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 2hkl_1_A DATA FIRST_RESID 217 DATA SEQUENCE KEQLASMNAI ANVKATYSIN GETFQIPSSD IMSWLTYNDG KVDLDTEQVR DATA SEQUENCE QYVTDLGTKY NTSTNDTKFK STKRGEVTVP VGTYSWTIQT DSETEALKKA DATA SEQUENCE ILAGQDFTRS PIVQGGTTAD HPLIEDTYIE VDLENQHMWY YKDGKVALET DATA SEQUENCE DIVSGKPTTP TPAGVFYVWN KEEDATLKGT NXXGTPYESP VNYWMPIDWT DATA SEQUENCE GVGIHDSDWQ PEYGGDLWKT RGSHGSINTP PSVMKELFGM VEKGTPVLVF 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 217 K HA 0.000 nan 4.320 nan 0.000 0.191 217 K C 0.000 176.608 176.600 0.014 0.000 0.988 217 K CA 0.000 56.298 56.287 0.019 0.000 0.838 217 K CB 0.000 32.533 32.500 0.055 0.000 1.064 218 E N 1.070 121.286 120.200 0.027 0.000 2.476 218 E HA 0.078 4.427 4.350 -0.002 0.000 0.191 218 E C 0.924 177.544 176.600 0.034 0.000 1.064 218 E CA 0.322 56.735 56.400 0.022 0.000 0.866 218 E CB 0.399 30.112 29.700 0.021 0.000 0.952 218 E HN 0.279 nan 8.360 nan 0.000 0.492 219 Q N -0.227 119.606 119.800 0.054 0.000 2.187 219 Q HA 0.014 4.353 4.340 -0.002 0.000 0.199 219 Q C 1.755 177.786 176.000 0.052 0.000 0.957 219 Q CA 0.645 56.503 55.803 0.091 0.000 0.857 219 Q CB 0.115 28.978 28.738 0.208 0.000 0.929 219 Q HN 0.335 nan 8.270 nan 0.000 0.453 220 L N 0.247 121.466 121.223 -0.006 0.000 2.046 220 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 220 L C 2.499 179.362 176.870 -0.011 0.000 1.077 220 L CA 1.028 55.844 54.840 -0.039 0.000 0.747 220 L CB -0.571 41.445 42.059 -0.071 0.000 0.896 220 L HN 0.203 nan 8.230 nan 0.000 0.432 221 A N -0.844 121.975 122.820 -0.002 0.000 1.933 221 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 221 A C 2.552 180.144 177.584 0.012 0.000 1.175 221 A CA 2.046 54.084 52.037 0.002 0.000 0.628 221 A CB -0.677 18.325 19.000 0.004 0.000 0.814 221 A HN 0.387 nan 8.150 nan 0.000 0.444 222 S N -0.678 115.037 115.700 0.025 0.000 2.348 222 S HA -0.192 4.277 4.470 -0.002 0.000 0.221 222 S C 2.134 176.758 174.600 0.040 0.000 1.033 222 S CA 1.826 60.047 58.200 0.036 0.000 1.010 222 S CB -0.452 62.779 63.200 0.051 0.000 0.891 222 S HN 0.534 nan 8.310 nan 0.000 0.442 223 M N 1.625 121.253 119.600 0.046 0.000 2.144 223 M HA -0.140 4.339 4.480 -0.002 0.000 0.260 223 M C 2.353 178.667 176.300 0.024 0.000 1.067 223 M CA 1.653 56.981 55.300 0.047 0.000 1.095 223 M CB -0.641 31.986 32.600 0.045 0.000 1.365 223 M HN 0.490 nan 8.290 nan 0.000 0.406 224 N N 0.658 119.364 118.700 0.009 0.000 2.142 224 N HA -0.109 4.630 4.740 -0.002 0.000 0.186 224 N C 1.659 177.169 175.510 0.001 0.000 1.023 224 N CA 1.559 54.608 53.050 -0.001 0.000 0.852 224 N CB 0.059 38.541 38.487 -0.008 0.000 0.998 224 N HN 0.308 nan 8.380 nan 0.000 0.424 225 A N 1.918 124.743 122.820 0.008 0.000 1.851 225 A HA -0.131 4.188 4.320 -0.002 0.000 0.216 225 A C 2.400 179.992 177.584 0.014 0.000 1.195 225 A CA 1.330 53.373 52.037 0.010 0.000 0.622 225 A CB -0.906 18.105 19.000 0.017 0.000 0.831 225 A HN 0.358 nan 8.150 nan 0.000 0.444 226 I N -0.140 120.447 120.570 0.029 0.000 2.118 226 I HA -0.352 3.817 4.170 -0.002 0.000 0.241 226 I C 2.961 179.089 176.117 0.018 0.000 1.070 226 I CA 1.306 62.630 61.300 0.041 0.000 1.327 226 I CB -0.483 37.553 38.000 0.060 0.000 1.034 226 I HN 0.379 nan 8.210 nan 0.000 0.405 227 A N 0.506 123.329 122.820 0.005 0.000 2.032 227 A HA -0.210 4.109 4.320 -0.002 0.000 0.221 227 A C 1.812 179.371 177.584 -0.042 0.000 1.165 227 A CA 1.893 53.916 52.037 -0.023 0.000 0.645 227 A CB -0.592 18.395 19.000 -0.022 0.000 0.807 227 A HN 0.517 nan 8.150 nan 0.000 0.453 228 N N -0.603 118.079 118.700 -0.030 0.000 2.230 228 N HA 0.119 4.858 4.740 -0.002 0.000 0.202 228 N C -0.011 175.471 175.510 -0.047 0.000 1.119 228 N CA 0.020 53.046 53.050 -0.040 0.000 0.851 228 N CB 0.639 39.108 38.487 -0.030 0.000 0.990 228 N HN 0.262 nan 8.380 nan 0.000 0.497 229 V N 1.511 121.401 119.914 -0.041 0.000 2.843 229 V HA 0.018 4.137 4.120 -0.002 0.000 0.305 229 V C 0.195 176.210 176.094 -0.131 0.000 1.065 229 V CA 0.094 62.360 62.300 -0.056 0.000 1.116 229 V CB 0.675 32.502 31.823 0.007 0.000 0.968 229 V HN 0.046 nan 8.190 nan 0.000 0.487 230 K N 5.620 125.904 120.400 -0.195 0.000 2.357 230 K HA 0.549 4.868 4.320 -0.002 0.000 0.251 230 K C -0.273 176.014 176.600 -0.521 0.000 1.069 230 K CA -0.125 56.008 56.287 -0.257 0.000 0.994 230 K CB 1.183 33.570 32.500 -0.188 0.000 1.411 230 K HN 0.749 nan 8.250 nan 0.000 0.450 231 A N 2.636 125.105 122.820 -0.586 0.000 2.343 231 A HA 0.234 4.553 4.320 -0.002 0.000 0.305 231 A C -0.169 177.032 177.584 -0.640 0.000 1.308 231 A CA -0.181 51.221 52.037 -1.058 0.000 0.949 231 A CB 0.097 18.822 19.000 -0.458 0.000 1.148 231 A HN 0.477 nan 8.150 nan 0.000 0.545 232 T N 2.818 116.944 114.554 -0.714 0.000 2.797 232 T HA 0.493 4.842 4.350 -0.002 0.000 0.279 232 T C -0.938 173.519 174.700 -0.404 0.000 0.991 232 T CA 0.051 61.916 62.100 -0.392 0.000 0.979 232 T CB 0.477 69.179 68.868 -0.278 0.000 0.943 232 T HN 0.429 nan 8.240 nan 0.000 0.444 233 Y N 1.315 121.331 120.300 -0.473 0.000 2.387 233 Y HA 0.543 5.091 4.550 -0.002 0.000 0.330 233 Y C 0.640 176.165 175.900 -0.625 0.000 1.133 233 Y CA -0.781 56.970 58.100 -0.580 0.000 1.152 233 Y CB 1.947 39.853 38.460 -0.923 0.000 1.215 233 Y HN 0.557 nan 8.280 nan 0.000 0.466 234 S N 4.724 120.329 115.700 -0.159 0.000 2.733 234 S HA 0.665 5.134 4.470 -0.002 0.000 0.307 234 S C -1.227 173.264 174.600 -0.181 0.000 1.127 234 S CA -0.453 57.647 58.200 -0.166 0.000 1.097 234 S CB -0.455 62.687 63.200 -0.097 0.000 1.003 234 S HN 0.524 nan 8.310 nan 0.000 0.477 235 I N 4.302 124.733 120.570 -0.232 0.000 2.447 235 I HA 0.398 4.567 4.170 -0.002 0.000 0.287 235 I C 0.222 176.302 176.117 -0.061 0.000 1.023 235 I CA -0.806 60.335 61.300 -0.265 0.000 1.083 235 I CB 1.703 39.372 38.000 -0.552 0.000 1.245 235 I HN 0.628 nan 8.210 nan 0.000 0.434 236 N N 4.759 123.469 118.700 0.018 0.000 2.716 236 N HA -0.214 4.525 4.740 -0.002 0.000 0.250 236 N C 0.909 176.490 175.510 0.119 0.000 1.033 236 N CA 1.434 54.593 53.050 0.181 0.000 0.727 236 N CB -0.623 38.099 38.487 0.392 0.000 0.950 236 N HN 1.168 nan 8.380 nan 0.000 0.541 237 G N -1.722 107.110 108.800 0.054 0.000 2.234 237 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.260 237 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.260 237 G C -0.232 174.709 174.900 0.069 0.000 0.987 237 G CA 0.615 45.756 45.100 0.068 0.000 0.625 237 G HN 0.526 nan 8.290 nan 0.000 0.532 238 E N 1.206 121.461 120.200 0.091 0.000 2.283 238 E HA 0.528 4.877 4.350 -0.002 0.000 0.278 238 E C -0.216 176.424 176.600 0.068 0.000 1.027 238 E CA 0.179 56.663 56.400 0.141 0.000 0.843 238 E CB 1.322 31.197 29.700 0.292 0.000 1.062 238 E HN 0.214 nan 8.360 nan 0.000 0.401 239 T N 3.364 117.973 114.554 0.093 0.000 2.841 239 T HA 0.659 5.008 4.350 -0.002 0.000 0.283 239 T C -0.551 174.228 174.700 0.132 0.000 1.000 239 T CA -0.677 61.419 62.100 -0.007 0.000 0.977 239 T CB 0.320 69.181 68.868 -0.011 0.000 0.979 239 T HN 0.403 nan 8.240 nan 0.000 0.446 240 F N -0.133 119.861 119.950 0.073 0.000 2.719 240 F HA 0.665 5.190 4.527 -0.003 0.000 0.309 240 F C -1.191 174.661 175.800 0.087 0.000 1.138 240 F CA -1.322 56.729 58.000 0.086 0.000 0.943 240 F CB 1.660 40.736 39.000 0.126 0.000 1.304 240 F HN 0.513 nan 8.300 nan 0.000 0.445 241 Q N 2.209 122.219 119.800 0.350 0.000 2.266 241 Q HA 0.641 4.980 4.340 -0.002 0.000 0.261 241 Q C -1.054 175.136 176.000 0.316 0.000 0.985 241 Q CA -0.953 54.961 55.803 0.184 0.000 0.873 241 Q CB 1.941 30.703 28.738 0.039 0.000 1.306 241 Q HN 0.799 nan 8.270 nan 0.000 0.447 242 I N 4.906 125.604 120.570 0.214 0.000 2.556 242 I HA 0.168 4.337 4.170 -0.002 0.000 0.284 242 I C -1.964 174.149 176.117 -0.007 0.000 1.114 242 I CA -1.989 59.416 61.300 0.176 0.000 1.418 242 I CB 0.693 38.718 38.000 0.042 0.000 1.394 242 I HN 0.501 nan 8.210 nan 0.000 0.552 243 P HA 0.048 nan 4.420 nan 0.000 0.263 243 P C 0.458 177.642 177.300 -0.192 0.000 1.195 243 P CA 0.212 63.260 63.100 -0.088 0.000 0.762 243 P CB 0.676 32.338 31.700 -0.064 0.000 0.799 244 S N 2.114 117.724 115.700 -0.149 0.000 2.374 244 S HA -0.202 4.267 4.470 -0.002 0.000 0.227 244 S C 1.948 176.420 174.600 -0.214 0.000 1.037 244 S CA 2.039 60.138 58.200 -0.168 0.000 1.024 244 S CB -0.808 62.326 63.200 -0.110 0.000 0.861 244 S HN 0.701 nan 8.310 nan 0.000 0.456 245 S N 2.008 117.599 115.700 -0.182 0.000 2.383 245 S HA -0.199 4.270 4.470 -0.002 0.000 0.229 245 S C 1.425 175.838 174.600 -0.311 0.000 1.030 245 S CA 1.367 59.457 58.200 -0.184 0.000 1.002 245 S CB -0.566 62.561 63.200 -0.120 0.000 0.829 245 S HN 0.393 nan 8.310 nan 0.000 0.467 246 D N 1.760 121.888 120.400 -0.454 0.000 2.097 246 D HA 0.033 4.672 4.640 -0.002 0.000 0.197 246 D C 2.024 177.459 176.300 -1.442 0.000 0.984 246 D CA 1.227 54.699 54.000 -0.879 0.000 0.826 246 D CB -0.331 39.910 40.800 -0.930 0.000 0.973 246 D HN 0.432 nan 8.370 nan 0.000 0.460 247 I N 0.760 120.697 120.570 -1.055 0.000 2.163 247 I HA -0.272 3.897 4.170 -0.002 0.000 0.243 247 I C 2.584 178.507 176.117 -0.323 0.000 1.085 247 I CA 0.897 61.795 61.300 -0.668 0.000 1.347 247 I CB -0.224 37.594 38.000 -0.303 0.000 1.044 247 I HN -0.016 nan 8.210 nan 0.000 0.408 248 M N -0.313 119.128 119.600 -0.265 0.000 2.159 248 M HA -0.206 4.273 4.480 -0.002 0.000 0.263 248 M C 2.521 178.763 176.300 -0.097 0.000 1.063 248 M CA 1.677 56.900 55.300 -0.128 0.000 1.110 248 M CB -0.476 32.059 32.600 -0.109 0.000 1.374 248 M HN 0.208 nan 8.290 nan 0.000 0.411 249 S N -0.496 115.089 115.700 -0.191 0.000 2.423 249 S HA -0.116 4.353 4.470 -0.002 0.000 0.231 249 S C 1.367 176.038 174.600 0.119 0.000 1.014 249 S CA 0.835 58.990 58.200 -0.074 0.000 0.965 249 S CB -0.135 62.989 63.200 -0.128 0.000 0.785 249 S HN 0.568 nan 8.310 nan 0.000 0.495 250 W N 1.326 122.628 121.300 0.004 0.000 2.812 250 W HA 0.427 5.086 4.660 -0.002 0.000 0.263 250 W C 0.719 177.249 176.519 0.017 0.000 1.284 250 W CA -1.068 56.282 57.345 0.009 0.000 1.430 250 W CB -1.262 28.197 29.460 -0.002 0.000 1.088 250 W HN 0.186 nan 8.180 nan 0.000 0.623 251 L N 1.536 122.884 121.223 0.210 0.000 2.573 251 L HA -0.028 4.311 4.340 -0.002 0.000 0.290 251 L C 0.476 177.429 176.870 0.138 0.000 1.247 251 L CA 1.393 56.321 54.840 0.147 0.000 0.876 251 L CB 0.207 42.321 42.059 0.092 0.000 1.123 251 L HN -0.231 nan 8.230 nan 0.000 0.505 252 T N 2.631 117.264 114.554 0.132 0.000 2.993 252 T HA 0.400 4.749 4.350 -0.002 0.000 0.312 252 T C -1.749 173.040 174.700 0.148 0.000 1.115 252 T CA -0.427 61.745 62.100 0.120 0.000 1.027 252 T CB 1.085 70.000 68.868 0.078 0.000 1.116 252 T HN 0.365 nan 8.240 nan 0.000 0.464 253 Y N 4.084 124.401 120.300 0.029 0.000 2.331 253 Y HA 0.586 5.135 4.550 -0.002 0.000 0.326 253 Y C -0.884 175.027 175.900 0.017 0.000 1.020 253 Y CA -0.716 57.397 58.100 0.021 0.000 1.136 253 Y CB 0.979 39.450 38.460 0.018 0.000 1.157 253 Y HN 0.570 nan 8.280 nan 0.000 0.444 254 N N 5.018 123.524 118.700 -0.324 0.000 2.308 254 N HA 0.166 4.905 4.740 -0.002 0.000 0.283 254 N C -1.707 173.637 175.510 -0.278 0.000 1.105 254 N CA -0.623 52.327 53.050 -0.167 0.000 0.840 254 N CB 2.049 40.493 38.487 -0.071 0.000 1.633 254 N HN 0.731 nan 8.380 nan 0.000 0.476 255 D N 1.213 121.529 120.400 -0.140 0.000 2.704 255 D HA -0.171 4.468 4.640 -0.002 0.000 0.232 255 D C 0.973 177.157 176.300 -0.194 0.000 1.183 255 D CA 1.622 55.554 54.000 -0.112 0.000 0.647 255 D CB -1.019 39.732 40.800 -0.082 0.000 1.013 255 D HN 1.045 nan 8.370 nan 0.000 0.415 256 G N 0.048 108.684 108.800 -0.273 0.000 2.212 256 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.267 256 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.267 256 G C 0.207 174.842 174.900 -0.442 0.000 1.002 256 G CA 1.068 46.015 45.100 -0.256 0.000 0.729 256 G HN 0.513 nan 8.290 nan 0.000 0.517 257 K N -0.342 119.651 120.400 -0.678 0.000 2.292 257 K HA 0.595 4.914 4.320 -0.002 0.000 0.257 257 K C -0.129 176.218 176.600 -0.422 0.000 0.940 257 K CA -0.964 55.081 56.287 -0.403 0.000 0.811 257 K CB 2.886 35.251 32.500 -0.226 0.000 1.120 257 K HN 0.010 nan 8.250 nan 0.000 0.428 258 V N 2.410 122.236 119.914 -0.147 0.000 2.509 258 V HA 0.295 4.414 4.120 -0.002 0.000 0.284 258 V C -0.213 175.879 176.094 -0.003 0.000 1.047 258 V CA -0.112 62.192 62.300 0.007 0.000 0.952 258 V CB 1.295 33.181 31.823 0.105 0.000 0.988 258 V HN 0.854 nan 8.190 nan 0.000 0.469 259 D N 2.353 122.768 120.400 0.026 0.000 2.851 259 D HA 0.583 5.222 4.640 -0.002 0.000 0.339 259 D C -1.531 174.806 176.300 0.061 0.000 1.347 259 D CA -0.449 53.566 54.000 0.024 0.000 0.888 259 D CB 1.292 42.085 40.800 -0.011 0.000 1.431 259 D HN 0.359 nan 8.370 nan 0.000 0.509 260 L N 0.744 121.997 121.223 0.050 0.000 2.354 260 L HA 0.395 4.734 4.340 -0.002 0.000 0.264 260 L C -0.630 176.254 176.870 0.024 0.000 1.008 260 L CA -1.016 53.873 54.840 0.082 0.000 0.819 260 L CB 1.860 43.973 42.059 0.090 0.000 1.339 260 L HN 0.402 nan 8.230 nan 0.000 0.420 261 D N 1.260 121.683 120.400 0.037 0.000 2.367 261 D HA 0.010 4.649 4.640 -0.002 0.000 0.255 261 D C 0.974 177.203 176.300 -0.117 0.000 1.300 261 D CA 0.129 54.120 54.000 -0.014 0.000 0.959 261 D CB 1.099 41.923 40.800 0.041 0.000 1.064 261 D HN 0.525 nan 8.370 nan 0.000 0.509 262 T N 3.197 117.695 114.554 -0.094 0.000 2.620 262 T HA -0.283 4.066 4.350 -0.002 0.000 0.267 262 T C 1.586 176.205 174.700 -0.135 0.000 1.044 262 T CA 1.811 63.841 62.100 -0.118 0.000 1.161 262 T CB -0.136 68.690 68.868 -0.070 0.000 0.862 262 T HN 0.628 nan 8.240 nan 0.000 0.438 263 E N 0.688 120.836 120.200 -0.087 0.000 2.065 263 E HA -0.276 4.073 4.350 -0.002 0.000 0.201 263 E C 2.336 178.878 176.600 -0.097 0.000 1.016 263 E CA 1.622 57.982 56.400 -0.067 0.000 0.818 263 E CB -0.117 29.566 29.700 -0.030 0.000 0.749 263 E HN 0.590 nan 8.360 nan 0.000 0.453 264 Q N -0.299 119.420 119.800 -0.135 0.000 2.046 264 Q HA -0.133 4.206 4.340 -0.002 0.000 0.200 264 Q C 2.368 178.112 176.000 -0.427 0.000 0.975 264 Q CA 1.658 57.361 55.803 -0.167 0.000 0.836 264 Q CB 0.092 28.787 28.738 -0.072 0.000 0.896 264 Q HN 0.225 nan 8.270 nan 0.000 0.428 265 V N 0.868 120.332 119.914 -0.750 0.000 2.407 265 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 265 V C 2.288 178.192 176.094 -0.316 0.000 1.055 265 V CA 1.922 63.681 62.300 -0.903 0.000 1.049 265 V CB -0.575 30.789 31.823 -0.765 0.000 0.662 265 V HN 0.317 nan 8.190 nan 0.000 0.455 266 R N -0.153 120.231 120.500 -0.193 0.000 2.092 266 R HA -0.228 4.111 4.340 -0.002 0.000 0.231 266 R C 2.395 178.683 176.300 -0.019 0.000 1.119 266 R CA 1.786 57.842 56.100 -0.074 0.000 0.970 266 R CB -0.178 30.086 30.300 -0.060 0.000 0.864 266 R HN 0.487 nan 8.270 nan 0.000 0.440 267 Q N -0.254 119.537 119.800 -0.015 0.000 2.084 267 Q HA -0.220 4.118 4.340 -0.002 0.000 0.202 267 Q C 1.653 177.711 176.000 0.096 0.000 0.978 267 Q CA 1.870 57.696 55.803 0.038 0.000 0.844 267 Q CB -0.593 28.177 28.738 0.055 0.000 0.898 267 Q HN 0.486 nan 8.270 nan 0.000 0.426 268 Y N -0.377 119.923 120.300 0.001 0.000 2.070 268 Y HA -0.225 4.324 4.550 -0.002 0.000 0.280 268 Y C 2.036 177.977 175.900 0.068 0.000 1.148 268 Y CA 2.000 60.158 58.100 0.095 0.000 1.125 268 Y CB -0.495 38.070 38.460 0.176 0.000 0.975 268 Y HN -0.005 nan 8.280 nan 0.000 0.492 269 V N -0.458 119.557 119.914 0.169 0.000 2.469 269 V HA -0.352 3.767 4.120 -0.002 0.000 0.251 269 V C 2.286 178.370 176.094 -0.015 0.000 1.064 269 V CA 2.392 64.727 62.300 0.058 0.000 1.066 269 V CB -1.107 30.769 31.823 0.088 0.000 0.667 269 V HN 0.510 nan 8.190 nan 0.000 0.461 270 T N -0.516 114.036 114.554 -0.002 0.000 2.746 270 T HA -0.176 4.173 4.350 -0.002 0.000 0.267 270 T C 1.661 176.342 174.700 -0.032 0.000 1.039 270 T CA 1.633 63.727 62.100 -0.009 0.000 1.142 270 T CB -0.351 68.516 68.868 -0.001 0.000 0.866 270 T HN 0.500 nan 8.240 nan 0.000 0.444 271 D N 1.195 121.559 120.400 -0.060 0.000 2.097 271 D HA -0.033 4.606 4.640 -0.002 0.000 0.195 271 D C 2.197 178.437 176.300 -0.100 0.000 0.989 271 D CA 0.728 54.672 54.000 -0.093 0.000 0.827 271 D CB -0.503 40.223 40.800 -0.123 0.000 0.966 271 D HN 0.307 nan 8.370 nan 0.000 0.456 272 L N 0.633 121.768 121.223 -0.148 0.000 2.021 272 L HA -0.188 4.151 4.340 -0.002 0.000 0.215 272 L C 2.585 179.536 176.870 0.134 0.000 1.074 272 L CA 1.695 56.528 54.840 -0.011 0.000 0.760 272 L CB -0.850 41.108 42.059 -0.167 0.000 0.889 272 L HN 0.123 nan 8.230 nan 0.000 0.433 273 G N -1.244 107.589 108.800 0.055 0.000 2.418 273 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.217 273 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.217 273 G C 1.548 176.470 174.900 0.036 0.000 1.158 273 G CA 1.182 46.333 45.100 0.085 0.000 0.771 273 G HN 0.303 nan 8.290 nan 0.000 0.545 274 T N 0.101 114.648 114.554 -0.012 0.000 2.788 274 T HA -0.070 4.279 4.350 -0.002 0.000 0.268 274 T C 2.232 176.873 174.700 -0.099 0.000 1.044 274 T CA 1.540 63.609 62.100 -0.052 0.000 1.139 274 T CB -0.065 68.769 68.868 -0.058 0.000 0.867 274 T HN 0.323 nan 8.240 nan 0.000 0.454 275 K N -0.748 119.577 120.400 -0.124 0.000 2.186 275 K HA 0.050 4.369 4.320 -0.002 0.000 0.202 275 K C 1.147 177.461 176.600 -0.478 0.000 1.052 275 K CA 0.854 56.945 56.287 -0.327 0.000 0.965 275 K CB 0.174 32.421 32.500 -0.422 0.000 0.746 275 K HN 0.422 nan 8.250 nan 0.000 0.457 276 Y N -0.386 119.898 120.300 -0.026 0.000 2.423 276 Y HA 0.212 4.761 4.550 -0.002 0.000 0.257 276 Y C -0.080 175.745 175.900 -0.126 0.000 1.087 276 Y CA -0.889 57.220 58.100 0.014 0.000 1.258 276 Y CB 0.345 38.919 38.460 0.191 0.000 1.237 276 Y HN -0.144 nan 8.280 nan 0.000 0.517 277 N N 1.611 120.319 118.700 0.013 0.000 2.315 277 N HA -0.071 4.667 4.740 -0.002 0.000 0.270 277 N C 1.158 176.356 175.510 -0.520 0.000 1.329 277 N CA 1.037 53.940 53.050 -0.244 0.000 0.860 277 N CB 0.806 39.247 38.487 -0.077 0.000 1.095 277 N HN 0.357 nan 8.380 nan 0.000 0.487 278 T N -2.203 111.712 114.554 -1.065 0.000 3.163 278 T HA -0.082 4.267 4.350 -0.002 0.000 0.260 278 T C 1.497 175.878 174.700 -0.532 0.000 1.156 278 T CA 0.661 62.258 62.100 -0.838 0.000 1.072 278 T CB -0.150 68.001 68.868 -1.194 0.000 0.937 278 T HN 0.409 nan 8.240 nan 0.000 0.528 279 S N 1.167 116.620 115.700 -0.411 0.000 2.503 279 S HA 0.033 4.502 4.470 -0.002 0.000 0.217 279 S C 1.705 176.209 174.600 -0.160 0.000 0.999 279 S CA 0.455 58.521 58.200 -0.224 0.000 0.914 279 S CB -0.376 62.746 63.200 -0.131 0.000 0.782 279 S HN 0.688 nan 8.310 nan 0.000 0.520 280 T N -1.855 112.594 114.554 -0.175 0.000 3.209 280 T HA 0.414 4.763 4.350 -0.002 0.000 0.295 280 T C -0.455 174.159 174.700 -0.142 0.000 0.977 280 T CA -0.647 61.377 62.100 -0.127 0.000 0.922 280 T CB -0.660 68.154 68.868 -0.090 0.000 1.152 280 T HN 0.266 nan 8.240 nan 0.000 0.527 281 N N 1.860 120.446 118.700 -0.189 0.000 2.410 281 N HA 0.396 5.135 4.740 -0.002 0.000 0.287 281 N C -1.476 173.921 175.510 -0.188 0.000 1.044 281 N CA -0.763 52.179 53.050 -0.180 0.000 0.881 281 N CB 1.467 39.836 38.487 -0.196 0.000 1.405 281 N HN 0.128 nan 8.380 nan 0.000 0.490 282 D N 0.843 121.154 120.400 -0.149 0.000 2.362 282 D HA 0.060 4.699 4.640 -0.002 0.000 0.238 282 D C 0.016 176.232 176.300 -0.141 0.000 1.212 282 D CA 0.620 54.534 54.000 -0.143 0.000 0.902 282 D CB 0.618 41.352 40.800 -0.110 0.000 1.180 282 D HN 0.283 nan 8.370 nan 0.000 0.445 283 T N 1.332 115.805 114.554 -0.135 0.000 2.770 283 T HA 0.214 4.563 4.350 -0.002 0.000 0.283 283 T C 0.262 174.918 174.700 -0.074 0.000 0.988 283 T CA -0.759 61.276 62.100 -0.109 0.000 0.957 283 T CB 0.934 69.730 68.868 -0.121 0.000 0.930 283 T HN 0.038 nan 8.240 nan 0.000 0.443 284 K N 2.655 123.020 120.400 -0.059 0.000 2.379 284 K HA 0.295 4.614 4.320 -0.002 0.000 0.284 284 K C -0.806 175.783 176.600 -0.018 0.000 1.044 284 K CA -0.152 56.101 56.287 -0.057 0.000 0.974 284 K CB 0.392 32.852 32.500 -0.067 0.000 0.962 284 K HN 0.444 nan 8.250 nan 0.000 0.474 285 F N 2.867 122.663 119.950 -0.256 0.000 2.507 285 F HA 0.258 4.785 4.527 -0.001 0.000 0.325 285 F C -0.546 175.052 175.800 -0.336 0.000 1.116 285 F CA -1.117 56.689 58.000 -0.323 0.000 0.930 285 F CB 1.247 39.998 39.000 -0.416 0.000 1.146 285 F HN 0.244 nan 8.300 nan 0.000 0.447 286 K N 5.232 124.985 120.400 -1.078 0.000 2.183 286 K HA 0.268 4.587 4.320 -0.002 0.000 0.272 286 K C 0.193 176.003 176.600 -1.316 0.000 1.113 286 K CA -0.329 55.415 56.287 -0.904 0.000 0.949 286 K CB 0.341 32.500 32.500 -0.568 0.000 1.365 286 K HN 0.715 nan 8.250 nan 0.000 0.420 287 S N 1.117 116.218 115.700 -0.997 0.000 2.617 287 S HA 0.051 4.520 4.470 -0.002 0.000 0.259 287 S C 1.137 175.494 174.600 -0.406 0.000 1.301 287 S CA -0.355 57.483 58.200 -0.604 0.000 0.984 287 S CB 1.114 64.197 63.200 -0.195 0.000 0.954 287 S HN 0.437 nan 8.310 nan 0.000 0.572 288 T N 0.644 114.981 114.554 -0.360 0.000 2.978 288 T HA 0.160 4.509 4.350 -0.002 0.000 0.262 288 T C 0.942 175.514 174.700 -0.215 0.000 1.063 288 T CA 0.624 62.469 62.100 -0.425 0.000 1.140 288 T CB -0.087 68.177 68.868 -1.008 0.000 0.886 288 T HN 0.483 nan 8.240 nan 0.000 0.470 289 K N 0.408 120.752 120.400 -0.093 0.000 2.501 289 K HA 0.327 4.646 4.320 -0.002 0.000 0.204 289 K C 0.834 177.471 176.600 0.062 0.000 1.067 289 K CA -0.011 56.303 56.287 0.045 0.000 1.060 289 K CB 1.011 33.621 32.500 0.184 0.000 0.873 289 K HN 0.183 nan 8.250 nan 0.000 0.540 290 R N -0.124 120.392 120.500 0.027 0.000 2.538 290 R HA 0.184 4.523 4.340 -0.002 0.000 0.372 290 R C 0.503 176.776 176.300 -0.044 0.000 0.950 290 R CA 0.367 56.485 56.100 0.030 0.000 1.168 290 R CB 1.354 31.721 30.300 0.112 0.000 1.542 290 R HN 0.226 nan 8.270 nan 0.000 0.536 291 G N 2.348 111.086 108.800 -0.102 0.000 2.525 291 G HA2 -0.342 3.616 3.960 -0.002 0.000 0.248 291 G HA3 -0.342 3.616 3.960 -0.002 0.000 0.248 291 G C -0.597 174.177 174.900 -0.210 0.000 1.238 291 G CA -0.080 44.937 45.100 -0.138 0.000 0.926 291 G HN 0.309 nan 8.290 nan 0.000 0.574 292 E N 0.074 120.165 120.200 -0.181 0.000 2.167 292 E HA 0.520 4.869 4.350 -0.002 0.000 0.284 292 E C 0.603 177.100 176.600 -0.172 0.000 1.016 292 E CA -0.329 55.944 56.400 -0.213 0.000 0.817 292 E CB 0.963 30.563 29.700 -0.167 0.000 1.080 292 E HN 1.123 nan 8.360 nan 0.000 0.397 293 V N 0.985 120.769 119.914 -0.217 0.000 3.181 293 V HA 0.648 4.767 4.120 -0.002 0.000 0.314 293 V C -0.179 175.831 176.094 -0.140 0.000 1.173 293 V CA -0.844 61.355 62.300 -0.168 0.000 1.052 293 V CB 1.889 33.575 31.823 -0.227 0.000 1.123 293 V HN 0.557 nan 8.190 nan 0.000 0.454 294 T N 1.175 115.671 114.554 -0.097 0.000 2.770 294 T HA 0.627 4.976 4.350 -0.002 0.000 0.283 294 T C -0.569 174.092 174.700 -0.064 0.000 0.988 294 T CA -0.223 61.832 62.100 -0.075 0.000 0.957 294 T CB 1.241 70.076 68.868 -0.054 0.000 0.930 294 T HN 0.663 nan 8.240 nan 0.000 0.443 295 V N 7.176 127.038 119.914 -0.087 0.000 2.350 295 V HA 0.323 4.442 4.120 -0.002 0.000 0.276 295 V C -2.113 173.913 176.094 -0.113 0.000 1.028 295 V CA -2.202 60.047 62.300 -0.085 0.000 0.860 295 V CB 1.089 32.817 31.823 -0.158 0.000 0.990 295 V HN 0.680 nan 8.190 nan 0.000 0.453 296 P HA 0.039 nan 4.420 nan 0.000 0.270 296 P C -0.116 177.073 177.300 -0.185 0.000 1.227 296 P CA -0.138 62.894 63.100 -0.112 0.000 0.788 296 P CB 0.400 32.059 31.700 -0.069 0.000 0.926 297 V N 1.616 121.429 119.914 -0.168 0.000 2.617 297 V HA 0.222 4.341 4.120 -0.002 0.000 0.304 297 V C 1.269 177.213 176.094 -0.250 0.000 1.040 297 V CA 1.546 63.726 62.300 -0.199 0.000 1.149 297 V CB -0.203 31.530 31.823 -0.150 0.000 0.914 297 V HN 0.834 nan 8.190 nan 0.000 0.487 298 G N 3.092 111.695 108.800 -0.330 0.000 3.135 298 G HA2 0.417 4.376 3.960 -0.002 0.000 0.159 298 G HA3 0.417 4.376 3.960 -0.002 0.000 0.159 298 G C 0.937 175.732 174.900 -0.176 0.000 1.244 298 G CA 0.420 45.231 45.100 -0.482 0.000 0.965 298 G HN 0.658 nan 8.290 nan 0.000 0.599 299 T N -2.913 111.609 114.554 -0.054 0.000 3.054 299 T HA 0.087 4.436 4.350 -0.002 0.000 0.259 299 T C 0.511 175.319 174.700 0.180 0.000 1.092 299 T CA 0.482 62.588 62.100 0.010 0.000 1.121 299 T CB -0.147 68.466 68.868 -0.425 0.000 0.912 299 T HN 0.192 nan 8.240 nan 0.000 0.489 300 Y N 3.745 124.022 120.300 -0.039 0.000 2.477 300 Y HA 0.529 5.078 4.550 -0.002 0.000 0.349 300 Y C 0.143 175.926 175.900 -0.194 0.000 0.977 300 Y CA -1.120 56.847 58.100 -0.222 0.000 1.214 300 Y CB 0.071 38.404 38.460 -0.212 0.000 1.124 300 Y HN 0.441 nan 8.280 nan 0.000 0.521 301 S N 5.479 120.941 115.700 -0.397 0.000 2.655 301 S HA 0.676 5.145 4.470 -0.002 0.000 0.266 301 S C -1.571 172.865 174.600 -0.274 0.000 1.149 301 S CA -1.105 56.816 58.200 -0.465 0.000 0.818 301 S CB 1.399 64.400 63.200 -0.331 0.000 1.130 301 S HN 0.815 nan 8.310 nan 0.000 0.476 302 W N -0.435 120.749 121.300 -0.193 0.000 3.083 302 W HA 0.717 5.376 4.660 -0.002 0.000 0.333 302 W C -1.898 174.568 176.519 -0.088 0.000 1.217 302 W CA -0.998 56.264 57.345 -0.138 0.000 1.170 302 W CB 1.069 30.429 29.460 -0.167 0.000 1.437 302 W HN 0.699 nan 8.180 nan 0.000 0.557 303 T N 2.614 117.382 114.554 0.358 0.000 2.879 303 T HA 0.364 4.713 4.350 -0.002 0.000 0.290 303 T C -0.088 174.748 174.700 0.227 0.000 0.993 303 T CA -0.603 61.649 62.100 0.254 0.000 0.975 303 T CB 1.742 70.673 68.868 0.105 0.000 0.981 303 T HN 0.293 nan 8.240 nan 0.000 0.439 304 I N 3.326 124.034 120.570 0.230 0.000 2.683 304 I HA 0.003 4.172 4.170 -0.002 0.000 0.286 304 I C 0.598 176.749 176.117 0.057 0.000 1.175 304 I CA -0.094 61.267 61.300 0.103 0.000 1.429 304 I CB 0.496 38.544 38.000 0.080 0.000 1.371 304 I HN 0.373 nan 8.210 nan 0.000 0.569 305 Q N 6.123 125.940 119.800 0.028 0.000 2.472 305 Q HA 0.120 4.459 4.340 -0.002 0.000 0.227 305 Q C 1.164 177.173 176.000 0.014 0.000 1.156 305 Q CA -0.013 55.802 55.803 0.019 0.000 0.924 305 Q CB 0.505 29.248 28.738 0.009 0.000 1.354 305 Q HN 0.705 nan 8.270 nan 0.000 0.525 306 T N 1.539 116.102 114.554 0.016 0.000 2.565 306 T HA -0.212 4.137 4.350 -0.002 0.000 0.265 306 T C 0.987 175.690 174.700 0.006 0.000 1.082 306 T CA 1.910 64.017 62.100 0.012 0.000 1.173 306 T CB 0.047 68.920 68.868 0.008 0.000 0.864 306 T HN 0.490 nan 8.240 nan 0.000 0.425 307 D N 0.809 121.209 120.400 -0.001 0.000 2.092 307 D HA -0.054 4.585 4.640 -0.002 0.000 0.193 307 D C 2.580 178.875 176.300 -0.007 0.000 0.994 307 D CA 1.193 55.188 54.000 -0.007 0.000 0.828 307 D CB -0.591 40.203 40.800 -0.009 0.000 0.963 307 D HN 0.274 nan 8.370 nan 0.000 0.450 308 S N 0.642 116.339 115.700 -0.005 0.000 2.359 308 S HA -0.181 4.288 4.470 -0.002 0.000 0.223 308 S C 1.794 176.391 174.600 -0.004 0.000 1.039 308 S CA 1.073 59.268 58.200 -0.008 0.000 1.042 308 S CB -0.169 63.026 63.200 -0.008 0.000 0.915 308 S HN 0.232 nan 8.310 nan 0.000 0.439 309 E N 0.782 120.988 120.200 0.010 0.000 2.077 309 E HA -0.100 4.248 4.350 -0.002 0.000 0.193 309 E C 2.328 178.956 176.600 0.047 0.000 0.989 309 E CA 1.257 57.680 56.400 0.038 0.000 0.800 309 E CB -0.715 29.019 29.700 0.057 0.000 0.746 309 E HN 0.485 nan 8.360 nan 0.000 0.452 310 T N 1.626 116.195 114.554 0.026 0.000 2.720 310 T HA -0.145 4.204 4.350 -0.002 0.000 0.268 310 T C 1.610 176.299 174.700 -0.019 0.000 1.037 310 T CA 1.225 63.326 62.100 0.003 0.000 1.144 310 T CB -0.063 68.789 68.868 -0.027 0.000 0.864 310 T HN 0.108 nan 8.240 nan 0.000 0.444 311 E N 1.099 121.286 120.200 -0.022 0.000 2.072 311 E HA 0.008 4.357 4.350 -0.002 0.000 0.191 311 E C 2.553 179.129 176.600 -0.041 0.000 0.985 311 E CA 1.109 57.489 56.400 -0.032 0.000 0.801 311 E CB -0.502 29.180 29.700 -0.030 0.000 0.750 311 E HN 0.514 nan 8.360 nan 0.000 0.452 312 A N 1.280 124.078 122.820 -0.038 0.000 1.930 312 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 312 A C 2.289 179.813 177.584 -0.100 0.000 1.175 312 A CA 0.764 52.759 52.037 -0.069 0.000 0.627 312 A CB -0.573 18.391 19.000 -0.060 0.000 0.815 312 A HN 0.220 nan 8.150 nan 0.000 0.443 313 L N -0.720 120.482 121.223 -0.034 0.000 2.027 313 L HA -0.183 4.156 4.340 -0.002 0.000 0.206 313 L C 2.523 179.377 176.870 -0.026 0.000 1.074 313 L CA 1.829 56.663 54.840 -0.009 0.000 0.745 313 L CB -0.361 41.784 42.059 0.143 0.000 0.898 313 L HN 0.394 nan 8.230 nan 0.000 0.433 314 K N -0.222 120.164 120.400 -0.022 0.000 2.063 314 K HA -0.274 4.045 4.320 -0.002 0.000 0.208 314 K C 2.150 178.734 176.600 -0.028 0.000 1.048 314 K CA 1.705 57.984 56.287 -0.013 0.000 0.928 314 K CB -0.089 32.391 32.500 -0.033 0.000 0.713 314 K HN 0.206 nan 8.250 nan 0.000 0.442 315 K N 0.567 120.927 120.400 -0.067 0.000 2.025 315 K HA -0.131 4.188 4.320 -0.002 0.000 0.207 315 K C 2.112 178.633 176.600 -0.131 0.000 1.049 315 K CA 1.210 57.447 56.287 -0.084 0.000 0.933 315 K CB -0.094 32.351 32.500 -0.093 0.000 0.714 315 K HN 0.127 nan 8.250 nan 0.000 0.438 316 A N 1.549 124.216 122.820 -0.255 0.000 1.865 316 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 316 A C 2.113 179.577 177.584 -0.201 0.000 1.191 316 A CA 1.697 53.432 52.037 -0.504 0.000 0.623 316 A CB -0.680 17.598 19.000 -1.203 0.000 0.826 316 A HN 0.341 nan 8.150 nan 0.000 0.444 317 I N -0.327 120.249 120.570 0.011 0.000 2.142 317 I HA -0.265 3.904 4.170 -0.002 0.000 0.240 317 I C 2.312 178.506 176.117 0.127 0.000 1.078 317 I CA 1.296 62.729 61.300 0.223 0.000 1.343 317 I CB -0.446 37.706 38.000 0.252 0.000 1.046 317 I HN 0.276 nan 8.210 nan 0.000 0.405 318 L N 0.692 121.958 121.223 0.071 0.000 2.261 318 L HA -0.201 4.138 4.340 -0.002 0.000 0.216 318 L C 2.645 179.538 176.870 0.040 0.000 1.114 318 L CA 0.942 55.814 54.840 0.054 0.000 0.777 318 L CB -0.667 41.410 42.059 0.031 0.000 0.910 318 L HN 0.272 nan 8.230 nan 0.000 0.440 319 A N -0.142 122.693 122.820 0.025 0.000 2.119 319 A HA 0.113 4.432 4.320 -0.002 0.000 0.217 319 A C 1.825 179.436 177.584 0.046 0.000 1.153 319 A CA 0.853 52.901 52.037 0.019 0.000 0.692 319 A CB -0.632 18.362 19.000 -0.010 0.000 0.799 319 A HN 0.517 nan 8.150 nan 0.000 0.458 320 G N -1.199 107.646 108.800 0.075 0.000 2.249 320 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.273 320 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.273 320 G C -0.110 174.833 174.900 0.071 0.000 1.036 320 G CA 0.580 45.724 45.100 0.072 0.000 0.824 320 G HN 0.670 nan 8.290 nan 0.000 0.504 321 Q N -0.138 119.731 119.800 0.114 0.000 2.356 321 Q HA 0.365 4.704 4.340 -0.002 0.000 0.270 321 Q C -0.803 175.288 176.000 0.152 0.000 1.058 321 Q CA -1.114 54.750 55.803 0.102 0.000 0.802 321 Q CB 1.556 30.345 28.738 0.085 0.000 1.303 321 Q HN 0.279 nan 8.270 nan 0.000 0.444 322 D N 2.361 122.784 120.400 0.037 0.000 2.478 322 D HA 0.182 4.821 4.640 -0.002 0.000 0.234 322 D C -0.514 175.798 176.300 0.022 0.000 1.154 322 D CA 1.043 55.000 54.000 -0.073 0.000 0.874 322 D CB 0.278 41.022 40.800 -0.092 0.000 1.198 322 D HN 0.306 nan 8.370 nan 0.000 0.455 323 F N -2.322 117.582 119.950 -0.077 0.000 2.719 323 F HA 0.529 5.055 4.527 -0.001 0.000 0.309 323 F C -1.184 174.539 175.800 -0.129 0.000 1.138 323 F CA -1.002 56.941 58.000 -0.094 0.000 0.943 323 F CB 1.156 40.097 39.000 -0.099 0.000 1.304 323 F HN -0.005 nan 8.300 nan 0.000 0.445 324 T N 2.522 117.157 114.554 0.136 0.000 2.890 324 T HA 0.662 5.011 4.350 -0.002 0.000 0.295 324 T C -0.844 173.899 174.700 0.072 0.000 0.993 324 T CA -0.859 61.248 62.100 0.011 0.000 0.979 324 T CB 1.338 70.177 68.868 -0.049 0.000 0.967 324 T HN 0.962 nan 8.240 nan 0.000 0.441 325 R N 0.678 121.195 120.500 0.028 0.000 2.888 325 R HA 0.876 5.215 4.340 -0.002 0.000 0.264 325 R C -1.269 175.037 176.300 0.011 0.000 1.045 325 R CA -0.941 55.154 56.100 -0.008 0.000 0.962 325 R CB 1.428 31.696 30.300 -0.053 0.000 1.210 325 R HN 0.384 nan 8.270 nan 0.000 0.479 326 S N 1.914 117.619 115.700 0.008 0.000 2.500 326 S HA 0.481 4.950 4.470 -0.002 0.000 0.301 326 S C -2.463 172.133 174.600 -0.007 0.000 1.092 326 S CA -1.316 56.872 58.200 -0.020 0.000 1.030 326 S CB 1.853 64.979 63.200 -0.122 0.000 1.031 326 S HN 0.572 nan 8.310 nan 0.000 0.483 327 P HA 0.155 nan 4.420 nan 0.000 0.269 327 P C -0.712 176.517 177.300 -0.119 0.000 1.217 327 P CA -0.231 62.850 63.100 -0.032 0.000 0.783 327 P CB 0.459 32.082 31.700 -0.128 0.000 0.898 328 I N 1.669 122.201 120.570 -0.063 0.000 2.471 328 I HA 0.105 4.273 4.170 -0.002 0.000 0.286 328 I C 1.052 177.122 176.117 -0.078 0.000 1.079 328 I CA 0.061 61.320 61.300 -0.069 0.000 1.398 328 I CB 0.612 38.592 38.000 -0.033 0.000 1.403 328 I HN 0.214 nan 8.210 nan 0.000 0.530 329 V N 3.278 123.132 119.914 -0.099 0.000 3.084 329 V HA 0.632 4.751 4.120 -0.002 0.000 0.311 329 V C -0.986 175.107 176.094 -0.002 0.000 1.311 329 V CA -0.752 61.518 62.300 -0.051 0.000 1.062 329 V CB 2.098 33.837 31.823 -0.139 0.000 1.113 329 V HN 0.709 nan 8.190 nan 0.000 0.468 330 Q N -0.444 119.393 119.800 0.062 0.000 2.263 330 Q HA 0.706 5.045 4.340 -0.002 0.000 0.266 330 Q C -0.349 175.717 176.000 0.110 0.000 1.002 330 Q CA 0.105 55.948 55.803 0.066 0.000 0.790 330 Q CB 2.011 30.780 28.738 0.052 0.000 1.272 330 Q HN 1.554 nan 8.270 nan 0.000 0.435 331 G N 0.079 108.938 108.800 0.097 0.000 2.333 331 G HA2 0.227 4.186 3.960 -0.002 0.000 0.288 331 G HA3 0.227 4.186 3.960 -0.002 0.000 0.288 331 G C 0.334 175.279 174.900 0.076 0.000 1.286 331 G CA -0.149 45.011 45.100 0.100 0.000 0.865 331 G HN 0.588 nan 8.290 nan 0.000 0.506 332 G N -1.258 107.541 108.800 -0.002 0.000 2.475 332 G HA2 0.300 4.259 3.960 -0.002 0.000 0.220 332 G HA3 0.300 4.259 3.960 -0.002 0.000 0.220 332 G C 0.886 175.854 174.900 0.114 0.000 1.125 332 G CA 2.645 47.760 45.100 0.025 0.000 0.755 332 G HN 1.505 nan 8.290 nan 0.000 0.565 333 T N -2.244 112.329 114.554 0.032 0.000 2.731 333 T HA 0.503 4.852 4.350 -0.002 0.000 0.300 333 T C -0.242 174.443 174.700 -0.026 0.000 1.283 333 T CA 0.114 62.281 62.100 0.111 0.000 1.005 333 T CB 1.051 70.083 68.868 0.273 0.000 1.420 333 T HN 0.249 nan 8.240 nan 0.000 0.503 334 T N 0.204 114.708 114.554 -0.083 0.000 2.881 334 T HA 0.667 5.016 4.350 -0.002 0.000 0.278 334 T C 1.038 175.291 174.700 -0.745 0.000 0.982 334 T CA -0.162 61.731 62.100 -0.344 0.000 0.989 334 T CB 0.970 69.733 68.868 -0.176 0.000 1.058 334 T HN 0.778 nan 8.240 nan 0.000 0.529 335 A N 0.493 122.721 122.820 -0.987 0.000 2.370 335 A HA 0.184 4.503 4.320 -0.002 0.000 0.238 335 A C 1.332 178.573 177.584 -0.572 0.000 1.289 335 A CA -0.072 51.289 52.037 -1.127 0.000 0.885 335 A CB -0.631 17.358 19.000 -1.684 0.000 0.961 335 A HN 0.871 nan 8.150 nan 0.000 0.499 336 D N -0.057 120.107 120.400 -0.394 0.000 2.352 336 D HA 0.090 4.729 4.640 -0.002 0.000 0.236 336 D C 0.091 176.380 176.300 -0.018 0.000 1.148 336 D CA 0.259 54.164 54.000 -0.159 0.000 0.844 336 D CB -0.642 40.121 40.800 -0.062 0.000 0.933 336 D HN 0.732 nan 8.370 nan 0.000 0.507 337 H N -4.442 114.604 119.070 -0.041 0.000 2.969 337 H HA 0.520 5.074 4.556 -0.002 0.000 0.304 337 H C -3.293 172.080 175.328 0.075 0.000 1.400 337 H CA -1.704 54.357 56.048 0.021 0.000 1.182 337 H CB -0.225 29.556 29.762 0.033 0.000 1.865 337 H HN -0.318 nan 8.280 nan 0.000 0.512 338 P HA -0.027 nan 4.420 nan 0.000 0.269 338 P C 0.853 178.329 177.300 0.294 0.000 1.209 338 P CA -0.401 62.825 63.100 0.209 0.000 0.776 338 P CB 0.725 32.534 31.700 0.181 0.000 0.876 339 L N 3.893 125.240 121.223 0.207 0.000 2.046 339 L HA -0.024 4.315 4.340 -0.002 0.000 0.208 339 L C 0.591 177.638 176.870 0.295 0.000 1.077 339 L CA 2.062 57.028 54.840 0.209 0.000 0.747 339 L CB -0.218 41.864 42.059 0.038 0.000 0.896 339 L HN 0.258 nan 8.230 nan 0.000 0.432 340 I N 0.163 120.848 120.570 0.192 0.000 2.382 340 I HA 0.274 4.443 4.170 -0.002 0.000 0.286 340 I C 0.490 176.693 176.117 0.144 0.000 1.002 340 I CA -0.301 61.084 61.300 0.142 0.000 1.135 340 I CB 1.145 39.140 38.000 -0.009 0.000 1.288 340 I HN 0.270 nan 8.210 nan 0.000 0.448 341 E N 3.741 124.060 120.200 0.198 0.000 3.432 341 E HA 0.105 4.454 4.350 -0.002 0.000 0.385 341 E C 0.076 176.829 176.600 0.254 0.000 0.439 341 E CA -0.133 56.377 56.400 0.184 0.000 2.317 341 E CB 0.496 30.288 29.700 0.155 0.000 2.175 341 E HN 0.629 nan 8.360 nan 0.000 0.450 342 D N -0.580 119.962 120.400 0.236 0.000 2.440 342 D HA 0.077 4.716 4.640 -0.002 0.000 0.216 342 D C -0.531 175.852 176.300 0.137 0.000 1.150 342 D CA 0.037 54.183 54.000 0.244 0.000 0.832 342 D CB 0.435 41.304 40.800 0.116 0.000 0.992 342 D HN -0.044 nan 8.370 nan 0.000 0.502 343 T N 0.772 115.448 114.554 0.203 0.000 2.847 343 T HA 0.560 4.909 4.350 -0.002 0.000 0.291 343 T C -1.157 173.676 174.700 0.222 0.000 0.998 343 T CA -0.533 61.592 62.100 0.041 0.000 0.967 343 T CB 0.889 69.803 68.868 0.077 0.000 0.954 343 T HN 0.245 nan 8.240 nan 0.000 0.441 344 Y N 0.802 121.207 120.300 0.175 0.000 2.891 344 Y HA 0.657 5.206 4.550 -0.002 0.000 0.361 344 Y C -2.220 173.896 175.900 0.360 0.000 1.255 344 Y CA -1.717 56.521 58.100 0.229 0.000 1.103 344 Y CB 0.609 39.157 38.460 0.146 0.000 1.454 344 Y HN 0.436 nan 8.280 nan 0.000 0.449 345 I N 1.882 122.774 120.570 0.537 0.000 2.406 345 I HA 0.351 4.520 4.170 -0.002 0.000 0.290 345 I C -0.779 175.646 176.117 0.514 0.000 0.999 345 I CA -0.629 60.955 61.300 0.472 0.000 1.124 345 I CB 1.892 40.058 38.000 0.276 0.000 1.289 345 I HN 0.664 nan 8.210 nan 0.000 0.441 346 E N 6.307 126.884 120.200 0.629 0.000 2.134 346 E HA 0.455 4.804 4.350 -0.002 0.000 0.278 346 E C -1.551 175.364 176.600 0.526 0.000 0.959 346 E CA -0.552 56.242 56.400 0.656 0.000 0.783 346 E CB 1.679 31.923 29.700 0.908 0.000 1.095 346 E HN 0.346 nan 8.360 nan 0.000 0.399 347 V N 5.378 125.448 119.914 0.259 0.000 2.325 347 V HA 0.095 4.214 4.120 -0.002 0.000 0.280 347 V C -0.381 175.536 176.094 -0.294 0.000 1.016 347 V CA -0.792 61.537 62.300 0.048 0.000 0.818 347 V CB 1.299 33.115 31.823 -0.012 0.000 1.019 347 V HN 0.691 nan 8.190 nan 0.000 0.434 348 D N 4.619 124.930 120.400 -0.147 0.000 2.422 348 D HA 0.209 4.848 4.640 -0.002 0.000 0.227 348 D C 1.134 177.275 176.300 -0.265 0.000 1.190 348 D CA -0.085 53.675 54.000 -0.399 0.000 0.905 348 D CB 1.191 42.129 40.800 0.230 0.000 1.034 348 D HN 0.447 nan 8.370 nan 0.000 0.507 349 L N 2.537 123.528 121.223 -0.387 0.000 2.265 349 L HA -0.130 4.209 4.340 -0.002 0.000 0.215 349 L C 2.197 178.905 176.870 -0.270 0.000 1.117 349 L CA 0.835 55.483 54.840 -0.320 0.000 0.782 349 L CB -0.079 41.783 42.059 -0.329 0.000 0.914 349 L HN 0.460 nan 8.230 nan 0.000 0.441 350 E N 0.526 120.643 120.200 -0.137 0.000 2.028 350 E HA -0.154 4.195 4.350 -0.002 0.000 0.190 350 E C 1.194 177.814 176.600 0.035 0.000 0.984 350 E CA 0.923 57.309 56.400 -0.022 0.000 0.800 350 E CB 0.240 29.979 29.700 0.066 0.000 0.758 350 E HN 0.442 nan 8.360 nan 0.000 0.448 351 N N 1.149 119.893 118.700 0.073 0.000 2.313 351 N HA -0.052 4.687 4.740 -0.002 0.000 0.207 351 N C -0.318 175.247 175.510 0.091 0.000 1.141 351 N CA 0.152 53.269 53.050 0.111 0.000 0.830 351 N CB 0.586 39.179 38.487 0.177 0.000 1.008 351 N HN 0.150 nan 8.380 nan 0.000 0.481 352 Q N 0.654 120.461 119.800 0.012 0.000 2.372 352 Q HA -0.265 4.074 4.340 -0.002 0.000 0.333 352 Q C -0.983 175.028 176.000 0.018 0.000 1.285 352 Q CA 1.017 56.806 55.803 -0.024 0.000 0.983 352 Q CB -1.621 27.137 28.738 0.033 0.000 1.229 352 Q HN 0.586 nan 8.270 nan 0.000 0.442 353 H N -0.616 118.372 119.070 -0.136 0.000 2.797 353 H HA 0.794 5.349 4.556 -0.002 0.000 0.372 353 H C -0.945 174.168 175.328 -0.359 0.000 1.168 353 H CA -0.655 55.200 56.048 -0.322 0.000 1.163 353 H CB 1.241 30.711 29.762 -0.487 0.000 1.778 353 H HN 0.345 nan 8.280 nan 0.000 0.551 354 M N 3.350 122.398 119.600 -0.920 0.000 2.378 354 M HA 0.342 4.820 4.480 -0.002 0.000 0.289 354 M C -2.016 174.008 176.300 -0.460 0.000 1.136 354 M CA -0.316 54.745 55.300 -0.399 0.000 0.917 354 M CB 1.650 34.112 32.600 -0.228 0.000 1.669 354 M HN 0.564 nan 8.290 nan 0.000 0.461 355 W N 3.047 124.401 121.300 0.090 0.000 2.799 355 W HA 0.437 5.097 4.660 -0.001 0.000 0.349 355 W C -1.589 175.021 176.519 0.152 0.000 1.100 355 W CA -0.754 56.644 57.345 0.088 0.000 1.174 355 W CB 1.640 31.207 29.460 0.177 0.000 1.427 355 W HN 0.628 nan 8.180 nan 0.000 0.547 356 Y N 2.221 122.593 120.300 0.119 0.000 2.363 356 Y HA 0.402 4.951 4.550 -0.001 0.000 0.325 356 Y C -1.610 174.222 175.900 -0.113 0.000 0.984 356 Y CA -1.665 56.454 58.100 0.031 0.000 1.248 356 Y CB 0.126 38.568 38.460 -0.029 0.000 1.116 356 Y HN 0.228 nan 8.280 nan 0.000 0.470 357 Y N 5.094 124.974 120.300 -0.699 0.000 2.313 357 Y HA 0.477 5.026 4.550 -0.002 0.000 0.332 357 Y C 0.228 175.549 175.900 -0.964 0.000 1.071 357 Y CA -0.285 57.335 58.100 -0.801 0.000 1.169 357 Y CB 1.117 39.021 38.460 -0.926 0.000 1.192 357 Y HN 0.336 nan 8.280 nan 0.000 0.487 358 K N 3.562 123.623 120.400 -0.564 0.000 2.502 358 K HA 0.184 4.503 4.320 -0.002 0.000 0.254 358 K C -0.830 175.679 176.600 -0.152 0.000 0.947 358 K CA -0.451 55.605 56.287 -0.384 0.000 0.834 358 K CB 0.805 33.094 32.500 -0.351 0.000 1.112 358 K HN 0.777 nan 8.250 nan 0.000 0.427 359 D N 3.302 123.659 120.400 -0.072 0.000 2.751 359 D HA -0.226 4.413 4.640 -0.002 0.000 0.233 359 D C 0.736 177.038 176.300 0.003 0.000 1.149 359 D CA 1.750 55.740 54.000 -0.016 0.000 0.682 359 D CB -0.902 39.890 40.800 -0.013 0.000 1.068 359 D HN 1.029 nan 8.370 nan 0.000 0.429 360 G N -0.842 107.973 108.800 0.025 0.000 2.299 360 G HA2 -0.342 3.616 3.960 -0.002 0.000 0.237 360 G HA3 -0.342 3.616 3.960 -0.002 0.000 0.237 360 G C 0.342 175.330 174.900 0.147 0.000 1.027 360 G CA 0.604 45.754 45.100 0.082 0.000 0.619 360 G HN 0.471 nan 8.290 nan 0.000 0.513 361 K N 0.574 120.996 120.400 0.037 0.000 2.123 361 K HA 0.629 4.948 4.320 -0.002 0.000 0.259 361 K C 0.218 176.691 176.600 -0.211 0.000 0.960 361 K CA -0.800 55.471 56.287 -0.027 0.000 0.872 361 K CB 2.704 35.177 32.500 -0.044 0.000 1.079 361 K HN 0.038 nan 8.250 nan 0.000 0.440 362 V N 2.295 122.001 119.914 -0.346 0.000 2.585 362 V HA 0.024 4.143 4.120 -0.002 0.000 0.296 362 V C 0.826 176.754 176.094 -0.278 0.000 1.035 362 V CA 0.510 62.483 62.300 -0.545 0.000 1.084 362 V CB 0.874 32.461 31.823 -0.394 0.000 0.953 362 V HN 1.032 nan 8.190 nan 0.000 0.483 363 A N 5.458 128.115 122.820 -0.271 0.000 2.382 363 A HA 0.637 4.956 4.320 -0.002 0.000 0.228 363 A C 0.172 177.758 177.584 0.003 0.000 1.217 363 A CA 0.093 52.068 52.037 -0.103 0.000 0.923 363 A CB 0.309 19.260 19.000 -0.082 0.000 0.979 363 A HN 0.765 nan 8.150 nan 0.000 0.515 364 L N 0.210 121.431 121.223 -0.003 0.000 3.206 364 L HA 0.329 4.668 4.340 -0.002 0.000 0.260 364 L C -1.937 174.914 176.870 -0.031 0.000 0.959 364 L CA -0.485 54.358 54.840 0.004 0.000 1.061 364 L CB 1.392 43.480 42.059 0.048 0.000 1.760 364 L HN 0.487 nan 8.230 nan 0.000 0.495 365 E N 2.665 122.794 120.200 -0.119 0.000 2.433 365 E HA 0.852 5.201 4.350 -0.002 0.000 0.273 365 E C -1.274 175.088 176.600 -0.396 0.000 0.950 365 E CA -0.707 55.509 56.400 -0.308 0.000 0.796 365 E CB 3.080 32.587 29.700 -0.323 0.000 1.330 365 E HN 0.516 nan 8.360 nan 0.000 0.455 366 T N -0.338 113.752 114.554 -0.773 0.000 2.800 366 T HA 0.155 4.504 4.350 -0.002 0.000 0.327 366 T C -1.766 172.427 174.700 -0.844 0.000 1.838 366 T CA -0.759 60.982 62.100 -0.599 0.000 1.024 366 T CB 1.203 69.826 68.868 -0.408 0.000 1.755 366 T HN 0.499 nan 8.240 nan 0.000 0.507 367 D N 1.066 121.245 120.400 -0.369 0.000 2.354 367 D HA 0.679 5.318 4.640 -0.002 0.000 0.247 367 D C 0.488 176.694 176.300 -0.156 0.000 1.138 367 D CA 0.183 54.089 54.000 -0.157 0.000 0.958 367 D CB 1.031 41.864 40.800 0.055 0.000 1.144 367 D HN 0.732 nan 8.370 nan 0.000 0.458 368 I N -3.591 116.971 120.570 -0.014 0.000 3.458 368 I HA 0.539 4.707 4.170 -0.002 0.000 0.316 368 I C -1.272 174.912 176.117 0.110 0.000 1.202 368 I CA -1.062 60.289 61.300 0.086 0.000 0.929 368 I CB 1.532 39.493 38.000 -0.066 0.000 1.340 368 I HN 0.022 nan 8.210 nan 0.000 0.481 369 V N 1.704 121.650 119.914 0.052 0.000 2.462 369 V HA 0.603 4.722 4.120 -0.002 0.000 0.288 369 V C 0.309 176.398 176.094 -0.009 0.000 1.020 369 V CA -0.105 62.199 62.300 0.008 0.000 0.857 369 V CB 0.573 32.336 31.823 -0.101 0.000 1.013 369 V HN 1.086 nan 8.190 nan 0.000 0.431 370 S N 4.009 119.692 115.700 -0.028 0.000 2.625 370 S HA 0.619 5.088 4.470 -0.002 0.000 0.262 370 S C 0.775 175.404 174.600 0.048 0.000 1.223 370 S CA 0.121 58.285 58.200 -0.061 0.000 0.993 370 S CB 0.758 63.822 63.200 -0.228 0.000 1.051 370 S HN 1.139 nan 8.310 nan 0.000 0.562 371 G N -0.092 108.734 108.800 0.043 0.000 2.606 371 G HA2 0.401 4.360 3.960 -0.002 0.000 0.252 371 G HA3 0.401 4.360 3.960 -0.002 0.000 0.252 371 G C -0.306 174.728 174.900 0.223 0.000 1.206 371 G CA -0.998 44.165 45.100 0.105 0.000 0.861 371 G HN 0.924 nan 8.290 nan 0.000 0.561 372 K N 1.220 121.712 120.400 0.155 0.000 2.237 372 K HA 0.265 4.584 4.320 -0.002 0.000 0.270 372 K C -2.116 174.606 176.600 0.203 0.000 1.015 372 K CA -1.325 55.066 56.287 0.173 0.000 0.949 372 K CB 1.450 33.959 32.500 0.014 0.000 0.976 372 K HN 0.040 nan 8.250 nan 0.000 0.472 373 P HA -0.319 nan 4.420 nan 0.000 0.221 373 P C 0.982 178.360 177.300 0.130 0.000 1.153 373 P CA 2.093 65.324 63.100 0.218 0.000 0.858 373 P CB -0.047 31.703 31.700 0.083 0.000 0.783 374 T N -5.780 108.821 114.554 0.079 0.000 2.937 374 T HA -0.019 4.330 4.350 -0.002 0.000 0.260 374 T C 1.043 175.785 174.700 0.071 0.000 1.051 374 T CA 1.335 63.471 62.100 0.060 0.000 1.141 374 T CB -0.980 67.907 68.868 0.032 0.000 0.879 374 T HN 0.185 nan 8.240 nan 0.000 0.459 375 T N 0.422 115.017 114.554 0.069 0.000 3.427 375 T HA 0.538 4.887 4.350 -0.002 0.000 0.306 375 T C -3.205 171.553 174.700 0.095 0.000 1.733 375 T CA -2.039 60.112 62.100 0.085 0.000 1.599 375 T CB 0.730 69.646 68.868 0.079 0.000 0.964 375 T HN 0.066 nan 8.240 nan 0.000 0.701 376 P HA 0.230 nan 4.420 nan 0.000 0.269 376 P C 0.104 177.436 177.300 0.055 0.000 1.209 376 P CA -0.050 63.101 63.100 0.085 0.000 0.776 376 P CB 0.337 32.087 31.700 0.084 0.000 0.876 377 T N 4.871 119.430 114.554 0.009 0.000 2.834 377 T HA 0.237 4.586 4.350 -0.002 0.000 0.298 377 T C -1.855 172.859 174.700 0.022 0.000 0.966 377 T CA -0.721 61.380 62.100 0.001 0.000 1.141 377 T CB -0.388 68.451 68.868 -0.048 0.000 0.905 377 T HN 0.396 nan 8.240 nan 0.000 0.535 378 P HA 0.391 nan 4.420 nan 0.000 0.275 378 P C -0.921 176.522 177.300 0.239 0.000 1.228 378 P CA -0.585 62.600 63.100 0.141 0.000 0.786 378 P CB 0.723 32.529 31.700 0.177 0.000 0.927 379 A N 1.892 124.829 122.820 0.194 0.000 2.302 379 A HA 0.768 5.086 4.320 -0.002 0.000 0.285 379 A C 0.496 178.151 177.584 0.118 0.000 1.105 379 A CA 0.221 52.365 52.037 0.177 0.000 0.816 379 A CB 0.158 19.221 19.000 0.105 0.000 1.067 379 A HN 0.861 nan 8.150 nan 0.000 0.489 380 G N -1.201 107.542 108.800 -0.094 0.000 2.339 380 G HA2 0.441 4.400 3.960 -0.002 0.000 0.302 380 G HA3 0.441 4.400 3.960 -0.002 0.000 0.302 380 G C -1.409 172.936 174.900 -0.925 0.000 1.425 380 G CA -0.399 44.318 45.100 -0.638 0.000 0.899 380 G HN 1.180 nan 8.290 nan 0.000 0.619 381 V N 1.710 121.157 119.914 -0.778 0.000 2.356 381 V HA 0.538 4.657 4.120 -0.002 0.000 0.258 381 V C -0.129 175.670 176.094 -0.492 0.000 1.065 381 V CA 0.091 62.107 62.300 -0.473 0.000 0.935 381 V CB -0.900 30.771 31.823 -0.253 0.000 1.061 381 V HN 0.477 nan 8.190 nan 0.000 0.484 382 F N 4.056 124.041 119.950 0.059 0.000 2.656 382 F HA 0.881 5.407 4.527 -0.002 0.000 0.394 382 F C -0.109 175.815 175.800 0.207 0.000 1.168 382 F CA -0.993 57.075 58.000 0.113 0.000 1.135 382 F CB 1.026 40.026 39.000 -0.000 0.000 1.480 382 F HN 0.496 nan 8.300 nan 0.000 0.500 383 Y N -3.001 117.379 120.300 0.133 0.000 2.702 383 Y HA 0.582 5.131 4.550 -0.002 0.000 0.336 383 Y C -1.877 174.021 175.900 -0.003 0.000 1.203 383 Y CA -2.272 55.797 58.100 -0.051 0.000 1.072 383 Y CB -0.045 38.226 38.460 -0.314 0.000 1.327 383 Y HN 0.279 nan 8.280 nan 0.000 0.456 384 V N 4.384 124.194 119.914 -0.174 0.000 2.370 384 V HA -0.021 4.097 4.120 -0.002 0.000 0.257 384 V C 0.533 176.402 176.094 -0.374 0.000 1.064 384 V CA 0.015 62.105 62.300 -0.350 0.000 0.975 384 V CB -0.487 31.174 31.823 -0.270 0.000 1.067 384 V HN 0.955 nan 8.190 nan 0.000 0.485 385 W N 3.869 124.807 121.300 -0.602 0.000 3.290 385 W HA 0.367 5.025 4.660 -0.002 0.000 0.287 385 W C 0.167 176.589 176.519 -0.162 0.000 1.288 385 W CA -0.363 56.723 57.345 -0.432 0.000 1.725 385 W CB 0.019 29.220 29.460 -0.431 0.000 1.103 385 W HN 0.598 nan 8.180 nan 0.000 0.670 386 N N 1.004 119.422 118.700 -0.469 0.000 2.815 386 N HA 0.218 4.957 4.740 -0.002 0.000 0.253 386 N C -1.934 173.321 175.510 -0.426 0.000 1.202 386 N CA -0.418 52.412 53.050 -0.366 0.000 0.925 386 N CB 1.707 39.943 38.487 -0.419 0.000 1.622 386 N HN -0.121 nan 8.380 nan 0.000 0.497 387 K N 1.556 121.827 120.400 -0.217 0.000 2.413 387 K HA 0.461 4.780 4.320 -0.002 0.000 0.257 387 K C -1.073 175.631 176.600 0.173 0.000 0.946 387 K CA -0.591 55.620 56.287 -0.127 0.000 0.823 387 K CB 2.168 34.438 32.500 -0.382 0.000 1.109 387 K HN 0.412 nan 8.250 nan 0.000 0.427 388 E N 1.947 122.376 120.200 0.381 0.000 2.293 388 E HA 0.216 4.565 4.350 -0.002 0.000 0.270 388 E C -1.146 175.594 176.600 0.234 0.000 0.879 388 E CA -0.623 55.973 56.400 0.326 0.000 0.756 388 E CB 2.309 32.192 29.700 0.304 0.000 1.208 388 E HN 0.440 nan 8.360 nan 0.000 0.428 389 E N 1.786 122.007 120.200 0.035 0.000 2.202 389 E HA 0.148 4.497 4.350 -0.002 0.000 0.272 389 E C -1.138 175.348 176.600 -0.190 0.000 0.951 389 E CA -0.653 55.588 56.400 -0.264 0.000 0.813 389 E CB 1.069 30.589 29.700 -0.301 0.000 1.151 389 E HN 0.430 nan 8.360 nan 0.000 0.398 390 D N 0.812 121.044 120.400 -0.281 0.000 2.803 390 D HA -0.193 4.446 4.640 -0.002 0.000 0.233 390 D C -0.885 175.343 176.300 -0.120 0.000 1.182 390 D CA 0.893 54.780 54.000 -0.189 0.000 0.726 390 D CB -0.923 39.782 40.800 -0.159 0.000 0.987 390 D HN 0.451 nan 8.370 nan 0.000 0.412 391 A N 0.203 122.954 122.820 -0.115 0.000 2.322 391 A HA 0.788 5.107 4.320 -0.002 0.000 0.327 391 A C 0.271 177.739 177.584 -0.193 0.000 1.134 391 A CA -0.388 51.575 52.037 -0.123 0.000 0.831 391 A CB 1.691 20.635 19.000 -0.093 0.000 1.288 391 A HN 0.053 nan 8.150 nan 0.000 0.472 392 T N 1.889 116.318 114.554 -0.209 0.000 2.840 392 T HA 0.513 4.862 4.350 -0.002 0.000 0.287 392 T C -0.284 174.242 174.700 -0.290 0.000 0.991 392 T CA -0.186 61.776 62.100 -0.229 0.000 0.964 392 T CB 0.427 69.197 68.868 -0.164 0.000 0.954 392 T HN 0.466 nan 8.240 nan 0.000 0.438 393 L N 2.843 123.854 121.223 -0.355 0.000 2.421 393 L HA 0.605 4.944 4.340 -0.002 0.000 0.263 393 L C 0.561 177.271 176.870 -0.267 0.000 1.122 393 L CA -0.813 53.808 54.840 -0.365 0.000 0.804 393 L CB 0.673 42.472 42.059 -0.433 0.000 1.150 393 L HN 0.418 nan 8.230 nan 0.000 0.457 394 K N -0.064 120.131 120.400 -0.342 0.000 2.349 394 K HA 0.890 5.209 4.320 -0.002 0.000 0.243 394 K C -0.327 175.662 176.600 -1.018 0.000 1.058 394 K CA -0.673 55.278 56.287 -0.559 0.000 0.871 394 K CB 2.289 34.577 32.500 -0.353 0.000 1.337 394 K HN 0.816 nan 8.250 nan 0.000 0.469 395 G N -0.356 107.688 108.800 -1.260 0.000 2.351 395 G HA2 0.225 4.184 3.960 -0.002 0.000 0.279 395 G HA3 0.225 4.184 3.960 -0.002 0.000 0.279 395 G C -1.532 172.963 174.900 -0.674 0.000 1.297 395 G CA -0.669 43.757 45.100 -1.123 0.000 0.886 395 G HN 0.432 nan 8.290 nan 0.000 0.493 396 T N 0.338 114.827 114.554 -0.109 0.000 2.896 396 T HA 0.697 5.046 4.350 -0.002 0.000 0.297 396 T C -0.414 174.499 174.700 0.356 0.000 1.108 396 T CA -0.601 61.575 62.100 0.127 0.000 1.004 396 T CB 1.923 70.829 68.868 0.064 0.000 1.159 396 T HN 0.621 nan 8.240 nan 0.000 0.499 401 T N 1.035 115.614 114.554 0.042 0.000 3.412 401 T HA 0.041 4.390 4.350 -0.002 0.000 0.320 401 T C -2.959 171.771 174.700 0.050 0.000 0.759 401 T CA -0.705 61.420 62.100 0.042 0.000 1.026 401 T CB 0.427 69.329 68.868 0.056 0.000 1.386 401 T HN 0.575 nan 8.240 nan 0.000 0.452 402 P HA 0.454 nan 4.420 nan 0.000 0.269 402 P C -0.899 176.393 177.300 -0.013 0.000 1.209 402 P CA -0.274 62.784 63.100 -0.069 0.000 0.776 402 P CB 0.238 31.883 31.700 -0.092 0.000 0.876 403 Y N -1.843 118.384 120.300 -0.122 0.000 2.609 403 Y HA 0.796 5.345 4.550 -0.002 0.000 0.342 403 Y C 0.500 176.283 175.900 -0.195 0.000 1.058 403 Y CA -1.022 56.980 58.100 -0.162 0.000 1.055 403 Y CB 0.221 38.558 38.460 -0.205 0.000 1.292 403 Y HN 0.390 nan 8.280 nan 0.000 0.476 404 E N -0.034 120.219 120.200 0.089 0.000 3.332 404 E HA 0.626 4.974 4.350 -0.002 0.000 0.315 404 E C -0.177 176.401 176.600 -0.036 0.000 0.803 404 E CA -0.064 56.309 56.400 -0.045 0.000 1.261 404 E CB -0.707 28.932 29.700 -0.103 0.000 2.649 404 E HN 1.145 nan 8.360 nan 0.000 0.554 405 S N 1.478 117.072 115.700 -0.178 0.000 3.828 405 S HA -0.027 4.442 4.470 -0.002 0.000 0.722 405 S C -2.803 171.654 174.600 -0.239 0.000 0.508 405 S CA 0.190 58.205 58.200 -0.309 0.000 1.434 405 S CB -0.938 62.060 63.200 -0.338 0.000 0.825 405 S HN 0.441 nan 8.310 nan 0.000 1.023 406 P HA 0.616 nan 4.420 nan 0.000 0.279 406 P C -0.728 176.524 177.300 -0.080 0.000 1.239 406 P CA -0.496 62.522 63.100 -0.138 0.000 0.789 406 P CB 0.944 32.581 31.700 -0.104 0.000 0.933 407 V N 2.734 122.584 119.914 -0.106 0.000 3.007 407 V HA 0.286 4.404 4.120 -0.002 0.000 0.311 407 V C 0.816 176.843 176.094 -0.113 0.000 1.120 407 V CA -0.594 61.679 62.300 -0.044 0.000 0.980 407 V CB 2.285 34.063 31.823 -0.076 0.000 1.033 407 V HN 0.455 nan 8.190 nan 0.000 0.429 408 N N 0.757 119.371 118.700 -0.143 0.000 2.333 408 N HA 0.046 4.785 4.740 -0.002 0.000 0.178 408 N C -0.618 174.345 175.510 -0.913 0.000 1.018 408 N CA 1.247 53.995 53.050 -0.503 0.000 0.882 408 N CB 0.205 38.388 38.487 -0.506 0.000 0.984 408 N HN 0.676 nan 8.380 nan 0.000 0.434 409 Y N -0.967 119.269 120.300 -0.106 0.000 2.354 409 Y HA 0.323 4.872 4.550 -0.001 0.000 0.330 409 Y C -0.753 175.301 175.900 0.255 0.000 1.011 409 Y CA -1.101 56.894 58.100 -0.175 0.000 1.099 409 Y CB 1.575 39.840 38.460 -0.325 0.000 1.179 409 Y HN -0.031 nan 8.280 nan 0.000 0.442 410 W N 6.616 128.041 121.300 0.208 0.000 2.702 410 W HA 0.733 5.392 4.660 -0.001 0.000 0.331 410 W C -1.983 174.631 176.519 0.159 0.000 1.049 410 W CA -1.452 55.995 57.345 0.171 0.000 1.230 410 W CB 1.812 31.300 29.460 0.047 0.000 1.408 410 W HN 0.533 nan 8.180 nan 0.000 0.492 411 M N 7.762 126.965 119.600 -0.661 0.000 2.073 411 M HA 0.200 4.679 4.480 -0.002 0.000 0.261 411 M C -2.604 172.838 176.300 -1.429 0.000 0.928 411 M CA -1.544 53.218 55.300 -0.896 0.000 1.006 411 M CB 1.869 34.212 32.600 -0.428 0.000 1.893 411 M HN -0.014 nan 8.290 nan 0.000 0.440 412 P HA 0.217 nan 4.420 nan 0.000 0.271 412 P C 0.277 176.984 177.300 -0.989 0.000 1.218 412 P CA -0.163 62.081 63.100 -1.427 0.000 0.780 412 P CB 0.656 31.483 31.700 -1.455 0.000 0.901 413 I N -1.516 118.772 120.570 -0.470 0.000 4.592 413 I HA 0.327 4.496 4.170 -0.002 0.000 0.329 413 I C -0.128 175.876 176.117 -0.187 0.000 1.309 413 I CA -0.070 61.059 61.300 -0.284 0.000 1.243 413 I CB 0.420 38.251 38.000 -0.281 0.000 1.241 413 I HN 0.168 nan 8.210 nan 0.000 0.434 414 D N 0.095 120.396 120.400 -0.165 0.000 2.758 414 D HA 0.217 4.856 4.640 -0.002 0.000 0.279 414 D C -0.748 175.564 176.300 0.019 0.000 1.111 414 D CA -0.767 53.023 54.000 -0.351 0.000 1.109 414 D CB 0.123 40.603 40.800 -0.533 0.000 1.428 414 D HN 0.277 nan 8.370 nan 0.000 0.586 415 W N -0.444 120.944 121.300 0.147 0.000 3.151 415 W HA 0.243 4.903 4.660 -0.002 0.000 0.424 415 W C 0.952 177.545 176.519 0.123 0.000 1.012 415 W CA -0.126 57.272 57.345 0.087 0.000 2.018 415 W CB 0.504 29.973 29.460 0.015 0.000 1.087 415 W HN 0.510 nan 8.180 nan 0.000 0.740 416 T N -4.783 109.962 114.554 0.319 0.000 3.016 416 T HA 0.410 4.759 4.350 -0.002 0.000 0.271 416 T C 1.372 176.220 174.700 0.247 0.000 0.968 416 T CA 0.570 62.816 62.100 0.243 0.000 0.891 416 T CB 0.621 69.595 68.868 0.176 0.000 1.149 416 T HN 0.160 nan 8.240 nan 0.000 0.524 417 G N 0.887 109.875 108.800 0.314 0.000 2.227 417 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.168 417 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.168 417 G C -0.147 174.997 174.900 0.406 0.000 1.006 417 G CA -0.247 45.070 45.100 0.363 0.000 0.684 417 G HN 0.630 nan 8.290 nan 0.000 0.489 418 V N 1.114 121.174 119.914 0.243 0.000 2.555 418 V HA 0.717 4.836 4.120 -0.002 0.000 0.286 418 V C 1.031 177.176 176.094 0.084 0.000 1.044 418 V CA 1.048 63.438 62.300 0.149 0.000 1.026 418 V CB 0.985 32.755 31.823 -0.089 0.000 0.981 418 V HN 1.121 nan 8.190 nan 0.000 0.480 419 G N 4.154 113.049 108.800 0.158 0.000 2.561 419 G HA2 0.645 4.604 3.960 -0.002 0.000 0.310 419 G HA3 0.645 4.604 3.960 -0.002 0.000 0.310 419 G C -1.594 173.282 174.900 -0.040 0.000 1.292 419 G CA -0.783 44.175 45.100 -0.237 0.000 0.811 419 G HN 0.525 nan 8.290 nan 0.000 0.482 420 I N 1.238 121.707 120.570 -0.169 0.000 2.433 420 I HA 0.603 4.772 4.170 -0.002 0.000 0.292 420 I C -0.535 175.713 176.117 0.218 0.000 1.001 420 I CA -0.844 60.437 61.300 -0.031 0.000 1.119 420 I CB 2.156 40.095 38.000 -0.102 0.000 1.289 420 I HN 0.848 nan 8.210 nan 0.000 0.438 421 H N 2.738 121.961 119.070 0.254 0.000 3.068 421 H HA 0.285 4.840 4.556 -0.002 0.000 0.342 421 H C -1.599 173.828 175.328 0.164 0.000 1.284 421 H CA -1.314 54.915 56.048 0.301 0.000 1.181 421 H CB 0.614 30.655 29.762 0.465 0.000 1.898 421 H HN 0.548 nan 8.280 nan 0.000 0.540 422 D N 1.124 121.733 120.400 0.347 0.000 2.472 422 D HA 0.011 4.650 4.640 -0.002 0.000 0.237 422 D C -0.327 176.061 176.300 0.146 0.000 1.141 422 D CA -0.059 54.057 54.000 0.193 0.000 0.875 422 D CB 1.235 42.156 40.800 0.200 0.000 1.192 422 D HN 0.393 nan 8.370 nan 0.000 0.450 423 S N 0.825 116.467 115.700 -0.096 0.000 2.497 423 S HA 0.032 4.501 4.470 -0.002 0.000 0.193 423 S C 0.781 175.041 174.600 -0.567 0.000 1.360 423 S CA -0.651 57.156 58.200 -0.655 0.000 1.204 423 S CB -0.245 62.616 63.200 -0.565 0.000 1.171 423 S HN 0.425 nan 8.310 nan 0.000 0.502 424 D N 1.438 121.718 120.400 -0.199 0.000 2.244 424 D HA -0.207 4.432 4.640 -0.002 0.000 0.197 424 D C 1.320 177.699 176.300 0.131 0.000 1.006 424 D CA 2.063 56.117 54.000 0.089 0.000 0.888 424 D CB 0.047 41.018 40.800 0.284 0.000 0.912 424 D HN 0.905 nan 8.370 nan 0.000 0.452 425 W N -0.503 120.827 121.300 0.050 0.000 3.290 425 W HA 0.354 5.014 4.660 -0.001 0.000 0.287 425 W C -0.117 176.387 176.519 -0.026 0.000 1.288 425 W CA -0.660 56.692 57.345 0.011 0.000 1.725 425 W CB -0.116 29.343 29.460 -0.003 0.000 1.103 425 W HN -0.272 nan 8.180 nan 0.000 0.670 426 Q N 2.873 122.405 119.800 -0.447 0.000 2.322 426 Q HA 0.109 4.448 4.340 -0.002 0.000 0.256 426 Q C -1.183 174.673 176.000 -0.241 0.000 0.960 426 Q CA -1.582 53.936 55.803 -0.474 0.000 0.934 426 Q CB 1.651 29.795 28.738 -0.990 0.000 1.200 426 Q HN 0.083 nan 8.270 nan 0.000 0.435 427 P HA -0.116 nan 4.420 nan 0.000 0.215 427 P C 0.109 177.417 177.300 0.013 0.000 1.157 427 P CA 1.354 64.440 63.100 -0.025 0.000 0.859 427 P CB 0.580 32.269 31.700 -0.018 0.000 0.786 428 E N -1.066 119.093 120.200 -0.067 0.000 2.343 428 E HA 0.629 4.978 4.350 -0.002 0.000 0.270 428 E C -1.558 174.993 176.600 -0.082 0.000 0.895 428 E CA -0.783 55.642 56.400 0.041 0.000 0.767 428 E CB 1.006 30.723 29.700 0.028 0.000 1.248 428 E HN 0.081 nan 8.360 nan 0.000 0.440 429 Y N -0.522 119.752 120.300 -0.042 0.000 2.570 429 Y HA 0.784 5.333 4.550 -0.002 0.000 0.345 429 Y C 1.178 177.073 175.900 -0.008 0.000 1.014 429 Y CA -0.147 57.928 58.100 -0.041 0.000 1.063 429 Y CB 2.317 40.729 38.460 -0.081 0.000 1.272 429 Y HN 1.362 nan 8.280 nan 0.000 0.477 430 G N 0.021 108.925 108.800 0.173 0.000 2.482 430 G HA2 0.323 4.282 3.960 -0.002 0.000 0.214 430 G HA3 0.323 4.282 3.960 -0.002 0.000 0.214 430 G C 0.447 175.432 174.900 0.143 0.000 1.271 430 G CA -0.129 45.053 45.100 0.137 0.000 0.944 430 G HN 1.756 nan 8.290 nan 0.000 0.568 431 G N 0.068 108.943 108.800 0.125 0.000 2.632 431 G HA2 0.027 3.986 3.960 -0.002 0.000 0.322 431 G HA3 0.027 3.986 3.960 -0.002 0.000 0.322 431 G C 0.582 175.605 174.900 0.205 0.000 1.326 431 G CA 1.831 47.006 45.100 0.125 0.000 0.986 431 G HN 2.489 nan 8.290 nan 0.000 0.541 432 D N -0.339 120.138 120.400 0.129 0.000 2.559 432 D HA 0.382 5.021 4.640 -0.002 0.000 0.234 432 D C 1.987 178.199 176.300 -0.147 0.000 1.226 432 D CA -0.427 53.605 54.000 0.054 0.000 0.830 432 D CB 0.289 41.046 40.800 -0.073 0.000 1.028 432 D HN 0.275 nan 8.370 nan 0.000 0.492 433 L N 0.839 122.076 121.223 0.024 0.000 2.081 433 L HA -0.155 4.184 4.340 -0.002 0.000 0.212 433 L C 2.282 179.117 176.870 -0.058 0.000 1.080 433 L CA 1.555 56.377 54.840 -0.031 0.000 0.754 433 L CB -1.389 40.669 42.059 -0.002 0.000 0.893 433 L HN 0.583 nan 8.230 nan 0.000 0.433 434 W N 1.317 122.588 121.300 -0.047 0.000 2.331 434 W HA -0.218 4.441 4.660 -0.002 0.000 0.291 434 W C 1.880 178.378 176.519 -0.034 0.000 1.214 434 W CA 0.808 58.127 57.345 -0.044 0.000 1.228 434 W CB -1.297 28.144 29.460 -0.031 0.000 1.135 434 W HN 0.204 nan 8.180 nan 0.000 0.537 435 K N 0.227 119.955 120.400 -1.121 0.000 2.209 435 K HA -0.082 4.237 4.320 -0.002 0.000 0.204 435 K C 2.141 178.489 176.600 -0.421 0.000 1.048 435 K CA 2.117 57.812 56.287 -0.988 0.000 0.940 435 K CB -0.227 31.668 32.500 -1.009 0.000 0.729 435 K HN 0.096 nan 8.250 nan 0.000 0.451 436 T N 0.764 115.139 114.554 -0.297 0.000 2.988 436 T HA 0.008 4.357 4.350 -0.002 0.000 0.240 436 T C 0.881 175.518 174.700 -0.104 0.000 1.014 436 T CA 0.545 62.545 62.100 -0.168 0.000 1.155 436 T CB 0.174 68.961 68.868 -0.136 0.000 0.872 436 T HN 0.296 nan 8.240 nan 0.000 0.440 437 R N 1.432 121.886 120.500 -0.077 0.000 2.881 437 R HA 0.576 4.914 4.340 -0.002 0.000 0.331 437 R C 0.390 176.691 176.300 0.000 0.000 1.207 437 R CA -0.694 55.385 56.100 -0.035 0.000 1.265 437 R CB 0.207 30.490 30.300 -0.027 0.000 1.351 437 R HN 0.159 nan 8.270 nan 0.000 0.613 438 G N 0.840 109.654 108.800 0.023 0.000 2.483 438 G HA2 0.205 4.163 3.960 -0.002 0.000 0.248 438 G HA3 0.205 4.163 3.960 -0.002 0.000 0.248 438 G C 0.401 175.315 174.900 0.024 0.000 1.248 438 G CA -0.234 44.920 45.100 0.091 0.000 0.838 438 G HN 0.469 nan 8.290 nan 0.000 0.566 439 S N 0.693 116.430 115.700 0.062 0.000 2.587 439 S HA 0.024 4.493 4.470 -0.002 0.000 0.252 439 S C 0.871 175.455 174.600 -0.027 0.000 1.282 439 S CA 0.283 58.536 58.200 0.089 0.000 0.977 439 S CB 0.149 63.453 63.200 0.174 0.000 1.015 439 S HN 0.602 nan 8.310 nan 0.000 0.557 440 H N -0.763 118.344 119.070 0.062 0.000 2.529 440 H HA 0.439 4.994 4.556 -0.002 0.000 0.277 440 H C 1.298 176.694 175.328 0.113 0.000 1.004 440 H CA 0.564 56.655 56.048 0.071 0.000 1.167 440 H CB 0.520 30.318 29.762 0.059 0.000 1.445 440 H HN 0.836 nan 8.280 nan 0.000 0.554 441 G N -1.103 107.812 108.800 0.191 0.000 3.110 441 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.205 441 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.205 441 G C 0.426 175.393 174.900 0.111 0.000 1.019 441 G CA -0.081 45.102 45.100 0.137 0.000 0.826 441 G HN 0.244 nan 8.290 nan 0.000 0.481 442 S N 0.297 116.101 115.700 0.173 0.000 2.600 442 S HA 0.582 5.051 4.470 -0.002 0.000 0.265 442 S C 0.007 174.611 174.600 0.007 0.000 1.325 442 S CA 0.018 58.303 58.200 0.142 0.000 1.002 442 S CB 1.085 64.474 63.200 0.316 0.000 0.921 442 S HN 0.262 nan 8.310 nan 0.000 0.554 443 I N 3.206 123.737 120.570 -0.064 0.000 2.281 443 I HA 0.192 4.361 4.170 -0.002 0.000 0.293 443 I C -0.246 175.752 176.117 -0.199 0.000 1.085 443 I CA -0.333 60.903 61.300 -0.107 0.000 1.257 443 I CB -0.447 37.497 38.000 -0.094 0.000 1.430 443 I HN 0.364 nan 8.210 nan 0.000 0.489 444 N N 4.547 123.137 118.700 -0.183 0.000 2.468 444 N HA 0.240 4.979 4.740 -0.002 0.000 0.265 444 N C -0.279 175.228 175.510 -0.005 0.000 1.199 444 N CA 0.222 53.143 53.050 -0.214 0.000 0.928 444 N CB 0.514 38.871 38.487 -0.216 0.000 1.059 444 N HN 0.450 nan 8.380 nan 0.000 0.467 445 T N 2.413 116.960 114.554 -0.012 0.000 2.887 445 T HA 0.453 4.802 4.350 -0.002 0.000 0.288 445 T C -2.636 171.983 174.700 -0.135 0.000 1.021 445 T CA -1.546 60.522 62.100 -0.053 0.000 1.000 445 T CB 1.960 70.757 68.868 -0.118 0.000 1.034 445 T HN 0.172 nan 8.240 nan 0.000 0.467 446 P HA 0.126 nan 4.420 nan 0.000 0.263 446 P C -1.900 175.262 177.300 -0.230 0.000 1.195 446 P CA -1.000 61.730 63.100 -0.616 0.000 0.762 446 P CB 0.218 31.460 31.700 -0.764 0.000 0.799 447 P HA -0.329 nan 4.420 nan 0.000 0.218 447 P C 1.558 178.833 177.300 -0.042 0.000 1.165 447 P CA 2.384 65.477 63.100 -0.012 0.000 0.922 447 P CB -0.310 31.405 31.700 0.025 0.000 0.794 448 S N -1.619 114.038 115.700 -0.071 0.000 2.382 448 S HA -0.121 4.348 4.470 -0.002 0.000 0.228 448 S C 1.948 176.475 174.600 -0.123 0.000 1.027 448 S CA 1.615 59.767 58.200 -0.079 0.000 0.991 448 S CB -1.720 61.438 63.200 -0.070 0.000 0.823 448 S HN -0.032 nan 8.310 nan 0.000 0.469 449 V N 1.890 121.711 119.914 -0.155 0.000 2.270 449 V HA -0.120 3.999 4.120 -0.002 0.000 0.245 449 V C 2.607 178.595 176.094 -0.176 0.000 1.043 449 V CA 2.001 64.198 62.300 -0.172 0.000 1.014 449 V CB -0.970 30.720 31.823 -0.221 0.000 0.645 449 V HN 0.480 nan 8.190 nan 0.000 0.447 450 M N 0.754 120.255 119.600 -0.166 0.000 2.108 450 M HA -0.245 4.234 4.480 -0.002 0.000 0.257 450 M C 2.135 178.255 176.300 -0.299 0.000 1.071 450 M CA 2.123 57.336 55.300 -0.146 0.000 1.093 450 M CB -0.696 31.883 32.600 -0.035 0.000 1.345 450 M HN 0.297 nan 8.290 nan 0.000 0.403 451 K N -0.616 119.539 120.400 -0.409 0.000 2.057 451 K HA -0.207 4.111 4.320 -0.002 0.000 0.206 451 K C 2.085 178.430 176.600 -0.425 0.000 1.050 451 K CA 1.822 57.647 56.287 -0.771 0.000 0.935 451 K CB -0.292 31.964 32.500 -0.407 0.000 0.715 451 K HN 0.571 nan 8.250 nan 0.000 0.439 452 E N 0.208 120.265 120.200 -0.237 0.000 2.152 452 E HA -0.163 4.186 4.350 -0.002 0.000 0.192 452 E C 1.990 178.501 176.600 -0.148 0.000 0.983 452 E CA 0.573 56.884 56.400 -0.149 0.000 0.818 452 E CB 0.053 29.688 29.700 -0.108 0.000 0.758 452 E HN 0.225 nan 8.360 nan 0.000 0.467 453 L N 0.280 121.397 121.223 -0.176 0.000 1.988 453 L HA -0.134 4.205 4.340 -0.002 0.000 0.207 453 L C 2.102 178.843 176.870 -0.214 0.000 1.071 453 L CA 1.717 56.430 54.840 -0.211 0.000 0.744 453 L CB -0.852 41.091 42.059 -0.194 0.000 0.893 453 L HN 0.172 nan 8.230 nan 0.000 0.433 454 F N 0.629 120.381 119.950 -0.331 0.000 2.184 454 F HA -0.168 4.358 4.527 -0.002 0.000 0.301 454 F C 2.081 177.752 175.800 -0.216 0.000 1.076 454 F CA 1.702 59.539 58.000 -0.272 0.000 1.295 454 F CB -0.834 37.967 39.000 -0.330 0.000 1.026 454 F HN 0.178 nan 8.300 nan 0.000 0.494 455 G N 0.287 109.100 108.800 0.022 0.000 2.443 455 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.219 455 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.219 455 G C 1.424 176.279 174.900 -0.075 0.000 1.131 455 G CA 0.978 46.088 45.100 0.016 0.000 0.775 455 G HN 0.540 nan 8.290 nan 0.000 0.547 456 M N -0.949 118.563 119.600 -0.147 0.000 2.338 456 M HA 0.405 4.884 4.480 -0.002 0.000 0.276 456 M C 0.025 176.194 176.300 -0.218 0.000 1.057 456 M CA -0.032 55.192 55.300 -0.127 0.000 1.079 456 M CB 0.647 33.227 32.600 -0.033 0.000 1.547 456 M HN -0.216 nan 8.290 nan 0.000 0.549 457 V N 3.232 122.899 119.914 -0.412 0.000 2.446 457 V HA 0.112 4.230 4.120 -0.002 0.000 0.276 457 V C 0.106 176.026 176.094 -0.290 0.000 1.030 457 V CA 0.087 62.113 62.300 -0.457 0.000 1.033 457 V CB 0.373 31.855 31.823 -0.568 0.000 0.993 457 V HN 0.366 nan 8.190 nan 0.000 0.477 458 E N 4.575 124.685 120.200 -0.149 0.000 2.313 458 E HA 0.227 4.576 4.350 -0.002 0.000 0.272 458 E C 0.239 176.782 176.600 -0.094 0.000 1.038 458 E CA -0.709 55.629 56.400 -0.103 0.000 0.863 458 E CB 0.749 30.436 29.700 -0.021 0.000 1.060 458 E HN 0.599 nan 8.360 nan 0.000 0.402 459 K N 2.265 122.612 120.400 -0.089 0.000 2.489 459 K HA 0.026 4.345 4.320 -0.002 0.000 0.278 459 K C 0.401 177.032 176.600 0.051 0.000 1.000 459 K CA 1.206 57.463 56.287 -0.049 0.000 1.012 459 K CB 0.164 32.653 32.500 -0.018 0.000 0.903 459 K HN 0.786 nan 8.250 nan 0.000 0.485 460 G N 2.527 111.398 108.800 0.118 0.000 2.179 460 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.220 460 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.220 460 G C -0.008 174.942 174.900 0.085 0.000 0.990 460 G CA 0.115 45.348 45.100 0.220 0.000 0.646 460 G HN 0.649 nan 8.290 nan 0.000 0.517 461 T N 3.661 118.245 114.554 0.049 0.000 2.799 461 T HA 0.467 4.815 4.350 -0.002 0.000 0.296 461 T C -2.081 172.629 174.700 0.016 0.000 0.947 461 T CA -0.334 61.796 62.100 0.050 0.000 1.141 461 T CB 1.559 70.474 68.868 0.078 0.000 0.891 461 T HN 0.099 nan 8.240 nan 0.000 0.533 462 P HA 0.224 nan 4.420 nan 0.000 0.269 462 P C -1.031 176.336 177.300 0.111 0.000 1.209 462 P CA -0.305 62.758 63.100 -0.062 0.000 0.776 462 P CB 0.548 32.239 31.700 -0.014 0.000 0.876 463 V N 4.424 124.404 119.914 0.111 0.000 2.447 463 V HA 0.244 4.363 4.120 -0.002 0.000 0.292 463 V C -0.352 175.811 176.094 0.115 0.000 1.021 463 V CA -0.488 61.903 62.300 0.151 0.000 0.850 463 V CB 1.300 33.212 31.823 0.149 0.000 1.005 463 V HN 0.297 nan 8.190 nan 0.000 0.426 464 L N 5.806 127.043 121.223 0.023 0.000 2.264 464 L HA 0.622 4.961 4.340 -0.002 0.000 0.289 464 L C -0.194 176.752 176.870 0.128 0.000 1.044 464 L CA -0.148 54.641 54.840 -0.084 0.000 0.807 464 L CB 1.622 43.318 42.059 -0.605 0.000 1.192 464 L HN 0.388 nan 8.230 nan 0.000 0.425 465 V N 4.713 124.728 119.914 0.169 0.000 2.407 465 V HA 0.618 4.737 4.120 -0.002 0.000 0.291 465 V C -0.364 175.841 176.094 0.184 0.000 1.018 465 V CA -0.515 61.860 62.300 0.125 0.000 0.842 465 V CB 0.936 32.893 31.823 0.224 0.000 0.996 465 V HN 0.595 nan 8.190 nan 0.000 0.426 466 F N 0.000 119.972 119.950 0.037 0.000 2.286 466 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 466 F CA 0.000 58.018 58.000 0.030 0.000 1.383 466 F CB 0.000 39.027 39.000 0.045 0.000 1.145 466 F HN 0.000 nan 8.300 nan 0.000 0.574