.192 330 E C 1.957 178.368 176.600 -0.314 0.000 0.991 330 E CA 1.388 57.455 56.400 -0.555 0.000 0.799 330 E CB 0.010 29.180 29.700 -0.885 0.000 0.748 330 E HN 0.574 nan 8.360 nan 0.000 0.449 331 E N 0.508 120.582 120.200 -0.210 0.000 2.085 331 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 331 E C 1.992 178.517 176.600 -0.124 0.000 0.994 331 E CA 1.205 57.511 56.400 -0.157 0.000 0.801 331 E CB -0.125 29.482 29.700 -0.156 0.000 0.743 331 E HN 0.368 nan 8.360 nan 0.000 0.453 332 I N 0.250 120.754 120.570 -0.110 0.000 2.202 332 I HA -0.246 3.923 4.170 -0.001 0.000 0.242 332 I C 2.130 178.213 176.117 -0.057 0.000 1.091 332 I CA 1.017 62.277 61.300 -0.066 0.000 1.368 332 I CB -0.188 37.783 38.000 -0.047 0.000 1.058 332 I HN 0.087 nan 8.210 nan 0.000 0.410 333 I N 0.537 121.055 120.570 -0.086 0.000 2.226 333 I HA -0.309 3.861 4.170 -0.001 0.000 0.245 333 I C 2.270 178.243 176.117 -0.239 0.000 1.100 333 I CA 1.595 62.818 61.300 -0.129 0.000 1.374 333 I CB -0.440 37.521 38.000 -0.065 0.000 1.057 333 I HN 0.278 nan 8.210 nan 0.000 0.413 334 D N 1.163 121.426 120.400 -0.228 0.000 2.106 334 D HA -0.230 4.410 4.640 -0.001 0.000 0.191 334 D C 2.159 178.402 176.300 -0.096 0.000 0.997 334 D CA 1.919 55.805 54.000 -0.191 0.000 0.834 334 D CB 0.005 40.778 40.800 -0.045 0.000 0.956 334 D HN 0.298 nan 8.370 nan 0.000 0.448 335 A N -0.200 122.591 122.820 -0.049 0.000 1.902 335 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 335 A C 2.601 180.226 177.584 0.067 0.000 1.181 335 A CA 1.676 53.722 52.037 0.016 0.000 0.623 335 A CB -0.889 18.124 19.000 0.021 0.000 0.818 335 A HN 0.238 nan 8.150 nan 0.000 0.443 336 V N 0.555 120.501 119.914 0.053 0.000 2.427 336 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 336 V C 2.348 178.423 176.094 -0.032 0.000 1.051 336 V CA 2.445 64.769 62.300 0.040 0.000 1.048 336 V CB -0.710 31.126 31.823 0.021 0.000 0.666 336 V HN 0.729 nan 8.190 nan 0.000 0.456 337 D N 0.213 120.584 120.400 -0.048 0.000 2.149 337 D HA -0.198 4.442 4.640 -0.001 0.000 0.198 337 D C 2.324 178.648 176.300 0.039 0.000 0.990 337 D CA 1.437 55.454 54.000 0.029 0.000 0.839 337 D CB -0.123 40.615 40.800 -0.103 0.000 0.948 337 D HN 0.347 nan 8.370 nan 0.000 0.460 338 R N -0.838 119.674 120.500 0.020 0.000 2.189 338 R HA 0.091 4.431 4.340 -0.001 0.000 0.218 338 R C 1.881 178.193 176.300 0.020 0.000 1.074 338 R CA 0.668 56.785 56.100 0.030 0.000 0.991 338 R CB 0.165 30.487 30.300 0.036 0.000 0.883 338 R HN 0.135 nan 8.270 nan 0.000 0.457 339 R N -0.079 120.421 120.500 0.000 0.000 2.250 339 R HA 0.136 4.475 4.340 -0.001 0.000 0.194 339 R C 0.405 176.627 176.300 -0.130 0.000 0.927 339 R CA -0.263 55.816 56.100 -0.034 0.000 1.052 339 R CB -0.345 29.971 30.300 0.027 0.000 1.055 339 R HN 0.045 nan 8.270 nan 0.000 0.537 340 L N 3.205 124.345 121.223 -0.139 0.000 2.559 340 L HA -0.017 4.322 4.340 -0.001 0.000 0.274 340 L C 0.086 176.917 176.870 -0.064 0.000 1.205 340 L CA 0.674 55.429 54.840 -0.141 0.000 0.907 340 L CB 0.248 42.281 42.059 -0.043 0.000 1.153 340 L HN -0.085 nan 8.230 nan 0.000 0.490 341 K N 2.813 123.164 120.400 -0.081 0.000 2.230 341 K HA 0.149 4.468 4.320 -0.001 0.000 0.253 341 K C 0.344 176.944 176.600 0.000 0.000 1.008 341 K CA -0.267 55.999 56.287 -0.036 0.000 0.910 341 K CB 0.530 33.006 32.500 -0.040 0.000 0.994 341 K HN 0.705 nan 8.250 nan 0.000 0.495 342 S N 1.349 117.054 115.700 0.008 0.000 2.558 342 S HA -0.056 4.413 4.470 -0.001 0.000 0.288 342 S C -0.256 174.364 174.600 0.034 0.000 1.318 342 S CA 0.379 58.593 58.200 0.022 0.000 1.056 342 S CB -0.144 63.065 63.200 0.015 0.000 0.853 342 S HN 0.644 nan 8.310 nan 0.000 0.505 343 E N 0.489 120.725 120.200 0.060 0.000 2.637 343 E HA -0.175 4.174 4.350 -0.001 0.000 0.265 343 E C 0.409 177.055 176.600 0.075 0.000 1.073 343 E CA 0.467 56.912 56.400 0.075 0.000 0.778 343 E CB -2.012 27.713 29.700 0.043 0.000 1.362 343 E HN 0.760 nan 8.360 nan 0.000 0.413 344 G N -0.004 108.852 108.800 0.095 0.000 2.507 344 G HA2 0.491 4.451 3.960 -0.001 0.000 0.271 344 G HA3 0.491 4.451 3.960 -0.001 0.000 0.271 344 G C -0.149 174.833 174.900 0.136 0.000 1.189 344 G CA -0.342 44.804 45.100 0.076 0.000 0.859 344 G HN 0.070 nan 8.290 nan 0.000 0.542 345 V N 1.482 121.444 119.914 0.081 0.000 2.588 345 V HA 0.412 4.532 4.120 -0.001 0.000 0.304 345 V C -0.255 175.871 176.094 0.054 0.000 1.042 345 V CA -0.536 61.827 62.300 0.104 0.000 0.877 345 V CB 1.625 33.478 31.823 0.051 0.000 0.996 345 V HN 0.614 nan 8.190 nan 0.000 0.425 346 I N 4.480 125.073 120.570 0.038 0.000 2.354 346 I HA 0.596 4.765 4.170 -0.001 0.000 0.292 346 I C -0.681 175.474 176.117 0.064 0.000 0.989 346 I CA -0.776 60.518 61.300 -0.010 0.000 1.188 346 I CB 1.975 39.869 38.000 -0.176 0.000 1.342 346 I HN 0.284 nan 8.210 nan 0.000 0.457 347 V N 7.282 127.277 119.914 0.135 0.000 2.540 347 V HA 0.507 4.627 4.120 -0.001 0.000 0.302 347 V C -0.552 175.690 176.094 0.247 0.000 1.035 347 V CA -0.632 61.798 62.300 0.217 0.000 0.873 347 V CB 2.342 34.320 31.823 0.259 0.000 0.992 347 V HN 0.508 nan 8.190 nan 0.000 0.428 348 L N 4.246 125.570 121.223 0.169 0.000 2.409 348 L HA 0.673 5.012 4.340 -0.001 0.000 0.272 348 L C -0.895 176.067 176.870 0.152 0.000 0.980 348 L CA -0.401 54.467 54.840 0.047 0.000 0.826 348 L CB 2.120 44.176 42.059 -0.006 0.000 1.268 348 L HN 0.577 nan 8.230 nan 0.000 0.407 349 N N 3.629 122.428 118.700 0.166 0.000 2.426 349 N HA 0.732 5.472 4.740 -0.001 0.000 0.275 349 N C -0.886 174.696 175.510 0.121 0.000 1.019 349 N CA -0.235 52.938 53.050 0.205 0.000 0.941 349 N CB 2.002 40.673 38.487 0.307 0.000 1.123 349 N HN 0.669 nan 8.380 nan 0.000 0.486 350 A N 1.132 124.046 122.820 0.156 0.000 2.393 350 A HA 0.569 4.888 4.320 -0.001 0.000 0.306 350 A C 0.140 177.854 177.584 0.217 0.000 1.050 350 A CA -0.593 51.534 52.037 0.149 0.000 0.724 350 A CB 1.449 20.520 19.000 0.118 0.000 1.248 350 A HN 0.461 nan 8.150 nan 0.000 0.424 351 V N 1.707 121.716 119.914 0.159 0.000 3.612 351 V HA 0.172 4.292 4.120 -0.001 0.000 0.268 351 V C 0.875 177.063 176.094 0.156 0.000 1.365 351 V CA 1.782 64.181 62.300 0.165 0.000 1.044 351 V CB 0.203 32.080 31.823 0.091 0.000 0.820 351 V HN 1.130 nan 8.190 nan 0.000 0.444 352 T N -2.408 112.209 114.554 0.105 0.000 2.929 352 T HA 0.375 4.724 4.350 -0.001 0.000 0.284 352 T C 0.786 175.494 174.700 0.012 0.000 1.014 352 T CA -0.268 61.870 62.100 0.062 0.000 1.051 352 T CB 1.832 70.725 68.868 0.041 0.000 1.028 352 T HN 0.009 nan 8.240 nan 0.000 0.485 353 L N 1.227 122.444 121.223 -0.010 0.000 2.046 353 L HA 0.058 4.397 4.340 -0.001 0.000 0.208 353 L C 2.131 178.952 176.870 -0.082 0.000 1.077 353 L CA 1.980 56.776 54.840 -0.072 0.000 0.747 353 L CB -1.096 40.935 42.059 -0.047 0.000 0.896 353 L HN 0.976 nan 8.230 nan 0.000 0.432 354 D N -1.901 118.473 120.400 -0.044 0.000 2.117 354 D HA -0.175 4.464 4.640 -0.001 0.000 0.197 354 D C 1.939 178.206 176.300 -0.055 0.000 0.987 354 D CA 1.645 55.618 54.000 -0.045 0.000 0.829 354 D CB 0.120 40.912 40.800 -0.013 0.000 0.961 354 D HN 0.323 nan 8.370 nan 0.000 0.460 355 T N 0.331 114.867 114.554 -0.030 0.000 2.708 355 T HA -0.152 4.197 4.350 -0.001 0.000 0.266 355 T C 1.839 176.498 174.700 -0.068 0.000 1.037 355 T CA 1.133 63.219 62.100 -0.023 0.000 1.146 355 T CB -0.456 68.419 68.868 0.012 0.000 0.865 355 T HN 0.130 nan 8.240 nan 0.000 0.435 356 L N 1.165 122.327 121.223 -0.102 0.000 2.013 356 L HA -0.140 4.199 4.340 -0.001 0.000 0.212 356 L C 2.449 179.210 176.870 -0.183 0.000 1.073 356 L CA 1.992 56.728 54.840 -0.174 0.000 0.753 356 L CB -1.347 40.495 42.059 -0.361 0.000 0.890 356 L HN 0.173 nan 8.230 nan 0.000 0.432 357 T N -0.072 114.373 114.554 -0.183 0.000 2.622 357 T HA -0.176 4.174 4.350 -0.001 0.000 0.266 357 T C 1.903 176.443 174.700 -0.268 0.000 1.047 357 T CA 1.776 63.761 62.100 -0.191 0.000 1.159 357 T CB -0.180 68.594 68.868 -0.156 0.000 0.863 357 T HN 0.241 nan 8.240 nan 0.000 0.422 358 K N 1.231 121.440 120.400 -0.318 0.000 2.097 358 K HA 0.175 4.495 4.320 -0.001 0.000 0.205 358 K C 2.575 178.792 176.600 -0.637 0.000 1.050 358 K CA 1.124 57.022 56.287 -0.647 0.000 0.938 358 K CB -0.819 31.414 32.500 -0.444 0.000 0.718 358 K HN 0.361 nan 8.250 nan 0.000 0.442 359 A N 1.254 123.932 122.820 -0.237 0.000 1.877 359 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 359 A C 2.534 180.067 177.584 -0.085 0.000 1.186 359 A CA 1.760 53.751 52.037 -0.076 0.000 0.620 359 A CB -0.797 18.186 19.000 -0.028 0.000 0.822 359 A HN 0.042 nan 8.150 nan 0.000 0.443 360 V N 0.186 120.027 119.914 -0.121 0.000 2.255 360 V HA -0.319 3.800 4.120 -0.001 0.000 0.247 360 V C 2.582 178.623 176.094 -0.087 0.000 1.051 360 V CA 2.488 64.736 62.300 -0.086 0.000 1.018 360 V CB -0.812 30.954 31.823 -0.094 0.000 0.641 360 V HN 0.796 nan 8.190 nan 0.000 0.445 361 E N -0.188 119.895 120.200 -0.194 0.000 2.023 361 E HA -0.249 4.101 4.350 -0.001 0.000 0.196 361 E C 2.189 178.778 176.600 -0.018 0.000 1.003 361 E CA 1.986 58.276 56.400 -0.183 0.000 0.809 361 E CB -0.198 29.287 29.700 -0.357 0.000 0.755 361 E HN 0.522 nan 8.360 nan 0.000 0.449 362 F N 0.895 120.879 119.950 0.057 0.000 2.102 362 F HA -0.142 4.386 4.527 0.001 0.000 0.298 362 F C 2.394 178.330 175.800 0.227 0.000 1.105 362 F CA 0.829 58.908 58.000 0.132 0.000 1.239 362 F CB -0.986 38.080 39.000 0.110 0.000 0.991 362 F HN 0.074 nan 8.300 nan 0.000 0.474 363 L N -0.226 121.174 121.223 0.295 0.000 2.046 363 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 363 L C 2.364 179.417 176.870 0.306 0.000 1.077 363 L CA 1.551 56.538 54.840 0.246 0.000 0.747 363 L CB -0.676 41.414 42.059 0.052 0.000 0.896 363 L HN 0.161 nan 8.230 nan 0.000 0.432 364 E N -0.292 120.006 120.200 0.164 0.000 2.150 364 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 364 E C 1.625 178.275 176.600 0.085 0.000 0.985 364 E CA 0.912 57.370 56.400 0.096 0.000 0.814 364 E CB -0.035 29.680 29.700 0.026 0.000 0.752 364 E HN 0.440 nan 8.360 nan 0.000 0.466 365 D N 0.051 120.516 120.400 0.109 0.000 2.218 365 D HA -0.129 4.511 4.640 -0.001 0.000 0.204 365 D C 1.323 177.573 176.300 -0.083 0.000 0.976 365 D CA 1.036 55.047 54.000 0.017 0.000 0.853 365 D CB -0.089 40.732 40.800 0.034 0.000 0.939 365 D HN 0.323 nan 8.370 nan 0.000 0.481 366 H N -1.092 118.048 119.070 0.116 0.000 2.529 366 H HA 0.272 4.827 4.556 -0.002 0.000 0.277 366 H C 1.184 176.464 175.328 -0.079 0.000 1.004 366 H CA 0.667 56.761 56.048 0.077 0.000 1.167 366 H CB 0.718 30.620 29.762 0.233 0.000 1.445 366 H HN 0.139 nan 8.280 nan 0.000 0.554 367 G N 0.916 109.726 108.800 0.017 0.000 2.149 367 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.235 367 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.235 367 G C -0.475 174.301 174.900 -0.207 0.000 1.018 367 G CA -0.262 44.773 45.100 -0.109 0.000 0.728 367 G HN 0.334 nan 8.290 nan 0.000 0.508 368 Y N -0.187 120.083 120.300 -0.050 0.000 2.309 368 Y HA 0.598 5.147 4.550 -0.001 0.000 0.327 368 Y C 1.403 177.150 175.900 -0.255 0.000 1.172 368 Y CA -0.520 57.498 58.100 -0.138 0.000 1.280 368 Y CB 0.762 39.176 38.460 -0.077 0.000 1.234 368 Y HN 0.177 nan 8.280 nan 0.000 0.512 369 M N 3.113 122.507 119.600 -0.342 0.000 2.217 369 M HA 0.304 4.783 4.480 -0.001 0.000 0.354 369 M C -1.115 174.814 176.300 -0.618 0.000 1.225 369 M CA -0.128 54.820 55.300 -0.587 0.000 1.137 369 M CB 0.497 32.512 32.600 -0.975 0.000 1.576 369 M HN 0.305 nan 8.290 nan 0.000 0.461 370 V N 3.131 122.843 119.914 -0.336 0.000 2.577 370 V HA 0.321 4.441 4.120 -0.001 0.000 0.303 370 V C -0.465 175.642 176.094 0.021 0.000 1.042 370 V CA -0.789 61.446 62.300 -0.108 0.000 0.872 370 V CB 1.885 33.689 31.823 -0.030 0.000 0.998 370 V HN 0.813 nan 8.190 nan 0.000 0.423 371 E N 4.037 124.359 120.200 0.203 0.000 2.151 371 E HA 0.633 4.982 4.350 -0.001 0.000 0.275 371 E C -1.626 175.073 176.600 0.165 0.000 0.936 371 E CA -0.511 56.021 56.400 0.220 0.000 0.777 371 E CB 2.054 31.952 29.700 0.330 0.000 1.108 371 E HN 0.468 nan 8.360 nan 0.000 0.401 372 V N 3.115 123.105 119.914 0.127 0.000 2.398 372 V HA 0.594 4.713 4.120 -0.001 0.000 0.286 372 V C -0.174 176.008 176.094 0.146 0.000 1.026 372 V CA -0.652 61.731 62.300 0.139 0.000 0.868 372 V CB 1.139 33.034 31.823 0.120 0.000 0.982 372 V HN 0.760 nan 8.190 nan 0.000 0.443 373 A N 3.930 126.837 122.820 0.145 0.000 2.285 373 A HA 0.531 4.850 4.320 -0.001 0.000 0.310 373 A C -0.341 177.288 177.584 0.075 0.000 1.266 373 A CA -0.352 51.745 52.037 0.100 0.000 0.832 373 A CB 0.857 19.897 19.000 0.066 0.000 1.163 373 A HN 0.903 nan 8.150 nan 0.000 0.499 374 C N 4.218 123.537 119.300 0.031 0.000 2.303 374 C HA 0.598 5.058 4.460 -0.001 0.000 0.341 374 C C -0.004 174.902 174.990 -0.140 0.000 1.244 374 C CA -0.103 58.808 59.018 -0.178 0.000 1.765 374 C CB -1.110 26.484 27.740 -0.244 0.000 2.379 374 C HN 0.631 nan 8.230 nan 0.000 0.530 375 V N 8.389 128.214 119.914 -0.148 0.000 2.398 375 V HA 0.443 4.563 4.120 -0.001 0.000 0.286 375 V C -0.030 176.008 176.094 -0.093 0.000 1.026 375 V CA -0.359 61.890 62.300 -0.086 0.000 0.868 375 V CB 1.321 33.116 31.823 -0.047 0.000 0.982 375 V HN 0.821 nan 8.190 nan 0.000 0.443 376 N N 3.179 121.838 118.700 -0.068 0.000 2.372 376 N HA 0.612 5.352 4.740 -0.001 0.000 0.285 376 N C -1.279 174.209 175.510 -0.036 0.000 1.008 376 N CA -0.208 52.809 53.050 -0.055 0.000 0.880 376 N CB 2.491 40.937 38.487 -0.067 0.000 1.239 376 N HN 0.391 nan 8.380 nan 0.000 0.484 377 V N 1.227 121.130 119.914 -0.018 0.000 2.588 377 V HA 0.759 4.879 4.120 -0.001 0.000 0.304 377 V C -0.426 175.586 176.094 -0.137 0.000 1.042 377 V CA -0.806 61.468 62.300 -0.043 0.000 0.877 377 V CB 1.565 33.413 31.823 0.041 0.000 0.996 377 V HN 0.758 nan 8.190 nan 0.000 0.425 378 A N 5.225 127.987 122.820 -0.097 0.000 2.374 378 A HA 0.904 5.223 4.320 -0.001 0.000 0.305 378 A C -0.679 176.967 177.584 0.103 0.000 1.053 378 A CA -0.759 51.248 52.037 -0.049 0.000 0.726 378 A CB 1.389 20.390 19.000 0.002 0.000 1.229 378 A HN 0.780 nan 8.150 nan 0.000 0.431 379 K N 1.095 121.518 120.400 0.038 0.000 2.435 379 K HA 0.642 4.962 4.320 -0.001 0.000 0.251 379 K C -0.039 176.512 176.600 -0.082 0.000 0.954 379 K CA -0.676 55.630 56.287 0.030 0.000 0.820 379 K CB 2.202 34.673 32.500 -0.049 0.000 1.292 379 K HN 0.819 nan 8.250 nan 0.000 0.436 380 T N -0.689 113.728 114.554 -0.229 0.000 2.833 380 T HA 0.365 4.715 4.350 -0.001 0.000 0.292 380 T C 0.297 174.911 174.700 -0.143 0.000 1.031 380 T CA -0.403 61.525 62.100 -0.287 0.000 0.937 380 T CB 0.779 69.406 68.868 -0.402 0.000 1.256 380 T HN 0.390 nan 8.240 nan 0.000 0.551 381 K N -1.072 119.252 120.400 -0.127 0.000 2.531 381 K HA 0.678 4.997 4.320 -0.001 0.000 0.265 381 K C 0.763 177.315 176.600 -0.081 0.000 1.045 381 K CA -0.468 55.773 56.287 -0.077 0.000 1.040 381 K CB 0.248 32.716 32.500 -0.054 0.000 1.436 381 K HN 0.855 nan 8.250 nan 0.000 0.571 388 M N 1.915 121.410 119.600 -0.174 0.000 2.185 388 M HA 0.345 4.825 4.480 -0.001 0.000 0.357 388 M C -0.869 175.315 176.300 -0.194 0.000 1.260 388 M CA -0.230 54.995 55.300 -0.124 0.000 1.124 388 M CB 0.395 32.970 32.600 -0.043 0.000 1.600 388 M HN 0.149 nan 8.290 nan 0.000 0.467 389 F N 4.122 124.055 119.950 -0.029 0.000 2.472 389 F HA 0.176 4.702 4.527 -0.001 0.000 0.364 389 F C 0.249 176.020 175.800 -0.049 0.000 1.090 389 F CA 0.260 58.233 58.000 -0.044 0.000 1.188 389 F CB 0.351 39.325 39.000 -0.043 0.000 1.105 389 F HN 0.505 nan 8.300 nan 0.000 0.536 390 E N 1.815 122.062 120.200 0.079 0.000 2.158 390 E HA 0.367 4.716 4.350 -0.001 0.000 0.271 390 E C -0.758 175.825 176.600 -0.029 0.000 0.911 390 E CA -0.844 55.573 56.400 0.028 0.000 0.767 390 E CB 1.484 31.186 29.700 0.003 0.000 1.120 390 E HN 0.510 nan 8.360 nan 0.000 0.405 391 S N 2.227 117.919 115.700 -0.015 0.000 2.525 391 S HA 0.278 4.748 4.470 -0.001 0.000 0.278 391 S C -0.237 174.358 174.600 -0.009 0.000 1.234 391 S CA -0.744 57.424 58.200 -0.053 0.000 1.058 391 S CB 0.570 63.762 63.200 -0.013 0.000 0.983 391 S HN 0.475 nan 8.310 nan 0.000 0.495 392 H N 1.583 120.660 119.070 0.011 0.000 2.607 392 H HA 0.268 4.824 4.556 -0.001 0.000 0.367 392 H C 0.362 175.683 175.328 -0.011 0.000 1.181 392 H CA -0.778 55.269 56.048 -0.002 0.000 1.402 392 H CB 0.479 30.236 29.762 -0.010 0.000 1.474 392 H HN 0.586 nan 8.280 nan 0.000 0.596 393 N N 2.476 121.253 118.700 0.127 0.000 2.395 393 N HA 0.014 4.754 4.740 -0.001 0.000 0.246 393 N C -2.331 173.191 175.510 0.020 0.000 1.246 393 N CA -1.016 52.067 53.050 0.055 0.000 0.879 393 N CB 0.038 38.550 38.487 0.041 0.000 1.098 393 N HN 0.411 nan 8.380 nan 0.000 0.444 394 P HA 0.131 nan 4.420 nan 0.000 0.271 394 P C -0.709 176.493 177.300 -0.164 0.000 1.218 394 P CA -0.201 62.816 63.100 -0.139 0.000 0.780 394 P CB 0.657 32.213 31.700 -0.240 0.000 0.901 395 V N 3.939 123.738 119.914 -0.193 0.000 2.409 395 V HA 0.235 4.354 4.120 -0.001 0.000 0.291 395 V C -0.630 175.333 176.094 -0.219 0.000 1.020 395 V CA -0.584 61.642 62.300 -0.124 0.000 0.848 395 V CB 0.639 32.444 31.823 -0.030 0.000 0.990 395 V HN 0.375 nan 8.190 nan 0.000 0.430 396 Y N 4.985 125.309 120.300 0.039 0.000 2.452 396 Y HA 0.463 5.013 4.550 -0.001 0.000 0.348 396 Y C 0.488 176.422 175.900 0.056 0.000 0.985 396 Y CA -0.404 57.720 58.100 0.040 0.000 1.214 396 Y CB 0.536 39.014 38.460 0.030 0.000 1.136 396 Y HN 0.462 nan 8.280 nan 0.000 0.523 397 I N 5.867 126.537 120.570 0.167 0.000 2.297 397 I HA 0.253 4.422 4.170 -0.001 0.000 0.291 397 I C -0.368 175.842 176.117 0.156 0.000 1.033 397 I CA -0.223 61.166 61.300 0.150 0.000 1.253 397 I CB 0.466 38.522 38.000 0.094 0.000 1.396 397 I HN 0.438 nan 8.210 nan 0.000 0.476 398 I N 6.164 126.828 120.570 0.156 0.000 2.307 398 I HA 0.255 4.424 4.170 -0.001 0.000 0.289 398 I C -0.022 176.181 176.117 0.143 0.000 1.021 398 I CA -0.165 61.215 61.300 0.134 0.000 1.224 398 I CB 1.193 39.248 38.000 0.093 0.000 1.376 398 I HN 0.479 nan 8.210 nan 0.000 0.470 399 T N 5.621 120.284 114.554 0.182 0.000 2.794 399 T HA 0.721 5.071 4.350 -0.001 0.000 0.280 399 T C -0.170 174.743 174.700 0.355 0.000 0.987 399 T CA -0.546 61.696 62.100 0.237 0.000 0.993 399 T CB 1.651 70.650 68.868 0.218 0.000 0.939 399 T HN 0.693 nan 8.240 nan 0.000 0.449 400 A N 3.227 126.237 122.820 0.316 0.000 2.449 400 A HA 0.919 5.238 4.320 -0.001 0.000 0.302 400 A C -1.615 176.246 177.584 0.461 0.000 1.048 400 A CA -1.061 51.134 52.037 0.263 0.000 0.708 400 A CB 1.331 20.279 19.000 -0.086 0.000 1.274 400 A HN 1.013 nan 8.150 nan 0.000 0.410 401 W N 1.026 122.472 121.300 0.243 0.000 3.059 401 W HA 0.660 5.319 4.660 -0.001 0.000 0.329 401 W C -1.485 175.210 176.519 0.294 0.000 1.246 401 W CA -0.818 56.699 57.345 0.287 0.000 1.190 401 W CB 1.003 30.540 29.460 0.127 0.000 1.423 401 W HN 0.406 nan 8.180 nan 0.000 0.571 402 K N 3.220 123.757 120.400 0.229 0.000 2.276 402 K HA 0.317 4.636 4.320 -0.001 0.000 0.285 402 K C 0.581 177.196 176.600 0.025 0.000 1.062 402 K CA 0.524 56.784 56.287 -0.046 0.000 0.918 402 K CB 1.282 33.740 32.500 -0.071 0.000 1.055 402 K HN 0.870 nan 8.250 nan 0.000 0.477 403 S N 0.000 115.631 115.700 -0.114 0.000 2.498 403 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 403 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 403 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 403 S HN 0.000 nan 8.310 nan 0.000 0.517