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 2nxp_1_F DATA FIRST_RESID 198 DATA SEQUENCE VSAVLSAYNQ QGDPTXYEEY YSGLKHFIEC SLDCHRAELS QLFYPLFVHX DATA SEQUENCE YLELVYNQHE NEAKSFFEKF HGDQECYYQD DLRVLSSLTK KEHXKGNETX DATA SEQUENCE LDFRTSKFVL RISRDSYQLL KRHLQEKQNN QIWNIVQEHL YIDIFD 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 198 V HA 0.000 nan 4.120 nan 0.000 0.244 198 V C 0.000 176.091 176.094 -0.006 0.000 1.182 198 V CA 0.000 62.306 62.300 0.011 0.000 1.235 198 V CB 0.000 31.842 31.823 0.031 0.000 1.184 199 S N 2.227 117.927 115.700 -0.001 0.000 2.370 199 S HA -0.176 4.294 4.470 -0.000 0.000 0.226 199 S C 1.936 176.513 174.600 -0.038 0.000 1.033 199 S CA 2.189 60.385 58.200 -0.006 0.000 1.011 199 S CB -0.495 62.710 63.200 0.009 0.000 0.852 199 S HN 1.066 nan 8.310 nan 0.000 0.457 200 A N 1.455 124.252 122.820 -0.038 0.000 1.908 200 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 200 A C 2.457 179.985 177.584 -0.094 0.000 1.181 200 A CA 1.770 53.775 52.037 -0.054 0.000 0.627 200 A CB -1.175 17.800 19.000 -0.042 0.000 0.818 200 A HN 0.501 nan 8.150 nan 0.000 0.445 201 V N 0.048 119.907 119.914 -0.091 0.000 2.343 201 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 201 V C 2.433 178.364 176.094 -0.273 0.000 1.051 201 V CA 1.856 64.078 62.300 -0.130 0.000 1.036 201 V CB -0.698 31.100 31.823 -0.041 0.000 0.654 201 V HN 0.569 nan 8.190 nan 0.000 0.451 202 L N 0.831 121.923 121.223 -0.219 0.000 2.376 202 L HA -0.064 4.276 4.340 -0.000 0.000 0.219 202 L C 2.556 179.172 176.870 -0.424 0.000 1.133 202 L CA 1.245 55.873 54.840 -0.354 0.000 0.816 202 L CB -0.604 41.252 42.059 -0.339 0.000 0.933 202 L HN 0.533 nan 8.230 nan 0.000 0.449 203 S N 0.178 115.719 115.700 -0.266 0.000 2.474 203 S HA -0.094 4.376 4.470 -0.000 0.000 0.235 203 S C 2.071 176.529 174.600 -0.237 0.000 0.997 203 S CA 0.684 58.785 58.200 -0.165 0.000 0.949 203 S CB -0.180 62.975 63.200 -0.076 0.000 0.766 203 S HN 0.341 nan 8.310 nan 0.000 0.517 204 A N 0.538 123.057 122.820 -0.503 0.000 2.067 204 A HA 0.120 4.440 4.320 -0.000 0.000 0.219 204 A C 1.270 178.343 177.584 -0.853 0.000 1.158 204 A CA 0.681 52.292 52.037 -0.710 0.000 0.661 204 A CB -0.774 17.743 19.000 -0.805 0.000 0.801 204 A HN 0.766 nan 8.150 nan 0.000 0.452 205 Y N 0.212 120.323 120.300 -0.315 0.000 2.625 205 Y HA 0.085 4.635 4.550 -0.000 0.000 0.285 205 Y C 1.650 177.543 175.900 -0.012 0.000 1.168 205 Y CA -0.179 57.781 58.100 -0.234 0.000 1.250 205 Y CB -0.071 38.198 38.460 -0.317 0.000 1.130 205 Y HN 0.512 nan 8.280 nan 0.000 0.526 206 N N 0.308 119.060 118.700 0.086 0.000 2.424 206 N HA -0.088 4.651 4.740 -0.000 0.000 0.178 206 N C 0.093 175.695 175.510 0.154 0.000 1.060 206 N CA 0.469 53.605 53.050 0.145 0.000 0.901 206 N CB -0.064 38.484 38.487 0.102 0.000 0.979 206 N HN 0.374 nan 8.380 nan 0.000 0.451 207 Q N 1.271 121.180 119.800 0.182 0.000 2.815 207 Q HA 0.151 4.491 4.340 -0.000 0.000 0.329 207 Q C -0.465 175.664 176.000 0.216 0.000 1.037 207 Q CA -0.522 55.392 55.803 0.186 0.000 1.002 207 Q CB 0.936 29.791 28.738 0.196 0.000 1.274 207 Q HN 0.479 nan 8.270 nan 0.000 0.452 208 Q N -0.612 119.316 119.800 0.213 0.000 2.500 208 Q HA 0.557 4.897 4.340 -0.000 0.000 0.215 208 Q C -0.013 176.144 176.000 0.262 0.000 1.062 208 Q CA -0.280 55.684 55.803 0.268 0.000 0.996 208 Q CB 0.607 29.490 28.738 0.241 0.000 1.239 208 Q HN 0.310 nan 8.270 nan 0.000 0.578 209 G N -0.213 108.813 108.800 0.376 0.000 3.107 209 G HA2 0.211 4.171 3.960 -0.000 0.000 0.232 209 G HA3 0.211 4.171 3.960 -0.000 0.000 0.232 209 G C -1.329 173.777 174.900 0.345 0.000 1.339 209 G CA -0.614 44.697 45.100 0.352 0.000 1.033 209 G HN 0.737 nan 8.290 nan 0.000 0.567 210 D N 0.644 121.247 120.400 0.338 0.000 2.346 210 D HA 0.198 4.838 4.640 -0.000 0.000 0.260 210 D C -0.843 175.558 176.300 0.168 0.000 1.252 210 D CA -1.924 52.189 54.000 0.188 0.000 0.895 210 D CB 1.561 42.464 40.800 0.171 0.000 1.097 210 D HN -0.023 nan 8.370 nan 0.000 0.489 211 P HA -0.108 nan 4.420 nan 0.000 0.220 211 P C 0.610 177.751 177.300 -0.265 0.000 1.148 211 P CA 0.722 63.462 63.100 -0.600 0.000 0.803 211 P CB -0.289 30.842 31.700 -0.949 0.000 0.782 215 E N 1.033 121.584 120.200 0.586 0.000 2.110 215 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 215 E C 1.205 178.100 176.600 0.491 0.000 0.988 215 E CA 1.696 58.524 56.400 0.713 0.000 0.804 215 E CB 0.074 30.068 29.700 0.490 0.000 0.745 215 E HN 0.420 nan 8.360 nan 0.000 0.458 216 E N 0.201 120.523 120.200 0.203 0.000 2.051 216 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 216 E C 1.721 178.435 176.600 0.189 0.000 0.991 216 E CA 1.180 57.648 56.400 0.113 0.000 0.799 216 E CB -0.290 29.372 29.700 -0.062 0.000 0.748 216 E HN 0.440 nan 8.360 nan 0.000 0.449 217 Y N -1.537 118.906 120.300 0.240 0.000 2.224 217 Y HA -0.262 4.288 4.550 -0.000 0.000 0.289 217 Y C 2.181 178.211 175.900 0.217 0.000 1.146 217 Y CA 0.943 59.150 58.100 0.179 0.000 1.182 217 Y CB -0.204 38.316 38.460 0.100 0.000 0.983 217 Y HN 0.125 nan 8.280 nan 0.000 0.524 218 Y N 0.272 120.734 120.300 0.269 0.000 2.243 218 Y HA -0.196 4.353 4.550 -0.000 0.000 0.293 218 Y C 2.577 178.468 175.900 -0.015 0.000 1.124 218 Y CA 1.301 59.430 58.100 0.048 0.000 1.159 218 Y CB -0.285 38.034 38.460 -0.236 0.000 1.008 218 Y HN -0.040 nan 8.280 nan 0.000 0.527 219 S N -0.260 115.591 115.700 0.251 0.000 2.356 219 S HA -0.185 4.284 4.470 -0.000 0.000 0.223 219 S C 2.224 176.956 174.600 0.221 0.000 1.032 219 S CA 1.254 59.625 58.200 0.286 0.000 1.005 219 S CB -1.072 62.352 63.200 0.373 0.000 0.867 219 S HN 0.703 nan 8.310 nan 0.000 0.449 220 G N 1.425 110.378 108.800 0.254 0.000 2.422 220 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 220 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 220 G C 1.388 176.460 174.900 0.287 0.000 1.146 220 G CA 0.894 46.183 45.100 0.315 0.000 0.769 220 G HN 0.420 nan 8.290 nan 0.000 0.547 221 L N 0.540 121.893 121.223 0.216 0.000 2.072 221 L HA 0.194 4.534 4.340 -0.000 0.000 0.205 221 L C 2.616 179.517 176.870 0.052 0.000 1.079 221 L CA 2.259 57.147 54.840 0.080 0.000 0.752 221 L CB -0.563 41.498 42.059 0.004 0.000 0.906 221 L HN 0.215 nan 8.230 nan 0.000 0.436 222 K N -1.543 118.903 120.400 0.076 0.000 2.063 222 K HA -0.304 4.016 4.320 -0.000 0.000 0.208 222 K C 2.317 179.009 176.600 0.153 0.000 1.048 222 K CA 1.852 58.258 56.287 0.200 0.000 0.928 222 K CB -0.277 32.252 32.500 0.049 0.000 0.713 222 K HN 0.573 nan 8.250 nan 0.000 0.442 223 H N -0.531 118.578 119.070 0.066 0.000 2.326 223 H HA -0.152 4.404 4.556 -0.000 0.000 0.301 223 H C 1.789 177.128 175.328 0.018 0.000 1.081 223 H CA 2.106 58.185 56.048 0.051 0.000 1.334 223 H CB -0.386 29.424 29.762 0.079 0.000 1.385 223 H HN 0.286 nan 8.280 nan 0.000 0.504 224 F N 0.732 120.546 119.950 -0.227 0.000 2.095 224 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 224 F C 2.072 177.705 175.800 -0.280 0.000 1.104 224 F CA 1.849 59.624 58.000 -0.374 0.000 1.232 224 F CB -0.657 37.877 39.000 -0.777 0.000 0.987 224 F HN 0.235 nan 8.300 nan 0.000 0.475 225 I N 0.309 120.575 120.570 -0.507 0.000 2.252 225 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 225 I C 2.279 178.214 176.117 -0.304 0.000 1.102 225 I CA 1.594 62.584 61.300 -0.517 0.000 1.385 225 I CB -0.609 37.239 38.000 -0.252 0.000 1.064 225 I HN 0.200 nan 8.210 nan 0.000 0.414 226 E N -0.089 120.014 120.200 -0.162 0.000 2.204 226 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 226 E C 1.944 178.436 176.600 -0.180 0.000 0.989 226 E CA 1.038 57.371 56.400 -0.111 0.000 0.824 226 E CB -0.040 29.632 29.700 -0.047 0.000 0.756 226 E HN 0.526 nan 8.360 nan 0.000 0.477 227 C N 0.899 120.021 119.300 -0.296 0.000 2.697 227 C HA 0.197 4.657 4.460 -0.000 0.000 0.267 227 C C 1.049 175.902 174.990 -0.228 0.000 1.278 227 C CA -0.425 58.436 59.018 -0.261 0.000 1.708 227 C CB -0.717 26.813 27.740 -0.350 0.000 1.860 227 C HN 0.133 nan 8.230 nan 0.000 0.589 228 S N 0.843 116.365 115.700 -0.297 0.000 2.614 228 S HA 0.412 4.882 4.470 -0.000 0.000 0.265 228 S C 0.118 174.655 174.600 -0.105 0.000 1.303 228 S CA -0.341 57.713 58.200 -0.244 0.000 1.000 228 S CB 0.417 63.390 63.200 -0.378 0.000 0.935 228 S HN 0.351 nan 8.310 nan 0.000 0.551 229 L N 2.039 123.255 121.223 -0.013 0.000 2.506 229 L HA 0.006 4.346 4.340 -0.000 0.000 0.281 229 L C 1.277 178.095 176.870 -0.087 0.000 1.228 229 L CA -0.403 54.413 54.840 -0.039 0.000 0.850 229 L CB 0.147 42.183 42.059 -0.038 0.000 1.110 229 L HN 0.620 nan 8.230 nan 0.000 0.496 230 D N 0.936 121.279 120.400 -0.095 0.000 2.126 230 D HA -0.217 4.423 4.640 -0.000 0.000 0.190 230 D C 2.033 178.267 176.300 -0.109 0.000 1.001 230 D CA 2.009 55.957 54.000 -0.087 0.000 0.841 230 D CB -0.364 40.392 40.800 -0.073 0.000 0.949 230 D HN 0.872 nan 8.370 nan 0.000 0.446 231 C N -0.408 118.781 119.300 -0.185 0.000 2.422 231 C HA -0.078 4.382 4.460 -0.000 0.000 0.279 231 C C 2.434 177.319 174.990 -0.175 0.000 1.305 231 C CA 0.674 59.567 59.018 -0.208 0.000 1.757 231 C CB -1.769 25.795 27.740 -0.293 0.000 1.962 231 C HN 0.365 nan 8.230 nan 0.000 0.499 232 H N 0.231 119.265 119.070 -0.060 0.000 2.403 232 H HA 0.019 4.575 4.556 -0.000 0.000 0.298 232 H C 2.560 177.822 175.328 -0.110 0.000 1.059 232 H CA 1.369 57.373 56.048 -0.074 0.000 1.363 232 H CB -0.128 29.576 29.762 -0.096 0.000 1.410 232 H HN 0.443 nan 8.280 nan 0.000 0.528 233 R N 1.056 121.544 120.500 -0.019 0.000 2.092 233 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 233 R C 2.343 178.629 176.300 -0.023 0.000 1.119 233 R CA 1.020 57.082 56.100 -0.063 0.000 0.970 233 R CB -0.161 30.099 30.300 -0.068 0.000 0.864 233 R HN 0.298 nan 8.270 nan 0.000 0.440 234 A N 1.039 123.850 122.820 -0.015 0.000 1.883 234 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 234 A C 1.911 179.504 177.584 0.015 0.000 1.186 234 A CA 1.701 53.740 52.037 0.004 0.000 0.624 234 A CB -0.435 18.558 19.000 -0.012 0.000 0.822 234 A HN 0.512 nan 8.150 nan 0.000 0.444 235 E N -0.360 119.848 120.200 0.013 0.000 2.046 235 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 235 E C 1.934 178.544 176.600 0.016 0.000 0.982 235 E CA 1.071 57.488 56.400 0.028 0.000 0.800 235 E CB -0.252 29.479 29.700 0.052 0.000 0.756 235 E HN 0.604 nan 8.360 nan 0.000 0.449 236 L N 0.813 122.025 121.223 -0.017 0.000 2.291 236 L HA -0.080 4.260 4.340 -0.000 0.000 0.214 236 L C 2.344 179.079 176.870 -0.225 0.000 1.120 236 L CA 0.373 55.162 54.840 -0.085 0.000 0.799 236 L CB -0.095 41.901 42.059 -0.105 0.000 0.925 236 L HN 0.021 nan 8.230 nan 0.000 0.446 237 S N 0.092 115.696 115.700 -0.159 0.000 2.442 237 S HA -0.210 4.259 4.470 -0.000 0.000 0.236 237 S C 1.854 176.452 174.600 -0.003 0.000 1.007 237 S CA 1.205 59.328 58.200 -0.128 0.000 0.965 237 S CB -0.226 63.072 63.200 0.163 0.000 0.773 237 S HN 0.607 nan 8.310 nan 0.000 0.504 238 Q N 0.735 120.552 119.800 0.027 0.000 2.488 238 Q HA 0.060 4.400 4.340 -0.000 0.000 0.211 238 Q C 1.569 177.615 176.000 0.077 0.000 0.967 238 Q CA 0.784 56.655 55.803 0.112 0.000 0.926 238 Q CB -0.476 28.337 28.738 0.125 0.000 0.992 238 Q HN 0.471 nan 8.270 nan 0.000 0.506 239 L N -0.623 120.572 121.223 -0.047 0.000 2.341 239 L HA 0.055 4.395 4.340 -0.000 0.000 0.214 239 L C 1.871 178.760 176.870 0.032 0.000 1.115 239 L CA 0.391 55.205 54.840 -0.045 0.000 0.820 239 L CB -0.329 41.659 42.059 -0.119 0.000 0.944 239 L HN 0.149 nan 8.230 nan 0.000 0.452 240 F N -0.603 119.414 119.950 0.112 0.000 2.065 240 F HA -0.357 4.170 4.527 -0.000 0.000 0.298 240 F C 2.641 178.600 175.800 0.265 0.000 1.112 240 F CA 1.817 59.926 58.000 0.182 0.000 1.212 240 F CB -0.425 38.657 39.000 0.136 0.000 0.975 240 F HN 0.007 nan 8.300 nan 0.000 0.476 241 Y N 1.128 121.540 120.300 0.187 0.000 2.153 241 Y HA -0.060 4.490 4.550 -0.000 0.000 0.289 241 Y C -0.844 174.972 175.900 -0.139 0.000 1.127 241 Y CA 0.933 58.997 58.100 -0.060 0.000 1.131 241 Y CB -1.825 36.358 38.460 -0.463 0.000 0.995 241 Y HN -0.110 nan 8.280 nan 0.000 0.505 242 P HA -0.209 nan 4.420 nan 0.000 0.216 242 P C 1.861 179.103 177.300 -0.096 0.000 1.153 242 P CA 1.996 64.717 63.100 -0.631 0.000 0.858 242 P CB -0.136 31.297 31.700 -0.445 0.000 0.789 243 L N -2.622 118.662 121.223 0.100 0.000 2.056 243 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 243 L C 2.439 179.518 176.870 0.348 0.000 1.078 243 L CA 1.215 56.212 54.840 0.262 0.000 0.749 243 L CB -0.853 41.415 42.059 0.347 0.000 0.901 243 L HN -0.078 nan 8.230 nan 0.000 0.433 244 F N 0.353 120.437 119.950 0.223 0.000 2.069 244 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 244 F C 2.262 178.165 175.800 0.172 0.000 1.113 244 F CA 1.847 59.924 58.000 0.129 0.000 1.214 244 F CB -0.328 38.660 39.000 -0.020 0.000 0.978 244 F HN -0.251 nan 8.300 nan 0.000 0.474 245 V N 0.015 119.976 119.914 0.078 0.000 2.295 245 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 245 V C 1.509 177.661 176.094 0.097 0.000 1.049 245 V CA 1.924 64.237 62.300 0.020 0.000 1.024 245 V CB -1.140 30.664 31.823 -0.032 0.000 0.648 245 V HN 0.472 nan 8.190 nan 0.000 0.447 249 L N 1.447 122.387 121.223 -0.471 0.000 2.201 249 L HA -0.073 4.267 4.340 -0.000 0.000 0.212 249 L C 2.184 178.526 176.870 -0.880 0.000 1.105 249 L CA 1.992 56.392 54.840 -0.733 0.000 0.775 249 L CB -0.287 41.334 42.059 -0.730 0.000 0.913 249 L HN 0.421 nan 8.230 nan 0.000 0.440 250 E N 0.668 120.454 120.200 -0.691 0.000 2.110 250 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 250 E C 2.343 178.808 176.600 -0.224 0.000 0.988 250 E CA 0.913 57.101 56.400 -0.353 0.000 0.804 250 E CB 0.054 29.750 29.700 -0.007 0.000 0.745 250 E HN 0.455 nan 8.360 nan 0.000 0.458 251 L N -0.054 120.979 121.223 -0.317 0.000 2.093 251 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 251 L C 2.415 179.087 176.870 -0.331 0.000 1.085 251 L CA 0.577 55.230 54.840 -0.311 0.000 0.755 251 L CB -0.181 41.633 42.059 -0.408 0.000 0.904 251 L HN 0.102 nan 8.230 nan 0.000 0.435 252 V N -1.240 118.389 119.914 -0.474 0.000 2.307 252 V HA -0.316 3.804 4.120 -0.000 0.000 0.245 252 V C 2.191 178.100 176.094 -0.309 0.000 1.045 252 V CA 1.677 63.721 62.300 -0.428 0.000 1.024 252 V CB -0.638 30.867 31.823 -0.530 0.000 0.651 252 V HN 0.354 nan 8.190 nan 0.000 0.449 253 Y N 1.633 121.682 120.300 -0.419 0.000 2.224 253 Y HA -0.145 4.405 4.550 -0.000 0.000 0.289 253 Y C 2.173 177.915 175.900 -0.263 0.000 1.146 253 Y CA 1.562 59.479 58.100 -0.305 0.000 1.182 253 Y CB -0.184 38.105 38.460 -0.285 0.000 0.983 253 Y HN 0.306 nan 8.280 nan 0.000 0.524 254 N N 0.852 119.397 118.700 -0.258 0.000 2.370 254 N HA -0.038 4.702 4.740 -0.000 0.000 0.198 254 N C -0.276 174.790 175.510 -0.740 0.000 1.156 254 N CA 0.799 53.608 53.050 -0.402 0.000 0.839 254 N CB 0.065 38.421 38.487 -0.218 0.000 0.989 254 N HN 0.520 nan 8.380 nan 0.000 0.468 255 Q N -0.364 119.100 119.800 -0.561 0.000 2.503 255 Q HA -0.154 4.185 4.340 -0.000 0.000 0.267 255 Q C -0.888 174.837 176.000 -0.458 0.000 1.030 255 Q CA 0.642 56.164 55.803 -0.469 0.000 1.041 255 Q CB -1.775 26.726 28.738 -0.394 0.000 1.406 255 Q HN 0.569 nan 8.270 nan 0.000 0.524 256 H N 0.443 119.392 119.070 -0.202 0.000 2.726 256 H HA 0.153 4.709 4.556 -0.000 0.000 0.244 256 H C 0.865 176.088 175.328 -0.175 0.000 1.669 256 H CA -0.053 55.884 56.048 -0.185 0.000 1.293 256 H CB 0.263 29.890 29.762 -0.225 0.000 1.640 256 H HN 0.352 nan 8.280 nan 0.000 0.553 257 E N 1.065 121.224 120.200 -0.068 0.000 2.072 257 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 257 E C 1.125 177.711 176.600 -0.024 0.000 0.985 257 E CA 0.677 57.032 56.400 -0.076 0.000 0.801 257 E CB 0.348 30.000 29.700 -0.081 0.000 0.750 257 E HN 0.399 nan 8.360 nan 0.000 0.452 258 N N 0.993 119.690 118.700 -0.005 0.000 2.142 258 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 258 N C 1.583 177.115 175.510 0.037 0.000 1.023 258 N CA 1.022 54.081 53.050 0.015 0.000 0.852 258 N CB -0.129 38.363 38.487 0.008 0.000 0.998 258 N HN 0.124 nan 8.380 nan 0.000 0.424 259 E N 0.658 120.868 120.200 0.017 0.000 2.072 259 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 259 E C 1.933 178.585 176.600 0.086 0.000 0.985 259 E CA 1.140 57.551 56.400 0.018 0.000 0.801 259 E CB -0.346 29.299 29.700 -0.092 0.000 0.750 259 E HN 0.357 nan 8.360 nan 0.000 0.452 260 A N 1.126 123.963 122.820 0.028 0.000 1.877 260 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 260 A C 2.096 179.906 177.584 0.377 0.000 1.186 260 A CA 1.884 53.968 52.037 0.078 0.000 0.620 260 A CB -0.468 18.389 19.000 -0.238 0.000 0.822 260 A HN 0.151 nan 8.150 nan 0.000 0.443 261 K N -0.370 120.173 120.400 0.238 0.000 2.026 261 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 261 K C 2.396 179.158 176.600 0.270 0.000 1.048 261 K CA 1.703 58.131 56.287 0.236 0.000 0.929 261 K CB -0.276 32.289 32.500 0.108 0.000 0.713 261 K HN 0.431 nan 8.250 nan 0.000 0.439 262 S N -0.186 115.641 115.700 0.211 0.000 2.368 262 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 262 S C 1.794 176.522 174.600 0.212 0.000 1.030 262 S CA 1.211 59.514 58.200 0.170 0.000 0.999 262 S CB -0.488 62.783 63.200 0.118 0.000 0.844 262 S HN 0.458 nan 8.310 nan 0.000 0.459 263 F N 1.016 121.070 119.950 0.174 0.000 2.102 263 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 263 F C 1.821 177.813 175.800 0.320 0.000 1.105 263 F CA 1.808 59.948 58.000 0.233 0.000 1.239 263 F CB -0.642 38.520 39.000 0.271 0.000 0.991 263 F HN 0.369 nan 8.300 nan 0.000 0.474 264 F N 1.287 121.467 119.950 0.383 0.000 2.102 264 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 264 F C 2.315 178.291 175.800 0.294 0.000 1.105 264 F CA 2.104 60.290 58.000 0.310 0.000 1.239 264 F CB -0.484 38.550 39.000 0.056 0.000 0.991 264 F HN 0.007 nan 8.300 nan 0.000 0.474 265 E N 0.078 120.556 120.200 0.464 0.000 2.118 265 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 265 E C 2.100 178.750 176.600 0.084 0.000 0.992 265 E CA 1.555 58.163 56.400 0.346 0.000 0.804 265 E CB -0.187 29.633 29.700 0.201 0.000 0.741 265 E HN 0.392 nan 8.360 nan 0.000 0.458 266 K N -0.117 120.179 120.400 -0.175 0.000 2.062 266 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 266 K C 1.265 177.487 176.600 -0.630 0.000 1.051 266 K CA 1.117 57.084 56.287 -0.533 0.000 0.941 266 K CB 0.116 32.047 32.500 -0.948 0.000 0.719 266 K HN 0.070 nan 8.250 nan 0.000 0.440 267 F N -0.464 119.343 119.950 -0.238 0.000 2.724 267 F HA 0.098 4.625 4.527 -0.000 0.000 0.306 267 F C 2.055 177.488 175.800 -0.612 0.000 1.100 267 F CA -0.331 57.460 58.000 -0.347 0.000 1.255 267 F CB 0.214 38.958 39.000 -0.426 0.000 1.072 267 F HN 0.142 nan 8.300 nan 0.000 0.589 268 H N -0.509 118.208 119.070 -0.589 0.000 2.389 268 H HA 0.004 4.560 4.556 -0.000 0.000 0.299 268 H C 2.165 177.178 175.328 -0.525 0.000 1.081 268 H CA 1.522 56.992 56.048 -0.963 0.000 1.345 268 H CB -0.858 28.157 29.762 -1.246 0.000 1.393 268 H HN 0.270 nan 8.280 nan 0.000 0.520 269 G N 1.085 109.223 108.800 -1.104 0.000 2.422 269 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 269 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 269 G C 1.071 175.748 174.900 -0.373 0.000 1.146 269 G CA 0.863 45.541 45.100 -0.704 0.000 0.769 269 G HN 0.391 nan 8.290 nan 0.000 0.547 270 D N 0.163 120.364 120.400 -0.332 0.000 2.340 270 D HA 0.081 4.721 4.640 -0.000 0.000 0.220 270 D C 1.073 177.223 176.300 -0.249 0.000 1.039 270 D CA 0.154 54.005 54.000 -0.248 0.000 0.866 270 D CB 0.171 40.844 40.800 -0.212 0.000 0.913 270 D HN 0.201 nan 8.370 nan 0.000 0.523 271 Q N 1.088 120.729 119.800 -0.265 0.000 2.454 271 Q HA 0.055 4.395 4.340 -0.000 0.000 0.247 271 Q C 0.672 176.570 176.000 -0.170 0.000 1.028 271 Q CA 0.049 55.750 55.803 -0.170 0.000 0.910 271 Q CB 0.692 29.338 28.738 -0.153 0.000 1.276 271 Q HN 0.178 nan 8.270 nan 0.000 0.489 272 E N 0.676 120.767 120.200 -0.180 0.000 2.481 272 E HA -0.088 4.262 4.350 -0.000 0.000 0.263 272 E C 1.393 177.691 176.600 -0.502 0.000 0.992 272 E CA 0.179 56.287 56.400 -0.486 0.000 0.938 272 E CB 0.407 29.422 29.700 -1.141 0.000 0.933 272 E HN 0.858 nan 8.360 nan 0.000 0.453 273 C N 2.258 121.334 119.300 -0.373 0.000 2.396 273 C HA -0.209 4.251 4.460 -0.000 0.000 0.277 273 C C 2.307 177.189 174.990 -0.180 0.000 1.231 273 C CA 1.044 59.944 59.018 -0.196 0.000 1.775 273 C CB -1.708 25.983 27.740 -0.082 0.000 2.036 273 C HN 0.852 nan 8.230 nan 0.000 0.484 274 Y N -1.394 118.775 120.300 -0.217 0.000 2.578 274 Y HA 0.276 4.826 4.550 -0.000 0.000 0.297 274 Y C 1.789 177.528 175.900 -0.269 0.000 1.176 274 Y CA -0.016 57.935 58.100 -0.249 0.000 1.315 274 Y CB -1.417 36.858 38.460 -0.309 0.000 1.031 274 Y HN 0.386 nan 8.280 nan 0.000 0.524 275 Y N 0.103 120.255 120.300 -0.247 0.000 2.449 275 Y HA 0.052 4.602 4.550 -0.000 0.000 0.254 275 Y C 1.818 177.698 175.900 -0.034 0.000 1.140 275 Y CA -0.431 57.532 58.100 -0.227 0.000 1.272 275 Y CB 0.311 38.361 38.460 -0.683 0.000 1.114 275 Y HN 0.095 nan 8.280 nan 0.000 0.525 276 Q N 0.915 120.772 119.800 0.095 0.000 2.167 276 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 276 Q C 1.611 177.713 176.000 0.169 0.000 0.970 276 Q CA 1.635 57.510 55.803 0.120 0.000 0.855 276 Q CB -0.372 28.406 28.738 0.066 0.000 0.911 276 Q HN 0.718 nan 8.270 nan 0.000 0.438 277 D N 0.273 120.768 120.400 0.159 0.000 2.144 277 D HA -0.186 4.454 4.640 -0.000 0.000 0.200 277 D C 0.656 177.098 176.300 0.238 0.000 0.978 277 D CA 1.285 55.386 54.000 0.168 0.000 0.833 277 D CB -0.332 40.549 40.800 0.135 0.000 0.961 277 D HN 0.215 nan 8.370 nan 0.000 0.470 278 D N 0.692 121.280 120.400 0.313 0.000 2.178 278 D HA -0.019 4.621 4.640 -0.000 0.000 0.202 278 D C 2.256 178.883 176.300 0.545 0.000 0.974 278 D CA 0.518 54.792 54.000 0.457 0.000 0.841 278 D CB -0.145 40.988 40.800 0.556 0.000 0.953 278 D HN 0.198 nan 8.370 nan 0.000 0.478 279 L N 0.245 121.740 121.223 0.453 0.000 2.201 279 L HA -0.039 4.301 4.340 -0.000 0.000 0.212 279 L C 2.308 179.398 176.870 0.367 0.000 1.105 279 L CA 0.845 55.945 54.840 0.434 0.000 0.775 279 L CB -0.174 42.079 42.059 0.322 0.000 0.913 279 L HN -0.024 nan 8.230 nan 0.000 0.440 280 R N -0.777 119.884 120.500 0.268 0.000 2.115 280 R HA -0.083 4.256 4.340 -0.000 0.000 0.230 280 R C 2.212 178.586 176.300 0.123 0.000 1.111 280 R CA 0.865 57.062 56.100 0.162 0.000 0.976 280 R CB -0.201 30.178 30.300 0.131 0.000 0.870 280 R HN 0.180 nan 8.270 nan 0.000 0.445 281 V N 1.022 121.059 119.914 0.205 0.000 2.379 281 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 281 V C 2.098 178.276 176.094 0.140 0.000 1.044 281 V CA 1.215 63.642 62.300 0.212 0.000 1.036 281 V CB -0.367 31.666 31.823 0.351 0.000 0.664 281 V HN 0.217 nan 8.190 nan 0.000 0.453 282 L N 1.384 122.666 121.223 0.099 0.000 2.079 282 L HA -0.169 4.170 4.340 -0.000 0.000 0.210 282 L C 2.657 179.439 176.870 -0.147 0.000 1.081 282 L CA 2.474 57.179 54.840 -0.226 0.000 0.752 282 L CB -0.719 41.160 42.059 -0.301 0.000 0.896 282 L HN 0.519 nan 8.230 nan 0.000 0.433 283 S N -1.776 113.786 115.700 -0.230 0.000 2.469 283 S HA -0.145 4.325 4.470 -0.000 0.000 0.238 283 S C 1.985 176.449 174.600 -0.228 0.000 0.998 283 S CA 0.903 58.793 58.200 -0.518 0.000 0.957 283 S CB -1.033 61.689 63.200 -0.796 0.000 0.764 283 S HN 0.666 nan 8.310 nan 0.000 0.514 284 S N 1.335 116.965 115.700 -0.116 0.000 2.481 284 S HA 0.183 4.653 4.470 -0.000 0.000 0.231 284 S C 0.626 175.174 174.600 -0.086 0.000 0.996 284 S CA -0.163 57.980 58.200 -0.096 0.000 0.942 284 S CB -0.760 62.400 63.200 -0.068 0.000 0.768 284 S HN 0.561 nan 8.310 nan 0.000 0.520 285 L N 3.086 124.311 121.223 0.003 0.000 2.302 285 L HA 0.352 4.692 4.340 -0.000 0.000 0.285 285 L C 1.182 178.143 176.870 0.152 0.000 1.090 285 L CA -0.228 54.673 54.840 0.102 0.000 0.866 285 L CB 0.566 42.667 42.059 0.070 0.000 1.244 285 L HN 0.356 nan 8.230 nan 0.000 0.435 286 T N -1.866 112.850 114.554 0.270 0.000 2.990 286 T HA 0.218 4.567 4.350 -0.000 0.000 0.250 286 T C 0.679 175.344 174.700 -0.059 0.000 1.041 286 T CA -0.086 62.071 62.100 0.094 0.000 1.010 286 T CB 0.397 69.323 68.868 0.097 0.000 1.003 286 T HN 0.309 nan 8.240 nan 0.000 0.499 287 K N 0.697 121.006 120.400 -0.152 0.000 2.385 287 K HA 0.457 4.776 4.320 -0.000 0.000 0.248 287 K C 0.619 177.028 176.600 -0.318 0.000 0.955 287 K CA -0.832 55.223 56.287 -0.387 0.000 0.816 287 K CB 2.527 34.609 32.500 -0.697 0.000 1.250 287 K HN -0.118 nan 8.250 nan 0.000 0.434 288 K N 2.139 122.369 120.400 -0.283 0.000 2.113 288 K HA -0.241 4.078 4.320 -0.000 0.000 0.208 288 K C 1.373 177.886 176.600 -0.145 0.000 1.047 288 K CA 2.267 58.417 56.287 -0.228 0.000 0.928 288 K CB 0.186 32.472 32.500 -0.358 0.000 0.716 288 K HN 0.698 nan 8.250 nan 0.000 0.446 289 E N -0.630 119.443 120.200 -0.212 0.000 2.268 289 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 289 E C 0.118 176.711 176.600 -0.011 0.000 0.995 289 E CA 0.485 56.812 56.400 -0.123 0.000 0.836 289 E CB -0.300 29.311 29.700 -0.149 0.000 0.763 289 E HN 0.518 nan 8.360 nan 0.000 0.491 293 G N 2.004 110.849 108.800 0.075 0.000 2.203 293 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 293 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 293 G C -0.284 174.653 174.900 0.061 0.000 1.012 293 G CA 0.587 45.722 45.100 0.058 0.000 0.749 293 G HN 0.491 nan 8.290 nan 0.000 0.512 294 N N 0.201 118.947 118.700 0.076 0.000 2.457 294 N HA 0.452 5.191 4.740 -0.000 0.000 0.250 294 N C 1.100 176.660 175.510 0.082 0.000 0.982 294 N CA -0.566 52.533 53.050 0.082 0.000 0.941 294 N CB 1.128 39.678 38.487 0.104 0.000 1.120 294 N HN 0.166 nan 8.380 nan 0.000 0.505 295 E N 0.698 120.938 120.200 0.066 0.000 2.338 295 E HA -0.015 4.335 4.350 -0.000 0.000 0.197 295 E C 0.262 176.904 176.600 0.070 0.000 1.007 295 E CA 0.753 57.187 56.400 0.056 0.000 0.849 295 E CB 0.039 29.762 29.700 0.038 0.000 0.774 295 E HN 0.605 nan 8.360 nan 0.000 0.506 299 D N 0.685 121.018 120.400 -0.111 0.000 2.312 299 D HA 0.026 4.666 4.640 -0.000 0.000 0.211 299 D C 1.292 177.348 176.300 -0.406 0.000 0.964 299 D CA 1.425 55.237 54.000 -0.314 0.000 0.877 299 D CB 0.152 40.665 40.800 -0.478 0.000 0.924 299 D HN 0.316 nan 8.370 nan 0.000 0.515 300 F N 0.467 120.481 119.950 0.108 0.000 2.654 300 F HA 0.177 4.703 4.527 -0.000 0.000 0.303 300 F C 0.810 176.727 175.800 0.195 0.000 1.099 300 F CA -0.779 57.335 58.000 0.190 0.000 1.270 300 F CB 0.319 39.447 39.000 0.213 0.000 1.024 300 F HN -0.269 nan 8.300 nan 0.000 0.548 301 R N -0.369 120.239 120.500 0.182 0.000 2.537 301 R HA 0.144 4.484 4.340 -0.000 0.000 0.280 301 R C 0.616 177.015 176.300 0.164 0.000 1.058 301 R CA 0.314 56.496 56.100 0.138 0.000 1.057 301 R CB 0.377 30.686 30.300 0.015 0.000 0.973 301 R HN 0.008 nan 8.270 nan 0.000 0.438 302 T N 1.531 116.247 114.554 0.271 0.000 2.833 302 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 302 T C 1.711 176.597 174.700 0.310 0.000 1.054 302 T CA 1.832 64.184 62.100 0.420 0.000 1.135 302 T CB -0.184 68.940 68.868 0.427 0.000 0.869 302 T HN 0.819 nan 8.240 nan 0.000 0.466 303 S N 2.003 117.772 115.700 0.116 0.000 2.515 303 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 303 S C 1.851 176.398 174.600 -0.087 0.000 0.987 303 S CA 0.436 58.650 58.200 0.024 0.000 0.936 303 S CB -0.394 62.766 63.200 -0.066 0.000 0.766 303 S HN 0.761 nan 8.310 nan 0.000 0.528 304 K N 0.658 120.969 120.400 -0.148 0.000 2.228 304 K HA 0.072 4.392 4.320 -0.000 0.000 0.202 304 K C -0.331 176.170 176.600 -0.165 0.000 1.051 304 K CA 0.119 56.253 56.287 -0.254 0.000 0.960 304 K CB -0.377 31.890 32.500 -0.388 0.000 0.743 304 K HN 0.394 nan 8.250 nan 0.000 0.458 305 F N 2.812 122.866 119.950 0.174 0.000 2.466 305 F HA 0.120 4.647 4.527 -0.000 0.000 0.363 305 F C 0.061 176.040 175.800 0.298 0.000 1.109 305 F CA -0.930 57.207 58.000 0.228 0.000 1.161 305 F CB 0.931 40.066 39.000 0.224 0.000 1.117 305 F HN -0.291 nan 8.300 nan 0.000 0.539 306 V N 6.221 126.399 119.914 0.440 0.000 2.455 306 V HA 0.211 4.331 4.120 -0.000 0.000 0.273 306 V C 0.112 176.361 176.094 0.259 0.000 1.045 306 V CA -0.404 62.129 62.300 0.389 0.000 0.976 306 V CB 0.725 32.735 31.823 0.311 0.000 0.993 306 V HN 0.528 nan 8.190 nan 0.000 0.475 307 L N 6.756 128.074 121.223 0.157 0.000 2.362 307 L HA 0.670 5.010 4.340 -0.000 0.000 0.275 307 L C -0.099 176.816 176.870 0.075 0.000 0.998 307 L CA -0.600 54.315 54.840 0.126 0.000 0.820 307 L CB 1.950 44.087 42.059 0.131 0.000 1.270 307 L HN 0.535 nan 8.230 nan 0.000 0.415 308 R N 5.169 125.733 120.500 0.106 0.000 2.476 308 R HA 0.729 5.069 4.340 -0.000 0.000 0.305 308 R C -1.009 175.361 176.300 0.116 0.000 0.965 308 R CA -0.602 55.592 56.100 0.157 0.000 0.867 308 R CB 2.387 32.782 30.300 0.158 0.000 1.176 308 R HN 0.626 nan 8.270 nan 0.000 0.447 309 I N -1.599 119.074 120.570 0.172 0.000 3.074 309 I HA 0.559 4.729 4.170 -0.000 0.000 0.310 309 I C 0.142 176.377 176.117 0.195 0.000 1.153 309 I CA -1.057 60.329 61.300 0.144 0.000 0.993 309 I CB 2.335 40.430 38.000 0.157 0.000 1.237 309 I HN 0.528 nan 8.210 nan 0.000 0.443 310 S N 2.069 117.865 115.700 0.160 0.000 2.603 310 S HA 0.307 4.777 4.470 -0.000 0.000 0.268 310 S C 0.881 175.595 174.600 0.190 0.000 1.317 310 S CA -0.364 57.941 58.200 0.176 0.000 1.012 310 S CB 1.751 65.034 63.200 0.138 0.000 0.926 310 S HN 0.879 nan 8.310 nan 0.000 0.539 311 R N 1.000 121.600 120.500 0.166 0.000 2.105 311 R HA -0.116 4.224 4.340 -0.000 0.000 0.239 311 R C 1.659 178.068 176.300 0.181 0.000 1.135 311 R CA 2.131 58.329 56.100 0.164 0.000 0.967 311 R CB -1.215 29.153 30.300 0.113 0.000 0.861 311 R HN 0.880 nan 8.270 nan 0.000 0.442 312 D N -0.742 119.748 120.400 0.150 0.000 2.106 312 D HA -0.132 4.508 4.640 -0.000 0.000 0.191 312 D C 1.584 177.914 176.300 0.050 0.000 0.997 312 D CA 2.043 56.116 54.000 0.121 0.000 0.834 312 D CB -0.243 40.678 40.800 0.201 0.000 0.956 312 D HN 0.244 nan 8.370 nan 0.000 0.448 313 S N -1.275 114.499 115.700 0.122 0.000 2.383 313 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 313 S C 1.775 176.448 174.600 0.122 0.000 1.026 313 S CA 0.674 58.919 58.200 0.074 0.000 0.981 313 S CB -0.509 62.800 63.200 0.182 0.000 0.818 313 S HN 0.412 nan 8.310 nan 0.000 0.472 314 Y N 2.367 122.705 120.300 0.064 0.000 2.181 314 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 314 Y C 2.362 178.299 175.900 0.062 0.000 1.146 314 Y CA 1.619 59.767 58.100 0.081 0.000 1.164 314 Y CB -0.433 38.078 38.460 0.085 0.000 0.982 314 Y HN 0.268 nan 8.280 nan 0.000 0.515 315 Q N -0.276 119.559 119.800 0.058 0.000 2.079 315 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 315 Q C 2.313 178.241 176.000 -0.121 0.000 0.974 315 Q CA 1.798 57.570 55.803 -0.052 0.000 0.840 315 Q CB -0.212 28.539 28.738 0.022 0.000 0.898 315 Q HN 0.502 nan 8.270 nan 0.000 0.430 316 L N 0.133 121.313 121.223 -0.071 0.000 2.017 316 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 316 L C 2.383 179.228 176.870 -0.041 0.000 1.073 316 L CA 0.657 55.489 54.840 -0.014 0.000 0.745 316 L CB -0.495 41.571 42.059 0.012 0.000 0.894 316 L HN 0.272 nan 8.230 nan 0.000 0.432 317 L N 0.450 121.674 121.223 0.002 0.000 2.012 317 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 317 L C 2.608 179.286 176.870 -0.318 0.000 1.073 317 L CA 1.963 56.746 54.840 -0.094 0.000 0.748 317 L CB -0.611 41.462 42.059 0.024 0.000 0.891 317 L HN 0.164 nan 8.230 nan 0.000 0.431 318 K N -0.601 119.547 120.400 -0.421 0.000 2.032 318 K HA -0.278 4.042 4.320 -0.000 0.000 0.209 318 K C 2.448 178.667 176.600 -0.635 0.000 1.048 318 K CA 1.878 57.779 56.287 -0.644 0.000 0.927 318 K CB -0.273 31.851 32.500 -0.627 0.000 0.712 318 K HN 0.325 nan 8.250 nan 0.000 0.441 319 R N -0.384 119.854 120.500 -0.437 0.000 2.081 319 R HA -0.220 4.120 4.340 -0.000 0.000 0.235 319 R C 2.460 178.514 176.300 -0.410 0.000 1.131 319 R CA 2.094 57.973 56.100 -0.369 0.000 0.960 319 R CB -0.441 29.719 30.300 -0.234 0.000 0.856 319 R HN 0.461 nan 8.270 nan 0.000 0.436 320 H N 0.158 118.867 119.070 -0.601 0.000 2.321 320 H HA -0.070 4.485 4.556 -0.000 0.000 0.300 320 H C 1.743 176.782 175.328 -0.482 0.000 1.087 320 H CA 2.082 57.728 56.048 -0.671 0.000 1.319 320 H CB -0.213 28.723 29.762 -1.376 0.000 1.379 320 H HN 0.220 nan 8.280 nan 0.000 0.501 321 L N -0.066 120.745 121.223 -0.687 0.000 2.376 321 L HA -0.058 4.282 4.340 -0.000 0.000 0.219 321 L C 1.770 178.274 176.870 -0.610 0.000 1.133 321 L CA 0.904 55.381 54.840 -0.604 0.000 0.816 321 L CB -0.178 41.718 42.059 -0.271 0.000 0.933 321 L HN 0.451 nan 8.230 nan 0.000 0.449 322 Q N -0.360 119.038 119.800 -0.670 0.000 2.319 322 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 322 Q C 1.662 177.436 176.000 -0.377 0.000 0.896 322 Q CA 0.024 55.478 55.803 -0.580 0.000 0.942 322 Q CB 0.486 28.826 28.738 -0.662 0.000 1.083 322 Q HN 0.584 nan 8.270 nan 0.000 0.510 323 E N 0.813 120.796 120.200 -0.361 0.000 2.072 323 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 323 E C 0.286 176.782 176.600 -0.173 0.000 0.982 323 E CA 0.568 56.825 56.400 -0.239 0.000 0.803 323 E CB 0.131 29.701 29.700 -0.217 0.000 0.755 323 E HN 0.032 nan 8.360 nan 0.000 0.453 324 K N 0.853 121.145 120.400 -0.181 0.000 2.102 324 K HA 0.140 4.460 4.320 -0.000 0.000 0.244 324 K C -0.127 176.414 176.600 -0.098 0.000 1.021 324 K CA -0.403 55.829 56.287 -0.091 0.000 0.913 324 K CB 0.954 33.439 32.500 -0.025 0.000 1.062 324 K HN 0.028 nan 8.250 nan 0.000 0.485 325 Q N 1.474 121.251 119.800 -0.038 0.000 2.256 325 Q HA 0.065 4.405 4.340 -0.000 0.000 0.254 325 Q C -0.953 175.042 176.000 -0.009 0.000 0.916 325 Q CA -0.213 55.571 55.803 -0.030 0.000 0.932 325 Q CB 0.569 29.304 28.738 -0.005 0.000 1.207 325 Q HN 0.515 nan 8.270 nan 0.000 0.426 326 N N 1.856 120.540 118.700 -0.026 0.000 2.754 326 N HA -0.223 4.517 4.740 -0.000 0.000 0.248 326 N C -1.117 174.309 175.510 -0.141 0.000 1.093 326 N CA 0.598 53.639 53.050 -0.016 0.000 0.699 326 N CB -1.546 36.969 38.487 0.046 0.000 1.016 326 N HN 0.629 nan 8.380 nan 0.000 0.552 327 N N 1.362 119.901 118.700 -0.269 0.000 2.427 327 N HA 0.010 4.749 4.740 -0.000 0.000 0.269 327 N C 1.208 176.379 175.510 -0.565 0.000 1.235 327 N CA 0.255 52.890 53.050 -0.692 0.000 0.934 327 N CB 0.865 39.072 38.487 -0.466 0.000 1.121 327 N HN 0.263 nan 8.380 nan 0.000 0.480 328 Q N 4.542 123.851 119.800 -0.819 0.000 2.234 328 Q HA -0.053 4.287 4.340 -0.000 0.000 0.206 328 Q C 1.484 177.352 176.000 -0.220 0.000 0.980 328 Q CA 1.507 57.106 55.803 -0.340 0.000 0.869 328 Q CB -0.101 28.474 28.738 -0.272 0.000 0.912 328 Q HN 0.810 nan 8.270 nan 0.000 0.436 329 I N -0.746 119.677 120.570 -0.244 0.000 2.361 329 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 329 I C 2.108 178.232 176.117 0.012 0.000 1.133 329 I CA 1.100 62.363 61.300 -0.062 0.000 1.413 329 I CB -0.556 37.454 38.000 0.017 0.000 1.073 329 I HN 0.474 nan 8.210 nan 0.000 0.424 330 W N 2.572 123.751 121.300 -0.202 0.000 2.358 330 W HA -0.229 4.431 4.660 -0.000 0.000 0.303 330 W C 2.175 178.624 176.519 -0.116 0.000 1.208 330 W CA 1.285 58.532 57.345 -0.163 0.000 1.274 330 W CB -0.163 29.180 29.460 -0.194 0.000 1.138 330 W HN 0.218 nan 8.180 nan 0.000 0.515 331 N N 1.061 119.647 118.700 -0.191 0.000 2.084 331 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 331 N C 1.711 177.068 175.510 -0.255 0.000 1.030 331 N CA 2.147 55.041 53.050 -0.262 0.000 0.849 331 N CB -0.948 37.490 38.487 -0.082 0.000 1.012 331 N HN 0.293 nan 8.380 nan 0.000 0.423 332 I N 0.687 121.177 120.570 -0.134 0.000 2.226 332 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 332 I C 2.162 178.169 176.117 -0.184 0.000 1.100 332 I CA 0.744 61.975 61.300 -0.116 0.000 1.374 332 I CB -0.273 37.627 38.000 -0.166 0.000 1.057 332 I HN -0.102 nan 8.210 nan 0.000 0.413 333 V N 0.300 120.104 119.914 -0.184 0.000 2.407 333 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 333 V C 2.422 178.351 176.094 -0.275 0.000 1.055 333 V CA 1.842 64.047 62.300 -0.157 0.000 1.049 333 V CB -0.640 31.140 31.823 -0.071 0.000 0.662 333 V HN 0.476 nan 8.190 nan 0.000 0.455 334 Q N -0.718 118.773 119.800 -0.515 0.000 2.079 334 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 334 Q C 2.109 177.887 176.000 -0.370 0.000 0.974 334 Q CA 1.732 57.215 55.803 -0.534 0.000 0.840 334 Q CB 0.050 28.337 28.738 -0.751 0.000 0.898 334 Q HN 0.719 nan 8.270 nan 0.000 0.430 335 E N -1.763 118.174 120.200 -0.438 0.000 2.399 335 E HA 0.033 4.383 4.350 -0.000 0.000 0.205 335 E C 1.232 177.497 176.600 -0.557 0.000 0.906 335 E CA 0.210 56.279 56.400 -0.551 0.000 0.998 335 E CB 0.596 29.816 29.700 -0.799 0.000 1.002 335 E HN 0.332 nan 8.360 nan 0.000 0.501 336 H N -0.576 118.418 119.070 -0.125 0.000 3.017 336 H HA 0.258 4.814 4.556 -0.000 0.000 0.255 336 H C 0.413 175.722 175.328 -0.031 0.000 0.990 336 H CA 0.007 55.997 56.048 -0.097 0.000 1.205 336 H CB 0.995 30.642 29.762 -0.192 0.000 1.460 336 H HN 0.001 nan 8.280 nan 0.000 0.478 337 L N 1.762 123.017 121.223 0.054 0.000 2.331 337 L HA 0.051 4.391 4.340 -0.000 0.000 0.278 337 L C -0.088 176.883 176.870 0.168 0.000 1.106 337 L CA -0.659 54.252 54.840 0.120 0.000 0.824 337 L CB 0.753 42.855 42.059 0.071 0.000 1.142 337 L HN 0.116 nan 8.230 nan 0.000 0.443 338 Y N 5.373 125.724 120.300 0.085 0.000 2.570 338 Y HA 0.361 4.911 4.550 -0.000 0.000 0.336 338 Y C -0.139 175.802 175.900 0.069 0.000 1.284 338 Y CA -0.684 57.455 58.100 0.064 0.000 1.761 338 Y CB -0.430 38.081 38.460 0.086 0.000 1.724 338 Y HN 0.283 nan 8.280 nan 0.000 0.455 339 I N 3.633 124.152 120.570 -0.086 0.000 2.354 339 I HA 0.210 4.379 4.170 -0.000 0.000 0.292 339 I C -0.529 175.458 176.117 -0.217 0.000 0.989 339 I CA -0.864 60.370 61.300 -0.111 0.000 1.188 339 I CB 1.392 39.382 38.000 -0.017 0.000 1.342 339 I HN 0.231 nan 8.210 nan 0.000 0.457 340 D N 7.375 127.656 120.400 -0.198 0.000 2.280 340 D HA 0.357 4.997 4.640 -0.000 0.000 0.236 340 D C -0.620 175.615 176.300 -0.108 0.000 1.082 340 D CA -0.340 53.531 54.000 -0.216 0.000 0.834 340 D CB 1.058 41.734 40.800 -0.206 0.000 1.100 340 D HN 0.160 nan 8.370 nan 0.000 0.486 341 I N 4.705 125.140 120.570 -0.225 0.000 2.312 341 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 341 I C -0.087 175.941 176.117 -0.149 0.000 1.008 341 I CA -0.618 60.594 61.300 -0.147 0.000 1.226 341 I CB -0.171 37.631 38.000 -0.330 0.000 1.371 341 I HN 0.251 nan 8.210 nan 0.000 0.468 342 F N 4.417 124.332 119.950 -0.059 0.000 2.375 342 F HA 0.316 4.843 4.527 -0.000 0.000 0.333 342 F C 0.859 176.651 175.800 -0.013 0.000 1.104 342 F CA -0.134 57.847 58.000 -0.033 0.000 1.149 342 F CB 0.848 39.838 39.000 -0.016 0.000 1.190 342 F HN 0.446 nan 8.300 nan 0.000 0.533 343 D N 0.000 120.482 120.400 0.137 0.000 6.856 343 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 343 D CA 0.000 54.056 54.000 0.093 0.000 0.868 343 D CB 0.000 40.822 40.800 0.037 0.000 0.688 343 D HN 0.000 nan 8.370 nan 0.000 0.683