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 2vtw_1_C DATA FIRST_RESID 206 DATA SEQUENCE TSSVAAFTSG TIGLSSPTGN FVSSSNNPFN GSYFLQQINT MGMLTTSLYV DATA SEQUENCE KVDTTTMGTR PTGAVNENAR YFTVWVSSFL TQCNPSNIGQ GTLEPSNISM DATA SEQUENCE TSFEPARNPI SPPVFNMNQN IPYYASRFGV LESYRPIFTG SLNTGSIDVR DATA SEQUENCE MQVTPVLATN NTTYNLIAFT FQCASAGLFN PTVNGTVAIG PVVHTCPAAR DATA SEQUENCE APVTV 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 206 T HA 0.000 nan 4.350 nan 0.000 0.228 206 T C 0.000 174.701 174.700 0.002 0.000 1.109 206 T CA 0.000 62.101 62.100 0.002 0.000 1.349 206 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 207 S N 0.939 116.643 115.700 0.006 0.000 2.549 207 S HA 0.249 4.719 4.470 0.000 0.000 0.283 207 S C 1.434 176.033 174.600 -0.002 0.000 1.320 207 S CA 0.192 58.397 58.200 0.008 0.000 1.058 207 S CB 0.218 63.430 63.200 0.020 0.000 0.882 207 S HN 0.817 nan 8.310 nan 0.000 0.498 208 S N 3.255 118.954 115.700 -0.001 0.000 2.593 208 S HA 0.200 4.670 4.470 0.000 0.000 0.217 208 S C 0.227 174.824 174.600 -0.006 0.000 0.966 208 S CA -0.360 57.835 58.200 -0.009 0.000 0.914 208 S CB -0.103 63.093 63.200 -0.005 0.000 0.776 208 S HN 0.442 nan 8.310 nan 0.000 0.523 209 V N 1.139 121.058 119.914 0.009 0.000 2.680 209 V HA 0.887 5.008 4.120 0.000 0.000 0.309 209 V C -0.114 176.010 176.094 0.050 0.000 1.052 209 V CA -0.434 61.882 62.300 0.027 0.000 0.908 209 V CB 1.342 33.187 31.823 0.037 0.000 1.001 209 V HN 0.510 nan 8.190 nan 0.000 0.431 210 A N 2.922 125.794 122.820 0.087 0.000 2.587 210 A HA 1.037 5.357 4.320 0.000 0.000 0.293 210 A C -0.848 176.952 177.584 0.359 0.000 1.087 210 A CA -0.196 51.951 52.037 0.183 0.000 0.692 210 A CB 2.042 21.107 19.000 0.109 0.000 1.291 210 A HN 1.719 nan 8.150 nan 0.000 0.407 211 A N 0.224 123.288 122.820 0.407 0.000 2.475 211 A HA 0.834 5.154 4.320 0.000 0.000 0.301 211 A C -1.592 176.034 177.584 0.070 0.000 1.059 211 A CA -0.391 51.809 52.037 0.271 0.000 0.710 211 A CB 1.172 20.246 19.000 0.123 0.000 1.288 211 A HN 1.822 nan 8.150 nan 0.000 0.408 212 F N 1.186 120.854 119.950 -0.470 0.000 2.547 212 F HA 0.745 5.272 4.527 0.000 0.000 0.316 212 F C -0.516 175.073 175.800 -0.353 0.000 1.121 212 F CA -0.222 57.410 58.000 -0.612 0.000 0.911 212 F CB 2.373 40.631 39.000 -1.236 0.000 1.179 212 F HN 0.487 nan 8.300 nan 0.000 0.443 213 T N 4.003 117.998 114.554 -0.932 0.000 2.881 213 T HA 0.619 4.969 4.350 0.000 0.000 0.290 213 T C -1.162 172.945 174.700 -0.989 0.000 1.000 213 T CA -0.731 60.883 62.100 -0.810 0.000 0.978 213 T CB 1.581 70.202 68.868 -0.410 0.000 0.997 213 T HN 0.645 nan 8.240 nan 0.000 0.443 214 S N 1.587 116.842 115.700 -0.743 0.000 2.618 214 S HA 0.888 5.358 4.470 0.000 0.000 0.277 214 S C 0.115 174.674 174.600 -0.068 0.000 1.138 214 S CA 0.583 58.583 58.200 -0.333 0.000 0.844 214 S CB 1.230 64.325 63.200 -0.175 0.000 1.127 214 S HN 1.666 nan 8.310 nan 0.000 0.474 215 G N 1.352 110.089 108.800 -0.105 0.000 2.615 215 G HA2 -0.009 3.951 3.960 0.000 0.000 0.218 215 G HA3 -0.009 3.951 3.960 0.000 0.000 0.218 215 G C -0.260 174.574 174.900 -0.110 0.000 1.339 215 G CA -0.099 44.662 45.100 -0.564 0.000 0.884 215 G HN 1.899 nan 8.290 nan 0.000 0.559 216 T N -1.674 112.762 114.554 -0.197 0.000 2.771 216 T HA 0.620 4.970 4.350 0.000 0.000 0.281 216 T C 1.623 175.961 174.700 -0.602 0.000 0.982 216 T CA 0.235 62.184 62.100 -0.251 0.000 0.978 216 T CB 1.744 70.474 68.868 -0.231 0.000 0.930 216 T HN 1.259 nan 8.240 nan 0.000 0.447 217 I N 2.443 122.421 120.570 -0.986 0.000 2.381 217 I HA -0.057 4.113 4.170 0.000 0.000 0.255 217 I C 1.822 177.448 176.117 -0.818 0.000 1.140 217 I CA 1.660 62.074 61.300 -1.478 0.000 1.404 217 I CB -0.126 37.363 38.000 -0.852 0.000 1.075 217 I HN 0.922 nan 8.210 nan 0.000 0.433 218 G N -0.247 108.258 108.800 -0.492 0.000 3.774 218 G HA2 0.321 4.281 3.960 0.000 0.000 0.287 218 G HA3 0.321 4.281 3.960 0.000 0.000 0.287 218 G C 0.608 175.368 174.900 -0.234 0.000 1.030 218 G CA -0.401 44.506 45.100 -0.322 0.000 0.824 218 G HN 0.352 nan 8.290 nan 0.000 0.518 219 L N 0.774 121.858 121.223 -0.232 0.000 3.739 219 L HA -0.268 4.072 4.340 0.000 0.000 0.442 219 L C 1.670 178.485 176.870 -0.092 0.000 1.241 219 L CA 0.445 55.212 54.840 -0.123 0.000 0.819 219 L CB -2.182 39.828 42.059 -0.082 0.000 1.679 219 L HN 0.427 nan 8.230 nan 0.000 0.889 220 S N -3.223 112.410 115.700 -0.112 0.000 2.512 220 S HA 0.181 4.651 4.470 0.000 0.000 0.216 220 S C 0.698 175.258 174.600 -0.067 0.000 1.006 220 S CA 0.307 58.455 58.200 -0.087 0.000 0.915 220 S CB 1.084 64.222 63.200 -0.103 0.000 0.824 220 S HN 0.553 nan 8.310 nan 0.000 0.497 221 S N 2.752 118.409 115.700 -0.072 0.000 2.789 221 S HA 0.518 4.988 4.470 0.000 0.000 0.286 221 S C -3.283 171.293 174.600 -0.041 0.000 1.153 221 S CA -1.213 56.952 58.200 -0.057 0.000 1.084 221 S CB 1.495 64.653 63.200 -0.071 0.000 1.036 221 S HN 0.029 nan 8.310 nan 0.000 0.484 222 P HA 0.200 nan 4.420 nan 0.000 0.220 222 P C 1.069 178.339 177.300 -0.051 0.000 1.806 222 P CA -0.277 62.806 63.100 -0.028 0.000 0.976 222 P CB -0.335 31.352 31.700 -0.022 0.000 1.952 223 T N -3.228 111.320 114.554 -0.009 0.000 3.088 223 T HA 0.095 4.445 4.350 0.000 0.000 0.259 223 T C 1.094 175.790 174.700 -0.007 0.000 1.122 223 T CA 0.097 62.206 62.100 0.014 0.000 1.095 223 T CB -0.413 68.496 68.868 0.069 0.000 0.930 223 T HN 0.187 nan 8.240 nan 0.000 0.508 224 G N 1.416 110.177 108.800 -0.066 0.000 2.432 224 G HA2 0.385 4.345 3.960 0.000 0.000 0.257 224 G HA3 0.385 4.345 3.960 0.000 0.000 0.257 224 G C -0.629 173.804 174.900 -0.779 0.000 1.238 224 G CA -0.736 44.157 45.100 -0.345 0.000 0.838 224 G HN 0.403 nan 8.290 nan 0.000 0.547 225 N N 1.035 119.438 118.700 -0.495 0.000 2.546 225 N HA 0.469 5.209 4.740 0.000 0.000 0.238 225 N C -1.039 174.350 175.510 -0.202 0.000 0.984 225 N CA -0.510 52.316 53.050 -0.373 0.000 0.935 225 N CB 0.267 38.690 38.487 -0.106 0.000 1.122 225 N HN 0.167 nan 8.380 nan 0.000 0.510 226 F N 1.519 121.226 119.950 -0.406 0.000 2.557 226 F HA 0.663 5.190 4.527 0.000 0.000 0.336 226 F C 0.119 175.587 175.800 -0.554 0.000 1.058 226 F CA -1.338 56.386 58.000 -0.460 0.000 0.988 226 F CB 1.007 39.637 39.000 -0.616 0.000 1.275 226 F HN -0.053 nan 8.300 nan 0.000 0.488 227 V N 0.353 120.361 119.914 0.158 0.000 2.760 227 V HA 0.529 4.649 4.120 0.000 0.000 0.309 227 V C -0.316 176.098 176.094 0.533 0.000 1.077 227 V CA -1.069 61.419 62.300 0.314 0.000 0.910 227 V CB 1.658 33.701 31.823 0.367 0.000 1.008 227 V HN 0.909 nan 8.190 nan 0.000 0.424 228 S N 2.126 117.990 115.700 0.273 0.000 2.681 228 S HA 0.263 4.733 4.470 0.000 0.000 0.270 228 S C 1.290 175.616 174.600 -0.457 0.000 1.209 228 S CA 0.236 58.361 58.200 -0.124 0.000 0.988 228 S CB 1.451 64.037 63.200 -1.024 0.000 1.006 228 S HN 1.258 nan 8.310 nan 0.000 0.558 229 S N 0.262 115.547 115.700 -0.693 0.000 2.561 229 S HA 0.026 4.496 4.470 0.000 0.000 0.225 229 S C 1.161 175.357 174.600 -0.674 0.000 0.977 229 S CA 0.424 57.848 58.200 -1.294 0.000 0.926 229 S CB -0.567 62.200 63.200 -0.722 0.000 0.769 229 S HN 0.580 nan 8.310 nan 0.000 0.533 230 S N 2.241 117.687 115.700 -0.422 0.000 2.634 230 S HA 0.282 4.752 4.470 0.000 0.000 0.221 230 S C 0.307 174.822 174.600 -0.143 0.000 0.952 230 S CA -0.368 57.693 58.200 -0.232 0.000 0.930 230 S CB -0.395 62.690 63.200 -0.191 0.000 0.780 230 S HN 0.574 nan 8.310 nan 0.000 0.498 231 N N 1.474 120.099 118.700 -0.126 0.000 2.850 231 N HA -0.151 4.589 4.740 0.000 0.000 0.249 231 N C -1.160 174.380 175.510 0.050 0.000 1.060 231 N CA 0.535 53.612 53.050 0.044 0.000 0.825 231 N CB -1.688 36.850 38.487 0.086 0.000 1.132 231 N HN 0.549 nan 8.380 nan 0.000 0.564 232 N N 1.445 120.140 118.700 -0.008 0.000 2.419 232 N HA 0.362 5.102 4.740 0.000 0.000 0.264 232 N C -2.561 173.030 175.510 0.135 0.000 1.031 232 N CA -1.059 52.014 53.050 0.038 0.000 0.951 232 N CB 1.167 39.646 38.487 -0.014 0.000 1.101 232 N HN 0.052 nan 8.380 nan 0.000 0.488 233 P HA 0.251 nan 4.420 nan 0.000 0.273 233 P C -1.064 176.369 177.300 0.222 0.000 1.250 233 P CA -0.221 62.948 63.100 0.115 0.000 0.793 233 P CB 0.464 32.198 31.700 0.056 0.000 1.011 234 F N -2.680 117.300 119.950 0.050 0.000 2.741 234 F HA 0.521 5.048 4.527 0.000 0.000 0.311 234 F C -1.560 174.192 175.800 -0.079 0.000 1.149 234 F CA -1.212 56.802 58.000 0.023 0.000 0.930 234 F CB 0.828 39.891 39.000 0.104 0.000 1.312 234 F HN 0.085 nan 8.300 nan 0.000 0.450 235 N N -0.226 118.505 118.700 0.050 0.000 2.421 235 N HA 0.696 5.436 4.740 0.000 0.000 0.285 235 N C -0.595 174.862 175.510 -0.089 0.000 1.027 235 N CA -0.642 52.307 53.050 -0.169 0.000 0.918 235 N CB 2.065 40.505 38.487 -0.078 0.000 1.152 235 N HN 1.066 nan 8.380 nan 0.000 0.485 236 G N -0.088 108.488 108.800 -0.373 0.000 2.612 236 G HA2 0.513 4.473 3.960 0.000 0.000 0.298 236 G HA3 0.513 4.473 3.960 0.000 0.000 0.298 236 G C -0.961 173.971 174.900 0.054 0.000 1.336 236 G CA -0.513 44.570 45.100 -0.028 0.000 0.953 236 G HN 0.449 nan 8.290 nan 0.000 0.482 237 S N -0.727 115.083 115.700 0.184 0.000 2.672 237 S HA 0.776 5.246 4.470 0.000 0.000 0.276 237 S C -0.896 173.916 174.600 0.353 0.000 1.207 237 S CA -0.323 57.977 58.200 0.168 0.000 1.002 237 S CB 1.029 64.254 63.200 0.042 0.000 0.998 237 S HN 0.899 nan 8.310 nan 0.000 0.542 238 Y N -0.840 119.580 120.300 0.201 0.000 2.592 238 Y HA 0.778 5.328 4.550 0.000 0.000 0.334 238 Y C -2.008 174.057 175.900 0.275 0.000 1.136 238 Y CA -1.697 56.543 58.100 0.234 0.000 1.042 238 Y CB 0.889 39.509 38.460 0.268 0.000 1.325 238 Y HN 0.484 nan 8.280 nan 0.000 0.457 239 F N 4.309 124.358 119.950 0.166 0.000 2.562 239 F HA 0.689 5.216 4.527 0.000 0.000 0.319 239 F C -2.126 173.813 175.800 0.231 0.000 1.154 239 F CA -1.558 56.491 58.000 0.082 0.000 0.931 239 F CB 1.825 40.829 39.000 0.007 0.000 1.198 239 F HN 0.688 nan 8.300 nan 0.000 0.444 240 L N 6.080 127.162 121.223 -0.236 0.000 2.325 240 L HA 0.590 4.930 4.340 0.000 0.000 0.281 240 L C -1.409 175.167 176.870 -0.491 0.000 1.004 240 L CA -0.044 54.677 54.840 -0.199 0.000 0.823 240 L CB 1.691 43.755 42.059 0.008 0.000 1.236 240 L HN 0.673 nan 8.230 nan 0.000 0.415 241 Q N 4.354 123.949 119.800 -0.341 0.000 2.321 241 Q HA 0.585 4.926 4.340 0.000 0.000 0.270 241 Q C -1.379 174.561 176.000 -0.100 0.000 1.032 241 Q CA -0.534 55.094 55.803 -0.291 0.000 0.784 241 Q CB 2.510 31.098 28.738 -0.250 0.000 1.264 241 Q HN 0.616 nan 8.270 nan 0.000 0.448 242 Q N 2.070 121.833 119.800 -0.061 0.000 2.394 242 Q HA 0.622 4.962 4.340 0.000 0.000 0.273 242 Q C -0.975 175.120 176.000 0.158 0.000 1.089 242 Q CA -0.911 54.941 55.803 0.082 0.000 0.812 242 Q CB 2.427 31.245 28.738 0.133 0.000 1.353 242 Q HN 0.447 nan 8.270 nan 0.000 0.438 243 I N 1.644 122.359 120.570 0.241 0.000 2.647 243 I HA 0.342 4.512 4.170 0.000 0.000 0.295 243 I C -0.713 175.565 176.117 0.268 0.000 1.078 243 I CA -0.772 60.689 61.300 0.269 0.000 1.048 243 I CB 1.938 40.024 38.000 0.143 0.000 1.239 243 I HN 0.589 nan 8.210 nan 0.000 0.421 244 N N 3.510 122.333 118.700 0.206 0.000 2.417 244 N HA 0.369 5.109 4.740 0.000 0.000 0.274 244 N C -1.262 174.256 175.510 0.015 0.000 0.987 244 N CA -0.125 52.937 53.050 0.020 0.000 0.912 244 N CB 1.352 39.707 38.487 -0.220 0.000 1.177 244 N HN 0.499 nan 8.380 nan 0.000 0.490 245 T N 4.252 118.813 114.554 0.012 0.000 2.947 245 T HA 0.241 4.591 4.350 0.000 0.000 0.337 245 T C 0.834 175.529 174.700 -0.010 0.000 1.139 245 T CA -0.453 61.652 62.100 0.008 0.000 0.992 245 T CB -0.132 68.746 68.868 0.018 0.000 1.043 245 T HN 0.703 nan 8.240 nan 0.000 0.498 246 M N 2.559 122.147 119.600 -0.020 0.000 2.206 246 M HA -0.279 4.201 4.480 0.000 0.000 0.197 246 M C 0.887 177.171 176.300 -0.028 0.000 0.375 246 M CA 1.621 56.906 55.300 -0.024 0.000 0.410 246 M CB -1.480 31.112 32.600 -0.013 0.000 1.204 246 M HN 1.151 nan 8.290 nan 0.000 0.932 247 G N -0.037 108.739 108.800 -0.041 0.000 2.176 247 G HA2 -0.263 3.697 3.960 0.000 0.000 0.232 247 G HA3 -0.263 3.697 3.960 0.000 0.000 0.232 247 G C -0.311 174.574 174.900 -0.025 0.000 0.986 247 G CA 0.290 45.367 45.100 -0.038 0.000 0.643 247 G HN 0.680 nan 8.290 nan 0.000 0.522 248 M N 0.835 120.425 119.600 -0.017 0.000 2.227 248 M HA 0.826 5.306 4.480 0.000 0.000 0.335 248 M C -0.686 175.620 176.300 0.011 0.000 1.053 248 M CA -1.301 53.995 55.300 -0.007 0.000 0.973 248 M CB 1.485 34.079 32.600 -0.009 0.000 1.623 248 M HN 0.222 nan 8.290 nan 0.000 0.434 249 L N 4.949 126.188 121.223 0.027 0.000 2.272 249 L HA 0.640 4.980 4.340 0.000 0.000 0.289 249 L C -0.925 175.993 176.870 0.079 0.000 1.032 249 L CA 0.437 55.325 54.840 0.079 0.000 0.810 249 L CB 1.378 43.504 42.059 0.112 0.000 1.205 249 L HN 0.782 nan 8.230 nan 0.000 0.422 250 T N 3.151 117.768 114.554 0.105 0.000 2.771 250 T HA 0.505 4.855 4.350 0.000 0.000 0.281 250 T C -0.318 174.468 174.700 0.143 0.000 0.982 250 T CA -0.368 61.790 62.100 0.095 0.000 0.978 250 T CB 1.006 69.914 68.868 0.067 0.000 0.930 250 T HN 0.601 nan 8.240 nan 0.000 0.447 251 T N 2.494 117.154 114.554 0.176 0.000 2.815 251 T HA 0.429 4.779 4.350 0.000 0.000 0.289 251 T C -0.185 174.596 174.700 0.134 0.000 1.000 251 T CA -0.520 61.695 62.100 0.192 0.000 0.958 251 T CB 1.219 70.285 68.868 0.330 0.000 0.944 251 T HN 0.496 nan 8.240 nan 0.000 0.442 252 S N 3.768 119.490 115.700 0.036 0.000 2.422 252 S HA 0.657 5.127 4.470 0.000 0.000 0.308 252 S C -0.735 173.795 174.600 -0.118 0.000 1.097 252 S CA -0.754 57.419 58.200 -0.045 0.000 1.099 252 S CB 0.039 63.214 63.200 -0.041 0.000 0.976 252 S HN 0.561 nan 8.310 nan 0.000 0.471 253 L N 6.463 127.566 121.223 -0.199 0.000 2.356 253 L HA 0.650 4.990 4.340 0.000 0.000 0.277 253 L C -1.906 174.836 176.870 -0.214 0.000 0.996 253 L CA -0.464 54.256 54.840 -0.200 0.000 0.822 253 L CB 1.264 43.077 42.059 -0.409 0.000 1.256 253 L HN 0.693 nan 8.230 nan 0.000 0.413 254 Y N 3.755 124.078 120.300 0.038 0.000 2.409 254 Y HA 0.728 5.278 4.550 0.000 0.000 0.339 254 Y C -0.261 175.687 175.900 0.080 0.000 1.033 254 Y CA -0.792 57.346 58.100 0.063 0.000 1.094 254 Y CB 2.141 40.669 38.460 0.113 0.000 1.210 254 Y HN 0.305 nan 8.280 nan 0.000 0.456 255 V N 3.497 123.524 119.914 0.188 0.000 2.588 255 V HA 0.452 4.572 4.120 0.000 0.000 0.304 255 V C -0.771 175.401 176.094 0.129 0.000 1.042 255 V CA -1.229 61.138 62.300 0.112 0.000 0.877 255 V CB 1.972 33.677 31.823 -0.197 0.000 0.996 255 V HN 0.665 nan 8.190 nan 0.000 0.425 256 K N 3.182 123.681 120.400 0.165 0.000 2.378 256 K HA 0.820 5.140 4.320 0.000 0.000 0.252 256 K C -1.819 174.859 176.600 0.130 0.000 0.931 256 K CA -0.511 55.845 56.287 0.114 0.000 0.794 256 K CB 2.219 34.761 32.500 0.070 0.000 1.181 256 K HN 0.464 nan 8.250 nan 0.000 0.425 257 V N 3.180 123.139 119.914 0.075 0.000 2.483 257 V HA 0.236 4.356 4.120 0.000 0.000 0.297 257 V C -0.940 175.152 176.094 -0.002 0.000 1.027 257 V CA -0.909 61.418 62.300 0.045 0.000 0.855 257 V CB 1.544 33.335 31.823 -0.053 0.000 0.995 257 V HN 0.773 nan 8.190 nan 0.000 0.424 258 D N 3.137 123.539 120.400 0.004 0.000 2.349 258 D HA 0.229 4.869 4.640 0.000 0.000 0.232 258 D C 1.387 177.669 176.300 -0.031 0.000 1.071 258 D CA 0.025 54.017 54.000 -0.013 0.000 0.832 258 D CB 2.285 43.083 40.800 -0.003 0.000 1.086 258 D HN 0.694 nan 8.370 nan 0.000 0.504 259 T N -0.214 114.306 114.554 -0.056 0.000 2.929 259 T HA -0.196 4.154 4.350 0.000 0.000 0.271 259 T C 1.648 176.328 174.700 -0.034 0.000 1.085 259 T CA 1.773 63.834 62.100 -0.066 0.000 1.125 259 T CB -0.402 68.416 68.868 -0.083 0.000 0.874 259 T HN 0.446 nan 8.240 nan 0.000 0.494 260 T N 0.011 114.551 114.554 -0.023 0.000 3.043 260 T HA 0.004 4.354 4.350 0.000 0.000 0.263 260 T C 1.840 176.537 174.700 -0.005 0.000 1.094 260 T CA 1.106 63.198 62.100 -0.014 0.000 1.127 260 T CB -0.622 68.238 68.868 -0.014 0.000 0.905 260 T HN 0.604 nan 8.240 nan 0.000 0.490 261 T N -0.633 113.920 114.554 -0.002 0.000 3.084 261 T HA 0.349 4.699 4.350 0.000 0.000 0.270 261 T C 1.530 176.244 174.700 0.022 0.000 1.008 261 T CA -0.116 61.987 62.100 0.005 0.000 0.900 261 T CB -0.256 68.611 68.868 -0.001 0.000 1.084 261 T HN 0.568 nan 8.240 nan 0.000 0.538 262 M N 0.279 119.900 119.600 0.036 0.000 2.509 262 M HA 0.544 5.024 4.480 0.000 0.000 0.250 262 M C 0.964 177.333 176.300 0.116 0.000 1.132 262 M CA 0.348 55.704 55.300 0.093 0.000 1.080 262 M CB -0.036 32.618 32.600 0.090 0.000 1.408 262 M HN 0.314 nan 8.290 nan 0.000 0.484 263 G N 0.946 109.787 108.800 0.068 0.000 2.612 263 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 263 G HA3 -0.130 3.830 3.960 0.000 0.000 0.686 263 G C -0.826 174.112 174.900 0.062 0.000 1.274 263 G CA -0.540 44.601 45.100 0.067 0.000 0.849 263 G HN 0.346 nan 8.290 nan 0.000 0.595 264 T N 1.295 115.880 114.554 0.052 0.000 2.901 264 T HA 0.519 4.869 4.350 0.000 0.000 0.301 264 T C 0.774 175.509 174.700 0.058 0.000 1.012 264 T CA 0.067 62.193 62.100 0.042 0.000 1.135 264 T CB 0.691 69.578 68.868 0.031 0.000 0.936 264 T HN 0.609 nan 8.240 nan 0.000 0.539 265 R N 3.454 123.984 120.500 0.051 0.000 2.265 265 R HA 0.337 4.677 4.340 0.000 0.000 0.328 265 R C -2.297 174.028 176.300 0.043 0.000 0.969 265 R CA -1.821 54.318 56.100 0.064 0.000 0.832 265 R CB 0.748 31.091 30.300 0.072 0.000 1.139 265 R HN 0.473 nan 8.270 nan 0.000 0.457 266 P HA -0.011 nan 4.420 nan 0.000 0.270 266 P C -0.228 177.084 177.300 0.020 0.000 1.223 266 P CA -0.153 62.961 63.100 0.023 0.000 0.785 266 P CB 0.612 32.322 31.700 0.017 0.000 0.923 267 T N -1.769 112.793 114.554 0.013 0.000 2.810 267 T HA 0.625 4.975 4.350 0.000 0.000 0.277 267 T C 0.527 175.231 174.700 0.007 0.000 0.973 267 T CA -0.004 62.103 62.100 0.010 0.000 0.949 267 T CB 0.319 69.191 68.868 0.007 0.000 1.075 267 T HN 0.861 nan 8.240 nan 0.000 0.537 268 G N -1.163 107.640 108.800 0.005 0.000 2.770 268 G HA2 0.380 4.340 3.960 0.000 0.000 0.686 268 G HA3 0.380 4.340 3.960 0.000 0.000 0.686 268 G C 0.565 175.465 174.900 -0.000 0.000 1.180 268 G CA -0.238 44.862 45.100 0.001 0.000 0.767 268 G HN 1.121 nan 8.290 nan 0.000 0.646 269 A N 1.207 124.026 122.820 -0.003 0.000 1.873 269 A HA 0.045 4.365 4.320 0.000 0.000 0.218 269 A C 2.789 180.368 177.584 -0.009 0.000 1.193 269 A CA 3.569 55.603 52.037 -0.004 0.000 0.629 269 A CB -0.789 18.207 19.000 -0.006 0.000 0.826 269 A HN 2.158 nan 8.150 nan 0.000 0.447 270 V N 0.681 120.586 119.914 -0.015 0.000 2.287 270 V HA -0.280 3.840 4.120 0.000 0.000 0.248 270 V C 2.137 178.209 176.094 -0.036 0.000 1.053 270 V CA 2.813 65.097 62.300 -0.028 0.000 1.027 270 V CB -0.800 31.006 31.823 -0.028 0.000 0.646 270 V HN 0.656 nan 8.190 nan 0.000 0.447 271 N N -0.114 118.570 118.700 -0.025 0.000 2.173 271 N HA -0.088 4.652 4.740 0.000 0.000 0.184 271 N C 1.795 177.311 175.510 0.010 0.000 1.025 271 N CA 1.601 54.632 53.050 -0.032 0.000 0.852 271 N CB -0.380 38.096 38.487 -0.019 0.000 0.998 271 N HN 0.615 nan 8.380 nan 0.000 0.427 272 E N 0.454 120.672 120.200 0.030 0.000 2.204 272 E HA -0.050 4.300 4.350 0.000 0.000 0.194 272 E C 0.372 177.018 176.600 0.077 0.000 0.989 272 E CA 0.720 57.156 56.400 0.060 0.000 0.824 272 E CB -0.078 29.640 29.700 0.029 0.000 0.756 272 E HN 0.331 nan 8.360 nan 0.000 0.477 273 N N 0.102 118.831 118.700 0.047 0.000 2.270 273 N HA 0.112 4.852 4.740 0.000 0.000 0.198 273 N C -0.599 174.946 175.510 0.058 0.000 1.117 273 N CA 0.021 53.096 53.050 0.043 0.000 0.845 273 N CB 0.747 39.240 38.487 0.010 0.000 0.980 273 N HN 0.029 nan 8.380 nan 0.000 0.486 274 A N 0.502 123.374 122.820 0.087 0.000 2.520 274 A HA 0.161 4.481 4.320 0.000 0.000 0.245 274 A C 1.125 178.882 177.584 0.287 0.000 1.072 274 A CA 0.106 52.191 52.037 0.081 0.000 0.761 274 A CB 0.351 19.301 19.000 -0.082 0.000 1.004 274 A HN 0.298 nan 8.150 nan 0.000 0.499 275 R N 0.783 121.414 120.500 0.218 0.000 2.316 275 R HA 0.121 4.461 4.340 0.000 0.000 0.201 275 R C -0.667 175.995 176.300 0.604 0.000 0.888 275 R CA 0.271 56.586 56.100 0.359 0.000 1.041 275 R CB 0.272 30.735 30.300 0.272 0.000 1.115 275 R HN 0.756 nan 8.270 nan 0.000 0.559 276 Y N 0.525 120.965 120.300 0.233 0.000 2.387 276 Y HA 0.388 4.938 4.550 0.000 0.000 0.330 276 Y C -0.089 176.062 175.900 0.419 0.000 1.133 276 Y CA -2.214 56.024 58.100 0.230 0.000 1.152 276 Y CB 0.809 39.364 38.460 0.158 0.000 1.215 276 Y HN -0.121 nan 8.280 nan 0.000 0.466 277 F N -1.929 118.354 119.950 0.554 0.000 2.631 277 F HA 0.798 5.325 4.527 0.000 0.000 0.308 277 F C -1.010 175.096 175.800 0.511 0.000 1.097 277 F CA -1.027 57.318 58.000 0.575 0.000 0.952 277 F CB 1.437 40.893 39.000 0.759 0.000 1.307 277 F HN 0.222 nan 8.300 nan 0.000 0.450 278 T N 2.107 117.024 114.554 0.606 0.000 2.856 278 T HA 0.698 5.048 4.350 0.000 0.000 0.283 278 T C -1.154 173.656 174.700 0.184 0.000 1.008 278 T CA -0.652 61.585 62.100 0.227 0.000 0.997 278 T CB 1.912 70.765 68.868 -0.025 0.000 0.992 278 T HN 0.591 nan 8.240 nan 0.000 0.454 279 V N 2.658 122.570 119.914 -0.003 0.000 2.531 279 V HA 0.436 4.556 4.120 0.000 0.000 0.301 279 V C -1.257 174.780 176.094 -0.095 0.000 1.034 279 V CA -1.075 61.157 62.300 -0.113 0.000 0.865 279 V CB 1.721 33.316 31.823 -0.380 0.000 0.995 279 V HN 0.885 nan 8.190 nan 0.000 0.424 280 W N 3.563 124.915 121.300 0.086 0.000 2.349 280 W HA 0.628 5.288 4.660 0.000 0.000 0.309 280 W C -0.220 176.345 176.519 0.077 0.000 1.083 280 W CA -0.519 56.888 57.345 0.102 0.000 1.224 280 W CB 1.692 31.209 29.460 0.095 0.000 1.256 280 W HN 0.313 nan 8.180 nan 0.000 0.461 281 V N 3.800 123.902 119.914 0.313 0.000 2.465 281 V HA 0.458 4.578 4.120 0.000 0.000 0.279 281 V C 0.068 176.325 176.094 0.272 0.000 1.045 281 V CA -0.370 62.063 62.300 0.223 0.000 0.938 281 V CB 1.267 33.222 31.823 0.221 0.000 0.986 281 V HN 0.488 nan 8.190 nan 0.000 0.467 282 S N 2.326 118.141 115.700 0.191 0.000 2.536 282 S HA 0.422 4.892 4.470 0.000 0.000 0.287 282 S C 0.703 175.318 174.600 0.024 0.000 1.101 282 S CA 0.007 58.305 58.200 0.163 0.000 0.950 282 S CB 2.020 65.316 63.200 0.160 0.000 1.056 282 S HN 0.906 nan 8.310 nan 0.000 0.481 283 S N 2.665 118.302 115.700 -0.105 0.000 2.535 283 S HA 0.308 4.778 4.470 0.000 0.000 0.214 283 S C -0.158 174.131 174.600 -0.519 0.000 0.980 283 S CA -0.135 57.834 58.200 -0.385 0.000 0.907 283 S CB -0.390 62.514 63.200 -0.493 0.000 0.790 283 S HN 0.541 nan 8.310 nan 0.000 0.510 284 F N 2.385 122.305 119.950 -0.050 0.000 2.344 284 F HA 0.525 5.052 4.527 0.000 0.000 0.344 284 F C 0.854 176.576 175.800 -0.130 0.000 1.140 284 F CA -1.022 56.910 58.000 -0.114 0.000 1.256 284 F CB 0.382 39.241 39.000 -0.234 0.000 1.573 284 F HN 0.012 nan 8.300 nan 0.000 0.547 285 L N 0.159 121.394 121.223 0.019 0.000 2.291 285 L HA -0.105 4.235 4.340 0.000 0.000 0.214 285 L C 2.360 179.238 176.870 0.013 0.000 1.120 285 L CA 1.492 56.343 54.840 0.019 0.000 0.799 285 L CB -0.499 41.573 42.059 0.021 0.000 0.925 285 L HN 0.625 nan 8.230 nan 0.000 0.446 286 T N -3.884 110.671 114.554 0.003 0.000 3.045 286 T HA -0.029 4.321 4.350 0.000 0.000 0.239 286 T C 1.765 176.422 174.700 -0.072 0.000 1.008 286 T CA 0.094 62.183 62.100 -0.018 0.000 1.143 286 T CB 0.000 68.868 68.868 -0.000 0.000 0.894 286 T HN 0.224 nan 8.240 nan 0.000 0.451 287 Q N -0.255 119.470 119.800 -0.124 0.000 2.123 287 Q HA 0.180 4.520 4.340 0.000 0.000 0.199 287 Q C 0.681 176.408 176.000 -0.455 0.000 0.966 287 Q CA 0.755 56.388 55.803 -0.283 0.000 0.845 287 Q CB 0.146 28.662 28.738 -0.370 0.000 0.907 287 Q HN 0.529 nan 8.270 nan 0.000 0.439 288 C N 1.400 120.427 119.300 -0.456 0.000 2.919 288 C HA 0.398 4.858 4.460 0.000 0.000 0.337 288 C C -1.250 173.650 174.990 -0.150 0.000 1.039 288 C CA -0.675 58.102 59.018 -0.401 0.000 1.373 288 C CB 0.010 27.324 27.740 -0.710 0.000 1.843 288 C HN 0.271 nan 8.230 nan 0.000 0.493 289 N N 4.788 123.430 118.700 -0.096 0.000 2.697 289 N HA 0.314 5.054 4.740 0.000 0.000 0.253 289 N C -1.899 173.618 175.510 0.011 0.000 1.604 289 N CA -1.005 52.043 53.050 -0.004 0.000 0.772 289 N CB 1.096 39.590 38.487 0.012 0.000 1.267 289 N HN 0.336 nan 8.380 nan 0.000 0.510 290 P HA -0.012 nan 4.420 nan 0.000 0.218 290 P C 0.642 178.031 177.300 0.149 0.000 1.146 290 P CA 1.107 64.229 63.100 0.037 0.000 0.813 290 P CB 0.453 32.112 31.700 -0.068 0.000 0.778 291 S N -1.783 114.044 115.700 0.211 0.000 2.557 291 S HA 0.100 4.570 4.470 0.000 0.000 0.223 291 S C 0.403 175.068 174.600 0.108 0.000 0.969 291 S CA -0.201 58.144 58.200 0.242 0.000 0.927 291 S CB -0.993 62.448 63.200 0.402 0.000 0.806 291 S HN 0.160 nan 8.310 nan 0.000 0.489 292 N N 1.900 120.644 118.700 0.073 0.000 2.746 292 N HA -0.151 4.589 4.740 0.000 0.000 0.250 292 N C -0.741 174.804 175.510 0.057 0.000 1.055 292 N CA 0.163 53.243 53.050 0.051 0.000 0.699 292 N CB -1.576 36.927 38.487 0.028 0.000 0.919 292 N HN 0.193 nan 8.380 nan 0.000 0.548 293 I N 0.491 121.080 120.570 0.031 0.000 2.618 293 I HA 0.224 4.394 4.170 0.000 0.000 0.284 293 I C 1.900 178.120 176.117 0.172 0.000 1.146 293 I CA 0.331 61.643 61.300 0.020 0.000 1.425 293 I CB -0.113 37.897 38.000 0.017 0.000 1.383 293 I HN 0.367 nan 8.210 nan 0.000 0.562 294 G N 5.915 114.896 108.800 0.301 0.000 2.504 294 G HA2 0.351 4.311 3.960 0.000 0.000 0.288 294 G HA3 0.351 4.311 3.960 0.000 0.000 0.288 294 G C -0.051 175.000 174.900 0.253 0.000 1.182 294 G CA -0.518 44.727 45.100 0.241 0.000 0.894 294 G HN 0.568 nan 8.290 nan 0.000 0.521 295 Q N -0.733 119.180 119.800 0.189 0.000 2.474 295 Q HA 0.435 4.775 4.340 0.000 0.000 0.256 295 Q C 0.491 176.609 176.000 0.196 0.000 1.048 295 Q CA 0.448 56.376 55.803 0.209 0.000 0.922 295 Q CB 0.926 29.743 28.738 0.131 0.000 1.288 295 Q HN 0.710 nan 8.270 nan 0.000 0.484 296 G N -0.051 108.893 108.800 0.241 0.000 2.871 296 G HA2 0.488 4.448 3.960 0.000 0.000 0.282 296 G HA3 0.488 4.448 3.960 0.000 0.000 0.282 296 G C -1.273 173.665 174.900 0.064 0.000 1.212 296 G CA -0.527 44.586 45.100 0.021 0.000 0.812 296 G HN 0.443 nan 8.290 nan 0.000 0.547 297 T N 0.869 115.384 114.554 -0.064 0.000 2.824 297 T HA 0.654 5.004 4.350 0.000 0.000 0.280 297 T C -0.380 174.366 174.700 0.076 0.000 0.995 297 T CA -0.126 61.983 62.100 0.015 0.000 1.009 297 T CB 1.414 70.270 68.868 -0.019 0.000 0.955 297 T HN 0.334 nan 8.240 nan 0.000 0.452 298 L N 2.779 124.082 121.223 0.133 0.000 2.334 298 L HA 0.598 4.938 4.340 0.000 0.000 0.276 298 L C -0.028 176.918 176.870 0.127 0.000 1.014 298 L CA -0.821 54.123 54.840 0.174 0.000 0.815 298 L CB 1.478 43.653 42.059 0.195 0.000 1.268 298 L HN 0.508 nan 8.230 nan 0.000 0.428 299 E N 2.772 123.060 120.200 0.147 0.000 2.260 299 E HA 0.363 4.713 4.350 0.000 0.000 0.266 299 E C -2.569 174.113 176.600 0.137 0.000 0.887 299 E CA -1.868 54.601 56.400 0.116 0.000 0.777 299 E CB 2.169 31.921 29.700 0.086 0.000 1.205 299 E HN 0.220 nan 8.360 nan 0.000 0.414 300 P HA -0.036 nan 4.420 nan 0.000 0.270 300 P C 1.018 178.371 177.300 0.089 0.000 1.223 300 P CA 0.098 63.246 63.100 0.080 0.000 0.785 300 P CB 0.612 32.348 31.700 0.060 0.000 0.923 301 S N 0.753 116.495 115.700 0.071 0.000 2.400 301 S HA -0.190 4.280 4.470 0.000 0.000 0.232 301 S C 1.154 175.795 174.600 0.068 0.000 1.025 301 S CA 1.365 59.607 58.200 0.070 0.000 0.993 301 S CB -1.149 62.083 63.200 0.053 0.000 0.808 301 S HN 0.620 nan 8.310 nan 0.000 0.478 302 N N 0.830 119.564 118.700 0.058 0.000 2.362 302 N HA 0.207 4.947 4.740 0.000 0.000 0.211 302 N C -0.392 175.149 175.510 0.051 0.000 1.170 302 N CA -0.323 52.757 53.050 0.049 0.000 0.828 302 N CB -0.613 37.895 38.487 0.036 0.000 1.034 302 N HN 0.380 nan 8.380 nan 0.000 0.475 303 I N 0.619 121.234 120.570 0.074 0.000 2.440 303 I HA 0.155 4.325 4.170 0.000 0.000 0.294 303 I C 0.355 176.518 176.117 0.077 0.000 0.995 303 I CA -0.563 60.781 61.300 0.074 0.000 1.306 303 I CB 1.494 39.561 38.000 0.111 0.000 1.407 303 I HN 0.091 nan 8.210 nan 0.000 0.501 304 S N 6.394 122.113 115.700 0.032 0.000 2.564 304 S HA 0.117 4.587 4.470 0.000 0.000 0.278 304 S C 1.340 175.958 174.600 0.030 0.000 1.333 304 S CA -0.518 57.692 58.200 0.017 0.000 1.048 304 S CB 0.521 63.714 63.200 -0.012 0.000 0.900 304 S HN 0.608 nan 8.310 nan 0.000 0.505 305 M N 3.546 123.151 119.600 0.009 0.000 2.346 305 M HA -0.076 4.404 4.480 0.000 0.000 0.263 305 M C 2.276 178.521 176.300 -0.091 0.000 1.064 305 M CA 1.707 56.993 55.300 -0.023 0.000 1.083 305 M CB -2.081 30.417 32.600 -0.171 0.000 1.399 305 M HN 0.961 nan 8.290 nan 0.000 0.435 306 T N -2.770 111.710 114.554 -0.125 0.000 2.977 306 T HA -0.048 4.302 4.350 0.000 0.000 0.271 306 T C 1.706 176.289 174.700 -0.194 0.000 1.105 306 T CA 1.440 63.446 62.100 -0.156 0.000 1.116 306 T CB -0.482 68.352 68.868 -0.058 0.000 0.878 306 T HN 0.274 nan 8.240 nan 0.000 0.509 307 S N 0.851 116.377 115.700 -0.290 0.000 2.500 307 S HA 0.117 4.587 4.470 0.000 0.000 0.239 307 S C 0.527 174.574 174.600 -0.922 0.000 0.989 307 S CA 0.583 58.431 58.200 -0.587 0.000 0.951 307 S CB -0.444 62.315 63.200 -0.736 0.000 0.759 307 S HN 0.689 nan 8.310 nan 0.000 0.523 308 F N 0.905 120.782 119.950 -0.122 0.000 2.683 308 F HA 0.347 4.874 4.527 0.000 0.000 0.306 308 F C 0.648 176.388 175.800 -0.100 0.000 1.102 308 F CA -0.916 57.027 58.000 -0.096 0.000 1.244 308 F CB 0.162 39.082 39.000 -0.134 0.000 1.029 308 F HN 0.059 nan 8.300 nan 0.000 0.545 309 E N 4.737 124.901 120.200 -0.059 0.000 2.324 309 E HA 0.114 4.464 4.350 0.000 0.000 0.271 309 E C -2.328 174.308 176.600 0.061 0.000 1.028 309 E CA -2.082 54.305 56.400 -0.021 0.000 0.890 309 E CB 0.884 30.569 29.700 -0.025 0.000 1.004 309 E HN -0.072 nan 8.360 nan 0.000 0.431 310 P HA 0.055 nan 4.420 nan 0.000 0.275 310 P C -0.900 176.465 177.300 0.107 0.000 1.228 310 P CA -0.250 62.923 63.100 0.122 0.000 0.786 310 P CB 1.036 32.832 31.700 0.160 0.000 0.927 311 A N 3.564 126.429 122.820 0.075 0.000 2.466 311 A HA 0.055 4.375 4.320 0.000 0.000 0.238 311 A C 0.736 178.364 177.584 0.072 0.000 1.074 311 A CA -0.226 51.847 52.037 0.060 0.000 0.774 311 A CB -0.281 18.740 19.000 0.036 0.000 1.015 311 A HN 0.619 nan 8.150 nan 0.000 0.498 312 R N 0.833 121.368 120.500 0.058 0.000 2.583 312 R HA -0.075 4.265 4.340 0.000 0.000 0.274 312 R C -0.213 176.116 176.300 0.048 0.000 0.998 312 R CA 0.110 56.241 56.100 0.052 0.000 1.081 312 R CB 0.155 30.472 30.300 0.029 0.000 0.940 312 R HN 0.771 nan 8.270 nan 0.000 0.413 313 N N 5.705 124.439 118.700 0.057 0.000 2.402 313 N HA 0.098 4.838 4.740 0.000 0.000 0.252 313 N C -1.896 173.633 175.510 0.031 0.000 1.118 313 N CA -2.119 50.963 53.050 0.053 0.000 0.945 313 N CB 1.319 39.851 38.487 0.074 0.000 1.147 313 N HN 0.408 nan 8.380 nan 0.000 0.495 314 P HA -0.094 nan 4.420 nan 0.000 0.225 314 P C 1.297 178.593 177.300 -0.007 0.000 1.148 314 P CA 0.868 63.970 63.100 0.004 0.000 0.779 314 P CB -0.075 31.625 31.700 0.001 0.000 0.780 315 I N -4.814 115.752 120.570 -0.007 0.000 3.444 315 I HA 0.120 4.290 4.170 0.000 0.000 0.287 315 I C -0.225 175.858 176.117 -0.056 0.000 1.302 315 I CA 0.043 61.320 61.300 -0.037 0.000 1.368 315 I CB -0.807 37.168 38.000 -0.042 0.000 1.048 315 I HN -0.292 nan 8.210 nan 0.000 0.487 316 S N 1.839 117.529 115.700 -0.017 0.000 3.667 316 S HA -0.085 4.385 4.470 0.000 0.000 0.405 316 S C -1.722 172.868 174.600 -0.016 0.000 0.913 316 S CA 0.303 58.497 58.200 -0.009 0.000 1.288 316 S CB -1.760 61.427 63.200 -0.023 0.000 0.905 316 S HN 0.631 nan 8.310 nan 0.000 0.550 317 P HA 0.426 nan 4.420 nan 0.000 0.274 317 P C -2.580 174.826 177.300 0.177 0.000 1.256 317 P CA -1.429 61.737 63.100 0.111 0.000 0.795 317 P CB -0.339 31.532 31.700 0.285 0.000 1.038 318 P HA 0.013 nan 4.420 nan 0.000 0.268 318 P C -0.148 177.338 177.300 0.310 0.000 1.205 318 P CA -0.147 63.119 63.100 0.277 0.000 0.771 318 P CB 0.148 32.052 31.700 0.339 0.000 0.858 319 V N 3.386 123.416 119.914 0.192 0.000 2.811 319 V HA 0.284 4.404 4.120 0.000 0.000 0.302 319 V C -0.509 175.677 176.094 0.152 0.000 1.063 319 V CA -0.420 61.949 62.300 0.115 0.000 1.088 319 V CB 0.118 31.963 31.823 0.037 0.000 0.982 319 V HN 0.309 nan 8.190 nan 0.000 0.485 320 F N 6.091 125.904 119.950 -0.229 0.000 2.375 320 F HA 0.481 5.008 4.527 0.000 0.000 0.362 320 F C 0.134 175.824 175.800 -0.183 0.000 1.129 320 F CA -1.146 56.667 58.000 -0.312 0.000 1.154 320 F CB 0.102 38.669 39.000 -0.721 0.000 1.205 320 F HN 0.747 nan 8.300 nan 0.000 0.513 321 N N 6.707 125.218 118.700 -0.315 0.000 2.437 321 N HA 0.120 4.860 4.740 0.000 0.000 0.243 321 N C 0.703 175.840 175.510 -0.620 0.000 1.041 321 N CA -0.061 52.767 53.050 -0.370 0.000 0.940 321 N CB 0.686 39.091 38.487 -0.137 0.000 1.133 321 N HN 0.793 nan 8.380 nan 0.000 0.506 322 M N 1.661 120.832 119.600 -0.715 0.000 2.630 322 M HA -0.024 4.456 4.480 0.000 0.000 0.254 322 M C 0.767 176.898 176.300 -0.283 0.000 1.092 322 M CA 0.496 55.443 55.300 -0.589 0.000 1.087 322 M CB 0.053 32.351 32.600 -0.503 0.000 1.453 322 M HN 0.383 nan 8.290 nan 0.000 0.509 323 N N 0.765 119.337 118.700 -0.213 0.000 2.446 323 N HA -0.085 4.655 4.740 0.000 0.000 0.179 323 N C 1.360 176.823 175.510 -0.077 0.000 1.054 323 N CA 0.763 53.741 53.050 -0.119 0.000 0.905 323 N CB -0.037 38.394 38.487 -0.094 0.000 0.973 323 N HN 0.635 nan 8.380 nan 0.000 0.448 324 Q N 0.424 120.180 119.800 -0.074 0.000 2.365 324 Q HA 0.112 4.452 4.340 0.000 0.000 0.203 324 Q C -0.505 175.500 176.000 0.009 0.000 0.929 324 Q CA -0.062 55.731 55.803 -0.017 0.000 0.948 324 Q CB -0.207 28.537 28.738 0.010 0.000 1.043 324 Q HN -0.073 nan 8.270 nan 0.000 0.505 325 N N 1.579 120.274 118.700 -0.008 0.000 2.701 325 N HA -0.212 4.528 4.740 0.000 0.000 0.250 325 N C -0.502 175.057 175.510 0.083 0.000 1.046 325 N CA 1.388 54.454 53.050 0.028 0.000 0.733 325 N CB -1.680 36.819 38.487 0.019 0.000 0.973 325 N HN 0.753 nan 8.380 nan 0.000 0.541 326 I N -2.301 118.346 120.570 0.127 0.000 2.306 326 I HA 0.380 4.550 4.170 0.000 0.000 0.288 326 I C -1.398 174.918 176.117 0.332 0.000 1.036 326 I CA -1.870 59.555 61.300 0.208 0.000 1.221 326 I CB 1.834 39.963 38.000 0.216 0.000 1.385 326 I HN -0.220 nan 8.210 nan 0.000 0.472 327 P HA -0.046 nan 4.420 nan 0.000 0.240 327 P C -0.202 177.391 177.300 0.488 0.000 1.190 327 P CA 0.762 64.109 63.100 0.411 0.000 0.781 327 P CB -0.040 31.824 31.700 0.274 0.000 0.931 328 Y N 1.066 121.546 120.300 0.301 0.000 2.320 328 Y HA 0.449 4.999 4.550 0.000 0.000 0.334 328 Y C -1.107 174.935 175.900 0.237 0.000 1.055 328 Y CA -1.305 56.934 58.100 0.233 0.000 1.143 328 Y CB 0.656 39.216 38.460 0.167 0.000 1.193 328 Y HN -0.200 nan 8.280 nan 0.000 0.477 329 Y N 5.160 125.003 120.300 -0.760 0.000 2.373 329 Y HA 0.700 5.250 4.550 0.000 0.000 0.336 329 Y C -1.077 174.227 175.900 -0.994 0.000 0.979 329 Y CA -1.146 56.533 58.100 -0.701 0.000 1.080 329 Y CB 1.229 39.345 38.460 -0.574 0.000 1.190 329 Y HN 0.840 nan 8.280 nan 0.000 0.446 330 A N 4.719 126.840 122.820 -1.165 0.000 2.310 330 A HA 0.389 4.709 4.320 0.000 0.000 0.300 330 A C 0.115 177.301 177.584 -0.664 0.000 1.269 330 A CA -0.253 51.361 52.037 -0.705 0.000 0.909 330 A CB -0.030 18.810 19.000 -0.267 0.000 1.144 330 A HN 0.714 nan 8.150 nan 0.000 0.540 331 S N 1.667 117.104 115.700 -0.438 0.000 2.544 331 S HA 0.167 4.637 4.470 0.000 0.000 0.290 331 S C 1.139 175.507 174.600 -0.387 0.000 1.276 331 S CA -0.016 57.976 58.200 -0.346 0.000 1.075 331 S CB 0.074 63.053 63.200 -0.368 0.000 0.849 331 S HN 0.732 nan 8.310 nan 0.000 0.494 332 R N 2.875 123.094 120.500 -0.468 0.000 2.551 332 R HA 0.170 4.510 4.340 0.000 0.000 0.202 332 R C -0.785 175.038 176.300 -0.795 0.000 0.861 332 R CA 0.508 56.138 56.100 -0.783 0.000 1.018 332 R CB 0.151 29.637 30.300 -1.356 0.000 1.435 332 R HN 0.590 nan 8.270 nan 0.000 0.659 333 F N 0.847 120.762 119.950 -0.058 0.000 2.403 333 F HA 0.654 5.181 4.527 0.000 0.000 0.355 333 F C 0.723 176.496 175.800 -0.045 0.000 1.119 333 F CA -0.523 57.455 58.000 -0.036 0.000 1.007 333 F CB 1.964 40.959 39.000 -0.008 0.000 1.194 333 F HN 0.225 nan 8.300 nan 0.000 0.443 334 G N 0.640 109.490 108.800 0.083 0.000 2.350 334 G HA2 0.227 4.187 3.960 0.000 0.000 0.282 334 G HA3 0.227 4.187 3.960 0.000 0.000 0.282 334 G C -1.872 173.017 174.900 -0.018 0.000 1.314 334 G CA -0.886 44.230 45.100 0.027 0.000 0.915 334 G HN 0.466 nan 8.290 nan 0.000 0.499 335 V N -0.019 119.881 119.914 -0.023 0.000 2.811 335 V HA 0.573 4.693 4.120 0.000 0.000 0.302 335 V C -0.033 176.016 176.094 -0.075 0.000 1.063 335 V CA -0.179 62.099 62.300 -0.036 0.000 1.088 335 V CB 1.169 32.982 31.823 -0.017 0.000 0.982 335 V HN 1.004 nan 8.190 nan 0.000 0.485 336 L N 6.606 127.784 121.223 -0.074 0.000 2.294 336 L HA 0.574 4.914 4.340 0.000 0.000 0.283 336 L C -0.218 176.609 176.870 -0.071 0.000 1.015 336 L CA 0.237 55.020 54.840 -0.094 0.000 0.831 336 L CB 1.248 43.250 42.059 -0.095 0.000 1.217 336 L HN 0.642 nan 8.230 nan 0.000 0.420 337 E N 2.752 122.925 120.200 -0.045 0.000 2.191 337 E HA 0.431 4.782 4.350 0.000 0.000 0.274 337 E C -0.882 175.666 176.600 -0.087 0.000 0.948 337 E CA -0.508 55.854 56.400 -0.063 0.000 0.802 337 E CB 1.933 31.647 29.700 0.024 0.000 1.137 337 E HN 0.483 nan 8.360 nan 0.000 0.397 338 S N 2.000 117.541 115.700 -0.265 0.000 2.429 338 S HA 0.491 4.962 4.470 0.000 0.000 0.302 338 S C -0.926 173.428 174.600 -0.410 0.000 1.115 338 S CA -0.499 57.584 58.200 -0.194 0.000 1.095 338 S CB 0.197 63.315 63.200 -0.137 0.000 0.987 338 S HN 0.279 nan 8.310 nan 0.000 0.474 339 Y N 1.043 121.331 120.300 -0.020 0.000 2.570 339 Y HA 0.574 5.124 4.550 0.000 0.000 0.345 339 Y C 0.332 176.238 175.900 0.009 0.000 1.014 339 Y CA -1.170 56.929 58.100 -0.002 0.000 1.063 339 Y CB 1.393 39.861 38.460 0.014 0.000 1.272 339 Y HN 0.446 nan 8.280 nan 0.000 0.477 340 R N 3.787 124.376 120.500 0.148 0.000 2.343 340 R HA 0.504 4.844 4.340 0.000 0.000 0.320 340 R C -2.903 173.410 176.300 0.022 0.000 0.956 340 R CA -1.754 54.388 56.100 0.071 0.000 0.836 340 R CB 1.104 31.417 30.300 0.022 0.000 1.151 340 R HN 0.446 nan 8.270 nan 0.000 0.450 341 P HA 0.272 nan 4.420 nan 0.000 0.281 341 P C -0.776 176.211 177.300 -0.521 0.000 1.281 341 P CA -0.604 62.391 63.100 -0.176 0.000 0.811 341 P CB 1.226 32.869 31.700 -0.094 0.000 1.154 342 I N -0.153 120.150 120.570 -0.444 0.000 2.493 342 I HA 0.454 4.624 4.170 0.000 0.000 0.298 342 I C -1.075 174.763 176.117 -0.466 0.000 0.998 342 I CA -0.948 60.061 61.300 -0.485 0.000 1.137 342 I CB 0.743 38.637 38.000 -0.177 0.000 1.310 342 I HN 0.067 nan 8.210 nan 0.000 0.445 343 F N 3.684 123.648 119.950 0.022 0.000 2.546 343 F HA 0.648 5.175 4.527 0.000 0.000 0.320 343 F C 0.309 176.108 175.800 -0.001 0.000 1.076 343 F CA -0.746 57.258 58.000 0.007 0.000 0.928 343 F CB 2.045 41.047 39.000 0.003 0.000 1.189 343 F HN 0.394 nan 8.300 nan 0.000 0.465 344 T N -1.300 113.370 114.554 0.194 0.000 2.916 344 T HA 0.838 5.188 4.350 0.000 0.000 0.292 344 T C 0.026 174.766 174.700 0.066 0.000 1.055 344 T CA -0.227 61.933 62.100 0.100 0.000 1.009 344 T CB 1.556 70.454 68.868 0.051 0.000 1.118 344 T HN 1.635 nan 8.240 nan 0.000 0.497 345 G N 1.413 110.233 108.800 0.032 0.000 2.593 345 G HA2 -0.200 3.760 3.960 0.000 0.000 0.237 345 G HA3 -0.200 3.760 3.960 0.000 0.000 0.237 345 G C 0.828 175.717 174.900 -0.017 0.000 1.312 345 G CA 0.746 45.846 45.100 0.001 0.000 0.896 345 G HN 2.068 nan 8.290 nan 0.000 0.574 346 S N -0.849 114.823 115.700 -0.047 0.000 2.548 346 S HA 0.410 4.880 4.470 0.000 0.000 0.215 346 S C 1.179 175.695 174.600 -0.140 0.000 0.976 346 S CA 1.040 59.195 58.200 -0.074 0.000 0.908 346 S CB 0.216 63.378 63.200 -0.063 0.000 0.781 346 S HN 1.697 nan 8.310 nan 0.000 0.519 347 L N 3.634 124.763 121.223 -0.157 0.000 2.559 347 L HA 0.365 4.705 4.340 0.000 0.000 0.274 347 L C -0.379 176.147 176.870 -0.573 0.000 1.205 347 L CA 0.569 55.252 54.840 -0.262 0.000 0.907 347 L CB -0.181 41.773 42.059 -0.175 0.000 1.153 347 L HN 0.266 nan 8.230 nan 0.000 0.490 348 N N 2.376 120.705 118.700 -0.618 0.000 2.581 348 N HA 0.137 4.878 4.740 0.000 0.000 0.279 348 N C 0.416 175.614 175.510 -0.519 0.000 1.124 348 N CA 0.411 52.896 53.050 -0.942 0.000 0.833 348 N CB 1.416 39.582 38.487 -0.535 0.000 1.338 348 N HN 0.770 nan 8.380 nan 0.000 0.533 349 T N -0.550 113.740 114.554 -0.439 0.000 3.081 349 T HA 0.277 4.627 4.350 0.000 0.000 0.255 349 T C 1.081 175.857 174.700 0.127 0.000 1.113 349 T CA 0.663 62.764 62.100 0.001 0.000 1.082 349 T CB -0.046 68.948 68.868 0.210 0.000 0.939 349 T HN 0.673 nan 8.240 nan 0.000 0.506 350 G N 1.228 110.139 108.800 0.184 0.000 2.645 350 G HA2 -0.200 3.760 3.960 0.000 0.000 0.246 350 G HA3 -0.200 3.760 3.960 0.000 0.000 0.246 350 G C -0.146 174.925 174.900 0.285 0.000 1.322 350 G CA -0.349 44.891 45.100 0.233 0.000 0.898 350 G HN 0.646 nan 8.290 nan 0.000 0.573 351 S N -0.583 115.226 115.700 0.181 0.000 2.579 351 S HA 0.505 4.975 4.470 0.000 0.000 0.275 351 S C 0.623 175.313 174.600 0.150 0.000 1.345 351 S CA 0.186 58.475 58.200 0.148 0.000 1.031 351 S CB 0.437 63.693 63.200 0.094 0.000 0.892 351 S HN 0.602 nan 8.310 nan 0.000 0.529 352 I N 2.517 123.183 120.570 0.160 0.000 2.418 352 I HA 0.293 4.463 4.170 0.000 0.000 0.287 352 I C -0.731 175.456 176.117 0.117 0.000 1.008 352 I CA -0.754 60.631 61.300 0.143 0.000 1.104 352 I CB 1.683 39.805 38.000 0.203 0.000 1.264 352 I HN 0.400 nan 8.210 nan 0.000 0.438 353 D N 5.790 126.199 120.400 0.014 0.000 2.210 353 D HA 0.404 5.044 4.640 0.000 0.000 0.249 353 D C -0.484 175.723 176.300 -0.155 0.000 1.062 353 D CA -0.099 53.880 54.000 -0.035 0.000 0.891 353 D CB 2.530 43.276 40.800 -0.089 0.000 1.186 353 D HN 0.045 nan 8.370 nan 0.000 0.432 354 V N 2.408 122.231 119.914 -0.152 0.000 2.444 354 V HA 0.342 4.462 4.120 0.000 0.000 0.294 354 V C 0.134 176.044 176.094 -0.308 0.000 1.022 354 V CA -0.898 61.175 62.300 -0.378 0.000 0.850 354 V CB 1.701 33.227 31.823 -0.495 0.000 0.992 354 V HN 0.328 nan 8.190 nan 0.000 0.426 355 R N 4.750 125.022 120.500 -0.381 0.000 2.297 355 R HA 0.733 5.073 4.340 0.000 0.000 0.308 355 R C -0.751 175.283 176.300 -0.444 0.000 1.029 355 R CA -0.085 55.811 56.100 -0.339 0.000 0.929 355 R CB 0.977 31.083 30.300 -0.323 0.000 1.046 355 R HN 0.730 nan 8.270 nan 0.000 0.461 356 M N 3.588 122.930 119.600 -0.429 0.000 2.197 356 M HA 0.334 4.814 4.480 0.000 0.000 0.301 356 M C -1.053 174.971 176.300 -0.460 0.000 0.987 356 M CA -0.350 54.530 55.300 -0.700 0.000 0.921 356 M CB 2.294 34.417 32.600 -0.795 0.000 1.569 356 M HN 0.485 nan 8.290 nan 0.000 0.431 357 Q N 3.130 122.645 119.800 -0.474 0.000 2.269 357 Q HA 0.439 4.779 4.340 0.000 0.000 0.263 357 Q C -1.712 174.207 176.000 -0.135 0.000 0.983 357 Q CA -0.513 55.178 55.803 -0.187 0.000 0.777 357 Q CB 2.438 31.125 28.738 -0.085 0.000 1.273 357 Q HN 0.625 nan 8.270 nan 0.000 0.440 358 V N 3.619 123.523 119.914 -0.017 0.000 2.572 358 V HA 0.302 4.422 4.120 0.000 0.000 0.291 358 V C -0.043 176.129 176.094 0.130 0.000 1.039 358 V CA 0.557 62.901 62.300 0.073 0.000 1.055 358 V CB 1.119 33.010 31.823 0.113 0.000 0.969 358 V HN 0.828 nan 8.190 nan 0.000 0.482 359 T N 7.176 121.848 114.554 0.196 0.000 2.912 359 T HA 0.447 4.797 4.350 0.000 0.000 0.299 359 T C -2.920 171.892 174.700 0.187 0.000 1.052 359 T CA -1.228 61.005 62.100 0.222 0.000 0.996 359 T CB 2.281 71.335 68.868 0.312 0.000 1.070 359 T HN 0.447 nan 8.240 nan 0.000 0.465 360 P HA 0.397 nan 4.420 nan 0.000 0.287 360 P C -0.957 176.348 177.300 0.008 0.000 1.294 360 P CA -0.426 62.707 63.100 0.056 0.000 0.776 360 P CB 0.680 32.395 31.700 0.026 0.000 0.889 361 V N 5.709 125.605 119.914 -0.029 0.000 2.357 361 V HA 0.148 4.268 4.120 0.000 0.000 0.284 361 V C 0.474 176.493 176.094 -0.125 0.000 1.018 361 V CA -0.833 61.383 62.300 -0.140 0.000 0.841 361 V CB 1.388 33.055 31.823 -0.260 0.000 0.991 361 V HN 0.404 nan 8.190 nan 0.000 0.437 362 L N 6.123 127.240 121.223 -0.176 0.000 2.407 362 L HA 0.548 4.888 4.340 0.000 0.000 0.282 362 L C 0.884 177.650 176.870 -0.173 0.000 1.110 362 L CA 0.591 55.345 54.840 -0.144 0.000 0.863 362 L CB 0.238 42.216 42.059 -0.135 0.000 1.207 362 L HN 0.780 nan 8.230 nan 0.000 0.454 363 A N 3.096 125.881 122.820 -0.059 0.000 2.409 363 A HA 0.283 4.603 4.320 0.000 0.000 0.246 363 A C 1.430 178.958 177.584 -0.093 0.000 1.099 363 A CA 0.373 52.361 52.037 -0.081 0.000 0.789 363 A CB -0.046 18.973 19.000 0.032 0.000 1.053 363 A HN 0.893 nan 8.150 nan 0.000 0.503 364 T N -1.176 113.316 114.554 -0.102 0.000 3.007 364 T HA -0.135 4.215 4.350 0.000 0.000 0.270 364 T C 0.936 175.606 174.700 -0.050 0.000 1.107 364 T CA 1.213 63.264 62.100 -0.082 0.000 1.118 364 T CB -0.570 68.250 68.868 -0.079 0.000 0.889 364 T HN 0.809 nan 8.240 nan 0.000 0.506 365 N N 1.710 120.394 118.700 -0.027 0.000 2.449 365 N HA -0.025 4.715 4.740 0.000 0.000 0.191 365 N C 0.147 175.647 175.510 -0.017 0.000 1.161 365 N CA 0.101 53.146 53.050 -0.008 0.000 0.863 365 N CB -0.866 37.635 38.487 0.024 0.000 0.980 365 N HN 0.288 nan 8.380 nan 0.000 0.458 366 N N -1.729 116.951 118.700 -0.034 0.000 2.753 366 N HA -0.159 4.581 4.740 0.000 0.000 0.251 366 N C -1.000 174.464 175.510 -0.077 0.000 1.097 366 N CA 1.313 54.331 53.050 -0.055 0.000 0.786 366 N CB -1.968 36.490 38.487 -0.050 0.000 1.137 366 N HN 0.406 nan 8.380 nan 0.000 0.566 367 T N 0.031 114.534 114.554 -0.085 0.000 2.925 367 T HA 0.398 4.748 4.350 0.000 0.000 0.285 367 T C 0.313 174.853 174.700 -0.267 0.000 1.021 367 T CA -0.130 61.843 62.100 -0.212 0.000 1.042 367 T CB 2.135 70.817 68.868 -0.311 0.000 1.037 367 T HN -0.052 nan 8.240 nan 0.000 0.481 368 T N 2.583 116.919 114.554 -0.364 0.000 2.799 368 T HA 0.541 4.891 4.350 0.000 0.000 0.286 368 T C -1.324 173.051 174.700 -0.542 0.000 0.973 368 T CA -0.160 61.764 62.100 -0.293 0.000 1.035 368 T CB -0.000 68.759 68.868 -0.182 0.000 0.932 368 T HN 0.378 nan 8.240 nan 0.000 0.469 369 Y N 2.855 123.016 120.300 -0.232 0.000 2.409 369 Y HA 0.412 4.962 4.550 0.000 0.000 0.343 369 Y C 0.563 176.431 175.900 -0.053 0.000 0.973 369 Y CA -1.258 56.662 58.100 -0.300 0.000 1.064 369 Y CB 1.319 39.467 38.460 -0.519 0.000 1.207 369 Y HN 0.471 nan 8.280 nan 0.000 0.452 370 N N 3.760 122.594 118.700 0.222 0.000 2.406 370 N HA 0.347 5.087 4.740 0.000 0.000 0.251 370 N C -1.150 174.568 175.510 0.347 0.000 1.069 370 N CA -0.078 53.118 53.050 0.244 0.000 0.947 370 N CB 0.966 39.574 38.487 0.201 0.000 1.111 370 N HN 0.446 nan 8.380 nan 0.000 0.497 371 L N 1.705 123.127 121.223 0.331 0.000 2.256 371 L HA 0.630 4.970 4.340 0.000 0.000 0.261 371 L C 0.134 177.218 176.870 0.357 0.000 1.022 371 L CA -0.756 54.320 54.840 0.392 0.000 0.828 371 L CB 1.217 43.559 42.059 0.471 0.000 1.374 371 L HN 0.342 nan 8.230 nan 0.000 0.436 372 I N 1.027 121.785 120.570 0.312 0.000 2.355 372 I HA 0.586 4.756 4.170 0.000 0.000 0.288 372 I C -0.268 175.795 176.117 -0.090 0.000 0.999 372 I CA -0.699 60.632 61.300 0.052 0.000 1.163 372 I CB 1.564 39.555 38.000 -0.015 0.000 1.316 372 I HN 0.546 nan 8.210 nan 0.000 0.454 373 A N 7.083 129.611 122.820 -0.485 0.000 2.289 373 A HA 0.698 5.018 4.320 0.000 0.000 0.298 373 A C -0.884 176.301 177.584 -0.665 0.000 1.208 373 A CA -0.178 51.300 52.037 -0.931 0.000 0.845 373 A CB 0.009 18.248 19.000 -1.267 0.000 1.125 373 A HN 0.607 nan 8.150 nan 0.000 0.517 374 F N 1.753 121.356 119.950 -0.579 0.000 2.375 374 F HA 0.354 4.881 4.527 0.000 0.000 0.361 374 F C 0.594 176.096 175.800 -0.497 0.000 1.117 374 F CA -0.186 57.493 58.000 -0.536 0.000 1.037 374 F CB 2.267 40.986 39.000 -0.467 0.000 1.192 374 F HN 0.434 nan 8.300 nan 0.000 0.452 375 T N 4.637 118.956 114.554 -0.391 0.000 2.756 375 T HA 0.375 4.725 4.350 0.000 0.000 0.290 375 T C -0.519 173.886 174.700 -0.492 0.000 0.985 375 T CA -0.394 61.523 62.100 -0.306 0.000 0.955 375 T CB 0.124 68.844 68.868 -0.247 0.000 0.930 375 T HN 0.167 nan 8.240 nan 0.000 0.451 376 F N 2.968 122.587 119.950 -0.550 0.000 2.421 376 F HA 0.277 4.804 4.527 0.000 0.000 0.358 376 F C 1.191 176.670 175.800 -0.536 0.000 1.115 376 F CA -0.674 56.951 58.000 -0.626 0.000 1.160 376 F CB 0.786 39.104 39.000 -1.135 0.000 1.123 376 F HN 0.358 nan 8.300 nan 0.000 0.508 377 Q N 3.953 123.546 119.800 -0.344 0.000 2.462 377 Q HA 0.334 4.674 4.340 0.000 0.000 0.247 377 Q C -0.924 175.049 176.000 -0.045 0.000 1.044 377 Q CA -0.630 54.888 55.803 -0.475 0.000 0.803 377 Q CB 1.210 29.409 28.738 -0.898 0.000 1.190 377 Q HN 0.603 nan 8.270 nan 0.000 0.507 378 C N 1.148 120.544 119.300 0.161 0.000 2.644 378 C HA 0.264 4.724 4.460 0.000 0.000 0.417 378 C C 1.945 177.043 174.990 0.180 0.000 1.304 378 C CA -0.073 59.061 59.018 0.192 0.000 2.035 378 C CB 0.189 28.067 27.740 0.231 0.000 2.673 378 C HN 0.988 nan 8.230 nan 0.000 0.602 379 A N 2.795 125.700 122.820 0.141 0.000 1.930 379 A HA 0.039 4.359 4.320 0.000 0.000 0.217 379 A C 1.129 178.772 177.584 0.099 0.000 1.175 379 A CA 1.324 53.429 52.037 0.114 0.000 0.627 379 A CB -0.102 18.955 19.000 0.095 0.000 0.815 379 A HN 0.756 nan 8.150 nan 0.000 0.443 380 S N -1.363 114.390 115.700 0.088 0.000 2.526 380 S HA 0.650 5.120 4.470 0.000 0.000 0.293 380 S C -0.013 174.616 174.600 0.047 0.000 1.092 380 S CA -0.295 57.935 58.200 0.050 0.000 0.980 380 S CB 1.681 64.888 63.200 0.012 0.000 1.048 380 S HN 0.727 nan 8.310 nan 0.000 0.483 381 A N 1.280 124.123 122.820 0.038 0.000 2.386 381 A HA 0.722 5.042 4.320 0.000 0.000 0.246 381 A C 1.288 178.855 177.584 -0.029 0.000 1.089 381 A CA 0.502 52.558 52.037 0.032 0.000 0.790 381 A CB -0.307 18.718 19.000 0.040 0.000 1.042 381 A HN 1.441 nan 8.150 nan 0.000 0.497 382 G N -1.015 107.748 108.800 -0.061 0.000 3.611 382 G HA2 -0.049 3.911 3.960 0.000 0.000 0.217 382 G HA3 -0.049 3.911 3.960 0.000 0.000 0.217 382 G C 0.805 175.577 174.900 -0.213 0.000 1.023 382 G CA 0.513 45.539 45.100 -0.123 0.000 0.887 382 G HN 1.040 nan 8.290 nan 0.000 0.420 383 L N 0.799 121.812 121.223 -0.350 0.000 2.131 383 L HA 0.366 4.706 4.340 0.000 0.000 0.210 383 L C 1.541 177.907 176.870 -0.839 0.000 1.092 383 L CA 1.888 56.318 54.840 -0.685 0.000 0.759 383 L CB -0.511 40.926 42.059 -1.037 0.000 0.903 383 L HN 0.242 nan 8.230 nan 0.000 0.435 384 F N -1.414 118.451 119.950 -0.143 0.000 2.668 384 F HA 0.336 4.863 4.527 0.000 0.000 0.301 384 F C 0.680 176.427 175.800 -0.089 0.000 1.106 384 F CA -0.852 57.062 58.000 -0.142 0.000 1.289 384 F CB -0.606 38.316 39.000 -0.129 0.000 1.006 384 F HN 0.024 nan 8.300 nan 0.000 0.535 385 N N 2.886 121.586 118.700 -0.000 0.000 2.457 385 N HA 0.190 4.930 4.740 0.000 0.000 0.250 385 N C -1.865 173.628 175.510 -0.029 0.000 0.982 385 N CA -2.181 50.866 53.050 -0.006 0.000 0.941 385 N CB 1.833 40.306 38.487 -0.025 0.000 1.120 385 N HN -0.104 nan 8.380 nan 0.000 0.505 386 P HA -0.081 nan 4.420 nan 0.000 0.225 386 P C 1.047 178.332 177.300 -0.025 0.000 1.148 386 P CA 1.120 64.210 63.100 -0.016 0.000 0.779 386 P CB 0.022 31.722 31.700 -0.001 0.000 0.780 387 T N -3.236 111.303 114.554 -0.025 0.000 3.023 387 T HA 0.033 4.383 4.350 0.000 0.000 0.266 387 T C 0.887 175.563 174.700 -0.041 0.000 1.093 387 T CA 0.206 62.289 62.100 -0.028 0.000 1.129 387 T CB -0.925 67.929 68.868 -0.023 0.000 0.899 387 T HN -0.162 nan 8.240 nan 0.000 0.491 388 V N 2.633 122.514 119.914 -0.055 0.000 2.498 388 V HA 0.434 4.554 4.120 0.000 0.000 0.279 388 V C -0.315 175.731 176.094 -0.080 0.000 1.048 388 V CA -0.872 61.382 62.300 -0.075 0.000 0.967 388 V CB 0.701 32.464 31.823 -0.100 0.000 0.988 388 V HN 0.480 nan 8.190 nan 0.000 0.473 389 N N 2.169 120.826 118.700 -0.073 0.000 2.312 389 N HA 0.897 5.637 4.740 0.000 0.000 0.296 389 N C 0.065 175.538 175.510 -0.061 0.000 1.193 389 N CA -0.009 53.002 53.050 -0.064 0.000 0.773 389 N CB 2.337 40.798 38.487 -0.044 0.000 1.435 389 N HN 1.038 nan 8.380 nan 0.000 0.484 390 G N -0.740 108.030 108.800 -0.049 0.000 2.320 390 G HA2 0.255 4.215 3.960 0.000 0.000 0.274 390 G HA3 0.255 4.215 3.960 0.000 0.000 0.274 390 G C -1.527 173.364 174.900 -0.015 0.000 1.324 390 G CA -0.327 44.758 45.100 -0.026 0.000 0.957 390 G HN 0.803 nan 8.290 nan 0.000 0.481 391 T N -2.942 111.629 114.554 0.028 0.000 2.906 391 T HA 0.782 5.132 4.350 0.000 0.000 0.295 391 T C -1.162 173.620 174.700 0.136 0.000 1.061 391 T CA -0.214 61.914 62.100 0.046 0.000 1.000 391 T CB 1.965 70.855 68.868 0.036 0.000 1.103 391 T HN 2.013 nan 8.240 nan 0.000 0.486 392 V N 1.177 121.164 119.914 0.123 0.000 2.531 392 V HA 0.849 4.969 4.120 0.000 0.000 0.301 392 V C -0.744 175.408 176.094 0.097 0.000 1.034 392 V CA -0.515 61.904 62.300 0.197 0.000 0.865 392 V CB 1.090 33.066 31.823 0.255 0.000 0.995 392 V HN 1.494 nan 8.190 nan 0.000 0.424 393 A N 7.200 130.051 122.820 0.052 0.000 2.343 393 A HA 0.884 5.204 4.320 0.000 0.000 0.316 393 A C -1.049 176.570 177.584 0.057 0.000 1.104 393 A CA -0.559 51.510 52.037 0.054 0.000 0.768 393 A CB 1.288 20.307 19.000 0.032 0.000 1.213 393 A HN 1.171 nan 8.150 nan 0.000 0.456 394 I N 1.916 122.549 120.570 0.105 0.000 2.582 394 I HA 0.778 4.948 4.170 0.000 0.000 0.292 394 I C 0.121 176.306 176.117 0.113 0.000 1.066 394 I CA 0.497 61.854 61.300 0.095 0.000 1.053 394 I CB 2.104 40.167 38.000 0.104 0.000 1.241 394 I HN 1.317 nan 8.210 nan 0.000 0.421 395 G N 6.134 114.958 108.800 0.040 0.000 2.369 395 G HA2 0.111 4.071 3.960 0.000 0.000 0.295 395 G HA3 0.111 4.071 3.960 0.000 0.000 0.295 395 G C -3.248 171.600 174.900 -0.086 0.000 1.298 395 G CA -0.895 44.094 45.100 -0.186 0.000 0.940 395 G HN 0.469 nan 8.290 nan 0.000 0.536 396 P HA 0.473 nan 4.420 nan 0.000 0.276 396 P C -0.268 176.849 177.300 -0.306 0.000 1.235 396 P CA -0.199 62.417 63.100 -0.807 0.000 0.772 396 P CB 1.511 32.816 31.700 -0.658 0.000 0.871 397 V N 4.640 124.331 119.914 -0.371 0.000 2.348 397 V HA 0.141 4.261 4.120 0.000 0.000 0.270 397 V C 0.423 176.516 176.094 -0.002 0.000 1.037 397 V CA -0.480 61.666 62.300 -0.257 0.000 0.872 397 V CB 1.373 32.954 31.823 -0.402 0.000 1.002 397 V HN 0.278 nan 8.190 nan 0.000 0.464 398 V N 5.380 125.378 119.914 0.141 0.000 2.370 398 V HA 0.418 4.538 4.120 0.000 0.000 0.283 398 V C -0.081 176.141 176.094 0.213 0.000 1.023 398 V CA -0.562 61.824 62.300 0.142 0.000 0.857 398 V CB 1.296 33.171 31.823 0.087 0.000 0.985 398 V HN 0.878 nan 8.190 nan 0.000 0.443 399 H N 3.118 122.263 119.070 0.125 0.000 2.495 399 H HA 0.590 5.146 4.556 0.000 0.000 0.348 399 H C -1.157 174.201 175.328 0.050 0.000 1.113 399 H CA -0.365 55.719 56.048 0.060 0.000 1.195 399 H CB 2.228 32.002 29.762 0.021 0.000 1.521 399 H HN 0.633 nan 8.280 nan 0.000 0.509 400 T N 4.390 118.649 114.554 -0.490 0.000 2.841 400 T HA 0.482 4.832 4.350 0.000 0.000 0.283 400 T C -0.655 173.737 174.700 -0.514 0.000 1.000 400 T CA -0.489 61.411 62.100 -0.334 0.000 0.977 400 T CB 0.547 69.321 68.868 -0.156 0.000 0.979 400 T HN 0.807 nan 8.240 nan 0.000 0.446 401 C N 1.649 120.798 119.300 -0.251 0.000 3.307 401 C HA 0.788 5.248 4.460 0.000 0.000 0.333 401 C C -3.240 171.730 174.990 -0.032 0.000 1.291 401 C CA -2.358 56.580 59.018 -0.134 0.000 1.273 401 C CB 0.804 28.529 27.740 -0.026 0.000 1.580 401 C HN 0.547 nan 8.230 nan 0.000 0.481 402 P HA 0.424 nan 4.420 nan 0.000 0.271 402 P C -0.092 177.219 177.300 0.020 0.000 1.216 402 P CA 0.589 63.689 63.100 0.000 0.000 0.776 402 P CB 0.531 32.231 31.700 -0.000 0.000 0.881 403 A N 2.859 125.684 122.820 0.008 0.000 2.287 403 A HA 0.513 4.833 4.320 0.000 0.000 0.273 403 A C 1.601 179.184 177.584 -0.001 0.000 1.091 403 A CA 0.206 52.244 52.037 0.002 0.000 0.817 403 A CB -0.088 18.889 19.000 -0.039 0.000 1.069 403 A HN 0.536 nan 8.150 nan 0.000 0.492 404 A N 0.679 123.500 122.820 0.002 0.000 1.972 404 A HA 0.120 4.440 4.320 0.000 0.000 0.219 404 A C 1.120 178.696 177.584 -0.014 0.000 1.169 404 A CA 1.705 53.747 52.037 0.008 0.000 0.635 404 A CB -0.275 18.744 19.000 0.032 0.000 0.810 404 A HN 0.970 nan 8.150 nan 0.000 0.446 405 R N -3.429 117.045 120.500 -0.043 0.000 2.716 405 R HA 0.659 4.999 4.340 0.000 0.000 0.271 405 R C -0.390 175.864 176.300 -0.076 0.000 1.028 405 R CA -0.377 55.693 56.100 -0.051 0.000 0.883 405 R CB 0.685 30.955 30.300 -0.050 0.000 1.250 405 R HN 0.232 nan 8.270 nan 0.000 0.465 406 A N 1.442 124.223 122.820 -0.064 0.000 2.429 406 A HA 0.407 4.727 4.320 0.000 0.000 0.242 406 A C -2.096 175.424 177.584 -0.106 0.000 1.088 406 A CA -1.021 50.972 52.037 -0.074 0.000 0.784 406 A CB -0.558 18.414 19.000 -0.047 0.000 1.038 406 A HN 0.536 nan 8.150 nan 0.000 0.501 407 P HA 0.254 nan 4.420 nan 0.000 0.266 407 P C -0.753 176.492 177.300 -0.092 0.000 1.195 407 P CA 0.198 63.209 63.100 -0.149 0.000 0.768 407 P CB 0.538 32.168 31.700 -0.118 0.000 0.838 408 V N -0.198 119.660 119.914 -0.094 0.000 2.709 408 V HA 0.668 4.788 4.120 0.000 0.000 0.308 408 V C 0.084 176.159 176.094 -0.031 0.000 1.062 408 V CA -0.844 61.425 62.300 -0.052 0.000 0.901 408 V CB 1.271 33.066 31.823 -0.047 0.000 1.003 408 V HN 0.613 nan 8.190 nan 0.000 0.425 409 T N 1.560 116.108 114.554 -0.011 0.000 2.828 409 T HA 0.585 4.935 4.350 0.000 0.000 0.290 409 T C 0.689 175.393 174.700 0.007 0.000 1.019 409 T CA 0.039 62.142 62.100 0.005 0.000 1.031 409 T CB 1.330 70.204 68.868 0.010 0.000 1.001 409 T HN 1.714 nan 8.240 nan 0.000 0.531 410 V N 0.000 119.924 119.914 0.016 0.000 2.409 410 V HA 0.000 4.120 4.120 0.000 0.000 0.244 410 V CA 0.000 62.310 62.300 0.017 0.000 1.235 410 V CB 0.000 31.837 31.823 0.024 0.000 1.184 410 V HN 0.000 nan 8.190 nan 0.000 0.556