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 1y19_1_F DATA FIRST_RESID 209 DATA SEQUENCE PVQLNLLYVQ ARDDILNGSH PVSFDKACEF AGFQCQIQFG PHNEQKHKAG DATA SEQUENCE FLDLKDFLPK EYVKQKGERK IFQAHKNCGQ MSEIEAKVRY VKLARSLKTY DATA SEQUENCE GVSFFLVKEK MKGKNKLVPR LLGITKECVM RVDEKTKEVI QEWSLTNIKR DATA SEQUENCE WAASPKSFTL DFGDYQDGYY SVQTTEGEQI AQLIAGYIDI IL 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 209 P HA 0.000 nan 4.420 nan 0.000 0.216 209 P C 0.000 177.296 177.300 -0.007 0.000 1.155 209 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 209 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 210 V N 1.564 121.476 119.914 -0.003 0.000 2.427 210 V HA -0.199 3.921 4.120 0.000 0.000 0.248 210 V C 2.620 178.717 176.094 0.006 0.000 1.051 210 V CA 2.451 64.752 62.300 0.001 0.000 1.048 210 V CB -0.688 31.135 31.823 0.000 0.000 0.666 210 V HN 0.288 nan 8.190 nan 0.000 0.456 211 Q N -0.676 119.128 119.800 0.006 0.000 2.167 211 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 211 Q C 2.231 178.242 176.000 0.018 0.000 0.970 211 Q CA 1.275 57.084 55.803 0.010 0.000 0.855 211 Q CB -0.258 28.485 28.738 0.008 0.000 0.911 211 Q HN 0.511 nan 8.270 nan 0.000 0.438 212 L N 1.131 122.362 121.223 0.014 0.000 2.131 212 L HA -0.158 4.182 4.340 0.000 0.000 0.210 212 L C 1.747 178.646 176.870 0.048 0.000 1.092 212 L CA 1.758 56.610 54.840 0.019 0.000 0.759 212 L CB -0.412 41.642 42.059 -0.008 0.000 0.903 212 L HN 0.129 nan 8.230 nan 0.000 0.435 213 N N -1.192 117.533 118.700 0.042 0.000 2.270 213 N HA -0.114 4.626 4.740 0.000 0.000 0.181 213 N C 1.749 177.307 175.510 0.080 0.000 1.016 213 N CA 1.084 54.184 53.050 0.084 0.000 0.870 213 N CB -0.105 38.409 38.487 0.045 0.000 0.979 213 N HN 0.405 nan 8.380 nan 0.000 0.431 214 L N -0.151 121.094 121.223 0.037 0.000 2.072 214 L HA -0.063 4.277 4.340 0.000 0.000 0.205 214 L C 2.065 178.941 176.870 0.009 0.000 1.079 214 L CA 0.690 55.536 54.840 0.010 0.000 0.752 214 L CB -0.405 41.657 42.059 0.005 0.000 0.906 214 L HN 0.233 nan 8.230 nan 0.000 0.436 215 L N -1.390 119.857 121.223 0.039 0.000 2.046 215 L HA -0.267 4.073 4.340 0.000 0.000 0.208 215 L C 2.683 179.589 176.870 0.061 0.000 1.077 215 L CA 1.329 56.202 54.840 0.055 0.000 0.747 215 L CB -0.701 41.400 42.059 0.070 0.000 0.896 215 L HN 0.231 nan 8.230 nan 0.000 0.432 216 Y N 0.725 120.989 120.300 -0.060 0.000 2.070 216 Y HA -0.263 4.287 4.550 0.000 0.000 0.280 216 Y C 2.444 178.232 175.900 -0.187 0.000 1.148 216 Y CA 1.733 59.748 58.100 -0.141 0.000 1.125 216 Y CB -0.777 37.575 38.460 -0.179 0.000 0.975 216 Y HN -0.169 nan 8.280 nan 0.000 0.492 217 V N 0.787 120.457 119.914 -0.407 0.000 2.324 217 V HA -0.368 3.752 4.120 0.000 0.000 0.250 217 V C 2.438 178.324 176.094 -0.348 0.000 1.060 217 V CA 2.374 64.385 62.300 -0.481 0.000 1.042 217 V CB -0.926 30.767 31.823 -0.216 0.000 0.650 217 V HN 0.447 nan 8.190 nan 0.000 0.450 218 Q N 0.260 119.945 119.800 -0.192 0.000 2.046 218 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 218 Q C 2.182 178.124 176.000 -0.096 0.000 0.975 218 Q CA 2.231 57.965 55.803 -0.116 0.000 0.836 218 Q CB -0.670 28.040 28.738 -0.048 0.000 0.896 218 Q HN 0.587 nan 8.270 nan 0.000 0.428 219 A N 0.634 123.422 122.820 -0.052 0.000 1.902 219 A HA -0.200 4.120 4.320 0.000 0.000 0.217 219 A C 2.169 179.752 177.584 -0.001 0.000 1.181 219 A CA 1.676 53.755 52.037 0.070 0.000 0.623 219 A CB -0.668 18.464 19.000 0.221 0.000 0.818 219 A HN 0.410 nan 8.150 nan 0.000 0.443 220 R N -0.390 119.950 120.500 -0.266 0.000 2.075 220 R HA -0.153 4.187 4.340 0.000 0.000 0.232 220 R C 1.254 177.424 176.300 -0.216 0.000 1.126 220 R CA 1.862 57.762 56.100 -0.334 0.000 0.963 220 R CB -0.367 29.393 30.300 -0.899 0.000 0.858 220 R HN 0.422 nan 8.270 nan 0.000 0.435 221 D N 0.742 121.002 120.400 -0.233 0.000 2.117 221 D HA -0.126 4.514 4.640 0.000 0.000 0.198 221 D C 1.436 177.676 176.300 -0.101 0.000 0.982 221 D CA 1.140 55.042 54.000 -0.163 0.000 0.828 221 D CB -0.375 40.329 40.800 -0.160 0.000 0.967 221 D HN 0.236 nan 8.370 nan 0.000 0.464 222 D N 0.103 120.459 120.400 -0.072 0.000 2.149 222 D HA -0.087 4.553 4.640 0.000 0.000 0.198 222 D C 2.186 178.484 176.300 -0.004 0.000 0.990 222 D CA 0.476 54.462 54.000 -0.024 0.000 0.839 222 D CB -0.113 40.694 40.800 0.011 0.000 0.948 222 D HN 0.289 nan 8.370 nan 0.000 0.460 223 I N 0.228 120.777 120.570 -0.034 0.000 2.286 223 I HA -0.165 4.005 4.170 0.000 0.000 0.245 223 I C 2.278 178.362 176.117 -0.054 0.000 1.104 223 I CA 0.517 61.767 61.300 -0.084 0.000 1.397 223 I CB -0.051 37.827 38.000 -0.205 0.000 1.072 223 I HN -0.031 nan 8.210 nan 0.000 0.417 224 L N 0.941 122.131 121.223 -0.055 0.000 2.093 224 L HA -0.166 4.174 4.340 0.000 0.000 0.208 224 L C 1.927 178.763 176.870 -0.056 0.000 1.085 224 L CA 1.678 56.490 54.840 -0.047 0.000 0.755 224 L CB -0.767 41.246 42.059 -0.076 0.000 0.904 224 L HN 0.505 nan 8.230 nan 0.000 0.435 225 N N -0.602 118.060 118.700 -0.063 0.000 2.322 225 N HA 0.029 4.769 4.740 0.000 0.000 0.194 225 N C 1.298 176.769 175.510 -0.066 0.000 1.126 225 N CA 0.573 53.585 53.050 -0.063 0.000 0.845 225 N CB 0.468 38.917 38.487 -0.064 0.000 0.976 225 N HN 0.245 nan 8.380 nan 0.000 0.475 226 G N 0.250 109.010 108.800 -0.068 0.000 2.184 226 G HA2 -0.360 3.600 3.960 0.000 0.000 0.264 226 G HA3 -0.360 3.600 3.960 0.000 0.000 0.264 226 G C 0.962 175.830 174.900 -0.053 0.000 0.975 226 G CA 0.512 45.563 45.100 -0.081 0.000 0.642 226 G HN 0.396 nan 8.290 nan 0.000 0.536 227 S N -0.862 114.820 115.700 -0.029 0.000 2.399 227 S HA -0.034 4.436 4.470 0.000 0.000 0.231 227 S C 0.955 175.597 174.600 0.070 0.000 1.022 227 S CA 1.264 59.458 58.200 -0.010 0.000 0.983 227 S CB -0.096 63.086 63.200 -0.031 0.000 0.803 227 S HN 0.837 nan 8.310 nan 0.000 0.480 228 H N 1.590 120.627 119.070 -0.055 0.000 2.673 228 H HA 0.316 4.872 4.556 0.000 0.000 0.293 228 H C -3.185 172.100 175.328 -0.071 0.000 1.065 228 H CA -2.760 53.270 56.048 -0.030 0.000 1.236 228 H CB 0.872 30.625 29.762 -0.015 0.000 1.389 228 H HN 0.032 nan 8.280 nan 0.000 0.481 229 P HA -0.027 nan 4.420 nan 0.000 0.271 229 P C -0.858 176.367 177.300 -0.125 0.000 1.233 229 P CA -0.079 62.903 63.100 -0.197 0.000 0.764 229 P CB 0.917 32.316 31.700 -0.502 0.000 0.825 230 V N 0.904 120.787 119.914 -0.052 0.000 2.914 230 V HA 0.753 4.873 4.120 0.000 0.000 0.314 230 V C 0.197 176.418 176.094 0.213 0.000 1.084 230 V CA -1.035 61.295 62.300 0.050 0.000 0.963 230 V CB 1.786 33.657 31.823 0.080 0.000 1.025 230 V HN 0.520 nan 8.190 nan 0.000 0.432 231 S N 2.408 118.198 115.700 0.149 0.000 2.606 231 S HA 0.242 4.712 4.470 0.000 0.000 0.257 231 S C 0.737 175.370 174.600 0.055 0.000 1.327 231 S CA 0.433 58.721 58.200 0.146 0.000 0.984 231 S CB 0.266 63.498 63.200 0.052 0.000 0.941 231 S HN 1.099 nan 8.310 nan 0.000 0.576 232 F N 1.336 121.050 119.950 -0.393 0.000 2.075 232 F HA -0.055 4.472 4.527 0.000 0.000 0.297 232 F C 2.037 177.602 175.800 -0.392 0.000 1.113 232 F CA 2.013 59.513 58.000 -0.834 0.000 1.218 232 F CB -0.927 37.636 39.000 -0.728 0.000 0.984 232 F HN 0.674 nan 8.300 nan 0.000 0.472 233 D N 0.431 120.672 120.400 -0.266 0.000 2.133 233 D HA -0.209 4.431 4.640 0.000 0.000 0.192 233 D C 2.180 178.282 176.300 -0.330 0.000 1.001 233 D CA 1.395 55.208 54.000 -0.312 0.000 0.844 233 D CB -0.220 40.484 40.800 -0.161 0.000 0.944 233 D HN 0.270 nan 8.370 nan 0.000 0.447 234 K N 0.698 120.950 120.400 -0.246 0.000 2.097 234 K HA 0.010 4.330 4.320 0.000 0.000 0.205 234 K C 2.104 178.542 176.600 -0.268 0.000 1.050 234 K CA 0.684 56.786 56.287 -0.309 0.000 0.938 234 K CB -0.399 31.993 32.500 -0.180 0.000 0.718 234 K HN 0.054 nan 8.250 nan 0.000 0.442 235 A N 0.726 123.505 122.820 -0.067 0.000 1.972 235 A HA -0.176 4.144 4.320 0.000 0.000 0.219 235 A C 2.554 180.125 177.584 -0.023 0.000 1.169 235 A CA 1.587 53.699 52.037 0.125 0.000 0.635 235 A CB -0.827 18.316 19.000 0.238 0.000 0.810 235 A HN 0.362 nan 8.150 nan 0.000 0.446 236 C N -0.972 118.153 119.300 -0.292 0.000 2.475 236 C HA 0.000 4.460 4.460 0.000 0.000 0.279 236 C C 2.565 177.401 174.990 -0.257 0.000 1.322 236 C CA 0.776 59.606 59.018 -0.314 0.000 1.734 236 C CB -1.087 26.340 27.740 -0.522 0.000 2.005 236 C HN 0.673 nan 8.230 nan 0.000 0.495 237 E N 0.468 120.457 120.200 -0.353 0.000 2.031 237 E HA -0.190 4.160 4.350 0.000 0.000 0.193 237 E C 1.831 178.175 176.600 -0.427 0.000 0.994 237 E CA 1.477 57.593 56.400 -0.473 0.000 0.800 237 E CB -0.306 29.050 29.700 -0.573 0.000 0.752 237 E HN 0.690 nan 8.360 nan 0.000 0.447 238 F N 1.029 120.892 119.950 -0.144 0.000 2.095 238 F HA -0.271 4.256 4.527 0.000 0.000 0.298 238 F C 2.603 178.527 175.800 0.206 0.000 1.104 238 F CA 0.735 58.726 58.000 -0.014 0.000 1.232 238 F CB -0.411 38.496 39.000 -0.154 0.000 0.987 238 F HN 0.060 nan 8.300 nan 0.000 0.475 239 A N 0.660 123.675 122.820 0.325 0.000 1.903 239 A HA -0.224 4.096 4.320 0.000 0.000 0.219 239 A C 2.495 180.215 177.584 0.226 0.000 1.191 239 A CA 2.101 54.339 52.037 0.335 0.000 0.638 239 A CB -1.748 17.366 19.000 0.190 0.000 0.823 239 A HN 0.449 nan 8.150 nan 0.000 0.451 240 G N -1.565 107.243 108.800 0.014 0.000 2.469 240 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 240 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 240 G C 1.288 176.195 174.900 0.011 0.000 1.136 240 G CA 1.265 46.325 45.100 -0.067 0.000 0.759 240 G HN 0.438 nan 8.290 nan 0.000 0.562 241 F N 0.216 120.280 119.950 0.189 0.000 2.187 241 F HA 0.108 4.635 4.527 0.000 0.000 0.295 241 F C 2.820 178.738 175.800 0.198 0.000 1.091 241 F CA 0.956 59.086 58.000 0.217 0.000 1.308 241 F CB -0.772 38.445 39.000 0.362 0.000 1.030 241 F HN 0.153 nan 8.300 nan 0.000 0.487 242 Q N -0.383 119.725 119.800 0.513 0.000 2.096 242 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 242 Q C 2.361 178.471 176.000 0.184 0.000 0.982 242 Q CA 2.180 58.199 55.803 0.359 0.000 0.850 242 Q CB -0.356 28.639 28.738 0.428 0.000 0.901 242 Q HN 0.434 nan 8.270 nan 0.000 0.422 243 C N 0.047 119.429 119.300 0.137 0.000 2.432 243 C HA -0.144 4.316 4.460 0.000 0.000 0.277 243 C C 2.672 177.451 174.990 -0.350 0.000 1.249 243 C CA 1.076 60.003 59.018 -0.153 0.000 1.725 243 C CB -0.923 26.586 27.740 -0.385 0.000 2.028 243 C HN 0.619 nan 8.230 nan 0.000 0.477 244 Q N 1.010 120.646 119.800 -0.273 0.000 2.096 244 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 244 Q C 1.796 177.825 176.000 0.048 0.000 0.982 244 Q CA 1.933 57.766 55.803 0.049 0.000 0.850 244 Q CB -0.415 28.460 28.738 0.229 0.000 0.901 244 Q HN 0.692 nan 8.270 nan 0.000 0.422 245 I N -0.186 120.376 120.570 -0.014 0.000 2.315 245 I HA -0.267 3.903 4.170 0.000 0.000 0.248 245 I C 2.180 178.223 176.117 -0.123 0.000 1.117 245 I CA 1.347 62.596 61.300 -0.084 0.000 1.404 245 I CB -0.251 37.642 38.000 -0.179 0.000 1.071 245 I HN 0.322 nan 8.210 nan 0.000 0.419 246 Q N -0.508 119.138 119.800 -0.257 0.000 2.376 246 Q HA 0.070 4.410 4.340 0.000 0.000 0.206 246 Q C 1.464 177.232 176.000 -0.385 0.000 0.921 246 Q CA 1.017 56.557 55.803 -0.439 0.000 0.911 246 Q CB 0.335 28.602 28.738 -0.785 0.000 1.032 246 Q HN 0.514 nan 8.270 nan 0.000 0.510 247 F N -0.696 119.337 119.950 0.139 0.000 2.789 247 F HA 0.362 4.889 4.527 0.000 0.000 0.320 247 F C 1.162 177.094 175.800 0.220 0.000 1.079 247 F CA -0.057 58.054 58.000 0.185 0.000 1.205 247 F CB 1.140 40.208 39.000 0.112 0.000 1.046 247 F HN 0.074 nan 8.300 nan 0.000 0.586 248 G N 0.965 109.960 108.800 0.326 0.000 2.660 248 G HA2 -0.169 3.791 3.960 0.000 0.000 0.247 248 G HA3 -0.169 3.791 3.960 0.000 0.000 0.247 248 G C -2.900 172.260 174.900 0.432 0.000 1.328 248 G CA -1.494 43.785 45.100 0.298 0.000 0.884 248 G HN -0.083 nan 8.290 nan 0.000 0.531 249 P HA 0.147 nan 4.420 nan 0.000 0.266 249 P C 0.015 177.474 177.300 0.265 0.000 1.180 249 P CA 0.473 63.729 63.100 0.260 0.000 0.765 249 P CB 0.183 31.963 31.700 0.134 0.000 0.806 250 H N 2.716 121.690 119.070 -0.159 0.000 2.848 250 H HA 0.149 4.705 4.556 0.000 0.000 0.317 250 H C 0.045 175.305 175.328 -0.113 0.000 1.046 250 H CA 0.462 56.294 56.048 -0.359 0.000 1.470 250 H CB -0.116 29.182 29.762 -0.774 0.000 1.483 250 H HN 0.180 nan 8.280 nan 0.000 0.548 251 N N 4.637 122.956 118.700 -0.635 0.000 2.518 251 N HA 0.022 4.762 4.740 0.000 0.000 0.254 251 N C 0.404 175.339 175.510 -0.958 0.000 0.979 251 N CA -0.362 52.223 53.050 -0.774 0.000 0.930 251 N CB 0.775 38.795 38.487 -0.779 0.000 1.152 251 N HN 0.761 nan 8.380 nan 0.000 0.505 252 E N 2.160 121.955 120.200 -0.676 0.000 2.114 252 E HA -0.259 4.091 4.350 0.000 0.000 0.199 252 E C 0.665 177.005 176.600 -0.434 0.000 1.008 252 E CA 1.639 57.746 56.400 -0.487 0.000 0.810 252 E CB 0.228 29.776 29.700 -0.253 0.000 0.739 252 E HN 0.721 nan 8.360 nan 0.000 0.456 253 Q N -0.172 119.386 119.800 -0.402 0.000 2.378 253 Q HA -0.030 4.310 4.340 0.000 0.000 0.205 253 Q C 1.996 177.756 176.000 -0.400 0.000 0.954 253 Q CA 0.714 56.321 55.803 -0.327 0.000 0.901 253 Q CB 0.174 28.764 28.738 -0.247 0.000 0.981 253 Q HN 0.078 nan 8.270 nan 0.000 0.483 254 K N -0.366 119.660 120.400 -0.623 0.000 2.350 254 K HA 0.035 4.355 4.320 0.000 0.000 0.196 254 K C -0.167 175.836 176.600 -0.995 0.000 1.084 254 K CA 0.205 56.057 56.287 -0.725 0.000 0.967 254 K CB 0.569 32.589 32.500 -0.799 0.000 0.950 254 K HN 0.222 nan 8.250 nan 0.000 0.512 255 H N 1.819 120.337 119.070 -0.921 0.000 2.482 255 H HA 0.150 4.706 4.556 0.000 0.000 0.231 255 H C -0.985 173.864 175.328 -0.798 0.000 1.612 255 H CA -0.807 54.586 56.048 -1.092 0.000 1.279 255 H CB 0.430 29.653 29.762 -0.899 0.000 1.562 255 H HN 0.065 nan 8.280 nan 0.000 0.553 256 K N 0.100 120.304 120.400 -0.326 0.000 2.238 256 K HA 0.744 5.064 4.320 0.000 0.000 0.239 256 K C -0.215 176.531 176.600 0.243 0.000 0.987 256 K CA -1.308 54.918 56.287 -0.101 0.000 0.857 256 K CB 1.625 34.071 32.500 -0.090 0.000 1.154 256 K HN 0.202 nan 8.250 nan 0.000 0.439 257 A N 0.593 123.596 122.820 0.305 0.000 2.615 257 A HA 0.246 4.566 4.320 0.000 0.000 0.240 257 A C 1.338 179.073 177.584 0.253 0.000 1.003 257 A CA 1.276 53.514 52.037 0.334 0.000 0.778 257 A CB -1.528 17.591 19.000 0.198 0.000 0.907 257 A HN 1.408 nan 8.150 nan 0.000 0.507 258 G N 1.370 110.308 108.800 0.229 0.000 2.217 258 G HA2 -0.329 3.631 3.960 0.000 0.000 0.246 258 G HA3 -0.329 3.631 3.960 0.000 0.000 0.246 258 G C 0.821 175.834 174.900 0.187 0.000 0.990 258 G CA 0.947 46.142 45.100 0.158 0.000 0.627 258 G HN 1.611 nan 8.290 nan 0.000 0.522 259 F N 1.356 121.386 119.950 0.134 0.000 2.134 259 F HA 0.324 4.851 4.527 0.000 0.000 0.299 259 F C 1.340 177.172 175.800 0.053 0.000 1.097 259 F CA 1.087 59.146 58.000 0.097 0.000 1.264 259 F CB -0.040 39.044 39.000 0.140 0.000 1.001 259 F HN 0.183 nan 8.300 nan 0.000 0.479 260 L N 1.136 122.344 121.223 -0.026 0.000 2.350 260 L HA 0.137 4.477 4.340 0.000 0.000 0.275 260 L C -0.480 176.335 176.870 -0.092 0.000 1.099 260 L CA -0.465 54.240 54.840 -0.226 0.000 0.808 260 L CB 0.632 42.477 42.059 -0.356 0.000 1.149 260 L HN -0.082 nan 8.230 nan 0.000 0.442 261 D N 2.995 123.405 120.400 0.016 0.000 2.500 261 D HA 0.171 4.811 4.640 0.000 0.000 0.219 261 D C 1.200 177.621 176.300 0.200 0.000 1.137 261 D CA -0.179 53.881 54.000 0.099 0.000 0.946 261 D CB 0.556 41.425 40.800 0.115 0.000 1.022 261 D HN 0.376 nan 8.370 nan 0.000 0.518 262 L N 2.176 123.471 121.223 0.121 0.000 2.369 262 L HA -0.232 4.108 4.340 0.000 0.000 0.220 262 L C 2.047 179.023 176.870 0.177 0.000 1.119 262 L CA 1.081 56.012 54.840 0.151 0.000 0.780 262 L CB -0.233 41.878 42.059 0.086 0.000 0.906 262 L HN 0.321 nan 8.230 nan 0.000 0.442 263 K N -0.415 120.068 120.400 0.137 0.000 2.288 263 K HA -0.076 4.244 4.320 0.000 0.000 0.201 263 K C 0.726 177.366 176.600 0.067 0.000 1.048 263 K CA 0.761 57.102 56.287 0.089 0.000 0.956 263 K CB 0.109 32.642 32.500 0.055 0.000 0.746 263 K HN 0.323 nan 8.250 nan 0.000 0.461 264 D N -0.899 119.560 120.400 0.098 0.000 2.402 264 D HA 0.074 4.714 4.640 0.000 0.000 0.216 264 D C 0.205 176.298 176.300 -0.346 0.000 1.128 264 D CA 0.312 54.253 54.000 -0.098 0.000 0.833 264 D CB 0.397 41.111 40.800 -0.142 0.000 0.971 264 D HN 0.118 nan 8.370 nan 0.000 0.503 265 F N -0.209 119.767 119.950 0.044 0.000 2.925 265 F HA 0.299 4.826 4.527 0.000 0.000 0.359 265 F C 0.415 176.267 175.800 0.087 0.000 1.038 265 F CA -0.027 58.013 58.000 0.066 0.000 1.130 265 F CB 1.335 40.370 39.000 0.058 0.000 1.093 265 F HN -0.239 nan 8.300 nan 0.000 0.561 266 L N 0.136 121.494 121.223 0.224 0.000 2.393 266 L HA 0.516 4.856 4.340 0.000 0.000 0.260 266 L C -2.650 174.311 176.870 0.151 0.000 1.002 266 L CA -2.129 52.844 54.840 0.222 0.000 0.818 266 L CB 2.516 44.736 42.059 0.268 0.000 1.369 266 L HN -0.344 nan 8.230 nan 0.000 0.412 267 P HA 0.142 nan 4.420 nan 0.000 0.271 267 P C -0.095 177.178 177.300 -0.045 0.000 1.216 267 P CA -0.255 62.839 63.100 -0.009 0.000 0.771 267 P CB 0.659 32.288 31.700 -0.119 0.000 0.864 268 K N 2.846 123.210 120.400 -0.060 0.000 2.066 268 K HA -0.310 4.010 4.320 0.000 0.000 0.221 268 K C 1.657 178.215 176.600 -0.069 0.000 1.056 268 K CA 2.451 58.710 56.287 -0.048 0.000 0.950 268 K CB -0.461 32.003 32.500 -0.060 0.000 0.726 268 K HN 0.666 nan 8.250 nan 0.000 0.456 269 E N 0.163 120.248 120.200 -0.192 0.000 2.396 269 E HA -0.218 4.132 4.350 0.000 0.000 0.200 269 E C 1.071 177.609 176.600 -0.104 0.000 1.023 269 E CA 1.332 57.594 56.400 -0.231 0.000 0.857 269 E CB -0.221 29.237 29.700 -0.402 0.000 0.775 269 E HN 0.635 nan 8.360 nan 0.000 0.525 270 Y N 0.138 120.475 120.300 0.063 0.000 2.445 270 Y HA 0.098 4.648 4.550 0.000 0.000 0.247 270 Y C 2.309 178.288 175.900 0.132 0.000 1.129 270 Y CA -0.202 57.973 58.100 0.126 0.000 1.251 270 Y CB 0.843 39.486 38.460 0.306 0.000 1.176 270 Y HN 0.024 nan 8.280 nan 0.000 0.522 271 V N 0.157 120.198 119.914 0.211 0.000 2.252 271 V HA -0.307 3.813 4.120 0.000 0.000 0.249 271 V C 1.518 177.682 176.094 0.118 0.000 1.056 271 V CA 2.059 64.449 62.300 0.150 0.000 1.022 271 V CB -0.749 31.128 31.823 0.090 0.000 0.641 271 V HN 0.406 nan 8.190 nan 0.000 0.445 272 K N 0.320 120.769 120.400 0.082 0.000 2.968 272 K HA 0.175 4.496 4.320 0.000 0.000 0.249 272 K C 0.896 177.514 176.600 0.030 0.000 1.062 272 K CA 0.069 56.385 56.287 0.048 0.000 1.215 272 K CB 0.099 32.614 32.500 0.025 0.000 1.097 272 K HN 0.440 nan 8.250 nan 0.000 0.462 273 Q N 1.120 120.955 119.800 0.058 0.000 2.247 273 Q HA 0.099 4.439 4.340 0.000 0.000 0.211 273 Q C -0.412 175.634 176.000 0.078 0.000 0.861 273 Q CA -0.063 55.727 55.803 -0.021 0.000 0.949 273 Q CB 0.571 29.173 28.738 -0.227 0.000 1.115 273 Q HN 0.243 nan 8.270 nan 0.000 0.507 274 K N 0.514 120.970 120.400 0.094 0.000 3.451 274 K HA -0.168 4.152 4.320 0.000 0.000 0.273 274 K C 0.568 177.241 176.600 0.121 0.000 0.944 274 K CA 0.860 57.196 56.287 0.081 0.000 0.734 274 K CB -2.015 30.515 32.500 0.050 0.000 1.437 274 K HN 0.475 nan 8.250 nan 0.000 0.454 275 G N -0.141 108.755 108.800 0.160 0.000 3.605 275 G HA2 0.013 3.973 3.960 0.000 0.000 0.277 275 G HA3 0.013 3.973 3.960 0.000 0.000 0.277 275 G C 1.031 175.876 174.900 -0.090 0.000 1.093 275 G CA 0.140 45.299 45.100 0.097 0.000 0.821 275 G HN 0.471 nan 8.290 nan 0.000 0.532 276 E N 0.793 120.923 120.200 -0.116 0.000 2.204 276 E HA -0.151 4.199 4.350 0.000 0.000 0.195 276 E C 2.225 178.616 176.600 -0.348 0.000 0.990 276 E CA 0.592 56.799 56.400 -0.321 0.000 0.821 276 E CB 0.104 29.631 29.700 -0.289 0.000 0.750 276 E HN 0.190 nan 8.360 nan 0.000 0.477 277 R N 0.639 121.071 120.500 -0.113 0.000 2.073 277 R HA -0.061 4.279 4.340 0.000 0.000 0.229 277 R C 2.173 178.446 176.300 -0.045 0.000 1.120 277 R CA 1.036 57.133 56.100 -0.005 0.000 0.967 277 R CB -0.439 29.879 30.300 0.030 0.000 0.862 277 R HN 0.206 nan 8.270 nan 0.000 0.436 278 K N 0.434 120.768 120.400 -0.109 0.000 2.148 278 K HA 0.015 4.335 4.320 0.000 0.000 0.204 278 K C 2.221 178.712 176.600 -0.181 0.000 1.050 278 K CA 0.907 57.100 56.287 -0.157 0.000 0.942 278 K CB -0.088 32.262 32.500 -0.250 0.000 0.724 278 K HN 0.141 nan 8.250 nan 0.000 0.446 279 I N 0.257 120.698 120.570 -0.214 0.000 2.193 279 I HA -0.230 3.940 4.170 0.000 0.000 0.240 279 I C 2.089 178.171 176.117 -0.058 0.000 1.084 279 I CA 1.452 62.633 61.300 -0.198 0.000 1.365 279 I CB -0.330 37.490 38.000 -0.299 0.000 1.064 279 I HN 0.075 nan 8.210 nan 0.000 0.410 280 F N 0.673 120.567 119.950 -0.094 0.000 2.202 280 F HA -0.305 4.222 4.527 0.000 0.000 0.301 280 F C 2.780 178.409 175.800 -0.285 0.000 1.082 280 F CA 0.859 58.745 58.000 -0.191 0.000 1.313 280 F CB -0.176 38.731 39.000 -0.155 0.000 1.024 280 F HN 0.159 nan 8.300 nan 0.000 0.495 281 Q N 1.012 120.812 119.800 -0.000 0.000 2.084 281 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 281 Q C 2.084 178.028 176.000 -0.094 0.000 0.978 281 Q CA 1.900 57.663 55.803 -0.067 0.000 0.844 281 Q CB -0.387 28.312 28.738 -0.066 0.000 0.898 281 Q HN 0.307 nan 8.270 nan 0.000 0.426 282 A N -0.918 121.839 122.820 -0.104 0.000 1.968 282 A HA -0.164 4.156 4.320 0.000 0.000 0.217 282 A C 2.017 179.554 177.584 -0.077 0.000 1.169 282 A CA 1.459 53.400 52.037 -0.160 0.000 0.638 282 A CB -0.901 17.948 19.000 -0.253 0.000 0.812 282 A HN 0.709 nan 8.150 nan 0.000 0.446 283 H N -0.659 118.344 119.070 -0.112 0.000 2.395 283 H HA -0.041 4.515 4.556 0.000 0.000 0.299 283 H C 2.172 177.478 175.328 -0.036 0.000 1.070 283 H CA 1.431 57.464 56.048 -0.025 0.000 1.356 283 H CB 0.025 29.832 29.762 0.076 0.000 1.401 283 H HN 0.457 nan 8.280 nan 0.000 0.524 284 K N 0.307 120.610 120.400 -0.163 0.000 2.097 284 K HA -0.110 4.210 4.320 0.000 0.000 0.206 284 K C 1.577 178.148 176.600 -0.048 0.000 1.049 284 K CA 1.380 57.557 56.287 -0.182 0.000 0.933 284 K CB 0.144 32.508 32.500 -0.226 0.000 0.717 284 K HN 0.339 nan 8.250 nan 0.000 0.442 285 N N 0.311 118.987 118.700 -0.041 0.000 2.550 285 N HA -0.099 4.641 4.740 0.000 0.000 0.186 285 N C 1.285 176.812 175.510 0.027 0.000 1.110 285 N CA 0.587 53.625 53.050 -0.020 0.000 0.912 285 N CB -0.276 38.179 38.487 -0.052 0.000 0.968 285 N HN 0.261 nan 8.380 nan 0.000 0.448 286 C N -0.091 119.254 119.300 0.074 0.000 2.448 286 C HA 0.149 4.609 4.460 0.000 0.000 0.280 286 C C 1.906 176.972 174.990 0.126 0.000 1.398 286 C CA 0.608 59.716 59.018 0.150 0.000 1.774 286 C CB -1.271 26.621 27.740 0.253 0.000 1.888 286 C HN 0.635 nan 8.230 nan 0.000 0.519 287 G N 0.148 109.003 108.800 0.091 0.000 2.561 287 G HA2 -0.354 3.607 3.960 0.000 0.000 0.289 287 G HA3 -0.354 3.607 3.960 0.000 0.000 0.289 287 G C 0.201 175.153 174.900 0.087 0.000 1.169 287 G CA 0.644 45.786 45.100 0.070 0.000 0.980 287 G HN 0.449 nan 8.290 nan 0.000 0.550 288 Q N 0.188 120.033 119.800 0.075 0.000 2.201 288 Q HA 0.500 4.841 4.340 0.000 0.000 0.236 288 Q C 1.090 177.139 176.000 0.082 0.000 0.857 288 Q CA -0.276 55.573 55.803 0.076 0.000 1.025 288 Q CB 0.464 29.232 28.738 0.051 0.000 1.124 288 Q HN 0.558 nan 8.270 nan 0.000 0.473 289 M N 1.683 121.344 119.600 0.102 0.000 2.260 289 M HA 0.006 4.486 4.480 0.000 0.000 0.348 289 M C 0.112 176.463 176.300 0.085 0.000 1.342 289 M CA 0.173 55.531 55.300 0.097 0.000 1.040 289 M CB 0.513 33.194 32.600 0.136 0.000 1.810 289 M HN 0.271 nan 8.290 nan 0.000 0.453 290 S N 3.058 118.789 115.700 0.051 0.000 2.600 290 S HA 0.052 4.522 4.470 0.000 0.000 0.265 290 S C 0.829 175.437 174.600 0.013 0.000 1.325 290 S CA -0.214 58.005 58.200 0.032 0.000 1.002 290 S CB 1.196 64.404 63.200 0.015 0.000 0.921 290 S HN 0.908 nan 8.310 nan 0.000 0.554 291 E N 0.498 120.694 120.200 -0.006 0.000 2.058 291 E HA -0.182 4.168 4.350 0.000 0.000 0.194 291 E C 1.653 178.194 176.600 -0.099 0.000 0.997 291 E CA 1.455 57.823 56.400 -0.053 0.000 0.801 291 E CB -0.151 29.515 29.700 -0.058 0.000 0.746 291 E HN 0.726 nan 8.360 nan 0.000 0.450 292 I N 1.452 121.977 120.570 -0.073 0.000 2.118 292 I HA -0.283 3.887 4.170 0.000 0.000 0.241 292 I C 2.550 178.615 176.117 -0.086 0.000 1.070 292 I CA 1.628 62.879 61.300 -0.081 0.000 1.327 292 I CB -1.312 36.659 38.000 -0.048 0.000 1.034 292 I HN 0.355 nan 8.210 nan 0.000 0.405 293 E N 0.744 120.910 120.200 -0.057 0.000 2.085 293 E HA -0.229 4.122 4.350 0.000 0.000 0.194 293 E C 2.273 178.812 176.600 -0.102 0.000 0.994 293 E CA 1.545 57.912 56.400 -0.056 0.000 0.801 293 E CB 0.059 29.749 29.700 -0.017 0.000 0.743 293 E HN 0.466 nan 8.360 nan 0.000 0.453 294 A N 1.259 124.024 122.820 -0.092 0.000 1.902 294 A HA -0.209 4.111 4.320 0.000 0.000 0.217 294 A C 2.005 179.435 177.584 -0.257 0.000 1.181 294 A CA 1.637 53.590 52.037 -0.141 0.000 0.623 294 A CB -0.331 18.683 19.000 0.022 0.000 0.818 294 A HN 0.138 nan 8.150 nan 0.000 0.443 295 K N -0.410 119.833 120.400 -0.261 0.000 2.097 295 K HA -0.063 4.257 4.320 0.000 0.000 0.206 295 K C 1.884 178.404 176.600 -0.132 0.000 1.049 295 K CA 1.360 57.445 56.287 -0.336 0.000 0.933 295 K CB -0.373 31.873 32.500 -0.423 0.000 0.717 295 K HN 0.328 nan 8.250 nan 0.000 0.442 296 V N 1.506 121.345 119.914 -0.125 0.000 2.295 296 V HA -0.256 3.864 4.120 0.000 0.000 0.246 296 V C 2.224 178.257 176.094 -0.101 0.000 1.049 296 V CA 1.712 63.965 62.300 -0.078 0.000 1.024 296 V CB -0.508 31.272 31.823 -0.071 0.000 0.648 296 V HN 0.285 nan 8.190 nan 0.000 0.447 297 R N -1.375 118.989 120.500 -0.226 0.000 2.096 297 R HA -0.189 4.152 4.340 0.000 0.000 0.235 297 R C 2.293 178.380 176.300 -0.354 0.000 1.127 297 R CA 1.955 57.840 56.100 -0.357 0.000 0.968 297 R CB -0.522 29.387 30.300 -0.652 0.000 0.861 297 R HN 0.631 nan 8.270 nan 0.000 0.440 298 Y N 1.032 121.067 120.300 -0.441 0.000 2.114 298 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 298 Y C 2.249 178.230 175.900 0.136 0.000 1.143 298 Y CA 1.651 59.736 58.100 -0.025 0.000 1.135 298 Y CB -0.150 38.386 38.460 0.126 0.000 0.980 298 Y HN -0.225 nan 8.280 nan 0.000 0.499 299 V N 0.685 120.803 119.914 0.341 0.000 2.287 299 V HA -0.349 3.771 4.120 0.000 0.000 0.248 299 V C 2.193 178.332 176.094 0.074 0.000 1.053 299 V CA 2.364 64.797 62.300 0.222 0.000 1.027 299 V CB -0.658 31.249 31.823 0.140 0.000 0.646 299 V HN 0.350 nan 8.190 nan 0.000 0.447 300 K N -0.494 119.920 120.400 0.024 0.000 2.103 300 K HA -0.200 4.120 4.320 0.000 0.000 0.207 300 K C 2.111 178.712 176.600 0.003 0.000 1.048 300 K CA 1.494 57.768 56.287 -0.023 0.000 0.930 300 K CB -0.388 32.093 32.500 -0.031 0.000 0.716 300 K HN 0.278 nan 8.250 nan 0.000 0.444 301 L N 0.957 122.223 121.223 0.071 0.000 2.056 301 L HA -0.113 4.228 4.340 0.000 0.000 0.207 301 L C 2.186 179.201 176.870 0.241 0.000 1.078 301 L CA 1.762 56.677 54.840 0.125 0.000 0.749 301 L CB -0.622 41.517 42.059 0.134 0.000 0.901 301 L HN 0.107 nan 8.230 nan 0.000 0.433 302 A N -0.585 122.431 122.820 0.327 0.000 1.933 302 A HA -0.195 4.125 4.320 0.000 0.000 0.218 302 A C 2.403 180.024 177.584 0.062 0.000 1.175 302 A CA 1.688 53.939 52.037 0.356 0.000 0.628 302 A CB -0.514 18.632 19.000 0.244 0.000 0.814 302 A HN 0.506 nan 8.150 nan 0.000 0.444 303 R N 0.088 120.382 120.500 -0.343 0.000 2.193 303 R HA -0.045 4.295 4.340 0.000 0.000 0.213 303 R C 2.272 178.393 176.300 -0.300 0.000 1.055 303 R CA 1.217 56.819 56.100 -0.830 0.000 0.995 303 R CB -0.173 29.741 30.300 -0.643 0.000 0.893 303 R HN 0.700 nan 8.270 nan 0.000 0.459 304 S N 0.289 115.937 115.700 -0.086 0.000 2.496 304 S HA 0.066 4.536 4.470 0.000 0.000 0.224 304 S C 0.978 175.617 174.600 0.065 0.000 0.996 304 S CA 0.030 58.226 58.200 -0.006 0.000 0.927 304 S CB -0.141 63.063 63.200 0.006 0.000 0.774 304 S HN 0.077 nan 8.310 nan 0.000 0.524 305 L N 1.303 122.614 121.223 0.146 0.000 2.452 305 L HA 0.309 4.649 4.340 0.000 0.000 0.267 305 L C 1.703 178.710 176.870 0.229 0.000 1.188 305 L CA -0.555 54.416 54.840 0.219 0.000 0.821 305 L CB 0.378 42.654 42.059 0.362 0.000 1.102 305 L HN 0.066 nan 8.230 nan 0.000 0.470 306 K N 0.720 121.240 120.400 0.199 0.000 2.217 306 K HA -0.101 4.219 4.320 0.000 0.000 0.202 306 K C 1.649 178.397 176.600 0.247 0.000 1.051 306 K CA 1.587 57.981 56.287 0.179 0.000 0.952 306 K CB -0.113 32.470 32.500 0.138 0.000 0.736 306 K HN 0.817 nan 8.250 nan 0.000 0.453 307 T N -2.186 112.573 114.554 0.342 0.000 3.129 307 T HA 0.010 4.360 4.350 0.000 0.000 0.251 307 T C 0.458 175.350 174.700 0.320 0.000 1.117 307 T CA -0.420 61.957 62.100 0.462 0.000 1.034 307 T CB -0.538 68.589 68.868 0.430 0.000 0.968 307 T HN 0.134 nan 8.240 nan 0.000 0.526 308 Y N 2.407 122.736 120.300 0.048 0.000 2.442 308 Y HA 0.407 4.957 4.550 0.000 0.000 0.330 308 Y C 1.320 177.128 175.900 -0.154 0.000 1.129 308 Y CA 0.388 58.313 58.100 -0.291 0.000 1.365 308 Y CB 0.025 38.422 38.460 -0.105 0.000 1.233 308 Y HN 0.390 nan 8.280 nan 0.000 0.529 309 G N 3.777 112.061 108.800 -0.861 0.000 2.176 309 G HA2 -0.211 3.749 3.960 0.000 0.000 0.252 309 G HA3 -0.211 3.749 3.960 0.000 0.000 0.252 309 G C -0.918 173.834 174.900 -0.246 0.000 1.024 309 G CA 0.234 45.004 45.100 -0.550 0.000 0.755 309 G HN 0.725 nan 8.290 nan 0.000 0.507 310 V N 0.511 120.314 119.914 -0.185 0.000 2.495 310 V HA 0.592 4.712 4.120 0.000 0.000 0.298 310 V C 0.579 176.533 176.094 -0.233 0.000 1.031 310 V CA -0.407 61.759 62.300 -0.224 0.000 0.871 310 V CB 2.018 33.628 31.823 -0.356 0.000 0.988 310 V HN 0.324 nan 8.190 nan 0.000 0.432 311 S N 5.388 120.953 115.700 -0.226 0.000 2.416 311 S HA 0.498 4.968 4.470 0.000 0.000 0.302 311 S C -0.476 173.946 174.600 -0.297 0.000 1.120 311 S CA -0.135 57.947 58.200 -0.198 0.000 1.067 311 S CB -0.395 62.753 63.200 -0.086 0.000 1.057 311 S HN 0.438 nan 8.310 nan 0.000 0.518 312 F N 2.612 122.438 119.950 -0.207 0.000 2.385 312 F HA 0.565 5.092 4.527 0.000 0.000 0.336 312 F C -0.025 175.559 175.800 -0.360 0.000 1.100 312 F CA -0.715 57.212 58.000 -0.122 0.000 1.116 312 F CB 0.835 39.812 39.000 -0.038 0.000 1.166 312 F HN 0.378 nan 8.300 nan 0.000 0.511 313 F N 3.073 123.146 119.950 0.205 0.000 2.529 313 F HA 0.419 4.946 4.527 0.000 0.000 0.320 313 F C -0.629 175.253 175.800 0.137 0.000 1.118 313 F CA -1.057 57.008 58.000 0.109 0.000 0.915 313 F CB 1.575 40.589 39.000 0.022 0.000 1.161 313 F HN 0.114 nan 8.300 nan 0.000 0.445 314 L N 5.889 127.258 121.223 0.244 0.000 2.295 314 L HA 0.602 4.942 4.340 0.000 0.000 0.288 314 L C -0.297 176.671 176.870 0.165 0.000 1.079 314 L CA -0.244 54.699 54.840 0.172 0.000 0.830 314 L CB -0.116 42.000 42.059 0.095 0.000 1.200 314 L HN 0.473 nan 8.230 nan 0.000 0.438 315 V N 2.428 122.445 119.914 0.173 0.000 3.302 315 V HA 0.730 4.851 4.120 0.000 0.000 0.304 315 V C -0.496 175.664 176.094 0.110 0.000 1.209 315 V CA -1.028 61.352 62.300 0.134 0.000 1.032 315 V CB 1.769 33.678 31.823 0.144 0.000 1.219 315 V HN 0.661 nan 8.190 nan 0.000 0.469 316 K N 0.266 120.715 120.400 0.082 0.000 2.482 316 K HA 0.563 4.883 4.320 0.000 0.000 0.251 316 K C -1.303 175.330 176.600 0.055 0.000 0.936 316 K CA -0.439 55.891 56.287 0.070 0.000 0.791 316 K CB 2.567 35.098 32.500 0.052 0.000 1.213 316 K HN 0.778 nan 8.250 nan 0.000 0.428 317 E N 1.825 122.071 120.200 0.077 0.000 2.191 317 E HA 0.179 4.529 4.350 0.000 0.000 0.278 317 E C -0.886 175.752 176.600 0.064 0.000 0.972 317 E CA -0.908 55.536 56.400 0.073 0.000 0.804 317 E CB 1.574 31.362 29.700 0.146 0.000 1.110 317 E HN 0.125 nan 8.360 nan 0.000 0.394 318 K N 4.300 124.730 120.400 0.049 0.000 2.347 318 K HA 0.305 4.625 4.320 0.000 0.000 0.262 318 K C -1.040 175.597 176.600 0.061 0.000 1.052 318 K CA 0.105 56.420 56.287 0.047 0.000 0.946 318 K CB 0.278 32.797 32.500 0.031 0.000 1.220 318 K HN 0.479 nan 8.250 nan 0.000 0.450 319 M N 2.181 121.821 119.600 0.067 0.000 2.792 319 M HA 0.472 4.952 4.480 0.000 0.000 0.290 319 M C 0.262 176.596 176.300 0.056 0.000 1.155 319 M CA -1.240 54.103 55.300 0.072 0.000 0.781 319 M CB 1.004 33.657 32.600 0.088 0.000 1.741 319 M HN 0.385 nan 8.290 nan 0.000 0.473 320 K N 0.285 120.717 120.400 0.054 0.000 2.440 320 K HA 0.502 4.822 4.320 0.000 0.000 0.252 320 K C 0.746 177.370 176.600 0.039 0.000 1.044 320 K CA 0.489 56.801 56.287 0.042 0.000 0.962 320 K CB -0.328 32.195 32.500 0.039 0.000 1.269 320 K HN 0.884 nan 8.250 nan 0.000 0.505 321 G N -0.428 108.391 108.800 0.032 0.000 2.284 321 G HA2 -0.323 3.637 3.960 0.000 0.000 0.247 321 G HA3 -0.323 3.637 3.960 0.000 0.000 0.247 321 G C -0.099 174.817 174.900 0.026 0.000 1.012 321 G CA 1.016 46.133 45.100 0.029 0.000 0.618 321 G HN 1.040 nan 8.290 nan 0.000 0.521 322 K N -1.796 118.621 120.400 0.028 0.000 2.842 322 K HA 0.450 4.770 4.320 0.000 0.000 0.293 322 K C 0.185 176.801 176.600 0.026 0.000 1.068 322 K CA -0.076 56.226 56.287 0.025 0.000 0.827 322 K CB -0.377 32.138 32.500 0.025 0.000 1.524 322 K HN 0.312 nan 8.250 nan 0.000 0.368 323 N N -0.257 118.457 118.700 0.023 0.000 2.254 323 N HA 0.045 4.785 4.740 0.000 0.000 0.190 323 N C -0.288 175.236 175.510 0.024 0.000 1.107 323 N CA -0.268 52.795 53.050 0.023 0.000 0.869 323 N CB 0.489 38.987 38.487 0.018 0.000 0.983 323 N HN 0.488 nan 8.380 nan 0.000 0.487 324 K N 0.659 121.074 120.400 0.025 0.000 2.237 324 K HA 0.210 4.530 4.320 0.000 0.000 0.270 324 K C -0.873 175.746 176.600 0.032 0.000 1.015 324 K CA -0.581 55.721 56.287 0.026 0.000 0.949 324 K CB 0.493 33.007 32.500 0.024 0.000 0.976 324 K HN 0.012 nan 8.250 nan 0.000 0.472 325 L N 3.654 124.896 121.223 0.032 0.000 2.292 325 L HA 0.237 4.577 4.340 0.000 0.000 0.284 325 L C -0.603 176.294 176.870 0.045 0.000 1.065 325 L CA -0.533 54.330 54.840 0.039 0.000 0.806 325 L CB 1.546 43.627 42.059 0.035 0.000 1.175 325 L HN 0.281 nan 8.230 nan 0.000 0.431 326 V N 4.616 124.564 119.914 0.057 0.000 2.408 326 V HA 0.268 4.388 4.120 0.000 0.000 0.267 326 V C -2.051 174.088 176.094 0.075 0.000 1.047 326 V CA -1.639 60.699 62.300 0.064 0.000 0.937 326 V CB 0.823 32.691 31.823 0.074 0.000 0.999 326 V HN 0.614 nan 8.190 nan 0.000 0.472 327 P HA 0.300 nan 4.420 nan 0.000 0.267 327 P C -0.459 176.899 177.300 0.096 0.000 1.209 327 P CA -0.047 63.097 63.100 0.073 0.000 0.763 327 P CB 0.522 32.254 31.700 0.053 0.000 0.816 328 R N 3.124 123.700 120.500 0.127 0.000 2.771 328 R HA 0.566 4.906 4.340 0.000 0.000 0.274 328 R C -1.444 174.975 176.300 0.199 0.000 0.987 328 R CA -0.799 55.401 56.100 0.166 0.000 0.908 328 R CB 1.025 31.457 30.300 0.220 0.000 1.213 328 R HN 0.340 nan 8.270 nan 0.000 0.468 329 L N 3.925 125.278 121.223 0.218 0.000 2.264 329 L HA 0.484 4.824 4.340 0.000 0.000 0.289 329 L C -0.780 176.348 176.870 0.429 0.000 1.044 329 L CA -0.965 54.056 54.840 0.301 0.000 0.807 329 L CB 1.371 43.547 42.059 0.195 0.000 1.192 329 L HN 0.450 nan 8.230 nan 0.000 0.425 330 L N 3.879 125.381 121.223 0.464 0.000 2.294 330 L HA 0.683 5.024 4.340 0.000 0.000 0.283 330 L C 0.070 177.104 176.870 0.273 0.000 1.015 330 L CA 0.054 55.129 54.840 0.390 0.000 0.831 330 L CB 1.374 43.650 42.059 0.361 0.000 1.217 330 L HN 0.476 nan 8.230 nan 0.000 0.420 331 G N 5.954 114.742 108.800 -0.020 0.000 2.388 331 G HA2 0.652 4.612 3.960 0.000 0.000 0.330 331 G HA3 0.652 4.612 3.960 0.000 0.000 0.330 331 G C -1.089 173.687 174.900 -0.205 0.000 1.142 331 G CA -0.459 44.297 45.100 -0.573 0.000 0.908 331 G HN 0.420 nan 8.290 nan 0.000 0.473 332 I N 1.655 122.137 120.570 -0.147 0.000 2.465 332 I HA 0.492 4.662 4.170 0.000 0.000 0.291 332 I C 0.451 176.594 176.117 0.044 0.000 1.014 332 I CA -0.639 60.670 61.300 0.015 0.000 1.093 332 I CB 1.358 39.415 38.000 0.094 0.000 1.267 332 I HN 0.645 nan 8.210 nan 0.000 0.431 333 T N 1.539 116.106 114.554 0.021 0.000 2.907 333 T HA 0.415 4.765 4.350 0.000 0.000 0.290 333 T C 0.742 175.172 174.700 -0.449 0.000 1.066 333 T CA -0.834 61.184 62.100 -0.136 0.000 1.012 333 T CB 2.043 70.822 68.868 -0.149 0.000 1.184 333 T HN 0.704 nan 8.240 nan 0.000 0.522 334 K N 0.070 119.908 120.400 -0.937 0.000 2.574 334 K HA -0.013 4.307 4.320 0.000 0.000 0.193 334 K C 0.863 177.202 176.600 -0.435 0.000 1.035 334 K CA 1.407 56.972 56.287 -1.204 0.000 0.982 334 K CB -0.256 31.711 32.500 -0.888 0.000 0.795 334 K HN 0.866 nan 8.250 nan 0.000 0.491 335 E N -0.443 119.607 120.200 -0.250 0.000 2.712 335 E HA 0.099 4.449 4.350 0.000 0.000 0.221 335 E C -0.003 176.570 176.600 -0.044 0.000 0.943 335 E CA -0.384 55.950 56.400 -0.111 0.000 1.259 335 E CB 0.352 29.995 29.700 -0.095 0.000 1.167 335 E HN 0.394 nan 8.360 nan 0.000 0.569 336 C N -0.854 118.428 119.300 -0.030 0.000 3.275 336 C HA 0.771 5.231 4.460 0.000 0.000 0.340 336 C C -1.523 173.509 174.990 0.069 0.000 1.366 336 C CA -0.642 58.395 59.018 0.031 0.000 1.227 336 C CB 1.476 29.221 27.740 0.009 0.000 1.512 336 C HN 0.021 nan 8.230 nan 0.000 0.461 337 V N 3.021 123.029 119.914 0.156 0.000 2.483 337 V HA 0.690 4.810 4.120 0.000 0.000 0.297 337 V C 0.095 176.318 176.094 0.214 0.000 1.027 337 V CA -0.139 62.294 62.300 0.221 0.000 0.855 337 V CB 1.450 33.499 31.823 0.377 0.000 0.995 337 V HN 1.075 nan 8.190 nan 0.000 0.424 338 M N 3.828 123.491 119.600 0.106 0.000 2.662 338 M HA 0.751 5.231 4.480 0.000 0.000 0.310 338 M C -0.740 175.607 176.300 0.079 0.000 1.204 338 M CA -0.809 54.501 55.300 0.017 0.000 0.891 338 M CB 2.445 35.047 32.600 0.005 0.000 1.732 338 M HN 0.305 nan 8.290 nan 0.000 0.467 339 R N 1.682 122.167 120.500 -0.025 0.000 2.310 339 R HA 0.685 5.026 4.340 0.000 0.000 0.324 339 R C -1.505 174.859 176.300 0.107 0.000 0.955 339 R CA -0.642 55.500 56.100 0.070 0.000 0.830 339 R CB 2.033 32.301 30.300 -0.054 0.000 1.154 339 R HN 0.635 nan 8.270 nan 0.000 0.458 340 V N 2.492 122.535 119.914 0.215 0.000 2.513 340 V HA 0.095 4.215 4.120 0.000 0.000 0.299 340 V C 0.194 176.368 176.094 0.132 0.000 1.035 340 V CA -0.870 61.543 62.300 0.188 0.000 0.889 340 V CB 2.031 34.028 31.823 0.290 0.000 0.988 340 V HN 0.637 nan 8.190 nan 0.000 0.440 341 D N 3.324 123.776 120.400 0.087 0.000 2.434 341 D HA -0.038 4.602 4.640 0.000 0.000 0.252 341 D C 1.139 177.473 176.300 0.056 0.000 1.185 341 D CA 0.185 54.228 54.000 0.071 0.000 0.886 341 D CB 1.167 42.000 40.800 0.055 0.000 1.148 341 D HN 0.672 nan 8.370 nan 0.000 0.483 342 E N 4.034 124.270 120.200 0.060 0.000 2.219 342 E HA -0.222 4.128 4.350 0.000 0.000 0.198 342 E C 1.198 177.817 176.600 0.031 0.000 0.998 342 E CA 1.236 57.659 56.400 0.038 0.000 0.818 342 E CB 0.288 30.017 29.700 0.048 0.000 0.741 342 E HN 0.561 nan 8.360 nan 0.000 0.477 343 K N -0.822 119.607 120.400 0.049 0.000 2.214 343 K HA -0.014 4.306 4.320 0.000 0.000 0.210 343 K C 2.141 178.797 176.600 0.093 0.000 1.036 343 K CA 1.130 57.459 56.287 0.071 0.000 0.958 343 K CB -0.091 32.441 32.500 0.053 0.000 0.973 343 K HN 0.097 nan 8.250 nan 0.000 0.466 344 T N -0.288 114.305 114.554 0.066 0.000 3.035 344 T HA 0.019 4.369 4.350 0.000 0.000 0.268 344 T C 0.458 175.197 174.700 0.064 0.000 1.109 344 T CA 0.562 62.700 62.100 0.062 0.000 1.119 344 T CB -0.019 68.875 68.868 0.043 0.000 0.900 344 T HN 0.192 nan 8.240 nan 0.000 0.503 345 K N 0.096 120.529 120.400 0.055 0.000 3.341 345 K HA -0.111 4.209 4.320 0.000 0.000 0.305 345 K C -0.445 176.189 176.600 0.055 0.000 1.270 345 K CA 0.750 57.059 56.287 0.037 0.000 0.897 345 K CB -1.756 30.768 32.500 0.040 0.000 1.264 345 K HN 0.554 nan 8.250 nan 0.000 0.468 346 E N 0.451 120.684 120.200 0.054 0.000 2.343 346 E HA 0.225 4.575 4.350 0.000 0.000 0.269 346 E C 0.094 176.728 176.600 0.056 0.000 1.047 346 E CA -0.529 55.901 56.400 0.051 0.000 0.874 346 E CB 1.207 30.927 29.700 0.035 0.000 1.033 346 E HN -0.089 nan 8.360 nan 0.000 0.409 347 V N 5.348 125.291 119.914 0.048 0.000 2.387 347 V HA 0.024 4.144 4.120 0.000 0.000 0.260 347 V C 1.643 177.727 176.094 -0.017 0.000 1.054 347 V CA 0.212 62.530 62.300 0.031 0.000 0.967 347 V CB -0.194 31.643 31.823 0.023 0.000 1.036 347 V HN 0.614 nan 8.190 nan 0.000 0.481 348 I N 2.827 123.382 120.570 -0.026 0.000 2.233 348 I HA -0.033 4.137 4.170 0.000 0.000 0.243 348 I C 1.152 177.183 176.117 -0.145 0.000 1.093 348 I CA 1.172 62.439 61.300 -0.056 0.000 1.380 348 I CB 0.135 38.120 38.000 -0.024 0.000 1.067 348 I HN 0.640 nan 8.210 nan 0.000 0.413 349 Q N 0.564 120.211 119.800 -0.254 0.000 2.377 349 Q HA 0.363 4.703 4.340 0.000 0.000 0.279 349 Q C -1.298 174.329 176.000 -0.623 0.000 1.049 349 Q CA -0.606 54.907 55.803 -0.483 0.000 0.825 349 Q CB 2.589 30.925 28.738 -0.669 0.000 1.401 349 Q HN 0.152 nan 8.270 nan 0.000 0.404 350 E N 2.997 122.796 120.200 -0.667 0.000 2.292 350 E HA 0.408 4.758 4.350 0.000 0.000 0.272 350 E C -1.610 174.662 176.600 -0.546 0.000 0.881 350 E CA -0.595 55.506 56.400 -0.498 0.000 0.754 350 E CB 1.311 30.881 29.700 -0.217 0.000 1.201 350 E HN 0.484 nan 8.360 nan 0.000 0.425 351 W N 1.770 122.994 121.300 -0.127 0.000 2.761 351 W HA 0.366 5.026 4.660 0.000 0.000 0.340 351 W C -0.047 176.390 176.519 -0.136 0.000 1.072 351 W CA -0.919 56.293 57.345 -0.222 0.000 1.215 351 W CB 2.024 31.306 29.460 -0.297 0.000 1.420 351 W HN 0.423 nan 8.180 nan 0.000 0.519 352 S N 1.922 117.650 115.700 0.047 0.000 2.499 352 S HA 0.236 4.706 4.470 0.000 0.000 0.279 352 S C 1.300 175.935 174.600 0.058 0.000 1.219 352 S CA -0.549 57.665 58.200 0.024 0.000 1.062 352 S CB 0.572 63.759 63.200 -0.022 0.000 0.978 352 S HN 0.457 nan 8.310 nan 0.000 0.489 353 L N 3.840 125.100 121.223 0.061 0.000 2.137 353 L HA -0.151 4.189 4.340 0.000 0.000 0.213 353 L C 2.706 179.616 176.870 0.067 0.000 1.085 353 L CA 1.816 56.696 54.840 0.067 0.000 0.760 353 L CB -1.237 40.847 42.059 0.041 0.000 0.893 353 L HN 0.861 nan 8.230 nan 0.000 0.434 354 T N -4.494 110.088 114.554 0.046 0.000 3.113 354 T HA -0.062 4.288 4.350 0.000 0.000 0.263 354 T C 1.428 176.159 174.700 0.051 0.000 1.143 354 T CA 0.709 62.838 62.100 0.049 0.000 1.090 354 T CB -0.278 68.611 68.868 0.035 0.000 0.922 354 T HN 0.286 nan 8.240 nan 0.000 0.521 355 N N 0.724 119.443 118.700 0.032 0.000 2.336 355 N HA 0.260 5.000 4.740 0.000 0.000 0.189 355 N C 0.109 175.716 175.510 0.162 0.000 1.113 355 N CA 0.044 53.102 53.050 0.014 0.000 0.858 355 N CB 0.271 38.581 38.487 -0.295 0.000 0.970 355 N HN 0.513 nan 8.380 nan 0.000 0.471 356 I N 1.295 121.963 120.570 0.164 0.000 2.416 356 I HA 0.026 4.196 4.170 0.000 0.000 0.288 356 I C 1.582 177.769 176.117 0.116 0.000 1.051 356 I CA -0.060 61.311 61.300 0.118 0.000 1.375 356 I CB 1.437 39.499 38.000 0.104 0.000 1.407 356 I HN -0.089 nan 8.210 nan 0.000 0.516 357 K N 7.252 127.684 120.400 0.053 0.000 2.078 357 K HA 0.127 4.447 4.320 0.000 0.000 0.203 357 K C 0.405 177.006 176.600 0.001 0.000 1.043 357 K CA 0.649 56.961 56.287 0.040 0.000 0.960 357 K CB 0.464 32.980 32.500 0.026 0.000 0.761 357 K HN 0.734 nan 8.250 nan 0.000 0.448 358 R N -1.394 119.076 120.500 -0.050 0.000 2.752 358 R HA 0.373 4.713 4.340 0.000 0.000 0.271 358 R C -1.973 174.258 176.300 -0.115 0.000 1.026 358 R CA -1.130 54.847 56.100 -0.204 0.000 0.901 358 R CB 0.605 30.722 30.300 -0.306 0.000 1.243 358 R HN 0.164 nan 8.270 nan 0.000 0.463 359 W N -0.315 120.815 121.300 -0.283 0.000 3.256 359 W HA 0.826 5.486 4.660 0.000 0.000 0.324 359 W C -1.815 174.471 176.519 -0.389 0.000 1.196 359 W CA -1.095 55.991 57.345 -0.430 0.000 1.206 359 W CB 1.518 30.784 29.460 -0.325 0.000 1.385 359 W HN 0.823 nan 8.180 nan 0.000 0.522 360 A N 2.467 125.056 122.820 -0.386 0.000 2.318 360 A HA 0.925 5.245 4.320 0.000 0.000 0.324 360 A C -0.883 176.586 177.584 -0.190 0.000 1.170 360 A CA -0.658 51.204 52.037 -0.293 0.000 0.810 360 A CB 0.914 19.718 19.000 -0.326 0.000 1.198 360 A HN 1.489 nan 8.150 nan 0.000 0.484 361 A N 2.279 125.105 122.820 0.009 0.000 2.311 361 A HA 0.722 5.042 4.320 0.000 0.000 0.306 361 A C 0.152 177.769 177.584 0.056 0.000 1.189 361 A CA 0.052 52.179 52.037 0.150 0.000 0.791 361 A CB 0.543 19.716 19.000 0.289 0.000 1.172 361 A HN 1.817 nan 8.150 nan 0.000 0.481 362 S N 2.486 118.210 115.700 0.041 0.000 2.607 362 S HA 0.741 5.211 4.470 0.000 0.000 0.303 362 S C -2.204 172.411 174.600 0.025 0.000 1.086 362 S CA -1.397 56.810 58.200 0.011 0.000 0.995 362 S CB 1.767 64.958 63.200 -0.015 0.000 1.084 362 S HN 0.423 nan 8.310 nan 0.000 0.507 363 P HA 0.109 nan 4.420 nan 0.000 0.251 363 P C 0.151 177.459 177.300 0.014 0.000 1.251 363 P CA 0.674 63.782 63.100 0.013 0.000 0.763 363 P CB -0.017 31.687 31.700 0.007 0.000 1.067 364 K N -0.667 119.742 120.400 0.014 0.000 2.562 364 K HA 0.119 4.439 4.320 0.000 0.000 0.218 364 K C 0.026 176.637 176.600 0.017 0.000 1.374 364 K CA 0.075 56.370 56.287 0.013 0.000 0.996 364 K CB 1.009 33.512 32.500 0.005 0.000 1.127 364 K HN 0.142 nan 8.250 nan 0.000 0.603 365 S N -1.151 114.564 115.700 0.025 0.000 2.643 365 S HA 0.570 5.040 4.470 0.000 0.000 0.270 365 S C -1.609 173.048 174.600 0.095 0.000 1.166 365 S CA -0.895 57.325 58.200 0.034 0.000 0.815 365 S CB 1.415 64.608 63.200 -0.012 0.000 1.139 365 S HN 0.066 nan 8.310 nan 0.000 0.472 366 F N 0.656 120.550 119.950 -0.094 0.000 2.569 366 F HA 0.737 5.264 4.527 0.000 0.000 0.312 366 F C -1.049 174.677 175.800 -0.122 0.000 1.109 366 F CA 0.059 58.001 58.000 -0.097 0.000 0.919 366 F CB 2.272 41.206 39.000 -0.110 0.000 1.211 366 F HN 0.806 nan 8.300 nan 0.000 0.446 367 T N 6.520 120.525 114.554 -0.915 0.000 2.886 367 T HA 0.616 4.966 4.350 0.000 0.000 0.292 367 T C -1.059 173.131 174.700 -0.850 0.000 1.012 367 T CA -0.582 61.100 62.100 -0.697 0.000 0.982 367 T CB 1.661 70.212 68.868 -0.529 0.000 1.018 367 T HN 0.490 nan 8.240 nan 0.000 0.451 368 L N 2.608 123.501 121.223 -0.549 0.000 2.341 368 L HA 0.570 4.910 4.340 0.000 0.000 0.278 368 L C -0.743 175.723 176.870 -0.673 0.000 1.005 368 L CA -0.876 53.597 54.840 -0.612 0.000 0.818 368 L CB 1.757 43.447 42.059 -0.615 0.000 1.259 368 L HN 0.596 nan 8.230 nan 0.000 0.418 369 D N 1.891 121.929 120.400 -0.604 0.000 2.440 369 D HA 0.290 4.930 4.640 0.000 0.000 0.239 369 D C 0.016 176.090 176.300 -0.376 0.000 1.084 369 D CA -0.336 53.508 54.000 -0.261 0.000 0.843 369 D CB 0.918 41.668 40.800 -0.083 0.000 1.097 369 D HN 0.219 nan 8.370 nan 0.000 0.531 370 F N 2.377 122.351 119.950 0.040 0.000 2.776 370 F HA 0.277 4.804 4.527 0.000 0.000 0.300 370 F C 2.228 178.074 175.800 0.076 0.000 1.116 370 F CA 0.278 58.280 58.000 0.003 0.000 1.375 370 F CB -0.119 38.853 39.000 -0.046 0.000 1.109 370 F HN 0.618 nan 8.300 nan 0.000 0.585 371 G N 0.990 109.910 108.800 0.200 0.000 3.434 371 G HA2 -0.442 3.518 3.960 0.000 0.000 0.343 371 G HA3 -0.442 3.518 3.960 0.000 0.000 0.343 371 G C 0.475 175.471 174.900 0.159 0.000 1.240 371 G CA 0.986 46.174 45.100 0.148 0.000 0.996 371 G HN 0.322 nan 8.290 nan 0.000 0.650 372 D N 0.070 120.572 120.400 0.171 0.000 2.690 372 D HA 0.496 5.136 4.640 0.000 0.000 0.236 372 D C 0.667 177.109 176.300 0.236 0.000 1.218 372 D CA 0.095 54.191 54.000 0.159 0.000 0.829 372 D CB 0.148 41.021 40.800 0.122 0.000 1.009 372 D HN 0.396 nan 8.370 nan 0.000 0.482 373 Y N 0.900 121.265 120.300 0.110 0.000 2.740 373 Y HA 0.202 4.752 4.550 0.000 0.000 0.257 373 Y C 0.123 176.070 175.900 0.077 0.000 1.064 373 Y CA 0.164 58.321 58.100 0.095 0.000 1.351 373 Y CB 0.472 38.998 38.460 0.110 0.000 1.439 373 Y HN -0.055 nan 8.280 nan 0.000 0.488 374 Q N 0.448 120.369 119.800 0.201 0.000 2.458 374 Q HA 0.430 4.770 4.340 0.000 0.000 0.282 374 Q C -1.730 174.335 176.000 0.108 0.000 1.106 374 Q CA -1.085 54.773 55.803 0.092 0.000 0.814 374 Q CB 2.275 31.111 28.738 0.163 0.000 1.425 374 Q HN 0.074 nan 8.270 nan 0.000 0.437 375 D N 0.301 120.733 120.400 0.054 0.000 2.304 375 D HA 0.520 5.160 4.640 0.000 0.000 0.247 375 D C 0.258 176.560 176.300 0.004 0.000 1.089 375 D CA 1.460 55.467 54.000 0.010 0.000 0.910 375 D CB 1.045 41.842 40.800 -0.005 0.000 1.199 375 D HN 0.926 nan 8.370 nan 0.000 0.426 376 G N -0.262 108.465 108.800 -0.121 0.000 2.880 376 G HA2 -0.202 3.758 3.960 0.000 0.000 0.617 376 G HA3 -0.202 3.758 3.960 0.000 0.000 0.617 376 G C -0.825 173.990 174.900 -0.141 0.000 1.493 376 G CA -0.609 44.367 45.100 -0.207 0.000 0.916 376 G HN 0.300 nan 8.290 nan 0.000 0.553 377 Y N -1.259 119.100 120.300 0.098 0.000 2.684 377 Y HA 0.717 5.267 4.550 0.000 0.000 0.373 377 Y C 0.458 176.483 175.900 0.209 0.000 1.291 377 Y CA -0.453 57.692 58.100 0.075 0.000 1.472 377 Y CB 0.496 38.928 38.460 -0.047 0.000 1.618 377 Y HN 0.812 nan 8.280 nan 0.000 0.674 378 Y N 0.149 120.564 120.300 0.193 0.000 2.344 378 Y HA 0.543 5.093 4.550 0.000 0.000 0.328 378 Y C -1.340 174.603 175.900 0.072 0.000 1.067 378 Y CA -0.954 57.243 58.100 0.162 0.000 1.247 378 Y CB 0.941 39.498 38.460 0.160 0.000 1.113 378 Y HN 0.416 nan 8.280 nan 0.000 0.465 379 S N 4.957 120.510 115.700 -0.246 0.000 2.472 379 S HA 0.833 5.303 4.470 0.000 0.000 0.303 379 S C -0.788 173.616 174.600 -0.325 0.000 1.099 379 S CA -0.588 57.453 58.200 -0.265 0.000 1.077 379 S CB 1.482 64.612 63.200 -0.116 0.000 1.031 379 S HN 0.714 nan 8.310 nan 0.000 0.487 380 V N 1.127 120.899 119.914 -0.237 0.000 3.040 380 V HA 0.623 4.743 4.120 0.000 0.000 0.312 380 V C -0.827 175.248 176.094 -0.031 0.000 1.115 380 V CA -1.093 61.124 62.300 -0.139 0.000 0.998 380 V CB 1.807 33.555 31.823 -0.126 0.000 1.042 380 V HN 0.841 nan 8.190 nan 0.000 0.433 381 Q N 1.251 121.050 119.800 -0.002 0.000 2.296 381 Q HA 0.628 4.968 4.340 0.000 0.000 0.257 381 Q C -0.623 175.399 176.000 0.036 0.000 0.942 381 Q CA 0.060 55.873 55.803 0.017 0.000 0.939 381 Q CB 1.228 29.977 28.738 0.018 0.000 1.198 381 Q HN 1.109 nan 8.270 nan 0.000 0.429 382 T N 0.987 115.563 114.554 0.037 0.000 2.885 382 T HA 0.228 4.578 4.350 0.000 0.000 0.322 382 T C 0.237 174.956 174.700 0.032 0.000 1.387 382 T CA -0.072 62.053 62.100 0.042 0.000 1.041 382 T CB 1.440 70.329 68.868 0.035 0.000 1.287 382 T HN 0.639 nan 8.240 nan 0.000 0.491 383 T N 0.045 114.620 114.554 0.035 0.000 3.122 383 T HA 0.350 4.700 4.350 0.000 0.000 0.250 383 T C 0.566 175.280 174.700 0.024 0.000 1.067 383 T CA 0.100 62.217 62.100 0.028 0.000 0.966 383 T CB -0.105 68.781 68.868 0.030 0.000 1.002 383 T HN 0.684 nan 8.240 nan 0.000 0.542 384 E N 0.441 120.649 120.200 0.013 0.000 2.624 384 E HA 0.313 4.663 4.350 0.000 0.000 0.210 384 E C 1.907 178.419 176.600 -0.147 0.000 0.997 384 E CA -0.298 56.090 56.400 -0.020 0.000 0.999 384 E CB 0.234 29.982 29.700 0.081 0.000 1.040 384 E HN 0.521 nan 8.360 nan 0.000 0.469 385 G N 2.359 111.116 108.800 -0.072 0.000 2.507 385 G HA2 -0.365 3.595 3.960 0.000 0.000 0.221 385 G HA3 -0.365 3.595 3.960 0.000 0.000 0.221 385 G C 1.460 176.323 174.900 -0.062 0.000 1.119 385 G CA 1.366 46.450 45.100 -0.027 0.000 0.751 385 G HN 0.451 nan 8.290 nan 0.000 0.574 386 E N -0.508 119.662 120.200 -0.049 0.000 2.122 386 E HA 0.006 4.356 4.350 0.000 0.000 0.190 386 E C 2.327 178.857 176.600 -0.117 0.000 0.977 386 E CA 0.678 57.057 56.400 -0.034 0.000 0.820 386 E CB -0.294 29.406 29.700 0.001 0.000 0.770 386 E HN 0.319 nan 8.360 nan 0.000 0.462 387 Q N 1.429 121.145 119.800 -0.139 0.000 2.030 387 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 387 Q C 2.242 178.048 176.000 -0.323 0.000 0.986 387 Q CA 1.942 57.672 55.803 -0.121 0.000 0.843 387 Q CB -0.335 28.430 28.738 0.045 0.000 0.904 387 Q HN 0.392 nan 8.270 nan 0.000 0.420 388 I N 0.116 120.258 120.570 -0.714 0.000 2.163 388 I HA -0.342 3.828 4.170 0.000 0.000 0.243 388 I C 2.239 177.879 176.117 -0.795 0.000 1.085 388 I CA 1.188 61.839 61.300 -1.081 0.000 1.347 388 I CB -0.632 36.443 38.000 -1.542 0.000 1.044 388 I HN 0.201 nan 8.210 nan 0.000 0.408 389 A N 0.156 122.609 122.820 -0.612 0.000 1.883 389 A HA -0.309 4.011 4.320 0.000 0.000 0.217 389 A C 2.349 179.804 177.584 -0.214 0.000 1.186 389 A CA 2.071 53.966 52.037 -0.237 0.000 0.624 389 A CB -0.817 18.348 19.000 0.274 0.000 0.822 389 A HN 0.555 nan 8.150 nan 0.000 0.444 390 Q N -1.171 118.538 119.800 -0.151 0.000 2.224 390 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 390 Q C 1.868 177.735 176.000 -0.221 0.000 0.970 390 Q CA 1.273 57.007 55.803 -0.115 0.000 0.865 390 Q CB -0.153 28.540 28.738 -0.076 0.000 0.922 390 Q HN 0.536 nan 8.270 nan 0.000 0.445 391 L N 0.323 121.361 121.223 -0.309 0.000 2.072 391 L HA -0.078 4.262 4.340 0.000 0.000 0.205 391 L C 1.937 178.497 176.870 -0.518 0.000 1.079 391 L CA 1.466 56.056 54.840 -0.416 0.000 0.752 391 L CB -0.221 41.651 42.059 -0.311 0.000 0.906 391 L HN 0.273 nan 8.230 nan 0.000 0.436 392 I N -0.796 119.504 120.570 -0.451 0.000 2.252 392 I HA -0.238 3.933 4.170 0.000 0.000 0.245 392 I C 2.540 178.404 176.117 -0.422 0.000 1.102 392 I CA 0.981 62.016 61.300 -0.442 0.000 1.385 392 I CB -0.611 36.992 38.000 -0.661 0.000 1.064 392 I HN 0.305 nan 8.210 nan 0.000 0.414 393 A N 1.159 123.743 122.820 -0.394 0.000 1.883 393 A HA -0.145 4.175 4.320 0.000 0.000 0.217 393 A C 2.432 179.990 177.584 -0.043 0.000 1.186 393 A CA 2.008 53.992 52.037 -0.089 0.000 0.624 393 A CB -1.453 17.632 19.000 0.142 0.000 0.822 393 A HN 0.450 nan 8.150 nan 0.000 0.444 394 G N -1.454 107.269 108.800 -0.129 0.000 2.480 394 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 394 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 394 G C 1.541 176.443 174.900 0.004 0.000 1.200 394 G CA 1.170 46.209 45.100 -0.101 0.000 0.782 394 G HN 0.634 nan 8.290 nan 0.000 0.554 395 Y N 0.385 120.650 120.300 -0.059 0.000 2.151 395 Y HA -0.123 4.427 4.550 0.000 0.000 0.284 395 Y C 2.874 178.754 175.900 -0.033 0.000 1.166 395 Y CA 0.446 58.516 58.100 -0.050 0.000 1.163 395 Y CB -0.134 38.283 38.460 -0.071 0.000 0.974 395 Y HN 0.126 nan 8.280 nan 0.000 0.511 396 I N -0.047 120.595 120.570 0.120 0.000 2.286 396 I HA -0.303 3.867 4.170 0.000 0.000 0.248 396 I C 1.647 177.820 176.117 0.094 0.000 1.115 396 I CA 1.189 62.542 61.300 0.090 0.000 1.392 396 I CB -0.381 37.669 38.000 0.082 0.000 1.065 396 I HN 0.258 nan 8.210 nan 0.000 0.418 397 D N 0.852 121.305 120.400 0.090 0.000 2.218 397 D HA -0.112 4.528 4.640 0.000 0.000 0.204 397 D C 2.171 178.510 176.300 0.065 0.000 0.976 397 D CA 1.236 55.282 54.000 0.077 0.000 0.853 397 D CB -0.002 40.837 40.800 0.065 0.000 0.939 397 D HN 0.379 nan 8.370 nan 0.000 0.481 398 I N 0.344 120.959 120.570 0.074 0.000 2.500 398 I HA -0.120 4.050 4.170 0.000 0.000 0.252 398 I C 2.265 178.411 176.117 0.047 0.000 1.142 398 I CA 0.306 61.644 61.300 0.062 0.000 1.451 398 I CB 0.067 38.114 38.000 0.080 0.000 1.093 398 I HN -0.064 nan 8.210 nan 0.000 0.430 399 I N 0.184 120.783 120.570 0.050 0.000 2.179 399 I HA -0.209 3.961 4.170 0.000 0.000 0.242 399 I C 1.597 177.734 176.117 0.034 0.000 1.088 399 I CA 0.698 62.019 61.300 0.035 0.000 1.357 399 I CB -0.175 37.847 38.000 0.037 0.000 1.051 399 I HN 0.148 nan 8.210 nan 0.000 0.409 400 L N 0.000 121.248 121.223 0.041 0.000 2.949 400 L HA 0.000 4.340 4.340 0.000 0.000 0.249 400 L CA 0.000 54.862 54.840 0.037 0.000 0.813 400 L CB 0.000 42.084 42.059 0.043 0.000 0.961 400 L HN 0.000 nan 8.230 nan 0.000 0.502