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 2fld_1_B DATA FIRST_RESID 206 DATA SEQUENCE TLQPTEAAYI AGFLDGDGSI YALLIPRPDY KDIKYQVSLA ISFIQRKDKF DATA SEQUENCE PYLQDIYDQL GKRGNLRKDR GDGIADYRII GSTHLSIILP DLVPYLRIKK DATA SEQUENCE KQANRILHII NLYPQAQKNP SKFLDLVKIV DDVQNLNKRA DELKSTNYDR DATA SEQUENCE LLEEFLKAGK IES 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 0.000 174.702 174.700 0.004 0.000 1.109 206 T CA 0.000 62.101 62.100 0.002 0.000 1.349 206 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 207 L N 2.781 124.015 121.223 0.019 0.000 2.265 207 L HA 0.645 4.985 4.340 -0.000 0.000 0.289 207 L C -0.107 176.785 176.870 0.037 0.000 1.033 207 L CA -0.188 54.669 54.840 0.028 0.000 0.814 207 L CB 1.217 43.306 42.059 0.048 0.000 1.203 207 L HN 0.229 nan 8.230 nan 0.000 0.423 208 Q N 5.785 125.599 119.800 0.023 0.000 2.354 208 Q HA 0.249 4.589 4.340 -0.000 0.000 0.244 208 Q C -1.767 174.251 176.000 0.029 0.000 0.969 208 Q CA -1.838 53.977 55.803 0.021 0.000 0.885 208 Q CB 0.531 29.268 28.738 -0.001 0.000 1.241 208 Q HN 0.448 nan 8.270 nan 0.000 0.461 209 P HA -0.201 nan 4.420 nan 0.000 0.214 209 P C 1.276 178.476 177.300 -0.168 0.000 1.169 209 P CA 2.406 65.521 63.100 0.025 0.000 0.908 209 P CB -0.016 31.724 31.700 0.068 0.000 0.791 210 T N -3.300 111.182 114.554 -0.119 0.000 2.962 210 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 210 T C 1.591 176.251 174.700 -0.066 0.000 1.088 210 T CA 1.063 63.084 62.100 -0.132 0.000 1.127 210 T CB -0.781 68.047 68.868 -0.067 0.000 0.883 210 T HN 0.232 nan 8.240 nan 0.000 0.493 211 E N 1.314 121.492 120.200 -0.035 0.000 2.076 211 E HA 0.133 4.483 4.350 -0.000 0.000 0.190 211 E C 2.649 179.290 176.600 0.069 0.000 0.979 211 E CA 0.835 57.243 56.400 0.013 0.000 0.807 211 E CB -0.273 29.425 29.700 -0.002 0.000 0.761 211 E HN 0.665 nan 8.360 nan 0.000 0.454 212 A N 1.588 124.429 122.820 0.035 0.000 1.930 212 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 212 A C 2.377 179.989 177.584 0.046 0.000 1.175 212 A CA 1.536 53.640 52.037 0.111 0.000 0.627 212 A CB -0.523 18.615 19.000 0.230 0.000 0.815 212 A HN 0.273 nan 8.150 nan 0.000 0.443 213 A N -1.335 121.296 122.820 -0.315 0.000 1.902 213 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 213 A C 2.143 179.695 177.584 -0.053 0.000 1.181 213 A CA 1.643 53.435 52.037 -0.407 0.000 0.623 213 A CB -0.863 17.721 19.000 -0.693 0.000 0.818 213 A HN 0.738 nan 8.150 nan 0.000 0.443 214 Y N 0.680 120.935 120.300 -0.074 0.000 2.128 214 Y HA -0.212 4.338 4.550 -0.000 0.000 0.284 214 Y C 1.988 177.962 175.900 0.122 0.000 1.154 214 Y CA 1.908 60.014 58.100 0.011 0.000 1.149 214 Y CB -0.282 38.165 38.460 -0.022 0.000 0.976 214 Y HN 0.273 nan 8.280 nan 0.000 0.505 215 I N 0.175 120.923 120.570 0.296 0.000 2.226 215 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 215 I C 2.665 178.970 176.117 0.312 0.000 1.100 215 I CA 1.223 62.742 61.300 0.365 0.000 1.374 215 I CB -0.795 37.411 38.000 0.343 0.000 1.057 215 I HN 0.365 nan 8.210 nan 0.000 0.413 216 A N 0.944 123.885 122.820 0.201 0.000 1.898 216 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 216 A C 2.443 180.072 177.584 0.076 0.000 1.181 216 A CA 1.843 53.974 52.037 0.155 0.000 0.620 216 A CB -1.328 17.791 19.000 0.199 0.000 0.819 216 A HN 0.454 nan 8.150 nan 0.000 0.442 217 G N -1.553 107.258 108.800 0.018 0.000 2.402 217 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 217 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 217 G C 1.426 176.305 174.900 -0.035 0.000 1.162 217 G CA 1.067 46.143 45.100 -0.040 0.000 0.777 217 G HN 0.436 nan 8.290 nan 0.000 0.539 218 F N 0.857 120.672 119.950 -0.224 0.000 2.186 218 F HA 0.075 4.602 4.527 -0.000 0.000 0.299 218 F C 2.206 178.039 175.800 0.055 0.000 1.090 218 F CA 0.757 58.687 58.000 -0.116 0.000 1.307 218 F CB -0.184 38.753 39.000 -0.105 0.000 1.019 218 F HN 0.111 nan 8.300 nan 0.000 0.489 219 L N 0.315 121.571 121.223 0.054 0.000 2.093 219 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 219 L C 1.847 178.577 176.870 -0.234 0.000 1.085 219 L CA 1.906 56.611 54.840 -0.224 0.000 0.755 219 L CB -1.117 40.823 42.059 -0.198 0.000 0.904 219 L HN -0.038 nan 8.230 nan 0.000 0.435 220 D N -0.497 119.825 120.400 -0.129 0.000 2.219 220 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 220 D C 1.888 178.108 176.300 -0.133 0.000 0.970 220 D CA 1.198 55.133 54.000 -0.108 0.000 0.851 220 D CB -0.105 40.660 40.800 -0.057 0.000 0.943 220 D HN 0.523 nan 8.370 nan 0.000 0.488 221 G N 0.231 108.925 108.800 -0.177 0.000 2.624 221 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 221 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 221 G C 0.957 175.710 174.900 -0.245 0.000 1.274 221 G CA 0.148 45.138 45.100 -0.184 0.000 0.856 221 G HN 0.052 nan 8.290 nan 0.000 0.555 222 D N 0.964 121.104 120.400 -0.434 0.000 2.325 222 D HA 0.244 4.884 4.640 -0.000 0.000 0.225 222 D C 1.067 177.164 176.300 -0.337 0.000 1.096 222 D CA 0.126 53.895 54.000 -0.385 0.000 0.844 222 D CB 0.554 41.056 40.800 -0.498 0.000 0.925 222 D HN 0.253 nan 8.370 nan 0.000 0.513 223 G N -0.660 107.923 108.800 -0.361 0.000 2.601 223 G HA2 0.515 4.475 3.960 -0.000 0.000 0.317 223 G HA3 0.515 4.475 3.960 -0.000 0.000 0.317 223 G C -0.887 173.868 174.900 -0.242 0.000 1.246 223 G CA -0.462 44.404 45.100 -0.390 0.000 1.012 223 G HN 0.022 nan 8.290 nan 0.000 0.494 224 S N -1.155 114.414 115.700 -0.219 0.000 2.562 224 S HA 0.556 5.026 4.470 -0.000 0.000 0.274 224 S C -1.298 173.292 174.600 -0.017 0.000 1.160 224 S CA -0.670 57.509 58.200 -0.036 0.000 0.933 224 S CB 0.866 64.125 63.200 0.098 0.000 1.100 224 S HN 0.473 nan 8.310 nan 0.000 0.468 225 I N 5.911 126.480 120.570 -0.002 0.000 2.389 225 I HA 0.541 4.711 4.170 -0.000 0.000 0.288 225 I C -0.959 175.177 176.117 0.032 0.000 0.999 225 I CA -0.745 60.496 61.300 -0.098 0.000 1.129 225 I CB 1.272 39.208 38.000 -0.106 0.000 1.288 225 I HN 0.784 nan 8.210 nan 0.000 0.444 226 Y N 4.483 124.750 120.300 -0.055 0.000 2.655 226 Y HA 0.924 5.474 4.550 -0.000 0.000 0.336 226 Y C -1.087 174.802 175.900 -0.018 0.000 1.154 226 Y CA -1.345 56.734 58.100 -0.034 0.000 1.055 226 Y CB 1.432 39.872 38.460 -0.032 0.000 1.295 226 Y HN 0.500 nan 8.280 nan 0.000 0.465 227 A N 1.539 124.472 122.820 0.187 0.000 2.515 227 A HA 0.890 5.210 4.320 -0.000 0.000 0.298 227 A C -1.817 175.862 177.584 0.159 0.000 1.059 227 A CA -0.636 51.468 52.037 0.112 0.000 0.698 227 A CB 1.594 20.620 19.000 0.043 0.000 1.289 227 A HN 1.384 nan 8.150 nan 0.000 0.404 228 L N -1.034 120.275 121.223 0.143 0.000 2.630 228 L HA 0.812 5.152 4.340 -0.000 0.000 0.258 228 L C -1.436 175.508 176.870 0.123 0.000 1.072 228 L CA -0.711 54.203 54.840 0.123 0.000 0.885 228 L CB 1.219 43.362 42.059 0.139 0.000 1.502 228 L HN 0.516 nan 8.230 nan 0.000 0.406 229 L N 1.849 123.144 121.223 0.120 0.000 2.296 229 L HA 0.606 4.946 4.340 -0.000 0.000 0.286 229 L C -0.885 176.100 176.870 0.193 0.000 1.023 229 L CA -0.438 54.508 54.840 0.176 0.000 0.812 229 L CB 1.680 43.820 42.059 0.136 0.000 1.223 229 L HN 0.522 nan 8.230 nan 0.000 0.421 230 I N 4.966 125.656 120.570 0.200 0.000 2.330 230 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 230 I C -2.248 173.893 176.117 0.040 0.000 1.001 230 I CA -2.084 59.280 61.300 0.108 0.000 1.193 230 I CB 1.755 39.789 38.000 0.057 0.000 1.345 230 I HN 0.257 nan 8.210 nan 0.000 0.461 231 P HA 0.148 nan 4.420 nan 0.000 0.271 231 P C -0.903 176.182 177.300 -0.359 0.000 1.216 231 P CA -0.304 62.616 63.100 -0.301 0.000 0.771 231 P CB 0.509 32.100 31.700 -0.183 0.000 0.864 232 R N 5.017 125.182 120.500 -0.559 0.000 2.412 232 R HA 0.257 4.597 4.340 -0.000 0.000 0.304 232 R C -2.168 173.905 176.300 -0.378 0.000 1.066 232 R CA -2.117 53.636 56.100 -0.578 0.000 0.923 232 R CB 0.778 30.255 30.300 -1.371 0.000 1.156 232 R HN 0.306 nan 8.270 nan 0.000 0.513 233 P HA -0.162 nan 4.420 nan 0.000 0.218 233 P C 0.492 177.764 177.300 -0.046 0.000 1.148 233 P CA 1.241 64.268 63.100 -0.121 0.000 0.822 233 P CB 0.319 31.970 31.700 -0.082 0.000 0.784 234 D N -3.039 117.361 120.400 0.000 0.000 2.328 234 D HA -0.080 4.560 4.640 -0.000 0.000 0.221 234 D C 0.366 176.801 176.300 0.225 0.000 1.072 234 D CA -0.286 53.769 54.000 0.091 0.000 0.850 234 D CB -1.047 39.810 40.800 0.095 0.000 0.922 234 D HN 0.227 nan 8.370 nan 0.000 0.516 235 Y N 0.608 120.879 120.300 -0.048 0.000 2.295 235 Y HA 0.124 4.674 4.550 -0.000 0.000 0.331 235 Y C 1.751 177.623 175.900 -0.047 0.000 1.311 235 Y CA -1.015 57.060 58.100 -0.043 0.000 1.430 235 Y CB 1.448 39.876 38.460 -0.053 0.000 1.339 235 Y HN -0.235 nan 8.280 nan 0.000 0.552 236 K N 0.390 120.826 120.400 0.060 0.000 2.849 236 K HA -0.096 4.224 4.320 -0.000 0.000 0.175 236 K C 1.210 177.807 176.600 -0.006 0.000 1.113 236 K CA 0.977 57.264 56.287 0.000 0.000 1.286 236 K CB -0.486 31.985 32.500 -0.050 0.000 1.776 236 K HN 0.737 nan 8.250 nan 0.000 0.472 237 D N 0.266 120.637 120.400 -0.048 0.000 2.108 237 D HA -0.106 4.534 4.640 -0.000 0.000 0.190 237 D C 0.336 176.594 176.300 -0.070 0.000 0.995 237 D CA 1.367 55.319 54.000 -0.081 0.000 0.834 237 D CB 0.019 40.744 40.800 -0.126 0.000 0.967 237 D HN 0.287 nan 8.370 nan 0.000 0.446 238 I N 0.664 121.191 120.570 -0.071 0.000 2.307 238 I HA 0.184 4.354 4.170 -0.000 0.000 0.289 238 I C 0.417 176.605 176.117 0.119 0.000 1.021 238 I CA -0.393 60.897 61.300 -0.017 0.000 1.224 238 I CB 1.583 39.395 38.000 -0.313 0.000 1.376 238 I HN -0.180 nan 8.210 nan 0.000 0.470 239 K N 5.653 126.113 120.400 0.100 0.000 2.968 239 K HA 0.203 4.523 4.320 -0.000 0.000 0.249 239 K C -1.290 174.980 176.600 -0.551 0.000 1.062 239 K CA 0.239 56.437 56.287 -0.148 0.000 1.215 239 K CB -0.143 32.203 32.500 -0.256 0.000 1.097 239 K HN 0.386 nan 8.250 nan 0.000 0.462 240 Y N -0.917 119.383 120.300 -0.001 0.000 2.562 240 Y HA 0.307 4.857 4.550 -0.000 0.000 0.345 240 Y C -0.341 175.690 175.900 0.218 0.000 1.045 240 Y CA -1.139 56.978 58.100 0.029 0.000 1.028 240 Y CB 1.795 40.339 38.460 0.139 0.000 1.297 240 Y HN -0.103 nan 8.280 nan 0.000 0.463 241 Q N 1.594 121.609 119.800 0.358 0.000 2.337 241 Q HA 0.559 4.899 4.340 -0.000 0.000 0.270 241 Q C -1.843 174.398 176.000 0.402 0.000 1.043 241 Q CA -0.829 55.245 55.803 0.452 0.000 0.794 241 Q CB 2.480 31.396 28.738 0.297 0.000 1.281 241 Q HN 0.647 nan 8.270 nan 0.000 0.446 242 V N 2.929 123.110 119.914 0.446 0.000 2.389 242 V HA 0.168 4.288 4.120 -0.000 0.000 0.264 242 V C 0.213 176.424 176.094 0.194 0.000 1.049 242 V CA -0.034 62.432 62.300 0.277 0.000 0.932 242 V CB 1.087 33.052 31.823 0.236 0.000 1.011 242 V HN 0.659 nan 8.190 nan 0.000 0.475 243 S N 6.374 122.160 115.700 0.144 0.000 2.457 243 S HA 0.731 5.201 4.470 -0.000 0.000 0.289 243 S C -0.590 174.037 174.600 0.045 0.000 1.163 243 S CA -0.539 57.718 58.200 0.095 0.000 1.078 243 S CB 0.294 63.565 63.200 0.118 0.000 0.987 243 S HN 0.543 nan 8.310 nan 0.000 0.482 244 L N 3.681 124.890 121.223 -0.022 0.000 2.346 244 L HA 0.958 5.298 4.340 -0.000 0.000 0.274 244 L C -0.076 176.680 176.870 -0.189 0.000 1.007 244 L CA -0.709 54.073 54.840 -0.097 0.000 0.818 244 L CB 1.852 43.860 42.059 -0.084 0.000 1.284 244 L HN 0.763 nan 8.230 nan 0.000 0.424 245 A N 2.809 125.398 122.820 -0.384 0.000 2.586 245 A HA 0.863 5.183 4.320 -0.000 0.000 0.291 245 A C -1.512 175.707 177.584 -0.609 0.000 1.062 245 A CA -0.516 51.225 52.037 -0.494 0.000 0.666 245 A CB 1.713 20.362 19.000 -0.585 0.000 1.281 245 A HN 0.733 nan 8.150 nan 0.000 0.421 246 I N -1.396 118.928 120.570 -0.409 0.000 2.686 246 I HA 0.899 5.069 4.170 -0.000 0.000 0.295 246 I C -0.391 175.557 176.117 -0.282 0.000 1.114 246 I CA -0.551 60.539 61.300 -0.350 0.000 1.038 246 I CB 2.428 40.272 38.000 -0.259 0.000 1.238 246 I HN 0.967 nan 8.210 nan 0.000 0.420 247 S N 3.339 118.876 115.700 -0.273 0.000 2.579 247 S HA 0.795 5.265 4.470 -0.000 0.000 0.272 247 S C -1.334 173.097 174.600 -0.282 0.000 1.141 247 S CA -0.672 57.459 58.200 -0.116 0.000 0.843 247 S CB 1.701 64.974 63.200 0.122 0.000 1.122 247 S HN 0.539 nan 8.310 nan 0.000 0.468 248 F N 0.385 120.366 119.950 0.052 0.000 2.520 248 F HA 0.754 5.281 4.527 -0.000 0.000 0.322 248 F C -0.500 175.384 175.800 0.140 0.000 1.103 248 F CA -0.894 57.161 58.000 0.092 0.000 0.926 248 F CB 1.621 40.783 39.000 0.270 0.000 1.154 248 F HN 0.479 nan 8.300 nan 0.000 0.453 249 I N 2.139 122.844 120.570 0.225 0.000 2.608 249 I HA 0.646 4.816 4.170 -0.000 0.000 0.295 249 I C -0.713 175.523 176.117 0.198 0.000 1.049 249 I CA -0.564 60.850 61.300 0.190 0.000 1.063 249 I CB 2.145 40.200 38.000 0.092 0.000 1.248 249 I HN 0.520 nan 8.210 nan 0.000 0.424 250 Q N 2.851 122.785 119.800 0.224 0.000 2.522 250 Q HA 0.435 4.775 4.340 -0.000 0.000 0.285 250 Q C -1.075 175.038 176.000 0.189 0.000 0.982 250 Q CA -0.830 55.110 55.803 0.228 0.000 0.805 250 Q CB 1.983 30.918 28.738 0.328 0.000 1.457 250 Q HN 0.517 nan 8.270 nan 0.000 0.394 251 R N 2.254 122.849 120.500 0.158 0.000 2.590 251 R HA 0.074 4.414 4.340 -0.000 0.000 0.274 251 R C 0.625 177.017 176.300 0.153 0.000 1.061 251 R CA -0.045 56.132 56.100 0.128 0.000 1.081 251 R CB 0.524 30.885 30.300 0.101 0.000 0.984 251 R HN 0.676 nan 8.270 nan 0.000 0.448 252 K N 2.811 123.284 120.400 0.123 0.000 2.031 252 K HA -0.300 4.019 4.320 -0.000 0.000 0.228 252 K C 1.368 178.059 176.600 0.151 0.000 1.050 252 K CA 2.895 59.251 56.287 0.115 0.000 0.980 252 K CB -0.612 31.922 32.500 0.057 0.000 0.738 252 K HN 0.827 nan 8.250 nan 0.000 0.451 253 D N 0.005 120.478 120.400 0.121 0.000 2.357 253 D HA -0.165 4.475 4.640 -0.000 0.000 0.216 253 D C 0.961 177.367 176.300 0.176 0.000 0.973 253 D CA 1.407 55.482 54.000 0.125 0.000 0.912 253 D CB -0.102 40.756 40.800 0.095 0.000 0.900 253 D HN 0.252 nan 8.370 nan 0.000 0.501 254 K N -1.197 119.337 120.400 0.224 0.000 2.399 254 K HA 0.099 4.419 4.320 -0.000 0.000 0.204 254 K C 0.697 177.480 176.600 0.306 0.000 1.023 254 K CA -0.461 56.010 56.287 0.306 0.000 1.127 254 K CB -0.041 32.630 32.500 0.285 0.000 0.856 254 K HN 0.071 nan 8.250 nan 0.000 0.514 255 F N 4.264 124.278 119.950 0.108 0.000 2.115 255 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 255 F C -1.071 174.729 175.800 -0.001 0.000 1.092 255 F CA 1.330 59.365 58.000 0.058 0.000 1.245 255 F CB -0.692 38.316 39.000 0.013 0.000 0.995 255 F HN 0.036 nan 8.300 nan 0.000 0.481 256 P HA -0.234 nan 4.420 nan 0.000 0.219 256 P C 1.284 178.301 177.300 -0.471 0.000 1.146 256 P CA 1.779 64.634 63.100 -0.408 0.000 0.808 256 P CB -0.511 31.002 31.700 -0.312 0.000 0.779 257 Y N -0.186 119.986 120.300 -0.214 0.000 2.314 257 Y HA -0.068 4.482 4.550 -0.000 0.000 0.293 257 Y C 2.686 178.430 175.900 -0.259 0.000 1.129 257 Y CA 0.722 58.692 58.100 -0.216 0.000 1.201 257 Y CB -0.872 37.489 38.460 -0.165 0.000 0.999 257 Y HN -0.183 nan 8.280 nan 0.000 0.541 258 L N -0.526 120.613 121.223 -0.140 0.000 2.072 258 L HA -0.234 4.106 4.340 -0.000 0.000 0.205 258 L C 2.317 178.928 176.870 -0.430 0.000 1.079 258 L CA 1.244 55.970 54.840 -0.190 0.000 0.752 258 L CB -0.652 41.335 42.059 -0.120 0.000 0.906 258 L HN 0.266 nan 8.230 nan 0.000 0.436 259 Q N 0.078 119.497 119.800 -0.636 0.000 2.112 259 Q HA -0.239 4.101 4.340 -0.000 0.000 0.206 259 Q C 1.786 177.609 176.000 -0.295 0.000 0.987 259 Q CA 1.712 57.177 55.803 -0.564 0.000 0.858 259 Q CB -0.203 28.185 28.738 -0.584 0.000 0.905 259 Q HN 0.525 nan 8.270 nan 0.000 0.420 260 D N 0.668 120.902 120.400 -0.277 0.000 2.097 260 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 260 D C 1.925 178.128 176.300 -0.160 0.000 0.989 260 D CA 1.054 54.934 54.000 -0.200 0.000 0.827 260 D CB -0.235 40.441 40.800 -0.207 0.000 0.966 260 D HN 0.294 nan 8.370 nan 0.000 0.456 261 I N 0.142 120.608 120.570 -0.172 0.000 2.286 261 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 261 I C 2.434 178.508 176.117 -0.071 0.000 1.115 261 I CA 0.834 62.059 61.300 -0.125 0.000 1.392 261 I CB -0.384 37.491 38.000 -0.208 0.000 1.065 261 I HN -0.023 nan 8.210 nan 0.000 0.418 262 Y N 2.395 122.447 120.300 -0.414 0.000 2.097 262 Y HA -0.338 4.212 4.550 -0.000 0.000 0.282 262 Y C 2.204 177.973 175.900 -0.219 0.000 1.152 262 Y CA 1.982 59.767 58.100 -0.526 0.000 1.136 262 Y CB -0.376 37.580 38.460 -0.841 0.000 0.975 262 Y HN 0.197 nan 8.280 nan 0.000 0.498 263 D N -0.105 120.216 120.400 -0.131 0.000 2.144 263 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 263 D C 2.029 178.236 176.300 -0.154 0.000 0.984 263 D CA 1.580 55.478 54.000 -0.171 0.000 0.834 263 D CB -0.392 40.356 40.800 -0.086 0.000 0.955 263 D HN 0.567 nan 8.370 nan 0.000 0.465 264 Q N -0.370 119.365 119.800 -0.108 0.000 2.297 264 Q HA 0.066 4.406 4.340 -0.000 0.000 0.204 264 Q C 1.245 177.217 176.000 -0.047 0.000 0.962 264 Q CA 0.450 56.212 55.803 -0.069 0.000 0.879 264 Q CB 0.214 28.922 28.738 -0.049 0.000 0.947 264 Q HN 0.274 nan 8.270 nan 0.000 0.462 265 L N -0.376 120.813 121.223 -0.056 0.000 2.912 265 L HA 0.304 4.644 4.340 -0.000 0.000 0.240 265 L C 0.605 177.407 176.870 -0.114 0.000 1.262 265 L CA -0.159 54.666 54.840 -0.024 0.000 1.058 265 L CB 0.019 42.128 42.059 0.083 0.000 1.383 265 L HN 0.253 nan 8.230 nan 0.000 0.512 266 G N 0.924 109.629 108.800 -0.158 0.000 2.249 266 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.273 266 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.273 266 G C 0.666 175.368 174.900 -0.329 0.000 1.036 266 G CA 0.510 45.499 45.100 -0.185 0.000 0.824 266 G HN 0.558 nan 8.290 nan 0.000 0.504 267 K N -2.028 117.990 120.400 -0.638 0.000 3.069 267 K HA -0.225 4.095 4.320 -0.000 0.000 0.267 267 K C 0.887 177.046 176.600 -0.735 0.000 1.082 267 K CA 1.444 56.962 56.287 -1.283 0.000 0.782 267 K CB -0.693 31.362 32.500 -0.742 0.000 1.230 267 K HN 0.751 nan 8.250 nan 0.000 0.488 268 R N 0.309 120.543 120.500 -0.444 0.000 2.459 268 R HA 0.493 4.833 4.340 -0.000 0.000 0.281 268 R C 0.918 177.171 176.300 -0.078 0.000 1.050 268 R CA 0.402 56.229 56.100 -0.456 0.000 1.055 268 R CB 1.342 31.227 30.300 -0.691 0.000 1.045 268 R HN 0.381 nan 8.270 nan 0.000 0.495 269 G N 1.593 110.359 108.800 -0.057 0.000 2.610 269 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.304 269 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.304 269 G C -1.375 173.793 174.900 0.447 0.000 1.309 269 G CA -0.965 44.306 45.100 0.284 0.000 0.906 269 G HN 0.584 nan 8.290 nan 0.000 0.521 270 N N -0.454 118.505 118.700 0.431 0.000 2.249 270 N HA 0.642 5.382 4.740 -0.000 0.000 0.296 270 N C -0.538 175.160 175.510 0.314 0.000 1.051 270 N CA -0.558 52.673 53.050 0.302 0.000 0.815 270 N CB 2.033 40.647 38.487 0.211 0.000 1.487 270 N HN 0.584 nan 8.380 nan 0.000 0.475 271 L N 1.395 122.684 121.223 0.110 0.000 2.334 271 L HA 0.583 4.923 4.340 -0.000 0.000 0.275 271 L C 0.244 177.209 176.870 0.160 0.000 1.036 271 L CA -0.663 54.261 54.840 0.140 0.000 0.807 271 L CB 1.374 43.401 42.059 -0.053 0.000 1.231 271 L HN 0.267 nan 8.230 nan 0.000 0.438 272 R N 1.108 121.736 120.500 0.213 0.000 2.502 272 R HA 0.219 4.559 4.340 -0.000 0.000 0.298 272 R C 0.216 176.437 176.300 -0.130 0.000 1.018 272 R CA -0.653 55.467 56.100 0.033 0.000 0.899 272 R CB 2.161 32.503 30.300 0.069 0.000 1.181 272 R HN 0.487 nan 8.270 nan 0.000 0.444 273 K N 0.710 120.790 120.400 -0.534 0.000 2.097 273 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 273 K C -0.091 176.313 176.600 -0.326 0.000 1.050 273 K CA 1.379 57.109 56.287 -0.928 0.000 0.938 273 K CB 0.326 32.322 32.500 -0.840 0.000 0.718 273 K HN 0.402 nan 8.250 nan 0.000 0.442 274 D N -1.075 119.220 120.400 -0.176 0.000 2.763 274 D HA 0.131 4.771 4.640 -0.000 0.000 0.235 274 D C -0.029 176.255 176.300 -0.027 0.000 1.334 274 D CA -0.288 53.670 54.000 -0.070 0.000 0.950 274 D CB 1.147 41.904 40.800 -0.073 0.000 1.433 274 D HN -0.037 nan 8.370 nan 0.000 0.580 275 R N 1.670 122.177 120.500 0.011 0.000 2.189 275 R HA 0.108 4.448 4.340 -0.000 0.000 0.223 275 R C 1.322 177.628 176.300 0.010 0.000 1.092 275 R CA 0.948 57.062 56.100 0.023 0.000 0.989 275 R CB 0.304 30.628 30.300 0.040 0.000 0.876 275 R HN 0.587 nan 8.270 nan 0.000 0.457 276 G N 1.226 110.027 108.800 0.003 0.000 2.318 276 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.172 276 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.172 276 G C -0.012 174.890 174.900 0.002 0.000 1.002 276 G CA 0.123 45.223 45.100 -0.001 0.000 0.697 276 G HN 0.434 nan 8.290 nan 0.000 0.483 277 D N -0.031 120.374 120.400 0.008 0.000 2.623 277 D HA 0.445 5.085 4.640 -0.000 0.000 0.252 277 D C 1.515 177.824 176.300 0.015 0.000 1.294 277 D CA 0.113 54.119 54.000 0.010 0.000 0.824 277 D CB -0.209 40.599 40.800 0.012 0.000 1.070 277 D HN 1.458 nan 8.370 nan 0.000 0.487 278 G N 0.368 109.176 108.800 0.014 0.000 2.159 278 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.256 278 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.256 278 G C -0.130 174.793 174.900 0.038 0.000 0.977 278 G CA 0.246 45.358 45.100 0.021 0.000 0.652 278 G HN 0.384 nan 8.290 nan 0.000 0.531 279 I N 0.901 121.497 120.570 0.044 0.000 2.474 279 I HA 0.748 4.918 4.170 -0.000 0.000 0.294 279 I C 0.615 176.785 176.117 0.088 0.000 1.005 279 I CA -1.006 60.337 61.300 0.071 0.000 1.113 279 I CB 1.346 39.385 38.000 0.065 0.000 1.289 279 I HN 0.301 nan 8.210 nan 0.000 0.436 280 A N 5.268 128.173 122.820 0.142 0.000 2.294 280 A HA 0.813 5.133 4.320 -0.000 0.000 0.330 280 A C -0.739 176.995 177.584 0.251 0.000 1.133 280 A CA -0.304 51.851 52.037 0.196 0.000 0.836 280 A CB 1.035 20.233 19.000 0.331 0.000 1.190 280 A HN 0.782 nan 8.150 nan 0.000 0.492 281 D N -1.607 118.967 120.400 0.289 0.000 2.599 281 D HA 0.418 5.058 4.640 -0.000 0.000 0.252 281 D C -1.705 174.842 176.300 0.412 0.000 1.232 281 D CA -0.391 53.800 54.000 0.320 0.000 0.819 281 D CB 0.929 41.869 40.800 0.233 0.000 1.401 281 D HN 0.410 nan 8.370 nan 0.000 0.429 282 Y N 0.824 121.288 120.300 0.275 0.000 2.349 282 Y HA 0.511 5.061 4.550 -0.000 0.000 0.324 282 Y C -1.176 174.912 175.900 0.312 0.000 1.005 282 Y CA -0.948 57.310 58.100 0.263 0.000 1.240 282 Y CB 1.108 39.705 38.460 0.229 0.000 1.117 282 Y HN 0.403 nan 8.280 nan 0.000 0.463 283 R N 6.941 127.600 120.500 0.266 0.000 2.387 283 R HA 0.639 4.979 4.340 -0.000 0.000 0.314 283 R C -1.102 175.205 176.300 0.012 0.000 0.958 283 R CA -0.837 55.315 56.100 0.085 0.000 0.846 283 R CB 1.949 32.345 30.300 0.160 0.000 1.147 283 R HN 0.641 nan 8.270 nan 0.000 0.447 284 I N 5.322 125.831 120.570 -0.102 0.000 2.359 284 I HA 0.365 4.534 4.170 -0.000 0.000 0.284 284 I C -0.217 175.896 176.117 -0.007 0.000 1.018 284 I CA -0.409 60.863 61.300 -0.047 0.000 1.173 284 I CB 0.995 38.925 38.000 -0.116 0.000 1.326 284 I HN 0.409 nan 8.210 nan 0.000 0.462 285 I N 5.021 125.641 120.570 0.083 0.000 2.530 285 I HA 0.770 4.940 4.170 -0.000 0.000 0.297 285 I C 0.483 176.641 176.117 0.067 0.000 1.011 285 I CA -0.557 60.773 61.300 0.049 0.000 1.107 285 I CB 1.976 40.015 38.000 0.066 0.000 1.285 285 I HN 0.748 nan 8.210 nan 0.000 0.436 286 G N 2.850 111.646 108.800 -0.007 0.000 2.675 286 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.686 286 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.686 286 G C 0.196 175.052 174.900 -0.074 0.000 1.215 286 G CA -0.070 44.998 45.100 -0.054 0.000 0.777 286 G HN 0.667 nan 8.290 nan 0.000 0.638 287 S N -0.291 115.329 115.700 -0.134 0.000 2.359 287 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 287 S C 2.704 177.249 174.600 -0.091 0.000 1.035 287 S CA 2.897 61.020 58.200 -0.128 0.000 1.018 287 S CB -0.516 62.563 63.200 -0.200 0.000 0.876 287 S HN 1.176 nan 8.310 nan 0.000 0.448 288 T N 1.567 116.041 114.554 -0.133 0.000 2.597 288 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 288 T C 1.682 176.342 174.700 -0.067 0.000 1.053 288 T CA 1.903 63.918 62.100 -0.141 0.000 1.165 288 T CB -0.751 67.961 68.868 -0.260 0.000 0.863 288 T HN 0.511 nan 8.240 nan 0.000 0.427 289 H N 0.794 119.857 119.070 -0.013 0.000 2.326 289 H HA 0.150 4.706 4.556 -0.000 0.000 0.301 289 H C 2.371 177.695 175.328 -0.007 0.000 1.081 289 H CA 0.871 56.918 56.048 -0.001 0.000 1.334 289 H CB -0.694 29.076 29.762 0.013 0.000 1.385 289 H HN 0.279 nan 8.280 nan 0.000 0.504 290 L N 0.863 122.149 121.223 0.105 0.000 2.201 290 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 290 L C 2.438 179.322 176.870 0.024 0.000 1.105 290 L CA 1.165 56.029 54.840 0.040 0.000 0.775 290 L CB -0.376 41.679 42.059 -0.008 0.000 0.913 290 L HN 0.275 nan 8.230 nan 0.000 0.440 291 S N -0.556 115.153 115.700 0.016 0.000 2.481 291 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 291 S C 1.740 176.354 174.600 0.024 0.000 0.996 291 S CA 0.627 58.833 58.200 0.010 0.000 0.942 291 S CB -0.276 62.922 63.200 -0.004 0.000 0.768 291 S HN 0.401 nan 8.310 nan 0.000 0.520 292 I N 0.373 120.968 120.570 0.042 0.000 2.556 292 I HA 0.128 4.298 4.170 -0.000 0.000 0.251 292 I C 2.192 178.340 176.117 0.050 0.000 1.105 292 I CA 0.575 61.903 61.300 0.048 0.000 1.436 292 I CB -0.111 37.928 38.000 0.064 0.000 1.139 292 I HN 0.228 nan 8.210 nan 0.000 0.438 293 I N 0.648 121.254 120.570 0.059 0.000 2.277 293 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 293 I C 2.424 178.576 176.117 0.058 0.000 1.094 293 I CA 1.207 62.546 61.300 0.064 0.000 1.393 293 I CB -0.218 37.824 38.000 0.070 0.000 1.078 293 I HN 0.133 nan 8.210 nan 0.000 0.417 294 L N 0.759 122.005 121.223 0.039 0.000 2.013 294 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 294 L C -0.292 176.593 176.870 0.024 0.000 1.073 294 L CA 1.882 56.737 54.840 0.025 0.000 0.753 294 L CB -2.055 40.007 42.059 0.005 0.000 0.890 294 L HN 0.185 nan 8.230 nan 0.000 0.432 295 P HA -0.161 nan 4.420 nan 0.000 0.218 295 P C 0.816 178.124 177.300 0.014 0.000 1.146 295 P CA 1.358 64.464 63.100 0.010 0.000 0.813 295 P CB 0.003 31.711 31.700 0.012 0.000 0.778 296 D N -1.460 118.966 120.400 0.044 0.000 2.194 296 D HA 0.003 4.643 4.640 -0.000 0.000 0.204 296 D C 1.837 178.207 176.300 0.118 0.000 0.964 296 D CA 0.926 54.972 54.000 0.077 0.000 0.846 296 D CB -0.255 40.602 40.800 0.094 0.000 0.962 296 D HN 0.209 nan 8.370 nan 0.000 0.490 297 L N -0.217 121.070 121.223 0.108 0.000 2.354 297 L HA 0.036 4.376 4.340 -0.000 0.000 0.212 297 L C 2.346 179.259 176.870 0.071 0.000 1.091 297 L CA 0.084 55.013 54.840 0.148 0.000 0.828 297 L CB -0.032 42.111 42.059 0.139 0.000 0.973 297 L HN -0.148 nan 8.230 nan 0.000 0.461 298 V N 1.161 121.078 119.914 0.005 0.000 2.324 298 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 298 V C -0.142 175.886 176.094 -0.110 0.000 1.060 298 V CA 2.180 64.458 62.300 -0.038 0.000 1.042 298 V CB -1.335 30.464 31.823 -0.040 0.000 0.650 298 V HN 0.328 nan 8.190 nan 0.000 0.450 299 P HA -0.148 nan 4.420 nan 0.000 0.218 299 P C 0.916 177.888 177.300 -0.546 0.000 1.148 299 P CA 1.651 64.468 63.100 -0.472 0.000 0.822 299 P CB -0.081 31.173 31.700 -0.744 0.000 0.784 300 Y N -2.615 117.699 120.300 0.022 0.000 2.442 300 Y HA 0.224 4.774 4.550 -0.000 0.000 0.250 300 Y C 1.147 177.055 175.900 0.013 0.000 1.113 300 Y CA -0.675 57.439 58.100 0.022 0.000 1.273 300 Y CB -0.188 38.294 38.460 0.037 0.000 1.138 300 Y HN -0.202 nan 8.280 nan 0.000 0.522 301 L N 1.145 122.431 121.223 0.105 0.000 2.456 301 L HA 0.124 4.464 4.340 -0.000 0.000 0.272 301 L C 0.903 177.790 176.870 0.030 0.000 1.189 301 L CA 0.490 55.364 54.840 0.057 0.000 0.846 301 L CB 0.967 43.039 42.059 0.021 0.000 1.111 301 L HN 0.275 nan 8.230 nan 0.000 0.475 302 R N 2.150 122.661 120.500 0.018 0.000 2.502 302 R HA 0.247 4.587 4.340 -0.000 0.000 0.174 302 R C 1.850 178.145 176.300 -0.008 0.000 1.201 302 R CA -0.072 56.032 56.100 0.007 0.000 1.151 302 R CB -0.130 30.177 30.300 0.013 0.000 1.202 302 R HN 0.490 nan 8.270 nan 0.000 0.509 303 I N 1.802 122.363 120.570 -0.014 0.000 2.208 303 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 303 I C 1.223 177.323 176.117 -0.028 0.000 1.097 303 I CA 1.610 62.895 61.300 -0.024 0.000 1.363 303 I CB -0.130 37.851 38.000 -0.032 0.000 1.051 303 I HN 0.139 nan 8.210 nan 0.000 0.413 304 K N 0.280 120.660 120.400 -0.033 0.000 2.440 304 K HA 0.084 4.403 4.320 -0.000 0.000 0.206 304 K C 1.530 178.111 176.600 -0.032 0.000 1.025 304 K CA -0.164 56.100 56.287 -0.038 0.000 1.135 304 K CB 0.431 32.897 32.500 -0.058 0.000 0.856 304 K HN 0.127 nan 8.250 nan 0.000 0.502 305 K N 2.259 122.645 120.400 -0.024 0.000 2.020 305 K HA -0.202 4.118 4.320 -0.000 0.000 0.212 305 K C 1.474 178.058 176.600 -0.025 0.000 1.050 305 K CA 1.647 57.920 56.287 -0.023 0.000 0.929 305 K CB 0.155 32.643 32.500 -0.021 0.000 0.714 305 K HN 0.039 nan 8.250 nan 0.000 0.443 306 K N 0.203 120.588 120.400 -0.025 0.000 2.063 306 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 306 K C 2.340 178.928 176.600 -0.021 0.000 1.048 306 K CA 1.875 58.146 56.287 -0.025 0.000 0.928 306 K CB -0.102 32.383 32.500 -0.025 0.000 0.713 306 K HN 0.170 nan 8.250 nan 0.000 0.442 307 Q N 0.341 120.129 119.800 -0.021 0.000 2.096 307 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 307 Q C 2.051 178.038 176.000 -0.023 0.000 0.982 307 Q CA 1.966 57.758 55.803 -0.018 0.000 0.850 307 Q CB -0.341 28.386 28.738 -0.019 0.000 0.901 307 Q HN 0.376 nan 8.270 nan 0.000 0.422 308 A N 0.898 123.701 122.820 -0.029 0.000 1.877 308 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 308 A C 1.849 179.424 177.584 -0.015 0.000 1.186 308 A CA 1.704 53.723 52.037 -0.029 0.000 0.620 308 A CB -0.590 18.393 19.000 -0.028 0.000 0.822 308 A HN 0.327 nan 8.150 nan 0.000 0.443 309 N N -0.579 118.114 118.700 -0.013 0.000 2.309 309 N HA -0.090 4.650 4.740 -0.000 0.000 0.182 309 N C 1.744 177.267 175.510 0.021 0.000 1.018 309 N CA 0.749 53.796 53.050 -0.005 0.000 0.876 309 N CB -0.293 38.180 38.487 -0.023 0.000 0.972 309 N HN 0.340 nan 8.380 nan 0.000 0.434 310 R N 0.693 121.204 120.500 0.018 0.000 2.090 310 R HA 0.076 4.416 4.340 -0.000 0.000 0.228 310 R C 2.020 178.357 176.300 0.061 0.000 1.110 310 R CA 0.302 56.434 56.100 0.053 0.000 0.973 310 R CB -0.529 29.788 30.300 0.028 0.000 0.869 310 R HN 0.223 nan 8.270 nan 0.000 0.440 311 I N 0.920 121.501 120.570 0.019 0.000 2.179 311 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 311 I C 2.284 178.410 176.117 0.015 0.000 1.088 311 I CA 0.928 62.227 61.300 -0.001 0.000 1.357 311 I CB -0.990 36.988 38.000 -0.037 0.000 1.051 311 I HN 0.050 nan 8.210 nan 0.000 0.409 312 L N 0.325 121.563 121.223 0.025 0.000 2.081 312 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 312 L C 2.665 179.582 176.870 0.079 0.000 1.080 312 L CA 1.805 56.667 54.840 0.037 0.000 0.754 312 L CB -1.438 40.641 42.059 0.033 0.000 0.893 312 L HN 0.396 nan 8.230 nan 0.000 0.433 313 H N -0.940 118.123 119.070 -0.011 0.000 2.357 313 H HA -0.103 4.453 4.556 -0.000 0.000 0.301 313 H C 2.368 177.699 175.328 0.005 0.000 1.082 313 H CA 1.587 57.631 56.048 -0.006 0.000 1.342 313 H CB 0.305 30.059 29.762 -0.014 0.000 1.389 313 H HN 0.284 nan 8.280 nan 0.000 0.511 314 I N 0.765 121.300 120.570 -0.057 0.000 2.264 314 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 314 I C 2.394 178.497 176.117 -0.023 0.000 1.111 314 I CA 0.997 62.244 61.300 -0.087 0.000 1.382 314 I CB -0.172 37.816 38.000 -0.020 0.000 1.060 314 I HN 0.297 nan 8.210 nan 0.000 0.418 315 I N 0.649 121.213 120.570 -0.010 0.000 2.315 315 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 315 I C 2.183 178.312 176.117 0.021 0.000 1.117 315 I CA 1.112 62.413 61.300 0.000 0.000 1.404 315 I CB -0.509 37.478 38.000 -0.021 0.000 1.071 315 I HN 0.316 nan 8.210 nan 0.000 0.419 316 N N 0.815 119.510 118.700 -0.008 0.000 2.188 316 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 316 N C 1.912 177.409 175.510 -0.022 0.000 1.018 316 N CA 1.305 54.352 53.050 -0.004 0.000 0.858 316 N CB -0.088 38.407 38.487 0.014 0.000 0.989 316 N HN 0.358 nan 8.380 nan 0.000 0.426 317 L N -0.737 120.433 121.223 -0.089 0.000 2.307 317 L HA -0.030 4.310 4.340 -0.000 0.000 0.211 317 L C 2.180 179.044 176.870 -0.009 0.000 1.099 317 L CA 0.200 54.986 54.840 -0.090 0.000 0.816 317 L CB -0.443 41.486 42.059 -0.216 0.000 0.952 317 L HN 0.046 nan 8.230 nan 0.000 0.455 318 Y N 2.063 122.317 120.300 -0.076 0.000 2.030 318 Y HA -0.281 4.269 4.550 -0.000 0.000 0.272 318 Y C -0.353 175.558 175.900 0.018 0.000 1.185 318 Y CA 2.387 60.472 58.100 -0.026 0.000 1.120 318 Y CB -1.573 36.877 38.460 -0.017 0.000 0.955 318 Y HN 0.093 nan 8.280 nan 0.000 0.495 319 P HA -0.246 nan 4.420 nan 0.000 0.217 319 P C 1.291 178.606 177.300 0.024 0.000 1.158 319 P CA 2.507 65.696 63.100 0.149 0.000 0.887 319 P CB -0.101 31.668 31.700 0.114 0.000 0.792 320 Q N -1.987 117.815 119.800 0.004 0.000 2.432 320 Q HA 0.154 4.494 4.340 -0.000 0.000 0.205 320 Q C 1.904 177.890 176.000 -0.023 0.000 0.945 320 Q CA 0.924 56.721 55.803 -0.009 0.000 0.924 320 Q CB -0.369 28.368 28.738 -0.001 0.000 1.016 320 Q HN 0.222 nan 8.270 nan 0.000 0.503 321 A N 0.157 122.940 122.820 -0.061 0.000 2.132 321 A HA -0.060 4.260 4.320 -0.000 0.000 0.213 321 A C 1.909 179.530 177.584 0.061 0.000 1.154 321 A CA 0.195 52.224 52.037 -0.012 0.000 0.753 321 A CB -0.006 18.943 19.000 -0.085 0.000 0.826 321 A HN 0.255 nan 8.150 nan 0.000 0.469 322 Q N 0.015 119.750 119.800 -0.108 0.000 1.906 322 Q HA -0.230 4.110 4.340 -0.000 0.000 0.221 322 Q C 1.436 177.414 176.000 -0.036 0.000 1.021 322 Q CA 2.065 57.810 55.803 -0.095 0.000 0.880 322 Q CB -0.213 28.453 28.738 -0.118 0.000 0.966 322 Q HN 0.528 nan 8.270 nan 0.000 0.418 323 K N 0.900 121.270 120.400 -0.051 0.000 2.684 323 K HA 0.043 4.363 4.320 -0.000 0.000 0.215 323 K C -0.539 176.020 176.600 -0.069 0.000 1.073 323 K CA -0.116 56.126 56.287 -0.075 0.000 1.197 323 K CB 0.170 32.629 32.500 -0.069 0.000 0.955 323 K HN 0.078 nan 8.250 nan 0.000 0.473 324 N N 1.077 119.760 118.700 -0.028 0.000 2.573 324 N HA 0.174 4.913 4.740 -0.000 0.000 0.262 324 N C -2.448 173.075 175.510 0.023 0.000 1.029 324 N CA -1.961 51.080 53.050 -0.015 0.000 0.882 324 N CB 1.882 40.378 38.487 0.015 0.000 1.204 324 N HN -0.112 nan 8.380 nan 0.000 0.519 325 P HA -0.160 nan 4.420 nan 0.000 0.214 325 P C 1.479 178.883 177.300 0.173 0.000 1.163 325 P CA 1.245 64.233 63.100 -0.187 0.000 0.889 325 P CB 0.384 31.730 31.700 -0.591 0.000 0.790 326 S N -1.112 114.648 115.700 0.100 0.000 2.370 326 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 326 S C 1.787 176.492 174.600 0.176 0.000 1.033 326 S CA 1.536 59.828 58.200 0.153 0.000 1.011 326 S CB -0.630 62.621 63.200 0.085 0.000 0.852 326 S HN 0.078 nan 8.310 nan 0.000 0.457 327 K N -0.608 119.875 120.400 0.139 0.000 2.103 327 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 327 K C 1.783 178.466 176.600 0.139 0.000 1.052 327 K CA 1.109 57.459 56.287 0.106 0.000 0.945 327 K CB -0.319 32.216 32.500 0.059 0.000 0.722 327 K HN 0.434 nan 8.250 nan 0.000 0.443 328 F N 1.803 121.801 119.950 0.080 0.000 2.216 328 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 328 F C 1.670 177.560 175.800 0.151 0.000 1.085 328 F CA 1.142 59.206 58.000 0.107 0.000 1.326 328 F CB 0.044 39.156 39.000 0.186 0.000 1.027 328 F HN -0.083 nan 8.300 nan 0.000 0.497 329 L N -0.506 120.942 121.223 0.374 0.000 2.072 329 L HA -0.197 4.143 4.340 -0.000 0.000 0.205 329 L C 2.147 179.145 176.870 0.214 0.000 1.079 329 L CA 1.219 56.253 54.840 0.323 0.000 0.752 329 L CB -0.754 41.550 42.059 0.408 0.000 0.906 329 L HN -0.013 nan 8.230 nan 0.000 0.436 330 D N 0.062 120.539 120.400 0.128 0.000 2.123 330 D HA -0.207 4.433 4.640 -0.000 0.000 0.196 330 D C 2.040 178.315 176.300 -0.042 0.000 0.992 330 D CA 1.160 55.172 54.000 0.020 0.000 0.833 330 D CB -0.145 40.666 40.800 0.018 0.000 0.954 330 D HN 0.104 nan 8.370 nan 0.000 0.455 331 L N 0.535 121.701 121.223 -0.095 0.000 2.046 331 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 331 L C 2.160 178.924 176.870 -0.176 0.000 1.077 331 L CA 1.273 56.003 54.840 -0.183 0.000 0.747 331 L CB -0.452 41.414 42.059 -0.321 0.000 0.896 331 L HN -0.116 nan 8.230 nan 0.000 0.432 332 V N -0.327 119.482 119.914 -0.176 0.000 2.626 332 V HA -0.202 3.918 4.120 -0.000 0.000 0.252 332 V C 2.623 178.714 176.094 -0.004 0.000 1.067 332 V CA 1.201 63.443 62.300 -0.097 0.000 1.081 332 V CB -0.780 31.015 31.823 -0.047 0.000 0.686 332 V HN 0.402 nan 8.190 nan 0.000 0.468 333 K N 0.104 120.497 120.400 -0.011 0.000 2.097 333 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 333 K C 1.987 178.552 176.600 -0.057 0.000 1.049 333 K CA 1.463 57.693 56.287 -0.094 0.000 0.933 333 K CB -0.346 32.011 32.500 -0.239 0.000 0.717 333 K HN 0.439 nan 8.250 nan 0.000 0.442 334 I N 0.692 121.239 120.570 -0.038 0.000 2.439 334 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 334 I C 2.198 178.313 176.117 -0.004 0.000 1.139 334 I CA 0.570 61.867 61.300 -0.004 0.000 1.438 334 I CB -0.205 37.815 38.000 0.033 0.000 1.085 334 I HN -0.171 nan 8.210 nan 0.000 0.427 335 V N 0.688 120.592 119.914 -0.017 0.000 2.407 335 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 335 V C 2.051 178.151 176.094 0.009 0.000 1.055 335 V CA 1.874 64.173 62.300 -0.002 0.000 1.049 335 V CB -0.616 31.200 31.823 -0.011 0.000 0.662 335 V HN 0.403 nan 8.190 nan 0.000 0.455 336 D N -0.164 120.238 120.400 0.004 0.000 2.117 336 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 336 D C 1.952 178.252 176.300 0.001 0.000 0.982 336 D CA 1.184 55.188 54.000 0.007 0.000 0.828 336 D CB -0.262 40.546 40.800 0.014 0.000 0.967 336 D HN 0.407 nan 8.370 nan 0.000 0.464 337 D N 0.256 120.652 120.400 -0.007 0.000 2.104 337 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 337 D C 2.312 178.612 176.300 -0.001 0.000 0.994 337 D CA 0.551 54.546 54.000 -0.010 0.000 0.830 337 D CB -0.201 40.590 40.800 -0.014 0.000 0.959 337 D HN 0.072 nan 8.370 nan 0.000 0.452 338 V N 0.966 120.885 119.914 0.008 0.000 2.343 338 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 338 V C 2.516 178.623 176.094 0.022 0.000 1.051 338 V CA 1.583 63.892 62.300 0.016 0.000 1.036 338 V CB -0.539 31.299 31.823 0.024 0.000 0.654 338 V HN 0.196 nan 8.190 nan 0.000 0.451 339 Q N -0.186 119.629 119.800 0.025 0.000 2.124 339 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 339 Q C 2.185 178.188 176.000 0.006 0.000 0.977 339 Q CA 1.436 57.252 55.803 0.022 0.000 0.850 339 Q CB -0.193 28.557 28.738 0.020 0.000 0.901 339 Q HN 0.634 nan 8.270 nan 0.000 0.429 340 N N 0.440 119.141 118.700 0.001 0.000 2.270 340 N HA -0.069 4.671 4.740 -0.000 0.000 0.181 340 N C 1.678 177.183 175.510 -0.008 0.000 1.016 340 N CA 0.773 53.819 53.050 -0.005 0.000 0.870 340 N CB -0.051 38.431 38.487 -0.008 0.000 0.979 340 N HN 0.243 nan 8.380 nan 0.000 0.431 341 L N 0.636 121.856 121.223 -0.006 0.000 2.265 341 L HA -0.063 4.277 4.340 -0.000 0.000 0.215 341 L C 0.671 177.535 176.870 -0.009 0.000 1.117 341 L CA 0.733 55.567 54.840 -0.009 0.000 0.782 341 L CB -0.222 41.832 42.059 -0.008 0.000 0.914 341 L HN 0.077 nan 8.230 nan 0.000 0.441 342 N N 0.253 118.950 118.700 -0.005 0.000 2.276 342 N HA 0.105 4.845 4.740 -0.000 0.000 0.212 342 N C -0.174 175.326 175.510 -0.018 0.000 1.127 342 N CA 0.311 53.356 53.050 -0.010 0.000 0.834 342 N CB 0.408 38.895 38.487 -0.001 0.000 1.014 342 N HN 0.384 nan 8.380 nan 0.000 0.491 343 K N 0.058 120.448 120.400 -0.016 0.000 2.346 343 K HA 0.464 4.784 4.320 -0.000 0.000 0.238 343 K C 0.091 176.681 176.600 -0.017 0.000 1.039 343 K CA -0.738 55.538 56.287 -0.018 0.000 0.861 343 K CB 2.155 34.646 32.500 -0.015 0.000 1.278 343 K HN -0.147 nan 8.250 nan 0.000 0.460 344 R N 0.085 120.575 120.500 -0.017 0.000 2.500 344 R HA 0.231 4.571 4.340 -0.000 0.000 0.275 344 R C 0.863 177.155 176.300 -0.013 0.000 1.051 344 R CA -0.142 55.949 56.100 -0.015 0.000 1.088 344 R CB 0.951 31.242 30.300 -0.015 0.000 1.063 344 R HN 0.816 nan 8.270 nan 0.000 0.511 345 A N 1.782 124.595 122.820 -0.013 0.000 2.076 345 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 345 A C 1.327 178.904 177.584 -0.010 0.000 1.160 345 A CA 2.054 54.084 52.037 -0.011 0.000 0.653 345 A CB -0.586 18.407 19.000 -0.011 0.000 0.801 345 A HN 0.906 nan 8.150 nan 0.000 0.455 346 D N -0.920 119.474 120.400 -0.010 0.000 2.349 346 D HA 0.056 4.696 4.640 -0.000 0.000 0.215 346 D C 0.557 176.852 176.300 -0.009 0.000 1.016 346 D CA 0.094 54.088 54.000 -0.009 0.000 0.870 346 D CB -0.070 40.724 40.800 -0.009 0.000 0.917 346 D HN 0.538 nan 8.370 nan 0.000 0.524 347 E N -0.008 120.186 120.200 -0.010 0.000 2.349 347 E HA 0.230 4.580 4.350 -0.000 0.000 0.262 347 E C -0.622 175.973 176.600 -0.009 0.000 1.088 347 E CA -1.078 55.316 56.400 -0.010 0.000 0.899 347 E CB 1.351 31.043 29.700 -0.013 0.000 1.044 347 E HN 0.106 nan 8.360 nan 0.000 0.420 348 L N 3.562 124.780 121.223 -0.009 0.000 2.433 348 L HA 0.029 4.369 4.340 -0.000 0.000 0.275 348 L C -0.255 176.612 176.870 -0.006 0.000 1.128 348 L CA -0.124 54.712 54.840 -0.007 0.000 0.875 348 L CB -0.029 42.027 42.059 -0.006 0.000 1.171 348 L HN 0.256 nan 8.230 nan 0.000 0.463 349 K N 3.413 123.810 120.400 -0.004 0.000 2.440 349 K HA 0.072 4.392 4.320 -0.000 0.000 0.270 349 K C 0.371 176.971 176.600 -0.000 0.000 0.980 349 K CA -0.043 56.243 56.287 -0.003 0.000 0.953 349 K CB -0.242 32.257 32.500 -0.001 0.000 0.925 349 K HN 0.664 nan 8.250 nan 0.000 0.497 350 S N 0.893 116.594 115.700 0.001 0.000 2.579 350 S HA 0.075 4.545 4.470 -0.000 0.000 0.275 350 S C 0.762 175.369 174.600 0.011 0.000 1.345 350 S CA -0.226 57.976 58.200 0.003 0.000 1.031 350 S CB 0.292 63.495 63.200 0.005 0.000 0.892 350 S HN 0.657 nan 8.310 nan 0.000 0.529 351 T N -0.697 113.860 114.554 0.004 0.000 3.355 351 T HA 0.268 4.618 4.350 -0.000 0.000 0.276 351 T C 0.645 175.332 174.700 -0.021 0.000 1.003 351 T CA -0.655 61.447 62.100 0.003 0.000 0.943 351 T CB -0.239 68.623 68.868 -0.010 0.000 1.158 351 T HN 0.404 nan 8.240 nan 0.000 0.513 352 N N 0.815 119.507 118.700 -0.013 0.000 2.216 352 N HA -0.067 4.673 4.740 -0.000 0.000 0.183 352 N C 1.286 176.747 175.510 -0.082 0.000 1.017 352 N CA 1.144 54.158 53.050 -0.059 0.000 0.861 352 N CB -0.150 38.315 38.487 -0.036 0.000 0.986 352 N HN 0.536 nan 8.380 nan 0.000 0.428 353 Y N 2.546 122.782 120.300 -0.106 0.000 2.133 353 Y HA -0.142 4.407 4.550 -0.000 0.000 0.287 353 Y C 1.911 177.746 175.900 -0.108 0.000 1.134 353 Y CA 1.524 59.560 58.100 -0.106 0.000 1.133 353 Y CB -0.413 38.008 38.460 -0.066 0.000 0.987 353 Y HN -0.070 nan 8.280 nan 0.000 0.502 354 D N 0.100 120.403 120.400 -0.162 0.000 2.104 354 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 354 D C 2.272 178.416 176.300 -0.261 0.000 0.994 354 D CA 1.684 55.550 54.000 -0.224 0.000 0.830 354 D CB -0.318 40.459 40.800 -0.039 0.000 0.959 354 D HN 0.408 nan 8.370 nan 0.000 0.452 355 R N -0.067 120.312 120.500 -0.203 0.000 2.092 355 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 355 R C 2.235 178.358 176.300 -0.295 0.000 1.119 355 R CA 0.292 56.275 56.100 -0.195 0.000 0.970 355 R CB -0.176 30.038 30.300 -0.142 0.000 0.864 355 R HN 0.146 nan 8.270 nan 0.000 0.440 356 L N 0.921 121.889 121.223 -0.425 0.000 2.093 356 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 356 L C 2.131 178.588 176.870 -0.689 0.000 1.085 356 L CA 1.329 55.778 54.840 -0.652 0.000 0.755 356 L CB -0.802 40.823 42.059 -0.722 0.000 0.904 356 L HN 0.198 nan 8.230 nan 0.000 0.435 357 L N 0.241 121.119 121.223 -0.574 0.000 2.017 357 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 357 L C 2.440 179.195 176.870 -0.190 0.000 1.073 357 L CA 1.887 56.490 54.840 -0.395 0.000 0.745 357 L CB -0.724 41.009 42.059 -0.542 0.000 0.894 357 L HN 0.198 nan 8.230 nan 0.000 0.432 358 E N -0.175 119.909 120.200 -0.194 0.000 2.160 358 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 358 E C 2.163 178.735 176.600 -0.046 0.000 0.991 358 E CA 1.607 57.951 56.400 -0.094 0.000 0.810 358 E CB -0.198 29.448 29.700 -0.089 0.000 0.742 358 E HN 0.696 nan 8.360 nan 0.000 0.466 359 E N -0.850 119.299 120.200 -0.085 0.000 2.046 359 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 359 E C 1.940 178.637 176.600 0.162 0.000 0.982 359 E CA 0.757 57.161 56.400 0.007 0.000 0.800 359 E CB -0.293 29.392 29.700 -0.026 0.000 0.756 359 E HN 0.413 nan 8.360 nan 0.000 0.449 360 F N 0.766 120.696 119.950 -0.034 0.000 2.126 360 F HA -0.220 4.306 4.527 -0.000 0.000 0.299 360 F C 2.354 178.142 175.800 -0.021 0.000 1.096 360 F CA 0.312 58.298 58.000 -0.023 0.000 1.255 360 F CB -0.001 38.980 39.000 -0.031 0.000 0.997 360 F HN 0.096 nan 8.300 nan 0.000 0.479 361 L N 0.120 121.444 121.223 0.168 0.000 2.017 361 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 361 L C 2.185 179.091 176.870 0.060 0.000 1.073 361 L CA 1.570 56.459 54.840 0.083 0.000 0.745 361 L CB -0.521 41.564 42.059 0.043 0.000 0.894 361 L HN 0.021 nan 8.230 nan 0.000 0.432 362 K N -0.352 120.082 120.400 0.057 0.000 2.439 362 K HA -0.014 4.306 4.320 -0.000 0.000 0.197 362 K C 1.671 178.301 176.600 0.049 0.000 1.041 362 K CA 0.821 57.134 56.287 0.043 0.000 0.970 362 K CB 0.013 32.533 32.500 0.034 0.000 0.773 362 K HN 0.265 nan 8.250 nan 0.000 0.479 363 A N 0.044 122.909 122.820 0.075 0.000 2.308 363 A HA 0.259 4.579 4.320 -0.000 0.000 0.217 363 A C 1.328 178.926 177.584 0.025 0.000 1.216 363 A CA 0.538 52.612 52.037 0.062 0.000 0.864 363 A CB -0.073 18.991 19.000 0.108 0.000 0.902 363 A HN 0.327 nan 8.150 nan 0.000 0.499 364 G N 0.057 108.871 108.800 0.022 0.000 2.155 364 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 364 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 364 G C 0.909 175.788 174.900 -0.036 0.000 0.983 364 G CA 0.978 46.076 45.100 -0.003 0.000 0.676 364 G HN 0.557 nan 8.290 nan 0.000 0.528 365 K N -0.790 119.572 120.400 -0.062 0.000 2.296 365 K HA 0.386 4.706 4.320 -0.000 0.000 0.200 365 K C 1.139 177.645 176.600 -0.156 0.000 1.048 365 K CA 0.975 57.153 56.287 -0.183 0.000 0.966 365 K CB 0.583 32.834 32.500 -0.414 0.000 0.754 365 K HN 0.613 nan 8.250 nan 0.000 0.466 366 I N -0.501 120.042 120.570 -0.046 0.000 2.769 366 I HA 0.093 4.263 4.170 -0.000 0.000 0.298 366 I C -0.484 175.644 176.117 0.018 0.000 1.128 366 I CA -0.387 60.913 61.300 0.000 0.000 1.031 366 I CB 2.327 40.373 38.000 0.077 0.000 1.235 366 I HN -0.204 nan 8.210 nan 0.000 0.423 367 E N 2.536 122.746 120.200 0.016 0.000 2.431 367 E HA 0.258 4.608 4.350 -0.000 0.000 0.200 367 E C -0.395 176.219 176.600 0.025 0.000 0.995 367 E CA 0.343 56.753 56.400 0.016 0.000 0.915 367 E CB 0.593 30.298 29.700 0.008 0.000 0.930 367 E HN 0.589 nan 8.360 nan 0.000 0.496 368 S N 0.000 115.721 115.700 0.035 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 368 S CA 0.000 58.223 58.200 0.038 0.000 1.107 368 S CB 0.000 63.222 63.200 0.037 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517