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 1mk9_1_D DATA FIRST_RESID 209 DATA SEQUENCE PVQLNLLYVQ ARDDILNGSH PVSFDKACEF AGYQCQIQFG PHNEQKHKPG DATA SEQUENCE FLELKDFLPK EYIKQKGERK IFMAHKNCGN 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 0.000 177.302 177.300 0.003 0.000 1.155 209 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 209 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 210 V N 1.238 121.155 119.914 0.004 0.000 2.469 210 V HA -0.186 3.958 4.120 0.041 0.000 0.251 210 V C 2.683 178.784 176.094 0.012 0.000 1.064 210 V CA 2.216 64.520 62.300 0.008 0.000 1.066 210 V CB -0.331 31.494 31.823 0.005 0.000 0.667 210 V HN 0.284 nan 8.190 nan 0.000 0.461 211 Q N -1.018 118.789 119.800 0.011 0.000 2.096 211 Q HA -0.056 4.309 4.340 0.041 0.000 0.197 211 Q C 2.169 178.184 176.000 0.025 0.000 0.964 211 Q CA 1.163 56.975 55.803 0.015 0.000 0.838 211 Q CB -0.511 28.235 28.738 0.012 0.000 0.906 211 Q HN 0.556 nan 8.270 nan 0.000 0.444 212 L N 1.481 122.717 121.223 0.022 0.000 2.083 212 L HA -0.166 4.199 4.340 0.041 0.000 0.209 212 L C 1.735 178.642 176.870 0.062 0.000 1.083 212 L CA 2.043 56.902 54.840 0.030 0.000 0.752 212 L CB -0.825 41.237 42.059 0.005 0.000 0.899 212 L HN 0.178 nan 8.230 nan 0.000 0.433 213 N N -1.153 117.581 118.700 0.057 0.000 2.331 213 N HA -0.167 4.597 4.740 0.041 0.000 0.180 213 N C 1.782 177.341 175.510 0.083 0.000 1.019 213 N CA 0.809 53.920 53.050 0.102 0.000 0.881 213 N CB -0.211 38.316 38.487 0.068 0.000 0.972 213 N HN 0.352 nan 8.380 nan 0.000 0.435 214 L N 0.653 121.902 121.223 0.043 0.000 2.027 214 L HA -0.074 4.291 4.340 0.041 0.000 0.206 214 L C 1.833 178.714 176.870 0.018 0.000 1.074 214 L CA 1.356 56.205 54.840 0.016 0.000 0.745 214 L CB -0.958 41.108 42.059 0.012 0.000 0.898 214 L HN 0.332 nan 8.230 nan 0.000 0.433 215 L N -1.633 119.622 121.223 0.053 0.000 2.046 215 L HA -0.280 4.085 4.340 0.041 0.000 0.208 215 L C 2.643 179.570 176.870 0.094 0.000 1.077 215 L CA 1.467 56.352 54.840 0.076 0.000 0.747 215 L CB -1.260 40.855 42.059 0.094 0.000 0.896 215 L HN 0.250 nan 8.230 nan 0.000 0.432 216 Y N 1.147 121.440 120.300 -0.012 0.000 2.114 216 Y HA -0.209 4.366 4.550 0.041 0.000 0.284 216 Y C 2.455 178.284 175.900 -0.119 0.000 1.143 216 Y CA 1.501 59.563 58.100 -0.062 0.000 1.135 216 Y CB -0.701 37.687 38.460 -0.120 0.000 0.980 216 Y HN -0.184 nan 8.280 nan 0.000 0.499 217 V N 1.010 120.673 119.914 -0.419 0.000 2.332 217 V HA -0.321 3.823 4.120 0.041 0.000 0.248 217 V C 2.571 178.467 176.094 -0.331 0.000 1.055 217 V CA 2.239 64.236 62.300 -0.504 0.000 1.038 217 V CB -0.719 30.961 31.823 -0.237 0.000 0.651 217 V HN 0.437 nan 8.190 nan 0.000 0.450 218 Q N -0.280 119.420 119.800 -0.167 0.000 2.030 218 Q HA -0.201 4.164 4.340 0.041 0.000 0.204 218 Q C 2.453 178.408 176.000 -0.075 0.000 0.986 218 Q CA 2.275 58.021 55.803 -0.094 0.000 0.843 218 Q CB -0.733 27.989 28.738 -0.027 0.000 0.904 218 Q HN 0.639 nan 8.270 nan 0.000 0.420 219 A N 1.198 124.010 122.820 -0.012 0.000 1.883 219 A HA -0.238 4.107 4.320 0.041 0.000 0.217 219 A C 2.185 179.766 177.584 -0.005 0.000 1.186 219 A CA 1.820 53.910 52.037 0.089 0.000 0.624 219 A CB -0.647 18.503 19.000 0.249 0.000 0.822 219 A HN 0.373 nan 8.150 nan 0.000 0.444 220 R N -0.192 120.195 120.500 -0.188 0.000 2.113 220 R HA -0.218 4.147 4.340 0.041 0.000 0.231 220 R C 1.653 177.824 176.300 -0.216 0.000 1.129 220 R CA 2.239 58.155 56.100 -0.307 0.000 0.915 220 R CB -0.697 29.127 30.300 -0.793 0.000 0.837 220 R HN 0.426 nan 8.270 nan 0.000 0.430 221 D N 0.702 120.956 120.400 -0.243 0.000 2.149 221 D HA -0.175 4.489 4.640 0.041 0.000 0.194 221 D C 1.498 177.736 176.300 -0.102 0.000 1.001 221 D CA 1.489 55.389 54.000 -0.166 0.000 0.849 221 D CB -0.610 40.094 40.800 -0.160 0.000 0.939 221 D HN 0.357 nan 8.370 nan 0.000 0.449 222 D N -0.437 119.917 120.400 -0.077 0.000 2.384 222 D HA -0.035 4.630 4.640 0.041 0.000 0.222 222 D C 1.927 178.228 176.300 0.002 0.000 0.976 222 D CA 0.264 54.245 54.000 -0.032 0.000 0.915 222 D CB 0.079 40.868 40.800 -0.019 0.000 0.896 222 D HN 0.368 nan 8.370 nan 0.000 0.523 223 I N -0.757 119.786 120.570 -0.045 0.000 3.172 223 I HA -0.026 4.169 4.170 0.041 0.000 0.278 223 I C 2.030 178.125 176.117 -0.036 0.000 1.174 223 I CA 0.114 61.379 61.300 -0.059 0.000 1.445 223 I CB 0.244 38.122 38.000 -0.204 0.000 1.175 223 I HN -0.081 nan 8.210 nan 0.000 0.447 224 L N 1.586 122.774 121.223 -0.058 0.000 2.093 224 L HA -0.167 4.197 4.340 0.041 0.000 0.208 224 L C 1.924 178.772 176.870 -0.036 0.000 1.085 224 L CA 1.663 56.476 54.840 -0.046 0.000 0.755 224 L CB -0.600 41.402 42.059 -0.096 0.000 0.904 224 L HN 0.486 nan 8.230 nan 0.000 0.435 225 N N -0.643 118.029 118.700 -0.046 0.000 2.322 225 N HA 0.019 4.783 4.740 0.041 0.000 0.194 225 N C 1.201 176.690 175.510 -0.033 0.000 1.126 225 N CA 0.587 53.613 53.050 -0.040 0.000 0.845 225 N CB 0.457 38.915 38.487 -0.048 0.000 0.976 225 N HN 0.246 nan 8.380 nan 0.000 0.475 226 G N 0.379 109.164 108.800 -0.025 0.000 2.155 226 G HA2 -0.335 3.650 3.960 0.041 0.000 0.257 226 G HA3 -0.335 3.650 3.960 0.041 0.000 0.257 226 G C 0.825 175.712 174.900 -0.021 0.000 0.983 226 G CA 0.513 45.597 45.100 -0.026 0.000 0.676 226 G HN 0.409 nan 8.290 nan 0.000 0.528 227 S N -1.061 114.633 115.700 -0.009 0.000 2.428 227 S HA 0.028 4.523 4.470 0.041 0.000 0.230 227 S C 0.901 175.537 174.600 0.060 0.000 1.014 227 S CA 1.001 59.198 58.200 -0.006 0.000 0.957 227 S CB -0.027 63.155 63.200 -0.030 0.000 0.784 227 S HN 0.803 nan 8.310 nan 0.000 0.499 228 H N 1.514 120.550 119.070 -0.056 0.000 2.691 228 H HA 0.311 4.894 4.556 0.045 0.000 0.281 228 H C -3.111 172.173 175.328 -0.074 0.000 1.121 228 H CA -2.730 53.290 56.048 -0.047 0.000 1.254 228 H CB 0.794 30.544 29.762 -0.020 0.000 1.390 228 H HN 0.027 nan 8.280 nan 0.000 0.491 229 P HA -0.047 nan 4.420 nan 0.000 0.271 229 P C -0.959 176.298 177.300 -0.072 0.000 1.226 229 P CA -0.005 63.030 63.100 -0.108 0.000 0.765 229 P CB 0.877 32.367 31.700 -0.351 0.000 0.835 230 V N 0.656 120.563 119.914 -0.012 0.000 2.962 230 V HA 0.741 4.885 4.120 0.041 0.000 0.313 230 V C -0.237 175.946 176.094 0.149 0.000 1.099 230 V CA -1.141 61.168 62.300 0.015 0.000 0.971 230 V CB 2.060 33.899 31.823 0.027 0.000 1.028 230 V HN 0.479 nan 8.190 nan 0.000 0.430 231 S N 2.813 118.564 115.700 0.085 0.000 2.545 231 S HA 0.418 4.913 4.470 0.041 0.000 0.275 231 S C 0.612 175.201 174.600 -0.019 0.000 1.299 231 S CA -0.139 58.136 58.200 0.125 0.000 1.048 231 S CB 0.639 63.873 63.200 0.058 0.000 0.938 231 S HN 1.219 nan 8.310 nan 0.000 0.496 232 F N 3.086 122.789 119.950 -0.412 0.000 2.311 232 F HA -0.409 4.142 4.527 0.040 0.000 0.290 232 F C 1.935 177.444 175.800 -0.485 0.000 1.181 232 F CA 2.869 60.297 58.000 -0.954 0.000 1.333 232 F CB -1.068 37.535 39.000 -0.662 0.000 0.887 232 F HN 0.798 nan 8.300 nan 0.000 0.555 233 D N -0.114 120.133 120.400 -0.255 0.000 2.248 233 D HA -0.261 4.404 4.640 0.041 0.000 0.191 233 D C 2.063 178.133 176.300 -0.382 0.000 1.013 233 D CA 2.131 55.948 54.000 -0.305 0.000 0.883 233 D CB -0.332 40.399 40.800 -0.115 0.000 0.915 233 D HN 0.407 nan 8.370 nan 0.000 0.448 234 K N 0.665 120.859 120.400 -0.344 0.000 2.062 234 K HA 0.042 4.387 4.320 0.041 0.000 0.205 234 K C 2.257 178.582 176.600 -0.459 0.000 1.051 234 K CA 0.753 56.762 56.287 -0.464 0.000 0.941 234 K CB -0.574 31.672 32.500 -0.424 0.000 0.719 234 K HN 0.092 nan 8.250 nan 0.000 0.440 235 A N 1.209 123.870 122.820 -0.265 0.000 1.958 235 A HA -0.224 4.121 4.320 0.041 0.000 0.221 235 A C 2.511 180.001 177.584 -0.157 0.000 1.178 235 A CA 1.937 53.935 52.037 -0.065 0.000 0.642 235 A CB -1.053 17.866 19.000 -0.135 0.000 0.816 235 A HN 0.405 nan 8.150 nan 0.000 0.453 236 C N -1.351 117.706 119.300 -0.405 0.000 2.468 236 C HA 0.082 4.567 4.460 0.041 0.000 0.277 236 C C 2.449 177.236 174.990 -0.339 0.000 1.400 236 C CA 0.738 59.525 59.018 -0.386 0.000 1.770 236 C CB -1.062 26.352 27.740 -0.542 0.000 1.905 236 C HN 0.767 nan 8.230 nan 0.000 0.519 237 E N 0.318 120.261 120.200 -0.428 0.000 2.076 237 E HA -0.083 4.292 4.350 0.041 0.000 0.190 237 E C 1.724 177.962 176.600 -0.603 0.000 0.979 237 E CA 0.950 57.011 56.400 -0.564 0.000 0.807 237 E CB -0.125 29.184 29.700 -0.652 0.000 0.761 237 E HN 0.683 nan 8.360 nan 0.000 0.454 238 F N 0.784 120.520 119.950 -0.357 0.000 2.051 238 F HA -0.188 4.363 4.527 0.041 0.000 0.296 238 F C 2.535 178.412 175.800 0.129 0.000 1.122 238 F CA 0.685 58.595 58.000 -0.151 0.000 1.201 238 F CB -0.281 38.627 39.000 -0.153 0.000 0.978 238 F HN 0.132 nan 8.300 nan 0.000 0.472 239 A N 0.545 123.515 122.820 0.251 0.000 1.948 239 A HA -0.195 4.149 4.320 0.041 0.000 0.220 239 A C 2.409 180.009 177.584 0.027 0.000 1.177 239 A CA 1.963 54.131 52.037 0.219 0.000 0.636 239 A CB -1.704 17.341 19.000 0.075 0.000 0.815 239 A HN 0.469 nan 8.150 nan 0.000 0.449 240 G N -1.339 107.380 108.800 -0.136 0.000 2.459 240 G HA2 -0.244 3.741 3.960 0.041 0.000 0.217 240 G HA3 -0.244 3.741 3.960 0.041 0.000 0.217 240 G C 1.409 176.271 174.900 -0.064 0.000 1.183 240 G CA 1.290 46.274 45.100 -0.194 0.000 0.776 240 G HN 0.534 nan 8.290 nan 0.000 0.552 241 Y N 0.445 120.814 120.300 0.116 0.000 2.293 241 Y HA -0.034 4.540 4.550 0.040 0.000 0.291 241 Y C 2.873 178.792 175.900 0.032 0.000 1.137 241 Y CA 0.788 58.964 58.100 0.126 0.000 1.202 241 Y CB -0.866 37.788 38.460 0.322 0.000 0.990 241 Y HN 0.288 nan 8.280 nan 0.000 0.537 242 Q N -0.871 119.083 119.800 0.257 0.000 2.226 242 Q HA -0.174 4.191 4.340 0.041 0.000 0.204 242 Q C 2.045 178.018 176.000 -0.045 0.000 0.975 242 Q CA 1.557 57.445 55.803 0.141 0.000 0.866 242 Q CB -0.153 28.751 28.738 0.276 0.000 0.915 242 Q HN 0.514 nan 8.270 nan 0.000 0.440 243 C N -0.317 118.838 119.300 -0.242 0.000 2.505 243 C HA -0.040 4.444 4.460 0.041 0.000 0.279 243 C C 2.538 177.157 174.990 -0.619 0.000 1.316 243 C CA 0.594 59.147 59.018 -0.775 0.000 1.720 243 C CB -0.589 26.516 27.740 -1.058 0.000 2.050 243 C HN 0.574 nan 8.230 nan 0.000 0.493 244 Q N 1.210 120.831 119.800 -0.298 0.000 2.135 244 Q HA -0.118 4.247 4.340 0.041 0.000 0.204 244 Q C 1.784 177.774 176.000 -0.017 0.000 0.981 244 Q CA 1.862 57.718 55.803 0.088 0.000 0.856 244 Q CB -0.404 28.448 28.738 0.190 0.000 0.902 244 Q HN 0.671 nan 8.270 nan 0.000 0.425 245 I N -0.333 120.157 120.570 -0.134 0.000 2.163 245 I HA -0.282 3.913 4.170 0.041 0.000 0.240 245 I C 2.256 178.269 176.117 -0.173 0.000 1.081 245 I CA 1.443 62.634 61.300 -0.181 0.000 1.353 245 I CB -0.293 37.521 38.000 -0.310 0.000 1.054 245 I HN 0.291 nan 8.210 nan 0.000 0.407 246 Q N -0.294 119.312 119.800 -0.324 0.000 2.311 246 Q HA -0.031 4.334 4.340 0.041 0.000 0.203 246 Q C 1.699 177.616 176.000 -0.139 0.000 0.954 246 Q CA 1.233 56.839 55.803 -0.328 0.000 0.885 246 Q CB 0.218 28.667 28.738 -0.481 0.000 0.963 246 Q HN 0.546 nan 8.270 nan 0.000 0.471 247 F N -1.223 118.822 119.950 0.159 0.000 2.667 247 F HA 0.366 4.918 4.527 0.042 0.000 0.288 247 F C 1.227 177.158 175.800 0.218 0.000 1.086 247 F CA -0.071 58.065 58.000 0.226 0.000 1.297 247 F CB 0.863 40.018 39.000 0.258 0.000 1.059 247 F HN 0.072 nan 8.300 nan 0.000 0.624 248 G N 0.586 109.585 108.800 0.331 0.000 2.483 248 G HA2 -0.100 3.885 3.960 0.041 0.000 0.521 248 G HA3 -0.100 3.885 3.960 0.041 0.000 0.521 248 G C -2.997 172.090 174.900 0.311 0.000 1.278 248 G CA -1.504 43.749 45.100 0.254 0.000 0.965 248 G HN -0.119 nan 8.290 nan 0.000 0.504 249 P HA 0.086 nan 4.420 nan 0.000 0.270 249 P C 0.306 177.704 177.300 0.162 0.000 1.216 249 P CA 0.031 63.238 63.100 0.177 0.000 0.788 249 P CB 0.181 31.950 31.700 0.114 0.000 0.883 250 H N 2.279 121.259 119.070 -0.149 0.000 2.771 250 H HA 0.097 4.677 4.556 0.041 0.000 0.364 250 H C -0.190 175.182 175.328 0.072 0.000 1.133 250 H CA 0.253 56.139 56.048 -0.272 0.000 1.423 250 H CB 0.429 29.955 29.762 -0.393 0.000 1.425 250 H HN 0.284 nan 8.280 nan 0.000 0.606 251 N N 3.471 121.996 118.700 -0.291 0.000 2.690 251 N HA -0.009 4.755 4.740 0.041 0.000 0.255 251 N C -0.029 174.980 175.510 -0.835 0.000 1.195 251 N CA -0.229 52.519 53.050 -0.504 0.000 0.790 251 N CB 0.838 39.002 38.487 -0.539 0.000 1.216 251 N HN 0.727 nan 8.380 nan 0.000 0.528 252 E N 0.452 120.234 120.200 -0.696 0.000 2.483 252 E HA -0.190 4.185 4.350 0.041 0.000 0.205 252 E C 0.747 177.115 176.600 -0.386 0.000 1.075 252 E CA 0.990 57.120 56.400 -0.449 0.000 0.889 252 E CB 0.506 30.116 29.700 -0.150 0.000 0.816 252 E HN 0.557 nan 8.360 nan 0.000 0.567 253 Q N -0.221 119.307 119.800 -0.454 0.000 2.141 253 Q HA 0.009 4.374 4.340 0.041 0.000 0.194 253 Q C 1.882 177.579 176.000 -0.504 0.000 0.975 253 Q CA 0.851 56.423 55.803 -0.385 0.000 0.834 253 Q CB -0.184 28.360 28.738 -0.323 0.000 0.916 253 Q HN 0.139 nan 8.270 nan 0.000 0.484 254 K N 0.361 120.319 120.400 -0.736 0.000 2.007 254 K HA -0.051 4.294 4.320 0.041 0.000 0.206 254 K C 0.704 176.578 176.600 -1.212 0.000 1.047 254 K CA 0.732 56.423 56.287 -0.992 0.000 0.937 254 K CB -0.277 31.489 32.500 -1.224 0.000 0.718 254 K HN 0.360 nan 8.250 nan 0.000 0.438 255 H N 1.503 120.012 119.070 -0.934 0.000 3.392 255 H HA 0.127 4.708 4.556 0.041 0.000 0.253 255 H C -0.649 173.910 175.328 -1.283 0.000 1.682 255 H CA -0.022 55.495 56.048 -0.886 0.000 1.535 255 H CB -0.212 29.369 29.762 -0.303 0.000 1.823 255 H HN -0.013 nan 8.280 nan 0.000 0.576 256 K N 2.112 122.003 120.400 -0.847 0.000 2.435 256 K HA 0.298 4.642 4.320 0.041 0.000 0.251 256 K C -2.748 173.757 176.600 -0.159 0.000 0.954 256 K CA -2.519 53.425 56.287 -0.571 0.000 0.820 256 K CB 1.949 34.278 32.500 -0.285 0.000 1.292 256 K HN 0.110 nan 8.250 nan 0.000 0.436 257 P HA -0.172 nan 4.420 nan 0.000 0.261 257 P C 0.476 177.900 177.300 0.207 0.000 1.158 257 P CA 1.557 64.809 63.100 0.253 0.000 0.758 257 P CB 0.270 32.066 31.700 0.161 0.000 0.763 258 G N 2.601 111.545 108.800 0.240 0.000 2.254 258 G HA2 -0.346 3.639 3.960 0.041 0.000 0.225 258 G HA3 -0.346 3.639 3.960 0.041 0.000 0.225 258 G C 0.690 175.710 174.900 0.199 0.000 1.003 258 G CA 0.090 45.293 45.100 0.171 0.000 0.622 258 G HN 0.526 nan 8.290 nan 0.000 0.507 259 F N 1.751 121.787 119.950 0.142 0.000 2.771 259 F HA 0.589 5.141 4.527 0.041 0.000 0.299 259 F C 0.778 176.665 175.800 0.146 0.000 1.177 259 F CA 0.352 58.425 58.000 0.123 0.000 1.450 259 F CB 0.075 39.142 39.000 0.112 0.000 1.114 259 F HN 0.153 nan 8.300 nan 0.000 0.587 260 L N 0.592 121.842 121.223 0.045 0.000 2.370 260 L HA 0.327 4.692 4.340 0.041 0.000 0.266 260 L C -0.784 176.093 176.870 0.012 0.000 1.002 260 L CA -1.194 53.601 54.840 -0.075 0.000 0.818 260 L CB 1.920 43.891 42.059 -0.147 0.000 1.325 260 L HN -0.238 nan 8.230 nan 0.000 0.418 261 E N 2.363 122.606 120.200 0.071 0.000 2.130 261 E HA 0.229 4.603 4.350 0.041 0.000 0.284 261 E C -0.034 176.682 176.600 0.193 0.000 1.018 261 E CA -0.020 56.446 56.400 0.111 0.000 0.817 261 E CB 0.957 30.720 29.700 0.105 0.000 1.078 261 E HN 0.498 nan 8.360 nan 0.000 0.396 262 L N 4.366 125.674 121.223 0.141 0.000 2.599 262 L HA 0.109 4.474 4.340 0.041 0.000 0.230 262 L C 1.968 178.934 176.870 0.160 0.000 1.141 262 L CA 0.176 55.114 54.840 0.164 0.000 0.877 262 L CB -0.159 41.970 42.059 0.117 0.000 1.009 262 L HN 0.471 nan 8.230 nan 0.000 0.447 263 K N 1.117 121.590 120.400 0.122 0.000 2.400 263 K HA -0.070 4.275 4.320 0.041 0.000 0.194 263 K C 0.285 176.913 176.600 0.048 0.000 1.033 263 K CA 0.810 57.144 56.287 0.077 0.000 1.021 263 K CB 0.288 32.819 32.500 0.052 0.000 0.808 263 K HN 0.380 nan 8.250 nan 0.000 0.505 264 D N -1.712 118.726 120.400 0.063 0.000 2.696 264 D HA 0.057 4.722 4.640 0.041 0.000 0.269 264 D C 0.166 176.292 176.300 -0.288 0.000 1.319 264 D CA -0.471 53.480 54.000 -0.082 0.000 0.826 264 D CB -0.476 40.269 40.800 -0.093 0.000 1.086 264 D HN -0.004 nan 8.370 nan 0.000 0.481 265 F N -0.272 119.676 119.950 -0.003 0.000 3.021 265 F HA 0.390 4.941 4.527 0.041 0.000 0.376 265 F C -0.081 175.727 175.800 0.013 0.000 1.075 265 F CA -0.088 57.907 58.000 -0.008 0.000 1.073 265 F CB 1.010 39.994 39.000 -0.025 0.000 1.243 265 F HN -0.133 nan 8.300 nan 0.000 0.540 266 L N -0.612 120.708 121.223 0.162 0.000 2.600 266 L HA 0.488 4.853 4.340 0.041 0.000 0.257 266 L C -2.729 174.223 176.870 0.137 0.000 1.048 266 L CA -2.149 52.789 54.840 0.164 0.000 0.869 266 L CB 2.262 44.438 42.059 0.195 0.000 1.482 266 L HN -0.368 nan 8.230 nan 0.000 0.408 267 P HA 0.112 nan 4.420 nan 0.000 0.276 267 P C 0.060 177.393 177.300 0.055 0.000 1.243 267 P CA -0.262 62.900 63.100 0.103 0.000 0.768 267 P CB 0.935 32.719 31.700 0.141 0.000 0.856 268 K N 4.291 124.696 120.400 0.008 0.000 2.184 268 K HA -0.263 4.081 4.320 0.041 0.000 0.210 268 K C 1.048 177.627 176.600 -0.036 0.000 1.048 268 K CA 1.949 58.234 56.287 -0.003 0.000 0.931 268 K CB -0.014 32.472 32.500 -0.022 0.000 0.718 268 K HN 0.596 nan 8.250 nan 0.000 0.465 269 E N -1.400 118.706 120.200 -0.156 0.000 2.301 269 E HA -0.112 4.262 4.350 0.041 0.000 0.195 269 E C -0.043 176.299 176.600 -0.431 0.000 1.171 269 E CA 0.220 56.436 56.400 -0.306 0.000 1.142 269 E CB -0.035 29.400 29.700 -0.442 0.000 1.218 269 E HN 0.575 nan 8.360 nan 0.000 0.448 270 Y N -1.489 118.878 120.300 0.112 0.000 2.551 270 Y HA 0.199 4.773 4.550 0.041 0.000 0.297 270 Y C 1.732 177.743 175.900 0.184 0.000 0.968 270 Y CA -0.598 57.625 58.100 0.205 0.000 1.039 270 Y CB 0.296 38.940 38.460 0.306 0.000 1.418 270 Y HN -0.001 nan 8.280 nan 0.000 0.589 271 I N 0.654 121.378 120.570 0.258 0.000 2.248 271 I HA -0.356 3.839 4.170 0.041 0.000 0.248 271 I C 2.045 178.257 176.117 0.159 0.000 1.107 271 I CA 1.473 62.881 61.300 0.181 0.000 1.373 271 I CB -0.144 37.928 38.000 0.119 0.000 1.055 271 I HN 0.124 nan 8.210 nan 0.000 0.418 272 K N 0.645 121.127 120.400 0.137 0.000 1.965 272 K HA -0.178 4.167 4.320 0.041 0.000 0.214 272 K C 2.012 178.684 176.600 0.120 0.000 1.046 272 K CA 1.324 57.671 56.287 0.101 0.000 0.944 272 K CB -0.706 31.833 32.500 0.065 0.000 0.726 272 K HN 0.195 nan 8.250 nan 0.000 0.441 273 Q N 0.869 120.756 119.800 0.145 0.000 2.274 273 Q HA -0.246 4.118 4.340 0.041 0.000 0.217 273 Q C -0.498 175.593 176.000 0.152 0.000 1.008 273 Q CA 1.614 57.483 55.803 0.111 0.000 0.925 273 Q CB -0.222 28.562 28.738 0.078 0.000 0.957 273 Q HN 0.336 nan 8.270 nan 0.000 0.416 274 K N -1.466 119.056 120.400 0.203 0.000 4.278 274 K HA -0.153 4.192 4.320 0.041 0.000 0.306 274 K C 0.167 176.889 176.600 0.204 0.000 1.041 274 K CA 0.291 56.679 56.287 0.168 0.000 0.957 274 K CB -1.694 30.876 32.500 0.117 0.000 1.522 274 K HN 0.481 nan 8.250 nan 0.000 0.437 275 G N 0.953 109.894 108.800 0.236 0.000 3.707 275 G HA2 0.020 4.005 3.960 0.041 0.000 0.286 275 G HA3 0.020 4.005 3.960 0.041 0.000 0.286 275 G C 0.776 175.700 174.900 0.040 0.000 1.112 275 G CA -0.023 45.194 45.100 0.195 0.000 0.861 275 G HN 0.565 nan 8.290 nan 0.000 0.534 276 E N 0.598 120.839 120.200 0.068 0.000 2.273 276 E HA -0.168 4.206 4.350 0.041 0.000 0.198 276 E C 2.244 178.926 176.600 0.136 0.000 1.002 276 E CA 0.815 57.243 56.400 0.047 0.000 0.828 276 E CB 0.120 29.903 29.700 0.139 0.000 0.747 276 E HN 0.219 nan 8.360 nan 0.000 0.491 277 R N 0.046 120.634 120.500 0.147 0.000 2.161 277 R HA 0.016 4.381 4.340 0.041 0.000 0.213 277 R C 1.993 178.347 176.300 0.090 0.000 1.055 277 R CA 0.548 56.750 56.100 0.170 0.000 0.996 277 R CB -0.046 30.328 30.300 0.123 0.000 0.901 277 R HN 0.175 nan 8.270 nan 0.000 0.456 278 K N 0.497 120.902 120.400 0.008 0.000 2.103 278 K HA 0.036 4.380 4.320 0.041 0.000 0.204 278 K C 2.164 178.687 176.600 -0.129 0.000 1.052 278 K CA 0.835 57.077 56.287 -0.075 0.000 0.945 278 K CB -0.021 32.379 32.500 -0.167 0.000 0.722 278 K HN 0.102 nan 8.250 nan 0.000 0.443 279 I N 0.187 120.648 120.570 -0.181 0.000 2.252 279 I HA -0.244 3.951 4.170 0.041 0.000 0.245 279 I C 1.976 177.967 176.117 -0.209 0.000 1.102 279 I CA 1.448 62.585 61.300 -0.272 0.000 1.385 279 I CB -0.231 37.517 38.000 -0.420 0.000 1.064 279 I HN 0.027 nan 8.210 nan 0.000 0.414 280 F N -0.232 119.700 119.950 -0.031 0.000 2.234 280 F HA -0.186 4.366 4.527 0.042 0.000 0.299 280 F C 2.588 178.279 175.800 -0.181 0.000 1.087 280 F CA 0.949 58.929 58.000 -0.033 0.000 1.340 280 F CB -0.197 38.837 39.000 0.057 0.000 1.031 280 F HN 0.003 nan 8.300 nan 0.000 0.500 281 M N -0.204 119.427 119.600 0.051 0.000 2.175 281 M HA -0.164 4.341 4.480 0.041 0.000 0.264 281 M C 2.321 178.586 176.300 -0.058 0.000 1.063 281 M CA 1.763 57.048 55.300 -0.025 0.000 1.119 281 M CB -0.182 32.409 32.600 -0.014 0.000 1.377 281 M HN 0.169 nan 8.290 nan 0.000 0.415 282 A N -1.491 121.284 122.820 -0.074 0.000 1.968 282 A HA -0.197 4.147 4.320 0.041 0.000 0.217 282 A C 1.839 179.412 177.584 -0.019 0.000 1.169 282 A CA 1.475 53.451 52.037 -0.101 0.000 0.638 282 A CB -1.084 17.792 19.000 -0.207 0.000 0.812 282 A HN 0.729 nan 8.150 nan 0.000 0.446 283 H N -0.146 118.844 119.070 -0.133 0.000 2.293 283 H HA -0.159 4.422 4.556 0.041 0.000 0.300 283 H C 2.219 177.503 175.328 -0.073 0.000 1.082 283 H CA 1.652 57.655 56.048 -0.074 0.000 1.308 283 H CB -0.022 29.715 29.762 -0.043 0.000 1.375 283 H HN 0.476 nan 8.280 nan 0.000 0.495 284 K N 0.399 120.684 120.400 -0.192 0.000 2.113 284 K HA -0.167 4.178 4.320 0.041 0.000 0.208 284 K C 1.542 178.129 176.600 -0.022 0.000 1.047 284 K CA 1.556 57.718 56.287 -0.208 0.000 0.928 284 K CB -0.042 32.312 32.500 -0.243 0.000 0.716 284 K HN 0.328 nan 8.250 nan 0.000 0.446 285 N N 0.270 118.972 118.700 0.003 0.000 2.626 285 N HA -0.080 4.684 4.740 0.041 0.000 0.193 285 N C 0.266 175.829 175.510 0.088 0.000 1.213 285 N CA 0.608 53.678 53.050 0.034 0.000 0.914 285 N CB -0.163 38.332 38.487 0.014 0.000 0.994 285 N HN 0.283 nan 8.380 nan 0.000 0.447 286 C N -0.640 118.734 119.300 0.124 0.000 2.974 286 C HA 0.311 4.796 4.460 0.041 0.000 0.282 286 C C 1.828 176.885 174.990 0.111 0.000 1.292 286 C CA -0.282 58.830 59.018 0.157 0.000 1.710 286 C CB -0.916 26.973 27.740 0.248 0.000 2.036 286 C HN 0.530 nan 8.230 nan 0.000 0.629 287 G N 2.519 111.369 108.800 0.083 0.000 2.698 287 G HA2 -0.347 3.638 3.960 0.041 0.000 0.346 287 G HA3 -0.347 3.638 3.960 0.041 0.000 0.346 287 G C 0.514 175.460 174.900 0.075 0.000 1.287 287 G CA 1.113 46.252 45.100 0.066 0.000 0.990 287 G HN 0.499 nan 8.290 nan 0.000 0.545 288 N N 0.974 119.709 118.700 0.060 0.000 2.321 288 N HA 0.181 4.945 4.740 0.041 0.000 0.242 288 N C 0.794 176.335 175.510 0.051 0.000 1.141 288 N CA 0.003 53.088 53.050 0.058 0.000 0.864 288 N CB 0.310 38.822 38.487 0.042 0.000 1.100 288 N HN 0.606 nan 8.380 nan 0.000 0.510 289 M N 1.854 121.488 119.600 0.056 0.000 2.260 289 M HA -0.027 4.478 4.480 0.041 0.000 0.348 289 M C 0.713 177.027 176.300 0.024 0.000 1.342 289 M CA 0.174 55.494 55.300 0.033 0.000 1.040 289 M CB 0.525 33.147 32.600 0.036 0.000 1.810 289 M HN 0.185 nan 8.290 nan 0.000 0.453 290 S N 3.081 118.780 115.700 -0.002 0.000 2.576 290 S HA -0.020 4.475 4.470 0.041 0.000 0.272 290 S C 0.780 175.357 174.600 -0.038 0.000 1.352 290 S CA 0.091 58.284 58.200 -0.012 0.000 1.021 290 S CB 0.937 64.124 63.200 -0.023 0.000 0.887 290 S HN 0.923 nan 8.310 nan 0.000 0.542 291 E N 0.372 120.546 120.200 -0.042 0.000 2.153 291 E HA -0.122 4.253 4.350 0.041 0.000 0.194 291 E C 1.397 177.914 176.600 -0.139 0.000 0.988 291 E CA 1.125 57.474 56.400 -0.085 0.000 0.811 291 E CB -0.063 29.601 29.700 -0.060 0.000 0.746 291 E HN 0.733 nan 8.360 nan 0.000 0.466 292 I N 1.103 121.612 120.570 -0.101 0.000 2.400 292 I HA -0.112 4.082 4.170 0.041 0.000 0.248 292 I C 1.975 178.023 176.117 -0.115 0.000 1.109 292 I CA 0.936 62.172 61.300 -0.107 0.000 1.425 292 I CB -0.991 36.970 38.000 -0.065 0.000 1.094 292 I HN 0.119 nan 8.210 nan 0.000 0.425 293 E N 1.081 121.223 120.200 -0.096 0.000 2.409 293 E HA -0.049 4.325 4.350 0.041 0.000 0.198 293 E C 2.096 178.598 176.600 -0.163 0.000 1.024 293 E CA 0.909 57.247 56.400 -0.103 0.000 0.861 293 E CB 0.103 29.759 29.700 -0.073 0.000 0.788 293 E HN 0.436 nan 8.360 nan 0.000 0.521 294 A N 1.199 123.907 122.820 -0.187 0.000 1.911 294 A HA -0.053 4.291 4.320 0.041 0.000 0.212 294 A C 2.029 179.440 177.584 -0.288 0.000 1.189 294 A CA 0.595 52.469 52.037 -0.271 0.000 0.639 294 A CB -0.041 18.864 19.000 -0.158 0.000 0.839 294 A HN 0.040 nan 8.150 nan 0.000 0.449 295 K N -0.012 120.202 120.400 -0.310 0.000 2.063 295 K HA -0.108 4.237 4.320 0.041 0.000 0.208 295 K C 1.888 178.427 176.600 -0.101 0.000 1.048 295 K CA 1.509 57.570 56.287 -0.376 0.000 0.928 295 K CB -0.442 31.821 32.500 -0.394 0.000 0.713 295 K HN 0.285 nan 8.250 nan 0.000 0.442 296 V N 1.518 121.371 119.914 -0.103 0.000 2.233 296 V HA -0.292 3.853 4.120 0.041 0.000 0.247 296 V C 2.304 178.373 176.094 -0.041 0.000 1.050 296 V CA 1.791 64.061 62.300 -0.050 0.000 1.010 296 V CB -0.509 31.272 31.823 -0.069 0.000 0.637 296 V HN 0.312 nan 8.190 nan 0.000 0.444 297 R N -1.220 119.185 120.500 -0.157 0.000 2.096 297 R HA -0.255 4.110 4.340 0.041 0.000 0.240 297 R C 2.312 178.583 176.300 -0.048 0.000 1.139 297 R CA 2.382 58.348 56.100 -0.224 0.000 0.952 297 R CB -0.694 29.241 30.300 -0.608 0.000 0.854 297 R HN 0.653 nan 8.270 nan 0.000 0.436 298 Y N 0.867 121.106 120.300 -0.101 0.000 2.207 298 Y HA -0.230 4.344 4.550 0.040 0.000 0.287 298 Y C 2.059 178.155 175.900 0.325 0.000 1.156 298 Y CA 1.320 59.629 58.100 0.348 0.000 1.182 298 Y CB 0.140 38.828 38.460 0.380 0.000 0.979 298 Y HN -0.185 nan 8.280 nan 0.000 0.521 299 V N 0.006 120.161 119.914 0.400 0.000 2.871 299 V HA -0.186 3.959 4.120 0.041 0.000 0.256 299 V C 1.974 178.135 176.094 0.111 0.000 1.082 299 V CA 1.670 64.131 62.300 0.269 0.000 1.105 299 V CB -0.303 31.638 31.823 0.198 0.000 0.713 299 V HN 0.286 nan 8.190 nan 0.000 0.473 300 K N -0.519 119.929 120.400 0.080 0.000 2.262 300 K HA 0.053 4.397 4.320 0.041 0.000 0.200 300 K C 1.952 178.567 176.600 0.025 0.000 1.049 300 K CA 0.547 56.840 56.287 0.011 0.000 0.979 300 K CB 0.058 32.554 32.500 -0.006 0.000 0.773 300 K HN 0.286 nan 8.250 nan 0.000 0.474 301 L N 0.488 121.769 121.223 0.098 0.000 2.179 301 L HA 0.035 4.400 4.340 0.041 0.000 0.208 301 L C 2.012 178.997 176.870 0.192 0.000 1.096 301 L CA 1.171 56.058 54.840 0.079 0.000 0.779 301 L CB -0.173 41.897 42.059 0.018 0.000 0.922 301 L HN 0.024 nan 8.230 nan 0.000 0.443 302 A N -0.398 122.599 122.820 0.294 0.000 1.969 302 A HA -0.131 4.213 4.320 0.041 0.000 0.218 302 A C 2.350 180.044 177.584 0.183 0.000 1.169 302 A CA 1.399 53.644 52.037 0.347 0.000 0.635 302 A CB -0.403 18.748 19.000 0.251 0.000 0.810 302 A HN 0.490 nan 8.150 nan 0.000 0.445 303 R N 0.011 120.379 120.500 -0.219 0.000 2.173 303 R HA -0.020 4.344 4.340 0.041 0.000 0.208 303 R C 2.276 178.442 176.300 -0.225 0.000 1.035 303 R CA 1.111 56.795 56.100 -0.693 0.000 1.004 303 R CB -0.236 29.679 30.300 -0.642 0.000 0.917 303 R HN 0.639 nan 8.270 nan 0.000 0.462 304 S N 0.752 116.412 115.700 -0.066 0.000 2.507 304 S HA -0.001 4.493 4.470 0.041 0.000 0.235 304 S C 0.847 175.479 174.600 0.053 0.000 0.988 304 S CA 0.419 58.614 58.200 -0.009 0.000 0.944 304 S CB -0.265 62.928 63.200 -0.012 0.000 0.762 304 S HN 0.098 nan 8.310 nan 0.000 0.526 305 L N 1.684 122.988 121.223 0.134 0.000 2.276 305 L HA 0.384 4.749 4.340 0.041 0.000 0.286 305 L C 1.372 178.399 176.870 0.262 0.000 1.061 305 L CA -0.639 54.317 54.840 0.193 0.000 0.807 305 L CB 0.934 43.142 42.059 0.248 0.000 1.177 305 L HN -0.024 nan 8.230 nan 0.000 0.429 306 K N 0.755 121.271 120.400 0.193 0.000 2.089 306 K HA -0.205 4.140 4.320 0.041 0.000 0.210 306 K C 1.812 178.569 176.600 0.262 0.000 1.048 306 K CA 2.115 58.517 56.287 0.192 0.000 0.926 306 K CB -0.205 32.380 32.500 0.141 0.000 0.714 306 K HN 0.884 nan 8.250 nan 0.000 0.448 307 T N -1.571 113.181 114.554 0.331 0.000 3.052 307 T HA -0.206 4.168 4.350 0.041 0.000 0.270 307 T C 0.615 175.408 174.700 0.154 0.000 1.147 307 T CA 0.324 62.664 62.100 0.400 0.000 1.089 307 T CB -0.558 68.504 68.868 0.323 0.000 0.875 307 T HN 0.170 nan 8.240 nan 0.000 0.541 308 Y N 2.614 122.917 120.300 0.004 0.000 2.569 308 Y HA 0.376 4.951 4.550 0.042 0.000 0.332 308 Y C 1.342 177.149 175.900 -0.155 0.000 1.120 308 Y CA 0.255 58.194 58.100 -0.268 0.000 1.416 308 Y CB -0.321 38.151 38.460 0.020 0.000 1.210 308 Y HN 0.389 nan 8.280 nan 0.000 0.528 309 G N 3.766 111.996 108.800 -0.950 0.000 2.143 309 G HA2 -0.208 3.777 3.960 0.041 0.000 0.248 309 G HA3 -0.208 3.777 3.960 0.041 0.000 0.248 309 G C -0.722 174.008 174.900 -0.283 0.000 0.991 309 G CA 0.124 44.854 45.100 -0.617 0.000 0.689 309 G HN 0.754 nan 8.290 nan 0.000 0.522 310 V N -0.178 119.611 119.914 -0.207 0.000 2.881 310 V HA 0.775 4.919 4.120 0.041 0.000 0.316 310 V C 0.482 176.429 176.094 -0.245 0.000 1.070 310 V CA -0.424 61.735 62.300 -0.235 0.000 0.976 310 V CB 2.106 33.705 31.823 -0.373 0.000 1.038 310 V HN 0.292 nan 8.190 nan 0.000 0.446 311 S N 2.726 118.209 115.700 -0.363 0.000 2.505 311 S HA 0.596 5.091 4.470 0.041 0.000 0.280 311 S C -0.538 173.729 174.600 -0.554 0.000 1.197 311 S CA -0.323 57.672 58.200 -0.343 0.000 1.138 311 S CB -0.215 62.837 63.200 -0.247 0.000 1.010 311 S HN 0.424 nan 8.310 nan 0.000 0.480 312 F N 1.779 121.508 119.950 -0.368 0.000 2.375 312 F HA 0.627 5.185 4.527 0.051 0.000 0.313 312 F C 0.193 175.597 175.800 -0.660 0.000 1.176 312 F CA -0.662 57.154 58.000 -0.306 0.000 1.142 312 F CB 0.528 39.455 39.000 -0.121 0.000 1.275 312 F HN 0.348 nan 8.300 nan 0.000 0.544 313 F N 0.564 120.619 119.950 0.174 0.000 2.628 313 F HA 0.389 4.936 4.527 0.034 0.000 0.309 313 F C -1.064 174.797 175.800 0.101 0.000 1.108 313 F CA -0.933 57.108 58.000 0.068 0.000 0.971 313 F CB 1.337 40.314 39.000 -0.039 0.000 1.279 313 F HN 0.052 nan 8.300 nan 0.000 0.441 314 L N 4.383 125.753 121.223 0.245 0.000 2.278 314 L HA 0.689 5.054 4.340 0.041 0.000 0.287 314 L C -0.433 176.531 176.870 0.158 0.000 1.072 314 L CA -0.322 54.619 54.840 0.167 0.000 0.819 314 L CB 0.751 42.871 42.059 0.102 0.000 1.176 314 L HN 0.450 nan 8.230 nan 0.000 0.435 315 V N 2.214 122.227 119.914 0.165 0.000 2.960 315 V HA 0.670 4.815 4.120 0.041 0.000 0.315 315 V C -0.747 175.417 176.094 0.116 0.000 1.087 315 V CA -0.975 61.411 62.300 0.143 0.000 0.982 315 V CB 2.142 34.083 31.823 0.197 0.000 1.039 315 V HN 0.667 nan 8.190 nan 0.000 0.437 316 K N 2.589 123.037 120.400 0.080 0.000 2.449 316 K HA 0.510 4.855 4.320 0.041 0.000 0.257 316 K C -0.865 175.756 176.600 0.034 0.000 0.989 316 K CA -0.255 56.066 56.287 0.058 0.000 0.916 316 K CB 1.938 34.462 32.500 0.039 0.000 1.136 316 K HN 0.811 nan 8.250 nan 0.000 0.439 317 E N 3.021 123.248 120.200 0.045 0.000 2.283 317 E HA 0.046 4.421 4.350 0.041 0.000 0.278 317 E C -0.255 176.353 176.600 0.014 0.000 1.027 317 E CA -0.771 55.634 56.400 0.008 0.000 0.843 317 E CB 0.951 30.684 29.700 0.056 0.000 1.062 317 E HN 0.249 nan 8.360 nan 0.000 0.401 318 K N 4.270 124.665 120.400 -0.009 0.000 2.284 318 K HA 0.217 4.562 4.320 0.041 0.000 0.287 318 K C -0.676 175.935 176.600 0.020 0.000 1.081 318 K CA -0.290 55.999 56.287 0.005 0.000 0.910 318 K CB 0.535 33.032 32.500 -0.006 0.000 1.088 318 K HN 0.360 nan 8.250 nan 0.000 0.478 319 M N 2.685 122.304 119.600 0.031 0.000 2.209 319 M HA 0.302 4.807 4.480 0.041 0.000 0.355 319 M C 0.229 176.548 176.300 0.032 0.000 1.171 319 M CA -0.619 54.705 55.300 0.041 0.000 1.069 319 M CB 0.899 33.527 32.600 0.047 0.000 1.622 319 M HN 0.426 nan 8.290 nan 0.000 0.459 320 K N 0.839 121.259 120.400 0.033 0.000 2.542 320 K HA 0.151 4.496 4.320 0.041 0.000 0.276 320 K C 1.111 177.724 176.600 0.022 0.000 0.963 320 K CA 1.106 57.409 56.287 0.026 0.000 0.975 320 K CB 0.023 32.539 32.500 0.027 0.000 0.901 320 K HN 0.990 nan 8.250 nan 0.000 0.506 321 G N 1.651 110.461 108.800 0.017 0.000 2.196 321 G HA2 -0.331 3.654 3.960 0.041 0.000 0.268 321 G HA3 -0.331 3.654 3.960 0.041 0.000 0.268 321 G C -0.370 174.539 174.900 0.015 0.000 0.975 321 G CA 0.687 45.796 45.100 0.015 0.000 0.648 321 G HN 0.545 nan 8.290 nan 0.000 0.538 322 K N -0.087 120.323 120.400 0.016 0.000 2.716 322 K HA 0.252 4.597 4.320 0.041 0.000 0.249 322 K C 0.406 177.015 176.600 0.014 0.000 1.004 322 K CA -0.787 55.509 56.287 0.015 0.000 0.968 322 K CB 0.851 33.362 32.500 0.018 0.000 1.214 322 K HN 0.001 nan 8.250 nan 0.000 0.476 323 N N 1.545 120.252 118.700 0.011 0.000 2.334 323 N HA -0.164 4.601 4.740 0.041 0.000 0.187 323 N C 0.202 175.718 175.510 0.011 0.000 1.016 323 N CA 1.045 54.101 53.050 0.010 0.000 0.879 323 N CB 0.203 38.694 38.487 0.008 0.000 0.965 323 N HN 0.420 nan 8.380 nan 0.000 0.438 324 K N 2.262 122.670 120.400 0.013 0.000 2.315 324 K HA 0.110 4.454 4.320 0.041 0.000 0.291 324 K C -0.074 176.536 176.600 0.018 0.000 1.074 324 K CA -0.283 56.012 56.287 0.014 0.000 0.936 324 K CB 0.127 32.636 32.500 0.014 0.000 1.049 324 K HN 0.055 nan 8.250 nan 0.000 0.471 325 L N 2.768 124.001 121.223 0.018 0.000 2.529 325 L HA 0.042 4.407 4.340 0.041 0.000 0.287 325 L C 0.193 177.080 176.870 0.030 0.000 1.241 325 L CA -0.617 54.236 54.840 0.022 0.000 0.857 325 L CB -0.206 41.865 42.059 0.020 0.000 1.113 325 L HN 0.229 nan 8.230 nan 0.000 0.504 326 V N 0.061 119.998 119.914 0.040 0.000 2.293 326 V HA 0.459 4.603 4.120 0.041 0.000 0.275 326 V C -2.303 173.827 176.094 0.060 0.000 1.021 326 V CA -2.364 59.964 62.300 0.047 0.000 0.815 326 V CB 0.503 32.357 31.823 0.052 0.000 1.025 326 V HN 0.600 nan 8.190 nan 0.000 0.448 327 P HA 0.164 nan 4.420 nan 0.000 0.263 327 P C -0.329 177.022 177.300 0.085 0.000 1.162 327 P CA 0.583 63.721 63.100 0.063 0.000 0.758 327 P CB 0.340 32.067 31.700 0.044 0.000 0.773 328 R N 2.173 122.743 120.500 0.116 0.000 2.739 328 R HA 0.584 4.948 4.340 0.041 0.000 0.271 328 R C -1.326 175.084 176.300 0.184 0.000 1.010 328 R CA -0.803 55.388 56.100 0.152 0.000 0.897 328 R CB 1.111 31.533 30.300 0.202 0.000 1.236 328 R HN 0.300 nan 8.270 nan 0.000 0.466 329 L N 2.970 124.316 121.223 0.205 0.000 2.272 329 L HA 0.512 4.876 4.340 0.041 0.000 0.289 329 L C -0.749 176.369 176.870 0.414 0.000 1.032 329 L CA -0.945 54.064 54.840 0.281 0.000 0.810 329 L CB 1.405 43.563 42.059 0.165 0.000 1.205 329 L HN 0.362 nan 8.230 nan 0.000 0.422 330 L N 3.437 124.914 121.223 0.423 0.000 2.272 330 L HA 0.735 5.099 4.340 0.041 0.000 0.289 330 L C 0.145 177.103 176.870 0.148 0.000 1.032 330 L CA 0.066 55.105 54.840 0.332 0.000 0.810 330 L CB 1.274 43.523 42.059 0.317 0.000 1.205 330 L HN 0.506 nan 8.230 nan 0.000 0.422 331 G N 6.263 115.002 108.800 -0.103 0.000 2.415 331 G HA2 0.692 4.676 3.960 0.041 0.000 0.327 331 G HA3 0.692 4.676 3.960 0.041 0.000 0.327 331 G C -1.202 173.525 174.900 -0.288 0.000 1.182 331 G CA -0.422 44.256 45.100 -0.703 0.000 0.924 331 G HN 0.458 nan 8.290 nan 0.000 0.470 332 I N 1.419 121.819 120.570 -0.283 0.000 2.619 332 I HA 0.529 4.724 4.170 0.041 0.000 0.292 332 I C 0.237 176.366 176.117 0.020 0.000 1.100 332 I CA -0.668 60.600 61.300 -0.053 0.000 1.043 332 I CB 1.506 39.508 38.000 0.003 0.000 1.239 332 I HN 0.693 nan 8.210 nan 0.000 0.420 333 T N 1.076 115.701 114.554 0.118 0.000 2.804 333 T HA 0.419 4.794 4.350 0.041 0.000 0.290 333 T C 0.674 175.414 174.700 0.066 0.000 1.099 333 T CA -0.758 61.401 62.100 0.100 0.000 1.011 333 T CB 2.109 70.958 68.868 -0.032 0.000 1.291 333 T HN 0.727 nan 8.240 nan 0.000 0.523 334 K N -0.227 119.939 120.400 -0.390 0.000 2.574 334 K HA 0.080 4.424 4.320 0.041 0.000 0.193 334 K C 0.925 177.437 176.600 -0.148 0.000 1.035 334 K CA 1.158 57.103 56.287 -0.571 0.000 0.982 334 K CB -0.032 32.073 32.500 -0.658 0.000 0.795 334 K HN 0.721 nan 8.250 nan 0.000 0.491 335 E N -0.098 120.072 120.200 -0.050 0.000 2.536 335 E HA 0.091 4.465 4.350 0.041 0.000 0.220 335 E C 0.043 176.679 176.600 0.059 0.000 0.876 335 E CA 0.061 56.464 56.400 0.005 0.000 1.190 335 E CB 1.167 30.858 29.700 -0.014 0.000 1.191 335 E HN 0.539 nan 8.360 nan 0.000 0.557 336 C N -1.766 117.580 119.300 0.077 0.000 3.321 336 C HA 0.761 5.246 4.460 0.041 0.000 0.329 336 C C -1.149 173.928 174.990 0.145 0.000 1.394 336 C CA -0.813 58.274 59.018 0.116 0.000 1.291 336 C CB 1.238 29.018 27.740 0.067 0.000 1.606 336 C HN -0.098 nan 8.230 nan 0.000 0.463 337 V N 2.819 122.871 119.914 0.231 0.000 2.482 337 V HA 0.637 4.781 4.120 0.041 0.000 0.295 337 V C 0.023 176.271 176.094 0.258 0.000 1.026 337 V CA -0.117 62.348 62.300 0.276 0.000 0.856 337 V CB 1.375 33.466 31.823 0.446 0.000 1.001 337 V HN 1.072 nan 8.190 nan 0.000 0.424 338 M N 3.747 123.408 119.600 0.102 0.000 2.664 338 M HA 0.759 5.264 4.480 0.041 0.000 0.314 338 M C -0.625 175.712 176.300 0.061 0.000 1.200 338 M CA -0.769 54.536 55.300 0.008 0.000 0.916 338 M CB 2.293 34.900 32.600 0.011 0.000 1.717 338 M HN 0.319 nan 8.290 nan 0.000 0.470 339 R N 1.541 122.035 120.500 -0.010 0.000 2.295 339 R HA 0.700 5.065 4.340 0.041 0.000 0.324 339 R C -1.573 174.807 176.300 0.133 0.000 0.968 339 R CA -0.587 55.569 56.100 0.093 0.000 0.837 339 R CB 1.893 32.215 30.300 0.036 0.000 1.133 339 R HN 0.676 nan 8.270 nan 0.000 0.450 340 V N 2.620 122.667 119.914 0.223 0.000 2.540 340 V HA 0.100 4.245 4.120 0.041 0.000 0.302 340 V C -0.008 176.168 176.094 0.137 0.000 1.035 340 V CA -1.024 61.393 62.300 0.194 0.000 0.873 340 V CB 1.832 33.831 31.823 0.293 0.000 0.992 340 V HN 0.682 nan 8.190 nan 0.000 0.428 341 D N 3.913 124.367 120.400 0.090 0.000 2.426 341 D HA -0.060 4.605 4.640 0.041 0.000 0.261 341 D C 1.274 177.603 176.300 0.048 0.000 1.245 341 D CA 0.375 54.417 54.000 0.069 0.000 0.917 341 D CB 0.977 41.809 40.800 0.054 0.000 1.123 341 D HN 0.713 nan 8.370 nan 0.000 0.508 342 E N 4.531 124.763 120.200 0.054 0.000 2.132 342 E HA -0.291 4.084 4.350 0.041 0.000 0.218 342 E C 1.350 177.958 176.600 0.013 0.000 1.058 342 E CA 1.695 58.113 56.400 0.031 0.000 0.882 342 E CB 0.087 29.809 29.700 0.036 0.000 0.774 342 E HN 0.631 nan 8.360 nan 0.000 0.467 343 K N -0.933 119.483 120.400 0.028 0.000 2.063 343 K HA -0.054 4.290 4.320 0.041 0.000 0.204 343 K C 2.345 178.987 176.600 0.069 0.000 1.039 343 K CA 1.499 57.812 56.287 0.043 0.000 0.957 343 K CB -0.347 32.175 32.500 0.038 0.000 0.764 343 K HN 0.219 nan 8.250 nan 0.000 0.447 344 T N -0.859 113.727 114.554 0.053 0.000 2.867 344 T HA -0.073 4.302 4.350 0.041 0.000 0.268 344 T C 0.730 175.457 174.700 0.046 0.000 1.057 344 T CA 1.755 63.886 62.100 0.052 0.000 1.136 344 T CB -0.058 68.833 68.868 0.037 0.000 0.874 344 T HN 0.326 nan 8.240 nan 0.000 0.466 345 K N -0.460 119.959 120.400 0.033 0.000 3.587 345 K HA -0.100 4.245 4.320 0.041 0.000 0.294 345 K C -0.536 176.083 176.600 0.031 0.000 1.279 345 K CA 1.308 57.602 56.287 0.011 0.000 1.004 345 K CB -1.575 30.928 32.500 0.005 0.000 1.276 345 K HN 0.565 nan 8.250 nan 0.000 0.459 346 E N 1.291 121.514 120.200 0.038 0.000 2.299 346 E HA 0.127 4.501 4.350 0.041 0.000 0.272 346 E C 0.384 177.014 176.600 0.049 0.000 1.043 346 E CA -0.177 56.247 56.400 0.041 0.000 0.895 346 E CB 0.572 30.290 29.700 0.029 0.000 1.011 346 E HN 0.041 nan 8.360 nan 0.000 0.432 347 V N 4.238 124.188 119.914 0.060 0.000 3.061 347 V HA -0.118 4.026 4.120 0.041 0.000 0.306 347 V C 1.665 177.769 176.094 0.016 0.000 1.118 347 V CA 0.893 63.227 62.300 0.056 0.000 1.231 347 V CB 0.216 32.068 31.823 0.047 0.000 0.956 347 V HN 0.664 nan 8.190 nan 0.000 0.499 348 I N 0.920 121.487 120.570 -0.004 0.000 4.124 348 I HA 0.200 4.395 4.170 0.041 0.000 0.311 348 I C 0.835 176.886 176.117 -0.109 0.000 1.259 348 I CA 0.378 61.661 61.300 -0.028 0.000 1.315 348 I CB 0.519 38.528 38.000 0.015 0.000 1.223 348 I HN 0.601 nan 8.210 nan 0.000 0.441 349 Q N 0.638 120.318 119.800 -0.200 0.000 2.553 349 Q HA 0.520 4.884 4.340 0.041 0.000 0.293 349 Q C -1.289 174.392 176.000 -0.532 0.000 1.038 349 Q CA -0.537 55.001 55.803 -0.442 0.000 0.777 349 Q CB 3.560 31.890 28.738 -0.681 0.000 1.487 349 Q HN 0.041 nan 8.270 nan 0.000 0.426 350 E N 0.688 120.428 120.200 -0.767 0.000 2.347 350 E HA 0.338 4.712 4.350 0.041 0.000 0.285 350 E C -1.709 174.511 176.600 -0.632 0.000 0.925 350 E CA -0.433 55.644 56.400 -0.538 0.000 0.779 350 E CB 1.720 31.265 29.700 -0.257 0.000 1.233 350 E HN 0.365 nan 8.360 nan 0.000 0.414 351 W N 0.807 122.040 121.300 -0.112 0.000 2.950 351 W HA 0.380 5.061 4.660 0.035 0.000 0.340 351 W C -0.342 176.123 176.519 -0.091 0.000 1.139 351 W CA -0.760 56.446 57.345 -0.231 0.000 1.188 351 W CB 2.069 31.247 29.460 -0.470 0.000 1.426 351 W HN 0.330 nan 8.180 nan 0.000 0.531 352 S N 1.738 117.518 115.700 0.133 0.000 2.513 352 S HA 0.084 4.579 4.470 0.041 0.000 0.276 352 S C 0.941 175.668 174.600 0.210 0.000 1.254 352 S CA -0.608 57.669 58.200 0.128 0.000 1.053 352 S CB 1.421 64.667 63.200 0.077 0.000 0.958 352 S HN 0.433 nan 8.310 nan 0.000 0.491 353 L N 4.080 125.416 121.223 0.187 0.000 2.265 353 L HA -0.103 4.261 4.340 0.041 0.000 0.215 353 L C 2.544 179.526 176.870 0.187 0.000 1.117 353 L CA 1.817 56.778 54.840 0.201 0.000 0.782 353 L CB -0.854 41.292 42.059 0.145 0.000 0.914 353 L HN 0.928 nan 8.230 nan 0.000 0.441 354 T N -5.170 109.474 114.554 0.150 0.000 3.118 354 T HA -0.048 4.326 4.350 0.041 0.000 0.260 354 T C 1.297 176.093 174.700 0.159 0.000 1.139 354 T CA 1.006 63.185 62.100 0.131 0.000 1.085 354 T CB -0.663 68.258 68.868 0.089 0.000 0.934 354 T HN 0.463 nan 8.240 nan 0.000 0.518 355 N N 0.297 119.127 118.700 0.217 0.000 2.235 355 N HA 0.338 5.103 4.740 0.041 0.000 0.209 355 N C -0.571 175.226 175.510 0.479 0.000 1.122 355 N CA -0.265 52.940 53.050 0.259 0.000 0.845 355 N CB 0.333 38.910 38.487 0.149 0.000 1.004 355 N HN 0.423 nan 8.380 nan 0.000 0.499 356 I N 1.481 122.280 120.570 0.381 0.000 2.337 356 I HA 0.025 4.220 4.170 0.041 0.000 0.291 356 I C 1.395 177.614 176.117 0.170 0.000 1.046 356 I CA -0.061 61.374 61.300 0.224 0.000 1.324 356 I CB 1.382 39.471 38.000 0.148 0.000 1.409 356 I HN 0.073 nan 8.210 nan 0.000 0.494 357 K N 7.807 128.263 120.400 0.093 0.000 2.098 357 K HA 0.094 4.439 4.320 0.041 0.000 0.203 357 K C 0.325 176.944 176.600 0.030 0.000 1.051 357 K CA 0.760 57.088 56.287 0.068 0.000 0.957 357 K CB 0.488 33.013 32.500 0.041 0.000 0.738 357 K HN 0.739 nan 8.250 nan 0.000 0.447 358 R N -1.597 118.905 120.500 0.003 0.000 2.765 358 R HA 0.280 4.645 4.340 0.041 0.000 0.277 358 R C -1.954 174.313 176.300 -0.055 0.000 1.028 358 R CA -1.136 54.879 56.100 -0.141 0.000 0.860 358 R CB 0.209 30.357 30.300 -0.255 0.000 1.270 358 R HN 0.157 nan 8.270 nan 0.000 0.484 359 W N -0.015 121.163 121.300 -0.204 0.000 3.032 359 W HA 0.910 5.600 4.660 0.050 0.000 0.341 359 W C -1.672 174.679 176.519 -0.280 0.000 1.202 359 W CA -0.807 56.350 57.345 -0.313 0.000 1.132 359 W CB 1.438 30.750 29.460 -0.247 0.000 1.465 359 W HN 0.913 nan 8.180 nan 0.000 0.576 360 A N 0.938 123.635 122.820 -0.206 0.000 2.606 360 A HA 0.976 5.320 4.320 0.041 0.000 0.293 360 A C -1.539 175.993 177.584 -0.088 0.000 1.082 360 A CA -0.475 51.446 52.037 -0.194 0.000 0.685 360 A CB 1.128 19.960 19.000 -0.281 0.000 1.284 360 A HN 1.942 nan 8.150 nan 0.000 0.408 361 A N 0.131 122.949 122.820 -0.004 0.000 2.587 361 A HA 0.973 5.318 4.320 0.041 0.000 0.293 361 A C -0.373 177.220 177.584 0.014 0.000 1.087 361 A CA 0.162 52.242 52.037 0.071 0.000 0.692 361 A CB 1.320 20.431 19.000 0.184 0.000 1.291 361 A HN 2.495 nan 8.150 nan 0.000 0.407 362 S N 0.058 115.769 115.700 0.019 0.000 2.607 362 S HA 0.756 5.251 4.470 0.041 0.000 0.273 362 S C -2.601 172.002 174.600 0.005 0.000 1.148 362 S CA -0.946 57.252 58.200 -0.003 0.000 0.833 362 S CB 1.737 64.924 63.200 -0.022 0.000 1.130 362 S HN 0.468 nan 8.310 nan 0.000 0.470 363 P HA 0.039 nan 4.420 nan 0.000 0.234 363 P C 0.083 177.382 177.300 -0.002 0.000 1.162 363 P CA 1.073 64.171 63.100 -0.003 0.000 0.759 363 P CB -0.098 31.599 31.700 -0.006 0.000 0.813 364 K N 0.002 120.402 120.400 0.000 0.000 3.147 364 K HA 0.242 4.586 4.320 0.041 0.000 0.190 364 K C -1.002 175.602 176.600 0.006 0.000 1.094 364 K CA -0.282 56.006 56.287 0.002 0.000 1.024 364 K CB 0.158 32.656 32.500 -0.003 0.000 0.700 364 K HN 0.096 nan 8.250 nan 0.000 0.424 365 S N -1.444 114.269 115.700 0.022 0.000 2.683 365 S HA 0.613 5.108 4.470 0.041 0.000 0.278 365 S C -1.862 172.802 174.600 0.106 0.000 1.059 365 S CA -0.999 57.221 58.200 0.035 0.000 0.847 365 S CB 0.596 63.786 63.200 -0.017 0.000 1.078 365 S HN 0.157 nan 8.310 nan 0.000 0.456 366 F N 1.023 120.927 119.950 -0.077 0.000 2.581 366 F HA 0.760 5.307 4.527 0.033 0.000 0.311 366 F C -1.175 174.581 175.800 -0.073 0.000 1.113 366 F CA 0.100 58.060 58.000 -0.066 0.000 0.935 366 F CB 2.255 41.219 39.000 -0.059 0.000 1.232 366 F HN 0.870 nan 8.300 nan 0.000 0.445 367 T N 6.646 120.676 114.554 -0.872 0.000 2.916 367 T HA 0.556 4.930 4.350 0.041 0.000 0.298 367 T C -1.402 172.813 174.700 -0.809 0.000 1.031 367 T CA -0.553 61.132 62.100 -0.691 0.000 0.993 367 T CB 1.833 70.376 68.868 -0.543 0.000 1.045 367 T HN 0.637 nan 8.240 nan 0.000 0.454 368 L N 2.672 123.582 121.223 -0.521 0.000 2.325 368 L HA 0.545 4.910 4.340 0.041 0.000 0.281 368 L C -1.062 175.562 176.870 -0.409 0.000 1.004 368 L CA -0.749 53.789 54.840 -0.503 0.000 0.823 368 L CB 1.534 43.268 42.059 -0.543 0.000 1.236 368 L HN 0.629 nan 8.230 nan 0.000 0.415 369 D N 2.573 122.787 120.400 -0.310 0.000 2.414 369 D HA 0.233 4.898 4.640 0.041 0.000 0.232 369 D C 0.230 176.373 176.300 -0.262 0.000 1.070 369 D CA -0.217 53.739 54.000 -0.074 0.000 0.839 369 D CB 0.911 41.858 40.800 0.245 0.000 1.079 369 D HN 0.234 nan 8.370 nan 0.000 0.521 370 F N 2.188 122.115 119.950 -0.037 0.000 2.473 370 F HA 0.256 4.801 4.527 0.031 0.000 0.294 370 F C 2.150 177.948 175.800 -0.004 0.000 1.103 370 F CA 0.740 58.713 58.000 -0.046 0.000 1.442 370 F CB 0.136 39.067 39.000 -0.115 0.000 1.097 370 F HN 0.652 nan 8.300 nan 0.000 0.547 371 G N 0.959 109.850 108.800 0.152 0.000 2.207 371 G HA2 -0.235 3.750 3.960 0.041 0.000 0.216 371 G HA3 -0.235 3.750 3.960 0.041 0.000 0.216 371 G C -0.658 174.311 174.900 0.116 0.000 1.053 371 G CA -0.037 45.116 45.100 0.088 0.000 0.764 371 G HN 0.346 nan 8.290 nan 0.000 0.495 372 D N -0.658 119.830 120.400 0.147 0.000 2.454 372 D HA 0.457 5.122 4.640 0.041 0.000 0.225 372 D C 1.163 177.564 176.300 0.169 0.000 1.081 372 D CA -0.808 53.284 54.000 0.153 0.000 0.864 372 D CB 0.225 41.127 40.800 0.170 0.000 1.040 372 D HN 0.277 nan 8.370 nan 0.000 0.517 373 Y N 2.966 123.269 120.300 0.005 0.000 1.925 373 Y HA -0.415 4.158 4.550 0.040 0.000 0.228 373 Y C 2.171 178.066 175.900 -0.010 0.000 1.066 373 Y CA 1.749 59.839 58.100 -0.017 0.000 1.030 373 Y CB 0.059 38.513 38.460 -0.010 0.000 0.921 373 Y HN 0.480 nan 8.280 nan 0.000 0.510 374 Q N 0.079 119.829 119.800 -0.083 0.000 2.103 374 Q HA -0.322 4.043 4.340 0.041 0.000 0.213 374 Q C 1.776 177.725 176.000 -0.085 0.000 1.008 374 Q CA 2.521 58.207 55.803 -0.195 0.000 0.879 374 Q CB -0.231 28.456 28.738 -0.084 0.000 0.946 374 Q HN 0.571 nan 8.270 nan 0.000 0.413 375 D N -1.438 118.979 120.400 0.028 0.000 2.117 375 D HA -0.022 4.643 4.640 0.041 0.000 0.198 375 D C 1.223 177.565 176.300 0.070 0.000 0.982 375 D CA 1.317 55.371 54.000 0.091 0.000 0.828 375 D CB -0.143 40.774 40.800 0.195 0.000 0.967 375 D HN 0.492 nan 8.370 nan 0.000 0.464 376 G N -0.238 108.578 108.800 0.027 0.000 2.554 376 G HA2 -0.268 3.716 3.960 0.041 0.000 0.253 376 G HA3 -0.268 3.716 3.960 0.041 0.000 0.253 376 G C -0.582 174.286 174.900 -0.054 0.000 1.172 376 G CA -0.025 45.028 45.100 -0.077 0.000 0.950 376 G HN 0.189 nan 8.290 nan 0.000 0.557 377 Y N -0.585 119.741 120.300 0.044 0.000 2.568 377 Y HA 0.692 5.265 4.550 0.038 0.000 0.327 377 Y C 0.021 175.957 175.900 0.060 0.000 1.163 377 Y CA -0.670 57.428 58.100 -0.003 0.000 1.219 377 Y CB 1.517 39.943 38.460 -0.057 0.000 1.308 377 Y HN 0.676 nan 8.280 nan 0.000 0.503 378 Y N 0.817 121.157 120.300 0.065 0.000 2.646 378 Y HA 0.558 5.134 4.550 0.043 0.000 0.334 378 Y C -0.803 175.086 175.900 -0.018 0.000 1.004 378 Y CA -0.502 57.622 58.100 0.040 0.000 1.301 378 Y CB 0.549 38.985 38.460 -0.040 0.000 1.093 378 Y HN 0.491 nan 8.280 nan 0.000 0.530 379 S N 4.157 119.674 115.700 -0.305 0.000 2.565 379 S HA 0.830 5.325 4.470 0.041 0.000 0.290 379 S C -0.759 173.632 174.600 -0.348 0.000 1.150 379 S CA -0.399 57.632 58.200 -0.282 0.000 1.058 379 S CB 1.298 64.391 63.200 -0.180 0.000 1.032 379 S HN 0.682 nan 8.310 nan 0.000 0.510 380 V N 0.712 120.525 119.914 -0.169 0.000 3.206 380 V HA 0.625 4.770 4.120 0.041 0.000 0.305 380 V C -1.209 174.887 176.094 0.003 0.000 1.257 380 V CA -1.051 61.194 62.300 -0.092 0.000 1.057 380 V CB 1.952 33.765 31.823 -0.017 0.000 1.075 380 V HN 0.659 nan 8.190 nan 0.000 0.443 381 Q N 1.543 121.351 119.800 0.013 0.000 2.349 381 Q HA 0.610 4.975 4.340 0.041 0.000 0.254 381 Q C -0.764 175.260 176.000 0.039 0.000 0.980 381 Q CA 0.439 56.255 55.803 0.022 0.000 0.924 381 Q CB 0.955 29.703 28.738 0.016 0.000 1.209 381 Q HN 1.142 nan 8.270 nan 0.000 0.445 382 T N 1.371 115.946 114.554 0.035 0.000 2.932 382 T HA 0.331 4.706 4.350 0.041 0.000 0.318 382 T C 0.512 175.212 174.700 0.001 0.000 1.265 382 T CA 0.078 62.189 62.100 0.019 0.000 1.036 382 T CB 1.196 70.060 68.868 -0.007 0.000 1.209 382 T HN 0.563 nan 8.240 nan 0.000 0.484 383 T N 0.170 114.720 114.554 -0.006 0.000 3.044 383 T HA 0.283 4.658 4.350 0.041 0.000 0.250 383 T C 0.897 175.575 174.700 -0.036 0.000 1.081 383 T CA 0.225 62.319 62.100 -0.010 0.000 1.040 383 T CB -0.010 68.861 68.868 0.004 0.000 0.962 383 T HN 0.678 nan 8.240 nan 0.000 0.506 384 E N 1.017 121.169 120.200 -0.080 0.000 2.463 384 E HA 0.265 4.640 4.350 0.041 0.000 0.193 384 E C 2.096 178.523 176.600 -0.289 0.000 1.041 384 E CA -0.094 56.203 56.400 -0.172 0.000 0.879 384 E CB -0.110 29.473 29.700 -0.195 0.000 0.997 384 E HN 0.609 nan 8.360 nan 0.000 0.478 385 G N 1.721 110.421 108.800 -0.166 0.000 2.545 385 G HA2 -0.347 3.638 3.960 0.041 0.000 0.222 385 G HA3 -0.347 3.638 3.960 0.041 0.000 0.222 385 G C 1.421 176.284 174.900 -0.062 0.000 1.126 385 G CA 0.752 45.806 45.100 -0.078 0.000 0.754 385 G HN 0.262 nan 8.290 nan 0.000 0.583 386 E N -0.627 119.529 120.200 -0.073 0.000 2.371 386 E HA -0.034 4.341 4.350 0.041 0.000 0.194 386 E C 2.500 179.038 176.600 -0.102 0.000 1.012 386 E CA 0.380 56.755 56.400 -0.043 0.000 0.860 386 E CB 0.202 29.890 29.700 -0.020 0.000 0.811 386 E HN 0.418 nan 8.360 nan 0.000 0.502 387 Q N -0.074 119.608 119.800 -0.196 0.000 2.165 387 Q HA 0.073 4.438 4.340 0.041 0.000 0.197 387 Q C 1.991 177.768 176.000 -0.370 0.000 0.952 387 Q CA 0.705 56.382 55.803 -0.209 0.000 0.848 387 Q CB 0.068 28.723 28.738 -0.138 0.000 0.931 387 Q HN 0.280 nan 8.270 nan 0.000 0.470 388 I N 0.375 120.523 120.570 -0.705 0.000 2.493 388 I HA -0.192 4.002 4.170 0.041 0.000 0.254 388 I C 1.949 177.740 176.117 -0.543 0.000 1.160 388 I CA 0.924 61.671 61.300 -0.922 0.000 1.445 388 I CB -0.304 36.796 38.000 -1.500 0.000 1.086 388 I HN 0.131 nan 8.210 nan 0.000 0.433 389 A N 0.262 122.914 122.820 -0.280 0.000 1.930 389 A HA -0.153 4.191 4.320 0.041 0.000 0.215 389 A C 2.289 179.757 177.584 -0.194 0.000 1.176 389 A CA 0.987 52.977 52.037 -0.078 0.000 0.632 389 A CB -0.341 18.790 19.000 0.218 0.000 0.819 389 A HN 0.391 nan 8.150 nan 0.000 0.445 390 Q N -0.931 118.775 119.800 -0.156 0.000 2.016 390 Q HA -0.138 4.227 4.340 0.041 0.000 0.200 390 Q C 2.060 177.913 176.000 -0.245 0.000 0.978 390 Q CA 1.365 57.087 55.803 -0.134 0.000 0.833 390 Q CB -0.361 28.323 28.738 -0.090 0.000 0.895 390 Q HN 0.551 nan 8.270 nan 0.000 0.427 391 L N 1.148 122.178 121.223 -0.320 0.000 1.934 391 L HA -0.263 4.102 4.340 0.041 0.000 0.227 391 L C 2.127 178.591 176.870 -0.676 0.000 1.084 391 L CA 1.801 56.336 54.840 -0.508 0.000 0.790 391 L CB -0.844 40.937 42.059 -0.464 0.000 0.896 391 L HN 0.239 nan 8.230 nan 0.000 0.437 392 I N -0.421 119.775 120.570 -0.623 0.000 2.141 392 I HA -0.475 3.719 4.170 0.041 0.000 0.243 392 I C 2.579 178.373 176.117 -0.539 0.000 1.035 392 I CA 1.887 62.845 61.300 -0.569 0.000 1.302 392 I CB -0.854 36.738 38.000 -0.680 0.000 1.006 392 I HN 0.553 nan 8.210 nan 0.000 0.413 393 A N 0.799 123.242 122.820 -0.628 0.000 1.873 393 A HA -0.224 4.121 4.320 0.041 0.000 0.218 393 A C 2.461 179.986 177.584 -0.099 0.000 1.193 393 A CA 2.378 54.220 52.037 -0.325 0.000 0.629 393 A CB -1.672 17.303 19.000 -0.042 0.000 0.826 393 A HN 0.523 nan 8.150 nan 0.000 0.447 394 G N -1.732 107.003 108.800 -0.108 0.000 2.476 394 G HA2 -0.264 3.720 3.960 0.041 0.000 0.218 394 G HA3 -0.264 3.720 3.960 0.041 0.000 0.218 394 G C 1.567 176.560 174.900 0.154 0.000 1.164 394 G CA 1.175 46.284 45.100 0.015 0.000 0.768 394 G HN 0.671 nan 8.290 nan 0.000 0.560 395 Y N 0.374 120.629 120.300 -0.076 0.000 2.114 395 Y HA -0.114 4.442 4.550 0.010 0.000 0.284 395 Y C 2.965 178.841 175.900 -0.039 0.000 1.143 395 Y CA 0.491 58.556 58.100 -0.058 0.000 1.135 395 Y CB -0.213 38.202 38.460 -0.074 0.000 0.980 395 Y HN 0.093 nan 8.280 nan 0.000 0.499 396 I N 0.394 121.036 120.570 0.119 0.000 2.113 396 I HA -0.377 3.817 4.170 0.041 0.000 0.242 396 I C 1.563 177.738 176.117 0.098 0.000 1.064 396 I CA 1.565 62.917 61.300 0.086 0.000 1.320 396 I CB -0.536 37.495 38.000 0.052 0.000 1.028 396 I HN 0.311 nan 8.210 nan 0.000 0.406 397 D N 0.521 120.980 120.400 0.099 0.000 2.392 397 D HA -0.033 4.631 4.640 0.041 0.000 0.228 397 D C 1.996 178.338 176.300 0.069 0.000 1.003 397 D CA 0.872 54.926 54.000 0.090 0.000 0.917 397 D CB 0.234 41.090 40.800 0.092 0.000 0.890 397 D HN 0.461 nan 8.370 nan 0.000 0.532 398 I N 0.500 121.111 120.570 0.068 0.000 2.867 398 I HA -0.083 4.111 4.170 0.041 0.000 0.265 398 I C 1.135 177.270 176.117 0.030 0.000 1.162 398 I CA 0.346 61.671 61.300 0.043 0.000 1.471 398 I CB 0.296 38.314 38.000 0.030 0.000 1.123 398 I HN -0.082 nan 8.210 nan 0.000 0.440 399 I N -0.012 120.582 120.570 0.040 0.000 3.595 399 I HA 0.371 4.566 4.170 0.041 0.000 0.336 399 I C 0.231 176.377 176.117 0.048 0.000 1.402 399 I CA -0.568 60.753 61.300 0.035 0.000 1.223 399 I CB -0.880 37.141 38.000 0.035 0.000 1.455 399 I HN -0.039 nan 8.210 nan 0.000 0.456 400 L N 0.000 121.250 121.223 0.046 0.000 2.949 400 L HA 0.000 4.365 4.340 0.041 0.000 0.249 400 L CA 0.000 54.869 54.840 0.048 0.000 0.813 400 L CB 0.000 42.083 42.059 0.039 0.000 0.961 400 L HN 0.000 nan 8.230 nan 0.000 0.502