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_F 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 0.000 174.700 174.700 0.001 0.000 1.109 206 T CA 0.000 62.101 62.100 0.002 0.000 1.349 206 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 207 S N 0.938 116.640 115.700 0.004 0.000 2.558 207 S HA 0.335 4.805 4.470 0.000 0.000 0.288 207 S C 1.546 176.143 174.600 -0.005 0.000 1.318 207 S CA 0.158 58.361 58.200 0.005 0.000 1.056 207 S CB 0.225 63.435 63.200 0.016 0.000 0.853 207 S HN 1.306 nan 8.310 nan 0.000 0.505 208 S N 2.789 118.485 115.700 -0.005 0.000 2.575 208 S HA 0.233 4.704 4.470 0.000 0.000 0.215 208 S C 0.138 174.731 174.600 -0.013 0.000 0.966 208 S CA -0.419 57.773 58.200 -0.014 0.000 0.911 208 S CB -0.042 63.151 63.200 -0.011 0.000 0.780 208 S HN 0.400 nan 8.310 nan 0.000 0.514 209 V N 1.244 121.159 119.914 0.002 0.000 2.680 209 V HA 0.890 5.010 4.120 0.000 0.000 0.309 209 V C -0.086 176.031 176.094 0.038 0.000 1.052 209 V CA -0.393 61.917 62.300 0.018 0.000 0.908 209 V CB 1.329 33.170 31.823 0.030 0.000 1.001 209 V HN 0.530 nan 8.190 nan 0.000 0.431 210 A N 2.958 125.820 122.820 0.069 0.000 2.587 210 A HA 1.027 5.347 4.320 0.000 0.000 0.293 210 A C -0.807 176.987 177.584 0.351 0.000 1.087 210 A CA -0.182 51.953 52.037 0.164 0.000 0.692 210 A CB 2.008 21.061 19.000 0.089 0.000 1.291 210 A HN 1.628 nan 8.150 nan 0.000 0.407 211 A N 0.250 123.314 122.820 0.407 0.000 2.454 211 A HA 0.881 5.201 4.320 0.000 0.000 0.302 211 A C -1.489 176.161 177.584 0.111 0.000 1.079 211 A CA -0.425 51.787 52.037 0.292 0.000 0.731 211 A CB 1.186 20.259 19.000 0.122 0.000 1.299 211 A HN 1.825 nan 8.150 nan 0.000 0.413 212 F N 0.761 120.433 119.950 -0.462 0.000 2.569 212 F HA 0.730 5.258 4.527 0.000 0.000 0.312 212 F C -0.575 175.006 175.800 -0.365 0.000 1.109 212 F CA -0.090 57.536 58.000 -0.623 0.000 0.919 212 F CB 2.433 40.655 39.000 -1.296 0.000 1.211 212 F HN 0.501 nan 8.300 nan 0.000 0.446 213 T N 3.781 117.720 114.554 -1.024 0.000 2.921 213 T HA 0.605 4.955 4.350 0.000 0.000 0.297 213 T C -1.329 172.787 174.700 -0.975 0.000 1.013 213 T CA -0.742 60.871 62.100 -0.810 0.000 0.990 213 T CB 1.595 70.219 68.868 -0.407 0.000 1.023 213 T HN 0.618 nan 8.240 nan 0.000 0.447 214 S N 1.460 116.761 115.700 -0.664 0.000 2.564 214 S HA 0.873 5.343 4.470 0.000 0.000 0.274 214 S C 0.105 174.695 174.600 -0.018 0.000 1.124 214 S CA 0.637 58.668 58.200 -0.281 0.000 0.869 214 S CB 1.200 64.339 63.200 -0.102 0.000 1.105 214 S HN 1.592 nan 8.310 nan 0.000 0.472 215 G N 1.572 110.338 108.800 -0.057 0.000 2.587 215 G HA2 0.058 4.018 3.960 0.000 0.000 0.212 215 G HA3 0.058 4.018 3.960 0.000 0.000 0.212 215 G C -0.328 174.546 174.900 -0.043 0.000 1.327 215 G CA 0.002 44.866 45.100 -0.393 0.000 0.898 215 G HN 1.906 nan 8.290 nan 0.000 0.551 216 T N -2.678 111.796 114.554 -0.135 0.000 2.886 216 T HA 0.572 4.923 4.350 0.000 0.000 0.292 216 T C 1.132 175.431 174.700 -0.669 0.000 1.012 216 T CA 0.314 62.239 62.100 -0.292 0.000 0.982 216 T CB 1.903 70.624 68.868 -0.245 0.000 1.018 216 T HN 1.569 nan 8.240 nan 0.000 0.451 217 I N 3.079 122.943 120.570 -1.177 0.000 2.335 217 I HA 0.099 4.269 4.170 0.000 0.000 0.251 217 I C 2.271 178.039 176.117 -0.581 0.000 1.129 217 I CA 1.708 62.290 61.300 -1.196 0.000 1.402 217 I CB -0.747 36.689 38.000 -0.939 0.000 1.069 217 I HN 0.960 nan 8.210 nan 0.000 0.424 218 G N -0.023 108.533 108.800 -0.408 0.000 2.509 218 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 218 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 218 G C 1.117 175.890 174.900 -0.211 0.000 1.124 218 G CA 0.364 45.308 45.100 -0.261 0.000 0.776 218 G HN 0.480 nan 8.290 nan 0.000 0.547 219 L N 0.066 121.157 121.223 -0.221 0.000 3.660 219 L HA -0.183 4.157 4.340 0.000 0.000 0.440 219 L C 0.909 177.722 176.870 -0.094 0.000 1.262 219 L CA 0.418 55.177 54.840 -0.134 0.000 0.837 219 L CB -1.620 40.376 42.059 -0.105 0.000 1.689 219 L HN 0.311 nan 8.230 nan 0.000 0.890 220 S N -0.991 114.645 115.700 -0.107 0.000 3.025 220 S HA 0.274 4.745 4.470 0.000 0.000 0.251 220 S C -0.031 174.523 174.600 -0.076 0.000 0.954 220 S CA 0.384 58.536 58.200 -0.080 0.000 1.092 220 S CB 0.618 63.769 63.200 -0.081 0.000 1.079 220 S HN 0.350 nan 8.310 nan 0.000 0.543 221 S N 3.296 118.945 115.700 -0.085 0.000 2.389 221 S HA 0.458 4.928 4.470 0.000 0.000 0.201 221 S C -2.946 171.616 174.600 -0.064 0.000 1.422 221 S CA -1.058 57.097 58.200 -0.076 0.000 1.216 221 S CB 1.071 64.214 63.200 -0.095 0.000 1.130 221 S HN 0.317 nan 8.310 nan 0.000 0.465 222 P HA 0.199 nan 4.420 nan 0.000 0.225 222 P C 0.794 178.050 177.300 -0.072 0.000 1.813 222 P CA -0.251 62.814 63.100 -0.059 0.000 1.013 222 P CB -0.400 31.271 31.700 -0.048 0.000 1.961 223 T N -2.967 111.565 114.554 -0.037 0.000 3.060 223 T HA 0.172 4.522 4.350 0.000 0.000 0.249 223 T C 1.116 175.802 174.700 -0.023 0.000 1.079 223 T CA -0.052 62.042 62.100 -0.010 0.000 1.013 223 T CB -0.194 68.700 68.868 0.043 0.000 0.975 223 T HN 0.186 nan 8.240 nan 0.000 0.518 224 G N 1.671 110.426 108.800 -0.075 0.000 2.442 224 G HA2 0.392 4.352 3.960 0.000 0.000 0.249 224 G HA3 0.392 4.352 3.960 0.000 0.000 0.249 224 G C -0.528 173.974 174.900 -0.662 0.000 1.263 224 G CA -0.647 44.285 45.100 -0.280 0.000 0.846 224 G HN 0.306 nan 8.290 nan 0.000 0.555 225 N N 1.186 119.667 118.700 -0.365 0.000 2.558 225 N HA 0.378 5.118 4.740 0.000 0.000 0.242 225 N C -1.036 174.446 175.510 -0.047 0.000 0.979 225 N CA -0.236 52.659 53.050 -0.258 0.000 0.931 225 N CB 1.223 39.681 38.487 -0.048 0.000 1.122 225 N HN 0.173 nan 8.380 nan 0.000 0.508 226 F N 0.124 119.842 119.950 -0.386 0.000 2.541 226 F HA 0.610 5.137 4.527 0.000 0.000 0.331 226 F C 0.534 176.094 175.800 -0.400 0.000 1.057 226 F CA -1.371 56.363 58.000 -0.442 0.000 0.975 226 F CB 0.961 39.486 39.000 -0.792 0.000 1.246 226 F HN -0.094 nan 8.300 nan 0.000 0.484 227 V N 0.643 120.718 119.914 0.268 0.000 2.623 227 V HA 0.432 4.552 4.120 0.000 0.000 0.304 227 V C -0.291 176.147 176.094 0.573 0.000 1.054 227 V CA -1.120 61.426 62.300 0.411 0.000 0.882 227 V CB 1.546 33.612 31.823 0.404 0.000 1.002 227 V HN 0.873 nan 8.190 nan 0.000 0.424 228 S N 2.656 118.548 115.700 0.321 0.000 2.614 228 S HA 0.164 4.634 4.470 0.000 0.000 0.265 228 S C 1.460 175.824 174.600 -0.394 0.000 1.303 228 S CA 0.222 58.351 58.200 -0.118 0.000 1.000 228 S CB 1.306 63.907 63.200 -0.999 0.000 0.935 228 S HN 1.288 nan 8.310 nan 0.000 0.551 229 S N 0.978 116.232 115.700 -0.744 0.000 2.493 229 S HA -0.068 4.402 4.470 0.000 0.000 0.243 229 S C 1.139 175.386 174.600 -0.589 0.000 0.991 229 S CA 0.852 58.311 58.200 -1.235 0.000 0.957 229 S CB -0.736 61.980 63.200 -0.807 0.000 0.756 229 S HN 0.633 nan 8.310 nan 0.000 0.521 230 S N 2.138 117.611 115.700 -0.377 0.000 2.582 230 S HA 0.282 4.752 4.470 0.000 0.000 0.234 230 S C 0.091 174.626 174.600 -0.109 0.000 0.961 230 S CA -0.504 57.574 58.200 -0.203 0.000 0.953 230 S CB -0.355 62.740 63.200 -0.175 0.000 0.800 230 S HN 0.566 nan 8.310 nan 0.000 0.471 231 N N 2.532 121.187 118.700 -0.075 0.000 2.747 231 N HA -0.130 4.610 4.740 0.000 0.000 0.249 231 N C -1.349 174.198 175.510 0.063 0.000 1.107 231 N CA 0.478 53.568 53.050 0.066 0.000 0.707 231 N CB -1.357 37.190 38.487 0.101 0.000 1.054 231 N HN 0.435 nan 8.380 nan 0.000 0.555 232 N N 1.194 119.904 118.700 0.016 0.000 2.424 232 N HA 0.350 5.091 4.740 0.000 0.000 0.271 232 N C -2.318 173.297 175.510 0.175 0.000 0.985 232 N CA -0.888 52.194 53.050 0.053 0.000 0.921 232 N CB 1.842 40.313 38.487 -0.028 0.000 1.149 232 N HN 0.112 nan 8.380 nan 0.000 0.492 233 P HA 0.333 nan 4.420 nan 0.000 0.274 233 P C -0.995 176.497 177.300 0.321 0.000 1.237 233 P CA -0.200 63.026 63.100 0.210 0.000 0.793 233 P CB 0.662 32.437 31.700 0.124 0.000 0.977 234 F N -1.435 118.561 119.950 0.076 0.000 2.741 234 F HA 0.543 5.071 4.527 0.000 0.000 0.313 234 F C -1.323 174.437 175.800 -0.067 0.000 1.153 234 F CA -1.201 56.823 58.000 0.040 0.000 0.931 234 F CB 0.912 39.981 39.000 0.115 0.000 1.335 234 F HN 0.032 nan 8.300 nan 0.000 0.460 235 N N 0.417 119.116 118.700 -0.002 0.000 2.399 235 N HA 0.669 5.409 4.740 0.000 0.000 0.295 235 N C -0.541 174.848 175.510 -0.202 0.000 1.048 235 N CA -0.325 52.584 53.050 -0.235 0.000 0.886 235 N CB 1.960 40.382 38.487 -0.108 0.000 1.185 235 N HN 1.082 nan 8.380 nan 0.000 0.487 236 G N -0.356 108.118 108.800 -0.543 0.000 2.680 236 G HA2 0.526 4.486 3.960 0.000 0.000 0.290 236 G HA3 0.526 4.486 3.960 0.000 0.000 0.290 236 G C -0.975 173.863 174.900 -0.102 0.000 1.355 236 G CA -0.324 44.639 45.100 -0.228 0.000 0.903 236 G HN 0.372 nan 8.290 nan 0.000 0.474 237 S N -0.880 114.877 115.700 0.094 0.000 2.608 237 S HA 0.799 5.269 4.470 0.000 0.000 0.291 237 S C -1.100 173.669 174.600 0.282 0.000 1.146 237 S CA -0.346 57.912 58.200 0.097 0.000 1.043 237 S CB 1.078 64.282 63.200 0.007 0.000 1.037 237 S HN 0.796 nan 8.310 nan 0.000 0.520 238 Y N -0.413 119.992 120.300 0.175 0.000 2.609 238 Y HA 0.790 5.340 4.550 0.000 0.000 0.336 238 Y C -1.992 174.074 175.900 0.275 0.000 1.129 238 Y CA -1.640 56.596 58.100 0.226 0.000 1.040 238 Y CB 0.882 39.492 38.460 0.250 0.000 1.310 238 Y HN 0.469 nan 8.280 nan 0.000 0.460 239 F N 4.098 124.133 119.950 0.141 0.000 2.579 239 F HA 0.666 5.193 4.527 0.000 0.000 0.325 239 F C -2.133 173.809 175.800 0.235 0.000 1.162 239 F CA -1.572 56.477 58.000 0.082 0.000 0.946 239 F CB 1.728 40.752 39.000 0.041 0.000 1.211 239 F HN 0.682 nan 8.300 nan 0.000 0.447 240 L N 6.159 127.288 121.223 -0.156 0.000 2.325 240 L HA 0.586 4.926 4.340 0.000 0.000 0.281 240 L C -1.375 175.225 176.870 -0.449 0.000 1.004 240 L CA -0.024 54.718 54.840 -0.162 0.000 0.823 240 L CB 1.668 43.763 42.059 0.060 0.000 1.236 240 L HN 0.655 nan 8.230 nan 0.000 0.415 241 Q N 4.766 124.360 119.800 -0.342 0.000 2.309 241 Q HA 0.531 4.871 4.340 0.000 0.000 0.270 241 Q C -1.363 174.575 176.000 -0.104 0.000 1.023 241 Q CA -0.513 55.114 55.803 -0.293 0.000 0.758 241 Q CB 2.377 30.944 28.738 -0.286 0.000 1.247 241 Q HN 0.623 nan 8.270 nan 0.000 0.455 242 Q N 2.186 121.953 119.800 -0.055 0.000 2.377 242 Q HA 0.730 5.070 4.340 0.000 0.000 0.271 242 Q C -0.793 175.311 176.000 0.174 0.000 1.077 242 Q CA -0.866 54.988 55.803 0.084 0.000 0.820 242 Q CB 2.756 31.586 28.738 0.153 0.000 1.347 242 Q HN 0.659 nan 8.270 nan 0.000 0.444 243 I N -1.294 119.419 120.570 0.238 0.000 2.647 243 I HA 0.582 4.752 4.170 0.000 0.000 0.295 243 I C -1.138 175.121 176.117 0.236 0.000 1.078 243 I CA -0.948 60.521 61.300 0.281 0.000 1.048 243 I CB 2.097 40.185 38.000 0.147 0.000 1.239 243 I HN 0.361 nan 8.210 nan 0.000 0.421 244 N N 3.734 122.532 118.700 0.163 0.000 2.469 244 N HA 0.371 5.111 4.740 0.000 0.000 0.253 244 N C -1.236 174.265 175.510 -0.014 0.000 0.970 244 N CA -0.258 52.777 53.050 -0.025 0.000 0.940 244 N CB 1.464 39.780 38.487 -0.284 0.000 1.128 244 N HN 0.753 nan 8.380 nan 0.000 0.503 245 T N 4.494 119.045 114.554 -0.005 0.000 2.853 245 T HA 0.217 4.567 4.350 0.000 0.000 0.317 245 T C 0.940 175.628 174.700 -0.021 0.000 1.059 245 T CA -0.424 61.673 62.100 -0.005 0.000 0.954 245 T CB -0.129 68.743 68.868 0.006 0.000 0.994 245 T HN 0.693 nan 8.240 nan 0.000 0.479 246 M N 2.679 122.261 119.600 -0.030 0.000 2.206 246 M HA -0.282 4.198 4.480 0.000 0.000 0.197 246 M C 0.902 177.180 176.300 -0.036 0.000 0.375 246 M CA 1.508 56.789 55.300 -0.032 0.000 0.410 246 M CB -1.479 31.109 32.600 -0.019 0.000 1.204 246 M HN 1.136 nan 8.290 nan 0.000 0.932 247 G N -0.014 108.755 108.800 -0.051 0.000 2.157 247 G HA2 -0.262 3.698 3.960 0.000 0.000 0.239 247 G HA3 -0.262 3.698 3.960 0.000 0.000 0.239 247 G C -0.328 174.549 174.900 -0.038 0.000 0.982 247 G CA 0.287 45.358 45.100 -0.049 0.000 0.650 247 G HN 0.646 nan 8.290 nan 0.000 0.527 248 M N 0.861 120.441 119.600 -0.033 0.000 2.167 248 M HA 0.790 5.271 4.480 0.000 0.000 0.333 248 M C -0.473 175.818 176.300 -0.016 0.000 1.030 248 M CA -1.299 53.986 55.300 -0.027 0.000 0.963 248 M CB 1.342 33.928 32.600 -0.023 0.000 1.589 248 M HN 0.202 nan 8.290 nan 0.000 0.431 249 L N 5.316 126.533 121.223 -0.011 0.000 2.260 249 L HA 0.591 4.931 4.340 0.000 0.000 0.289 249 L C -0.798 176.089 176.870 0.028 0.000 1.057 249 L CA 0.591 55.451 54.840 0.034 0.000 0.811 249 L CB 1.022 43.115 42.059 0.058 0.000 1.184 249 L HN 0.764 nan 8.230 nan 0.000 0.429 250 T N 3.296 117.890 114.554 0.068 0.000 2.794 250 T HA 0.541 4.891 4.350 0.000 0.000 0.280 250 T C -0.348 174.421 174.700 0.116 0.000 0.987 250 T CA -0.382 61.755 62.100 0.060 0.000 0.993 250 T CB 1.125 70.021 68.868 0.046 0.000 0.939 250 T HN 0.613 nan 8.240 nan 0.000 0.449 251 T N 2.337 116.976 114.554 0.142 0.000 2.809 251 T HA 0.469 4.819 4.350 0.000 0.000 0.284 251 T C -0.310 174.450 174.700 0.100 0.000 0.992 251 T CA -0.533 61.666 62.100 0.165 0.000 0.957 251 T CB 1.382 70.434 68.868 0.308 0.000 0.942 251 T HN 0.482 nan 8.240 nan 0.000 0.439 252 S N 3.185 118.889 115.700 0.007 0.000 2.437 252 S HA 0.725 5.195 4.470 0.000 0.000 0.305 252 S C -0.956 173.550 174.600 -0.156 0.000 1.109 252 S CA -0.727 57.423 58.200 -0.083 0.000 1.099 252 S CB 0.278 63.427 63.200 -0.085 0.000 1.004 252 S HN 0.553 nan 8.310 nan 0.000 0.475 253 L N 6.137 127.213 121.223 -0.244 0.000 2.409 253 L HA 0.632 4.973 4.340 0.000 0.000 0.272 253 L C -2.044 174.680 176.870 -0.244 0.000 0.980 253 L CA -0.402 54.303 54.840 -0.224 0.000 0.826 253 L CB 1.335 43.151 42.059 -0.405 0.000 1.268 253 L HN 0.701 nan 8.230 nan 0.000 0.407 254 Y N 3.745 124.074 120.300 0.047 0.000 2.409 254 Y HA 0.763 5.313 4.550 0.000 0.000 0.339 254 Y C -0.258 175.704 175.900 0.102 0.000 1.033 254 Y CA -0.722 57.423 58.100 0.075 0.000 1.094 254 Y CB 2.215 40.752 38.460 0.129 0.000 1.210 254 Y HN 0.322 nan 8.280 nan 0.000 0.456 255 V N 3.301 123.342 119.914 0.212 0.000 2.709 255 V HA 0.502 4.622 4.120 0.000 0.000 0.308 255 V C -0.856 175.324 176.094 0.144 0.000 1.062 255 V CA -1.269 61.123 62.300 0.154 0.000 0.901 255 V CB 2.065 33.823 31.823 -0.108 0.000 1.003 255 V HN 0.674 nan 8.190 nan 0.000 0.425 256 K N 3.007 123.507 120.400 0.167 0.000 2.427 256 K HA 0.823 5.144 4.320 0.000 0.000 0.252 256 K C -1.902 174.767 176.600 0.115 0.000 0.931 256 K CA -0.481 55.870 56.287 0.108 0.000 0.793 256 K CB 2.324 34.860 32.500 0.060 0.000 1.211 256 K HN 0.469 nan 8.250 nan 0.000 0.426 257 V N 2.668 122.626 119.914 0.074 0.000 2.540 257 V HA 0.365 4.485 4.120 0.000 0.000 0.302 257 V C -0.986 175.111 176.094 0.005 0.000 1.035 257 V CA -0.830 61.500 62.300 0.050 0.000 0.873 257 V CB 1.715 33.534 31.823 -0.006 0.000 0.992 257 V HN 0.800 nan 8.190 nan 0.000 0.428 258 D N 2.395 122.796 120.400 0.001 0.000 2.492 258 D HA 0.267 4.908 4.640 0.000 0.000 0.248 258 D C 1.215 177.499 176.300 -0.028 0.000 1.101 258 D CA 0.051 54.043 54.000 -0.014 0.000 0.840 258 D CB 2.450 43.246 40.800 -0.008 0.000 1.209 258 D HN 0.701 nan 8.370 nan 0.000 0.524 259 T N -0.161 114.363 114.554 -0.050 0.000 2.881 259 T HA -0.206 4.144 4.350 0.000 0.000 0.270 259 T C 1.717 176.399 174.700 -0.029 0.000 1.068 259 T CA 1.917 63.981 62.100 -0.059 0.000 1.131 259 T CB -0.528 68.294 68.868 -0.078 0.000 0.871 259 T HN 0.458 nan 8.240 nan 0.000 0.479 260 T N 0.289 114.830 114.554 -0.021 0.000 2.962 260 T HA -0.058 4.292 4.350 0.000 0.000 0.270 260 T C 1.930 176.626 174.700 -0.006 0.000 1.088 260 T CA 1.461 63.553 62.100 -0.013 0.000 1.127 260 T CB -0.811 68.048 68.868 -0.014 0.000 0.883 260 T HN 0.666 nan 8.240 nan 0.000 0.493 261 T N -1.022 113.530 114.554 -0.003 0.000 3.040 261 T HA 0.317 4.667 4.350 0.000 0.000 0.266 261 T C 1.780 176.491 174.700 0.019 0.000 1.005 261 T CA 0.110 62.211 62.100 0.002 0.000 0.906 261 T CB -0.239 68.624 68.868 -0.008 0.000 1.082 261 T HN 0.540 nan 8.240 nan 0.000 0.531 262 M N 0.743 120.366 119.600 0.038 0.000 2.492 262 M HA 0.473 4.953 4.480 0.000 0.000 0.262 262 M C 1.152 177.526 176.300 0.123 0.000 1.090 262 M CA 1.013 56.375 55.300 0.104 0.000 1.110 262 M CB -0.439 32.234 32.600 0.121 0.000 1.407 262 M HN 0.391 nan 8.290 nan 0.000 0.470 263 G N 0.476 109.319 108.800 0.072 0.000 2.525 263 G HA2 -0.139 3.821 3.960 0.000 0.000 0.685 263 G HA3 -0.139 3.821 3.960 0.000 0.000 0.685 263 G C -0.879 174.060 174.900 0.066 0.000 1.290 263 G CA -0.516 44.626 45.100 0.069 0.000 0.915 263 G HN 0.262 nan 8.290 nan 0.000 0.548 264 T N 1.500 116.088 114.554 0.058 0.000 2.867 264 T HA 0.407 4.757 4.350 0.000 0.000 0.297 264 T C 0.857 175.593 174.700 0.061 0.000 0.989 264 T CA 0.444 62.572 62.100 0.047 0.000 1.159 264 T CB 0.154 69.045 68.868 0.039 0.000 0.928 264 T HN 0.547 nan 8.240 nan 0.000 0.538 265 R N 4.628 125.158 120.500 0.049 0.000 2.239 265 R HA 0.287 4.627 4.340 0.000 0.000 0.332 265 R C -2.313 174.011 176.300 0.040 0.000 0.988 265 R CA -1.828 54.307 56.100 0.058 0.000 0.859 265 R CB 0.885 31.220 30.300 0.058 0.000 1.148 265 R HN 0.451 nan 8.270 nan 0.000 0.482 266 P HA -0.031 nan 4.420 nan 0.000 0.269 266 P C -0.015 177.296 177.300 0.019 0.000 1.209 266 P CA -0.123 62.991 63.100 0.023 0.000 0.776 266 P CB 0.689 32.401 31.700 0.020 0.000 0.876 267 T N -1.615 112.947 114.554 0.013 0.000 2.816 267 T HA 0.581 4.931 4.350 0.000 0.000 0.282 267 T C 0.470 175.174 174.700 0.007 0.000 0.993 267 T CA 0.079 62.185 62.100 0.010 0.000 0.994 267 T CB 0.299 69.171 68.868 0.006 0.000 1.025 267 T HN 0.851 nan 8.240 nan 0.000 0.529 268 G N -0.654 108.149 108.800 0.004 0.000 3.069 268 G HA2 0.396 4.356 3.960 0.000 0.000 0.686 268 G HA3 0.396 4.356 3.960 0.000 0.000 0.686 268 G C 0.590 175.490 174.900 0.000 0.000 1.161 268 G CA -0.279 44.822 45.100 0.001 0.000 0.804 268 G HN 1.323 nan 8.290 nan 0.000 0.608 269 A N 1.668 124.487 122.820 -0.002 0.000 1.958 269 A HA 0.014 4.334 4.320 0.000 0.000 0.221 269 A C 2.778 180.356 177.584 -0.010 0.000 1.178 269 A CA 3.246 55.281 52.037 -0.004 0.000 0.642 269 A CB -0.548 18.449 19.000 -0.006 0.000 0.816 269 A HN 2.141 nan 8.150 nan 0.000 0.453 270 V N 0.568 120.474 119.914 -0.013 0.000 2.453 270 V HA -0.283 3.837 4.120 0.000 0.000 0.252 270 V C 1.937 178.011 176.094 -0.034 0.000 1.068 270 V CA 2.689 64.975 62.300 -0.023 0.000 1.070 270 V CB -0.658 31.154 31.823 -0.017 0.000 0.664 270 V HN 0.676 nan 8.190 nan 0.000 0.461 271 N N -0.599 118.087 118.700 -0.023 0.000 2.428 271 N HA -0.006 4.735 4.740 0.000 0.000 0.181 271 N C 1.696 177.205 175.510 -0.002 0.000 1.028 271 N CA 1.121 54.152 53.050 -0.031 0.000 0.877 271 N CB -0.152 38.326 38.487 -0.015 0.000 1.064 271 N HN 0.588 nan 8.380 nan 0.000 0.434 272 E N 0.916 121.130 120.200 0.023 0.000 2.268 272 E HA -0.007 4.344 4.350 0.000 0.000 0.195 272 E C 0.493 177.134 176.600 0.068 0.000 0.995 272 E CA 0.593 57.027 56.400 0.056 0.000 0.836 272 E CB -0.004 29.713 29.700 0.028 0.000 0.763 272 E HN 0.245 nan 8.360 nan 0.000 0.491 273 N N 0.504 119.225 118.700 0.035 0.000 2.336 273 N HA 0.078 4.818 4.740 0.000 0.000 0.189 273 N C -0.282 175.256 175.510 0.046 0.000 1.113 273 N CA 0.108 53.177 53.050 0.032 0.000 0.858 273 N CB 0.359 38.846 38.487 0.001 0.000 0.970 273 N HN 0.035 nan 8.380 nan 0.000 0.471 274 A N 0.674 123.529 122.820 0.057 0.000 2.546 274 A HA 0.107 4.428 4.320 0.000 0.000 0.243 274 A C 1.125 178.867 177.584 0.263 0.000 1.063 274 A CA 0.154 52.222 52.037 0.052 0.000 0.757 274 A CB 0.319 19.239 19.000 -0.133 0.000 0.991 274 A HN 0.259 nan 8.150 nan 0.000 0.503 275 R N 0.732 121.366 120.500 0.224 0.000 2.344 275 R HA 0.120 4.460 4.340 0.000 0.000 0.209 275 R C -0.789 175.887 176.300 0.626 0.000 0.886 275 R CA 0.208 56.536 56.100 0.380 0.000 1.040 275 R CB 0.347 30.825 30.300 0.296 0.000 1.114 275 R HN 0.741 nan 8.270 nan 0.000 0.547 276 Y N 0.695 121.129 120.300 0.223 0.000 2.387 276 Y HA 0.374 4.925 4.550 0.000 0.000 0.336 276 Y C -0.130 176.010 175.900 0.400 0.000 1.067 276 Y CA -2.275 55.960 58.100 0.224 0.000 1.114 276 Y CB 0.881 39.421 38.460 0.132 0.000 1.208 276 Y HN -0.118 nan 8.280 nan 0.000 0.458 277 F N -1.624 118.635 119.950 0.516 0.000 2.613 277 F HA 0.827 5.354 4.527 0.000 0.000 0.310 277 F C -0.889 175.194 175.800 0.471 0.000 1.085 277 F CA -1.038 57.293 58.000 0.551 0.000 0.945 277 F CB 1.490 40.944 39.000 0.757 0.000 1.298 277 F HN 0.214 nan 8.300 nan 0.000 0.455 278 T N 2.195 117.071 114.554 0.537 0.000 2.823 278 T HA 0.663 5.013 4.350 0.000 0.000 0.279 278 T C -1.030 173.729 174.700 0.099 0.000 0.998 278 T CA -0.631 61.556 62.100 0.143 0.000 0.994 278 T CB 1.819 70.626 68.868 -0.101 0.000 0.960 278 T HN 0.574 nan 8.240 nan 0.000 0.448 279 V N 2.939 122.809 119.914 -0.073 0.000 2.487 279 V HA 0.428 4.548 4.120 0.000 0.000 0.298 279 V C -1.132 174.903 176.094 -0.097 0.000 1.028 279 V CA -1.088 61.105 62.300 -0.178 0.000 0.860 279 V CB 1.527 33.117 31.823 -0.388 0.000 0.991 279 V HN 0.881 nan 8.190 nan 0.000 0.427 280 W N 3.541 124.881 121.300 0.067 0.000 2.335 280 W HA 0.614 5.274 4.660 0.000 0.000 0.307 280 W C -0.250 176.314 176.519 0.074 0.000 1.117 280 W CA -0.587 56.814 57.345 0.093 0.000 1.228 280 W CB 1.654 31.162 29.460 0.080 0.000 1.240 280 W HN 0.307 nan 8.180 nan 0.000 0.468 281 V N 3.983 124.110 119.914 0.355 0.000 2.432 281 V HA 0.415 4.535 4.120 0.000 0.000 0.275 281 V C 0.117 176.374 176.094 0.271 0.000 1.043 281 V CA -0.334 62.111 62.300 0.242 0.000 0.925 281 V CB 1.067 33.035 31.823 0.242 0.000 0.985 281 V HN 0.516 nan 8.190 nan 0.000 0.466 282 S N 2.710 118.518 115.700 0.180 0.000 2.568 282 S HA 0.522 4.992 4.470 0.000 0.000 0.293 282 S C 0.667 175.276 174.600 0.014 0.000 1.089 282 S CA 0.073 58.361 58.200 0.147 0.000 0.945 282 S CB 2.107 65.385 63.200 0.131 0.000 1.077 282 S HN 0.924 nan 8.310 nan 0.000 0.485 283 S N 1.794 117.428 115.700 -0.110 0.000 2.559 283 S HA 0.375 4.845 4.470 0.000 0.000 0.226 283 S C -0.458 173.812 174.600 -0.551 0.000 1.000 283 S CA -0.336 57.631 58.200 -0.389 0.000 0.948 283 S CB -0.351 62.568 63.200 -0.469 0.000 0.870 283 S HN 0.501 nan 8.310 nan 0.000 0.497 284 F N 2.294 122.167 119.950 -0.128 0.000 2.371 284 F HA 0.536 5.063 4.527 0.000 0.000 0.343 284 F C 0.842 176.531 175.800 -0.185 0.000 1.150 284 F CA -0.881 56.993 58.000 -0.210 0.000 1.220 284 F CB 0.659 39.389 39.000 -0.450 0.000 1.475 284 F HN 0.031 nan 8.300 nan 0.000 0.521 285 L N 0.216 121.432 121.223 -0.012 0.000 2.291 285 L HA -0.097 4.243 4.340 0.000 0.000 0.214 285 L C 2.294 179.167 176.870 0.006 0.000 1.120 285 L CA 1.486 56.328 54.840 0.004 0.000 0.799 285 L CB -0.433 41.636 42.059 0.015 0.000 0.925 285 L HN 0.600 nan 8.230 nan 0.000 0.446 286 T N -5.002 109.550 114.554 -0.003 0.000 3.023 286 T HA 0.018 4.368 4.350 0.000 0.000 0.249 286 T C 1.654 176.329 174.700 -0.042 0.000 1.050 286 T CA 0.007 62.102 62.100 -0.009 0.000 1.088 286 T CB 0.236 69.108 68.868 0.006 0.000 0.946 286 T HN 0.276 nan 8.240 nan 0.000 0.480 287 Q N -0.569 119.174 119.800 -0.095 0.000 2.373 287 Q HA 0.324 4.664 4.340 0.000 0.000 0.210 287 Q C 0.366 176.193 176.000 -0.288 0.000 0.913 287 Q CA 0.190 55.885 55.803 -0.179 0.000 0.911 287 Q CB 0.842 29.443 28.738 -0.228 0.000 1.040 287 Q HN 0.504 nan 8.270 nan 0.000 0.521 288 C N 1.663 120.763 119.300 -0.334 0.000 3.309 288 C HA 0.396 4.856 4.460 0.000 0.000 0.335 288 C C -1.317 173.587 174.990 -0.143 0.000 1.018 288 C CA -0.578 58.255 59.018 -0.308 0.000 1.326 288 C CB -0.250 27.138 27.740 -0.587 0.000 1.752 288 C HN 0.291 nan 8.230 nan 0.000 0.567 289 N N 4.314 122.962 118.700 -0.087 0.000 2.673 289 N HA 0.334 5.074 4.740 0.000 0.000 0.265 289 N C -1.737 173.777 175.510 0.007 0.000 1.709 289 N CA -1.117 51.925 53.050 -0.013 0.000 0.792 289 N CB 1.005 39.496 38.487 0.007 0.000 1.286 289 N HN 0.321 nan 8.380 nan 0.000 0.506 290 P HA -0.047 nan 4.420 nan 0.000 0.217 290 P C 0.586 177.977 177.300 0.152 0.000 1.148 290 P CA 1.150 64.262 63.100 0.019 0.000 0.828 290 P CB 0.375 31.983 31.700 -0.153 0.000 0.783 291 S N -1.706 114.126 115.700 0.220 0.000 2.556 291 S HA 0.081 4.551 4.470 0.000 0.000 0.216 291 S C 0.469 175.149 174.600 0.133 0.000 0.970 291 S CA -0.093 58.264 58.200 0.262 0.000 0.912 291 S CB -1.013 62.429 63.200 0.403 0.000 0.790 291 S HN 0.174 nan 8.310 nan 0.000 0.504 292 N N 1.823 120.577 118.700 0.090 0.000 2.746 292 N HA -0.153 4.587 4.740 0.000 0.000 0.250 292 N C -0.743 174.813 175.510 0.076 0.000 1.055 292 N CA 0.148 53.239 53.050 0.069 0.000 0.699 292 N CB -1.735 36.784 38.487 0.055 0.000 0.919 292 N HN 0.207 nan 8.380 nan 0.000 0.548 293 I N 0.675 121.267 120.570 0.036 0.000 2.668 293 I HA 0.156 4.326 4.170 0.000 0.000 0.285 293 I C 1.935 178.163 176.117 0.185 0.000 1.168 293 I CA 0.433 61.748 61.300 0.025 0.000 1.424 293 I CB -0.375 37.628 38.000 0.005 0.000 1.377 293 I HN 0.381 nan 8.210 nan 0.000 0.560 294 G N 6.446 115.435 108.800 0.314 0.000 2.539 294 G HA2 0.219 4.180 3.960 0.000 0.000 0.258 294 G HA3 0.219 4.180 3.960 0.000 0.000 0.258 294 G C 0.082 175.122 174.900 0.232 0.000 1.202 294 G CA -0.531 44.709 45.100 0.233 0.000 0.851 294 G HN 0.595 nan 8.290 nan 0.000 0.556 295 Q N -0.411 119.492 119.800 0.172 0.000 2.386 295 Q HA 0.338 4.678 4.340 0.000 0.000 0.282 295 Q C 0.592 176.687 176.000 0.157 0.000 1.050 295 Q CA 0.682 56.597 55.803 0.188 0.000 0.918 295 Q CB 1.081 29.891 28.738 0.121 0.000 1.266 295 Q HN 0.657 nan 8.270 nan 0.000 0.423 296 G N 0.601 109.515 108.800 0.190 0.000 3.214 296 G HA2 0.522 4.482 3.960 0.000 0.000 0.188 296 G HA3 0.522 4.482 3.960 0.000 0.000 0.188 296 G C -1.154 173.742 174.900 -0.006 0.000 1.126 296 G CA -0.378 44.688 45.100 -0.058 0.000 0.796 296 G HN 0.451 nan 8.290 nan 0.000 0.631 297 T N 0.937 115.403 114.554 -0.146 0.000 2.841 297 T HA 0.596 4.946 4.350 0.000 0.000 0.285 297 T C -0.644 174.072 174.700 0.027 0.000 0.991 297 T CA -0.148 61.934 62.100 -0.031 0.000 0.966 297 T CB 1.474 70.306 68.868 -0.060 0.000 0.962 297 T HN 0.309 nan 8.240 nan 0.000 0.438 298 L N 3.183 124.482 121.223 0.126 0.000 2.309 298 L HA 0.567 4.907 4.340 0.000 0.000 0.282 298 L C 0.111 177.054 176.870 0.122 0.000 1.036 298 L CA -0.749 54.195 54.840 0.174 0.000 0.806 298 L CB 1.113 43.293 42.059 0.202 0.000 1.220 298 L HN 0.457 nan 8.230 nan 0.000 0.429 299 E N 4.056 124.339 120.200 0.138 0.000 2.224 299 E HA 0.398 4.748 4.350 0.000 0.000 0.265 299 E C -2.480 174.202 176.600 0.136 0.000 0.878 299 E CA -1.955 54.513 56.400 0.112 0.000 0.759 299 E CB 2.028 31.778 29.700 0.083 0.000 1.164 299 E HN 0.226 nan 8.360 nan 0.000 0.414 300 P HA -0.027 nan 4.420 nan 0.000 0.270 300 P C 0.918 178.268 177.300 0.083 0.000 1.223 300 P CA 0.005 63.149 63.100 0.075 0.000 0.785 300 P CB 0.597 32.330 31.700 0.055 0.000 0.923 301 S N 0.286 116.026 115.700 0.066 0.000 2.474 301 S HA -0.142 4.329 4.470 0.000 0.000 0.235 301 S C 1.131 175.770 174.600 0.064 0.000 0.997 301 S CA 0.810 59.050 58.200 0.067 0.000 0.949 301 S CB -1.046 62.184 63.200 0.051 0.000 0.766 301 S HN 0.614 nan 8.310 nan 0.000 0.517 302 N N 0.634 119.368 118.700 0.056 0.000 2.268 302 N HA 0.164 4.904 4.740 0.000 0.000 0.204 302 N C -0.162 175.377 175.510 0.050 0.000 1.124 302 N CA -0.435 52.643 53.050 0.047 0.000 0.838 302 N CB -0.474 38.033 38.487 0.034 0.000 0.994 302 N HN 0.417 nan 8.380 nan 0.000 0.489 303 I N 1.173 121.785 120.570 0.071 0.000 2.575 303 I HA 0.079 4.249 4.170 0.000 0.000 0.285 303 I C 0.450 176.612 176.117 0.075 0.000 1.085 303 I CA -0.186 61.156 61.300 0.070 0.000 1.403 303 I CB 1.292 39.354 38.000 0.103 0.000 1.409 303 I HN 0.051 nan 8.210 nan 0.000 0.557 304 S N 6.329 122.047 115.700 0.030 0.000 2.564 304 S HA 0.106 4.576 4.470 0.000 0.000 0.278 304 S C 1.324 175.938 174.600 0.023 0.000 1.333 304 S CA -0.580 57.628 58.200 0.013 0.000 1.048 304 S CB 0.562 63.752 63.200 -0.017 0.000 0.900 304 S HN 0.635 nan 8.310 nan 0.000 0.505 305 M N 3.601 123.201 119.600 -0.001 0.000 2.346 305 M HA -0.074 4.406 4.480 0.000 0.000 0.263 305 M C 2.259 178.488 176.300 -0.119 0.000 1.064 305 M CA 1.655 56.927 55.300 -0.046 0.000 1.083 305 M CB -2.104 30.381 32.600 -0.191 0.000 1.399 305 M HN 0.941 nan 8.290 nan 0.000 0.435 306 T N -3.131 111.339 114.554 -0.140 0.000 3.051 306 T HA -0.030 4.320 4.350 0.000 0.000 0.269 306 T C 1.710 176.291 174.700 -0.198 0.000 1.127 306 T CA 1.368 63.368 62.100 -0.166 0.000 1.107 306 T CB -0.417 68.408 68.868 -0.072 0.000 0.898 306 T HN 0.266 nan 8.240 nan 0.000 0.517 307 S N 0.703 116.228 115.700 -0.291 0.000 2.515 307 S HA 0.196 4.666 4.470 0.000 0.000 0.231 307 S C 0.624 174.698 174.600 -0.878 0.000 0.987 307 S CA 0.334 58.200 58.200 -0.556 0.000 0.936 307 S CB -0.374 62.415 63.200 -0.684 0.000 0.766 307 S HN 0.647 nan 8.310 nan 0.000 0.528 308 F N 1.340 121.202 119.950 -0.146 0.000 2.653 308 F HA 0.329 4.856 4.527 0.000 0.000 0.304 308 F C 0.806 176.528 175.800 -0.129 0.000 1.092 308 F CA -0.835 57.088 58.000 -0.129 0.000 1.279 308 F CB 0.072 38.958 39.000 -0.190 0.000 1.044 308 F HN 0.089 nan 8.300 nan 0.000 0.564 309 E N 4.692 124.837 120.200 -0.092 0.000 2.324 309 E HA 0.086 4.436 4.350 0.000 0.000 0.271 309 E C -2.360 174.266 176.600 0.044 0.000 1.028 309 E CA -2.076 54.296 56.400 -0.046 0.000 0.890 309 E CB 0.810 30.478 29.700 -0.053 0.000 1.004 309 E HN -0.060 nan 8.360 nan 0.000 0.431 310 P HA 0.088 nan 4.420 nan 0.000 0.278 310 P C -0.941 176.419 177.300 0.101 0.000 1.238 310 P CA -0.328 62.838 63.100 0.109 0.000 0.794 310 P CB 1.179 32.971 31.700 0.152 0.000 0.955 311 A N 3.569 126.429 122.820 0.067 0.000 2.466 311 A HA 0.076 4.397 4.320 0.000 0.000 0.238 311 A C 0.732 178.357 177.584 0.069 0.000 1.074 311 A CA -0.277 51.794 52.037 0.056 0.000 0.774 311 A CB -0.285 18.734 19.000 0.031 0.000 1.015 311 A HN 0.637 nan 8.150 nan 0.000 0.498 312 R N 1.153 121.689 120.500 0.060 0.000 2.537 312 R HA -0.079 4.262 4.340 0.000 0.000 0.281 312 R C -0.189 176.137 176.300 0.045 0.000 0.988 312 R CA 0.093 56.225 56.100 0.052 0.000 1.077 312 R CB 0.159 30.478 30.300 0.031 0.000 0.932 312 R HN 0.772 nan 8.270 nan 0.000 0.409 313 N N 5.835 124.566 118.700 0.052 0.000 2.401 313 N HA 0.072 4.812 4.740 0.000 0.000 0.255 313 N C -1.827 173.698 175.510 0.025 0.000 1.110 313 N CA -1.994 51.083 53.050 0.045 0.000 0.949 313 N CB 1.257 39.782 38.487 0.063 0.000 1.110 313 N HN 0.457 nan 8.380 nan 0.000 0.490 314 P HA -0.025 nan 4.420 nan 0.000 0.241 314 P C 1.270 178.563 177.300 -0.011 0.000 1.191 314 P CA 0.545 63.646 63.100 0.001 0.000 0.771 314 P CB -0.010 31.690 31.700 0.000 0.000 0.929 315 I N -4.125 116.438 120.570 -0.011 0.000 3.428 315 I HA 0.109 4.280 4.170 0.000 0.000 0.286 315 I C -0.278 175.799 176.117 -0.067 0.000 1.287 315 I CA 0.051 61.327 61.300 -0.040 0.000 1.396 315 I CB -0.700 37.278 38.000 -0.037 0.000 1.062 315 I HN -0.289 nan 8.210 nan 0.000 0.471 316 S N 1.990 117.671 115.700 -0.033 0.000 3.766 316 S HA -0.076 4.394 4.470 0.000 0.000 0.416 316 S C -1.775 172.794 174.600 -0.051 0.000 0.902 316 S CA 0.313 58.495 58.200 -0.029 0.000 1.283 316 S CB -1.767 61.410 63.200 -0.037 0.000 0.891 316 S HN 0.640 nan 8.310 nan 0.000 0.556 317 P HA 0.441 nan 4.420 nan 0.000 0.277 317 P C -2.644 174.736 177.300 0.133 0.000 1.271 317 P CA -1.522 61.594 63.100 0.027 0.000 0.795 317 P CB -0.328 31.508 31.700 0.225 0.000 1.101 318 P HA -0.024 nan 4.420 nan 0.000 0.264 318 P C -0.062 177.432 177.300 0.322 0.000 1.193 318 P CA 0.007 63.264 63.100 0.261 0.000 0.763 318 P CB 0.111 32.003 31.700 0.320 0.000 0.810 319 V N 5.025 125.065 119.914 0.210 0.000 2.740 319 V HA 0.185 4.306 4.120 0.000 0.000 0.303 319 V C -0.585 175.667 176.094 0.264 0.000 1.054 319 V CA -0.218 62.183 62.300 0.167 0.000 1.106 319 V CB -0.151 31.710 31.823 0.064 0.000 0.957 319 V HN 0.285 nan 8.190 nan 0.000 0.486 320 F N 6.859 126.765 119.950 -0.074 0.000 2.371 320 F HA 0.505 5.032 4.527 0.000 0.000 0.363 320 F C 0.030 175.770 175.800 -0.099 0.000 1.122 320 F CA -1.095 56.841 58.000 -0.107 0.000 1.129 320 F CB 0.504 39.241 39.000 -0.439 0.000 1.173 320 F HN 0.744 nan 8.300 nan 0.000 0.489 321 N N 6.478 124.952 118.700 -0.377 0.000 2.462 321 N HA 0.165 4.905 4.740 0.000 0.000 0.242 321 N C 0.500 175.617 175.510 -0.654 0.000 1.010 321 N CA -0.194 52.615 53.050 -0.401 0.000 0.939 321 N CB 0.768 39.157 38.487 -0.164 0.000 1.127 321 N HN 0.788 nan 8.380 nan 0.000 0.509 322 M N 1.633 120.820 119.600 -0.689 0.000 2.630 322 M HA -0.008 4.473 4.480 0.000 0.000 0.254 322 M C 0.897 177.028 176.300 -0.281 0.000 1.092 322 M CA 0.533 55.490 55.300 -0.572 0.000 1.087 322 M CB 0.040 32.380 32.600 -0.433 0.000 1.453 322 M HN 0.436 nan 8.290 nan 0.000 0.509 323 N N 0.769 119.339 118.700 -0.216 0.000 2.376 323 N HA -0.040 4.700 4.740 0.000 0.000 0.177 323 N C 0.684 176.142 175.510 -0.086 0.000 1.024 323 N CA 0.533 53.510 53.050 -0.122 0.000 0.893 323 N CB 0.008 38.437 38.487 -0.098 0.000 0.980 323 N HN 0.506 nan 8.380 nan 0.000 0.439 324 Q N 0.569 120.313 119.800 -0.094 0.000 2.316 324 Q HA 0.225 4.565 4.340 0.000 0.000 0.215 324 Q C -0.054 175.939 176.000 -0.011 0.000 1.020 324 Q CA 0.170 55.951 55.803 -0.037 0.000 0.970 324 Q CB 0.149 28.879 28.738 -0.013 0.000 1.187 324 Q HN -0.069 nan 8.270 nan 0.000 0.546 325 N N -0.907 117.813 118.700 0.033 0.000 2.236 325 N HA 0.275 5.016 4.740 0.000 0.000 0.196 325 N C -0.634 174.941 175.510 0.109 0.000 1.114 325 N CA -0.115 52.970 53.050 0.057 0.000 0.859 325 N CB 0.401 38.916 38.487 0.047 0.000 0.982 325 N HN 0.458 nan 8.380 nan 0.000 0.493 326 I N 2.592 123.251 120.570 0.148 0.000 2.363 326 I HA 0.107 4.277 4.170 0.000 0.000 0.292 326 I C -1.275 175.044 176.117 0.336 0.000 1.075 326 I CA -1.368 60.064 61.300 0.220 0.000 1.333 326 I CB 1.166 39.305 38.000 0.232 0.000 1.415 326 I HN -0.041 nan 8.210 nan 0.000 0.502 327 P HA -0.119 nan 4.420 nan 0.000 0.230 327 P C -0.022 177.556 177.300 0.465 0.000 1.168 327 P CA 0.721 64.066 63.100 0.408 0.000 0.793 327 P CB 0.191 32.066 31.700 0.291 0.000 0.851 328 Y N 1.101 121.560 120.300 0.267 0.000 2.327 328 Y HA 0.382 4.932 4.550 0.000 0.000 0.336 328 Y C -0.877 175.128 175.900 0.175 0.000 1.035 328 Y CA -1.142 57.077 58.100 0.197 0.000 1.165 328 Y CB 0.291 38.835 38.460 0.140 0.000 1.181 328 Y HN -0.183 nan 8.280 nan 0.000 0.494 329 Y N 5.426 125.308 120.300 -0.697 0.000 2.350 329 Y HA 0.704 5.254 4.550 0.000 0.000 0.338 329 Y C -0.901 174.392 175.900 -1.013 0.000 0.961 329 Y CA -1.143 56.533 58.100 -0.707 0.000 1.100 329 Y CB 1.133 39.193 38.460 -0.668 0.000 1.179 329 Y HN 0.813 nan 8.280 nan 0.000 0.454 330 A N 4.729 126.816 122.820 -1.222 0.000 2.279 330 A HA 0.400 4.720 4.320 0.000 0.000 0.306 330 A C -0.030 177.152 177.584 -0.670 0.000 1.300 330 A CA -0.363 51.212 52.037 -0.770 0.000 0.925 330 A CB 0.069 18.857 19.000 -0.353 0.000 1.152 330 A HN 0.708 nan 8.150 nan 0.000 0.544 331 S N 1.886 117.336 115.700 -0.416 0.000 2.533 331 S HA 0.238 4.709 4.470 0.000 0.000 0.282 331 S C 1.075 175.457 174.600 -0.363 0.000 1.304 331 S CA -0.200 57.817 58.200 -0.306 0.000 1.063 331 S CB 0.092 63.072 63.200 -0.365 0.000 0.881 331 S HN 0.728 nan 8.310 nan 0.000 0.493 332 R N 3.092 123.331 120.500 -0.435 0.000 2.444 332 R HA 0.149 4.489 4.340 0.000 0.000 0.201 332 R C -0.712 175.127 176.300 -0.768 0.000 0.861 332 R CA 0.407 56.062 56.100 -0.742 0.000 1.034 332 R CB 0.166 29.668 30.300 -1.331 0.000 1.347 332 R HN 0.592 nan 8.270 nan 0.000 0.659 333 F N 1.158 121.071 119.950 -0.062 0.000 2.347 333 F HA 0.640 5.168 4.527 0.000 0.000 0.366 333 F C 0.804 176.573 175.800 -0.052 0.000 1.107 333 F CA -0.392 57.583 58.000 -0.042 0.000 1.058 333 F CB 1.881 40.874 39.000 -0.012 0.000 1.236 333 F HN 0.229 nan 8.300 nan 0.000 0.456 334 G N 0.682 109.521 108.800 0.065 0.000 2.332 334 G HA2 0.192 4.152 3.960 0.000 0.000 0.265 334 G HA3 0.192 4.152 3.960 0.000 0.000 0.265 334 G C -1.760 173.123 174.900 -0.028 0.000 1.329 334 G CA -0.837 44.275 45.100 0.020 0.000 0.949 334 G HN 0.443 nan 8.290 nan 0.000 0.476 335 V N 0.178 120.073 119.914 -0.031 0.000 2.811 335 V HA 0.604 4.724 4.120 0.000 0.000 0.302 335 V C -0.075 175.967 176.094 -0.086 0.000 1.063 335 V CA -0.062 62.215 62.300 -0.038 0.000 1.088 335 V CB 1.163 32.985 31.823 -0.001 0.000 0.982 335 V HN 1.013 nan 8.190 nan 0.000 0.485 336 L N 6.265 127.441 121.223 -0.078 0.000 2.325 336 L HA 0.629 4.969 4.340 0.000 0.000 0.281 336 L C -0.424 176.401 176.870 -0.075 0.000 1.004 336 L CA 0.188 54.970 54.840 -0.098 0.000 0.823 336 L CB 1.575 43.573 42.059 -0.102 0.000 1.236 336 L HN 0.643 nan 8.230 nan 0.000 0.415 337 E N 2.830 122.996 120.200 -0.057 0.000 2.238 337 E HA 0.473 4.823 4.350 0.000 0.000 0.267 337 E C -1.111 175.403 176.600 -0.143 0.000 0.887 337 E CA -0.592 55.754 56.400 -0.089 0.000 0.769 337 E CB 2.086 31.790 29.700 0.007 0.000 1.187 337 E HN 0.512 nan 8.360 nan 0.000 0.416 338 S N 1.980 117.489 115.700 -0.319 0.000 2.442 338 S HA 0.533 5.003 4.470 0.000 0.000 0.297 338 S C -0.884 173.394 174.600 -0.536 0.000 1.131 338 S CA -0.537 57.507 58.200 -0.261 0.000 1.092 338 S CB 0.249 63.355 63.200 -0.155 0.000 0.998 338 S HN 0.284 nan 8.310 nan 0.000 0.478 339 Y N 0.962 121.260 120.300 -0.004 0.000 2.536 339 Y HA 0.553 5.103 4.550 0.000 0.000 0.347 339 Y C 0.316 176.230 175.900 0.024 0.000 1.000 339 Y CA -1.063 57.045 58.100 0.014 0.000 1.051 339 Y CB 1.413 39.893 38.460 0.034 0.000 1.259 339 Y HN 0.474 nan 8.280 nan 0.000 0.468 340 R N 4.308 124.898 120.500 0.150 0.000 2.343 340 R HA 0.507 4.847 4.340 0.000 0.000 0.320 340 R C -2.823 173.505 176.300 0.047 0.000 0.956 340 R CA -1.723 54.430 56.100 0.088 0.000 0.836 340 R CB 1.055 31.379 30.300 0.040 0.000 1.151 340 R HN 0.474 nan 8.270 nan 0.000 0.450 341 P HA 0.290 nan 4.420 nan 0.000 0.281 341 P C -0.564 176.462 177.300 -0.456 0.000 1.281 341 P CA -0.543 62.462 63.100 -0.159 0.000 0.811 341 P CB 1.131 32.762 31.700 -0.115 0.000 1.154 342 I N 0.470 120.792 120.570 -0.413 0.000 2.377 342 I HA 0.298 4.468 4.170 0.000 0.000 0.293 342 I C -0.115 175.695 176.117 -0.512 0.000 0.987 342 I CA -0.441 60.590 61.300 -0.448 0.000 1.185 342 I CB 0.689 38.589 38.000 -0.167 0.000 1.341 342 I HN 0.186 nan 8.210 nan 0.000 0.455 343 F N 2.883 122.847 119.950 0.022 0.000 2.483 343 F HA 0.613 5.139 4.527 -0.000 0.000 0.329 343 F C 0.718 176.517 175.800 -0.001 0.000 1.064 343 F CA -0.837 57.167 58.000 0.006 0.000 0.986 343 F CB 1.796 40.797 39.000 0.003 0.000 1.218 343 F HN 0.387 nan 8.300 nan 0.000 0.484 344 T N -1.359 113.320 114.554 0.209 0.000 2.903 344 T HA 0.796 5.146 4.350 0.000 0.000 0.299 344 T C -0.165 174.581 174.700 0.076 0.000 1.093 344 T CA -0.211 61.953 62.100 0.107 0.000 1.002 344 T CB 1.493 70.394 68.868 0.054 0.000 1.127 344 T HN 1.651 nan 8.240 nan 0.000 0.488 345 G N 1.717 110.541 108.800 0.040 0.000 2.568 345 G HA2 -0.161 3.799 3.960 0.000 0.000 0.222 345 G HA3 -0.161 3.799 3.960 0.000 0.000 0.222 345 G C 0.864 175.756 174.900 -0.013 0.000 1.321 345 G CA 0.625 45.728 45.100 0.006 0.000 0.893 345 G HN 2.053 nan 8.290 nan 0.000 0.569 346 S N -0.794 114.881 115.700 -0.041 0.000 2.527 346 S HA 0.322 4.792 4.470 0.000 0.000 0.222 346 S C 1.299 175.822 174.600 -0.128 0.000 0.985 346 S CA 1.241 59.401 58.200 -0.068 0.000 0.921 346 S CB 0.090 63.254 63.200 -0.060 0.000 0.772 346 S HN 1.707 nan 8.310 nan 0.000 0.529 347 L N 3.540 124.677 121.223 -0.143 0.000 2.534 347 L HA 0.390 4.730 4.340 0.000 0.000 0.271 347 L C -0.398 176.143 176.870 -0.548 0.000 1.178 347 L CA 0.500 55.193 54.840 -0.246 0.000 0.907 347 L CB -0.073 41.890 42.059 -0.160 0.000 1.164 347 L HN 0.239 nan 8.230 nan 0.000 0.482 348 N N 2.347 120.659 118.700 -0.646 0.000 2.558 348 N HA 0.178 4.918 4.740 0.000 0.000 0.285 348 N C 0.258 175.409 175.510 -0.598 0.000 1.112 348 N CA 0.340 52.763 53.050 -1.045 0.000 0.857 348 N CB 1.555 39.707 38.487 -0.560 0.000 1.376 348 N HN 0.742 nan 8.380 nan 0.000 0.526 349 T N -0.355 113.870 114.554 -0.548 0.000 3.060 349 T HA 0.322 4.672 4.350 0.000 0.000 0.249 349 T C 1.058 175.820 174.700 0.103 0.000 1.079 349 T CA 0.523 62.597 62.100 -0.044 0.000 1.013 349 T CB -0.082 68.900 68.868 0.191 0.000 0.975 349 T HN 0.706 nan 8.240 nan 0.000 0.518 350 G N 1.489 110.371 108.800 0.137 0.000 2.692 350 G HA2 -0.211 3.749 3.960 0.000 0.000 0.248 350 G HA3 -0.211 3.749 3.960 0.000 0.000 0.248 350 G C -0.065 175.021 174.900 0.310 0.000 1.340 350 G CA -0.368 44.870 45.100 0.231 0.000 0.896 350 G HN 0.639 nan 8.290 nan 0.000 0.570 351 S N -0.796 115.023 115.700 0.199 0.000 2.569 351 S HA 0.424 4.894 4.470 0.000 0.000 0.274 351 S C 0.623 175.322 174.600 0.164 0.000 1.353 351 S CA 0.574 58.872 58.200 0.163 0.000 1.023 351 S CB 0.226 63.487 63.200 0.103 0.000 0.876 351 S HN 0.644 nan 8.310 nan 0.000 0.540 352 I N 2.115 122.786 120.570 0.169 0.000 2.478 352 I HA 0.293 4.463 4.170 0.000 0.000 0.287 352 I C -0.929 175.268 176.117 0.133 0.000 1.042 352 I CA -0.723 60.674 61.300 0.162 0.000 1.067 352 I CB 1.930 40.071 38.000 0.235 0.000 1.233 352 I HN 0.411 nan 8.210 nan 0.000 0.431 353 D N 5.512 125.925 120.400 0.022 0.000 2.225 353 D HA 0.460 5.100 4.640 0.000 0.000 0.249 353 D C -0.540 175.674 176.300 -0.143 0.000 1.052 353 D CA -0.156 53.828 54.000 -0.027 0.000 0.909 353 D CB 2.703 43.452 40.800 -0.084 0.000 1.186 353 D HN 0.034 nan 8.370 nan 0.000 0.431 354 V N 2.253 122.084 119.914 -0.137 0.000 2.407 354 V HA 0.321 4.441 4.120 0.000 0.000 0.291 354 V C 0.090 175.996 176.094 -0.312 0.000 1.018 354 V CA -0.866 61.211 62.300 -0.371 0.000 0.842 354 V CB 1.653 33.197 31.823 -0.465 0.000 0.996 354 V HN 0.326 nan 8.190 nan 0.000 0.426 355 R N 4.860 125.121 120.500 -0.398 0.000 2.297 355 R HA 0.706 5.046 4.340 0.000 0.000 0.308 355 R C -0.715 175.294 176.300 -0.484 0.000 1.029 355 R CA -0.041 55.842 56.100 -0.361 0.000 0.929 355 R CB 0.894 30.992 30.300 -0.337 0.000 1.046 355 R HN 0.715 nan 8.270 nan 0.000 0.461 356 M N 3.659 122.974 119.600 -0.474 0.000 2.190 356 M HA 0.337 4.817 4.480 0.000 0.000 0.312 356 M C -0.984 175.010 176.300 -0.512 0.000 0.990 356 M CA -0.315 54.528 55.300 -0.761 0.000 0.927 356 M CB 2.226 34.287 32.600 -0.900 0.000 1.571 356 M HN 0.484 nan 8.290 nan 0.000 0.427 357 Q N 3.142 122.638 119.800 -0.508 0.000 2.269 357 Q HA 0.444 4.784 4.340 0.000 0.000 0.263 357 Q C -1.729 174.190 176.000 -0.136 0.000 0.983 357 Q CA -0.531 55.150 55.803 -0.204 0.000 0.777 357 Q CB 2.402 31.084 28.738 -0.093 0.000 1.273 357 Q HN 0.617 nan 8.270 nan 0.000 0.440 358 V N 3.495 123.404 119.914 -0.009 0.000 2.572 358 V HA 0.311 4.431 4.120 0.000 0.000 0.291 358 V C -0.041 176.120 176.094 0.111 0.000 1.039 358 V CA 0.548 62.893 62.300 0.075 0.000 1.055 358 V CB 1.214 33.106 31.823 0.114 0.000 0.969 358 V HN 0.835 nan 8.190 nan 0.000 0.482 359 T N 7.117 121.769 114.554 0.163 0.000 2.952 359 T HA 0.425 4.775 4.350 0.000 0.000 0.305 359 T C -2.892 171.898 174.700 0.149 0.000 1.064 359 T CA -1.091 61.114 62.100 0.175 0.000 1.008 359 T CB 2.268 71.268 68.868 0.220 0.000 1.078 359 T HN 0.450 nan 8.240 nan 0.000 0.459 360 P HA 0.398 nan 4.420 nan 0.000 0.282 360 P C -1.037 176.268 177.300 0.009 0.000 1.262 360 P CA -0.377 62.751 63.100 0.046 0.000 0.773 360 P CB 0.689 32.404 31.700 0.025 0.000 0.879 361 V N 5.237 125.130 119.914 -0.034 0.000 2.444 361 V HA 0.183 4.303 4.120 0.000 0.000 0.294 361 V C 0.129 176.152 176.094 -0.118 0.000 1.022 361 V CA -0.872 61.358 62.300 -0.117 0.000 0.850 361 V CB 1.756 33.450 31.823 -0.215 0.000 0.992 361 V HN 0.372 nan 8.190 nan 0.000 0.426 362 L N 5.693 126.815 121.223 -0.169 0.000 2.295 362 L HA 0.697 5.037 4.340 0.000 0.000 0.288 362 L C 0.675 177.442 176.870 -0.172 0.000 1.079 362 L CA 0.275 55.021 54.840 -0.157 0.000 0.830 362 L CB 0.364 42.334 42.059 -0.149 0.000 1.200 362 L HN 0.792 nan 8.230 nan 0.000 0.438 363 A N 3.089 125.865 122.820 -0.074 0.000 2.296 363 A HA 0.407 4.728 4.320 0.000 0.000 0.264 363 A C 1.353 178.893 177.584 -0.072 0.000 1.097 363 A CA 0.282 52.288 52.037 -0.053 0.000 0.811 363 A CB 0.070 19.135 19.000 0.108 0.000 1.072 363 A HN 0.892 nan 8.150 nan 0.000 0.495 364 T N -1.161 113.350 114.554 -0.071 0.000 3.007 364 T HA -0.133 4.218 4.350 0.000 0.000 0.270 364 T C 0.918 175.596 174.700 -0.037 0.000 1.107 364 T CA 1.252 63.315 62.100 -0.062 0.000 1.118 364 T CB -0.546 68.288 68.868 -0.057 0.000 0.889 364 T HN 0.782 nan 8.240 nan 0.000 0.506 365 N N 1.676 120.368 118.700 -0.014 0.000 2.449 365 N HA -0.018 4.722 4.740 0.000 0.000 0.191 365 N C 0.320 175.812 175.510 -0.029 0.000 1.161 365 N CA 0.094 53.140 53.050 -0.007 0.000 0.863 365 N CB -0.807 37.695 38.487 0.025 0.000 0.980 365 N HN 0.342 nan 8.380 nan 0.000 0.458 366 N N -1.430 117.241 118.700 -0.049 0.000 2.828 366 N HA -0.145 4.595 4.740 0.000 0.000 0.248 366 N C -1.019 174.420 175.510 -0.120 0.000 1.044 366 N CA 1.235 54.239 53.050 -0.078 0.000 0.851 366 N CB -1.899 36.549 38.487 -0.065 0.000 1.136 366 N HN 0.385 nan 8.380 nan 0.000 0.572 367 T N 1.026 115.488 114.554 -0.152 0.000 2.882 367 T HA 0.348 4.698 4.350 0.000 0.000 0.287 367 T C 0.490 174.918 174.700 -0.454 0.000 0.992 367 T CA 0.014 61.908 62.100 -0.343 0.000 1.076 367 T CB 1.615 70.187 68.868 -0.492 0.000 0.961 367 T HN -0.045 nan 8.240 nan 0.000 0.490 368 T N 3.701 117.961 114.554 -0.490 0.000 2.806 368 T HA 0.466 4.816 4.350 0.000 0.000 0.290 368 T C -0.938 173.393 174.700 -0.615 0.000 0.966 368 T CA -0.177 61.693 62.100 -0.384 0.000 1.060 368 T CB 0.071 68.805 68.868 -0.223 0.000 0.927 368 T HN 0.395 nan 8.240 nan 0.000 0.485 369 Y N 1.619 121.762 120.300 -0.262 0.000 2.485 369 Y HA 0.395 4.945 4.550 0.000 0.000 0.345 369 Y C 0.561 176.403 175.900 -0.097 0.000 0.998 369 Y CA -1.361 56.533 58.100 -0.344 0.000 1.059 369 Y CB 1.407 39.471 38.460 -0.660 0.000 1.234 369 Y HN 0.469 nan 8.280 nan 0.000 0.461 370 N N 2.862 121.688 118.700 0.209 0.000 2.422 370 N HA 0.405 5.145 4.740 0.000 0.000 0.264 370 N C -1.220 174.486 175.510 0.326 0.000 1.063 370 N CA -0.107 53.082 53.050 0.231 0.000 0.959 370 N CB 1.289 39.892 38.487 0.195 0.000 1.087 370 N HN 0.402 nan 8.380 nan 0.000 0.483 371 L N 1.601 122.998 121.223 0.290 0.000 2.230 371 L HA 0.624 4.964 4.340 0.000 0.000 0.255 371 L C -0.097 176.975 176.870 0.337 0.000 1.039 371 L CA -0.728 54.319 54.840 0.344 0.000 0.846 371 L CB 1.289 43.567 42.059 0.364 0.000 1.419 371 L HN 0.375 nan 8.230 nan 0.000 0.435 372 I N 0.978 121.745 120.570 0.328 0.000 2.382 372 I HA 0.615 4.785 4.170 0.000 0.000 0.286 372 I C -0.316 175.803 176.117 0.002 0.000 1.002 372 I CA -0.701 60.664 61.300 0.108 0.000 1.135 372 I CB 1.655 39.698 38.000 0.072 0.000 1.288 372 I HN 0.554 nan 8.210 nan 0.000 0.448 373 A N 7.073 129.658 122.820 -0.392 0.000 2.260 373 A HA 0.707 5.027 4.320 0.000 0.000 0.308 373 A C -0.930 176.216 177.584 -0.729 0.000 1.254 373 A CA -0.163 51.353 52.037 -0.868 0.000 0.874 373 A CB -0.022 18.256 19.000 -1.203 0.000 1.153 373 A HN 0.588 nan 8.150 nan 0.000 0.527 374 F N 1.730 121.334 119.950 -0.577 0.000 2.402 374 F HA 0.397 4.924 4.527 0.000 0.000 0.355 374 F C 0.570 176.044 175.800 -0.543 0.000 1.123 374 F CA -0.083 57.582 58.000 -0.559 0.000 1.021 374 F CB 2.393 41.108 39.000 -0.474 0.000 1.160 374 F HN 0.433 nan 8.300 nan 0.000 0.451 375 T N 4.570 118.846 114.554 -0.463 0.000 2.770 375 T HA 0.423 4.773 4.350 0.000 0.000 0.283 375 T C -0.662 173.703 174.700 -0.558 0.000 0.988 375 T CA -0.437 61.442 62.100 -0.368 0.000 0.957 375 T CB 0.290 68.990 68.868 -0.281 0.000 0.930 375 T HN 0.153 nan 8.240 nan 0.000 0.443 376 F N 2.716 122.315 119.950 -0.585 0.000 2.411 376 F HA 0.332 4.859 4.527 0.000 0.000 0.355 376 F C 1.089 176.553 175.800 -0.561 0.000 1.117 376 F CA -0.723 56.890 58.000 -0.645 0.000 1.139 376 F CB 1.036 39.345 39.000 -1.151 0.000 1.120 376 F HN 0.340 nan 8.300 nan 0.000 0.493 377 Q N 3.845 123.426 119.800 -0.365 0.000 2.462 377 Q HA 0.351 4.691 4.340 0.000 0.000 0.247 377 Q C -1.022 174.943 176.000 -0.060 0.000 1.044 377 Q CA -0.639 54.837 55.803 -0.545 0.000 0.803 377 Q CB 1.382 29.591 28.738 -0.882 0.000 1.190 377 Q HN 0.621 nan 8.270 nan 0.000 0.507 378 C N 1.071 120.465 119.300 0.156 0.000 2.601 378 C HA 0.324 4.784 4.460 0.000 0.000 0.409 378 C C 1.939 177.042 174.990 0.189 0.000 1.293 378 C CA -0.188 58.951 59.018 0.201 0.000 2.101 378 C CB 0.300 28.186 27.740 0.243 0.000 2.639 378 C HN 1.002 nan 8.230 nan 0.000 0.592 379 A N 2.866 125.774 122.820 0.147 0.000 1.898 379 A HA 0.030 4.350 4.320 0.000 0.000 0.216 379 A C 1.152 178.796 177.584 0.101 0.000 1.181 379 A CA 1.353 53.461 52.037 0.118 0.000 0.620 379 A CB -0.215 18.845 19.000 0.099 0.000 0.819 379 A HN 0.783 nan 8.150 nan 0.000 0.442 380 S N -1.480 114.271 115.700 0.085 0.000 2.568 380 S HA 0.673 5.143 4.470 0.000 0.000 0.302 380 S C 0.041 174.669 174.600 0.047 0.000 1.082 380 S CA -0.314 57.914 58.200 0.047 0.000 1.009 380 S CB 1.710 64.912 63.200 0.002 0.000 1.069 380 S HN 0.742 nan 8.310 nan 0.000 0.500 381 A N 0.663 123.504 122.820 0.035 0.000 2.346 381 A HA 0.734 5.054 4.320 0.000 0.000 0.252 381 A C 1.264 178.828 177.584 -0.034 0.000 1.089 381 A CA 0.394 52.449 52.037 0.030 0.000 0.797 381 A CB -0.410 18.612 19.000 0.037 0.000 1.047 381 A HN 1.505 nan 8.150 nan 0.000 0.494 382 G N -1.146 107.618 108.800 -0.061 0.000 3.611 382 G HA2 -0.058 3.903 3.960 0.000 0.000 0.217 382 G HA3 -0.058 3.903 3.960 0.000 0.000 0.217 382 G C 0.844 175.620 174.900 -0.207 0.000 1.023 382 G CA 0.531 45.559 45.100 -0.120 0.000 0.887 382 G HN 1.143 nan 8.290 nan 0.000 0.420 383 L N 0.816 121.838 121.223 -0.336 0.000 2.081 383 L HA 0.264 4.604 4.340 0.000 0.000 0.212 383 L C 1.744 178.133 176.870 -0.803 0.000 1.080 383 L CA 2.105 56.540 54.840 -0.675 0.000 0.754 383 L CB -0.629 40.822 42.059 -1.014 0.000 0.893 383 L HN 0.274 nan 8.230 nan 0.000 0.433 384 F N -1.562 118.299 119.950 -0.149 0.000 2.654 384 F HA 0.317 4.844 4.527 0.001 0.000 0.303 384 F C 0.785 176.526 175.800 -0.098 0.000 1.099 384 F CA -0.828 57.078 58.000 -0.158 0.000 1.270 384 F CB -0.593 38.313 39.000 -0.156 0.000 1.024 384 F HN 0.042 nan 8.300 nan 0.000 0.548 385 N N 3.329 122.032 118.700 0.005 0.000 2.420 385 N HA 0.145 4.885 4.740 0.000 0.000 0.249 385 N C -1.821 173.672 175.510 -0.027 0.000 1.033 385 N CA -2.113 50.934 53.050 -0.005 0.000 0.944 385 N CB 1.469 39.941 38.487 -0.024 0.000 1.113 385 N HN -0.082 nan 8.380 nan 0.000 0.502 386 P HA -0.065 nan 4.420 nan 0.000 0.231 386 P C 0.767 178.052 177.300 -0.024 0.000 1.158 386 P CA 0.991 64.081 63.100 -0.016 0.000 0.763 386 P CB -0.017 31.683 31.700 -0.001 0.000 0.805 387 T N -4.185 110.353 114.554 -0.027 0.000 3.086 387 T HA 0.161 4.511 4.350 0.000 0.000 0.250 387 T C 0.591 175.266 174.700 -0.041 0.000 1.074 387 T CA -0.134 61.949 62.100 -0.029 0.000 0.988 387 T CB -0.424 68.429 68.868 -0.024 0.000 0.988 387 T HN -0.195 nan 8.240 nan 0.000 0.530 388 V N 2.464 122.345 119.914 -0.056 0.000 2.394 388 V HA 0.501 4.621 4.120 0.000 0.000 0.282 388 V C -0.597 175.449 176.094 -0.079 0.000 1.031 388 V CA -0.991 61.264 62.300 -0.075 0.000 0.881 388 V CB 1.090 32.852 31.823 -0.102 0.000 0.982 388 V HN 0.455 nan 8.190 nan 0.000 0.451 389 N N 2.395 121.054 118.700 -0.068 0.000 2.265 389 N HA 0.900 5.640 4.740 0.000 0.000 0.300 389 N C 0.087 175.565 175.510 -0.053 0.000 1.148 389 N CA -0.104 52.912 53.050 -0.058 0.000 0.772 389 N CB 2.380 40.843 38.487 -0.040 0.000 1.434 389 N HN 1.031 nan 8.380 nan 0.000 0.481 390 G N -0.633 108.141 108.800 -0.042 0.000 2.332 390 G HA2 0.283 4.243 3.960 0.000 0.000 0.265 390 G HA3 0.283 4.243 3.960 0.000 0.000 0.265 390 G C -1.517 173.378 174.900 -0.007 0.000 1.329 390 G CA -0.314 44.775 45.100 -0.017 0.000 0.949 390 G HN 0.771 nan 8.290 nan 0.000 0.476 391 T N -3.037 111.538 114.554 0.035 0.000 2.896 391 T HA 0.815 5.165 4.350 0.000 0.000 0.297 391 T C -1.307 173.471 174.700 0.129 0.000 1.108 391 T CA -0.239 61.888 62.100 0.046 0.000 1.004 391 T CB 1.942 70.828 68.868 0.031 0.000 1.159 391 T HN 2.055 nan 8.240 nan 0.000 0.499 392 V N 0.648 120.630 119.914 0.114 0.000 2.686 392 V HA 0.851 4.971 4.120 0.000 0.000 0.306 392 V C -1.107 175.033 176.094 0.078 0.000 1.065 392 V CA -0.400 61.998 62.300 0.165 0.000 0.894 392 V CB 1.382 33.365 31.823 0.267 0.000 1.004 392 V HN 1.566 nan 8.190 nan 0.000 0.424 393 A N 6.951 129.787 122.820 0.027 0.000 2.356 393 A HA 0.908 5.228 4.320 0.000 0.000 0.310 393 A C -1.159 176.452 177.584 0.045 0.000 1.075 393 A CA -0.539 51.522 52.037 0.041 0.000 0.746 393 A CB 1.412 20.424 19.000 0.019 0.000 1.221 393 A HN 1.291 nan 8.150 nan 0.000 0.443 394 I N 1.819 122.446 120.570 0.095 0.000 2.582 394 I HA 0.784 4.954 4.170 0.000 0.000 0.292 394 I C 0.117 176.296 176.117 0.104 0.000 1.066 394 I CA 0.561 61.914 61.300 0.088 0.000 1.053 394 I CB 2.107 40.165 38.000 0.097 0.000 1.241 394 I HN 1.388 nan 8.210 nan 0.000 0.421 395 G N 6.141 114.967 108.800 0.043 0.000 2.357 395 G HA2 0.103 4.063 3.960 0.000 0.000 0.289 395 G HA3 0.103 4.063 3.960 0.000 0.000 0.289 395 G C -3.183 171.719 174.900 0.004 0.000 1.302 395 G CA -0.831 44.183 45.100 -0.143 0.000 0.936 395 G HN 0.503 nan 8.290 nan 0.000 0.513 396 P HA 0.447 nan 4.420 nan 0.000 0.276 396 P C -0.166 176.959 177.300 -0.291 0.000 1.243 396 P CA -0.104 62.597 63.100 -0.664 0.000 0.768 396 P CB 1.379 32.771 31.700 -0.513 0.000 0.856 397 V N 4.881 124.563 119.914 -0.387 0.000 2.368 397 V HA 0.118 4.238 4.120 0.000 0.000 0.266 397 V C 0.594 176.659 176.094 -0.047 0.000 1.045 397 V CA -0.402 61.717 62.300 -0.301 0.000 0.899 397 V CB 1.087 32.660 31.823 -0.416 0.000 1.006 397 V HN 0.294 nan 8.190 nan 0.000 0.470 398 V N 5.160 125.140 119.914 0.109 0.000 2.435 398 V HA 0.455 4.575 4.120 0.000 0.000 0.290 398 V C -0.122 176.109 176.094 0.227 0.000 1.030 398 V CA -0.581 61.798 62.300 0.132 0.000 0.881 398 V CB 1.491 33.364 31.823 0.083 0.000 0.983 398 V HN 0.908 nan 8.190 nan 0.000 0.445 399 H N 2.664 121.808 119.070 0.122 0.000 2.600 399 H HA 0.570 5.126 4.556 0.000 0.000 0.357 399 H C -1.270 174.099 175.328 0.068 0.000 1.106 399 H CA -0.403 55.701 56.048 0.092 0.000 1.193 399 H CB 2.232 32.076 29.762 0.137 0.000 1.594 399 H HN 0.658 nan 8.280 nan 0.000 0.526 400 T N 4.553 118.840 114.554 -0.444 0.000 2.841 400 T HA 0.467 4.817 4.350 0.000 0.000 0.283 400 T C -0.567 173.789 174.700 -0.574 0.000 1.000 400 T CA -0.487 61.380 62.100 -0.389 0.000 0.977 400 T CB 0.569 69.343 68.868 -0.156 0.000 0.979 400 T HN 0.780 nan 8.240 nan 0.000 0.446 401 C N 1.750 120.831 119.300 -0.364 0.000 3.288 401 C HA 0.816 5.276 4.460 0.000 0.000 0.318 401 C C -3.199 171.742 174.990 -0.081 0.000 1.356 401 C CA -2.564 56.332 59.018 -0.203 0.000 1.359 401 C CB 0.844 28.502 27.740 -0.137 0.000 1.688 401 C HN 0.533 nan 8.230 nan 0.000 0.467 402 P HA 0.388 nan 4.420 nan 0.000 0.268 402 P C -0.167 177.132 177.300 -0.001 0.000 1.204 402 P CA 0.671 63.760 63.100 -0.019 0.000 0.768 402 P CB 0.446 32.139 31.700 -0.010 0.000 0.842 403 A N 3.108 125.921 122.820 -0.012 0.000 2.286 403 A HA 0.523 4.843 4.320 0.000 0.000 0.286 403 A C 1.581 179.159 177.584 -0.011 0.000 1.097 403 A CA 0.140 52.168 52.037 -0.015 0.000 0.821 403 A CB 0.093 19.058 19.000 -0.059 0.000 1.076 403 A HN 0.542 nan 8.150 nan 0.000 0.490 404 A N 1.071 123.890 122.820 -0.002 0.000 2.019 404 A HA 0.105 4.426 4.320 0.000 0.000 0.219 404 A C 1.102 178.677 177.584 -0.015 0.000 1.164 404 A CA 1.735 53.777 52.037 0.008 0.000 0.644 404 A CB -0.306 18.716 19.000 0.036 0.000 0.805 404 A HN 0.991 nan 8.150 nan 0.000 0.449 405 R N -3.565 116.909 120.500 -0.044 0.000 2.712 405 R HA 0.650 4.990 4.340 0.000 0.000 0.272 405 R C -0.465 175.786 176.300 -0.081 0.000 1.032 405 R CA -0.389 55.680 56.100 -0.052 0.000 0.874 405 R CB 0.645 30.916 30.300 -0.049 0.000 1.256 405 R HN 0.243 nan 8.270 nan 0.000 0.468 406 A N 1.505 124.284 122.820 -0.069 0.000 2.406 406 A HA 0.454 4.774 4.320 0.000 0.000 0.243 406 A C -2.106 175.413 177.584 -0.109 0.000 1.082 406 A CA -1.171 50.818 52.037 -0.080 0.000 0.786 406 A CB -0.498 18.470 19.000 -0.052 0.000 1.029 406 A HN 0.537 nan 8.150 nan 0.000 0.495 407 P HA 0.258 nan 4.420 nan 0.000 0.266 407 P C -0.693 176.553 177.300 -0.089 0.000 1.195 407 P CA 0.233 63.245 63.100 -0.147 0.000 0.768 407 P CB 0.466 32.090 31.700 -0.125 0.000 0.838 408 V N -0.553 119.309 119.914 -0.087 0.000 2.841 408 V HA 0.715 4.835 4.120 0.000 0.000 0.310 408 V C -0.123 175.952 176.094 -0.031 0.000 1.090 408 V CA -0.899 61.372 62.300 -0.049 0.000 0.930 408 V CB 1.503 33.300 31.823 -0.044 0.000 1.014 408 V HN 0.608 nan 8.190 nan 0.000 0.425 409 T N 1.083 115.630 114.554 -0.012 0.000 2.904 409 T HA 0.639 4.989 4.350 0.000 0.000 0.290 409 T C 0.673 175.377 174.700 0.006 0.000 1.018 409 T CA -0.023 62.080 62.100 0.004 0.000 1.075 409 T CB 1.377 70.250 68.868 0.009 0.000 0.986 409 T HN 1.876 nan 8.240 nan 0.000 0.523 410 V N 0.000 119.923 119.914 0.014 0.000 2.409 410 V HA 0.000 4.120 4.120 0.000 0.000 0.244 410 V CA 0.000 62.309 62.300 0.015 0.000 1.235 410 V CB 0.000 31.836 31.823 0.022 0.000 1.184 410 V HN 0.000 nan 8.190 nan 0.000 0.556