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 1zkk_1_A DATA FIRST_RESID 193 DATA SEQUENCE KSKAELQSEE RKRIDELIES GKEEGMKIDL IDGKGRGVIA TKQFSRGDFV DATA SEQUENCE VEYHGDLIEI TDAKKREALY AQDPSTGCYM YYFQYLSKTY CVDATRETNR DATA SEQUENCE LGRLINHSKC GNCQTKLHDI DGVPHLILIA SRDIAAGEEL LYDYGDRSKA DATA SEQUENCE SIEAHPWLKH 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 193 K HA 0.000 nan 4.320 nan 0.000 0.191 193 K C 0.000 176.604 176.600 0.007 0.000 0.988 193 K CA 0.000 56.291 56.287 0.006 0.000 0.838 193 K CB 0.000 32.504 32.500 0.006 0.000 1.064 194 S N 0.472 116.177 115.700 0.008 0.000 2.608 194 S HA 0.133 4.609 4.470 0.011 0.000 0.261 194 S C 1.117 175.723 174.600 0.011 0.000 1.314 194 S CA -0.302 57.903 58.200 0.009 0.000 0.992 194 S CB 1.432 64.636 63.200 0.008 0.000 0.935 194 S HN 0.788 nan 8.310 nan 0.000 0.564 195 K N 0.708 121.115 120.400 0.012 0.000 2.032 195 K HA -0.140 4.186 4.320 0.011 0.000 0.209 195 K C 2.264 178.873 176.600 0.015 0.000 1.048 195 K CA 1.391 57.687 56.287 0.014 0.000 0.927 195 K CB -0.955 31.554 32.500 0.015 0.000 0.712 195 K HN 0.768 nan 8.250 nan 0.000 0.441 196 A N 1.260 124.089 122.820 0.014 0.000 1.908 196 A HA -0.219 4.108 4.320 0.011 0.000 0.218 196 A C 1.878 179.470 177.584 0.013 0.000 1.181 196 A CA 1.865 53.910 52.037 0.013 0.000 0.627 196 A CB -0.509 18.498 19.000 0.011 0.000 0.818 196 A HN 0.506 nan 8.150 nan 0.000 0.445 197 E N -0.381 119.826 120.200 0.011 0.000 2.072 197 E HA -0.129 4.227 4.350 0.011 0.000 0.191 197 E C 1.961 178.567 176.600 0.011 0.000 0.985 197 E CA 1.156 57.562 56.400 0.009 0.000 0.801 197 E CB -0.263 29.441 29.700 0.007 0.000 0.750 197 E HN 0.635 nan 8.360 nan 0.000 0.452 198 L N 0.804 122.035 121.223 0.013 0.000 2.093 198 L HA -0.227 4.120 4.340 0.011 0.000 0.208 198 L C 2.535 179.417 176.870 0.020 0.000 1.085 198 L CA 1.219 56.068 54.840 0.015 0.000 0.755 198 L CB -0.318 41.751 42.059 0.016 0.000 0.904 198 L HN 0.129 nan 8.230 nan 0.000 0.435 199 Q N -0.940 118.874 119.800 0.023 0.000 2.084 199 Q HA -0.213 4.133 4.340 0.011 0.000 0.202 199 Q C 2.498 178.518 176.000 0.032 0.000 0.978 199 Q CA 1.810 57.632 55.803 0.031 0.000 0.844 199 Q CB -0.213 28.543 28.738 0.030 0.000 0.898 199 Q HN 0.408 nan 8.270 nan 0.000 0.426 200 S N 0.557 116.271 115.700 0.023 0.000 2.368 200 S HA -0.189 4.287 4.470 0.011 0.000 0.225 200 S C 1.686 176.295 174.600 0.016 0.000 1.030 200 S CA 1.247 59.459 58.200 0.019 0.000 0.999 200 S CB -0.029 63.178 63.200 0.012 0.000 0.844 200 S HN 0.324 nan 8.310 nan 0.000 0.459 201 E N 0.485 120.691 120.200 0.011 0.000 2.106 201 E HA -0.150 4.206 4.350 0.011 0.000 0.192 201 E C 2.199 178.801 176.600 0.003 0.000 0.984 201 E CA 1.127 57.529 56.400 0.003 0.000 0.806 201 E CB -0.190 29.511 29.700 0.002 0.000 0.750 201 E HN 0.661 nan 8.360 nan 0.000 0.458 202 E N 1.210 121.419 120.200 0.015 0.000 2.047 202 E HA -0.227 4.129 4.350 0.011 0.000 0.191 202 E C 2.236 178.847 176.600 0.018 0.000 0.987 202 E CA 0.764 57.174 56.400 0.017 0.000 0.799 202 E CB 0.040 29.761 29.700 0.035 0.000 0.752 202 E HN 0.038 nan 8.360 nan 0.000 0.449 203 R N 0.819 121.352 120.500 0.056 0.000 2.091 203 R HA -0.168 4.178 4.340 0.011 0.000 0.238 203 R C 2.531 178.855 176.300 0.041 0.000 1.136 203 R CA 1.705 57.872 56.100 0.111 0.000 0.959 203 R CB -0.107 30.262 30.300 0.115 0.000 0.856 203 R HN -0.047 nan 8.270 nan 0.000 0.437 204 K N 0.685 121.088 120.400 0.005 0.000 2.057 204 K HA -0.152 4.174 4.320 0.011 0.000 0.207 204 K C 2.067 178.624 176.600 -0.072 0.000 1.049 204 K CA 1.464 57.735 56.287 -0.025 0.000 0.931 204 K CB -0.068 32.419 32.500 -0.020 0.000 0.714 204 K HN 0.247 nan 8.250 nan 0.000 0.440 205 R N 0.233 120.685 120.500 -0.080 0.000 2.073 205 R HA -0.071 4.275 4.340 0.011 0.000 0.234 205 R C 2.502 178.657 176.300 -0.242 0.000 1.134 205 R CA 1.579 57.601 56.100 -0.129 0.000 0.952 205 R CB -0.340 29.905 30.300 -0.092 0.000 0.850 205 R HN 0.234 nan 8.270 nan 0.000 0.433 206 I N 0.882 121.303 120.570 -0.248 0.000 2.202 206 I HA -0.261 3.915 4.170 0.011 0.000 0.242 206 I C 1.592 177.452 176.117 -0.429 0.000 1.091 206 I CA 1.258 62.296 61.300 -0.436 0.000 1.368 206 I CB -0.335 37.390 38.000 -0.459 0.000 1.058 206 I HN 0.092 nan 8.210 nan 0.000 0.410 207 D N 0.897 121.167 120.400 -0.217 0.000 2.123 207 D HA -0.201 4.445 4.640 0.011 0.000 0.196 207 D C 2.093 178.276 176.300 -0.194 0.000 0.992 207 D CA 1.293 55.205 54.000 -0.146 0.000 0.833 207 D CB -0.258 40.520 40.800 -0.036 0.000 0.954 207 D HN 0.387 nan 8.370 nan 0.000 0.455 208 E N -0.121 119.964 120.200 -0.192 0.000 2.077 208 E HA -0.121 4.236 4.350 0.011 0.000 0.193 208 E C 2.266 178.721 176.600 -0.242 0.000 0.989 208 E CA 0.506 56.799 56.400 -0.178 0.000 0.800 208 E CB -0.068 29.543 29.700 -0.148 0.000 0.746 208 E HN 0.258 nan 8.360 nan 0.000 0.452 209 L N 0.423 121.408 121.223 -0.397 0.000 2.109 209 L HA -0.121 4.225 4.340 0.011 0.000 0.207 209 L C 2.322 178.948 176.870 -0.406 0.000 1.086 209 L CA 0.660 55.192 54.840 -0.513 0.000 0.760 209 L CB -0.162 41.261 42.059 -1.060 0.000 0.910 209 L HN 0.154 nan 8.230 nan 0.000 0.437 210 I N -0.170 120.157 120.570 -0.404 0.000 2.226 210 I HA -0.296 3.881 4.170 0.011 0.000 0.245 210 I C 2.596 178.623 176.117 -0.150 0.000 1.100 210 I CA 1.261 62.422 61.300 -0.233 0.000 1.374 210 I CB -0.139 37.658 38.000 -0.339 0.000 1.057 210 I HN 0.296 nan 8.210 nan 0.000 0.413 211 E N 1.360 121.468 120.200 -0.154 0.000 2.031 211 E HA -0.236 4.120 4.350 0.011 0.000 0.193 211 E C 2.216 178.767 176.600 -0.082 0.000 0.994 211 E CA 2.264 58.608 56.400 -0.093 0.000 0.800 211 E CB -0.205 29.443 29.700 -0.085 0.000 0.752 211 E HN 0.464 nan 8.360 nan 0.000 0.447 212 S N -0.926 114.713 115.700 -0.101 0.000 2.428 212 S HA 0.032 4.508 4.470 0.011 0.000 0.230 212 S C 1.861 176.413 174.600 -0.079 0.000 1.014 212 S CA 0.827 58.977 58.200 -0.083 0.000 0.957 212 S CB -0.681 62.467 63.200 -0.086 0.000 0.784 212 S HN 0.728 nan 8.310 nan 0.000 0.499 213 G N 1.249 109.995 108.800 -0.089 0.000 2.203 213 G HA2 -0.346 3.621 3.960 0.011 0.000 0.263 213 G HA3 -0.346 3.621 3.960 0.011 0.000 0.263 213 G C -0.020 174.852 174.900 -0.046 0.000 1.012 213 G CA 0.590 45.638 45.100 -0.087 0.000 0.749 213 G HN 0.740 nan 8.290 nan 0.000 0.512 214 K N 0.675 121.057 120.400 -0.031 0.000 2.379 214 K HA 0.349 4.676 4.320 0.011 0.000 0.284 214 K C 0.450 177.088 176.600 0.063 0.000 1.044 214 K CA 0.216 56.502 56.287 -0.002 0.000 0.974 214 K CB 0.163 32.652 32.500 -0.019 0.000 0.962 214 K HN 0.386 nan 8.250 nan 0.000 0.474 215 E N 4.034 124.270 120.200 0.060 0.000 3.786 215 E HA 0.071 4.427 4.350 0.011 0.000 0.215 215 E C -1.010 175.650 176.600 0.100 0.000 1.188 215 E CA -0.211 56.247 56.400 0.096 0.000 1.248 215 E CB 0.873 30.605 29.700 0.053 0.000 1.260 215 E HN 0.562 nan 8.360 nan 0.000 0.426 216 E N -0.250 120.017 120.200 0.112 0.000 2.349 216 E HA 0.337 4.693 4.350 0.011 0.000 0.262 216 E C 0.863 177.545 176.600 0.138 0.000 1.088 216 E CA -0.126 56.324 56.400 0.083 0.000 0.899 216 E CB 1.073 30.793 29.700 0.034 0.000 1.044 216 E HN 0.485 nan 8.360 nan 0.000 0.420 217 G N 1.447 110.296 108.800 0.082 0.000 2.136 217 G HA2 -0.281 3.686 3.960 0.011 0.000 0.242 217 G HA3 -0.281 3.686 3.960 0.011 0.000 0.242 217 G C -0.064 174.985 174.900 0.249 0.000 0.989 217 G CA 0.318 45.470 45.100 0.087 0.000 0.682 217 G HN 0.333 nan 8.290 nan 0.000 0.522 218 M N -0.735 118.971 119.600 0.177 0.000 2.531 218 M HA 0.613 5.099 4.480 0.011 0.000 0.286 218 M C -0.259 176.089 176.300 0.080 0.000 1.232 218 M CA -0.852 54.534 55.300 0.143 0.000 0.877 218 M CB 2.711 35.383 32.600 0.120 0.000 1.726 218 M HN 0.325 nan 8.290 nan 0.000 0.463 219 K N 1.175 121.612 120.400 0.061 0.000 2.533 219 K HA 0.718 5.045 4.320 0.011 0.000 0.272 219 K C -1.647 174.972 176.600 0.032 0.000 0.985 219 K CA -0.868 55.443 56.287 0.040 0.000 0.876 219 K CB 1.801 34.321 32.500 0.033 0.000 1.452 219 K HN 0.645 nan 8.250 nan 0.000 0.439 220 I N 1.372 121.957 120.570 0.024 0.000 2.474 220 I HA 0.217 4.394 4.170 0.011 0.000 0.287 220 I C -0.399 175.727 176.117 0.016 0.000 1.048 220 I CA -0.051 61.261 61.300 0.021 0.000 1.383 220 I CB 0.982 38.992 38.000 0.017 0.000 1.412 220 I HN 0.647 nan 8.210 nan 0.000 0.531 221 D N 4.937 125.345 120.400 0.013 0.000 2.596 221 D HA 0.454 5.101 4.640 0.011 0.000 0.234 221 D C -1.028 175.274 176.300 0.002 0.000 1.181 221 D CA -0.506 53.498 54.000 0.007 0.000 0.856 221 D CB 1.964 42.768 40.800 0.007 0.000 1.498 221 D HN 0.245 nan 8.370 nan 0.000 0.446 222 L N 2.273 123.495 121.223 -0.002 0.000 2.319 222 L HA 0.379 4.725 4.340 0.011 0.000 0.280 222 L C -0.180 176.681 176.870 -0.015 0.000 1.099 222 L CA -0.496 54.339 54.840 -0.008 0.000 0.828 222 L CB 0.683 42.739 42.059 -0.006 0.000 1.150 222 L HN 0.271 nan 8.230 nan 0.000 0.442 223 I N 2.602 123.156 120.570 -0.026 0.000 2.378 223 I HA 0.147 4.323 4.170 0.011 0.000 0.291 223 I C 0.026 176.116 176.117 -0.045 0.000 0.992 223 I CA -0.582 60.696 61.300 -0.036 0.000 1.154 223 I CB 1.543 39.514 38.000 -0.047 0.000 1.315 223 I HN 0.508 nan 8.210 nan 0.000 0.448 224 D N 4.987 125.366 120.400 -0.036 0.000 2.502 224 D HA 0.180 4.826 4.640 0.011 0.000 0.249 224 D C 1.295 177.566 176.300 -0.048 0.000 1.188 224 D CA 1.773 55.753 54.000 -0.034 0.000 0.890 224 D CB 0.547 41.332 40.800 -0.025 0.000 1.140 224 D HN 0.906 nan 8.370 nan 0.000 0.505 225 G N 3.925 112.695 108.800 -0.049 0.000 2.179 225 G HA2 -0.316 3.650 3.960 0.011 0.000 0.260 225 G HA3 -0.316 3.650 3.960 0.011 0.000 0.260 225 G C 0.963 175.789 174.900 -0.124 0.000 0.977 225 G CA 0.619 45.682 45.100 -0.062 0.000 0.641 225 G HN 0.585 nan 8.290 nan 0.000 0.533 226 K N -0.227 120.092 120.400 -0.136 0.000 2.440 226 K HA 0.464 4.791 4.320 0.011 0.000 0.207 226 K C 1.584 178.093 176.600 -0.152 0.000 1.112 226 K CA 0.442 56.601 56.287 -0.213 0.000 1.036 226 K CB 1.402 33.771 32.500 -0.219 0.000 0.935 226 K HN 1.335 nan 8.250 nan 0.000 0.564 227 G N 2.553 111.302 108.800 -0.085 0.000 2.498 227 G HA2 -0.315 3.652 3.960 0.011 0.000 0.251 227 G HA3 -0.315 3.652 3.960 0.011 0.000 0.251 227 G C -0.703 174.180 174.900 -0.029 0.000 1.170 227 G CA -0.417 44.657 45.100 -0.043 0.000 0.944 227 G HN 0.235 nan 8.290 nan 0.000 0.567 228 R N 0.650 121.148 120.500 -0.004 0.000 2.490 228 R HA 0.550 4.896 4.340 0.011 0.000 0.278 228 R C 0.705 177.006 176.300 0.002 0.000 1.069 228 R CA 0.411 56.516 56.100 0.008 0.000 1.080 228 R CB 1.007 31.326 30.300 0.032 0.000 1.030 228 R HN 1.033 nan 8.270 nan 0.000 0.491 229 G N 0.160 108.963 108.800 0.004 0.000 2.798 229 G HA2 0.539 4.506 3.960 0.011 0.000 0.286 229 G HA3 0.539 4.506 3.960 0.011 0.000 0.286 229 G C -1.464 173.451 174.900 0.025 0.000 1.389 229 G CA -0.543 44.564 45.100 0.012 0.000 0.894 229 G HN 0.340 nan 8.290 nan 0.000 0.488 230 V N 0.944 120.878 119.914 0.033 0.000 2.448 230 V HA 0.576 4.703 4.120 0.011 0.000 0.295 230 V C 0.044 176.152 176.094 0.024 0.000 1.025 230 V CA -0.618 61.701 62.300 0.032 0.000 0.859 230 V CB 1.111 32.957 31.823 0.039 0.000 0.988 230 V HN 0.793 nan 8.190 nan 0.000 0.431 231 I N 1.704 122.293 120.570 0.031 0.000 2.603 231 I HA 0.964 5.141 4.170 0.011 0.000 0.300 231 I C 0.298 176.458 176.117 0.072 0.000 1.017 231 I CA -0.838 60.484 61.300 0.037 0.000 1.098 231 I CB 1.992 40.011 38.000 0.031 0.000 1.279 231 I HN 0.618 nan 8.210 nan 0.000 0.437 232 A N 3.359 126.239 122.820 0.099 0.000 2.477 232 A HA 0.421 4.748 4.320 0.011 0.000 0.246 232 A C 0.968 178.641 177.584 0.148 0.000 1.078 232 A CA 0.288 52.450 52.037 0.210 0.000 0.770 232 A CB 0.045 19.214 19.000 0.282 0.000 1.011 232 A HN 0.945 nan 8.150 nan 0.000 0.494 233 T N -1.291 113.351 114.554 0.146 0.000 3.054 233 T HA 0.299 4.656 4.350 0.011 0.000 0.255 233 T C 0.291 175.007 174.700 0.027 0.000 1.035 233 T CA 0.284 62.425 62.100 0.068 0.000 0.941 233 T CB -0.502 68.396 68.868 0.049 0.000 1.026 233 T HN 0.870 nan 8.240 nan 0.000 0.533 234 K N 0.195 120.604 120.400 0.014 0.000 2.495 234 K HA 0.528 4.854 4.320 0.011 0.000 0.268 234 K C -1.115 175.447 176.600 -0.064 0.000 1.008 234 K CA -1.120 55.117 56.287 -0.082 0.000 0.882 234 K CB 1.516 33.891 32.500 -0.209 0.000 1.443 234 K HN 0.014 nan 8.250 nan 0.000 0.447 235 Q N 1.053 120.805 119.800 -0.080 0.000 2.314 235 Q HA 0.228 4.575 4.340 0.011 0.000 0.258 235 Q C -1.503 174.425 176.000 -0.121 0.000 0.954 235 Q CA -0.313 55.483 55.803 -0.013 0.000 0.890 235 Q CB 0.434 29.169 28.738 -0.004 0.000 1.210 235 Q HN 0.463 nan 8.270 nan 0.000 0.410 236 F N 1.206 121.162 119.950 0.010 0.000 2.425 236 F HA 0.372 4.907 4.527 0.014 0.000 0.331 236 F C 0.337 176.144 175.800 0.012 0.000 1.085 236 F CA -0.641 57.366 58.000 0.012 0.000 1.028 236 F CB 2.023 41.029 39.000 0.010 0.000 1.177 236 F HN 0.418 nan 8.300 nan 0.000 0.487 237 S N 1.724 117.532 115.700 0.181 0.000 2.578 237 S HA 0.359 4.835 4.470 0.011 0.000 0.283 237 S C -0.145 174.524 174.600 0.115 0.000 1.195 237 S CA -0.861 57.406 58.200 0.112 0.000 1.050 237 S CB 1.159 64.398 63.200 0.065 0.000 1.012 237 S HN 0.567 nan 8.310 nan 0.000 0.511 238 R N 0.786 121.333 120.500 0.078 0.000 2.494 238 R HA 0.180 4.527 4.340 0.011 0.000 0.291 238 R C 1.275 177.611 176.300 0.060 0.000 0.953 238 R CA 1.516 57.652 56.100 0.060 0.000 1.098 238 R CB -0.540 29.785 30.300 0.043 0.000 0.911 238 R HN 1.024 nan 8.270 nan 0.000 0.407 239 G N 2.926 111.759 108.800 0.054 0.000 2.213 239 G HA2 -0.237 3.730 3.960 0.011 0.000 0.236 239 G HA3 -0.237 3.730 3.960 0.011 0.000 0.236 239 G C -0.349 174.597 174.900 0.076 0.000 0.991 239 G CA 0.154 45.286 45.100 0.054 0.000 0.629 239 G HN 0.677 nan 8.290 nan 0.000 0.517 240 D N 0.129 120.595 120.400 0.109 0.000 2.414 240 D HA 0.409 5.055 4.640 0.011 0.000 0.242 240 D C 0.552 176.953 176.300 0.168 0.000 1.129 240 D CA -0.348 53.755 54.000 0.170 0.000 0.885 240 D CB 0.394 41.357 40.800 0.273 0.000 1.198 240 D HN 0.191 nan 8.370 nan 0.000 0.437 241 F N 2.212 122.186 119.950 0.040 0.000 2.578 241 F HA -0.002 4.532 4.527 0.012 0.000 0.376 241 F C 0.844 176.681 175.800 0.062 0.000 1.085 241 F CA 0.106 58.109 58.000 0.005 0.000 1.260 241 F CB 0.529 39.511 39.000 -0.030 0.000 1.095 241 F HN 0.086 nan 8.300 nan 0.000 0.573 242 V N 5.650 125.233 119.914 -0.552 0.000 2.721 242 V HA 0.245 4.371 4.120 0.011 0.000 0.236 242 V C -0.048 175.727 176.094 -0.532 0.000 1.116 242 V CA 0.650 62.686 62.300 -0.440 0.000 1.148 242 V CB 0.697 32.186 31.823 -0.556 0.000 0.886 242 V HN 0.627 nan 8.190 nan 0.000 0.490 243 V N -0.448 118.921 119.914 -0.909 0.000 3.225 243 V HA 0.392 4.519 4.120 0.011 0.000 0.293 243 V C -1.522 174.256 176.094 -0.527 0.000 1.405 243 V CA -0.729 61.256 62.300 -0.525 0.000 1.038 243 V CB 2.263 33.965 31.823 -0.201 0.000 1.123 243 V HN 0.541 nan 8.190 nan 0.000 0.447 244 E N 2.587 122.739 120.200 -0.079 0.000 2.331 244 E HA 0.261 4.618 4.350 0.011 0.000 0.272 244 E C -1.448 175.168 176.600 0.026 0.000 1.036 244 E CA -0.492 55.930 56.400 0.037 0.000 0.864 244 E CB 1.002 30.835 29.700 0.221 0.000 1.035 244 E HN 0.658 nan 8.360 nan 0.000 0.408 245 Y N 5.345 125.595 120.300 -0.083 0.000 2.613 245 Y HA 0.064 4.631 4.550 0.027 0.000 0.354 245 Y C -0.680 175.235 175.900 0.025 0.000 1.063 245 Y CA -0.052 58.024 58.100 -0.041 0.000 1.384 245 Y CB -0.057 38.323 38.460 -0.133 0.000 1.199 245 Y HN 0.468 nan 8.280 nan 0.000 0.517 246 H N 4.547 123.473 119.070 -0.241 0.000 2.459 246 H HA 0.657 5.220 4.556 0.012 0.000 0.332 246 H C -0.208 175.033 175.328 -0.144 0.000 1.094 246 H CA 0.280 56.266 56.048 -0.104 0.000 1.224 246 H CB 1.471 31.197 29.762 -0.061 0.000 1.449 246 H HN 0.886 nan 8.280 nan 0.000 0.484 247 G N 3.342 111.901 108.800 -0.403 0.000 2.450 247 G HA2 0.007 3.973 3.960 0.011 0.000 0.273 247 G HA3 0.007 3.973 3.960 0.011 0.000 0.273 247 G C -1.448 173.328 174.900 -0.206 0.000 1.221 247 G CA -0.684 44.303 45.100 -0.189 0.000 0.900 247 G HN 0.493 nan 8.290 nan 0.000 0.483 248 D N 1.119 121.481 120.400 -0.063 0.000 2.339 248 D HA 0.397 5.043 4.640 0.011 0.000 0.241 248 D C -0.108 176.185 176.300 -0.012 0.000 1.183 248 D CA -0.096 53.883 54.000 -0.034 0.000 0.859 248 D CB 1.775 42.584 40.800 0.016 0.000 1.067 248 D HN 0.288 nan 8.370 nan 0.000 0.484 249 L N 4.946 126.149 121.223 -0.035 0.000 2.315 249 L HA 0.330 4.676 4.340 0.011 0.000 0.283 249 L C -0.297 176.603 176.870 0.049 0.000 1.089 249 L CA 0.018 54.865 54.840 0.012 0.000 0.833 249 L CB -0.129 41.904 42.059 -0.044 0.000 1.170 249 L HN 0.333 nan 8.230 nan 0.000 0.442 250 I N 1.242 121.859 120.570 0.079 0.000 3.042 250 I HA 0.750 4.927 4.170 0.011 0.000 0.310 250 I C -0.684 175.481 176.117 0.080 0.000 1.117 250 I CA -0.970 60.371 61.300 0.069 0.000 1.003 250 I CB 2.101 40.115 38.000 0.024 0.000 1.228 250 I HN 0.599 nan 8.210 nan 0.000 0.443 251 E N 2.912 123.121 120.200 0.016 0.000 2.504 251 E HA 0.356 4.712 4.350 0.011 0.000 0.253 251 E C 0.614 177.143 176.600 -0.119 0.000 1.151 251 E CA -0.559 55.753 56.400 -0.148 0.000 0.972 251 E CB 1.323 30.924 29.700 -0.166 0.000 1.247 251 E HN 0.765 nan 8.360 nan 0.000 0.519 252 I N -0.345 120.129 120.570 -0.159 0.000 2.315 252 I HA -0.227 3.949 4.170 0.011 0.000 0.248 252 I C 1.257 177.357 176.117 -0.027 0.000 1.117 252 I CA 1.450 62.711 61.300 -0.064 0.000 1.404 252 I CB -0.075 37.874 38.000 -0.084 0.000 1.071 252 I HN 0.609 nan 8.210 nan 0.000 0.419 253 T N 0.051 114.577 114.554 -0.046 0.000 2.708 253 T HA -0.223 4.133 4.350 0.011 0.000 0.266 253 T C 1.554 176.240 174.700 -0.023 0.000 1.037 253 T CA 1.846 63.928 62.100 -0.031 0.000 1.146 253 T CB -0.349 68.498 68.868 -0.034 0.000 0.865 253 T HN 0.400 nan 8.240 nan 0.000 0.435 254 D N 0.990 121.376 120.400 -0.023 0.000 2.144 254 D HA 0.033 4.679 4.640 0.011 0.000 0.200 254 D C 2.245 178.533 176.300 -0.020 0.000 0.978 254 D CA 1.070 55.056 54.000 -0.023 0.000 0.833 254 D CB -0.347 40.444 40.800 -0.015 0.000 0.961 254 D HN 0.337 nan 8.370 nan 0.000 0.470 255 A N 0.626 123.449 122.820 0.005 0.000 1.902 255 A HA -0.185 4.142 4.320 0.011 0.000 0.217 255 A C 2.151 179.782 177.584 0.078 0.000 1.181 255 A CA 1.429 53.497 52.037 0.051 0.000 0.623 255 A CB -0.389 18.674 19.000 0.106 0.000 0.818 255 A HN 0.177 nan 8.150 nan 0.000 0.443 256 K N -0.460 119.974 120.400 0.056 0.000 2.057 256 K HA -0.140 4.186 4.320 0.011 0.000 0.206 256 K C 2.204 178.793 176.600 -0.019 0.000 1.050 256 K CA 1.471 57.775 56.287 0.029 0.000 0.935 256 K CB -0.157 32.347 32.500 0.007 0.000 0.715 256 K HN 0.523 nan 8.250 nan 0.000 0.439 257 K N 1.460 121.836 120.400 -0.040 0.000 2.009 257 K HA -0.179 4.147 4.320 0.011 0.000 0.210 257 K C 2.110 178.626 176.600 -0.140 0.000 1.049 257 K CA 1.485 57.730 56.287 -0.070 0.000 0.929 257 K CB 0.048 32.512 32.500 -0.061 0.000 0.714 257 K HN 0.030 nan 8.250 nan 0.000 0.440 258 R N 0.450 120.830 120.500 -0.200 0.000 2.075 258 R HA -0.099 4.248 4.340 0.011 0.000 0.232 258 R C 2.353 178.301 176.300 -0.585 0.000 1.126 258 R CA 1.555 57.361 56.100 -0.490 0.000 0.963 258 R CB -0.226 29.802 30.300 -0.453 0.000 0.858 258 R HN 0.378 nan 8.270 nan 0.000 0.435 259 E N 0.686 120.780 120.200 -0.178 0.000 2.070 259 E HA -0.232 4.124 4.350 0.011 0.000 0.197 259 E C 2.070 178.669 176.600 -0.001 0.000 1.004 259 E CA 1.473 57.885 56.400 0.021 0.000 0.805 259 E CB -0.153 29.608 29.700 0.102 0.000 0.744 259 E HN 0.363 nan 8.360 nan 0.000 0.451 260 A N 0.946 123.741 122.820 -0.041 0.000 1.933 260 A HA -0.157 4.170 4.320 0.011 0.000 0.218 260 A C 2.195 179.766 177.584 -0.020 0.000 1.175 260 A CA 1.083 53.109 52.037 -0.019 0.000 0.628 260 A CB -0.511 18.474 19.000 -0.026 0.000 0.814 260 A HN 0.129 nan 8.150 nan 0.000 0.444 261 L N -2.109 119.060 121.223 -0.090 0.000 2.072 261 L HA -0.126 4.220 4.340 0.011 0.000 0.205 261 L C 2.523 179.433 176.870 0.066 0.000 1.079 261 L CA 0.949 55.754 54.840 -0.059 0.000 0.752 261 L CB -0.631 41.342 42.059 -0.144 0.000 0.906 261 L HN 0.390 nan 8.230 nan 0.000 0.436 262 Y N 0.279 120.614 120.300 0.057 0.000 2.224 262 Y HA -0.179 4.374 4.550 0.006 0.000 0.289 262 Y C 2.669 178.607 175.900 0.063 0.000 1.146 262 Y CA 0.527 58.667 58.100 0.068 0.000 1.182 262 Y CB -1.265 37.247 38.460 0.086 0.000 0.983 262 Y HN 0.121 nan 8.280 nan 0.000 0.524 263 A N -0.080 122.864 122.820 0.206 0.000 2.076 263 A HA -0.231 4.095 4.320 0.011 0.000 0.220 263 A C 2.034 179.678 177.584 0.100 0.000 1.160 263 A CA 1.613 53.728 52.037 0.131 0.000 0.653 263 A CB -0.639 18.416 19.000 0.091 0.000 0.801 263 A HN 0.588 nan 8.150 nan 0.000 0.455 264 Q N -1.084 118.773 119.800 0.095 0.000 2.432 264 Q HA -0.009 4.338 4.340 0.011 0.000 0.205 264 Q C -0.341 175.706 176.000 0.079 0.000 0.945 264 Q CA 0.527 56.373 55.803 0.072 0.000 0.924 264 Q CB 0.226 28.997 28.738 0.056 0.000 1.016 264 Q HN 0.541 nan 8.270 nan 0.000 0.503 265 D N 0.263 120.727 120.400 0.105 0.000 2.462 265 D HA 0.116 4.763 4.640 0.011 0.000 0.245 265 D C -1.931 174.425 176.300 0.092 0.000 1.122 265 D CA -2.361 51.697 54.000 0.096 0.000 0.864 265 D CB 1.530 42.397 40.800 0.111 0.000 1.098 265 D HN -0.153 nan 8.370 nan 0.000 0.541 266 P HA -0.101 nan 4.420 nan 0.000 0.226 266 P C 1.052 178.394 177.300 0.069 0.000 1.153 266 P CA 0.557 63.699 63.100 0.071 0.000 0.777 266 P CB 0.225 31.959 31.700 0.056 0.000 0.794 267 S N -1.707 114.031 115.700 0.064 0.000 2.489 267 S HA -0.004 4.473 4.470 0.011 0.000 0.228 267 S C 0.974 175.612 174.600 0.064 0.000 0.995 267 S CA 0.264 58.499 58.200 0.059 0.000 0.934 267 S CB -1.493 61.737 63.200 0.051 0.000 0.771 267 S HN 0.050 nan 8.310 nan 0.000 0.522 268 T N 2.652 117.243 114.554 0.063 0.000 2.851 268 T HA 0.558 4.914 4.350 0.011 0.000 0.298 268 T C 0.774 175.504 174.700 0.050 0.000 0.977 268 T CA -0.038 62.084 62.100 0.037 0.000 1.126 268 T CB 1.130 69.998 68.868 -0.000 0.000 0.916 268 T HN 0.456 nan 8.240 nan 0.000 0.529 269 G N 0.632 109.498 108.800 0.110 0.000 2.535 269 G HA2 0.375 4.342 3.960 0.011 0.000 0.282 269 G HA3 0.375 4.342 3.960 0.011 0.000 0.282 269 G C -0.531 174.300 174.900 -0.114 0.000 1.350 269 G CA -0.587 44.531 45.100 0.030 0.000 1.039 269 G HN 0.814 nan 8.290 nan 0.000 0.509 270 C N -0.033 119.020 119.300 -0.412 0.000 2.258 270 C HA 0.486 4.952 4.460 0.011 0.000 0.321 270 C C -0.490 174.191 174.990 -0.516 0.000 1.168 270 C CA -0.537 58.296 59.018 -0.309 0.000 1.531 270 C CB -1.438 26.182 27.740 -0.200 0.000 2.095 270 C HN 0.678 nan 8.230 nan 0.000 0.449 271 Y N 0.487 120.788 120.300 0.002 0.000 2.717 271 Y HA 0.351 4.909 4.550 0.013 0.000 0.250 271 Y C 0.771 176.762 175.900 0.152 0.000 1.149 271 Y CA -0.327 57.825 58.100 0.086 0.000 1.211 271 Y CB -0.036 38.462 38.460 0.063 0.000 1.289 271 Y HN 0.511 nan 8.280 nan 0.000 0.552 272 M N 0.931 120.637 119.600 0.177 0.000 2.108 272 M HA 0.216 4.703 4.480 0.011 0.000 0.354 272 M C -1.460 174.858 176.300 0.031 0.000 1.229 272 M CA -0.361 55.011 55.300 0.120 0.000 1.081 272 M CB 0.753 33.438 32.600 0.140 0.000 1.606 272 M HN 0.068 nan 8.290 nan 0.000 0.467 273 Y N 3.932 124.151 120.300 -0.135 0.000 2.402 273 Y HA 0.410 4.958 4.550 -0.002 0.000 0.332 273 Y C -1.347 174.522 175.900 -0.050 0.000 0.960 273 Y CA -1.322 56.678 58.100 -0.166 0.000 1.228 273 Y CB 0.492 38.647 38.460 -0.509 0.000 1.120 273 Y HN 0.455 nan 8.280 nan 0.000 0.491 274 Y N 6.323 126.869 120.300 0.410 0.000 2.320 274 Y HA 0.516 5.085 4.550 0.031 0.000 0.324 274 Y C -0.280 175.878 175.900 0.431 0.000 1.190 274 Y CA -0.317 57.962 58.100 0.297 0.000 1.215 274 Y CB 0.949 39.491 38.460 0.136 0.000 1.221 274 Y HN 0.482 nan 8.280 nan 0.000 0.486 275 F N -1.215 118.907 119.950 0.287 0.000 2.713 275 F HA 0.615 5.139 4.527 -0.005 0.000 0.311 275 F C -1.756 174.189 175.800 0.242 0.000 1.141 275 F CA -1.476 56.652 58.000 0.213 0.000 0.939 275 F CB 1.232 40.293 39.000 0.102 0.000 1.325 275 F HN 0.116 nan 8.300 nan 0.000 0.453 276 Q N 1.578 121.573 119.800 0.325 0.000 2.256 276 Q HA 0.499 4.845 4.340 0.011 0.000 0.257 276 Q C -1.895 174.367 176.000 0.437 0.000 0.936 276 Q CA -0.519 55.429 55.803 0.242 0.000 0.903 276 Q CB 1.603 30.454 28.738 0.188 0.000 1.263 276 Q HN 0.699 nan 8.270 nan 0.000 0.440 277 Y N 2.282 122.729 120.300 0.245 0.000 2.399 277 Y HA 0.288 4.840 4.550 0.004 0.000 0.327 277 Y C -0.547 175.495 175.900 0.235 0.000 1.111 277 Y CA -1.002 57.253 58.100 0.260 0.000 1.047 277 Y CB 0.917 39.527 38.460 0.251 0.000 1.259 277 Y HN 0.611 nan 8.280 nan 0.000 0.434 278 L N 5.603 126.630 121.223 -0.326 0.000 3.739 278 L HA -0.375 3.971 4.340 0.011 0.000 0.442 278 L C 0.568 177.395 176.870 -0.072 0.000 1.241 278 L CA 1.183 55.852 54.840 -0.285 0.000 0.819 278 L CB -2.097 39.678 42.059 -0.473 0.000 1.679 278 L HN 0.872 nan 8.230 nan 0.000 0.889 279 S N -2.584 113.106 115.700 -0.017 0.000 3.382 279 S HA -0.188 4.288 4.470 0.011 0.000 0.293 279 S C 0.332 174.924 174.600 -0.014 0.000 1.262 279 S CA 1.863 60.059 58.200 -0.006 0.000 0.969 279 S CB -0.731 62.456 63.200 -0.021 0.000 1.136 279 S HN 0.705 nan 8.310 nan 0.000 0.635 280 K N 0.298 120.700 120.400 0.002 0.000 2.443 280 K HA 0.510 4.836 4.320 0.011 0.000 0.251 280 K C -0.513 175.982 176.600 -0.175 0.000 0.972 280 K CA -0.702 55.513 56.287 -0.120 0.000 0.833 280 K CB 1.603 33.971 32.500 -0.220 0.000 1.317 280 K HN 0.023 nan 8.250 nan 0.000 0.441 281 T N 1.985 116.366 114.554 -0.288 0.000 2.780 281 T HA 0.325 4.681 4.350 0.011 0.000 0.294 281 T C -0.859 173.505 174.700 -0.561 0.000 0.949 281 T CA -0.046 61.898 62.100 -0.259 0.000 1.074 281 T CB -0.007 68.798 68.868 -0.105 0.000 0.910 281 T HN 0.244 nan 8.240 nan 0.000 0.501 282 Y N 0.540 120.567 120.300 -0.456 0.000 2.621 282 Y HA 0.659 5.213 4.550 0.006 0.000 0.334 282 Y C 0.289 175.852 175.900 -0.562 0.000 1.074 282 Y CA -1.042 56.694 58.100 -0.606 0.000 1.149 282 Y CB 1.648 39.518 38.460 -0.983 0.000 1.302 282 Y HN 0.686 nan 8.280 nan 0.000 0.501 283 C N 1.355 120.566 119.300 -0.148 0.000 2.701 283 C HA 0.701 5.167 4.460 0.011 0.000 0.336 283 C C -1.335 173.698 174.990 0.072 0.000 1.123 283 C CA -0.656 58.262 59.018 -0.167 0.000 1.326 283 C CB 0.077 27.502 27.740 -0.525 0.000 1.833 283 C HN 0.588 nan 8.230 nan 0.000 0.473 284 V N 5.518 125.550 119.914 0.197 0.000 2.353 284 V HA 0.253 4.379 4.120 0.011 0.000 0.264 284 V C 0.087 176.309 176.094 0.213 0.000 1.049 284 V CA 0.253 62.675 62.300 0.203 0.000 0.896 284 V CB 0.971 32.959 31.823 0.275 0.000 1.025 284 V HN 0.859 nan 8.190 nan 0.000 0.475 285 D N 4.959 125.438 120.400 0.132 0.000 2.411 285 D HA 0.419 5.065 4.640 0.011 0.000 0.225 285 D C 0.560 176.950 176.300 0.149 0.000 1.156 285 D CA -0.318 53.778 54.000 0.160 0.000 0.874 285 D CB 1.513 42.401 40.800 0.146 0.000 1.034 285 D HN 0.578 nan 8.370 nan 0.000 0.502 286 A N 3.273 126.218 122.820 0.208 0.000 2.684 286 A HA 0.173 4.499 4.320 0.011 0.000 0.288 286 A C 1.636 179.160 177.584 -0.100 0.000 1.337 286 A CA -0.323 51.740 52.037 0.044 0.000 0.946 286 A CB -0.164 18.803 19.000 -0.056 0.000 1.093 286 A HN 0.536 nan 8.150 nan 0.000 0.543 287 T N -0.136 114.391 114.554 -0.044 0.000 2.746 287 T HA -0.089 4.268 4.350 0.011 0.000 0.267 287 T C 1.254 175.764 174.700 -0.317 0.000 1.039 287 T CA 0.883 62.854 62.100 -0.215 0.000 1.142 287 T CB -0.216 68.488 68.868 -0.273 0.000 0.866 287 T HN 0.630 nan 8.240 nan 0.000 0.444 288 R N 2.380 122.784 120.500 -0.159 0.000 2.538 288 R HA -0.020 4.327 4.340 0.011 0.000 0.282 288 R C -0.349 175.837 176.300 -0.190 0.000 1.009 288 R CA 0.049 56.072 56.100 -0.128 0.000 1.063 288 R CB 0.336 30.608 30.300 -0.046 0.000 0.945 288 R HN 0.184 nan 8.270 nan 0.000 0.414 289 E N 3.049 123.149 120.200 -0.166 0.000 2.299 289 E HA 0.026 4.382 4.350 0.011 0.000 0.272 289 E C -0.080 176.461 176.600 -0.099 0.000 1.043 289 E CA 0.351 56.657 56.400 -0.158 0.000 0.895 289 E CB 1.266 30.897 29.700 -0.114 0.000 1.011 289 E HN 0.723 nan 8.360 nan 0.000 0.432 290 T N -0.340 114.155 114.554 -0.099 0.000 2.742 290 T HA 0.321 4.678 4.350 0.011 0.000 0.282 290 T C 0.589 175.255 174.700 -0.056 0.000 1.025 290 T CA -0.844 61.220 62.100 -0.060 0.000 1.020 290 T CB 0.692 69.537 68.868 -0.039 0.000 1.317 290 T HN 0.310 nan 8.240 nan 0.000 0.538 291 N N -0.322 118.352 118.700 -0.044 0.000 2.398 291 N HA 0.091 4.838 4.740 0.011 0.000 0.188 291 N C 0.006 175.490 175.510 -0.044 0.000 1.122 291 N CA -0.434 52.592 53.050 -0.039 0.000 0.866 291 N CB 0.210 38.677 38.487 -0.033 0.000 0.970 291 N HN 0.124 nan 8.380 nan 0.000 0.462 292 R N 0.992 121.459 120.500 -0.055 0.000 2.490 292 R HA 0.149 4.495 4.340 0.011 0.000 0.280 292 R C 1.014 177.280 176.300 -0.056 0.000 1.077 292 R CA -0.074 55.988 56.100 -0.062 0.000 1.065 292 R CB 0.782 31.046 30.300 -0.061 0.000 1.003 292 R HN 0.197 nan 8.270 nan 0.000 0.470 293 L N 1.154 122.353 121.223 -0.041 0.000 2.463 293 L HA 0.112 4.458 4.340 0.011 0.000 0.219 293 L C 2.157 179.020 176.870 -0.012 0.000 1.088 293 L CA 0.785 55.615 54.840 -0.017 0.000 0.849 293 L CB -0.177 41.884 42.059 0.003 0.000 1.012 293 L HN 0.822 nan 8.230 nan 0.000 0.468 294 G N 1.607 110.372 108.800 -0.058 0.000 2.442 294 G HA2 -0.276 3.691 3.960 0.011 0.000 0.219 294 G HA3 -0.276 3.691 3.960 0.011 0.000 0.219 294 G C 1.641 176.544 174.900 0.004 0.000 1.141 294 G CA 0.806 45.885 45.100 -0.035 0.000 0.763 294 G HN 0.480 nan 8.290 nan 0.000 0.554 295 R N 0.160 120.530 120.500 -0.216 0.000 2.241 295 R HA 0.113 4.460 4.340 0.011 0.000 0.224 295 R C 1.753 178.216 176.300 0.271 0.000 1.101 295 R CA 0.985 57.052 56.100 -0.056 0.000 0.995 295 R CB -0.456 29.746 30.300 -0.164 0.000 0.870 295 R HN 0.399 nan 8.270 nan 0.000 0.463 296 L N 1.034 122.367 121.223 0.184 0.000 2.607 296 L HA 0.318 4.664 4.340 0.011 0.000 0.228 296 L C 0.605 177.594 176.870 0.198 0.000 1.123 296 L CA -0.329 54.627 54.840 0.193 0.000 0.890 296 L CB 0.157 42.280 42.059 0.107 0.000 1.103 296 L HN 0.087 nan 8.230 nan 0.000 0.468 297 I N 0.878 121.616 120.570 0.281 0.000 2.496 297 I HA 0.030 4.206 4.170 0.011 0.000 0.285 297 I C 0.319 176.630 176.117 0.324 0.000 1.080 297 I CA -0.078 61.404 61.300 0.303 0.000 1.404 297 I CB 0.494 38.739 38.000 0.410 0.000 1.403 297 I HN 0.176 nan 8.210 nan 0.000 0.539 298 N N 3.627 122.394 118.700 0.111 0.000 2.405 298 N HA 0.172 4.918 4.740 0.011 0.000 0.269 298 N C -0.553 174.749 175.510 -0.346 0.000 1.249 298 N CA -0.438 52.560 53.050 -0.085 0.000 0.974 298 N CB 0.502 38.884 38.487 -0.176 0.000 1.204 298 N HN 0.536 nan 8.380 nan 0.000 0.565 299 H N -1.138 117.436 119.070 -0.826 0.000 2.467 299 H HA 0.510 5.072 4.556 0.009 0.000 0.331 299 H C -0.893 174.201 175.328 -0.390 0.000 1.120 299 H CA -0.196 55.272 56.048 -0.967 0.000 1.270 299 H CB 0.774 29.777 29.762 -1.264 0.000 1.466 299 H HN 0.327 nan 8.280 nan 0.000 0.504 300 S N 2.956 118.052 115.700 -1.008 0.000 2.537 300 S HA 0.224 4.700 4.470 0.011 0.000 0.270 300 S C 0.132 174.306 174.600 -0.711 0.000 1.142 300 S CA -0.905 56.814 58.200 -0.801 0.000 0.870 300 S CB 1.316 64.330 63.200 -0.310 0.000 1.112 300 S HN 0.852 nan 8.310 nan 0.000 0.466 301 K N 0.963 121.114 120.400 -0.415 0.000 2.366 301 K HA 0.079 4.405 4.320 0.011 0.000 0.198 301 K C 0.227 176.783 176.600 -0.073 0.000 1.044 301 K CA 0.987 57.190 56.287 -0.140 0.000 0.973 301 K CB -0.259 32.235 32.500 -0.010 0.000 0.767 301 K HN 0.673 nan 8.250 nan 0.000 0.475 302 C N -0.367 118.882 119.300 -0.085 0.000 3.276 302 C HA 0.511 4.977 4.460 0.011 0.000 0.226 302 C C 0.890 175.850 174.990 -0.051 0.000 1.502 302 C CA -1.663 57.330 59.018 -0.042 0.000 1.488 302 C CB -0.541 27.188 27.740 -0.019 0.000 2.014 302 C HN 0.280 nan 8.230 nan 0.000 0.492 303 G N 2.089 110.854 108.800 -0.058 0.000 2.630 303 G HA2 0.450 4.417 3.960 0.011 0.000 0.223 303 G HA3 0.450 4.417 3.960 0.011 0.000 0.223 303 G C 0.511 175.405 174.900 -0.010 0.000 1.434 303 G CA 0.086 45.160 45.100 -0.045 0.000 1.057 303 G HN 0.574 nan 8.290 nan 0.000 0.570 304 N N -2.526 116.175 118.700 0.002 0.000 2.118 304 N HA 0.189 4.936 4.740 0.011 0.000 0.226 304 N C -0.434 175.070 175.510 -0.009 0.000 1.305 304 N CA -0.312 52.737 53.050 -0.002 0.000 0.890 304 N CB 0.175 38.654 38.487 -0.013 0.000 1.118 304 N HN 0.325 nan 8.380 nan 0.000 0.511 305 C N 0.203 119.518 119.300 0.025 0.000 2.707 305 C HA 0.714 5.180 4.460 0.011 0.000 0.313 305 C C -0.907 174.118 174.990 0.059 0.000 1.209 305 C CA -0.665 58.357 59.018 0.006 0.000 1.635 305 C CB 1.560 29.291 27.740 -0.015 0.000 2.206 305 C HN 0.433 nan 8.230 nan 0.000 0.485 306 Q N 0.970 120.772 119.800 0.003 0.000 2.337 306 Q HA 0.535 4.881 4.340 0.011 0.000 0.270 306 Q C -0.747 175.224 176.000 -0.049 0.000 1.043 306 Q CA 0.138 55.956 55.803 0.026 0.000 0.794 306 Q CB 1.453 30.208 28.738 0.028 0.000 1.281 306 Q HN 0.783 nan 8.270 nan 0.000 0.446 307 T N 4.619 119.148 114.554 -0.040 0.000 2.869 307 T HA 0.522 4.879 4.350 0.011 0.000 0.295 307 T C -0.571 174.075 174.700 -0.090 0.000 0.987 307 T CA -0.553 61.465 62.100 -0.137 0.000 1.109 307 T CB 0.453 69.223 68.868 -0.162 0.000 0.932 307 T HN 0.334 nan 8.240 nan 0.000 0.518 308 K N 2.230 122.554 120.400 -0.127 0.000 2.375 308 K HA 0.406 4.733 4.320 0.011 0.000 0.249 308 K C -0.978 175.546 176.600 -0.127 0.000 0.942 308 K CA -0.994 55.249 56.287 -0.074 0.000 0.806 308 K CB 2.390 34.880 32.500 -0.016 0.000 1.227 308 K HN 0.349 nan 8.250 nan 0.000 0.430 309 L N 2.921 124.083 121.223 -0.102 0.000 2.319 309 L HA 0.257 4.603 4.340 0.011 0.000 0.280 309 L C -0.955 175.909 176.870 -0.009 0.000 1.099 309 L CA 0.164 54.915 54.840 -0.148 0.000 0.828 309 L CB -0.040 41.961 42.059 -0.098 0.000 1.150 309 L HN 0.673 nan 8.230 nan 0.000 0.442 310 H N 3.667 122.669 119.070 -0.114 0.000 2.727 310 H HA 0.331 4.892 4.556 0.009 0.000 0.330 310 H C -1.044 174.274 175.328 -0.017 0.000 0.986 310 H CA -0.582 55.445 56.048 -0.035 0.000 1.251 310 H CB 0.978 30.734 29.762 -0.011 0.000 1.493 310 H HN 0.630 nan 8.280 nan 0.000 0.515 311 D N 5.218 125.434 120.400 -0.307 0.000 2.232 311 D HA 0.176 4.823 4.640 0.011 0.000 0.242 311 D C -0.436 175.748 176.300 -0.194 0.000 1.093 311 D CA -0.372 53.528 54.000 -0.167 0.000 0.845 311 D CB 0.713 41.498 40.800 -0.026 0.000 1.124 311 D HN 0.576 nan 8.370 nan 0.000 0.467 312 I N 3.330 123.894 120.570 -0.009 0.000 2.371 312 I HA 0.117 4.294 4.170 0.011 0.000 0.282 312 I C 0.006 176.145 176.117 0.037 0.000 1.031 312 I CA -0.619 60.687 61.300 0.009 0.000 1.180 312 I CB 0.982 39.017 38.000 0.059 0.000 1.336 312 I HN 0.291 nan 8.210 nan 0.000 0.467 313 D N 5.517 125.928 120.400 0.018 0.000 2.701 313 D HA -0.208 4.439 4.640 0.011 0.000 0.235 313 D C 1.154 177.485 176.300 0.052 0.000 1.155 313 D CA 1.542 55.561 54.000 0.032 0.000 0.649 313 D CB -0.684 40.132 40.800 0.027 0.000 1.050 313 D HN 1.155 nan 8.370 nan 0.000 0.425 314 G N -2.208 106.641 108.800 0.081 0.000 2.176 314 G HA2 -0.289 3.678 3.960 0.011 0.000 0.232 314 G HA3 -0.289 3.678 3.960 0.011 0.000 0.232 314 G C 0.301 175.264 174.900 0.106 0.000 0.986 314 G CA 0.128 45.311 45.100 0.137 0.000 0.643 314 G HN 0.547 nan 8.290 nan 0.000 0.522 315 V N 3.267 123.189 119.914 0.012 0.000 2.370 315 V HA 0.533 4.660 4.120 0.011 0.000 0.279 315 V C -1.613 174.318 176.094 -0.272 0.000 1.029 315 V CA -1.581 60.648 62.300 -0.119 0.000 0.870 315 V CB 1.721 33.514 31.823 -0.049 0.000 0.984 315 V HN 0.221 nan 8.190 nan 0.000 0.451 316 P HA 0.359 nan 4.420 nan 0.000 0.284 316 P C -0.937 176.003 177.300 -0.599 0.000 1.253 316 P CA -0.138 62.554 63.100 -0.681 0.000 0.800 316 P CB 0.885 31.998 31.700 -0.979 0.000 0.961 317 H N 1.586 120.469 119.070 -0.312 0.000 2.717 317 H HA 0.383 4.945 4.556 0.011 0.000 0.366 317 H C -0.339 174.779 175.328 -0.350 0.000 1.132 317 H CA -0.807 55.102 56.048 -0.231 0.000 1.180 317 H CB 1.960 31.693 29.762 -0.048 0.000 1.678 317 H HN 0.283 nan 8.280 nan 0.000 0.537 318 L N 4.692 125.739 121.223 -0.294 0.000 2.264 318 L HA 0.422 4.768 4.340 0.011 0.000 0.289 318 L C 0.338 177.094 176.870 -0.190 0.000 1.044 318 L CA -0.537 54.065 54.840 -0.397 0.000 0.807 318 L CB 0.712 42.386 42.059 -0.641 0.000 1.192 318 L HN 0.422 nan 8.230 nan 0.000 0.425 319 I N 0.754 121.212 120.570 -0.187 0.000 2.646 319 I HA 0.557 4.733 4.170 0.011 0.000 0.299 319 I C -1.237 174.712 176.117 -0.279 0.000 1.036 319 I CA -1.093 60.094 61.300 -0.188 0.000 1.074 319 I CB 2.155 40.113 38.000 -0.071 0.000 1.258 319 I HN 0.254 nan 8.210 nan 0.000 0.430 320 L N 5.943 126.929 121.223 -0.395 0.000 2.282 320 L HA 0.513 4.859 4.340 0.011 0.000 0.288 320 L C -0.299 176.346 176.870 -0.375 0.000 1.033 320 L CA -0.319 54.304 54.840 -0.362 0.000 0.807 320 L CB 1.352 43.193 42.059 -0.362 0.000 1.209 320 L HN 0.436 nan 8.230 nan 0.000 0.423 321 I N 2.620 123.059 120.570 -0.218 0.000 2.441 321 I HA 0.487 4.663 4.170 0.011 0.000 0.295 321 I C 0.476 176.532 176.117 -0.102 0.000 0.994 321 I CA -0.936 60.282 61.300 -0.137 0.000 1.144 321 I CB 1.730 39.696 38.000 -0.056 0.000 1.314 321 I HN 0.625 nan 8.210 nan 0.000 0.445 322 A N 3.991 126.766 122.820 -0.076 0.000 2.492 322 A HA 0.273 4.599 4.320 0.011 0.000 0.254 322 A C 1.096 178.676 177.584 -0.006 0.000 1.091 322 A CA 0.182 52.190 52.037 -0.048 0.000 0.768 322 A CB 0.026 19.029 19.000 0.004 0.000 1.028 322 A HN 0.864 nan 8.150 nan 0.000 0.498 323 S N 1.910 117.608 115.700 -0.003 0.000 2.548 323 S HA 0.216 4.693 4.470 0.011 0.000 0.215 323 S C 0.623 175.235 174.600 0.020 0.000 0.976 323 S CA 0.241 58.448 58.200 0.013 0.000 0.908 323 S CB -0.218 62.992 63.200 0.017 0.000 0.781 323 S HN 0.982 nan 8.310 nan 0.000 0.519 324 R N -0.744 119.769 120.500 0.022 0.000 2.747 324 R HA 0.503 4.849 4.340 0.011 0.000 0.272 324 R C -2.255 174.072 176.300 0.045 0.000 1.032 324 R CA -1.009 55.109 56.100 0.030 0.000 0.896 324 R CB -0.223 30.091 30.300 0.024 0.000 1.253 324 R HN -0.148 nan 8.270 nan 0.000 0.461 325 D N 0.927 121.357 120.400 0.051 0.000 2.488 325 D HA 0.197 4.844 4.640 0.011 0.000 0.238 325 D C -0.195 176.149 176.300 0.074 0.000 1.138 325 D CA 0.500 54.542 54.000 0.070 0.000 0.873 325 D CB 0.574 41.407 40.800 0.055 0.000 1.183 325 D HN 0.323 nan 8.370 nan 0.000 0.458 326 I N 1.633 122.274 120.570 0.118 0.000 2.389 326 I HA 0.377 4.554 4.170 0.011 0.000 0.288 326 I C 0.359 176.557 176.117 0.136 0.000 0.999 326 I CA -1.025 60.344 61.300 0.116 0.000 1.129 326 I CB 1.665 39.737 38.000 0.121 0.000 1.288 326 I HN 0.279 nan 8.210 nan 0.000 0.444 327 A N 4.910 127.783 122.820 0.087 0.000 2.371 327 A HA 0.680 5.006 4.320 0.011 0.000 0.257 327 A C 0.552 178.188 177.584 0.086 0.000 1.089 327 A CA -0.360 51.720 52.037 0.072 0.000 0.794 327 A CB 0.479 19.505 19.000 0.044 0.000 1.029 327 A HN 0.862 nan 8.150 nan 0.000 0.488 328 A N 0.956 123.817 122.820 0.069 0.000 2.565 328 A HA 0.461 4.787 4.320 0.011 0.000 0.237 328 A C 1.639 179.254 177.584 0.051 0.000 1.053 328 A CA 0.919 52.993 52.037 0.063 0.000 0.755 328 A CB -0.728 18.291 19.000 0.033 0.000 0.980 328 A HN 2.756 nan 8.150 nan 0.000 0.506 329 G N 1.089 109.921 108.800 0.054 0.000 2.217 329 G HA2 -0.245 3.721 3.960 0.011 0.000 0.246 329 G HA3 -0.245 3.721 3.960 0.011 0.000 0.246 329 G C 0.154 175.073 174.900 0.032 0.000 0.990 329 G CA 0.610 45.733 45.100 0.037 0.000 0.627 329 G HN 1.480 nan 8.290 nan 0.000 0.522 330 E N 0.774 120.998 120.200 0.039 0.000 2.283 330 E HA 0.621 4.978 4.350 0.011 0.000 0.271 330 E C 0.010 176.621 176.600 0.020 0.000 1.031 330 E CA -0.677 55.738 56.400 0.024 0.000 0.868 330 E CB 1.218 30.931 29.700 0.022 0.000 1.094 330 E HN 0.327 nan 8.360 nan 0.000 0.401 331 E N 2.922 123.124 120.200 0.003 0.000 2.360 331 E HA 0.096 4.452 4.350 0.011 0.000 0.269 331 E C -0.503 176.090 176.600 -0.011 0.000 1.022 331 E CA -0.455 55.943 56.400 -0.004 0.000 0.887 331 E CB 0.642 30.331 29.700 -0.018 0.000 0.990 331 E HN 0.457 nan 8.360 nan 0.000 0.426 332 L N 5.552 126.768 121.223 -0.011 0.000 2.416 332 L HA 0.263 4.609 4.340 0.011 0.000 0.272 332 L C -0.178 176.709 176.870 0.027 0.000 1.161 332 L CA 0.038 54.868 54.840 -0.016 0.000 0.845 332 L CB 0.146 42.181 42.059 -0.039 0.000 1.119 332 L HN 0.478 nan 8.230 nan 0.000 0.464 333 L N 4.196 125.444 121.223 0.041 0.000 2.472 333 L HA 0.519 4.866 4.340 0.011 0.000 0.260 333 L C -1.057 175.881 176.870 0.113 0.000 0.963 333 L CA -0.778 54.074 54.840 0.020 0.000 0.829 333 L CB 2.116 44.127 42.059 -0.081 0.000 1.348 333 L HN 0.504 nan 8.230 nan 0.000 0.408 334 Y N -1.159 119.144 120.300 0.006 0.000 2.644 334 Y HA 0.627 5.177 4.550 0.000 0.000 0.338 334 Y C -1.064 174.861 175.900 0.042 0.000 1.119 334 Y CA -1.352 56.773 58.100 0.041 0.000 1.060 334 Y CB 1.221 39.755 38.460 0.123 0.000 1.294 334 Y HN 0.450 nan 8.280 nan 0.000 0.472 335 D N 1.049 121.543 120.400 0.157 0.000 2.336 335 D HA 0.090 4.737 4.640 0.011 0.000 0.249 335 D C 0.214 176.741 176.300 0.378 0.000 1.213 335 D CA 0.029 54.106 54.000 0.129 0.000 0.870 335 D CB 0.299 41.191 40.800 0.154 0.000 1.076 335 D HN 0.589 nan 8.370 nan 0.000 0.483 336 Y N 2.783 123.213 120.300 0.217 0.000 2.333 336 Y HA 0.001 4.551 4.550 0.001 0.000 0.290 336 Y C 2.357 178.253 175.900 -0.006 0.000 1.144 336 Y CA 1.090 59.180 58.100 -0.016 0.000 1.228 336 Y CB -0.542 37.845 38.460 -0.123 0.000 0.985 336 Y HN 0.727 nan 8.280 nan 0.000 0.542 337 G N -0.435 108.501 108.800 0.226 0.000 2.179 337 G HA2 -0.289 3.678 3.960 0.011 0.000 0.260 337 G HA3 -0.289 3.678 3.960 0.011 0.000 0.260 337 G C 0.088 175.017 174.900 0.049 0.000 0.977 337 G CA 0.351 45.532 45.100 0.136 0.000 0.641 337 G HN 0.385 nan 8.290 nan 0.000 0.533 338 D N 0.343 120.738 120.400 -0.010 0.000 2.365 338 D HA 0.444 5.090 4.640 0.011 0.000 0.237 338 D C 1.448 177.681 176.300 -0.111 0.000 1.190 338 D CA -0.390 53.568 54.000 -0.071 0.000 0.867 338 D CB 0.213 40.947 40.800 -0.111 0.000 1.050 338 D HN 0.449 nan 8.370 nan 0.000 0.491 339 R N 1.488 121.942 120.500 -0.077 0.000 2.437 339 R HA 0.096 4.442 4.340 0.011 0.000 0.257 339 R C 0.736 176.981 176.300 -0.091 0.000 0.927 339 R CA -0.305 55.743 56.100 -0.086 0.000 1.078 339 R CB 0.363 30.636 30.300 -0.045 0.000 1.161 339 R HN 0.386 nan 8.270 nan 0.000 0.529 340 S N 0.693 116.339 115.700 -0.090 0.000 2.560 340 S HA -0.009 4.467 4.470 0.011 0.000 0.284 340 S C 1.122 175.669 174.600 -0.089 0.000 1.327 340 S CA -0.409 57.744 58.200 -0.079 0.000 1.055 340 S CB 1.604 64.759 63.200 -0.074 0.000 0.868 340 S HN 0.073 nan 8.310 nan 0.000 0.506 341 K N 2.967 123.323 120.400 -0.074 0.000 2.063 341 K HA -0.083 4.243 4.320 0.011 0.000 0.208 341 K C 2.217 178.771 176.600 -0.076 0.000 1.048 341 K CA 1.793 58.036 56.287 -0.075 0.000 0.928 341 K CB -1.080 31.385 32.500 -0.058 0.000 0.713 341 K HN 0.829 nan 8.250 nan 0.000 0.442 342 A N -0.239 122.542 122.820 -0.064 0.000 1.940 342 A HA -0.148 4.178 4.320 0.011 0.000 0.219 342 A C 2.236 179.789 177.584 -0.052 0.000 1.176 342 A CA 2.212 54.217 52.037 -0.053 0.000 0.631 342 A CB -0.702 18.272 19.000 -0.042 0.000 0.814 342 A HN 0.369 nan 8.150 nan 0.000 0.446 343 S N -0.257 115.406 115.700 -0.062 0.000 2.377 343 S HA -0.067 4.409 4.470 0.011 0.000 0.223 343 S C 1.903 176.439 174.600 -0.107 0.000 1.030 343 S CA 1.166 59.339 58.200 -0.045 0.000 0.970 343 S CB -0.531 62.605 63.200 -0.106 0.000 0.830 343 S HN 0.764 nan 8.310 nan 0.000 0.473 344 I N 0.493 120.960 120.570 -0.171 0.000 2.394 344 I HA -0.071 4.105 4.170 0.011 0.000 0.251 344 I C 1.921 177.921 176.117 -0.194 0.000 1.136 344 I CA 1.412 62.573 61.300 -0.231 0.000 1.425 344 I CB -0.519 37.350 38.000 -0.218 0.000 1.079 344 I HN 0.156 nan 8.210 nan 0.000 0.425 345 E N 1.879 121.993 120.200 -0.143 0.000 2.085 345 E HA -0.185 4.172 4.350 0.011 0.000 0.194 345 E C 2.324 178.826 176.600 -0.163 0.000 0.994 345 E CA 1.682 58.007 56.400 -0.125 0.000 0.801 345 E CB -0.186 29.458 29.700 -0.093 0.000 0.743 345 E HN 0.716 nan 8.360 nan 0.000 0.453 346 A N 0.197 122.888 122.820 -0.214 0.000 2.081 346 A HA -0.014 4.312 4.320 0.011 0.000 0.214 346 A C 0.516 177.705 177.584 -0.657 0.000 1.158 346 A CA 0.416 52.222 52.037 -0.385 0.000 0.724 346 A CB 0.199 18.962 19.000 -0.396 0.000 0.826 346 A HN 0.204 nan 8.150 nan 0.000 0.463 347 H N -0.992 117.902 119.070 -0.293 0.000 2.429 347 H HA 0.200 4.763 4.556 0.012 0.000 0.231 347 H C -2.336 172.488 175.328 -0.840 0.000 1.416 347 H CA -1.465 54.224 56.048 -0.599 0.000 1.443 347 H CB 0.675 29.936 29.762 -0.835 0.000 1.591 347 H HN 0.235 nan 8.280 nan 0.000 0.507 348 P HA -0.150 nan 4.420 nan 0.000 0.222 348 P C 1.860 179.044 177.300 -0.193 0.000 1.147 348 P CA 0.911 63.867 63.100 -0.241 0.000 0.790 348 P CB -0.165 31.501 31.700 -0.056 0.000 0.780 349 W N -0.648 120.679 121.300 0.046 0.000 2.468 349 W HA -0.027 4.642 4.660 0.016 0.000 0.262 349 W C 1.056 177.584 176.519 0.015 0.000 1.241 349 W CA 0.121 57.520 57.345 0.090 0.000 1.232 349 W CB -1.711 27.785 29.460 0.061 0.000 1.124 349 W HN -0.059 nan 8.180 nan 0.000 0.597 350 L N 1.346 122.186 121.223 -0.638 0.000 2.275 350 L HA -0.127 4.219 4.340 0.011 0.000 0.215 350 L C 2.532 179.252 176.870 -0.249 0.000 1.119 350 L CA 1.326 55.763 54.840 -0.672 0.000 0.790 350 L CB -0.463 41.078 42.059 -0.863 0.000 0.919 350 L HN -0.089 nan 8.230 nan 0.000 0.443 351 K N -1.339 118.872 120.400 -0.315 0.000 2.366 351 K HA 0.002 4.328 4.320 0.011 0.000 0.198 351 K C 0.349 176.702 176.600 -0.413 0.000 1.044 351 K CA 0.444 56.480 56.287 -0.419 0.000 0.973 351 K CB 0.104 32.232 32.500 -0.620 0.000 0.767 351 K HN 0.370 nan 8.250 nan 0.000 0.475 352 H N 0.000 119.136 119.070 0.110 0.000 2.539 352 H HA 0.000 4.565 4.556 0.016 0.000 0.296 352 H CA 0.000 56.093 56.048 0.075 0.000 1.023 352 H CB 0.000 29.801 29.762 0.065 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496