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 2hbt_1_A DATA FIRST_RESID 188 DATA SEQUENCE LPALKLALEY IVPcMNKHGI cVVDDFLGKE TGQQIGDEVR ALHDTGKFTD DATA SEQUENCE GQLVSQKSDS SKDIRGDKIT WIEGKEPGCE TIGLLMSSMD DLIRHCNGKL DATA SEQUENCE GSYKINGRTK AMVACYPGNG TGYVRHVDNP NGDGRCVTCI YYLNKDWDAK DATA SEQUENCE VSGGILRIFP EGKAQFADIE PKFDRLLFFW SDRRNPHEVQ PAYATRYAIT DATA SEQUENCE VWYFDADERA RAKVKYLXXX KGVRVEL 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 0.000 176.878 176.870 0.013 0.000 1.165 188 L CA 0.000 54.850 54.840 0.017 0.000 0.813 188 L CB 0.000 42.082 42.059 0.039 0.000 0.961 189 P HA 0.266 nan 4.420 nan 0.000 0.266 189 P C 0.540 177.828 177.300 -0.019 0.000 1.195 189 P CA 0.044 63.130 63.100 -0.022 0.000 0.768 189 P CB 1.014 32.687 31.700 -0.046 0.000 0.838 190 A N 2.656 125.470 122.820 -0.009 0.000 1.927 190 A HA -0.226 4.093 4.320 -0.002 0.000 0.220 190 A C 1.845 179.375 177.584 -0.090 0.000 1.185 190 A CA 1.863 53.921 52.037 0.034 0.000 0.639 190 A CB -1.190 17.902 19.000 0.153 0.000 0.820 190 A HN 0.592 nan 8.150 nan 0.000 0.451 191 L N -0.559 120.462 121.223 -0.337 0.000 2.156 191 L HA -0.028 4.311 4.340 -0.002 0.000 0.208 191 L C 2.215 178.999 176.870 -0.143 0.000 1.095 191 L CA 2.340 56.929 54.840 -0.418 0.000 0.770 191 L CB -0.386 41.332 42.059 -0.568 0.000 0.914 191 L HN 0.439 nan 8.230 nan 0.000 0.439 192 K N -0.703 119.644 120.400 -0.090 0.000 2.025 192 K HA -0.186 4.132 4.320 -0.002 0.000 0.207 192 K C 2.133 178.742 176.600 0.015 0.000 1.049 192 K CA 1.624 57.894 56.287 -0.029 0.000 0.933 192 K CB -0.307 32.183 32.500 -0.018 0.000 0.714 192 K HN 0.297 nan 8.250 nan 0.000 0.438 193 L N 1.434 122.681 121.223 0.040 0.000 2.013 193 L HA -0.187 4.152 4.340 -0.002 0.000 0.212 193 L C 2.230 179.151 176.870 0.085 0.000 1.073 193 L CA 2.239 57.141 54.840 0.103 0.000 0.753 193 L CB -0.898 41.245 42.059 0.139 0.000 0.890 193 L HN 0.259 nan 8.230 nan 0.000 0.432 194 A N -0.502 122.333 122.820 0.025 0.000 1.851 194 A HA -0.205 4.113 4.320 -0.002 0.000 0.216 194 A C 2.261 179.825 177.584 -0.033 0.000 1.195 194 A CA 2.319 54.339 52.037 -0.027 0.000 0.622 194 A CB -1.010 17.992 19.000 0.002 0.000 0.831 194 A HN 0.510 nan 8.150 nan 0.000 0.444 195 L N -1.102 120.113 121.223 -0.013 0.000 2.095 195 L HA -0.104 4.234 4.340 -0.002 0.000 0.204 195 L C 2.440 179.312 176.870 0.004 0.000 1.080 195 L CA 1.365 56.198 54.840 -0.011 0.000 0.759 195 L CB -0.584 41.469 42.059 -0.010 0.000 0.914 195 L HN 0.479 nan 8.230 nan 0.000 0.439 196 E N -1.540 118.679 120.200 0.033 0.000 2.385 196 E HA -0.127 4.222 4.350 -0.002 0.000 0.194 196 E C 1.200 177.882 176.600 0.137 0.000 1.013 196 E CA 0.723 57.161 56.400 0.064 0.000 0.866 196 E CB 0.374 30.110 29.700 0.061 0.000 0.832 196 E HN 0.443 nan 8.360 nan 0.000 0.500 197 Y N -0.180 120.107 120.300 -0.022 0.000 3.011 197 Y HA 0.109 4.658 4.550 -0.001 0.000 0.231 197 Y C 1.758 177.628 175.900 -0.051 0.000 0.983 197 Y CA -0.044 58.044 58.100 -0.020 0.000 1.429 197 Y CB -0.032 38.424 38.460 -0.007 0.000 1.491 197 Y HN -0.187 nan 8.280 nan 0.000 0.444 198 I N 0.178 120.542 120.570 -0.343 0.000 2.202 198 I HA -0.188 3.981 4.170 -0.002 0.000 0.242 198 I C 2.308 178.166 176.117 -0.432 0.000 1.091 198 I CA 1.343 62.318 61.300 -0.542 0.000 1.368 198 I CB -1.396 36.321 38.000 -0.471 0.000 1.058 198 I HN 0.148 nan 8.210 nan 0.000 0.410 199 V N 2.641 122.399 119.914 -0.260 0.000 2.233 199 V HA -0.170 3.949 4.120 -0.002 0.000 0.247 199 V C -0.104 175.907 176.094 -0.138 0.000 1.050 199 V CA 2.340 64.541 62.300 -0.166 0.000 1.010 199 V CB -2.252 29.518 31.823 -0.089 0.000 0.637 199 V HN 0.278 nan 8.190 nan 0.000 0.444 200 P HA -0.160 nan 4.420 nan 0.000 0.218 200 P C 2.001 179.232 177.300 -0.116 0.000 1.149 200 P CA 1.737 64.787 63.100 -0.084 0.000 0.817 200 P CB -0.318 31.359 31.700 -0.038 0.000 0.785 201 c N -0.759 117.712 118.600 -0.215 0.000 2.476 201 c HA -0.028 4.541 4.570 -0.002 0.000 0.278 201 c C 2.667 176.661 174.090 -0.160 0.000 1.274 201 c CA 0.633 56.851 56.329 -0.185 0.000 1.713 201 c CB -1.758 40.426 42.510 -0.544 0.000 2.039 201 c HN 0.058 nan 8.230 nan 0.000 0.484 202 M N 1.521 120.957 119.600 -0.273 0.000 2.117 202 M HA -0.085 4.394 4.480 -0.002 0.000 0.262 202 M C 1.800 178.081 176.300 -0.031 0.000 1.065 202 M CA 1.535 56.638 55.300 -0.329 0.000 1.114 202 M CB -1.571 30.719 32.600 -0.517 0.000 1.361 202 M HN 0.514 nan 8.290 nan 0.000 0.408 203 N N 0.074 118.798 118.700 0.040 0.000 2.396 203 N HA -0.110 4.628 4.740 -0.002 0.000 0.180 203 N C 1.698 177.244 175.510 0.060 0.000 1.028 203 N CA 0.912 54.050 53.050 0.148 0.000 0.893 203 N CB -0.018 38.515 38.487 0.077 0.000 0.967 203 N HN 0.450 nan 8.380 nan 0.000 0.440 204 K N -0.539 119.815 120.400 -0.076 0.000 2.168 204 K HA 0.039 4.358 4.320 -0.002 0.000 0.201 204 K C 1.075 177.488 176.600 -0.312 0.000 1.049 204 K CA 0.688 56.818 56.287 -0.262 0.000 0.974 204 K CB 0.298 32.516 32.500 -0.471 0.000 0.792 204 K HN 0.201 nan 8.250 nan 0.000 0.463 205 H N -2.040 117.052 119.070 0.036 0.000 2.927 205 H HA 0.194 4.749 4.556 -0.002 0.000 0.255 205 H C 1.018 176.365 175.328 0.032 0.000 0.974 205 H CA 0.872 56.940 56.048 0.033 0.000 1.199 205 H CB 1.425 31.185 29.762 -0.004 0.000 1.447 205 H HN 0.450 nan 8.280 nan 0.000 0.467 206 G N 1.593 110.411 108.800 0.030 0.000 2.155 206 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.257 206 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.257 206 G C 0.116 174.838 174.900 -0.296 0.000 0.983 206 G CA 0.579 45.492 45.100 -0.311 0.000 0.676 206 G HN 0.363 nan 8.290 nan 0.000 0.528 207 I N -0.335 120.171 120.570 -0.105 0.000 2.586 207 I HA 0.430 4.598 4.170 -0.002 0.000 0.288 207 I C -0.395 175.715 176.117 -0.011 0.000 1.147 207 I CA -0.893 60.396 61.300 -0.018 0.000 1.047 207 I CB 2.158 40.159 38.000 0.002 0.000 1.244 207 I HN 0.085 nan 8.210 nan 0.000 0.429 208 c N 5.494 124.112 118.600 0.031 0.000 2.608 208 c HA 0.653 5.222 4.570 -0.002 0.000 0.325 208 c C -0.185 174.030 174.090 0.209 0.000 1.147 208 c CA -0.770 55.601 56.329 0.070 0.000 1.359 208 c CB 1.812 44.232 42.510 -0.150 0.000 1.912 208 c HN 0.441 nan 8.230 nan 0.000 0.466 209 V N 3.566 123.643 119.914 0.272 0.000 2.448 209 V HA 0.574 4.693 4.120 -0.002 0.000 0.295 209 V C -0.411 175.819 176.094 0.226 0.000 1.025 209 V CA -0.373 62.040 62.300 0.189 0.000 0.859 209 V CB 1.767 33.647 31.823 0.095 0.000 0.988 209 V HN 0.685 nan 8.190 nan 0.000 0.431 210 V N 4.191 124.200 119.914 0.158 0.000 2.350 210 V HA 0.431 4.550 4.120 -0.002 0.000 0.285 210 V C -0.298 175.840 176.094 0.073 0.000 1.014 210 V CA -0.694 61.668 62.300 0.103 0.000 0.831 210 V CB 1.471 33.379 31.823 0.142 0.000 1.000 210 V HN 0.788 nan 8.190 nan 0.000 0.433 211 D N 3.306 123.730 120.400 0.040 0.000 2.253 211 D HA 0.235 4.874 4.640 -0.002 0.000 0.249 211 D C 0.169 176.522 176.300 0.089 0.000 1.049 211 D CA 0.036 54.068 54.000 0.053 0.000 0.929 211 D CB 1.303 42.116 40.800 0.022 0.000 1.176 211 D HN 0.685 nan 8.370 nan 0.000 0.437 212 D N 1.056 121.514 120.400 0.096 0.000 2.746 212 D HA -0.245 4.394 4.640 -0.002 0.000 0.236 212 D C 0.838 177.237 176.300 0.164 0.000 1.129 212 D CA 0.290 54.353 54.000 0.105 0.000 0.691 212 D CB -1.379 39.467 40.800 0.077 0.000 1.077 212 D HN 0.503 nan 8.370 nan 0.000 0.432 213 F N 0.270 120.251 119.950 0.051 0.000 2.069 213 F HA -0.159 4.366 4.527 -0.003 0.000 0.298 213 F C 2.065 177.875 175.800 0.016 0.000 1.113 213 F CA 1.316 59.350 58.000 0.056 0.000 1.214 213 F CB 0.098 39.163 39.000 0.107 0.000 0.978 213 F HN 0.085 nan 8.300 nan 0.000 0.474 214 L N -0.225 120.905 121.223 -0.156 0.000 2.664 214 L HA 0.346 4.684 4.340 -0.002 0.000 0.233 214 L C 0.859 177.656 176.870 -0.123 0.000 1.113 214 L CA 0.179 54.824 54.840 -0.324 0.000 0.896 214 L CB -0.277 41.566 42.059 -0.359 0.000 1.163 214 L HN 0.385 nan 8.230 nan 0.000 0.497 215 G N 1.555 110.338 108.800 -0.028 0.000 2.860 215 G HA2 -0.334 3.624 3.960 -0.002 0.000 0.553 215 G HA3 -0.334 3.624 3.960 -0.002 0.000 0.553 215 G C 0.403 175.369 174.900 0.110 0.000 1.439 215 G CA 0.282 45.407 45.100 0.041 0.000 0.879 215 G HN 0.305 nan 8.290 nan 0.000 0.545 216 K N -0.046 120.471 120.400 0.194 0.000 2.116 216 K HA 0.036 4.355 4.320 -0.002 0.000 0.203 216 K C 2.141 178.905 176.600 0.273 0.000 1.052 216 K CA 1.664 58.169 56.287 0.364 0.000 0.952 216 K CB -0.136 32.519 32.500 0.258 0.000 0.729 216 K HN 0.626 nan 8.250 nan 0.000 0.446 217 E N 0.157 120.443 120.200 0.143 0.000 2.051 217 E HA -0.154 4.194 4.350 -0.002 0.000 0.192 217 E C 1.444 178.108 176.600 0.106 0.000 0.991 217 E CA 1.964 58.424 56.400 0.100 0.000 0.799 217 E CB 0.025 29.756 29.700 0.053 0.000 0.748 217 E HN 0.358 nan 8.360 nan 0.000 0.449 218 T N -0.416 114.184 114.554 0.078 0.000 2.812 218 T HA -0.039 4.310 4.350 -0.002 0.000 0.264 218 T C 1.695 176.449 174.700 0.089 0.000 1.042 218 T CA 0.918 63.041 62.100 0.039 0.000 1.140 218 T CB -0.499 68.344 68.868 -0.043 0.000 0.870 218 T HN 0.393 nan 8.240 nan 0.000 0.445 219 G N 1.208 110.094 108.800 0.143 0.000 2.446 219 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.217 219 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.217 219 G C 1.623 176.773 174.900 0.417 0.000 1.168 219 G CA 0.606 45.817 45.100 0.185 0.000 0.771 219 G HN 0.294 nan 8.290 nan 0.000 0.551 220 Q N -0.180 119.904 119.800 0.473 0.000 2.124 220 Q HA -0.070 4.268 4.340 -0.002 0.000 0.202 220 Q C 2.669 178.774 176.000 0.176 0.000 0.977 220 Q CA 1.041 57.022 55.803 0.297 0.000 0.850 220 Q CB -0.357 28.473 28.738 0.154 0.000 0.901 220 Q HN 0.532 nan 8.270 nan 0.000 0.429 221 Q N -0.130 119.753 119.800 0.138 0.000 2.046 221 Q HA -0.091 4.248 4.340 -0.002 0.000 0.200 221 Q C 2.276 178.319 176.000 0.071 0.000 0.975 221 Q CA 0.921 56.772 55.803 0.079 0.000 0.836 221 Q CB -0.150 28.619 28.738 0.053 0.000 0.896 221 Q HN 0.410 nan 8.270 nan 0.000 0.428 222 I N 0.059 120.682 120.570 0.089 0.000 2.163 222 I HA -0.260 3.909 4.170 -0.002 0.000 0.243 222 I C 2.352 178.511 176.117 0.070 0.000 1.085 222 I CA 1.275 62.622 61.300 0.077 0.000 1.347 222 I CB -0.678 37.392 38.000 0.117 0.000 1.044 222 I HN 0.266 nan 8.210 nan 0.000 0.408 223 G N 0.504 109.376 108.800 0.119 0.000 2.513 223 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.219 223 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.219 223 G C 1.290 176.183 174.900 -0.010 0.000 1.160 223 G CA 1.373 46.511 45.100 0.064 0.000 0.767 223 G HN 0.309 nan 8.290 nan 0.000 0.571 224 D N 0.431 120.848 120.400 0.028 0.000 2.117 224 D HA -0.044 4.595 4.640 -0.002 0.000 0.197 224 D C 2.429 178.733 176.300 0.007 0.000 0.987 224 D CA 0.895 54.905 54.000 0.017 0.000 0.829 224 D CB -0.280 40.538 40.800 0.030 0.000 0.961 224 D HN 0.481 nan 8.370 nan 0.000 0.460 225 E N 0.182 120.387 120.200 0.009 0.000 2.051 225 E HA -0.118 4.231 4.350 -0.002 0.000 0.192 225 E C 2.251 178.851 176.600 0.000 0.000 0.991 225 E CA 0.662 57.067 56.400 0.009 0.000 0.799 225 E CB 0.137 29.842 29.700 0.008 0.000 0.748 225 E HN 0.064 nan 8.360 nan 0.000 0.449 226 V N 0.969 120.852 119.914 -0.052 0.000 2.427 226 V HA -0.223 3.896 4.120 -0.002 0.000 0.248 226 V C 2.212 178.235 176.094 -0.119 0.000 1.051 226 V CA 1.593 63.832 62.300 -0.101 0.000 1.048 226 V CB -0.405 31.244 31.823 -0.289 0.000 0.666 226 V HN 0.188 nan 8.190 nan 0.000 0.456 227 R N -0.016 120.375 120.500 -0.182 0.000 2.092 227 R HA -0.090 4.249 4.340 -0.002 0.000 0.231 227 R C 2.434 178.807 176.300 0.122 0.000 1.119 227 R CA 1.365 57.438 56.100 -0.044 0.000 0.970 227 R CB -0.512 29.773 30.300 -0.024 0.000 0.864 227 R HN 0.539 nan 8.270 nan 0.000 0.440 228 A N 1.365 124.236 122.820 0.086 0.000 1.877 228 A HA -0.138 4.180 4.320 -0.002 0.000 0.216 228 A C 2.175 179.842 177.584 0.139 0.000 1.186 228 A CA 1.144 53.241 52.037 0.100 0.000 0.620 228 A CB -0.585 18.451 19.000 0.060 0.000 0.822 228 A HN 0.171 nan 8.150 nan 0.000 0.443 229 L N -1.140 120.180 121.223 0.163 0.000 2.081 229 L HA -0.265 4.073 4.340 -0.002 0.000 0.212 229 L C 2.740 179.840 176.870 0.383 0.000 1.080 229 L CA 1.797 56.761 54.840 0.206 0.000 0.754 229 L CB -0.833 41.306 42.059 0.134 0.000 0.893 229 L HN 0.619 nan 8.230 nan 0.000 0.433 230 H N 0.538 119.841 119.070 0.388 0.000 2.293 230 H HA -0.179 4.376 4.556 -0.002 0.000 0.300 230 H C 1.559 176.987 175.328 0.167 0.000 1.082 230 H CA 2.101 58.312 56.048 0.273 0.000 1.308 230 H CB 0.165 29.984 29.762 0.095 0.000 1.375 230 H HN 0.315 nan 8.280 nan 0.000 0.495 231 D N -0.186 120.347 120.400 0.221 0.000 2.269 231 D HA -0.085 4.554 4.640 -0.002 0.000 0.208 231 D C 1.729 178.063 176.300 0.057 0.000 0.963 231 D CA 1.487 55.570 54.000 0.139 0.000 0.864 231 D CB -0.257 40.643 40.800 0.167 0.000 0.936 231 D HN 0.549 nan 8.370 nan 0.000 0.505 232 T N -3.336 111.260 114.554 0.070 0.000 3.163 232 T HA 0.396 4.745 4.350 -0.002 0.000 0.252 232 T C 1.422 176.144 174.700 0.037 0.000 1.056 232 T CA 0.222 62.350 62.100 0.048 0.000 0.947 232 T CB 0.319 69.218 68.868 0.052 0.000 1.016 232 T HN 0.140 nan 8.240 nan 0.000 0.554 233 G N 2.104 110.918 108.800 0.024 0.000 2.160 233 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.244 233 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.244 233 G C 0.832 175.768 174.900 0.060 0.000 1.022 233 G CA 0.149 45.257 45.100 0.014 0.000 0.741 233 G HN 0.441 nan 8.290 nan 0.000 0.508 234 K N -0.929 119.532 120.400 0.102 0.000 2.432 234 K HA 0.227 4.546 4.320 -0.002 0.000 0.196 234 K C 0.877 177.476 176.600 -0.001 0.000 1.038 234 K CA 0.193 56.502 56.287 0.036 0.000 0.986 234 K CB -0.006 32.481 32.500 -0.021 0.000 0.782 234 K HN 0.461 nan 8.250 nan 0.000 0.485 235 F N 1.427 121.373 119.950 -0.006 0.000 2.370 235 F HA 0.064 4.590 4.527 -0.002 0.000 0.324 235 F C 1.618 177.415 175.800 -0.006 0.000 1.116 235 F CA -0.690 57.312 58.000 0.004 0.000 1.123 235 F CB 0.403 39.419 39.000 0.028 0.000 1.238 235 F HN -0.126 nan 8.300 nan 0.000 0.536 236 T N -1.919 112.742 114.554 0.177 0.000 2.734 236 T HA 0.019 4.368 4.350 -0.002 0.000 0.314 236 T C 0.659 175.421 174.700 0.104 0.000 1.057 236 T CA -0.554 61.615 62.100 0.115 0.000 1.047 236 T CB 0.533 69.454 68.868 0.087 0.000 0.991 236 T HN 0.498 nan 8.240 nan 0.000 0.540 237 D N 0.576 121.010 120.400 0.057 0.000 2.277 237 D HA 0.283 4.921 4.640 -0.002 0.000 0.208 237 D C 1.146 177.457 176.300 0.017 0.000 0.962 237 D CA 1.556 55.575 54.000 0.031 0.000 0.865 237 D CB -0.390 40.422 40.800 0.021 0.000 0.939 237 D HN 1.107 nan 8.370 nan 0.000 0.510 238 G N 0.228 109.038 108.800 0.018 0.000 2.428 238 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.681 238 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.681 238 G C -0.904 173.989 174.900 -0.011 0.000 1.340 238 G CA -0.913 44.181 45.100 -0.010 0.000 0.915 238 G HN 0.092 nan 8.290 nan 0.000 0.645 239 Q N -0.466 119.318 119.800 -0.027 0.000 2.274 239 Q HA 0.302 4.640 4.340 -0.002 0.000 0.280 239 Q C 0.386 176.367 176.000 -0.031 0.000 1.047 239 Q CA -0.529 55.258 55.803 -0.027 0.000 0.907 239 Q CB 0.552 29.262 28.738 -0.047 0.000 1.171 239 Q HN 0.731 nan 8.270 nan 0.000 0.381 240 L N 5.687 126.895 121.223 -0.024 0.000 2.500 240 L HA -0.007 4.331 4.340 -0.002 0.000 0.272 240 L C 0.095 176.944 176.870 -0.035 0.000 1.149 240 L CA 0.651 55.478 54.840 -0.023 0.000 0.897 240 L CB 0.907 42.957 42.059 -0.015 0.000 1.178 240 L HN 0.716 nan 8.230 nan 0.000 0.473 241 V N 2.650 122.546 119.914 -0.031 0.000 2.627 241 V HA 0.186 4.304 4.120 -0.002 0.000 0.239 241 V C 0.785 176.864 176.094 -0.024 0.000 1.077 241 V CA 0.766 63.045 62.300 -0.035 0.000 1.103 241 V CB 0.522 32.329 31.823 -0.027 0.000 0.802 241 V HN 0.777 nan 8.190 nan 0.000 0.482 242 S N 0.467 116.158 115.700 -0.015 0.000 2.594 242 S HA 0.354 4.822 4.470 -0.002 0.000 0.322 242 S C -0.352 174.244 174.600 -0.007 0.000 1.085 242 S CA -0.473 57.722 58.200 -0.009 0.000 1.116 242 S CB 0.860 64.058 63.200 -0.003 0.000 0.979 242 S HN 0.445 nan 8.310 nan 0.000 0.465 243 Q N 4.427 124.222 119.800 -0.008 0.000 2.553 243 Q HA 0.308 4.647 4.340 -0.002 0.000 0.221 243 Q C -0.589 175.409 176.000 -0.003 0.000 1.219 243 Q CA -0.296 55.503 55.803 -0.006 0.000 0.955 243 Q CB -0.008 28.726 28.738 -0.007 0.000 1.399 243 Q HN 0.441 nan 8.270 nan 0.000 0.551 244 K N 0.266 120.665 120.400 -0.002 0.000 2.098 244 K HA 0.229 4.548 4.320 -0.002 0.000 0.244 244 K C 0.989 177.589 176.600 0.000 0.000 1.014 244 K CA 0.149 56.436 56.287 -0.000 0.000 0.917 244 K CB 1.030 33.531 32.500 0.001 0.000 1.072 244 K HN 0.573 nan 8.250 nan 0.000 0.477 245 S N -0.734 114.966 115.700 0.001 0.000 2.387 245 S HA -0.070 4.398 4.470 -0.002 0.000 0.221 245 S C 0.507 175.108 174.600 0.001 0.000 1.041 245 S CA 0.234 58.434 58.200 0.000 0.000 0.959 245 S CB -0.315 62.885 63.200 0.000 0.000 0.843 245 S HN 0.702 nan 8.310 nan 0.000 0.488 246 D N 1.552 121.953 120.400 0.002 0.000 2.493 246 D HA 0.201 4.840 4.640 -0.002 0.000 0.240 246 D C 0.271 176.573 176.300 0.002 0.000 1.142 246 D CA 0.348 54.349 54.000 0.002 0.000 0.872 246 D CB 0.746 41.547 40.800 0.003 0.000 1.173 246 D HN 0.150 nan 8.370 nan 0.000 0.467 247 S N 1.282 116.984 115.700 0.002 0.000 2.539 247 S HA 0.018 4.487 4.470 -0.002 0.000 0.221 247 S C 1.840 176.442 174.600 0.004 0.000 0.987 247 S CA -0.324 57.878 58.200 0.003 0.000 0.929 247 S CB 0.308 63.509 63.200 0.002 0.000 0.832 247 S HN 0.459 nan 8.310 nan 0.000 0.492 248 S N 2.493 118.196 115.700 0.004 0.000 2.420 248 S HA -0.133 4.336 4.470 -0.002 0.000 0.237 248 S C 1.804 176.407 174.600 0.006 0.000 1.023 248 S CA 1.162 59.365 58.200 0.005 0.000 0.991 248 S CB -0.086 63.117 63.200 0.005 0.000 0.792 248 S HN 0.674 nan 8.310 nan 0.000 0.488 249 K N 0.544 120.947 120.400 0.005 0.000 2.438 249 K HA 0.205 4.523 4.320 -0.002 0.000 0.205 249 K C -1.111 175.492 176.600 0.005 0.000 1.033 249 K CA -0.255 56.035 56.287 0.006 0.000 1.089 249 K CB 0.160 32.663 32.500 0.006 0.000 0.857 249 K HN 0.010 nan 8.250 nan 0.000 0.522 250 D N 2.056 122.459 120.400 0.004 0.000 2.443 250 D HA 0.086 4.724 4.640 -0.002 0.000 0.239 250 D C -0.016 176.285 176.300 0.002 0.000 1.136 250 D CA 0.232 54.233 54.000 0.002 0.000 0.879 250 D CB 0.751 41.552 40.800 0.001 0.000 1.195 250 D HN 0.145 nan 8.370 nan 0.000 0.443 251 I N 2.578 123.149 120.570 0.001 0.000 2.377 251 I HA 0.340 4.509 4.170 -0.002 0.000 0.293 251 I C 0.561 176.676 176.117 -0.005 0.000 0.987 251 I CA -0.470 60.831 61.300 0.001 0.000 1.185 251 I CB 1.215 39.217 38.000 0.004 0.000 1.341 251 I HN 0.120 nan 8.210 nan 0.000 0.455 252 R N 2.734 123.231 120.500 -0.005 0.000 2.803 252 R HA 0.739 5.078 4.340 -0.002 0.000 0.276 252 R C 0.244 176.533 176.300 -0.018 0.000 0.978 252 R CA -0.619 55.473 56.100 -0.012 0.000 0.939 252 R CB 2.621 32.916 30.300 -0.009 0.000 1.179 252 R HN 0.829 nan 8.270 nan 0.000 0.472 253 G N 0.074 108.854 108.800 -0.034 0.000 3.407 253 G HA2 0.060 4.019 3.960 -0.002 0.000 0.187 253 G HA3 0.060 4.019 3.960 -0.002 0.000 0.187 253 G C -0.834 173.988 174.900 -0.131 0.000 1.262 253 G CA -0.463 44.609 45.100 -0.047 0.000 0.808 253 G HN 0.733 nan 8.290 nan 0.000 0.687 254 D N 1.166 121.413 120.400 -0.255 0.000 2.493 254 D HA 0.089 4.728 4.640 -0.002 0.000 0.240 254 D C -0.539 175.625 176.300 -0.227 0.000 1.142 254 D CA 0.568 54.244 54.000 -0.540 0.000 0.872 254 D CB 0.939 41.250 40.800 -0.816 0.000 1.173 254 D HN 0.225 nan 8.370 nan 0.000 0.467 255 K N 2.384 122.687 120.400 -0.162 0.000 2.123 255 K HA 0.617 4.936 4.320 -0.002 0.000 0.259 255 K C 0.148 176.875 176.600 0.212 0.000 0.960 255 K CA -0.857 55.461 56.287 0.052 0.000 0.872 255 K CB 1.914 34.467 32.500 0.088 0.000 1.079 255 K HN 0.560 nan 8.250 nan 0.000 0.440 256 I N -2.449 118.238 120.570 0.196 0.000 2.934 256 I HA 0.654 4.823 4.170 -0.002 0.000 0.306 256 I C -0.877 175.124 176.117 -0.194 0.000 1.110 256 I CA -0.672 60.638 61.300 0.017 0.000 1.019 256 I CB 2.624 40.508 38.000 -0.193 0.000 1.227 256 I HN 0.497 nan 8.210 nan 0.000 0.434 257 T N 2.439 116.705 114.554 -0.480 0.000 2.956 257 T HA 0.487 4.836 4.350 -0.002 0.000 0.312 257 T C -2.202 172.257 174.700 -0.402 0.000 1.151 257 T CA -0.262 61.568 62.100 -0.450 0.000 1.024 257 T CB 0.880 69.330 68.868 -0.697 0.000 1.140 257 T HN 0.604 nan 8.240 nan 0.000 0.473 258 W N 4.959 126.193 121.300 -0.110 0.000 2.351 258 W HA 0.672 5.331 4.660 -0.002 0.000 0.311 258 W C -0.128 176.346 176.519 -0.074 0.000 1.168 258 W CA -0.859 56.450 57.345 -0.060 0.000 1.200 258 W CB 0.880 30.328 29.460 -0.021 0.000 1.221 258 W HN 0.337 nan 8.180 nan 0.000 0.519 259 I N 3.225 123.890 120.570 0.159 0.000 2.436 259 I HA 0.073 4.242 4.170 -0.002 0.000 0.289 259 I C 0.990 177.159 176.117 0.086 0.000 1.010 259 I CA -0.980 60.361 61.300 0.068 0.000 1.098 259 I CB 1.760 39.756 38.000 -0.006 0.000 1.266 259 I HN 0.647 nan 8.210 nan 0.000 0.434 260 E N 4.899 125.135 120.200 0.060 0.000 2.122 260 E HA 0.085 4.434 4.350 -0.002 0.000 0.190 260 E C 1.254 177.870 176.600 0.027 0.000 0.977 260 E CA 1.645 58.072 56.400 0.046 0.000 0.820 260 E CB 0.242 29.960 29.700 0.030 0.000 0.770 260 E HN 0.918 nan 8.360 nan 0.000 0.462 261 G N -0.024 108.786 108.800 0.016 0.000 2.227 261 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.168 261 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.168 261 G C 0.850 175.752 174.900 0.003 0.000 1.006 261 G CA 0.168 45.271 45.100 0.005 0.000 0.684 261 G HN 0.221 nan 8.290 nan 0.000 0.489 262 K N 0.161 120.565 120.400 0.006 0.000 2.402 262 K HA 0.312 4.631 4.320 -0.002 0.000 0.204 262 K C 0.450 177.052 176.600 0.004 0.000 1.056 262 K CA -0.161 56.129 56.287 0.004 0.000 1.069 262 K CB 0.771 33.275 32.500 0.006 0.000 0.888 262 K HN 0.381 nan 8.250 nan 0.000 0.546 263 E N 1.879 122.081 120.200 0.004 0.000 2.390 263 E HA 0.072 4.420 4.350 -0.002 0.000 0.261 263 E C -2.533 174.068 176.600 0.002 0.000 1.076 263 E CA -1.914 54.488 56.400 0.003 0.000 0.905 263 E CB 0.127 29.828 29.700 0.002 0.000 0.984 263 E HN -0.118 nan 8.360 nan 0.000 0.427 264 P HA 0.018 nan 4.420 nan 0.000 0.262 264 P C 0.475 177.778 177.300 0.005 0.000 1.182 264 P CA 1.021 64.124 63.100 0.005 0.000 0.761 264 P CB 0.517 32.221 31.700 0.006 0.000 0.795 265 G N 1.835 110.639 108.800 0.006 0.000 2.176 265 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.253 265 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.253 265 G C 0.533 175.435 174.900 0.004 0.000 0.979 265 G CA 0.136 45.241 45.100 0.008 0.000 0.641 265 G HN 0.588 nan 8.290 nan 0.000 0.530 266 C N 0.592 119.892 119.300 -0.000 0.000 3.240 266 C HA 0.407 4.865 4.460 -0.002 0.000 0.271 266 C C 1.783 176.768 174.990 -0.008 0.000 1.534 266 C CA 0.150 59.165 59.018 -0.006 0.000 1.796 266 C CB -0.293 27.441 27.740 -0.009 0.000 2.892 266 C HN 0.617 nan 8.230 nan 0.000 0.566 267 E N 1.256 121.452 120.200 -0.006 0.000 2.216 267 E HA -0.102 4.247 4.350 -0.002 0.000 0.192 267 E C 1.617 178.207 176.600 -0.017 0.000 0.988 267 E CA 1.293 57.688 56.400 -0.009 0.000 0.834 267 E CB -0.016 29.680 29.700 -0.006 0.000 0.772 267 E HN 0.603 nan 8.360 nan 0.000 0.479 268 T N 1.337 115.881 114.554 -0.017 0.000 2.942 268 T HA -0.003 4.346 4.350 -0.002 0.000 0.265 268 T C 2.015 176.688 174.700 -0.044 0.000 1.062 268 T CA 0.460 62.543 62.100 -0.029 0.000 1.139 268 T CB -0.045 68.814 68.868 -0.016 0.000 0.883 268 T HN 0.087 nan 8.240 nan 0.000 0.468 269 I N 1.648 122.199 120.570 -0.032 0.000 2.226 269 I HA -0.101 4.068 4.170 -0.002 0.000 0.245 269 I C 2.932 179.024 176.117 -0.042 0.000 1.100 269 I CA 1.316 62.592 61.300 -0.040 0.000 1.374 269 I CB -0.753 37.231 38.000 -0.027 0.000 1.057 269 I HN 0.313 nan 8.210 nan 0.000 0.413 270 G N 0.939 109.723 108.800 -0.027 0.000 2.440 270 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.218 270 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.218 270 G C 1.764 176.649 174.900 -0.026 0.000 1.154 270 G CA 0.614 45.703 45.100 -0.018 0.000 0.767 270 G HN 0.331 nan 8.290 nan 0.000 0.552 271 L N -0.210 120.989 121.223 -0.040 0.000 2.012 271 L HA -0.079 4.260 4.340 -0.002 0.000 0.210 271 L C 2.695 179.519 176.870 -0.077 0.000 1.073 271 L CA 1.529 56.337 54.840 -0.055 0.000 0.748 271 L CB -0.247 41.773 42.059 -0.065 0.000 0.891 271 L HN 0.282 nan 8.230 nan 0.000 0.431 272 L N -0.246 120.909 121.223 -0.113 0.000 2.043 272 L HA -0.280 4.058 4.340 -0.002 0.000 0.212 272 L C 2.339 179.184 176.870 -0.041 0.000 1.075 272 L CA 2.070 56.822 54.840 -0.146 0.000 0.752 272 L CB -0.418 41.492 42.059 -0.249 0.000 0.891 272 L HN 0.293 nan 8.230 nan 0.000 0.432 273 M N -1.525 118.056 119.600 -0.031 0.000 2.099 273 M HA -0.181 4.297 4.480 -0.002 0.000 0.262 273 M C 2.346 178.679 176.300 0.055 0.000 1.067 273 M CA 1.840 57.146 55.300 0.009 0.000 1.124 273 M CB -0.434 32.165 32.600 -0.002 0.000 1.353 273 M HN 0.228 nan 8.290 nan 0.000 0.410 274 S N 0.150 115.869 115.700 0.032 0.000 2.383 274 S HA -0.116 4.353 4.470 -0.002 0.000 0.229 274 S C 2.042 176.682 174.600 0.066 0.000 1.030 274 S CA 1.604 59.829 58.200 0.043 0.000 1.002 274 S CB -0.180 63.030 63.200 0.016 0.000 0.829 274 S HN 0.420 nan 8.310 nan 0.000 0.467 275 S N 1.369 117.106 115.700 0.061 0.000 2.387 275 S HA 0.037 4.505 4.470 -0.002 0.000 0.226 275 S C 1.876 176.639 174.600 0.270 0.000 1.026 275 S CA 0.993 59.263 58.200 0.117 0.000 0.972 275 S CB -0.295 62.906 63.200 0.003 0.000 0.814 275 S HN 0.448 nan 8.310 nan 0.000 0.477 276 M N 1.489 121.236 119.600 0.245 0.000 2.080 276 M HA -0.152 4.327 4.480 -0.002 0.000 0.260 276 M C 1.687 178.100 176.300 0.189 0.000 1.068 276 M CA 1.370 56.799 55.300 0.214 0.000 1.109 276 M CB -0.698 31.997 32.600 0.159 0.000 1.342 276 M HN 0.115 nan 8.290 nan 0.000 0.405 277 D N 0.675 121.197 120.400 0.203 0.000 2.123 277 D HA -0.156 4.483 4.640 -0.002 0.000 0.196 277 D C 1.589 177.920 176.300 0.051 0.000 0.992 277 D CA 1.312 55.413 54.000 0.168 0.000 0.833 277 D CB -0.471 40.425 40.800 0.161 0.000 0.954 277 D HN 0.305 nan 8.370 nan 0.000 0.455 278 D N -0.041 120.401 120.400 0.069 0.000 2.117 278 D HA -0.064 4.575 4.640 -0.002 0.000 0.198 278 D C 2.352 178.689 176.300 0.061 0.000 0.982 278 D CA 0.348 54.364 54.000 0.026 0.000 0.828 278 D CB -0.261 40.607 40.800 0.114 0.000 0.967 278 D HN 0.220 nan 8.370 nan 0.000 0.464 279 L N 0.394 121.704 121.223 0.145 0.000 2.017 279 L HA -0.139 4.199 4.340 -0.002 0.000 0.208 279 L C 2.406 179.269 176.870 -0.013 0.000 1.073 279 L CA 0.650 55.577 54.840 0.144 0.000 0.745 279 L CB -0.317 41.846 42.059 0.174 0.000 0.894 279 L HN 0.064 nan 8.230 nan 0.000 0.432 280 I N -0.070 120.426 120.570 -0.122 0.000 2.226 280 I HA -0.280 3.888 4.170 -0.002 0.000 0.245 280 I C 2.696 178.714 176.117 -0.164 0.000 1.100 280 I CA 1.401 62.544 61.300 -0.261 0.000 1.374 280 I CB -0.876 36.790 38.000 -0.557 0.000 1.057 280 I HN 0.266 nan 8.210 nan 0.000 0.413 281 R N 0.026 120.436 120.500 -0.151 0.000 2.105 281 R HA -0.180 4.158 4.340 -0.002 0.000 0.239 281 R C 2.241 178.427 176.300 -0.190 0.000 1.135 281 R CA 1.209 57.203 56.100 -0.176 0.000 0.967 281 R CB -0.218 29.929 30.300 -0.255 0.000 0.861 281 R HN 0.431 nan 8.270 nan 0.000 0.442 282 H N -2.039 117.012 119.070 -0.032 0.000 2.547 282 H HA 0.035 4.590 4.556 -0.002 0.000 0.272 282 H C 1.162 176.462 175.328 -0.048 0.000 0.989 282 H CA 0.754 56.785 56.048 -0.028 0.000 1.214 282 H CB 0.164 29.916 29.762 -0.017 0.000 1.389 282 H HN 0.281 nan 8.280 nan 0.000 0.577 283 C N 0.700 120.006 119.300 0.010 0.000 2.906 283 C HA 0.151 4.610 4.460 -0.002 0.000 0.274 283 C C 1.147 176.129 174.990 -0.014 0.000 1.257 283 C CA -0.860 58.138 59.018 -0.034 0.000 1.695 283 C CB -0.892 26.774 27.740 -0.124 0.000 1.958 283 C HN 0.330 nan 8.230 nan 0.000 0.619 284 N N 0.732 119.428 118.700 -0.008 0.000 2.492 284 N HA 0.357 5.096 4.740 -0.002 0.000 0.262 284 N C 1.191 176.716 175.510 0.025 0.000 1.202 284 N CA 1.689 54.744 53.050 0.009 0.000 0.926 284 N CB 0.903 39.392 38.487 0.003 0.000 1.078 284 N HN 0.555 nan 8.380 nan 0.000 0.454 285 G N 2.865 111.691 108.800 0.042 0.000 2.358 285 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.224 285 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.224 285 G C 0.955 175.877 174.900 0.036 0.000 1.073 285 G CA 0.233 45.354 45.100 0.036 0.000 0.635 285 G HN 0.582 nan 8.290 nan 0.000 0.509 286 K N -0.025 120.397 120.400 0.037 0.000 2.361 286 K HA 0.388 4.706 4.320 -0.002 0.000 0.194 286 K C 0.598 177.234 176.600 0.060 0.000 1.032 286 K CA -0.096 56.208 56.287 0.028 0.000 1.048 286 K CB 0.328 32.833 32.500 0.009 0.000 0.842 286 K HN 0.358 nan 8.250 nan 0.000 0.526 287 L N 1.615 122.909 121.223 0.119 0.000 2.268 287 L HA 0.202 4.541 4.340 -0.002 0.000 0.289 287 L C 0.987 178.030 176.870 0.289 0.000 1.064 287 L CA -0.251 54.758 54.840 0.282 0.000 0.824 287 L CB 0.457 42.721 42.059 0.342 0.000 1.202 287 L HN 0.302 nan 8.230 nan 0.000 0.433 288 G N 3.288 112.181 108.800 0.154 0.000 2.582 288 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.288 288 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.288 288 G C 0.514 175.286 174.900 -0.214 0.000 1.247 288 G CA 0.338 45.323 45.100 -0.191 0.000 0.972 288 G HN 0.777 nan 8.290 nan 0.000 0.557 289 S N -0.684 114.771 115.700 -0.407 0.000 2.574 289 S HA 0.507 4.976 4.470 -0.002 0.000 0.242 289 S C 0.389 174.883 174.600 -0.177 0.000 0.982 289 S CA -0.234 57.824 58.200 -0.237 0.000 0.977 289 S CB -0.015 63.059 63.200 -0.209 0.000 0.814 289 S HN 0.597 nan 8.310 nan 0.000 0.464 290 Y N 1.856 122.146 120.300 -0.016 0.000 2.357 290 Y HA 0.418 4.966 4.550 -0.002 0.000 0.340 290 Y C 0.874 176.793 175.900 0.032 0.000 1.260 290 Y CA -0.597 57.510 58.100 0.011 0.000 1.425 290 Y CB 0.608 39.091 38.460 0.038 0.000 1.326 290 Y HN -0.044 nan 8.280 nan 0.000 0.580 291 K N 3.755 124.293 120.400 0.230 0.000 2.527 291 K HA 0.340 4.659 4.320 -0.002 0.000 0.240 291 K C -1.006 175.684 176.600 0.150 0.000 0.989 291 K CA -0.251 56.123 56.287 0.145 0.000 0.985 291 K CB 0.996 33.553 32.500 0.095 0.000 1.221 291 K HN 0.607 nan 8.250 nan 0.000 0.458 292 I N 2.895 123.553 120.570 0.146 0.000 2.505 292 I HA -0.016 4.152 4.170 -0.002 0.000 0.287 292 I C 1.155 177.365 176.117 0.155 0.000 1.104 292 I CA 0.326 61.723 61.300 0.162 0.000 1.387 292 I CB 0.068 38.156 38.000 0.146 0.000 1.404 292 I HN 0.586 nan 8.210 nan 0.000 0.528 293 N N 4.082 122.889 118.700 0.179 0.000 2.194 293 N HA 0.364 5.102 4.740 -0.002 0.000 0.231 293 N C 0.094 175.700 175.510 0.160 0.000 1.247 293 N CA -0.493 52.639 53.050 0.137 0.000 0.884 293 N CB 1.045 39.584 38.487 0.087 0.000 1.146 293 N HN 0.678 nan 8.380 nan 0.000 0.516 294 G N 0.559 109.513 108.800 0.257 0.000 2.556 294 G HA2 0.481 4.440 3.960 -0.002 0.000 0.294 294 G HA3 0.481 4.440 3.960 -0.002 0.000 0.294 294 G C -1.721 173.415 174.900 0.393 0.000 1.516 294 G CA -1.089 44.190 45.100 0.299 0.000 0.824 294 G HN 0.380 nan 8.290 nan 0.000 0.535 295 R N -1.452 119.210 120.500 0.269 0.000 2.831 295 R HA 0.859 5.198 4.340 -0.002 0.000 0.266 295 R C 0.211 176.600 176.300 0.149 0.000 1.051 295 R CA -0.528 55.562 56.100 -0.016 0.000 0.943 295 R CB 0.792 30.772 30.300 -0.533 0.000 1.228 295 R HN 0.752 nan 8.270 nan 0.000 0.467 296 T N -1.238 113.319 114.554 0.004 0.000 2.816 296 T HA 0.287 4.636 4.350 -0.002 0.000 0.282 296 T C 0.157 174.925 174.700 0.113 0.000 0.993 296 T CA -0.863 61.332 62.100 0.160 0.000 0.994 296 T CB 0.623 69.665 68.868 0.290 0.000 1.025 296 T HN 0.478 nan 8.240 nan 0.000 0.529 297 K N 0.383 120.881 120.400 0.163 0.000 2.402 297 K HA 0.366 4.685 4.320 -0.002 0.000 0.265 297 K C 0.466 177.237 176.600 0.284 0.000 0.978 297 K CA -0.250 56.162 56.287 0.208 0.000 0.913 297 K CB 0.061 32.710 32.500 0.249 0.000 0.954 297 K HN 0.824 nan 8.250 nan 0.000 0.511 298 A N 2.117 125.035 122.820 0.163 0.000 2.409 298 A HA 0.192 4.510 4.320 -0.002 0.000 0.262 298 A C -0.199 177.380 177.584 -0.008 0.000 1.113 298 A CA -0.226 51.829 52.037 0.030 0.000 0.790 298 A CB 0.146 19.124 19.000 -0.037 0.000 1.046 298 A HN 0.720 nan 8.150 nan 0.000 0.496 299 M N 4.421 123.877 119.600 -0.240 0.000 2.061 299 M HA 0.396 4.874 4.480 -0.002 0.000 0.346 299 M C -1.379 174.699 176.300 -0.370 0.000 1.112 299 M CA -0.430 54.507 55.300 -0.606 0.000 1.021 299 M CB 0.586 32.713 32.600 -0.789 0.000 1.530 299 M HN 0.408 nan 8.290 nan 0.000 0.437 300 V N 4.728 124.454 119.914 -0.313 0.000 2.432 300 V HA 0.666 4.785 4.120 -0.002 0.000 0.275 300 V C 0.188 176.304 176.094 0.036 0.000 1.043 300 V CA -0.574 61.662 62.300 -0.107 0.000 0.925 300 V CB 0.891 32.660 31.823 -0.090 0.000 0.985 300 V HN 0.900 nan 8.190 nan 0.000 0.466 301 A N 4.051 126.965 122.820 0.156 0.000 2.355 301 A HA 0.704 5.023 4.320 -0.002 0.000 0.317 301 A C -0.606 177.115 177.584 0.229 0.000 1.094 301 A CA -0.473 51.658 52.037 0.156 0.000 0.764 301 A CB 1.564 20.588 19.000 0.040 0.000 1.230 301 A HN 0.966 nan 8.150 nan 0.000 0.448 302 C N 3.201 122.519 119.300 0.031 0.000 2.344 302 C HA 0.689 5.148 4.460 -0.002 0.000 0.326 302 C C -1.398 173.394 174.990 -0.329 0.000 1.201 302 C CA -0.840 58.026 59.018 -0.253 0.000 1.410 302 C CB -1.054 26.367 27.740 -0.530 0.000 2.070 302 C HN 0.694 nan 8.230 nan 0.000 0.445 303 Y N 7.407 127.590 120.300 -0.194 0.000 2.404 303 Y HA 0.277 4.826 4.550 -0.002 0.000 0.344 303 Y C -1.100 174.694 175.900 -0.177 0.000 0.995 303 Y CA -1.903 56.121 58.100 -0.128 0.000 1.201 303 Y CB 0.718 39.127 38.460 -0.085 0.000 1.151 303 Y HN 0.584 nan 8.280 nan 0.000 0.517 304 P HA 0.007 nan 4.420 nan 0.000 0.237 304 P C 0.794 178.076 177.300 -0.031 0.000 1.178 304 P CA 1.411 64.461 63.100 -0.083 0.000 0.766 304 P CB 0.510 32.183 31.700 -0.045 0.000 0.876 305 G N 1.529 110.337 108.800 0.014 0.000 2.130 305 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.216 305 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.216 305 G C 0.234 175.157 174.900 0.038 0.000 0.999 305 G CA 0.134 45.255 45.100 0.035 0.000 0.686 305 G HN 0.514 nan 8.290 nan 0.000 0.515 306 N N 0.142 118.852 118.700 0.017 0.000 2.321 306 N HA 0.438 5.177 4.740 -0.002 0.000 0.242 306 N C 1.456 176.977 175.510 0.019 0.000 1.141 306 N CA 0.149 53.224 53.050 0.041 0.000 0.864 306 N CB 0.158 38.663 38.487 0.030 0.000 1.100 306 N HN 1.551 nan 8.380 nan 0.000 0.510 307 G N -0.026 108.699 108.800 -0.126 0.000 2.148 307 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.254 307 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.254 307 G C 0.172 174.965 174.900 -0.178 0.000 0.981 307 G CA 0.629 45.535 45.100 -0.324 0.000 0.670 307 G HN 0.799 nan 8.290 nan 0.000 0.528 308 T N -1.393 113.116 114.554 -0.075 0.000 2.904 308 T HA 0.710 5.059 4.350 -0.002 0.000 0.290 308 T C 0.964 175.703 174.700 0.065 0.000 1.018 308 T CA 0.607 62.715 62.100 0.014 0.000 1.075 308 T CB 2.393 71.294 68.868 0.056 0.000 0.986 308 T HN 1.421 nan 8.240 nan 0.000 0.523 309 G N 0.200 109.064 108.800 0.106 0.000 3.214 309 G HA2 0.553 4.511 3.960 -0.002 0.000 0.188 309 G HA3 0.553 4.511 3.960 -0.002 0.000 0.188 309 G C -1.941 173.160 174.900 0.336 0.000 1.126 309 G CA -0.889 44.292 45.100 0.135 0.000 0.796 309 G HN 0.755 nan 8.290 nan 0.000 0.631 310 Y N 0.423 120.798 120.300 0.125 0.000 2.362 310 Y HA 0.450 4.999 4.550 -0.002 0.000 0.326 310 Y C 0.267 176.228 175.900 0.101 0.000 1.083 310 Y CA -1.098 57.087 58.100 0.143 0.000 1.073 310 Y CB 1.642 40.231 38.460 0.214 0.000 1.211 310 Y HN 0.624 nan 8.280 nan 0.000 0.433 311 V N 3.134 123.035 119.914 -0.022 0.000 3.139 311 V HA 0.299 4.418 4.120 -0.002 0.000 0.307 311 V C 0.392 176.654 176.094 0.279 0.000 1.095 311 V CA -0.749 61.590 62.300 0.066 0.000 1.160 311 V CB 0.514 32.302 31.823 -0.059 0.000 1.003 311 V HN 0.907 nan 8.190 nan 0.000 0.489 312 R N 3.685 124.294 120.500 0.182 0.000 2.504 312 R HA 0.184 4.523 4.340 -0.002 0.000 0.291 312 R C 0.118 176.547 176.300 0.214 0.000 0.974 312 R CA 0.960 57.157 56.100 0.163 0.000 1.077 312 R CB -0.192 30.108 30.300 0.001 0.000 0.926 312 R HN 1.193 nan 8.270 nan 0.000 0.407 313 H N 0.534 119.596 119.070 -0.012 0.000 2.960 313 H HA 0.475 5.030 4.556 -0.002 0.000 0.323 313 H C -1.593 173.707 175.328 -0.047 0.000 1.326 313 H CA -0.977 55.071 56.048 0.001 0.000 1.124 313 H CB 0.890 30.712 29.762 0.100 0.000 1.853 313 H HN 0.274 nan 8.280 nan 0.000 0.536 314 V N 1.780 121.728 119.914 0.057 0.000 2.448 314 V HA 0.078 4.197 4.120 -0.002 0.000 0.295 314 V C 0.357 176.610 176.094 0.265 0.000 1.025 314 V CA -0.416 61.950 62.300 0.110 0.000 0.859 314 V CB 1.556 33.467 31.823 0.148 0.000 0.988 314 V HN 0.772 nan 8.190 nan 0.000 0.431 315 D N 2.761 123.404 120.400 0.405 0.000 2.092 315 D HA -0.117 4.522 4.640 -0.002 0.000 0.193 315 D C 1.017 177.418 176.300 0.168 0.000 0.994 315 D CA 1.849 56.095 54.000 0.409 0.000 0.828 315 D CB 0.044 41.208 40.800 0.606 0.000 0.963 315 D HN 0.575 nan 8.370 nan 0.000 0.450 316 N N -0.238 118.560 118.700 0.163 0.000 2.776 316 N HA 0.140 4.879 4.740 -0.002 0.000 0.245 316 N C -2.260 173.324 175.510 0.123 0.000 1.121 316 N CA -1.666 51.441 53.050 0.094 0.000 0.852 316 N CB 1.561 40.083 38.487 0.059 0.000 1.142 316 N HN -0.140 nan 8.380 nan 0.000 0.514 317 P HA 0.076 nan 4.420 nan 0.000 0.230 317 P C -0.379 176.982 177.300 0.101 0.000 1.168 317 P CA 0.818 63.985 63.100 0.112 0.000 0.793 317 P CB 0.479 32.243 31.700 0.106 0.000 0.851 318 N N -0.664 118.105 118.700 0.115 0.000 2.351 318 N HA 0.296 5.035 4.740 -0.002 0.000 0.254 318 N C 0.151 175.728 175.510 0.111 0.000 1.241 318 N CA 0.102 53.229 53.050 0.128 0.000 0.883 318 N CB 0.508 39.102 38.487 0.180 0.000 1.202 318 N HN -0.014 nan 8.380 nan 0.000 0.512 319 G N 2.617 111.462 108.800 0.075 0.000 2.256 319 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.272 319 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.272 319 G C 0.204 175.085 174.900 -0.030 0.000 1.076 319 G CA 0.443 45.554 45.100 0.018 0.000 0.882 319 G HN 0.584 nan 8.290 nan 0.000 0.497 320 D N -1.079 119.359 120.400 0.063 0.000 2.328 320 D HA 0.391 5.029 4.640 -0.002 0.000 0.226 320 D C 1.819 178.214 176.300 0.157 0.000 1.066 320 D CA 0.693 54.754 54.000 0.102 0.000 0.861 320 D CB -0.244 40.720 40.800 0.274 0.000 0.912 320 D HN 1.544 nan 8.370 nan 0.000 0.521 321 G N 0.122 109.006 108.800 0.140 0.000 2.254 321 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.225 321 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.225 321 G C 0.292 175.363 174.900 0.286 0.000 1.003 321 G CA -0.323 44.929 45.100 0.254 0.000 0.622 321 G HN 0.415 nan 8.290 nan 0.000 0.507 322 R N 0.775 121.349 120.500 0.124 0.000 2.316 322 R HA 0.456 4.795 4.340 -0.002 0.000 0.314 322 R C 1.620 177.906 176.300 -0.024 0.000 1.069 322 R CA 0.230 56.282 56.100 -0.080 0.000 0.959 322 R CB 0.462 30.635 30.300 -0.212 0.000 0.987 322 R HN 0.656 nan 8.270 nan 0.000 0.446 323 C N 0.290 119.548 119.300 -0.070 0.000 2.689 323 C HA 0.360 4.819 4.460 -0.002 0.000 0.336 323 C C 0.540 175.577 174.990 0.078 0.000 1.304 323 C CA -0.394 58.511 59.018 -0.189 0.000 1.860 323 C CB 0.149 27.433 27.740 -0.761 0.000 2.405 323 C HN 0.399 nan 8.230 nan 0.000 0.557 324 V N 2.315 122.307 119.914 0.130 0.000 2.577 324 V HA 0.462 4.581 4.120 -0.002 0.000 0.303 324 V C -0.439 175.694 176.094 0.065 0.000 1.042 324 V CA 0.167 62.561 62.300 0.156 0.000 0.872 324 V CB 1.863 33.786 31.823 0.166 0.000 0.998 324 V HN 0.444 nan 8.190 nan 0.000 0.423 325 T N 3.325 117.737 114.554 -0.235 0.000 2.799 325 T HA 0.400 4.749 4.350 -0.002 0.000 0.286 325 T C -0.503 173.786 174.700 -0.685 0.000 0.973 325 T CA -0.203 61.518 62.100 -0.632 0.000 1.035 325 T CB 1.008 69.189 68.868 -1.145 0.000 0.932 325 T HN 0.701 nan 8.240 nan 0.000 0.469 326 C N 4.759 123.674 119.300 -0.641 0.000 2.346 326 C HA 0.660 5.119 4.460 -0.002 0.000 0.326 326 C C -0.430 174.165 174.990 -0.660 0.000 1.224 326 C CA -0.779 57.836 59.018 -0.672 0.000 1.408 326 C CB -0.863 26.625 27.740 -0.420 0.000 2.089 326 C HN 0.813 nan 8.230 nan 0.000 0.456 327 I N 4.161 124.348 120.570 -0.637 0.000 2.545 327 I HA 0.382 4.551 4.170 -0.002 0.000 0.292 327 I C -1.009 174.757 176.117 -0.584 0.000 1.040 327 I CA -0.743 60.189 61.300 -0.613 0.000 1.068 327 I CB 1.816 39.430 38.000 -0.645 0.000 1.251 327 I HN 0.582 nan 8.210 nan 0.000 0.424 328 Y N 5.930 125.849 120.300 -0.635 0.000 2.364 328 Y HA 0.533 5.081 4.550 -0.002 0.000 0.340 328 Y C -1.444 174.171 175.900 -0.475 0.000 0.975 328 Y CA -0.571 57.247 58.100 -0.471 0.000 1.089 328 Y CB 1.278 39.583 38.460 -0.258 0.000 1.192 328 Y HN 0.368 nan 8.280 nan 0.000 0.454 329 Y N 5.743 125.625 120.300 -0.695 0.000 2.420 329 Y HA 0.445 4.994 4.550 -0.002 0.000 0.334 329 Y C 0.128 175.650 175.900 -0.630 0.000 1.094 329 Y CA -0.775 57.022 58.100 -0.506 0.000 1.126 329 Y CB 1.679 39.910 38.460 -0.382 0.000 1.217 329 Y HN 0.589 nan 8.280 nan 0.000 0.462 330 L N 2.172 123.348 121.223 -0.079 0.000 3.069 330 L HA 0.262 4.601 4.340 -0.002 0.000 0.271 330 L C -0.492 176.566 176.870 0.314 0.000 1.201 330 L CA 0.053 54.922 54.840 0.047 0.000 1.015 330 L CB 0.169 42.296 42.059 0.115 0.000 1.371 330 L HN 0.632 nan 8.230 nan 0.000 0.574 331 N N 2.080 120.926 118.700 0.242 0.000 2.589 331 N HA 0.155 4.893 4.740 -0.002 0.000 0.232 331 N C -0.300 175.403 175.510 0.321 0.000 1.015 331 N CA -0.224 52.983 53.050 0.262 0.000 0.931 331 N CB 1.168 39.694 38.487 0.065 0.000 1.150 331 N HN 0.009 nan 8.380 nan 0.000 0.512 332 K N 1.400 121.927 120.400 0.211 0.000 2.511 332 K HA -0.072 4.247 4.320 -0.002 0.000 0.280 332 K C 0.045 176.700 176.600 0.091 0.000 1.008 332 K CA 0.401 56.688 56.287 -0.000 0.000 1.050 332 K CB 0.440 32.840 32.500 -0.167 0.000 0.889 332 K HN 0.491 nan 8.250 nan 0.000 0.484 333 D N 0.993 121.433 120.400 0.067 0.000 2.792 333 D HA -0.256 4.383 4.640 -0.002 0.000 0.231 333 D C -0.104 176.262 176.300 0.110 0.000 1.160 333 D CA 0.758 54.795 54.000 0.062 0.000 0.697 333 D CB -0.958 39.839 40.800 -0.005 0.000 1.070 333 D HN 0.593 nan 8.370 nan 0.000 0.426 334 W N 1.575 122.871 121.300 -0.006 0.000 2.322 334 W HA 0.148 4.807 4.660 -0.003 0.000 0.328 334 W C 0.095 176.596 176.519 -0.029 0.000 1.395 334 W CA 0.423 57.756 57.345 -0.020 0.000 1.267 334 W CB 0.568 30.007 29.460 -0.035 0.000 1.259 334 W HN -0.072 nan 8.180 nan 0.000 0.560 335 D N 4.603 124.735 120.400 -0.447 0.000 2.471 335 D HA 0.394 5.033 4.640 -0.002 0.000 0.245 335 D C 0.718 176.755 176.300 -0.438 0.000 1.116 335 D CA -0.187 53.635 54.000 -0.297 0.000 0.853 335 D CB 1.647 42.321 40.800 -0.209 0.000 1.123 335 D HN 0.369 nan 8.370 nan 0.000 0.540 336 A N 4.730 127.465 122.820 -0.141 0.000 2.014 336 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 336 A C 1.881 179.443 177.584 -0.037 0.000 1.163 336 A CA 0.803 52.842 52.037 0.004 0.000 0.652 336 A CB -0.158 18.945 19.000 0.172 0.000 0.808 336 A HN 0.467 nan 8.150 nan 0.000 0.449 337 K N -0.235 120.132 120.400 -0.056 0.000 2.281 337 K HA -0.058 4.260 4.320 -0.002 0.000 0.203 337 K C 1.692 178.246 176.600 -0.077 0.000 1.046 337 K CA 1.231 57.489 56.287 -0.048 0.000 0.938 337 K CB -0.340 32.131 32.500 -0.047 0.000 0.737 337 K HN 0.411 nan 8.250 nan 0.000 0.458 338 V N -0.634 119.198 119.914 -0.137 0.000 2.690 338 V HA 0.015 4.134 4.120 -0.002 0.000 0.240 338 V C 1.689 177.687 176.094 -0.160 0.000 1.078 338 V CA 1.095 63.297 62.300 -0.162 0.000 1.102 338 V CB 0.472 32.174 31.823 -0.201 0.000 0.800 338 V HN 0.106 nan 8.190 nan 0.000 0.479 339 S N -1.356 114.188 115.700 -0.260 0.000 2.540 339 S HA 0.484 4.952 4.470 -0.002 0.000 0.222 339 S C 0.908 175.519 174.600 0.018 0.000 1.008 339 S CA 0.605 58.619 58.200 -0.310 0.000 0.939 339 S CB 0.730 63.287 63.200 -1.072 0.000 0.865 339 S HN 0.869 nan 8.310 nan 0.000 0.499 340 G N 1.265 110.134 108.800 0.116 0.000 2.525 340 G HA2 0.078 4.037 3.960 -0.002 0.000 0.248 340 G HA3 0.078 4.037 3.960 -0.002 0.000 0.248 340 G C 0.657 175.764 174.900 0.345 0.000 1.238 340 G CA -0.199 45.038 45.100 0.228 0.000 0.926 340 G HN 1.380 nan 8.290 nan 0.000 0.574 341 G N -1.318 107.581 108.800 0.165 0.000 2.143 341 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.248 341 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.248 341 G C 0.565 175.418 174.900 -0.079 0.000 0.991 341 G CA 0.719 45.845 45.100 0.043 0.000 0.689 341 G HN 1.548 nan 8.290 nan 0.000 0.522 342 I N 0.383 120.943 120.570 -0.017 0.000 2.775 342 I HA 0.102 4.271 4.170 -0.002 0.000 0.290 342 I C 0.987 177.019 176.117 -0.142 0.000 1.203 342 I CA -0.371 60.875 61.300 -0.091 0.000 1.433 342 I CB 0.625 38.594 38.000 -0.051 0.000 1.354 342 I HN 0.185 nan 8.210 nan 0.000 0.579 343 L N 8.160 129.279 121.223 -0.173 0.000 2.278 343 L HA 0.293 4.632 4.340 -0.002 0.000 0.287 343 L C 0.081 176.854 176.870 -0.163 0.000 1.072 343 L CA 0.141 54.905 54.840 -0.127 0.000 0.819 343 L CB 0.438 42.438 42.059 -0.097 0.000 1.176 343 L HN 0.499 nan 8.230 nan 0.000 0.435 344 R N 5.937 126.327 120.500 -0.183 0.000 2.215 344 R HA 0.585 4.924 4.340 -0.002 0.000 0.336 344 R C -1.065 174.988 176.300 -0.411 0.000 0.996 344 R CA -0.449 55.430 56.100 -0.368 0.000 0.847 344 R CB 0.475 30.459 30.300 -0.527 0.000 1.127 344 R HN 0.772 nan 8.270 nan 0.000 0.465 345 I N 4.381 124.705 120.570 -0.409 0.000 2.498 345 I HA 0.315 4.484 4.170 -0.002 0.000 0.301 345 I C -0.546 175.352 176.117 -0.364 0.000 0.984 345 I CA -0.745 60.367 61.300 -0.314 0.000 1.204 345 I CB 1.414 39.230 38.000 -0.307 0.000 1.362 345 I HN 0.594 nan 8.210 nan 0.000 0.471 346 F N 4.396 124.380 119.950 0.057 0.000 2.622 346 F HA 0.362 4.888 4.527 -0.001 0.000 0.338 346 F C -2.278 173.579 175.800 0.095 0.000 1.334 346 F CA -1.937 56.136 58.000 0.123 0.000 1.179 346 F CB 0.412 39.483 39.000 0.120 0.000 1.471 346 F HN 0.153 nan 8.300 nan 0.000 0.576 347 P HA -0.101 nan 4.420 nan 0.000 0.263 347 P C 0.252 177.657 177.300 0.175 0.000 1.175 347 P CA 0.268 63.471 63.100 0.173 0.000 0.761 347 P CB 0.602 32.383 31.700 0.135 0.000 0.794 348 E N 2.137 122.435 120.200 0.163 0.000 2.829 348 E HA -0.029 4.320 4.350 -0.002 0.000 0.264 348 E C 0.993 177.659 176.600 0.110 0.000 0.922 348 E CA 0.977 57.456 56.400 0.130 0.000 0.960 348 E CB -0.269 29.504 29.700 0.122 0.000 0.918 348 E HN 0.778 nan 8.360 nan 0.000 0.497 349 G N 4.187 113.042 108.800 0.092 0.000 2.421 349 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.300 349 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.300 349 G C -0.307 174.638 174.900 0.075 0.000 0.974 349 G CA 0.829 45.973 45.100 0.073 0.000 1.062 349 G HN 0.398 nan 8.290 nan 0.000 0.514 350 K N -0.208 120.247 120.400 0.090 0.000 2.426 350 K HA 0.596 4.915 4.320 -0.002 0.000 0.254 350 K C 0.323 176.965 176.600 0.071 0.000 0.936 350 K CA -0.375 55.956 56.287 0.073 0.000 0.801 350 K CB 1.899 34.445 32.500 0.077 0.000 1.139 350 K HN 0.416 nan 8.250 nan 0.000 0.424 351 A N 3.576 126.417 122.820 0.035 0.000 2.770 351 A HA 0.114 4.433 4.320 -0.002 0.000 0.292 351 A C -0.147 177.403 177.584 -0.058 0.000 1.604 351 A CA 0.707 52.743 52.037 -0.002 0.000 1.271 351 A CB -0.261 18.731 19.000 -0.012 0.000 1.075 351 A HN 0.624 nan 8.150 nan 0.000 0.573 352 Q N 0.761 120.510 119.800 -0.085 0.000 3.044 352 Q HA 0.470 4.809 4.340 -0.002 0.000 0.299 352 Q C -1.412 174.462 176.000 -0.210 0.000 0.896 352 Q CA -0.563 55.066 55.803 -0.290 0.000 0.802 352 Q CB 0.274 28.889 28.738 -0.205 0.000 1.649 352 Q HN 0.552 nan 8.270 nan 0.000 0.483 353 F N 0.117 120.038 119.950 -0.049 0.000 2.629 353 F HA 1.059 5.585 4.527 -0.003 0.000 0.386 353 F C -0.088 175.602 175.800 -0.183 0.000 1.135 353 F CA -0.906 56.971 58.000 -0.205 0.000 1.116 353 F CB 0.968 39.657 39.000 -0.518 0.000 1.426 353 F HN 0.509 nan 8.300 nan 0.000 0.501 354 A N 0.438 123.268 122.820 0.015 0.000 2.357 354 A HA 0.571 4.890 4.320 -0.002 0.000 0.295 354 A C -1.756 175.779 177.584 -0.082 0.000 1.121 354 A CA -0.642 51.372 52.037 -0.038 0.000 0.742 354 A CB 0.435 19.390 19.000 -0.076 0.000 1.181 354 A HN 0.618 nan 8.150 nan 0.000 0.454 355 D N 1.646 122.021 120.400 -0.042 0.000 2.198 355 D HA 0.582 5.220 4.640 -0.002 0.000 0.245 355 D C -0.598 175.650 176.300 -0.086 0.000 1.079 355 D CA 0.411 54.364 54.000 -0.077 0.000 0.854 355 D CB 1.577 42.357 40.800 -0.034 0.000 1.148 355 D HN 0.422 nan 8.370 nan 0.000 0.456 356 I N 1.839 122.335 120.570 -0.123 0.000 2.447 356 I HA 0.130 4.299 4.170 -0.002 0.000 0.287 356 I C 0.110 176.098 176.117 -0.216 0.000 1.023 356 I CA -0.682 60.533 61.300 -0.142 0.000 1.083 356 I CB 1.776 39.698 38.000 -0.131 0.000 1.245 356 I HN 0.068 nan 8.210 nan 0.000 0.434 357 E N 7.656 127.737 120.200 -0.199 0.000 2.338 357 E HA 0.165 4.514 4.350 -0.002 0.000 0.272 357 E C -2.035 174.230 176.600 -0.558 0.000 1.029 357 E CA -1.563 54.691 56.400 -0.243 0.000 0.872 357 E CB 0.533 30.203 29.700 -0.051 0.000 1.015 357 E HN 0.315 nan 8.360 nan 0.000 0.417 358 P HA -0.003 nan 4.420 nan 0.000 0.225 358 P C -0.760 176.085 177.300 -0.757 0.000 1.768 358 P CA 0.147 62.404 63.100 -1.406 0.000 0.943 358 P CB -0.018 30.907 31.700 -1.292 0.000 1.936 359 K N 0.792 120.936 120.400 -0.427 0.000 2.295 359 K HA 0.123 4.441 4.320 -0.002 0.000 0.270 359 K C 0.338 176.928 176.600 -0.016 0.000 1.011 359 K CA -0.650 55.579 56.287 -0.096 0.000 0.953 359 K CB 0.407 32.887 32.500 -0.033 0.000 0.956 359 K HN 0.168 nan 8.250 nan 0.000 0.477 360 F N 2.897 122.823 119.950 -0.040 0.000 2.612 360 F HA -0.162 4.364 4.527 -0.002 0.000 0.389 360 F C 0.830 176.593 175.800 -0.061 0.000 1.055 360 F CA 0.897 58.868 58.000 -0.047 0.000 1.232 360 F CB 0.130 39.141 39.000 0.017 0.000 1.044 360 F HN 0.785 nan 8.300 nan 0.000 0.560 361 D N 2.792 122.681 120.400 -0.852 0.000 3.017 361 D HA -0.272 4.367 4.640 -0.002 0.000 0.220 361 D C -0.084 176.113 176.300 -0.171 0.000 1.141 361 D CA 0.985 54.615 54.000 -0.615 0.000 0.848 361 D CB -0.803 39.654 40.800 -0.571 0.000 1.102 361 D HN 0.787 nan 8.370 nan 0.000 0.427 362 R N 0.205 120.569 120.500 -0.226 0.000 2.474 362 R HA 0.605 4.944 4.340 -0.002 0.000 0.295 362 R C -1.031 175.264 176.300 -0.008 0.000 0.980 362 R CA -0.786 55.300 56.100 -0.023 0.000 0.934 362 R CB 0.862 31.174 30.300 0.020 0.000 1.101 362 R HN 0.123 nan 8.270 nan 0.000 0.469 363 L N 5.120 126.343 121.223 -0.000 0.000 2.341 363 L HA 0.507 4.845 4.340 -0.002 0.000 0.278 363 L C -1.742 175.007 176.870 -0.202 0.000 1.005 363 L CA -0.799 53.928 54.840 -0.189 0.000 0.818 363 L CB 1.692 43.444 42.059 -0.511 0.000 1.259 363 L HN 0.696 nan 8.230 nan 0.000 0.418 364 L N 4.682 125.717 121.223 -0.313 0.000 2.362 364 L HA 0.725 5.064 4.340 -0.002 0.000 0.271 364 L C -1.646 174.945 176.870 -0.465 0.000 1.002 364 L CA -0.013 54.725 54.840 -0.170 0.000 0.818 364 L CB 1.690 43.769 42.059 0.034 0.000 1.298 364 L HN 0.479 nan 8.230 nan 0.000 0.420 365 F N 5.007 124.881 119.950 -0.126 0.000 2.532 365 F HA 0.767 5.292 4.527 -0.003 0.000 0.321 365 F C -0.460 175.256 175.800 -0.141 0.000 1.089 365 F CA -0.436 57.418 58.000 -0.243 0.000 0.926 365 F CB 1.832 40.655 39.000 -0.295 0.000 1.168 365 F HN 0.468 nan 8.300 nan 0.000 0.459 366 F N -1.421 118.481 119.950 -0.080 0.000 2.693 366 F HA 0.593 5.119 4.527 -0.003 0.000 0.309 366 F C -1.569 174.199 175.800 -0.053 0.000 1.129 366 F CA -2.245 55.651 58.000 -0.174 0.000 0.948 366 F CB 0.719 39.641 39.000 -0.130 0.000 1.315 366 F HN 0.410 nan 8.300 nan 0.000 0.447 367 W N 1.604 123.094 121.300 0.316 0.000 2.210 367 W HA 0.345 5.004 4.660 -0.001 0.000 0.330 367 W C 0.985 177.681 176.519 0.296 0.000 1.334 367 W CA -0.451 57.024 57.345 0.217 0.000 1.227 367 W CB 1.047 30.640 29.460 0.222 0.000 1.178 367 W HN 0.646 nan 8.180 nan 0.000 0.560 368 S N 0.657 116.618 115.700 0.435 0.000 2.470 368 S HA -0.133 4.336 4.470 -0.002 0.000 0.225 368 S C 0.546 175.363 174.600 0.362 0.000 1.006 368 S CA 0.594 59.022 58.200 0.379 0.000 0.934 368 S CB -0.430 62.936 63.200 0.275 0.000 0.778 368 S HN 0.632 nan 8.310 nan 0.000 0.517 369 D N 1.148 121.733 120.400 0.309 0.000 2.425 369 D HA 0.093 4.732 4.640 -0.002 0.000 0.274 369 D C 0.813 177.256 176.300 0.238 0.000 1.242 369 D CA -0.546 53.588 54.000 0.224 0.000 1.060 369 D CB 0.197 41.090 40.800 0.155 0.000 1.112 369 D HN -0.103 nan 8.370 nan 0.000 0.561 370 R N -1.226 119.378 120.500 0.175 0.000 2.377 370 R HA 0.022 4.360 4.340 -0.002 0.000 0.207 370 R C 2.100 178.504 176.300 0.172 0.000 1.075 370 R CA 0.442 56.636 56.100 0.157 0.000 1.035 370 R CB -0.179 30.189 30.300 0.113 0.000 0.857 370 R HN 0.340 nan 8.270 nan 0.000 0.475 371 R N 0.142 120.767 120.500 0.208 0.000 2.148 371 R HA -0.005 4.334 4.340 -0.002 0.000 0.227 371 R C 0.134 176.581 176.300 0.246 0.000 1.103 371 R CA 0.788 57.025 56.100 0.227 0.000 0.983 371 R CB 0.136 30.606 30.300 0.284 0.000 0.874 371 R HN 0.112 nan 8.270 nan 0.000 0.451 372 N N 0.358 119.221 118.700 0.271 0.000 2.765 372 N HA 0.218 4.957 4.740 -0.002 0.000 0.277 372 N C -2.791 172.873 175.510 0.258 0.000 1.750 372 N CA -1.488 51.690 53.050 0.214 0.000 0.827 372 N CB 1.553 40.152 38.487 0.186 0.000 1.200 372 N HN -0.066 nan 8.380 nan 0.000 0.494 373 P HA 0.050 nan 4.420 nan 0.000 0.266 373 P C -0.292 177.175 177.300 0.279 0.000 1.195 373 P CA 0.655 63.865 63.100 0.183 0.000 0.768 373 P CB 0.521 32.300 31.700 0.132 0.000 0.838 374 H N 0.307 119.350 119.070 -0.045 0.000 2.960 374 H HA 0.655 5.210 4.556 -0.002 0.000 0.323 374 H C -1.167 174.200 175.328 0.064 0.000 1.326 374 H CA -0.980 55.053 56.048 -0.024 0.000 1.124 374 H CB 1.870 31.466 29.762 -0.277 0.000 1.853 374 H HN 0.536 nan 8.280 nan 0.000 0.536 375 E N 0.440 120.763 120.200 0.206 0.000 2.412 375 E HA 0.519 4.868 4.350 -0.002 0.000 0.279 375 E C -1.726 174.978 176.600 0.173 0.000 0.984 375 E CA -1.091 55.461 56.400 0.254 0.000 0.788 375 E CB 2.673 32.523 29.700 0.251 0.000 1.277 375 E HN 0.280 nan 8.360 nan 0.000 0.455 376 V N 2.366 122.384 119.914 0.175 0.000 2.370 376 V HA 0.189 4.308 4.120 -0.002 0.000 0.279 376 V C 0.067 176.143 176.094 -0.029 0.000 1.029 376 V CA -0.623 61.670 62.300 -0.012 0.000 0.870 376 V CB 1.018 32.732 31.823 -0.181 0.000 0.984 376 V HN 0.617 nan 8.190 nan 0.000 0.451 377 Q N 5.254 125.017 119.800 -0.062 0.000 2.394 377 Q HA 0.239 4.578 4.340 -0.002 0.000 0.248 377 Q C -2.312 173.638 176.000 -0.084 0.000 0.992 377 Q CA -1.626 54.151 55.803 -0.043 0.000 0.888 377 Q CB 0.313 29.032 28.738 -0.032 0.000 1.257 377 Q HN 0.460 nan 8.270 nan 0.000 0.462 378 P HA -0.088 nan 4.420 nan 0.000 0.261 378 P C -1.434 175.641 177.300 -0.376 0.000 1.173 378 P CA 0.523 63.483 63.100 -0.233 0.000 0.760 378 P CB 0.421 31.968 31.700 -0.255 0.000 0.783 379 A N 3.298 125.900 122.820 -0.363 0.000 2.304 379 A HA 0.423 4.742 4.320 -0.002 0.000 0.323 379 A C -0.486 176.882 177.584 -0.361 0.000 1.195 379 A CA -0.351 51.564 52.037 -0.202 0.000 0.826 379 A CB 0.278 19.290 19.000 0.020 0.000 1.184 379 A HN 0.597 nan 8.150 nan 0.000 0.496 380 Y N 1.188 121.538 120.300 0.084 0.000 2.467 380 Y HA 0.494 5.043 4.550 -0.002 0.000 0.250 380 Y C 1.063 176.953 175.900 -0.017 0.000 1.155 380 Y CA 0.720 58.827 58.100 0.011 0.000 1.249 380 Y CB 0.636 39.075 38.460 -0.035 0.000 1.146 380 Y HN 0.801 nan 8.280 nan 0.000 0.524 381 A N -0.533 122.358 122.820 0.119 0.000 2.527 381 A HA 0.618 4.937 4.320 -0.002 0.000 0.293 381 A C -0.344 177.360 177.584 0.199 0.000 1.117 381 A CA -0.736 51.354 52.037 0.088 0.000 0.723 381 A CB 0.463 19.412 19.000 -0.085 0.000 1.313 381 A HN -0.016 nan 8.150 nan 0.000 0.411 382 T N 1.555 116.162 114.554 0.090 0.000 2.867 382 T HA 0.343 4.691 4.350 -0.002 0.000 0.297 382 T C 0.176 174.861 174.700 -0.025 0.000 0.989 382 T CA 0.547 62.602 62.100 -0.075 0.000 1.159 382 T CB -0.181 68.550 68.868 -0.228 0.000 0.928 382 T HN 0.553 nan 8.240 nan 0.000 0.538 383 R N 2.953 123.333 120.500 -0.200 0.000 2.483 383 R HA 0.378 4.717 4.340 -0.002 0.000 0.303 383 R C -1.644 174.506 176.300 -0.250 0.000 0.987 383 R CA -0.620 55.338 56.100 -0.237 0.000 0.881 383 R CB 0.923 31.061 30.300 -0.270 0.000 1.177 383 R HN 0.635 nan 8.270 nan 0.000 0.451 384 Y N 1.923 122.214 120.300 -0.014 0.000 2.409 384 Y HA 0.744 5.292 4.550 -0.003 0.000 0.339 384 Y C 0.208 176.127 175.900 0.032 0.000 1.033 384 Y CA -0.595 57.527 58.100 0.036 0.000 1.094 384 Y CB 2.491 40.977 38.460 0.043 0.000 1.210 384 Y HN 0.709 nan 8.280 nan 0.000 0.456 385 A N 2.906 125.848 122.820 0.202 0.000 2.594 385 A HA 0.826 5.145 4.320 -0.002 0.000 0.295 385 A C -1.711 175.845 177.584 -0.047 0.000 1.071 385 A CA -0.682 51.340 52.037 -0.026 0.000 0.685 385 A CB 1.256 20.169 19.000 -0.145 0.000 1.285 385 A HN 0.690 nan 8.150 nan 0.000 0.405 386 I N 1.504 121.983 120.570 -0.151 0.000 2.447 386 I HA 0.416 4.585 4.170 -0.002 0.000 0.287 386 I C -0.502 175.440 176.117 -0.290 0.000 1.023 386 I CA -0.279 60.933 61.300 -0.146 0.000 1.083 386 I CB 2.354 40.330 38.000 -0.040 0.000 1.245 386 I HN 0.585 nan 8.210 nan 0.000 0.434 387 T N 5.453 119.778 114.554 -0.382 0.000 2.823 387 T HA 0.586 4.934 4.350 -0.002 0.000 0.279 387 T C -0.342 174.003 174.700 -0.592 0.000 0.998 387 T CA -0.491 61.238 62.100 -0.617 0.000 0.994 387 T CB 2.309 70.634 68.868 -0.906 0.000 0.960 387 T HN 0.160 nan 8.240 nan 0.000 0.448 388 V N 3.084 122.636 119.914 -0.603 0.000 2.680 388 V HA 0.521 4.640 4.120 -0.002 0.000 0.309 388 V C -0.922 174.797 176.094 -0.625 0.000 1.052 388 V CA -0.964 61.049 62.300 -0.478 0.000 0.908 388 V CB 2.096 33.711 31.823 -0.348 0.000 1.001 388 V HN 0.791 nan 8.190 nan 0.000 0.431 389 W N 2.799 123.882 121.300 -0.361 0.000 2.551 389 W HA 0.555 5.214 4.660 -0.001 0.000 0.330 389 W C -1.012 175.112 176.519 -0.658 0.000 1.063 389 W CA -0.659 56.446 57.345 -0.400 0.000 1.222 389 W CB 1.630 30.867 29.460 -0.371 0.000 1.349 389 W HN 0.492 nan 8.180 nan 0.000 0.536 390 Y N 1.357 121.597 120.300 -0.101 0.000 2.342 390 Y HA 0.336 4.884 4.550 -0.002 0.000 0.334 390 Y C -0.086 175.700 175.900 -0.189 0.000 1.067 390 Y CA -0.610 57.423 58.100 -0.111 0.000 1.128 390 Y CB 1.019 39.476 38.460 -0.005 0.000 1.200 390 Y HN 0.101 nan 8.280 nan 0.000 0.464 391 F N 1.637 121.684 119.950 0.161 0.000 2.404 391 F HA 0.171 4.697 4.527 -0.002 0.000 0.345 391 F C 0.331 176.171 175.800 0.066 0.000 1.110 391 F CA -0.742 57.307 58.000 0.082 0.000 1.130 391 F CB 0.825 39.858 39.000 0.053 0.000 1.129 391 F HN 0.470 nan 8.300 nan 0.000 0.500 392 D N 2.324 122.846 120.400 0.203 0.000 2.308 392 D HA 0.344 4.982 4.640 -0.002 0.000 0.251 392 D C 0.814 177.207 176.300 0.155 0.000 1.127 392 D CA -0.010 54.079 54.000 0.148 0.000 0.876 392 D CB 1.666 42.525 40.800 0.099 0.000 1.176 392 D HN 0.576 nan 8.370 nan 0.000 0.446 393 A N 3.972 126.870 122.820 0.130 0.000 1.892 393 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 393 A C 1.872 179.485 177.584 0.049 0.000 1.188 393 A CA 1.828 53.911 52.037 0.076 0.000 0.631 393 A CB -0.606 18.434 19.000 0.066 0.000 0.822 393 A HN 0.845 nan 8.150 nan 0.000 0.447 394 D N -1.062 119.376 120.400 0.064 0.000 2.103 394 D HA -0.169 4.469 4.640 -0.002 0.000 0.199 394 D C 1.957 178.273 176.300 0.027 0.000 0.978 394 D CA 1.427 55.451 54.000 0.039 0.000 0.829 394 D CB -0.158 40.668 40.800 0.044 0.000 0.981 394 D HN 0.645 nan 8.370 nan 0.000 0.464 395 E N 0.123 120.357 120.200 0.057 0.000 2.077 395 E HA -0.240 4.109 4.350 -0.002 0.000 0.193 395 E C 2.256 178.856 176.600 -0.001 0.000 0.989 395 E CA 0.853 57.275 56.400 0.036 0.000 0.800 395 E CB 0.035 29.778 29.700 0.071 0.000 0.746 395 E HN -0.006 nan 8.360 nan 0.000 0.452 396 R N 0.401 120.910 120.500 0.016 0.000 2.090 396 R HA 0.004 4.343 4.340 -0.002 0.000 0.228 396 R C 1.977 178.218 176.300 -0.098 0.000 1.110 396 R CA 1.459 57.526 56.100 -0.055 0.000 0.973 396 R CB -0.578 29.651 30.300 -0.119 0.000 0.869 396 R HN 0.198 nan 8.270 nan 0.000 0.440 397 A N 1.326 124.107 122.820 -0.064 0.000 1.933 397 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 397 A C 1.970 179.512 177.584 -0.070 0.000 1.175 397 A CA 1.755 53.754 52.037 -0.063 0.000 0.628 397 A CB -0.490 18.488 19.000 -0.037 0.000 0.814 397 A HN 0.547 nan 8.150 nan 0.000 0.444 398 R N -1.344 119.112 120.500 -0.073 0.000 2.312 398 R HA 0.471 4.810 4.340 -0.002 0.000 0.205 398 R C 1.869 178.082 176.300 -0.145 0.000 0.904 398 R CA 0.880 56.930 56.100 -0.084 0.000 1.052 398 R CB -0.293 29.969 30.300 -0.064 0.000 1.014 398 R HN 0.248 nan 8.270 nan 0.000 0.503 399 A N 2.120 124.825 122.820 -0.190 0.000 1.930 399 A HA -0.091 4.227 4.320 -0.002 0.000 0.217 399 A C 1.562 178.974 177.584 -0.287 0.000 1.175 399 A CA 1.104 52.917 52.037 -0.372 0.000 0.627 399 A CB -0.137 18.657 19.000 -0.344 0.000 0.815 399 A HN 0.076 nan 8.150 nan 0.000 0.443 400 K N 0.128 120.440 120.400 -0.146 0.000 2.103 400 K HA -0.083 4.235 4.320 -0.002 0.000 0.207 400 K C 1.868 178.442 176.600 -0.044 0.000 1.048 400 K CA 1.410 57.655 56.287 -0.070 0.000 0.930 400 K CB -1.280 31.179 32.500 -0.069 0.000 0.716 400 K HN 0.390 nan 8.250 nan 0.000 0.444 401 V N 1.324 121.201 119.914 -0.062 0.000 2.223 401 V HA -0.263 3.855 4.120 -0.002 0.000 0.244 401 V C 2.436 178.515 176.094 -0.025 0.000 1.045 401 V CA 2.107 64.385 62.300 -0.038 0.000 1.000 401 V CB -0.638 31.160 31.823 -0.042 0.000 0.635 401 V HN 0.327 nan 8.190 nan 0.000 0.445 402 K N -0.952 119.404 120.400 -0.074 0.000 2.034 402 K HA -0.242 4.077 4.320 -0.002 0.000 0.214 402 K C 2.172 178.829 176.600 0.095 0.000 1.051 402 K CA 2.194 58.452 56.287 -0.047 0.000 0.931 402 K CB -0.341 32.050 32.500 -0.181 0.000 0.715 402 K HN 0.432 nan 8.250 nan 0.000 0.446 403 Y N -0.141 120.151 120.300 -0.013 0.000 2.314 403 Y HA 0.087 4.635 4.550 -0.002 0.000 0.259 403 Y C 1.414 177.303 175.900 -0.018 0.000 1.052 403 Y CA 0.540 58.630 58.100 -0.015 0.000 1.056 403 Y CB -0.691 37.757 38.460 -0.020 0.000 1.023 403 Y HN 0.148 nan 8.280 nan 0.000 0.471 409 G N 0.088 108.879 108.800 -0.015 0.000 2.511 409 G HA2 0.483 4.441 3.960 -0.002 0.000 0.316 409 G HA3 0.483 4.441 3.960 -0.002 0.000 0.316 409 G C 0.819 175.710 174.900 -0.016 0.000 1.210 409 G CA -0.001 45.090 45.100 -0.016 0.000 0.969 409 G HN 1.547 nan 8.290 nan 0.000 0.492 410 V N -3.075 116.829 119.914 -0.017 0.000 1.779 410 V HA -0.256 3.863 4.120 -0.002 0.000 0.068 410 V C 0.778 176.865 176.094 -0.012 0.000 0.604 410 V CA 2.420 64.710 62.300 -0.016 0.000 1.516 410 V CB -2.082 29.733 31.823 -0.014 0.000 1.694 410 V HN 1.137 nan 8.190 nan 0.000 0.837 411 R N 0.204 120.698 120.500 -0.011 0.000 2.500 411 R HA 0.716 5.055 4.340 -0.002 0.000 0.275 411 R C -0.528 175.766 176.300 -0.011 0.000 1.051 411 R CA 0.198 56.292 56.100 -0.010 0.000 1.088 411 R CB 1.755 32.049 30.300 -0.009 0.000 1.063 411 R HN 0.493 nan 8.270 nan 0.000 0.511 412 V N 2.662 122.571 119.914 -0.009 0.000 3.130 412 V HA 0.399 4.517 4.120 -0.002 0.000 0.310 412 V C -0.052 176.037 176.094 -0.008 0.000 1.158 412 V CA -0.710 61.584 62.300 -0.009 0.000 1.029 412 V CB 1.670 33.487 31.823 -0.010 0.000 1.057 412 V HN 1.071 nan 8.190 nan 0.000 0.436 413 E N -0.108 120.087 120.200 -0.008 0.000 3.545 413 E HA -0.200 4.148 4.350 -0.002 0.000 0.217 413 E C -0.288 176.309 176.600 -0.006 0.000 1.410 413 E CA 0.670 57.066 56.400 -0.007 0.000 2.126 413 E CB -0.747 28.949 29.700 -0.007 0.000 2.100 413 E HN 0.613 nan 8.360 nan 0.000 0.518 414 L N 0.000 121.220 121.223 -0.006 0.000 2.949 414 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 414 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 414 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 414 L HN 0.000 nan 8.230 nan 0.000 0.502