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 2g1m_1_A DATA FIRST_RESID 188 DATA SEQUENCE LPALKLALEY IVPCMNKHGI CVVDDFLGKE TGQQIGDEVR ALHDTGKFTD DATA SEQUENCE GQLVSXXXXX SKDIRGDKIT WIEGKEPGCE TIGLLMSSMD DLIRHCNGKL DATA SEQUENCE GSYKINGRTK AMVACYPGNG TGYVRHVDNP NGDGRCVTCI YYLNKDWDAK DATA SEQUENCE VSGGILRIFP EGKAQFADIE PKFDRLLFFW SDRRNPHEVQ PAYATRYAIT DATA SEQUENCE VWYFDADERA RAKVKY 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 188 L HA 0.000 nan 4.340 nan 0.000 0.249 188 L C 0.000 176.877 176.870 0.012 0.000 1.165 188 L CA 0.000 54.845 54.840 0.008 0.000 0.813 188 L CB 0.000 42.076 42.059 0.028 0.000 0.961 189 P HA 0.036 nan 4.420 nan 0.000 0.257 189 P C 0.505 177.816 177.300 0.019 0.000 1.153 189 P CA 0.792 63.887 63.100 -0.007 0.000 0.762 189 P CB 0.972 32.654 31.700 -0.031 0.000 0.743 190 A N 3.834 126.688 122.820 0.056 0.000 1.884 190 A HA -0.247 4.073 4.320 -0.001 0.000 0.219 190 A C 1.914 179.547 177.584 0.082 0.000 1.197 190 A CA 1.930 54.071 52.037 0.173 0.000 0.637 190 A CB -1.252 17.944 19.000 0.326 0.000 0.827 190 A HN 0.581 nan 8.150 nan 0.000 0.450 191 L N -0.208 120.843 121.223 -0.286 0.000 2.046 191 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 191 L C 2.309 179.091 176.870 -0.146 0.000 1.077 191 L CA 2.697 57.242 54.840 -0.493 0.000 0.747 191 L CB -0.605 41.061 42.059 -0.656 0.000 0.896 191 L HN 0.491 nan 8.230 nan 0.000 0.432 192 K N -0.901 119.448 120.400 -0.085 0.000 1.985 192 K HA -0.228 4.092 4.320 -0.001 0.000 0.210 192 K C 2.176 178.794 176.600 0.031 0.000 1.047 192 K CA 1.947 58.220 56.287 -0.023 0.000 0.932 192 K CB -0.475 32.018 32.500 -0.013 0.000 0.716 192 K HN 0.294 nan 8.250 nan 0.000 0.439 193 L N 1.200 122.464 121.223 0.069 0.000 2.013 193 L HA -0.191 4.148 4.340 -0.001 0.000 0.212 193 L C 2.208 179.163 176.870 0.142 0.000 1.073 193 L CA 2.286 57.212 54.840 0.143 0.000 0.753 193 L CB -0.901 41.276 42.059 0.198 0.000 0.890 193 L HN 0.285 nan 8.230 nan 0.000 0.432 194 A N -0.481 122.397 122.820 0.096 0.000 1.845 194 A HA -0.185 4.135 4.320 -0.001 0.000 0.215 194 A C 2.275 179.862 177.584 0.006 0.000 1.195 194 A CA 2.134 54.193 52.037 0.035 0.000 0.616 194 A CB -1.051 17.994 19.000 0.076 0.000 0.832 194 A HN 0.499 nan 8.150 nan 0.000 0.443 195 L N -0.954 120.276 121.223 0.012 0.000 2.046 195 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 195 L C 2.554 179.437 176.870 0.021 0.000 1.077 195 L CA 1.739 56.582 54.840 0.004 0.000 0.747 195 L CB -0.554 41.501 42.059 -0.007 0.000 0.896 195 L HN 0.490 nan 8.230 nan 0.000 0.432 196 E N -1.977 118.254 120.200 0.051 0.000 2.371 196 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 196 E C 1.217 177.920 176.600 0.172 0.000 1.012 196 E CA 0.618 57.068 56.400 0.083 0.000 0.860 196 E CB 0.391 30.132 29.700 0.069 0.000 0.811 196 E HN 0.416 nan 8.360 nan 0.000 0.502 197 Y N -0.228 120.072 120.300 -0.001 0.000 3.011 197 Y HA 0.061 4.611 4.550 0.001 0.000 0.231 197 Y C 1.781 177.669 175.900 -0.020 0.000 0.983 197 Y CA -0.101 58.003 58.100 0.006 0.000 1.429 197 Y CB -0.188 38.290 38.460 0.031 0.000 1.491 197 Y HN -0.179 nan 8.280 nan 0.000 0.444 198 I N 0.298 120.742 120.570 -0.210 0.000 2.113 198 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 198 I C 2.341 178.248 176.117 -0.350 0.000 1.064 198 I CA 1.622 62.686 61.300 -0.394 0.000 1.320 198 I CB -1.688 36.074 38.000 -0.398 0.000 1.028 198 I HN 0.145 nan 8.210 nan 0.000 0.406 199 V N 1.637 121.423 119.914 -0.212 0.000 2.261 199 V HA -0.164 3.956 4.120 -0.001 0.000 0.246 199 V C -0.021 176.002 176.094 -0.118 0.000 1.047 199 V CA 2.218 64.430 62.300 -0.147 0.000 1.015 199 V CB -1.901 29.875 31.823 -0.077 0.000 0.642 199 V HN 0.266 nan 8.190 nan 0.000 0.446 200 P HA -0.155 nan 4.420 nan 0.000 0.215 200 P C 1.984 179.219 177.300 -0.109 0.000 1.153 200 P CA 1.628 64.690 63.100 -0.064 0.000 0.853 200 P CB -0.174 31.521 31.700 -0.008 0.000 0.788 201 C N -1.493 117.695 119.300 -0.186 0.000 2.453 201 C HA -0.088 4.372 4.460 -0.001 0.000 0.277 201 C C 2.531 177.412 174.990 -0.182 0.000 1.262 201 C CA 0.837 59.741 59.018 -0.191 0.000 1.718 201 C CB -1.793 25.655 27.740 -0.486 0.000 2.031 201 C HN 0.110 nan 8.230 nan 0.000 0.480 202 M N 1.372 120.814 119.600 -0.263 0.000 2.080 202 M HA -0.094 4.386 4.480 -0.001 0.000 0.260 202 M C 1.558 177.767 176.300 -0.151 0.000 1.068 202 M CA 1.642 56.746 55.300 -0.327 0.000 1.109 202 M CB -1.604 30.728 32.600 -0.448 0.000 1.342 202 M HN 0.459 nan 8.290 nan 0.000 0.405 203 N N 0.013 118.701 118.700 -0.021 0.000 2.571 203 N HA -0.085 4.654 4.740 -0.001 0.000 0.189 203 N C 1.505 177.030 175.510 0.026 0.000 1.154 203 N CA 0.674 53.795 53.050 0.117 0.000 0.907 203 N CB 0.059 38.591 38.487 0.075 0.000 0.977 203 N HN 0.482 nan 8.380 nan 0.000 0.449 204 K N -0.635 119.695 120.400 -0.116 0.000 2.344 204 K HA 0.104 4.423 4.320 -0.001 0.000 0.200 204 K C 0.837 177.213 176.600 -0.373 0.000 1.132 204 K CA 0.320 56.429 56.287 -0.296 0.000 0.935 204 K CB 0.385 32.583 32.500 -0.505 0.000 1.089 204 K HN 0.122 nan 8.250 nan 0.000 0.496 205 H N -1.476 117.599 119.070 0.009 0.000 2.874 205 H HA 0.241 4.797 4.556 -0.001 0.000 0.264 205 H C 0.961 176.284 175.328 -0.009 0.000 1.007 205 H CA 0.739 56.792 56.048 0.008 0.000 1.207 205 H CB 1.520 31.268 29.762 -0.024 0.000 1.487 205 H HN 0.493 nan 8.280 nan 0.000 0.505 206 G N 1.692 110.476 108.800 -0.026 0.000 2.175 206 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.265 206 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.265 206 G C 0.213 174.877 174.900 -0.392 0.000 0.979 206 G CA 0.726 45.590 45.100 -0.395 0.000 0.663 206 G HN 0.382 nan 8.290 nan 0.000 0.533 207 I N -0.908 119.577 120.570 -0.141 0.000 2.722 207 I HA 0.578 4.747 4.170 -0.001 0.000 0.295 207 I C -0.481 175.607 176.117 -0.047 0.000 1.161 207 I CA -1.028 60.239 61.300 -0.056 0.000 1.032 207 I CB 2.417 40.405 38.000 -0.020 0.000 1.244 207 I HN 0.182 nan 8.210 nan 0.000 0.421 208 C N 6.072 125.367 119.300 -0.007 0.000 2.716 208 C HA 0.651 5.111 4.460 -0.001 0.000 0.366 208 C C -0.974 174.069 174.990 0.089 0.000 1.073 208 C CA -0.199 58.798 59.018 -0.034 0.000 1.260 208 C CB 0.803 28.440 27.740 -0.173 0.000 1.755 208 C HN 0.565 nan 8.230 nan 0.000 0.475 209 V N 6.397 126.389 119.914 0.130 0.000 2.435 209 V HA 0.621 4.740 4.120 -0.001 0.000 0.290 209 V C -0.188 176.080 176.094 0.289 0.000 1.030 209 V CA -0.343 62.052 62.300 0.158 0.000 0.881 209 V CB 1.699 33.582 31.823 0.101 0.000 0.983 209 V HN 0.701 nan 8.190 nan 0.000 0.445 210 V N 4.466 124.509 119.914 0.216 0.000 2.443 210 V HA 0.412 4.532 4.120 -0.001 0.000 0.293 210 V C -0.412 175.782 176.094 0.167 0.000 1.021 210 V CA -0.748 61.704 62.300 0.252 0.000 0.848 210 V CB 1.707 33.710 31.823 0.300 0.000 0.998 210 V HN 0.846 nan 8.190 nan 0.000 0.424 211 D N 3.315 123.795 120.400 0.134 0.000 2.312 211 D HA 0.213 4.853 4.640 -0.001 0.000 0.248 211 D C -0.136 176.251 176.300 0.144 0.000 1.086 211 D CA -0.102 53.966 54.000 0.115 0.000 0.948 211 D CB 0.977 41.822 40.800 0.076 0.000 1.162 211 D HN 0.661 nan 8.370 nan 0.000 0.446 212 D N 0.902 121.383 120.400 0.135 0.000 2.802 212 D HA -0.248 4.392 4.640 -0.001 0.000 0.229 212 D C 0.672 177.077 176.300 0.176 0.000 1.203 212 D CA 0.321 54.400 54.000 0.132 0.000 0.712 212 D CB -1.115 39.745 40.800 0.101 0.000 0.973 212 D HN 0.365 nan 8.370 nan 0.000 0.407 213 F N 0.457 120.451 119.950 0.073 0.000 2.074 213 F HA -0.042 4.485 4.527 -0.001 0.000 0.293 213 F C 1.948 177.766 175.800 0.030 0.000 1.116 213 F CA 1.306 59.349 58.000 0.072 0.000 1.212 213 F CB -0.125 38.939 39.000 0.107 0.000 0.998 213 F HN 0.173 nan 8.300 nan 0.000 0.471 214 L N -0.686 120.433 121.223 -0.173 0.000 2.463 214 L HA 0.361 4.701 4.340 -0.001 0.000 0.219 214 L C 0.752 177.550 176.870 -0.119 0.000 1.088 214 L CA 0.346 54.998 54.840 -0.314 0.000 0.849 214 L CB -0.509 41.391 42.059 -0.264 0.000 1.012 214 L HN 0.379 nan 8.230 nan 0.000 0.468 215 G N 0.345 109.136 108.800 -0.014 0.000 2.587 215 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.686 215 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.686 215 G C -0.000 174.972 174.900 0.121 0.000 1.236 215 G CA -0.079 45.045 45.100 0.042 0.000 0.820 215 G HN -0.010 nan 8.290 nan 0.000 0.645 216 K N -0.032 120.482 120.400 0.190 0.000 1.987 216 K HA -0.161 4.158 4.320 -0.001 0.000 0.216 216 K C 2.246 178.999 176.600 0.255 0.000 1.051 216 K CA 2.195 58.670 56.287 0.312 0.000 0.942 216 K CB -0.276 32.348 32.500 0.207 0.000 0.722 216 K HN 0.645 nan 8.250 nan 0.000 0.444 217 E N -0.441 119.844 120.200 0.142 0.000 2.086 217 E HA -0.233 4.116 4.350 -0.001 0.000 0.200 217 E C 1.740 178.408 176.600 0.113 0.000 1.012 217 E CA 2.340 58.804 56.400 0.108 0.000 0.812 217 E CB -0.106 29.630 29.700 0.061 0.000 0.743 217 E HN 0.602 nan 8.360 nan 0.000 0.453 218 T N -1.716 112.888 114.554 0.085 0.000 2.737 218 T HA -0.068 4.282 4.350 -0.001 0.000 0.265 218 T C 2.007 176.769 174.700 0.103 0.000 1.038 218 T CA 1.091 63.222 62.100 0.053 0.000 1.144 218 T CB -1.078 67.782 68.868 -0.014 0.000 0.866 218 T HN 0.290 nan 8.240 nan 0.000 0.434 219 G N 1.344 110.229 108.800 0.141 0.000 2.491 219 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.218 219 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.218 219 G C 1.624 176.748 174.900 0.373 0.000 1.180 219 G CA 1.234 46.408 45.100 0.124 0.000 0.774 219 G HN 0.557 nan 8.290 nan 0.000 0.562 220 Q N -0.420 119.694 119.800 0.524 0.000 2.135 220 Q HA -0.128 4.211 4.340 -0.001 0.000 0.204 220 Q C 2.575 178.694 176.000 0.199 0.000 0.981 220 Q CA 1.725 57.737 55.803 0.348 0.000 0.856 220 Q CB -0.363 28.495 28.738 0.200 0.000 0.902 220 Q HN 0.454 nan 8.270 nan 0.000 0.425 221 Q N -0.081 119.810 119.800 0.151 0.000 2.050 221 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 221 Q C 2.171 178.220 176.000 0.081 0.000 0.980 221 Q CA 1.680 57.537 55.803 0.090 0.000 0.840 221 Q CB -0.295 28.479 28.738 0.061 0.000 0.898 221 Q HN 0.554 nan 8.270 nan 0.000 0.424 222 I N -0.211 120.418 120.570 0.099 0.000 2.179 222 I HA -0.240 3.930 4.170 -0.001 0.000 0.242 222 I C 2.327 178.492 176.117 0.080 0.000 1.088 222 I CA 1.242 62.594 61.300 0.086 0.000 1.357 222 I CB -0.701 37.382 38.000 0.138 0.000 1.051 222 I HN 0.246 nan 8.210 nan 0.000 0.409 223 G N 0.539 109.420 108.800 0.135 0.000 2.476 223 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.218 223 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.218 223 G C 1.322 176.228 174.900 0.010 0.000 1.164 223 G CA 1.282 46.438 45.100 0.094 0.000 0.768 223 G HN 0.320 nan 8.290 nan 0.000 0.560 224 D N 0.548 120.976 120.400 0.047 0.000 2.117 224 D HA -0.066 4.573 4.640 -0.001 0.000 0.197 224 D C 2.423 178.727 176.300 0.007 0.000 0.987 224 D CA 0.998 55.013 54.000 0.025 0.000 0.829 224 D CB -0.219 40.605 40.800 0.039 0.000 0.961 224 D HN 0.482 nan 8.370 nan 0.000 0.460 225 E N 0.435 120.642 120.200 0.012 0.000 2.051 225 E HA -0.117 4.233 4.350 -0.001 0.000 0.192 225 E C 2.387 178.991 176.600 0.007 0.000 0.991 225 E CA 0.568 56.976 56.400 0.013 0.000 0.799 225 E CB 0.067 29.774 29.700 0.012 0.000 0.748 225 E HN 0.047 nan 8.360 nan 0.000 0.449 226 V N 1.488 121.379 119.914 -0.039 0.000 2.252 226 V HA -0.316 3.803 4.120 -0.001 0.000 0.249 226 V C 2.291 178.339 176.094 -0.077 0.000 1.056 226 V CA 2.001 64.256 62.300 -0.075 0.000 1.022 226 V CB -0.537 31.135 31.823 -0.252 0.000 0.641 226 V HN 0.237 nan 8.190 nan 0.000 0.445 227 R N -0.003 120.382 120.500 -0.191 0.000 2.105 227 R HA -0.148 4.192 4.340 -0.001 0.000 0.239 227 R C 2.408 178.748 176.300 0.067 0.000 1.135 227 R CA 1.455 57.515 56.100 -0.066 0.000 0.967 227 R CB -0.627 29.652 30.300 -0.034 0.000 0.861 227 R HN 0.565 nan 8.270 nan 0.000 0.442 228 A N 1.364 124.218 122.820 0.057 0.000 1.902 228 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 228 A C 2.201 179.869 177.584 0.140 0.000 1.181 228 A CA 1.087 53.171 52.037 0.078 0.000 0.623 228 A CB -0.505 18.527 19.000 0.054 0.000 0.818 228 A HN 0.173 nan 8.150 nan 0.000 0.443 229 L N -1.608 119.729 121.223 0.189 0.000 2.079 229 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 229 L C 2.578 179.733 176.870 0.475 0.000 1.081 229 L CA 1.866 56.873 54.840 0.278 0.000 0.752 229 L CB -0.626 41.585 42.059 0.252 0.000 0.896 229 L HN 0.662 nan 8.230 nan 0.000 0.433 230 H N -0.369 118.896 119.070 0.324 0.000 2.326 230 H HA -0.184 4.372 4.556 -0.001 0.000 0.301 230 H C 1.845 177.218 175.328 0.075 0.000 1.081 230 H CA 1.441 57.523 56.048 0.057 0.000 1.334 230 H CB 0.366 30.023 29.762 -0.175 0.000 1.385 230 H HN 0.274 nan 8.280 nan 0.000 0.504 231 D N -0.429 120.086 120.400 0.191 0.000 2.097 231 D HA -0.150 4.490 4.640 -0.001 0.000 0.195 231 D C 2.372 178.740 176.300 0.114 0.000 0.989 231 D CA 2.026 56.075 54.000 0.082 0.000 0.827 231 D CB -0.728 40.096 40.800 0.040 0.000 0.966 231 D HN 0.572 nan 8.370 nan 0.000 0.456 232 T N -2.333 112.301 114.554 0.133 0.000 2.881 232 T HA 0.053 4.402 4.350 -0.001 0.000 0.270 232 T C 1.613 176.391 174.700 0.130 0.000 1.068 232 T CA 1.317 63.485 62.100 0.112 0.000 1.131 232 T CB -0.266 68.663 68.868 0.102 0.000 0.871 232 T HN 0.295 nan 8.240 nan 0.000 0.479 233 G N 0.112 109.029 108.800 0.194 0.000 2.288 233 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.205 233 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.205 233 G C 0.513 175.523 174.900 0.183 0.000 1.071 233 G CA 0.131 45.347 45.100 0.194 0.000 0.788 233 G HN 0.503 nan 8.290 nan 0.000 0.491 234 K N -1.125 119.411 120.400 0.227 0.000 2.379 234 K HA 0.420 4.739 4.320 -0.001 0.000 0.194 234 K C 0.938 177.564 176.600 0.044 0.000 1.031 234 K CA 0.265 56.614 56.287 0.103 0.000 1.037 234 K CB 0.025 32.541 32.500 0.026 0.000 0.824 234 K HN 0.470 nan 8.250 nan 0.000 0.516 235 F N 1.508 121.451 119.950 -0.011 0.000 2.368 235 F HA 0.291 4.817 4.527 -0.001 0.000 0.315 235 F C 1.716 177.496 175.800 -0.033 0.000 1.145 235 F CA -0.770 57.195 58.000 -0.059 0.000 1.095 235 F CB 0.405 39.311 39.000 -0.156 0.000 1.286 235 F HN 0.008 nan 8.300 nan 0.000 0.530 236 T N -2.635 112.007 114.554 0.147 0.000 2.771 236 T HA 0.159 4.509 4.350 -0.001 0.000 0.290 236 T C 0.482 175.229 174.700 0.079 0.000 1.005 236 T CA -0.656 61.496 62.100 0.087 0.000 0.944 236 T CB 0.586 69.487 68.868 0.055 0.000 1.147 236 T HN 0.426 nan 8.240 nan 0.000 0.534 237 D N 0.267 120.697 120.400 0.050 0.000 2.317 237 D HA 0.286 4.926 4.640 -0.001 0.000 0.211 237 D C 1.127 177.432 176.300 0.009 0.000 0.966 237 D CA 1.342 55.362 54.000 0.034 0.000 0.876 237 D CB -0.442 40.375 40.800 0.029 0.000 0.927 237 D HN 1.071 nan 8.370 nan 0.000 0.519 238 G N 0.888 109.689 108.800 0.002 0.000 2.640 238 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.686 238 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.686 238 G C -0.615 174.270 174.900 -0.026 0.000 1.229 238 G CA -0.842 44.239 45.100 -0.030 0.000 0.796 238 G HN 0.157 nan 8.290 nan 0.000 0.654 239 Q N -0.053 119.723 119.800 -0.041 0.000 2.269 239 Q HA 0.241 4.581 4.340 -0.001 0.000 0.300 239 Q C 0.533 176.509 176.000 -0.040 0.000 1.070 239 Q CA -0.448 55.333 55.803 -0.037 0.000 0.957 239 Q CB 0.422 29.126 28.738 -0.056 0.000 1.131 239 Q HN 0.853 nan 8.270 nan 0.000 0.377 240 L N 5.583 126.787 121.223 -0.030 0.000 2.477 240 L HA -0.038 4.302 4.340 -0.001 0.000 0.272 240 L C 0.292 177.137 176.870 -0.040 0.000 1.157 240 L CA 0.607 55.430 54.840 -0.027 0.000 0.889 240 L CB 1.105 43.153 42.059 -0.018 0.000 1.158 240 L HN 0.732 nan 8.230 nan 0.000 0.473 241 V N 2.573 122.466 119.914 -0.035 0.000 3.125 241 V HA 0.152 4.272 4.120 -0.001 0.000 0.249 241 V C 1.158 177.235 176.094 -0.028 0.000 1.113 241 V CA 0.654 62.931 62.300 -0.039 0.000 1.106 241 V CB -0.142 31.664 31.823 -0.029 0.000 0.768 241 V HN 0.789 nan 8.190 nan 0.000 0.468 249 K N 1.540 121.944 120.400 0.006 0.000 3.974 249 K HA -0.168 4.152 4.320 -0.001 0.000 0.280 249 K C -0.351 176.253 176.600 0.006 0.000 0.949 249 K CA 1.345 57.636 56.287 0.007 0.000 0.817 249 K CB -2.295 30.210 32.500 0.008 0.000 1.535 249 K HN 0.785 nan 8.250 nan 0.000 0.444 250 D N 0.141 120.544 120.400 0.005 0.000 2.414 250 D HA 0.518 5.158 4.640 -0.001 0.000 0.251 250 D C 1.127 177.429 176.300 0.004 0.000 1.252 250 D CA -0.095 53.907 54.000 0.003 0.000 0.999 250 D CB 0.401 41.201 40.800 0.000 0.000 1.093 250 D HN 0.496 nan 8.370 nan 0.000 0.515 251 I N 0.162 120.733 120.570 0.001 0.000 2.362 251 I HA 0.350 4.519 4.170 -0.001 0.000 0.289 251 I C 0.070 176.184 176.117 -0.005 0.000 0.994 251 I CA -0.707 60.594 61.300 0.002 0.000 1.158 251 I CB 1.135 39.138 38.000 0.005 0.000 1.315 251 I HN 0.018 nan 8.210 nan 0.000 0.451 252 R N 3.518 124.015 120.500 -0.006 0.000 2.604 252 R HA 0.639 4.978 4.340 -0.001 0.000 0.287 252 R C 0.449 176.734 176.300 -0.025 0.000 0.970 252 R CA -0.514 55.576 56.100 -0.016 0.000 0.946 252 R CB 2.100 32.394 30.300 -0.011 0.000 1.127 252 R HN 0.816 nan 8.270 nan 0.000 0.473 253 G N 0.761 109.535 108.800 -0.044 0.000 3.365 253 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.185 253 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.185 253 G C -0.590 174.221 174.900 -0.149 0.000 1.565 253 G CA -0.421 44.642 45.100 -0.060 0.000 0.984 253 G HN 0.761 nan 8.290 nan 0.000 0.604 254 D N 1.020 121.244 120.400 -0.294 0.000 2.533 254 D HA 0.060 4.699 4.640 -0.001 0.000 0.236 254 D C -0.494 175.658 176.300 -0.247 0.000 1.137 254 D CA 0.608 54.283 54.000 -0.541 0.000 0.867 254 D CB 0.862 41.155 40.800 -0.844 0.000 1.170 254 D HN 0.187 nan 8.370 nan 0.000 0.474 255 K N 2.364 122.651 120.400 -0.188 0.000 2.156 255 K HA 0.626 4.945 4.320 -0.001 0.000 0.254 255 K C 0.136 176.789 176.600 0.088 0.000 0.950 255 K CA -0.880 55.399 56.287 -0.013 0.000 0.849 255 K CB 1.953 34.459 32.500 0.010 0.000 1.100 255 K HN 0.562 nan 8.250 nan 0.000 0.434 256 I N -2.469 118.122 120.570 0.035 0.000 3.174 256 I HA 0.667 4.837 4.170 -0.001 0.000 0.313 256 I C -0.858 175.054 176.117 -0.342 0.000 1.155 256 I CA -0.761 60.445 61.300 -0.157 0.000 0.977 256 I CB 2.601 40.450 38.000 -0.251 0.000 1.248 256 I HN 0.526 nan 8.210 nan 0.000 0.453 257 T N 1.567 115.771 114.554 -0.584 0.000 3.097 257 T HA 0.448 4.798 4.350 -0.001 0.000 0.332 257 T C -2.328 172.078 174.700 -0.490 0.000 1.269 257 T CA -0.253 61.543 62.100 -0.508 0.000 1.076 257 T CB 0.765 69.189 68.868 -0.740 0.000 1.209 257 T HN 0.600 nan 8.240 nan 0.000 0.474 258 W N 4.902 126.112 121.300 -0.151 0.000 2.351 258 W HA 0.662 5.322 4.660 -0.000 0.000 0.311 258 W C -0.061 176.395 176.519 -0.104 0.000 1.168 258 W CA -0.916 56.370 57.345 -0.098 0.000 1.200 258 W CB 0.835 30.264 29.460 -0.053 0.000 1.221 258 W HN 0.369 nan 8.180 nan 0.000 0.519 259 I N 3.186 123.809 120.570 0.088 0.000 2.410 259 I HA 0.055 4.225 4.170 -0.001 0.000 0.286 259 I C 1.045 177.198 176.117 0.060 0.000 1.009 259 I CA -0.906 60.411 61.300 0.029 0.000 1.111 259 I CB 1.473 39.444 38.000 -0.048 0.000 1.262 259 I HN 0.675 nan 8.210 nan 0.000 0.443 260 E N 4.681 124.912 120.200 0.053 0.000 2.152 260 E HA -0.020 4.329 4.350 -0.001 0.000 0.192 260 E C 1.407 178.019 176.600 0.020 0.000 0.983 260 E CA 1.371 57.796 56.400 0.042 0.000 0.818 260 E CB 0.321 30.038 29.700 0.028 0.000 0.758 260 E HN 0.992 nan 8.360 nan 0.000 0.467 261 G N -0.749 108.055 108.800 0.008 0.000 2.255 261 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.196 261 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.196 261 G C 0.983 175.882 174.900 -0.002 0.000 0.998 261 G CA 0.271 45.370 45.100 -0.002 0.000 0.656 261 G HN 0.104 nan 8.290 nan 0.000 0.490 262 K N 0.168 120.569 120.400 0.002 0.000 2.438 262 K HA 0.424 4.744 4.320 -0.001 0.000 0.205 262 K C 0.381 176.983 176.600 0.003 0.000 1.033 262 K CA 0.185 56.473 56.287 0.002 0.000 1.089 262 K CB 1.076 33.578 32.500 0.003 0.000 0.857 262 K HN 0.606 nan 8.250 nan 0.000 0.522 263 E N 2.647 122.849 120.200 0.003 0.000 2.392 263 E HA 0.107 4.457 4.350 -0.001 0.000 0.264 263 E C -2.414 174.189 176.600 0.004 0.000 1.024 263 E CA -1.989 54.414 56.400 0.004 0.000 0.903 263 E CB 0.231 29.932 29.700 0.003 0.000 0.963 263 E HN 0.110 nan 8.360 nan 0.000 0.432 264 P HA 0.025 nan 4.420 nan 0.000 0.265 264 P C 0.329 177.635 177.300 0.010 0.000 1.222 264 P CA 0.459 63.564 63.100 0.008 0.000 0.767 264 P CB 0.687 32.393 31.700 0.010 0.000 0.801 265 G N 2.360 111.165 108.800 0.010 0.000 2.163 265 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.213 265 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.213 265 G C 0.277 175.182 174.900 0.009 0.000 0.991 265 G CA -0.093 45.015 45.100 0.013 0.000 0.653 265 G HN 0.560 nan 8.290 nan 0.000 0.518 266 C N 0.669 119.970 119.300 0.003 0.000 2.859 266 C HA 0.470 4.929 4.460 -0.001 0.000 0.256 266 C C 1.759 176.744 174.990 -0.008 0.000 1.660 266 C CA -0.306 58.709 59.018 -0.004 0.000 1.755 266 C CB 0.125 27.858 27.740 -0.011 0.000 3.127 266 C HN 0.454 nan 8.230 nan 0.000 0.494 267 E N 1.662 121.859 120.200 -0.004 0.000 2.058 267 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 267 E C 2.083 178.674 176.600 -0.015 0.000 0.997 267 E CA 2.054 58.450 56.400 -0.007 0.000 0.801 267 E CB -0.411 29.287 29.700 -0.004 0.000 0.746 267 E HN 0.596 nan 8.360 nan 0.000 0.450 268 T N 0.430 114.976 114.554 -0.014 0.000 2.821 268 T HA -0.055 4.294 4.350 -0.001 0.000 0.267 268 T C 2.048 176.723 174.700 -0.042 0.000 1.046 268 T CA 0.913 62.999 62.100 -0.024 0.000 1.139 268 T CB -0.230 68.633 68.868 -0.008 0.000 0.871 268 T HN 0.058 nan 8.240 nan 0.000 0.454 269 I N 1.547 122.098 120.570 -0.033 0.000 2.252 269 I HA -0.057 4.113 4.170 -0.001 0.000 0.245 269 I C 2.940 179.026 176.117 -0.051 0.000 1.102 269 I CA 1.259 62.531 61.300 -0.047 0.000 1.385 269 I CB -0.639 37.340 38.000 -0.035 0.000 1.064 269 I HN 0.338 nan 8.210 nan 0.000 0.414 270 G N 0.630 109.410 108.800 -0.033 0.000 2.448 270 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.219 270 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.219 270 G C 1.735 176.618 174.900 -0.029 0.000 1.127 270 G CA 0.481 45.566 45.100 -0.025 0.000 0.766 270 G HN 0.351 nan 8.290 nan 0.000 0.552 271 L N -0.206 120.994 121.223 -0.038 0.000 2.109 271 L HA 0.145 4.484 4.340 -0.001 0.000 0.207 271 L C 2.545 179.380 176.870 -0.058 0.000 1.086 271 L CA 0.881 55.695 54.840 -0.043 0.000 0.760 271 L CB -0.120 41.910 42.059 -0.049 0.000 0.910 271 L HN 0.243 nan 8.230 nan 0.000 0.437 272 L N -0.313 120.855 121.223 -0.092 0.000 2.056 272 L HA -0.184 4.156 4.340 -0.001 0.000 0.207 272 L C 2.291 179.127 176.870 -0.058 0.000 1.078 272 L CA 1.838 56.601 54.840 -0.128 0.000 0.749 272 L CB -0.387 41.508 42.059 -0.272 0.000 0.901 272 L HN 0.258 nan 8.230 nan 0.000 0.433 273 M N -0.998 118.569 119.600 -0.055 0.000 2.067 273 M HA -0.211 4.269 4.480 -0.001 0.000 0.260 273 M C 2.338 178.654 176.300 0.027 0.000 1.069 273 M CA 2.098 57.385 55.300 -0.023 0.000 1.117 273 M CB -0.463 32.121 32.600 -0.028 0.000 1.334 273 M HN 0.253 nan 8.290 nan 0.000 0.407 274 S N 0.067 115.777 115.700 0.017 0.000 2.399 274 S HA -0.103 4.367 4.470 -0.001 0.000 0.231 274 S C 1.964 176.591 174.600 0.046 0.000 1.022 274 S CA 1.532 59.749 58.200 0.029 0.000 0.983 274 S CB -0.219 62.987 63.200 0.010 0.000 0.803 274 S HN 0.436 nan 8.310 nan 0.000 0.480 275 S N 1.228 116.959 115.700 0.053 0.000 2.406 275 S HA 0.086 4.555 4.470 -0.001 0.000 0.228 275 S C 1.792 176.528 174.600 0.225 0.000 1.020 275 S CA 0.802 59.066 58.200 0.108 0.000 0.965 275 S CB -0.229 63.010 63.200 0.064 0.000 0.798 275 S HN 0.425 nan 8.310 nan 0.000 0.488 276 M N 1.348 121.057 119.600 0.182 0.000 2.156 276 M HA -0.082 4.397 4.480 -0.001 0.000 0.264 276 M C 1.458 177.861 176.300 0.173 0.000 1.067 276 M CA 1.170 56.576 55.300 0.177 0.000 1.131 276 M CB -0.351 32.322 32.600 0.122 0.000 1.368 276 M HN 0.099 nan 8.290 nan 0.000 0.416 277 D N 0.503 121.002 120.400 0.164 0.000 2.178 277 D HA -0.156 4.483 4.640 -0.001 0.000 0.201 277 D C 1.555 177.840 176.300 -0.025 0.000 0.980 277 D CA 1.113 55.186 54.000 0.122 0.000 0.842 277 D CB -0.396 40.485 40.800 0.134 0.000 0.948 277 D HN 0.300 nan 8.370 nan 0.000 0.472 278 D N 0.345 120.727 120.400 -0.029 0.000 2.097 278 D HA -0.090 4.549 4.640 -0.001 0.000 0.195 278 D C 2.412 178.545 176.300 -0.278 0.000 0.989 278 D CA 0.343 54.239 54.000 -0.173 0.000 0.827 278 D CB -0.246 40.522 40.800 -0.052 0.000 0.966 278 D HN 0.213 nan 8.370 nan 0.000 0.456 279 L N 0.682 121.899 121.223 -0.010 0.000 1.989 279 L HA -0.196 4.143 4.340 -0.001 0.000 0.211 279 L C 2.511 179.318 176.870 -0.104 0.000 1.071 279 L CA 0.733 55.609 54.840 0.061 0.000 0.749 279 L CB -0.293 41.878 42.059 0.186 0.000 0.890 279 L HN 0.076 nan 8.230 nan 0.000 0.431 280 I N -0.219 120.234 120.570 -0.196 0.000 2.208 280 I HA -0.336 3.834 4.170 -0.001 0.000 0.245 280 I C 2.683 178.666 176.117 -0.224 0.000 1.097 280 I CA 1.468 62.572 61.300 -0.326 0.000 1.363 280 I CB -1.103 36.510 38.000 -0.646 0.000 1.051 280 I HN 0.340 nan 8.210 nan 0.000 0.413 281 R N -0.005 120.360 120.500 -0.226 0.000 2.096 281 R HA -0.219 4.121 4.340 -0.001 0.000 0.240 281 R C 2.394 178.604 176.300 -0.150 0.000 1.139 281 R CA 1.605 57.585 56.100 -0.201 0.000 0.952 281 R CB -0.211 29.931 30.300 -0.263 0.000 0.854 281 R HN 0.436 nan 8.270 nan 0.000 0.436 282 H N -0.965 118.084 119.070 -0.035 0.000 2.457 282 H HA -0.054 4.502 4.556 -0.001 0.000 0.294 282 H C 1.730 177.029 175.328 -0.048 0.000 1.064 282 H CA 1.129 57.160 56.048 -0.029 0.000 1.330 282 H CB -0.324 29.428 29.762 -0.016 0.000 1.395 282 H HN 0.323 nan 8.280 nan 0.000 0.541 283 C N 1.260 120.568 119.300 0.012 0.000 2.551 283 C HA 0.129 4.589 4.460 -0.001 0.000 0.284 283 C C 1.533 176.508 174.990 -0.026 0.000 1.329 283 C CA -0.040 58.954 59.018 -0.041 0.000 1.683 283 C CB -2.562 25.093 27.740 -0.142 0.000 1.730 283 C HN 0.578 nan 8.230 nan 0.000 0.591 284 N N 0.893 119.589 118.700 -0.007 0.000 2.142 284 N HA 0.313 5.052 4.740 -0.001 0.000 0.282 284 N C 1.404 176.923 175.510 0.015 0.000 1.342 284 N CA 1.164 54.216 53.050 0.003 0.000 0.831 284 N CB -0.624 nan 38.487 nan 0.000 1.083 284 N HN 1.242 nan 8.380 nan 0.000 0.492 285 G N -0.973 107.843 108.800 0.026 0.000 2.212 285 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.267 285 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.267 285 G C 1.228 176.140 174.900 0.021 0.000 1.002 285 G CA 1.747 46.866 45.100 0.031 0.000 0.729 285 G HN 1.608 nan 8.290 nan 0.000 0.517 286 K N -0.752 119.659 120.400 0.019 0.000 2.276 286 K HA 0.645 4.965 4.320 -0.001 0.000 0.198 286 K C 1.158 177.779 176.600 0.034 0.000 1.052 286 K CA 0.970 57.264 56.287 0.011 0.000 0.984 286 K CB 0.094 32.589 32.500 -0.008 0.000 0.836 286 K HN 0.587 nan 8.250 nan 0.000 0.490 287 L N 1.534 122.802 121.223 0.076 0.000 2.325 287 L HA 0.433 4.772 4.340 -0.001 0.000 0.284 287 L C 1.347 178.345 176.870 0.213 0.000 1.089 287 L CA 0.149 55.113 54.840 0.207 0.000 0.836 287 L CB 0.263 42.483 42.059 0.267 0.000 1.184 287 L HN 0.733 nan 8.230 nan 0.000 0.444 288 G N 3.001 111.873 108.800 0.121 0.000 2.591 288 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.278 288 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.278 288 G C 0.681 175.430 174.900 -0.252 0.000 1.293 288 G CA 0.150 45.123 45.100 -0.212 0.000 0.930 288 G HN 0.600 nan 8.290 nan 0.000 0.562 289 S N -0.235 115.183 115.700 -0.470 0.000 2.558 289 S HA 0.222 4.692 4.470 -0.001 0.000 0.217 289 S C 0.897 175.408 174.600 -0.148 0.000 0.975 289 S CA 0.307 58.351 58.200 -0.261 0.000 0.912 289 S CB -0.041 63.003 63.200 -0.259 0.000 0.776 289 S HN 0.450 nan 8.310 nan 0.000 0.526 290 Y N 2.261 122.550 120.300 -0.018 0.000 2.709 290 Y HA 0.030 4.580 4.550 -0.001 0.000 0.348 290 Y C 0.892 176.807 175.900 0.025 0.000 1.267 290 Y CA 0.149 58.254 58.100 0.008 0.000 1.486 290 Y CB 0.333 38.809 38.460 0.027 0.000 1.356 290 Y HN -0.025 nan 8.280 nan 0.000 0.639 291 K N 3.591 124.127 120.400 0.227 0.000 2.701 291 K HA 0.349 4.668 4.320 -0.001 0.000 0.212 291 K C -1.410 175.268 176.600 0.130 0.000 1.035 291 K CA -0.280 56.088 56.287 0.134 0.000 1.048 291 K CB 0.115 32.671 32.500 0.093 0.000 1.234 291 K HN 0.611 nan 8.250 nan 0.000 0.540 292 I N 4.870 125.515 120.570 0.126 0.000 2.680 292 I HA -0.103 4.067 4.170 -0.001 0.000 0.286 292 I C 1.245 177.440 176.117 0.130 0.000 1.144 292 I CA 0.060 61.442 61.300 0.136 0.000 1.370 292 I CB 0.108 38.164 38.000 0.093 0.000 1.420 292 I HN 0.649 nan 8.210 nan 0.000 0.540 293 N N 5.217 124.007 118.700 0.150 0.000 2.220 293 N HA 0.154 4.894 4.740 -0.001 0.000 0.195 293 N C 0.317 175.914 175.510 0.144 0.000 1.123 293 N CA 0.045 53.164 53.050 0.115 0.000 0.874 293 N CB 1.307 39.838 38.487 0.073 0.000 0.995 293 N HN 0.607 nan 8.380 nan 0.000 0.498 294 G N 0.080 109.028 108.800 0.247 0.000 2.606 294 G HA2 0.621 4.580 3.960 -0.001 0.000 0.300 294 G HA3 0.621 4.580 3.960 -0.001 0.000 0.300 294 G C -1.662 173.521 174.900 0.473 0.000 1.360 294 G CA -0.914 44.364 45.100 0.297 0.000 0.783 294 G HN 0.470 nan 8.290 nan 0.000 0.484 295 R N -2.037 118.715 120.500 0.420 0.000 2.747 295 R HA 0.776 5.115 4.340 -0.001 0.000 0.272 295 R C -0.154 176.296 176.300 0.251 0.000 1.032 295 R CA -0.336 55.855 56.100 0.152 0.000 0.896 295 R CB 0.830 30.963 30.300 -0.279 0.000 1.253 295 R HN 0.877 nan 8.270 nan 0.000 0.461 296 T N -1.360 113.231 114.554 0.061 0.000 2.849 296 T HA 0.424 4.774 4.350 -0.001 0.000 0.276 296 T C 0.068 174.851 174.700 0.139 0.000 0.971 296 T CA -0.856 61.363 62.100 0.199 0.000 0.949 296 T CB 0.801 69.837 68.868 0.279 0.000 1.093 296 T HN 0.552 nan 8.240 nan 0.000 0.545 297 K N -0.029 120.496 120.400 0.208 0.000 2.140 297 K HA 0.581 4.900 4.320 -0.001 0.000 0.237 297 K C 0.124 176.878 176.600 0.257 0.000 1.045 297 K CA -0.729 55.684 56.287 0.209 0.000 0.896 297 K CB 0.234 32.890 32.500 0.259 0.000 1.122 297 K HN 0.781 nan 8.250 nan 0.000 0.503 298 A N 1.422 124.317 122.820 0.125 0.000 2.366 298 A HA 0.255 4.574 4.320 -0.001 0.000 0.272 298 A C -0.434 177.065 177.584 -0.142 0.000 1.135 298 A CA -0.325 51.689 52.037 -0.037 0.000 0.804 298 A CB -0.010 18.938 19.000 -0.087 0.000 1.064 298 A HN 0.714 nan 8.150 nan 0.000 0.499 299 M N 4.389 123.771 119.600 -0.364 0.000 2.088 299 M HA 0.458 4.938 4.480 -0.001 0.000 0.346 299 M C -1.512 174.517 176.300 -0.452 0.000 1.111 299 M CA -0.422 54.464 55.300 -0.690 0.000 1.017 299 M CB 0.754 32.860 32.600 -0.824 0.000 1.568 299 M HN 0.369 nan 8.290 nan 0.000 0.445 300 V N 5.112 124.775 119.914 -0.418 0.000 2.383 300 V HA 0.676 4.795 4.120 -0.001 0.000 0.275 300 V C 0.169 176.189 176.094 -0.124 0.000 1.036 300 V CA -0.597 61.569 62.300 -0.223 0.000 0.889 300 V CB 0.792 32.473 31.823 -0.237 0.000 0.985 300 V HN 0.930 nan 8.190 nan 0.000 0.459 301 A N 4.037 126.869 122.820 0.021 0.000 2.340 301 A HA 0.734 5.053 4.320 -0.001 0.000 0.331 301 A C -0.492 177.231 177.584 0.231 0.000 1.140 301 A CA -0.482 51.600 52.037 0.075 0.000 0.801 301 A CB 1.525 20.540 19.000 0.024 0.000 1.234 301 A HN 0.968 nan 8.150 nan 0.000 0.469 302 C N 2.746 122.104 119.300 0.096 0.000 2.478 302 C HA 0.643 5.103 4.460 -0.001 0.000 0.334 302 C C -1.398 173.460 174.990 -0.220 0.000 1.106 302 C CA -0.801 58.164 59.018 -0.088 0.000 1.363 302 C CB -1.187 26.335 27.740 -0.364 0.000 1.941 302 C HN 0.713 nan 8.230 nan 0.000 0.436 303 Y N 7.266 127.486 120.300 -0.133 0.000 2.504 303 Y HA 0.261 4.811 4.550 -0.001 0.000 0.351 303 Y C -0.867 174.965 175.900 -0.113 0.000 0.988 303 Y CA -1.843 56.208 58.100 -0.082 0.000 1.239 303 Y CB 0.867 39.296 38.460 -0.051 0.000 1.128 303 Y HN 0.605 nan 8.280 nan 0.000 0.525 304 P HA -0.201 nan 4.420 nan 0.000 0.223 304 P C 0.897 178.214 177.300 0.029 0.000 1.140 304 P CA 1.816 64.912 63.100 -0.006 0.000 0.783 304 P CB 0.224 31.922 31.700 -0.003 0.000 0.759 305 G N 1.274 110.108 108.800 0.058 0.000 2.182 305 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.248 305 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.248 305 G C 0.202 175.128 174.900 0.042 0.000 1.042 305 G CA 0.221 45.358 45.100 0.060 0.000 0.775 305 G HN 0.579 nan 8.290 nan 0.000 0.501 306 N N -0.274 118.438 118.700 0.020 0.000 2.389 306 N HA 0.444 5.183 4.740 -0.001 0.000 0.260 306 N C 1.474 176.988 175.510 0.006 0.000 1.191 306 N CA 0.157 53.229 53.050 0.036 0.000 0.885 306 N CB 0.225 38.731 38.487 0.033 0.000 1.162 306 N HN 1.505 nan 8.380 nan 0.000 0.512 307 G N 0.017 108.730 108.800 -0.145 0.000 2.268 307 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.240 307 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.240 307 G C 0.303 175.092 174.900 -0.185 0.000 1.010 307 G CA 0.449 45.387 45.100 -0.270 0.000 0.618 307 G HN 0.795 nan 8.290 nan 0.000 0.516 308 T N -0.337 114.180 114.554 -0.061 0.000 2.900 308 T HA 0.619 4.969 4.350 -0.001 0.000 0.307 308 T C 0.945 175.699 174.700 0.090 0.000 1.065 308 T CA 0.859 62.973 62.100 0.023 0.000 1.105 308 T CB 2.061 70.963 68.868 0.056 0.000 0.979 308 T HN 1.629 nan 8.240 nan 0.000 0.544 309 G N 0.169 109.050 108.800 0.135 0.000 3.137 309 G HA2 0.551 4.511 3.960 -0.001 0.000 0.196 309 G HA3 0.551 4.511 3.960 -0.001 0.000 0.196 309 G C -1.964 173.150 174.900 0.356 0.000 1.135 309 G CA -0.975 44.229 45.100 0.174 0.000 0.803 309 G HN 0.802 nan 8.290 nan 0.000 0.619 310 Y N 0.481 120.866 120.300 0.142 0.000 2.362 310 Y HA 0.434 4.983 4.550 -0.001 0.000 0.326 310 Y C 0.295 176.243 175.900 0.081 0.000 1.083 310 Y CA -1.096 57.089 58.100 0.142 0.000 1.073 310 Y CB 1.722 40.313 38.460 0.219 0.000 1.211 310 Y HN 0.640 nan 8.280 nan 0.000 0.433 311 V N 3.773 123.616 119.914 -0.118 0.000 2.928 311 V HA 0.148 4.267 4.120 -0.001 0.000 0.307 311 V C 0.604 176.844 176.094 0.243 0.000 1.105 311 V CA -0.585 61.723 62.300 0.013 0.000 1.223 311 V CB 0.430 32.188 31.823 -0.109 0.000 0.930 311 V HN 0.952 nan 8.190 nan 0.000 0.499 312 R N 4.249 124.850 120.500 0.168 0.000 2.583 312 R HA 0.123 4.463 4.340 -0.001 0.000 0.274 312 R C -0.049 176.375 176.300 0.207 0.000 0.998 312 R CA 0.622 56.814 56.100 0.153 0.000 1.081 312 R CB -0.037 30.254 30.300 -0.015 0.000 0.940 312 R HN 1.223 nan 8.270 nan 0.000 0.413 313 H N -0.045 118.979 119.070 -0.077 0.000 2.902 313 H HA 0.350 4.905 4.556 -0.001 0.000 0.297 313 H C -1.804 173.449 175.328 -0.125 0.000 1.406 313 H CA -0.783 55.229 56.048 -0.060 0.000 1.134 313 H CB 1.046 30.845 29.762 0.062 0.000 1.833 313 H HN 0.269 nan 8.280 nan 0.000 0.527 314 V N 1.697 121.605 119.914 -0.010 0.000 2.487 314 V HA 0.104 4.224 4.120 -0.001 0.000 0.298 314 V C 0.271 176.479 176.094 0.190 0.000 1.028 314 V CA -0.437 61.890 62.300 0.046 0.000 0.860 314 V CB 1.596 33.480 31.823 0.102 0.000 0.991 314 V HN 0.771 nan 8.190 nan 0.000 0.427 315 D N 2.690 123.280 120.400 0.316 0.000 2.104 315 D HA -0.092 4.548 4.640 -0.001 0.000 0.194 315 D C 0.943 177.315 176.300 0.120 0.000 0.994 315 D CA 1.782 55.985 54.000 0.339 0.000 0.830 315 D CB 0.075 41.185 40.800 0.517 0.000 0.959 315 D HN 0.585 nan 8.370 nan 0.000 0.452 316 N N -0.372 118.398 118.700 0.116 0.000 2.664 316 N HA 0.136 4.876 4.740 -0.001 0.000 0.257 316 N C -2.319 173.233 175.510 0.069 0.000 1.108 316 N CA -1.578 51.497 53.050 0.041 0.000 0.822 316 N CB 1.815 40.304 38.487 0.003 0.000 1.199 316 N HN -0.149 nan 8.380 nan 0.000 0.529 317 P HA 0.119 nan 4.420 nan 0.000 0.228 317 P C -0.172 177.154 177.300 0.043 0.000 1.166 317 P CA 0.549 63.685 63.100 0.061 0.000 0.812 317 P CB 0.629 32.366 31.700 0.062 0.000 0.857 318 N N 0.254 118.974 118.700 0.033 0.000 2.276 318 N HA 0.135 4.875 4.740 -0.001 0.000 0.212 318 N C 0.941 176.465 175.510 0.025 0.000 1.127 318 N CA 0.631 53.697 53.050 0.026 0.000 0.834 318 N CB -0.247 38.252 38.487 0.020 0.000 1.014 318 N HN 0.150 nan 8.380 nan 0.000 0.491 319 G N 2.595 111.412 108.800 0.028 0.000 2.298 319 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.287 319 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.287 319 G C 0.297 175.216 174.900 0.033 0.000 1.075 319 G CA 0.489 45.607 45.100 0.030 0.000 0.960 319 G HN 0.488 nan 8.290 nan 0.000 0.502 320 D N -1.189 119.230 120.400 0.032 0.000 2.363 320 D HA 0.369 5.008 4.640 -0.001 0.000 0.226 320 D C 1.863 178.237 176.300 0.124 0.000 1.020 320 D CA 0.816 54.846 54.000 0.050 0.000 0.892 320 D CB -0.182 40.633 40.800 0.026 0.000 0.900 320 D HN 1.550 nan 8.370 nan 0.000 0.531 321 G N -0.041 108.832 108.800 0.121 0.000 2.259 321 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.217 321 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.217 321 G C 0.272 175.297 174.900 0.207 0.000 1.001 321 G CA -0.383 44.849 45.100 0.220 0.000 0.627 321 G HN 0.390 nan 8.290 nan 0.000 0.501 322 R N 0.889 121.412 120.500 0.039 0.000 2.370 322 R HA 0.428 4.768 4.340 -0.001 0.000 0.309 322 R C 1.650 177.910 176.300 -0.067 0.000 1.059 322 R CA 0.302 56.319 56.100 -0.137 0.000 0.981 322 R CB 0.341 30.490 30.300 -0.253 0.000 0.972 322 R HN 0.663 nan 8.270 nan 0.000 0.437 323 C N 0.283 119.525 119.300 -0.096 0.000 2.820 323 C HA 0.357 4.817 4.460 -0.001 0.000 0.323 323 C C 0.597 175.657 174.990 0.116 0.000 1.279 323 C CA -0.426 58.473 59.018 -0.198 0.000 1.790 323 C CB 0.158 27.416 27.740 -0.802 0.000 2.328 323 C HN 0.410 nan 8.230 nan 0.000 0.579 324 V N 2.224 122.234 119.914 0.160 0.000 2.577 324 V HA 0.458 4.577 4.120 -0.001 0.000 0.303 324 V C -0.475 175.659 176.094 0.068 0.000 1.042 324 V CA 0.213 62.636 62.300 0.205 0.000 0.872 324 V CB 1.999 33.969 31.823 0.245 0.000 0.998 324 V HN 0.454 nan 8.190 nan 0.000 0.423 325 T N 3.645 118.048 114.554 -0.252 0.000 2.767 325 T HA 0.360 4.709 4.350 -0.001 0.000 0.288 325 T C -0.504 173.773 174.700 -0.706 0.000 0.963 325 T CA -0.185 61.507 62.100 -0.680 0.000 1.019 325 T CB 0.949 69.055 68.868 -1.270 0.000 0.923 325 T HN 0.767 nan 8.240 nan 0.000 0.468 326 C N 6.133 125.037 119.300 -0.661 0.000 2.364 326 C HA 0.758 5.218 4.460 -0.001 0.000 0.324 326 C C -0.800 173.781 174.990 -0.680 0.000 1.234 326 C CA -0.801 57.835 59.018 -0.636 0.000 1.417 326 C CB -1.351 26.173 27.740 -0.361 0.000 2.101 326 C HN 0.887 nan 8.230 nan 0.000 0.466 327 I N 5.717 125.890 120.570 -0.662 0.000 2.498 327 I HA 0.349 4.519 4.170 -0.001 0.000 0.290 327 I C -1.233 174.500 176.117 -0.639 0.000 1.032 327 I CA -0.661 60.251 61.300 -0.648 0.000 1.073 327 I CB 1.836 39.443 38.000 -0.655 0.000 1.251 327 I HN 0.598 nan 8.210 nan 0.000 0.426 328 Y N 6.639 126.521 120.300 -0.696 0.000 2.328 328 Y HA 0.512 5.061 4.550 -0.001 0.000 0.337 328 Y C -1.370 174.209 175.900 -0.535 0.000 0.966 328 Y CA -0.804 56.976 58.100 -0.535 0.000 1.136 328 Y CB 0.878 39.136 38.460 -0.337 0.000 1.170 328 Y HN 0.313 nan 8.280 nan 0.000 0.470 329 Y N 6.403 126.267 120.300 -0.728 0.000 2.342 329 Y HA 0.415 4.964 4.550 -0.001 0.000 0.334 329 Y C 0.072 175.533 175.900 -0.732 0.000 1.067 329 Y CA -1.046 56.711 58.100 -0.572 0.000 1.128 329 Y CB 1.272 39.488 38.460 -0.407 0.000 1.200 329 Y HN 0.629 nan 8.280 nan 0.000 0.464 330 L N 0.001 121.116 121.223 -0.180 0.000 3.193 330 L HA 0.559 4.898 4.340 -0.001 0.000 0.305 330 L C -0.907 176.172 176.870 0.348 0.000 1.299 330 L CA -0.468 54.354 54.840 -0.030 0.000 0.904 330 L CB 0.043 42.120 42.059 0.030 0.000 1.331 330 L HN 0.405 nan 8.230 nan 0.000 0.588 331 N N 1.984 120.863 118.700 0.298 0.000 2.678 331 N HA 0.178 4.918 4.740 -0.001 0.000 0.231 331 N C -0.366 175.374 175.510 0.383 0.000 1.038 331 N CA -0.453 52.800 53.050 0.337 0.000 0.932 331 N CB 1.570 40.143 38.487 0.142 0.000 1.176 331 N HN 0.208 nan 8.380 nan 0.000 0.511 332 K N 1.647 122.188 120.400 0.236 0.000 2.524 332 K HA -0.084 4.236 4.320 -0.001 0.000 0.279 332 K C -0.235 176.401 176.600 0.061 0.000 0.993 332 K CA 0.338 56.567 56.287 -0.096 0.000 1.030 332 K CB 0.106 32.394 32.500 -0.354 0.000 0.891 332 K HN 0.400 nan 8.250 nan 0.000 0.488 333 D N 2.592 123.017 120.400 0.042 0.000 2.802 333 D HA -0.261 4.379 4.640 -0.001 0.000 0.229 333 D C -0.780 175.590 176.300 0.117 0.000 1.203 333 D CA 0.663 54.699 54.000 0.060 0.000 0.712 333 D CB -0.635 40.159 40.800 -0.009 0.000 0.973 333 D HN 0.475 nan 8.370 nan 0.000 0.407 334 W N 1.406 122.706 121.300 0.000 0.000 2.315 334 W HA 0.342 5.001 4.660 -0.002 0.000 0.316 334 W C -0.320 176.188 176.519 -0.020 0.000 1.211 334 W CA -0.238 57.102 57.345 -0.009 0.000 1.201 334 W CB 1.215 30.666 29.460 -0.016 0.000 1.184 334 W HN -0.020 nan 8.180 nan 0.000 0.544 335 D N 3.978 124.055 120.400 -0.537 0.000 2.440 335 D HA 0.375 5.014 4.640 -0.001 0.000 0.252 335 D C 0.883 176.920 176.300 -0.438 0.000 1.180 335 D CA -0.119 53.689 54.000 -0.321 0.000 0.894 335 D CB 1.564 42.221 40.800 -0.239 0.000 1.111 335 D HN 0.413 nan 8.370 nan 0.000 0.544 336 A N 3.810 126.569 122.820 -0.102 0.000 1.908 336 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 336 A C 2.190 179.757 177.584 -0.030 0.000 1.181 336 A CA 2.388 54.456 52.037 0.051 0.000 0.627 336 A CB -0.668 18.433 19.000 0.168 0.000 0.818 336 A HN 0.577 nan 8.150 nan 0.000 0.445 337 K N -0.836 119.535 120.400 -0.047 0.000 2.218 337 K HA 0.038 4.358 4.320 -0.001 0.000 0.205 337 K C 1.869 178.418 176.600 -0.085 0.000 1.046 337 K CA 1.971 58.229 56.287 -0.048 0.000 0.933 337 K CB -1.004 31.469 32.500 -0.046 0.000 0.728 337 K HN 0.385 nan 8.250 nan 0.000 0.454 338 V N -0.561 119.264 119.914 -0.149 0.000 2.806 338 V HA -0.000 4.119 4.120 -0.001 0.000 0.239 338 V C 2.046 178.028 176.094 -0.186 0.000 1.113 338 V CA 1.357 63.552 62.300 -0.175 0.000 1.137 338 V CB 0.961 32.662 31.823 -0.204 0.000 0.865 338 V HN 0.509 nan 8.190 nan 0.000 0.482 339 S N -0.745 114.758 115.700 -0.328 0.000 2.524 339 S HA 0.432 4.902 4.470 -0.001 0.000 0.215 339 S C 1.144 175.760 174.600 0.027 0.000 0.986 339 S CA 0.557 58.567 58.200 -0.316 0.000 0.911 339 S CB 0.575 63.164 63.200 -1.018 0.000 0.805 339 S HN 0.849 nan 8.310 nan 0.000 0.501 340 G N 1.627 110.485 108.800 0.097 0.000 2.566 340 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.280 340 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.280 340 G C 0.682 175.822 174.900 0.400 0.000 1.225 340 G CA -0.144 45.100 45.100 0.240 0.000 0.966 340 G HN 1.466 nan 8.290 nan 0.000 0.560 341 G N -1.463 107.461 108.800 0.207 0.000 2.147 341 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.244 341 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.244 341 G C 0.450 175.308 174.900 -0.069 0.000 1.005 341 G CA 0.697 45.841 45.100 0.073 0.000 0.713 341 G HN 1.409 nan 8.290 nan 0.000 0.515 342 I N -0.034 120.523 120.570 -0.022 0.000 2.696 342 I HA 0.318 4.488 4.170 -0.001 0.000 0.284 342 I C 0.690 176.719 176.117 -0.146 0.000 1.129 342 I CA -0.693 60.549 61.300 -0.096 0.000 1.410 342 I CB 1.102 39.068 38.000 -0.055 0.000 1.399 342 I HN 0.139 nan 8.210 nan 0.000 0.579 343 L N 7.156 128.272 121.223 -0.178 0.000 2.265 343 L HA 0.401 4.741 4.340 -0.001 0.000 0.289 343 L C -0.212 176.561 176.870 -0.161 0.000 1.033 343 L CA -0.083 54.678 54.840 -0.132 0.000 0.814 343 L CB 0.769 42.765 42.059 -0.105 0.000 1.203 343 L HN 0.518 nan 8.230 nan 0.000 0.423 344 R N 6.093 126.497 120.500 -0.159 0.000 2.265 344 R HA 0.659 4.998 4.340 -0.001 0.000 0.328 344 R C -1.273 174.857 176.300 -0.283 0.000 0.969 344 R CA -0.469 55.436 56.100 -0.325 0.000 0.832 344 R CB 0.668 30.667 30.300 -0.501 0.000 1.139 344 R HN 0.794 nan 8.270 nan 0.000 0.457 345 I N 4.421 124.777 120.570 -0.357 0.000 2.562 345 I HA 0.329 4.499 4.170 -0.001 0.000 0.301 345 I C -0.703 175.239 176.117 -0.291 0.000 1.003 345 I CA -0.979 60.199 61.300 -0.203 0.000 1.127 345 I CB 1.689 39.509 38.000 -0.299 0.000 1.304 345 I HN 0.591 nan 8.210 nan 0.000 0.446 346 F N 4.965 124.935 119.950 0.033 0.000 2.438 346 F HA 0.304 4.831 4.527 -0.000 0.000 0.315 346 F C -2.024 173.826 175.800 0.083 0.000 1.258 346 F CA -2.651 55.411 58.000 0.104 0.000 1.180 346 F CB -0.182 38.887 39.000 0.115 0.000 1.412 346 F HN 0.172 nan 8.300 nan 0.000 0.544 347 P HA -0.046 nan 4.420 nan 0.000 0.261 347 P C 0.598 178.004 177.300 0.176 0.000 1.165 347 P CA 0.885 64.078 63.100 0.154 0.000 0.759 347 P CB 0.867 32.630 31.700 0.104 0.000 0.772 348 E N 1.806 122.120 120.200 0.190 0.000 3.333 348 E HA -0.242 4.108 4.350 -0.001 0.000 0.342 348 E C 1.387 178.073 176.600 0.143 0.000 1.501 348 E CA 1.839 58.338 56.400 0.164 0.000 1.770 348 E CB -1.947 27.841 29.700 0.146 0.000 1.817 348 E HN 0.869 nan 8.360 nan 0.000 0.485 349 G N 0.733 109.603 108.800 0.116 0.000 3.519 349 G HA2 0.269 4.228 3.960 -0.001 0.000 0.269 349 G HA3 0.269 4.228 3.960 -0.001 0.000 0.269 349 G C 0.244 175.202 174.900 0.096 0.000 1.028 349 G CA 0.424 45.584 45.100 0.100 0.000 0.809 349 G HN 0.421 nan 8.290 nan 0.000 0.521 350 K N 1.244 121.707 120.400 0.104 0.000 2.355 350 K HA 0.523 4.842 4.320 -0.001 0.000 0.270 350 K C 0.770 177.423 176.600 0.089 0.000 1.003 350 K CA -0.279 56.059 56.287 0.085 0.000 0.957 350 K CB 0.730 33.279 32.500 0.082 0.000 0.939 350 K HN 0.053 nan 8.250 nan 0.000 0.482 351 A N 2.429 125.281 122.820 0.053 0.000 2.310 351 A HA 0.434 4.753 4.320 -0.001 0.000 0.260 351 A C 0.273 177.848 177.584 -0.014 0.000 1.112 351 A CA 0.787 52.846 52.037 0.035 0.000 0.804 351 A CB -0.235 18.767 19.000 0.004 0.000 1.081 351 A HN 1.302 nan 8.150 nan 0.000 0.499 352 Q N -2.150 117.587 119.800 -0.105 0.000 0.567 352 Q HA 0.170 4.510 4.340 -0.001 0.000 0.319 352 Q C -0.232 175.613 176.000 -0.258 0.000 1.079 352 Q CA 2.223 57.798 55.803 -0.381 0.000 0.350 352 Q CB -2.061 26.488 28.738 -0.314 0.000 5.449 352 Q HN 2.514 nan 8.270 nan 0.000 0.341 353 F N -4.039 115.842 119.950 -0.115 0.000 2.741 353 F HA 0.879 5.406 4.527 -0.001 0.000 0.311 353 F C -0.155 175.504 175.800 -0.234 0.000 1.149 353 F CA -1.318 56.520 58.000 -0.270 0.000 0.930 353 F CB 0.949 39.564 39.000 -0.640 0.000 1.312 353 F HN 1.724 nan 8.300 nan 0.000 0.450 354 A N 0.798 123.644 122.820 0.043 0.000 2.317 354 A HA 0.704 5.024 4.320 -0.001 0.000 0.327 354 A C -1.433 176.104 177.584 -0.078 0.000 1.178 354 A CA -0.500 51.529 52.037 -0.014 0.000 0.817 354 A CB 0.543 19.503 19.000 -0.067 0.000 1.189 354 A HN 0.649 nan 8.150 nan 0.000 0.489 355 D N 1.679 122.052 120.400 -0.046 0.000 2.303 355 D HA 0.535 5.174 4.640 -0.001 0.000 0.236 355 D C -0.654 175.588 176.300 -0.097 0.000 1.068 355 D CA 0.352 54.295 54.000 -0.095 0.000 0.830 355 D CB 1.283 42.053 40.800 -0.049 0.000 1.109 355 D HN 0.399 nan 8.370 nan 0.000 0.496 356 I N 2.004 122.492 120.570 -0.137 0.000 2.389 356 I HA 0.186 4.355 4.170 -0.001 0.000 0.288 356 I C 0.389 176.364 176.117 -0.235 0.000 0.999 356 I CA -0.703 60.506 61.300 -0.151 0.000 1.129 356 I CB 1.579 39.500 38.000 -0.132 0.000 1.288 356 I HN 0.044 nan 8.210 nan 0.000 0.444 357 E N 7.713 127.775 120.200 -0.230 0.000 2.283 357 E HA 0.205 4.554 4.350 -0.001 0.000 0.278 357 E C -2.014 174.218 176.600 -0.613 0.000 1.027 357 E CA -1.704 54.521 56.400 -0.292 0.000 0.843 357 E CB 0.952 30.601 29.700 -0.084 0.000 1.062 357 E HN 0.331 nan 8.360 nan 0.000 0.401 358 P HA -0.008 nan 4.420 nan 0.000 0.238 358 P C -0.608 176.238 177.300 -0.756 0.000 1.714 358 P CA 0.197 62.430 63.100 -1.444 0.000 0.908 358 P CB -0.136 30.756 31.700 -1.346 0.000 1.893 359 K N 0.696 120.852 120.400 -0.406 0.000 2.414 359 K HA 0.054 4.374 4.320 -0.001 0.000 0.272 359 K C 0.469 177.072 176.600 0.004 0.000 0.993 359 K CA -0.359 55.881 56.287 -0.078 0.000 0.964 359 K CB 0.244 32.739 32.500 -0.008 0.000 0.925 359 K HN 0.165 nan 8.250 nan 0.000 0.487 360 F N 2.666 122.602 119.950 -0.024 0.000 2.607 360 F HA -0.156 4.370 4.527 -0.001 0.000 0.374 360 F C 1.091 176.870 175.800 -0.034 0.000 1.104 360 F CA 0.800 58.786 58.000 -0.023 0.000 1.296 360 F CB 0.259 39.282 39.000 0.039 0.000 1.085 360 F HN 0.793 nan 8.300 nan 0.000 0.584 361 D N 2.735 122.560 120.400 -0.958 0.000 2.983 361 D HA -0.305 4.335 4.640 -0.001 0.000 0.225 361 D C 0.085 176.287 176.300 -0.164 0.000 1.174 361 D CA 1.109 54.745 54.000 -0.606 0.000 0.831 361 D CB -0.784 39.729 40.800 -0.479 0.000 1.104 361 D HN 0.770 nan 8.370 nan 0.000 0.421 362 R N -0.085 120.278 120.500 -0.227 0.000 2.457 362 R HA 0.582 4.922 4.340 -0.001 0.000 0.284 362 R C -0.760 175.521 176.300 -0.031 0.000 1.024 362 R CA -0.682 55.404 56.100 -0.023 0.000 1.025 362 R CB 0.734 31.057 30.300 0.038 0.000 1.063 362 R HN 0.146 nan 8.270 nan 0.000 0.493 363 L N 4.617 125.829 121.223 -0.018 0.000 2.386 363 L HA 0.550 4.889 4.340 -0.001 0.000 0.271 363 L C -1.855 174.851 176.870 -0.274 0.000 0.993 363 L CA -0.822 53.880 54.840 -0.230 0.000 0.819 363 L CB 1.836 43.583 42.059 -0.520 0.000 1.294 363 L HN 0.692 nan 8.230 nan 0.000 0.414 364 L N 4.200 125.164 121.223 -0.432 0.000 2.370 364 L HA 0.741 5.080 4.340 -0.001 0.000 0.266 364 L C -1.805 174.727 176.870 -0.563 0.000 1.002 364 L CA -0.089 54.578 54.840 -0.289 0.000 0.818 364 L CB 1.967 44.007 42.059 -0.032 0.000 1.325 364 L HN 0.518 nan 8.230 nan 0.000 0.418 365 F N 4.860 124.748 119.950 -0.103 0.000 2.569 365 F HA 0.747 5.273 4.527 -0.001 0.000 0.312 365 F C -0.805 174.938 175.800 -0.096 0.000 1.109 365 F CA -0.449 57.429 58.000 -0.204 0.000 0.919 365 F CB 2.015 40.865 39.000 -0.250 0.000 1.211 365 F HN 0.462 nan 8.300 nan 0.000 0.446 366 F N -0.557 119.345 119.950 -0.079 0.000 2.688 366 F HA 0.506 5.032 4.527 -0.001 0.000 0.308 366 F C -1.606 174.175 175.800 -0.032 0.000 1.117 366 F CA -2.130 55.761 58.000 -0.182 0.000 0.976 366 F CB 0.409 39.322 39.000 -0.146 0.000 1.291 366 F HN 0.460 nan 8.300 nan 0.000 0.439 367 W N 2.354 123.858 121.300 0.341 0.000 2.314 367 W HA 0.293 4.953 4.660 0.000 0.000 0.339 367 W C 0.934 177.644 176.519 0.319 0.000 1.293 367 W CA -0.220 57.273 57.345 0.247 0.000 1.288 367 W CB 0.693 30.294 29.460 0.235 0.000 1.186 367 W HN 0.697 nan 8.180 nan 0.000 0.566 368 S N 0.760 116.728 115.700 0.447 0.000 2.501 368 S HA -0.108 4.362 4.470 -0.001 0.000 0.220 368 S C 0.356 175.148 174.600 0.319 0.000 0.997 368 S CA 0.482 58.898 58.200 0.360 0.000 0.919 368 S CB -0.420 62.929 63.200 0.248 0.000 0.778 368 S HN 0.620 nan 8.310 nan 0.000 0.523 369 D N 0.802 121.366 120.400 0.273 0.000 2.425 369 D HA 0.215 4.854 4.640 -0.001 0.000 0.274 369 D C 1.065 177.490 176.300 0.207 0.000 1.242 369 D CA -0.618 53.495 54.000 0.189 0.000 1.060 369 D CB 0.248 41.120 40.800 0.120 0.000 1.112 369 D HN -0.305 nan 8.370 nan 0.000 0.561 370 R N -1.079 119.509 120.500 0.146 0.000 2.226 370 R HA -0.070 4.269 4.340 -0.001 0.000 0.246 370 R C 2.141 178.537 176.300 0.160 0.000 1.161 370 R CA 1.207 57.385 56.100 0.131 0.000 0.997 370 R CB -0.400 29.954 30.300 0.090 0.000 0.870 370 R HN 0.411 nan 8.270 nan 0.000 0.465 371 R N -0.215 120.401 120.500 0.194 0.000 2.241 371 R HA -0.003 4.337 4.340 -0.001 0.000 0.224 371 R C -0.051 176.405 176.300 0.261 0.000 1.101 371 R CA 0.825 57.063 56.100 0.229 0.000 0.995 371 R CB -0.017 30.453 30.300 0.284 0.000 0.870 371 R HN 0.120 nan 8.270 nan 0.000 0.463 372 N N 0.279 119.146 118.700 0.279 0.000 2.791 372 N HA 0.223 4.963 4.740 -0.001 0.000 0.265 372 N C -2.810 172.872 175.510 0.287 0.000 1.580 372 N CA -1.418 51.771 53.050 0.232 0.000 0.809 372 N CB 1.733 40.341 38.487 0.202 0.000 1.178 372 N HN -0.079 nan 8.380 nan 0.000 0.499 373 P HA 0.138 nan 4.420 nan 0.000 0.271 373 P C -0.449 177.026 177.300 0.291 0.000 1.216 373 P CA 0.502 63.694 63.100 0.153 0.000 0.776 373 P CB 0.618 32.332 31.700 0.023 0.000 0.881 374 H N 0.281 119.338 119.070 -0.022 0.000 2.981 374 H HA 0.622 5.177 4.556 -0.001 0.000 0.327 374 H C -1.212 174.200 175.328 0.140 0.000 1.342 374 H CA -1.004 55.085 56.048 0.068 0.000 1.123 374 H CB 1.677 31.344 29.762 -0.158 0.000 1.851 374 H HN 0.512 nan 8.280 nan 0.000 0.531 375 E N 0.338 120.697 120.200 0.265 0.000 2.413 375 E HA 0.551 4.900 4.350 -0.001 0.000 0.277 375 E C -1.650 175.065 176.600 0.191 0.000 0.958 375 E CA -1.168 55.395 56.400 0.272 0.000 0.779 375 E CB 2.762 32.598 29.700 0.226 0.000 1.278 375 E HN 0.253 nan 8.360 nan 0.000 0.456 376 V N 2.570 122.600 119.914 0.193 0.000 2.328 376 V HA 0.157 4.276 4.120 -0.001 0.000 0.278 376 V C -0.034 176.044 176.094 -0.026 0.000 1.021 376 V CA -0.601 61.705 62.300 0.010 0.000 0.838 376 V CB 0.907 32.639 31.823 -0.152 0.000 0.999 376 V HN 0.615 nan 8.190 nan 0.000 0.447 377 Q N 5.556 125.323 119.800 -0.055 0.000 2.395 377 Q HA 0.161 4.501 4.340 -0.001 0.000 0.271 377 Q C -2.271 173.679 176.000 -0.083 0.000 1.026 377 Q CA -1.479 54.300 55.803 -0.040 0.000 0.900 377 Q CB 0.089 28.811 28.738 -0.026 0.000 1.266 377 Q HN 0.455 nan 8.270 nan 0.000 0.430 378 P HA -0.120 nan 4.420 nan 0.000 0.263 378 P C -1.413 175.665 177.300 -0.370 0.000 1.168 378 P CA 0.631 63.586 63.100 -0.241 0.000 0.759 378 P CB 0.409 31.951 31.700 -0.262 0.000 0.782 379 A N 3.358 125.954 122.820 -0.372 0.000 2.287 379 A HA 0.402 4.722 4.320 -0.001 0.000 0.317 379 A C -0.551 176.831 177.584 -0.336 0.000 1.220 379 A CA -0.408 51.515 52.037 -0.190 0.000 0.835 379 A CB 0.230 19.252 19.000 0.037 0.000 1.180 379 A HN 0.563 nan 8.150 nan 0.000 0.500 380 Y N 1.364 121.709 120.300 0.075 0.000 2.493 380 Y HA 0.500 5.049 4.550 -0.001 0.000 0.275 380 Y C 1.058 176.955 175.900 -0.005 0.000 1.183 380 Y CA 0.762 58.872 58.100 0.018 0.000 1.258 380 Y CB 0.321 38.764 38.460 -0.027 0.000 1.108 380 Y HN 0.786 nan 8.280 nan 0.000 0.521 381 A N -0.826 122.069 122.820 0.125 0.000 2.587 381 A HA 0.583 4.903 4.320 -0.001 0.000 0.293 381 A C -0.320 177.396 177.584 0.219 0.000 1.087 381 A CA -0.820 51.276 52.037 0.098 0.000 0.692 381 A CB 0.410 19.355 19.000 -0.092 0.000 1.291 381 A HN -0.015 nan 8.150 nan 0.000 0.407 382 T N 1.609 116.244 114.554 0.137 0.000 2.871 382 T HA 0.252 4.602 4.350 -0.001 0.000 0.296 382 T C 0.252 174.998 174.700 0.078 0.000 0.998 382 T CA 0.781 62.889 62.100 0.014 0.000 1.162 382 T CB -0.279 68.543 68.868 -0.078 0.000 0.947 382 T HN 0.532 nan 8.240 nan 0.000 0.536 383 R N 3.012 123.451 120.500 -0.101 0.000 2.435 383 R HA 0.341 4.680 4.340 -0.001 0.000 0.308 383 R C -1.505 174.671 176.300 -0.207 0.000 0.975 383 R CA -0.599 55.385 56.100 -0.194 0.000 0.867 383 R CB 0.618 30.789 30.300 -0.215 0.000 1.171 383 R HN 0.537 nan 8.270 nan 0.000 0.470 384 Y N 1.828 122.149 120.300 0.035 0.000 2.361 384 Y HA 0.676 5.226 4.550 -0.001 0.000 0.332 384 Y C 0.306 176.228 175.900 0.037 0.000 1.101 384 Y CA -0.346 57.797 58.100 0.073 0.000 1.137 384 Y CB 2.285 40.801 38.460 0.092 0.000 1.207 384 Y HN 0.678 nan 8.280 nan 0.000 0.463 385 A N 3.169 126.104 122.820 0.193 0.000 2.572 385 A HA 0.825 5.144 4.320 -0.001 0.000 0.295 385 A C -1.599 175.933 177.584 -0.087 0.000 1.072 385 A CA -0.673 51.343 52.037 -0.036 0.000 0.691 385 A CB 1.196 20.148 19.000 -0.080 0.000 1.291 385 A HN 0.684 nan 8.150 nan 0.000 0.404 386 I N 1.498 121.945 120.570 -0.206 0.000 2.418 386 I HA 0.443 4.613 4.170 -0.001 0.000 0.287 386 I C -0.444 175.459 176.117 -0.356 0.000 1.008 386 I CA -0.186 60.992 61.300 -0.204 0.000 1.104 386 I CB 2.419 40.371 38.000 -0.080 0.000 1.264 386 I HN 0.616 nan 8.210 nan 0.000 0.438 387 T N 5.420 119.704 114.554 -0.450 0.000 2.856 387 T HA 0.650 5.000 4.350 -0.001 0.000 0.283 387 T C -0.601 173.665 174.700 -0.725 0.000 1.008 387 T CA -0.528 61.158 62.100 -0.689 0.000 0.997 387 T CB 2.365 70.674 68.868 -0.931 0.000 0.992 387 T HN 0.169 nan 8.240 nan 0.000 0.454 388 V N 2.833 122.276 119.914 -0.785 0.000 2.760 388 V HA 0.499 4.618 4.120 -0.001 0.000 0.309 388 V C -1.158 174.482 176.094 -0.756 0.000 1.077 388 V CA -0.961 60.965 62.300 -0.624 0.000 0.910 388 V CB 2.166 33.696 31.823 -0.488 0.000 1.008 388 V HN 0.796 nan 8.190 nan 0.000 0.424 389 W N 3.340 124.353 121.300 -0.479 0.000 2.573 389 W HA 0.574 5.234 4.660 0.000 0.000 0.326 389 W C -1.069 175.013 176.519 -0.729 0.000 1.049 389 W CA -0.733 56.312 57.345 -0.500 0.000 1.220 389 W CB 1.760 30.962 29.460 -0.430 0.000 1.373 389 W HN 0.495 nan 8.180 nan 0.000 0.507 390 Y N 1.814 122.048 120.300 -0.111 0.000 2.330 390 Y HA 0.329 4.878 4.550 -0.001 0.000 0.336 390 Y C -0.037 175.764 175.900 -0.166 0.000 1.036 390 Y CA -0.698 57.336 58.100 -0.109 0.000 1.125 390 Y CB 0.856 39.314 38.460 -0.004 0.000 1.194 390 Y HN 0.104 nan 8.280 nan 0.000 0.469 391 F N 1.637 121.692 119.950 0.175 0.000 2.384 391 F HA 0.188 4.715 4.527 -0.000 0.000 0.338 391 F C 0.371 176.201 175.800 0.050 0.000 1.103 391 F CA -0.690 57.355 58.000 0.074 0.000 1.157 391 F CB 0.820 39.847 39.000 0.045 0.000 1.167 391 F HN 0.453 nan 8.300 nan 0.000 0.529 392 D N 1.960 122.471 120.400 0.185 0.000 2.225 392 D HA 0.410 5.049 4.640 -0.001 0.000 0.248 392 D C 0.768 177.143 176.300 0.126 0.000 1.096 392 D CA -0.149 53.910 54.000 0.098 0.000 0.863 392 D CB 1.700 42.478 40.800 -0.037 0.000 1.156 392 D HN 0.570 nan 8.370 nan 0.000 0.450 393 A N 3.988 126.876 122.820 0.114 0.000 1.892 393 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 393 A C 1.869 179.484 177.584 0.052 0.000 1.188 393 A CA 1.950 54.030 52.037 0.072 0.000 0.631 393 A CB -0.677 18.361 19.000 0.064 0.000 0.822 393 A HN 0.849 nan 8.150 nan 0.000 0.447 394 D N -1.213 119.228 120.400 0.068 0.000 2.123 394 D HA -0.156 4.483 4.640 -0.001 0.000 0.200 394 D C 1.949 178.278 176.300 0.048 0.000 0.976 394 D CA 1.385 55.416 54.000 0.053 0.000 0.831 394 D CB -0.162 40.675 40.800 0.061 0.000 0.974 394 D HN 0.649 nan 8.370 nan 0.000 0.469 395 E N 0.007 120.247 120.200 0.066 0.000 2.110 395 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 395 E C 2.212 178.838 176.600 0.044 0.000 0.988 395 E CA 0.678 57.112 56.400 0.056 0.000 0.804 395 E CB 0.091 29.825 29.700 0.056 0.000 0.745 395 E HN -0.020 nan 8.360 nan 0.000 0.458 396 R N 0.545 121.071 120.500 0.044 0.000 2.073 396 R HA -0.005 4.335 4.340 -0.001 0.000 0.229 396 R C 1.962 178.236 176.300 -0.043 0.000 1.120 396 R CA 1.558 57.653 56.100 -0.009 0.000 0.967 396 R CB -0.737 29.514 30.300 -0.081 0.000 0.862 396 R HN 0.189 nan 8.270 nan 0.000 0.436 397 A N 1.652 124.457 122.820 -0.025 0.000 1.865 397 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 397 A C 2.046 179.622 177.584 -0.013 0.000 1.191 397 A CA 1.943 53.965 52.037 -0.025 0.000 0.623 397 A CB -0.627 18.367 19.000 -0.009 0.000 0.826 397 A HN 0.540 nan 8.150 nan 0.000 0.444 398 R N -0.686 119.815 120.500 0.001 0.000 2.276 398 R HA 0.274 4.613 4.340 -0.001 0.000 0.203 398 R C 1.911 178.214 176.300 0.004 0.000 1.017 398 R CA 1.056 57.158 56.100 0.004 0.000 1.010 398 R CB -0.415 29.891 30.300 0.011 0.000 0.900 398 R HN 0.335 nan 8.270 nan 0.000 0.469 399 A N 1.675 124.496 122.820 0.001 0.000 1.930 399 A HA -0.071 4.248 4.320 -0.001 0.000 0.215 399 A C 2.144 179.728 177.584 -0.001 0.000 1.176 399 A CA 0.894 52.933 52.037 0.004 0.000 0.632 399 A CB -0.193 18.812 19.000 0.008 0.000 0.819 399 A HN 0.208 nan 8.150 nan 0.000 0.445 400 K N -0.499 119.892 120.400 -0.016 0.000 2.242 400 K HA -0.104 4.216 4.320 -0.001 0.000 0.206 400 K C 1.035 177.650 176.600 0.027 0.000 1.045 400 K CA 1.139 57.423 56.287 -0.005 0.000 0.930 400 K CB -1.255 31.232 32.500 -0.022 0.000 0.726 400 K HN 0.405 nan 8.250 nan 0.000 0.462 401 V N 1.775 121.697 119.914 0.014 0.000 1.909 401 V HA 0.017 4.136 4.120 -0.001 0.000 0.253 401 V C 0.883 176.987 176.094 0.017 0.000 1.734 401 V CA 0.771 63.079 62.300 0.013 0.000 1.661 401 V CB -0.820 31.006 31.823 0.004 0.000 1.552 401 V HN 0.285 nan 8.190 nan 0.000 0.506 402 K N -0.393 120.030 120.400 0.038 0.000 2.826 402 K HA 0.204 4.523 4.320 -0.001 0.000 0.187 402 K C 0.235 176.878 176.600 0.070 0.000 1.662 402 K CA -0.493 55.818 56.287 0.040 0.000 1.307 402 K CB 0.126 32.650 32.500 0.041 0.000 1.792 402 K HN 0.467 nan 8.250 nan 0.000 0.618 403 Y N 0.000 120.279 120.300 -0.035 0.000 2.660 403 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 403 Y CA 0.000 58.078 58.100 -0.037 0.000 1.940 403 Y CB 0.000 38.432 38.460 -0.047 0.000 1.050 403 Y HN 0.000 nan 8.280 nan 0.000 0.758