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 1qz0_1_A DATA FIRST_RESID 187 DATA SEQUENCE SPYGPEARAE LSSRLTTLRN TLAPATNDPR YLQACGGEKL NRFRDIQCRR DATA SEQUENCE QTAVRADLNA NYIQVGNTRT IACQYPLQSQ LESHFRMLAE NRTPVLAVLA DATA SEQUENCE SSSEIANQRF GMPDYFRQSG TYGSITVESK MTQQVGLGDG IMADMYTLTI DATA SEQUENCE REAGQKTISV PVVHVGNWPD QTAVSSEVTK ALASLVDQTA ETKRNMYESK DATA SEQUENCE GSSAVADDSK LRPVIHCRAG VGRTAQLIGA MCMNDSRNSQ LSVEDMVSQM DATA SEQUENCE RVQRNGIMVQ KDEQLDVLIK LAEGQGRPLL NS 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 187 S HA 0.000 nan 4.470 nan 0.000 0.327 187 S C 0.000 174.550 174.600 -0.083 0.000 1.055 187 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 187 S CB 0.000 63.223 63.200 0.039 0.000 0.593 188 P HA 0.086 nan 4.420 nan 0.000 0.230 188 P C 0.035 176.981 177.300 -0.590 0.000 1.158 188 P CA 0.815 63.657 63.100 -0.430 0.000 0.769 188 P CB -0.183 31.160 31.700 -0.596 0.000 0.807 189 Y N -0.734 119.568 120.300 0.004 0.000 2.682 189 Y HA 0.435 4.984 4.550 -0.001 0.000 0.251 189 Y C 1.700 177.602 175.900 0.004 0.000 1.172 189 Y CA -0.683 57.420 58.100 0.004 0.000 1.186 189 Y CB -0.011 38.451 38.460 0.004 0.000 1.216 189 Y HN -0.111 nan 8.280 nan 0.000 0.540 190 G N 1.535 110.383 108.800 0.080 0.000 2.588 190 G HA2 0.171 4.130 3.960 -0.001 0.000 0.278 190 G HA3 0.171 4.130 3.960 -0.001 0.000 0.278 190 G C -1.258 173.667 174.900 0.042 0.000 1.307 190 G CA -1.025 44.109 45.100 0.058 0.000 1.016 190 G HN -0.034 nan 8.290 nan 0.000 0.503 191 P HA -0.054 nan 4.420 nan 0.000 0.220 191 P C 0.910 178.219 177.300 0.015 0.000 1.148 191 P CA 1.110 64.224 63.100 0.024 0.000 0.803 191 P CB 0.388 32.099 31.700 0.019 0.000 0.782 192 E N 0.907 121.112 120.200 0.008 0.000 2.047 192 E HA -0.083 4.267 4.350 -0.001 0.000 0.191 192 E C 2.395 178.993 176.600 -0.003 0.000 0.987 192 E CA 1.648 58.049 56.400 0.001 0.000 0.799 192 E CB -1.360 28.337 29.700 -0.005 0.000 0.752 192 E HN 0.191 nan 8.360 nan 0.000 0.449 193 A N 0.989 123.803 122.820 -0.010 0.000 1.902 193 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 193 A C 2.078 179.663 177.584 0.001 0.000 1.181 193 A CA 1.633 53.658 52.037 -0.020 0.000 0.623 193 A CB -0.424 18.545 19.000 -0.053 0.000 0.818 193 A HN 0.082 nan 8.150 nan 0.000 0.443 194 R N -0.488 120.023 120.500 0.019 0.000 2.096 194 R HA -0.062 4.277 4.340 -0.001 0.000 0.235 194 R C 2.420 178.732 176.300 0.020 0.000 1.127 194 R CA 1.181 57.299 56.100 0.030 0.000 0.968 194 R CB -0.429 29.895 30.300 0.040 0.000 0.861 194 R HN 0.518 nan 8.270 nan 0.000 0.440 195 A N 0.919 123.748 122.820 0.014 0.000 1.898 195 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 195 A C 2.037 179.626 177.584 0.008 0.000 1.181 195 A CA 1.495 53.538 52.037 0.011 0.000 0.620 195 A CB -0.291 18.714 19.000 0.008 0.000 0.819 195 A HN 0.226 nan 8.150 nan 0.000 0.442 196 E N -0.149 120.054 120.200 0.004 0.000 2.077 196 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 196 E C 1.775 178.377 176.600 0.004 0.000 0.989 196 E CA 1.249 57.649 56.400 0.001 0.000 0.800 196 E CB -0.420 29.276 29.700 -0.005 0.000 0.746 196 E HN 0.401 nan 8.360 nan 0.000 0.452 197 L N 0.180 121.407 121.223 0.008 0.000 2.017 197 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 197 L C 2.429 179.308 176.870 0.015 0.000 1.073 197 L CA 2.347 57.195 54.840 0.013 0.000 0.745 197 L CB -1.228 40.843 42.059 0.021 0.000 0.894 197 L HN 0.204 nan 8.230 nan 0.000 0.432 198 S N -1.628 114.081 115.700 0.016 0.000 2.368 198 S HA -0.230 4.239 4.470 -0.001 0.000 0.225 198 S C 2.299 176.906 174.600 0.011 0.000 1.030 198 S CA 1.678 59.886 58.200 0.015 0.000 0.999 198 S CB -0.609 62.600 63.200 0.015 0.000 0.844 198 S HN 0.701 nan 8.310 nan 0.000 0.459 199 S N 0.975 116.680 115.700 0.009 0.000 2.359 199 S HA -0.123 4.346 4.470 -0.001 0.000 0.224 199 S C 2.054 176.659 174.600 0.008 0.000 1.035 199 S CA 1.352 59.556 58.200 0.007 0.000 1.018 199 S CB -0.413 62.790 63.200 0.005 0.000 0.876 199 S HN 0.656 nan 8.310 nan 0.000 0.448 200 R N 0.374 120.879 120.500 0.008 0.000 2.073 200 R HA 0.040 4.379 4.340 -0.001 0.000 0.234 200 R C 2.464 178.771 176.300 0.011 0.000 1.134 200 R CA 1.634 57.739 56.100 0.009 0.000 0.952 200 R CB -0.610 29.694 30.300 0.008 0.000 0.850 200 R HN 0.418 nan 8.270 nan 0.000 0.433 201 L N 0.029 121.260 121.223 0.013 0.000 2.083 201 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 201 L C 2.322 179.200 176.870 0.014 0.000 1.083 201 L CA 1.267 56.116 54.840 0.016 0.000 0.752 201 L CB -0.702 41.368 42.059 0.018 0.000 0.899 201 L HN 0.233 nan 8.230 nan 0.000 0.433 202 T N -1.053 113.508 114.554 0.012 0.000 2.746 202 T HA -0.173 4.176 4.350 -0.001 0.000 0.267 202 T C 1.929 176.636 174.700 0.010 0.000 1.039 202 T CA 1.921 64.027 62.100 0.010 0.000 1.142 202 T CB -0.232 68.641 68.868 0.007 0.000 0.866 202 T HN 0.343 nan 8.240 nan 0.000 0.444 203 T N 2.325 116.885 114.554 0.011 0.000 2.746 203 T HA -0.054 4.295 4.350 -0.001 0.000 0.267 203 T C 1.865 176.574 174.700 0.015 0.000 1.039 203 T CA 0.855 62.962 62.100 0.011 0.000 1.142 203 T CB -0.452 68.422 68.868 0.009 0.000 0.866 203 T HN 0.105 nan 8.240 nan 0.000 0.444 204 L N 1.432 122.665 121.223 0.017 0.000 2.046 204 L HA 0.032 4.371 4.340 -0.001 0.000 0.208 204 L C 2.504 179.391 176.870 0.028 0.000 1.077 204 L CA 1.727 56.580 54.840 0.022 0.000 0.747 204 L CB -0.596 41.476 42.059 0.022 0.000 0.896 204 L HN 0.093 nan 8.230 nan 0.000 0.432 205 R N -0.688 119.827 120.500 0.024 0.000 2.091 205 R HA -0.180 4.159 4.340 -0.001 0.000 0.238 205 R C 2.015 178.330 176.300 0.025 0.000 1.136 205 R CA 1.741 57.856 56.100 0.024 0.000 0.959 205 R CB -0.259 30.049 30.300 0.013 0.000 0.856 205 R HN 0.481 nan 8.270 nan 0.000 0.437 206 N N -0.214 118.498 118.700 0.020 0.000 2.142 206 N HA -0.112 4.627 4.740 -0.001 0.000 0.186 206 N C 1.619 177.146 175.510 0.029 0.000 1.023 206 N CA 1.973 55.035 53.050 0.019 0.000 0.852 206 N CB -0.527 37.967 38.487 0.013 0.000 0.998 206 N HN 0.259 nan 8.380 nan 0.000 0.424 207 T N 1.730 116.302 114.554 0.031 0.000 2.833 207 T HA 0.021 4.370 4.350 -0.001 0.000 0.269 207 T C 1.871 176.605 174.700 0.058 0.000 1.054 207 T CA 0.617 62.738 62.100 0.035 0.000 1.135 207 T CB -0.060 68.824 68.868 0.026 0.000 0.869 207 T HN 0.177 nan 8.240 nan 0.000 0.466 208 L N 0.741 122.009 121.223 0.074 0.000 2.591 208 L HA 0.315 4.655 4.340 -0.001 0.000 0.228 208 L C 1.294 178.270 176.870 0.177 0.000 1.133 208 L CA -0.619 54.303 54.840 0.137 0.000 0.880 208 L CB -0.565 41.577 42.059 0.137 0.000 1.033 208 L HN 0.116 nan 8.230 nan 0.000 0.450 209 A N 2.150 125.025 122.820 0.092 0.000 2.567 209 A HA 0.200 4.520 4.320 -0.001 0.000 0.240 209 A C -1.959 175.671 177.584 0.077 0.000 1.053 209 A CA -0.731 51.333 52.037 0.045 0.000 0.755 209 A CB -0.601 18.412 19.000 0.021 0.000 0.978 209 A HN 0.021 nan 8.150 nan 0.000 0.507 210 P HA 0.401 nan 4.420 nan 0.000 0.276 210 P C -0.274 177.039 177.300 0.023 0.000 1.235 210 P CA 0.166 63.250 63.100 -0.026 0.000 0.772 210 P CB 1.330 32.828 31.700 -0.337 0.000 0.871 211 A N 3.208 126.076 122.820 0.082 0.000 2.284 211 A HA 0.609 4.928 4.320 -0.001 0.000 0.317 211 A C 0.055 177.666 177.584 0.045 0.000 1.120 211 A CA -0.518 51.550 52.037 0.051 0.000 0.900 211 A CB -0.028 19.006 19.000 0.056 0.000 1.319 211 A HN 0.472 nan 8.150 nan 0.000 0.494 212 T N 2.012 116.583 114.554 0.030 0.000 2.817 212 T HA 0.155 4.504 4.350 -0.001 0.000 0.295 212 T C 0.742 175.462 174.700 0.033 0.000 0.958 212 T CA 1.052 63.167 62.100 0.024 0.000 1.157 212 T CB -0.480 68.397 68.868 0.015 0.000 0.898 212 T HN 0.799 nan 8.240 nan 0.000 0.536 213 N N 2.208 120.930 118.700 0.036 0.000 2.727 213 N HA -0.232 4.507 4.740 -0.001 0.000 0.249 213 N C -0.551 174.991 175.510 0.054 0.000 1.048 213 N CA -0.079 52.995 53.050 0.039 0.000 0.714 213 N CB -0.398 38.104 38.487 0.025 0.000 0.959 213 N HN 0.664 nan 8.380 nan 0.000 0.544 214 D N 0.094 120.547 120.400 0.089 0.000 2.487 214 D HA 0.023 4.662 4.640 -0.001 0.000 0.243 214 D C -1.336 175.008 176.300 0.073 0.000 1.154 214 D CA -1.330 52.736 54.000 0.109 0.000 0.876 214 D CB 1.065 42.007 40.800 0.236 0.000 1.161 214 D HN 0.267 nan 8.370 nan 0.000 0.478 215 P HA -0.017 nan 4.420 nan 0.000 0.226 215 P C 0.938 178.203 177.300 -0.059 0.000 1.153 215 P CA 0.807 63.902 63.100 -0.009 0.000 0.777 215 P CB 0.280 31.971 31.700 -0.015 0.000 0.794 216 R N -2.420 118.004 120.500 -0.126 0.000 2.240 216 R HA 0.052 4.391 4.340 -0.001 0.000 0.203 216 R C 0.092 176.082 176.300 -0.516 0.000 1.011 216 R CA 0.594 56.494 56.100 -0.334 0.000 1.007 216 R CB -0.133 29.883 30.300 -0.473 0.000 0.911 216 R HN 0.271 nan 8.270 nan 0.000 0.468 217 Y N -0.187 120.113 120.300 0.001 0.000 2.468 217 Y HA 0.248 4.797 4.550 -0.001 0.000 0.342 217 Y C -0.135 175.763 175.900 -0.003 0.000 1.021 217 Y CA -1.753 56.346 58.100 -0.001 0.000 1.079 217 Y CB 1.093 39.552 38.460 -0.001 0.000 1.226 217 Y HN -0.179 nan 8.280 nan 0.000 0.460 218 L N 3.845 125.167 121.223 0.165 0.000 2.499 218 L HA 0.135 4.475 4.340 -0.001 0.000 0.273 218 L C -0.484 176.429 176.870 0.072 0.000 1.195 218 L CA 0.164 55.053 54.840 0.083 0.000 0.882 218 L CB 0.121 42.214 42.059 0.057 0.000 1.133 218 L HN 0.514 nan 8.230 nan 0.000 0.483 219 Q N 4.006 123.833 119.800 0.045 0.000 2.266 219 Q HA 0.528 4.867 4.340 -0.001 0.000 0.261 219 Q C -0.303 175.704 176.000 0.011 0.000 0.985 219 Q CA -0.599 55.222 55.803 0.030 0.000 0.873 219 Q CB 1.622 30.377 28.738 0.028 0.000 1.306 219 Q HN 0.813 nan 8.270 nan 0.000 0.447 220 A N 1.027 123.848 122.820 0.002 0.000 2.548 220 A HA -0.045 4.275 4.320 -0.001 0.000 0.247 220 A C 0.863 178.444 177.584 -0.005 0.000 1.067 220 A CA -0.082 51.950 52.037 -0.008 0.000 0.757 220 A CB -0.114 18.878 19.000 -0.014 0.000 0.996 220 A HN 0.893 nan 8.150 nan 0.000 0.504 221 C N 3.759 123.054 119.300 -0.007 0.000 2.327 221 C HA 0.457 4.916 4.460 -0.001 0.000 0.401 221 C C 1.301 176.288 174.990 -0.005 0.000 1.297 221 C CA 0.585 59.600 59.018 -0.004 0.000 1.628 221 C CB -2.811 24.926 27.740 -0.005 0.000 1.787 221 C HN 2.028 nan 8.230 nan 0.000 0.590 222 G N 0.879 109.676 108.800 -0.006 0.000 3.138 222 G HA2 0.406 4.365 3.960 -0.001 0.000 0.685 222 G HA3 0.406 4.365 3.960 -0.001 0.000 0.685 222 G C 0.510 175.405 174.900 -0.008 0.000 0.995 222 G CA 0.031 45.127 45.100 -0.006 0.000 0.849 222 G HN 2.111 nan 8.290 nan 0.000 0.537 223 G N 2.303 111.097 108.800 -0.010 0.000 3.050 223 G HA2 0.224 4.183 3.960 -0.001 0.000 0.234 223 G HA3 0.224 4.183 3.960 -0.001 0.000 0.234 223 G C 0.426 175.317 174.900 -0.015 0.000 1.521 223 G CA 0.773 45.866 45.100 -0.011 0.000 1.090 223 G HN 2.310 nan 8.290 nan 0.000 0.556 224 E N 2.328 122.517 120.200 -0.018 0.000 2.425 224 E HA 0.281 4.631 4.350 -0.001 0.000 0.258 224 E C 0.259 176.839 176.600 -0.033 0.000 1.151 224 E CA -0.023 56.362 56.400 -0.025 0.000 0.958 224 E CB 0.798 30.483 29.700 -0.025 0.000 0.968 224 E HN 0.740 nan 8.360 nan 0.000 0.451 225 K N 0.802 121.176 120.400 -0.043 0.000 2.270 225 K HA 0.080 4.399 4.320 -0.001 0.000 0.276 225 K C 0.513 177.074 176.600 -0.065 0.000 1.023 225 K CA -0.369 55.885 56.287 -0.056 0.000 0.955 225 K CB 0.633 33.091 32.500 -0.071 0.000 0.975 225 K HN 0.466 nan 8.250 nan 0.000 0.471 226 L N 3.502 124.687 121.223 -0.064 0.000 2.435 226 L HA 0.218 4.557 4.340 -0.001 0.000 0.195 226 L C -0.254 176.562 176.870 -0.089 0.000 1.072 226 L CA 0.740 55.539 54.840 -0.067 0.000 0.833 226 L CB 0.018 42.050 42.059 -0.045 0.000 1.081 226 L HN 0.566 nan 8.230 nan 0.000 0.485 227 N N 0.836 119.484 118.700 -0.086 0.000 2.455 227 N HA 0.142 4.881 4.740 -0.001 0.000 0.280 227 N C 0.492 175.893 175.510 -0.181 0.000 1.055 227 N CA -0.074 52.914 53.050 -0.104 0.000 0.961 227 N CB 1.483 39.931 38.487 -0.065 0.000 1.121 227 N HN 0.198 nan 8.380 nan 0.000 0.476 228 R N 1.506 121.835 120.500 -0.285 0.000 2.115 228 R HA 0.026 4.365 4.340 -0.001 0.000 0.230 228 R C -0.473 175.333 176.300 -0.823 0.000 1.111 228 R CA 1.235 56.985 56.100 -0.584 0.000 0.976 228 R CB 0.179 30.032 30.300 -0.746 0.000 0.870 228 R HN 0.392 nan 8.270 nan 0.000 0.445 229 F N -0.031 119.868 119.950 -0.085 0.000 2.547 229 F HA 0.334 4.861 4.527 -0.000 0.000 0.316 229 F C 0.807 176.556 175.800 -0.085 0.000 1.121 229 F CA -1.286 56.662 58.000 -0.087 0.000 0.911 229 F CB 1.750 40.692 39.000 -0.097 0.000 1.179 229 F HN -0.113 nan 8.300 nan 0.000 0.443 230 R N -0.014 120.539 120.500 0.088 0.000 2.237 230 R HA -0.074 4.266 4.340 -0.001 0.000 0.219 230 R C 0.297 176.590 176.300 -0.011 0.000 1.080 230 R CA 1.700 57.808 56.100 0.014 0.000 0.995 230 R CB -0.361 29.940 30.300 0.002 0.000 0.875 230 R HN 0.609 nan 8.270 nan 0.000 0.462 231 D N 0.474 120.881 120.400 0.012 0.000 2.349 231 D HA 0.029 4.668 4.640 -0.001 0.000 0.214 231 D C 0.172 176.428 176.300 -0.074 0.000 1.063 231 D CA -0.121 53.850 54.000 -0.048 0.000 0.847 231 D CB 0.300 41.068 40.800 -0.054 0.000 0.933 231 D HN 0.168 nan 8.370 nan 0.000 0.513 232 I N 2.361 122.916 120.570 -0.025 0.000 2.502 232 I HA 0.203 4.373 4.170 -0.001 0.000 0.276 232 I C 0.129 176.203 176.117 -0.071 0.000 1.057 232 I CA -0.492 60.789 61.300 -0.032 0.000 1.163 232 I CB 0.767 38.817 38.000 0.083 0.000 1.288 232 I HN -0.117 nan 8.210 nan 0.000 0.479 233 Q N 2.620 122.297 119.800 -0.205 0.000 2.199 233 Q HA 0.388 4.728 4.340 -0.001 0.000 0.232 233 Q C -0.318 175.661 176.000 -0.035 0.000 0.969 233 Q CA -0.451 55.216 55.803 -0.227 0.000 0.925 233 Q CB 2.886 31.243 28.738 -0.636 0.000 1.198 233 Q HN 0.608 nan 8.270 nan 0.000 0.494 234 C N 1.550 120.919 119.300 0.114 0.000 2.281 234 C HA 0.401 4.860 4.460 -0.001 0.000 0.323 234 C C 0.129 175.302 174.990 0.305 0.000 1.270 234 C CA -0.536 58.586 59.018 0.172 0.000 1.559 234 C CB -0.023 27.757 27.740 0.066 0.000 2.239 234 C HN 0.760 nan 8.230 nan 0.000 0.488 235 R N 4.154 124.802 120.500 0.246 0.000 2.486 235 R HA 0.035 4.374 4.340 -0.001 0.000 0.303 235 R C 1.640 177.946 176.300 0.011 0.000 0.958 235 R CA 0.678 56.804 56.100 0.044 0.000 1.077 235 R CB 0.028 30.331 30.300 0.004 0.000 0.921 235 R HN 0.902 nan 8.270 nan 0.000 0.406 236 R N 3.040 123.515 120.500 -0.043 0.000 2.073 236 R HA -0.229 4.110 4.340 -0.001 0.000 0.234 236 R C 1.580 177.876 176.300 -0.005 0.000 1.134 236 R CA 2.206 58.298 56.100 -0.013 0.000 0.952 236 R CB -0.062 30.222 30.300 -0.026 0.000 0.850 236 R HN 0.896 nan 8.270 nan 0.000 0.433 237 Q N -0.509 119.275 119.800 -0.027 0.000 2.291 237 Q HA -0.104 4.235 4.340 -0.001 0.000 0.206 237 Q C 0.839 176.863 176.000 0.040 0.000 0.976 237 Q CA 1.781 57.582 55.803 -0.003 0.000 0.875 237 Q CB -0.017 28.706 28.738 -0.024 0.000 0.927 237 Q HN 0.388 nan 8.270 nan 0.000 0.450 238 T N -3.098 111.490 114.554 0.057 0.000 3.129 238 T HA 0.616 4.965 4.350 -0.001 0.000 0.267 238 T C 0.512 175.296 174.700 0.140 0.000 1.018 238 T CA -0.119 62.063 62.100 0.136 0.000 0.903 238 T CB 0.572 69.509 68.868 0.114 0.000 1.067 238 T HN 0.396 nan 8.240 nan 0.000 0.549 239 A N 1.046 123.906 122.820 0.067 0.000 2.498 239 A HA 0.521 4.841 4.320 -0.001 0.000 0.239 239 A C 1.462 179.024 177.584 -0.038 0.000 1.068 239 A CA -0.363 51.671 52.037 -0.005 0.000 0.766 239 A CB 0.263 19.266 19.000 0.005 0.000 1.003 239 A HN 0.241 nan 8.150 nan 0.000 0.497 240 V N 2.822 122.597 119.914 -0.231 0.000 2.446 240 V HA 0.047 4.166 4.120 -0.001 0.000 0.244 240 V C 1.286 177.327 176.094 -0.089 0.000 1.039 240 V CA 1.512 63.610 62.300 -0.337 0.000 1.045 240 V CB -0.589 30.909 31.823 -0.542 0.000 0.681 240 V HN 0.806 nan 8.190 nan 0.000 0.459 241 R N -1.839 118.612 120.500 -0.081 0.000 2.725 241 R HA 0.600 4.939 4.340 -0.001 0.000 0.277 241 R C 0.662 176.945 176.300 -0.029 0.000 0.987 241 R CA 0.153 56.230 56.100 -0.039 0.000 0.901 241 R CB 1.816 32.087 30.300 -0.049 0.000 1.207 241 R HN 0.145 nan 8.270 nan 0.000 0.463 242 A N 1.106 123.918 122.820 -0.013 0.000 2.067 242 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 242 A C 0.822 178.396 177.584 -0.017 0.000 1.158 242 A CA 1.736 53.768 52.037 -0.009 0.000 0.661 242 A CB -0.190 18.809 19.000 -0.002 0.000 0.801 242 A HN 0.761 nan 8.150 nan 0.000 0.452 243 D N -1.290 119.095 120.400 -0.026 0.000 2.501 243 D HA 0.326 4.965 4.640 -0.001 0.000 0.226 243 D C -0.082 176.186 176.300 -0.052 0.000 1.198 243 D CA -0.092 53.888 54.000 -0.034 0.000 0.830 243 D CB -0.285 40.498 40.800 -0.028 0.000 1.014 243 D HN 0.345 nan 8.370 nan 0.000 0.496 244 L N -0.027 121.161 121.223 -0.058 0.000 2.371 244 L HA 0.367 4.707 4.340 -0.001 0.000 0.262 244 L C -0.260 176.565 176.870 -0.074 0.000 1.006 244 L CA -0.983 53.809 54.840 -0.080 0.000 0.818 244 L CB 2.376 44.385 42.059 -0.084 0.000 1.354 244 L HN -0.115 nan 8.230 nan 0.000 0.415 245 N N 2.271 120.918 118.700 -0.089 0.000 2.678 245 N HA 0.612 5.351 4.740 -0.001 0.000 0.231 245 N C -1.398 174.065 175.510 -0.078 0.000 1.038 245 N CA 0.067 53.077 53.050 -0.068 0.000 0.932 245 N CB 1.100 39.544 38.487 -0.072 0.000 1.176 245 N HN 0.747 nan 8.380 nan 0.000 0.511 246 A N 3.101 125.875 122.820 -0.077 0.000 2.577 246 A HA 0.585 4.904 4.320 -0.001 0.000 0.297 246 A C -1.436 176.072 177.584 -0.127 0.000 1.060 246 A CA -0.866 51.111 52.037 -0.100 0.000 0.697 246 A CB 1.033 19.956 19.000 -0.128 0.000 1.281 246 A HN 0.639 nan 8.150 nan 0.000 0.402 247 N N -0.192 118.434 118.700 -0.124 0.000 2.242 247 N HA 0.594 5.333 4.740 -0.001 0.000 0.292 247 N C -1.650 173.783 175.510 -0.128 0.000 1.125 247 N CA -0.457 52.523 53.050 -0.116 0.000 0.783 247 N CB 1.155 39.638 38.487 -0.006 0.000 1.558 247 N HN 0.549 nan 8.380 nan 0.000 0.472 248 Y N 1.035 121.338 120.300 0.005 0.000 2.359 248 Y HA 0.414 4.963 4.550 -0.001 0.000 0.330 248 Y C 0.153 176.057 175.900 0.006 0.000 1.143 248 Y CA 0.048 58.149 58.100 0.002 0.000 1.318 248 Y CB 0.427 38.885 38.460 -0.004 0.000 1.234 248 Y HN 0.250 nan 8.280 nan 0.000 0.522 249 I N 3.311 123.980 120.570 0.165 0.000 2.569 249 I HA 0.289 4.458 4.170 -0.001 0.000 0.290 249 I C -0.882 175.283 176.117 0.080 0.000 1.088 249 I CA -0.845 60.514 61.300 0.098 0.000 1.047 249 I CB 2.250 40.290 38.000 0.065 0.000 1.237 249 I HN 0.457 nan 8.210 nan 0.000 0.421 250 Q N 5.583 125.418 119.800 0.057 0.000 2.327 250 Q HA 0.546 4.885 4.340 -0.001 0.000 0.270 250 Q C -1.843 174.176 176.000 0.032 0.000 1.022 250 Q CA -0.600 55.227 55.803 0.039 0.000 0.773 250 Q CB 2.357 31.110 28.738 0.024 0.000 1.251 250 Q HN 0.527 nan 8.270 nan 0.000 0.457 251 V N 4.903 124.835 119.914 0.032 0.000 2.313 251 V HA 0.555 4.674 4.120 -0.001 0.000 0.278 251 V C 0.941 177.050 176.094 0.024 0.000 1.017 251 V CA 0.467 62.785 62.300 0.029 0.000 0.823 251 V CB 0.171 32.013 31.823 0.032 0.000 1.010 251 V HN 1.108 nan 8.190 nan 0.000 0.443 252 G N 5.271 114.083 108.800 0.020 0.000 2.595 252 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.297 252 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.297 252 G C 0.745 175.654 174.900 0.014 0.000 1.181 252 G CA 0.701 45.811 45.100 0.017 0.000 0.963 252 G HN 0.562 nan 8.290 nan 0.000 0.541 253 N N 1.210 119.919 118.700 0.015 0.000 2.220 253 N HA 0.113 4.853 4.740 -0.001 0.000 0.195 253 N C 0.187 175.706 175.510 0.015 0.000 1.123 253 N CA 0.820 53.877 53.050 0.012 0.000 0.874 253 N CB 0.505 38.999 38.487 0.011 0.000 0.995 253 N HN 0.514 nan 8.380 nan 0.000 0.498 254 T N 2.204 116.770 114.554 0.021 0.000 2.737 254 T HA 0.252 4.602 4.350 -0.001 0.000 0.296 254 T C 0.450 175.169 174.700 0.031 0.000 0.922 254 T CA -0.079 62.036 62.100 0.026 0.000 1.079 254 T CB 0.787 69.672 68.868 0.029 0.000 0.892 254 T HN -0.018 nan 8.240 nan 0.000 0.514 255 R N 2.663 123.182 120.500 0.032 0.000 2.294 255 R HA 0.608 4.947 4.340 -0.001 0.000 0.319 255 R C 0.588 176.922 176.300 0.057 0.000 0.984 255 R CA -0.604 55.522 56.100 0.043 0.000 0.861 255 R CB 1.147 31.464 30.300 0.030 0.000 1.104 255 R HN 0.808 nan 8.270 nan 0.000 0.451 256 T N -0.802 113.797 114.554 0.075 0.000 2.696 256 T HA 0.628 4.977 4.350 -0.001 0.000 0.291 256 T C -0.399 174.356 174.700 0.091 0.000 1.095 256 T CA -0.787 61.355 62.100 0.071 0.000 1.026 256 T CB 1.202 70.100 68.868 0.050 0.000 1.390 256 T HN 0.338 nan 8.240 nan 0.000 0.513 257 I N 0.616 121.215 120.570 0.048 0.000 2.569 257 I HA 0.648 4.817 4.170 -0.001 0.000 0.290 257 I C -0.574 175.541 176.117 -0.003 0.000 1.088 257 I CA -1.188 60.110 61.300 -0.003 0.000 1.047 257 I CB 1.994 39.958 38.000 -0.060 0.000 1.237 257 I HN 1.036 nan 8.210 nan 0.000 0.421 258 A N 5.587 128.401 122.820 -0.011 0.000 2.343 258 A HA 0.874 5.193 4.320 -0.001 0.000 0.316 258 A C -0.574 177.005 177.584 -0.007 0.000 1.104 258 A CA -0.460 51.581 52.037 0.007 0.000 0.768 258 A CB 1.230 20.239 19.000 0.016 0.000 1.213 258 A HN 0.937 nan 8.150 nan 0.000 0.456 259 C N 1.143 120.452 119.300 0.015 0.000 3.323 259 C HA 0.851 5.310 4.460 -0.001 0.000 0.324 259 C C -0.436 174.535 174.990 -0.031 0.000 1.428 259 C CA -0.791 58.211 59.018 -0.026 0.000 1.368 259 C CB 0.925 28.630 27.740 -0.059 0.000 1.731 259 C HN 1.125 nan 8.230 nan 0.000 0.455 260 Q N 0.366 120.109 119.800 -0.095 0.000 2.249 260 Q HA 0.437 4.777 4.340 -0.001 0.000 0.226 260 Q C -1.066 174.760 176.000 -0.289 0.000 0.983 260 Q CA -0.374 55.377 55.803 -0.087 0.000 0.930 260 Q CB 0.572 29.268 28.738 -0.071 0.000 1.193 260 Q HN 0.756 nan 8.270 nan 0.000 0.508 261 Y N 2.604 122.697 120.300 -0.344 0.000 2.465 261 Y HA 0.146 4.695 4.550 -0.002 0.000 0.331 261 Y C -2.083 173.512 175.900 -0.509 0.000 1.102 261 Y CA -2.034 55.733 58.100 -0.555 0.000 1.358 261 Y CB 0.605 38.968 38.460 -0.161 0.000 1.213 261 Y HN 0.518 nan 8.280 nan 0.000 0.525 262 P HA -0.015 nan 4.420 nan 0.000 0.266 262 P C -0.563 176.620 177.300 -0.195 0.000 1.195 262 P CA 0.331 63.128 63.100 -0.505 0.000 0.768 262 P CB 0.934 32.029 31.700 -1.009 0.000 0.838 263 L N 2.029 123.139 121.223 -0.189 0.000 2.453 263 L HA 0.078 4.417 4.340 -0.001 0.000 0.261 263 L C 2.393 179.205 176.870 -0.097 0.000 1.179 263 L CA -0.281 54.487 54.840 -0.120 0.000 0.813 263 L CB 0.072 42.055 42.059 -0.126 0.000 1.110 263 L HN 0.366 nan 8.230 nan 0.000 0.466 264 Q N 1.361 121.137 119.800 -0.039 0.000 2.096 264 Q HA -0.239 4.100 4.340 -0.001 0.000 0.208 264 Q C 1.992 177.995 176.000 0.005 0.000 0.993 264 Q CA 2.544 58.352 55.803 0.009 0.000 0.862 264 Q CB -0.243 28.515 28.738 0.032 0.000 0.915 264 Q HN 0.794 nan 8.270 nan 0.000 0.416 265 S N -1.060 114.631 115.700 -0.016 0.000 2.507 265 S HA -0.117 4.352 4.470 -0.001 0.000 0.235 265 S C 1.418 176.000 174.600 -0.030 0.000 0.988 265 S CA 0.998 59.192 58.200 -0.009 0.000 0.944 265 S CB -0.144 63.045 63.200 -0.018 0.000 0.762 265 S HN 0.571 nan 8.310 nan 0.000 0.526 266 Q N 0.106 119.858 119.800 -0.080 0.000 2.282 266 Q HA 0.369 4.709 4.340 -0.001 0.000 0.206 266 Q C 1.656 177.561 176.000 -0.158 0.000 0.878 266 Q CA -0.112 55.622 55.803 -0.115 0.000 0.944 266 Q CB -0.119 28.521 28.738 -0.164 0.000 1.100 266 Q HN 0.495 nan 8.270 nan 0.000 0.509 267 L N 0.944 122.064 121.223 -0.171 0.000 2.012 267 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 267 L C 2.482 179.288 176.870 -0.106 0.000 1.073 267 L CA 1.685 56.347 54.840 -0.297 0.000 0.748 267 L CB -0.381 41.522 42.059 -0.259 0.000 0.891 267 L HN 0.347 nan 8.230 nan 0.000 0.431 268 E N -0.332 119.921 120.200 0.088 0.000 2.058 268 E HA -0.275 4.074 4.350 -0.001 0.000 0.194 268 E C 2.326 178.985 176.600 0.099 0.000 0.997 268 E CA 1.633 58.142 56.400 0.181 0.000 0.801 268 E CB -0.028 29.766 29.700 0.157 0.000 0.746 268 E HN 0.301 nan 8.360 nan 0.000 0.450 269 S N -0.849 114.864 115.700 0.022 0.000 2.383 269 S HA -0.216 4.253 4.470 -0.001 0.000 0.227 269 S C 1.902 176.478 174.600 -0.040 0.000 1.026 269 S CA 1.483 59.680 58.200 -0.005 0.000 0.981 269 S CB -0.435 62.750 63.200 -0.025 0.000 0.818 269 S HN 0.517 nan 8.310 nan 0.000 0.472 270 H N 0.126 119.051 119.070 -0.242 0.000 2.321 270 H HA -0.025 4.530 4.556 -0.002 0.000 0.300 270 H C 1.593 176.732 175.328 -0.315 0.000 1.087 270 H CA 2.333 58.154 56.048 -0.379 0.000 1.319 270 H CB -0.606 28.753 29.762 -0.673 0.000 1.379 270 H HN 0.466 nan 8.280 nan 0.000 0.501 271 F N 0.208 120.047 119.950 -0.186 0.000 2.171 271 F HA -0.067 4.459 4.527 -0.002 0.000 0.300 271 F C 2.742 178.468 175.800 -0.123 0.000 1.090 271 F CA 1.387 59.282 58.000 -0.176 0.000 1.293 271 F CB -0.519 38.418 39.000 -0.104 0.000 1.013 271 F HN 0.123 nan 8.300 nan 0.000 0.486 272 R N 0.652 121.210 120.500 0.097 0.000 2.081 272 R HA -0.175 4.164 4.340 -0.001 0.000 0.235 272 R C 2.218 178.512 176.300 -0.010 0.000 1.131 272 R CA 1.648 57.776 56.100 0.046 0.000 0.960 272 R CB -0.792 29.531 30.300 0.038 0.000 0.856 272 R HN 0.365 nan 8.270 nan 0.000 0.436 273 M N -0.219 119.341 119.600 -0.065 0.000 2.080 273 M HA -0.177 4.302 4.480 -0.001 0.000 0.260 273 M C 1.707 177.943 176.300 -0.107 0.000 1.068 273 M CA 1.816 57.059 55.300 -0.095 0.000 1.109 273 M CB -0.147 32.365 32.600 -0.146 0.000 1.342 273 M HN 0.276 nan 8.290 nan 0.000 0.405 274 L N 0.242 121.365 121.223 -0.166 0.000 2.042 274 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 274 L C 2.809 179.666 176.870 -0.022 0.000 1.076 274 L CA 1.321 56.090 54.840 -0.118 0.000 0.749 274 L CB -1.054 40.921 42.059 -0.140 0.000 0.893 274 L HN 0.437 nan 8.230 nan 0.000 0.432 275 A N 0.017 122.845 122.820 0.012 0.000 1.873 275 A HA -0.188 4.131 4.320 -0.001 0.000 0.215 275 A C 2.151 179.735 177.584 -0.001 0.000 1.186 275 A CA 1.457 53.513 52.037 0.031 0.000 0.616 275 A CB -0.431 18.598 19.000 0.048 0.000 0.823 275 A HN 0.443 nan 8.150 nan 0.000 0.442 276 E N -0.394 119.800 120.200 -0.010 0.000 2.153 276 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 276 E C 1.646 178.220 176.600 -0.043 0.000 0.988 276 E CA 1.174 57.562 56.400 -0.021 0.000 0.811 276 E CB -0.245 29.450 29.700 -0.008 0.000 0.746 276 E HN 0.672 nan 8.360 nan 0.000 0.466 277 N N 0.845 119.522 118.700 -0.040 0.000 2.494 277 N HA -0.117 4.622 4.740 -0.001 0.000 0.182 277 N C -0.208 175.239 175.510 -0.105 0.000 1.076 277 N CA 0.257 53.282 53.050 -0.042 0.000 0.908 277 N CB 0.142 38.619 38.487 -0.018 0.000 0.967 277 N HN -0.168 nan 8.380 nan 0.000 0.449 278 R N -0.273 120.145 120.500 -0.137 0.000 3.416 278 R HA -0.133 4.206 4.340 -0.001 0.000 0.263 278 R C -0.907 175.325 176.300 -0.115 0.000 1.053 278 R CA 0.789 56.717 56.100 -0.287 0.000 0.705 278 R CB -3.240 26.622 30.300 -0.731 0.000 1.124 278 R HN 0.196 nan 8.270 nan 0.000 0.444 279 T N 1.702 116.254 114.554 -0.003 0.000 2.709 279 T HA 0.002 4.352 4.350 -0.001 0.000 0.269 279 T C -0.758 174.012 174.700 0.116 0.000 1.008 279 T CA -0.157 61.967 62.100 0.041 0.000 1.194 279 T CB 0.700 69.584 68.868 0.025 0.000 0.986 279 T HN 0.221 nan 8.240 nan 0.000 0.508 280 P HA 0.181 nan 4.420 nan 0.000 0.231 280 P C 0.207 177.561 177.300 0.091 0.000 1.168 280 P CA 0.469 63.652 63.100 0.139 0.000 0.779 280 P CB 0.548 32.320 31.700 0.120 0.000 0.844 281 V N -0.158 119.794 119.914 0.064 0.000 2.971 281 V HA 0.357 4.476 4.120 -0.001 0.000 0.281 281 V C -2.177 173.928 176.094 0.018 0.000 1.470 281 V CA -0.982 61.344 62.300 0.043 0.000 0.966 281 V CB 2.168 34.013 31.823 0.037 0.000 1.156 281 V HN -0.119 nan 8.190 nan 0.000 0.441 282 L N 6.667 127.889 121.223 -0.002 0.000 2.319 282 L HA 0.985 5.324 4.340 -0.001 0.000 0.281 282 L C -0.002 176.803 176.870 -0.108 0.000 1.005 282 L CA 0.201 55.011 54.840 -0.049 0.000 0.828 282 L CB 1.331 43.364 42.059 -0.044 0.000 1.227 282 L HN 0.974 nan 8.230 nan 0.000 0.415 283 A N 5.481 128.227 122.820 -0.124 0.000 2.258 283 A HA 0.718 5.037 4.320 -0.001 0.000 0.316 283 A C -0.950 176.462 177.584 -0.288 0.000 1.279 283 A CA -0.506 51.449 52.037 -0.136 0.000 0.876 283 A CB 0.806 19.776 19.000 -0.049 0.000 1.170 283 A HN 0.532 nan 8.150 nan 0.000 0.520 284 V N 4.509 124.213 119.914 -0.349 0.000 2.370 284 V HA 0.257 4.377 4.120 -0.001 0.000 0.283 284 V C 0.524 176.577 176.094 -0.069 0.000 1.023 284 V CA -0.106 61.896 62.300 -0.497 0.000 0.857 284 V CB 1.187 32.490 31.823 -0.866 0.000 0.985 284 V HN 0.869 nan 8.190 nan 0.000 0.443 285 L N 3.635 124.815 121.223 -0.072 0.000 2.728 285 L HA 0.479 4.818 4.340 -0.001 0.000 0.238 285 L C 1.176 178.085 176.870 0.066 0.000 1.143 285 L CA -0.003 54.845 54.840 0.013 0.000 0.937 285 L CB 0.282 42.216 42.059 -0.209 0.000 1.225 285 L HN 0.689 nan 8.230 nan 0.000 0.507 286 A N 0.802 123.745 122.820 0.206 0.000 2.388 286 A HA 0.442 4.761 4.320 -0.001 0.000 0.257 286 A C 0.747 178.555 177.584 0.374 0.000 1.095 286 A CA -0.161 52.050 52.037 0.290 0.000 0.791 286 A CB 0.350 19.640 19.000 0.483 0.000 1.029 286 A HN 0.338 nan 8.150 nan 0.000 0.489 287 S N 1.926 117.789 115.700 0.271 0.000 2.603 287 S HA 0.218 4.687 4.470 -0.001 0.000 0.268 287 S C 1.024 175.794 174.600 0.284 0.000 1.317 287 S CA 0.093 58.450 58.200 0.262 0.000 1.012 287 S CB 1.154 64.469 63.200 0.192 0.000 0.926 287 S HN 0.647 nan 8.310 nan 0.000 0.539 288 S N 1.775 117.627 115.700 0.255 0.000 2.419 288 S HA -0.081 4.388 4.470 -0.001 0.000 0.233 288 S C 2.073 176.752 174.600 0.131 0.000 1.016 288 S CA 1.292 59.623 58.200 0.218 0.000 0.974 288 S CB -0.569 62.740 63.200 0.182 0.000 0.786 288 S HN 0.754 nan 8.310 nan 0.000 0.492 289 S N 1.434 117.204 115.700 0.118 0.000 2.368 289 S HA -0.097 4.372 4.470 -0.001 0.000 0.224 289 S C 1.847 176.487 174.600 0.066 0.000 1.029 289 S CA 0.959 59.202 58.200 0.072 0.000 0.988 289 S CB -0.219 63.026 63.200 0.075 0.000 0.838 289 S HN 0.561 nan 8.310 nan 0.000 0.462 290 E N 0.789 121.081 120.200 0.153 0.000 2.047 290 E HA -0.060 4.289 4.350 -0.001 0.000 0.191 290 E C 1.963 178.646 176.600 0.138 0.000 0.987 290 E CA 1.010 57.563 56.400 0.255 0.000 0.799 290 E CB -0.245 29.630 29.700 0.291 0.000 0.752 290 E HN 0.454 nan 8.360 nan 0.000 0.449 291 I N 0.970 121.591 120.570 0.084 0.000 2.361 291 I HA -0.250 3.919 4.170 -0.001 0.000 0.251 291 I C 2.354 178.462 176.117 -0.014 0.000 1.133 291 I CA 0.902 62.206 61.300 0.007 0.000 1.413 291 I CB -0.196 37.845 38.000 0.068 0.000 1.073 291 I HN 0.086 nan 8.210 nan 0.000 0.424 292 A N -0.017 122.798 122.820 -0.009 0.000 2.119 292 A HA -0.075 4.245 4.320 -0.001 0.000 0.216 292 A C 1.267 178.796 177.584 -0.092 0.000 1.152 292 A CA 0.416 52.430 52.037 -0.038 0.000 0.708 292 A CB -0.432 18.555 19.000 -0.022 0.000 0.805 292 A HN 0.370 nan 8.150 nan 0.000 0.460 293 N N 1.096 119.700 118.700 -0.160 0.000 2.402 293 N HA 0.028 4.767 4.740 -0.001 0.000 0.259 293 N C 0.610 175.984 175.510 -0.227 0.000 1.167 293 N CA -0.081 52.774 53.050 -0.326 0.000 0.949 293 N CB 0.589 38.589 38.487 -0.811 0.000 1.212 293 N HN 0.262 nan 8.380 nan 0.000 0.493 294 Q N 3.094 122.806 119.800 -0.147 0.000 2.181 294 Q HA -0.117 4.222 4.340 -0.001 0.000 0.205 294 Q C 1.262 177.235 176.000 -0.046 0.000 0.980 294 Q CA 1.204 56.962 55.803 -0.075 0.000 0.862 294 Q CB -0.029 28.676 28.738 -0.055 0.000 0.905 294 Q HN 0.608 nan 8.270 nan 0.000 0.429 295 R N -0.556 119.893 120.500 -0.085 0.000 2.189 295 R HA -0.056 4.283 4.340 -0.001 0.000 0.223 295 R C 1.550 177.977 176.300 0.212 0.000 1.092 295 R CA 0.553 56.663 56.100 0.018 0.000 0.989 295 R CB -0.019 30.277 30.300 -0.008 0.000 0.876 295 R HN 0.161 nan 8.270 nan 0.000 0.457 296 F N -0.133 119.791 119.950 -0.044 0.000 2.710 296 F HA 0.216 4.742 4.527 -0.002 0.000 0.298 296 F C 1.604 177.335 175.800 -0.115 0.000 1.137 296 F CA 0.416 58.378 58.000 -0.062 0.000 1.444 296 F CB -0.600 38.363 39.000 -0.062 0.000 1.111 296 F HN 0.134 nan 8.300 nan 0.000 0.580 297 G N 1.630 110.476 108.800 0.076 0.000 2.338 297 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.296 297 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.296 297 G C 0.102 174.954 174.900 -0.081 0.000 1.040 297 G CA 0.102 45.194 45.100 -0.013 0.000 1.004 297 G HN 0.302 nan 8.290 nan 0.000 0.509 298 M N 1.692 121.212 119.600 -0.134 0.000 2.065 298 M HA 0.274 4.754 4.480 -0.001 0.000 0.332 298 M C -2.072 174.147 176.300 -0.135 0.000 0.988 298 M CA -1.811 53.246 55.300 -0.405 0.000 0.944 298 M CB 1.875 34.004 32.600 -0.785 0.000 1.357 298 M HN 0.039 nan 8.290 nan 0.000 0.388 299 P HA -0.039 nan 4.420 nan 0.000 0.268 299 P C -0.761 176.737 177.300 0.331 0.000 1.204 299 P CA 0.062 63.292 63.100 0.218 0.000 0.768 299 P CB 0.755 32.599 31.700 0.239 0.000 0.842 300 D N 2.996 123.477 120.400 0.135 0.000 2.508 300 D HA -0.019 4.620 4.640 -0.001 0.000 0.224 300 D C 0.738 177.020 176.300 -0.030 0.000 1.171 300 D CA -0.379 53.575 54.000 -0.077 0.000 1.006 300 D CB -0.457 40.233 40.800 -0.183 0.000 1.073 300 D HN 0.366 nan 8.370 nan 0.000 0.513 301 Y N 1.992 122.314 120.300 0.037 0.000 2.482 301 Y HA 0.124 4.673 4.550 -0.001 0.000 0.270 301 Y C 0.940 176.971 175.900 0.217 0.000 1.152 301 Y CA -0.165 58.037 58.100 0.170 0.000 1.292 301 Y CB -0.544 37.980 38.460 0.107 0.000 1.070 301 Y HN 0.148 nan 8.280 nan 0.000 0.528 302 F N -0.971 118.697 119.950 -0.470 0.000 2.724 302 F HA 0.500 5.026 4.527 -0.001 0.000 0.306 302 F C 1.455 176.986 175.800 -0.450 0.000 1.100 302 F CA -0.656 57.089 58.000 -0.425 0.000 1.255 302 F CB -0.162 38.427 39.000 -0.684 0.000 1.072 302 F HN -0.249 nan 8.300 nan 0.000 0.589 303 R N 1.254 121.238 120.500 -0.858 0.000 2.334 303 R HA 0.229 4.568 4.340 -0.001 0.000 0.216 303 R C -0.185 175.972 176.300 -0.239 0.000 0.905 303 R CA 0.147 55.858 56.100 -0.649 0.000 1.064 303 R CB 0.161 30.055 30.300 -0.677 0.000 1.046 303 R HN 0.561 nan 8.270 nan 0.000 0.508 304 Q N -1.135 118.579 119.800 -0.145 0.000 2.462 304 Q HA 0.434 4.773 4.340 -0.001 0.000 0.285 304 Q C -1.232 174.799 176.000 0.051 0.000 1.035 304 Q CA -0.851 54.938 55.803 -0.023 0.000 0.799 304 Q CB 1.706 30.432 28.738 -0.019 0.000 1.452 304 Q HN -0.217 nan 8.270 nan 0.000 0.404 305 S N -0.488 115.243 115.700 0.052 0.000 2.652 305 S HA 0.917 5.386 4.470 -0.001 0.000 0.270 305 S C -0.101 174.535 174.600 0.061 0.000 1.243 305 S CA 0.214 58.453 58.200 0.064 0.000 0.999 305 S CB 1.237 64.456 63.200 0.032 0.000 0.973 305 S HN 0.859 nan 8.310 nan 0.000 0.544 306 G N -0.087 108.737 108.800 0.040 0.000 2.451 306 G HA2 0.492 4.451 3.960 -0.001 0.000 0.292 306 G HA3 0.492 4.451 3.960 -0.001 0.000 0.292 306 G C -1.656 173.061 174.900 -0.306 0.000 1.427 306 G CA -0.635 44.379 45.100 -0.143 0.000 0.792 306 G HN 0.597 nan 8.290 nan 0.000 0.498 307 T N 0.445 114.648 114.554 -0.585 0.000 2.807 307 T HA 0.614 4.963 4.350 -0.001 0.000 0.279 307 T C -1.574 172.692 174.700 -0.722 0.000 0.993 307 T CA -0.061 61.777 62.100 -0.437 0.000 0.970 307 T CB 1.034 69.770 68.868 -0.220 0.000 0.950 307 T HN 0.382 nan 8.240 nan 0.000 0.441 308 Y N 1.793 122.100 120.300 0.012 0.000 2.535 308 Y HA 0.517 5.067 4.550 0.000 0.000 0.341 308 Y C 1.041 176.972 175.900 0.051 0.000 1.041 308 Y CA -0.464 57.677 58.100 0.068 0.000 1.307 308 Y CB 1.046 39.610 38.460 0.174 0.000 1.095 308 Y HN 1.041 nan 8.280 nan 0.000 0.534 309 G N 1.541 110.404 108.800 0.106 0.000 2.561 309 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.289 309 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.289 309 G C 1.195 176.127 174.900 0.052 0.000 1.169 309 G CA 0.554 45.700 45.100 0.076 0.000 0.980 309 G HN 0.986 nan 8.290 nan 0.000 0.550 310 S N 0.056 115.790 115.700 0.057 0.000 2.593 310 S HA 0.504 4.974 4.470 -0.001 0.000 0.217 310 S C 0.933 175.556 174.600 0.038 0.000 0.966 310 S CA 0.638 58.860 58.200 0.037 0.000 0.914 310 S CB -0.023 63.197 63.200 0.033 0.000 0.776 310 S HN 0.670 nan 8.310 nan 0.000 0.523 311 I N 2.855 123.464 120.570 0.065 0.000 2.412 311 I HA 0.343 4.512 4.170 -0.001 0.000 0.296 311 I C -0.079 176.053 176.117 0.024 0.000 0.987 311 I CA -0.561 60.766 61.300 0.046 0.000 1.180 311 I CB 1.980 40.022 38.000 0.070 0.000 1.340 311 I HN 0.153 nan 8.210 nan 0.000 0.455 312 T N 3.138 117.676 114.554 -0.026 0.000 2.807 312 T HA 0.727 5.077 4.350 -0.001 0.000 0.279 312 T C -0.592 174.056 174.700 -0.087 0.000 0.993 312 T CA -0.717 61.357 62.100 -0.044 0.000 0.970 312 T CB 1.743 70.590 68.868 -0.036 0.000 0.950 312 T HN 0.211 nan 8.240 nan 0.000 0.441 313 V N 2.615 122.479 119.914 -0.083 0.000 2.604 313 V HA 0.571 4.691 4.120 -0.001 0.000 0.305 313 V C -0.187 175.900 176.094 -0.013 0.000 1.043 313 V CA -0.851 61.378 62.300 -0.119 0.000 0.888 313 V CB 1.712 33.345 31.823 -0.317 0.000 0.995 313 V HN 1.050 nan 8.190 nan 0.000 0.429 314 E N 2.294 122.498 120.200 0.006 0.000 2.176 314 E HA 0.548 4.897 4.350 -0.001 0.000 0.267 314 E C -1.010 175.631 176.600 0.069 0.000 0.893 314 E CA -0.247 56.174 56.400 0.036 0.000 0.761 314 E CB 1.765 31.483 29.700 0.030 0.000 1.133 314 E HN 0.673 nan 8.360 nan 0.000 0.409 315 S N 4.068 119.817 115.700 0.082 0.000 2.451 315 S HA 0.490 4.959 4.470 -0.001 0.000 0.301 315 S C -1.074 173.611 174.600 0.142 0.000 1.116 315 S CA -0.668 57.602 58.200 0.118 0.000 1.093 315 S CB 0.566 63.814 63.200 0.080 0.000 1.017 315 S HN 0.448 nan 8.310 nan 0.000 0.482 316 K N 3.687 124.202 120.400 0.192 0.000 2.427 316 K HA 0.415 4.734 4.320 -0.001 0.000 0.252 316 K C -0.855 175.878 176.600 0.221 0.000 0.931 316 K CA -0.557 55.831 56.287 0.167 0.000 0.793 316 K CB 1.950 34.513 32.500 0.105 0.000 1.211 316 K HN 0.584 nan 8.250 nan 0.000 0.426 317 M N 2.081 121.770 119.600 0.148 0.000 2.235 317 M HA 0.137 4.616 4.480 -0.001 0.000 0.351 317 M C 0.813 177.077 176.300 -0.059 0.000 1.178 317 M CA 0.122 55.412 55.300 -0.018 0.000 1.143 317 M CB 1.021 33.593 32.600 -0.047 0.000 1.530 317 M HN 0.893 nan 8.290 nan 0.000 0.461 318 T N -0.670 113.800 114.554 -0.139 0.000 1.654 318 T HA 0.318 4.667 4.350 -0.001 0.000 0.183 318 T C 0.048 174.688 174.700 -0.099 0.000 0.710 318 T CA -0.788 61.266 62.100 -0.077 0.000 1.182 318 T CB 0.085 68.932 68.868 -0.035 0.000 3.311 318 T HN 0.714 nan 8.240 nan 0.000 0.424 319 Q N 0.605 120.358 119.800 -0.079 0.000 2.249 319 Q HA 0.556 4.895 4.340 -0.001 0.000 0.226 319 Q C -0.982 174.968 176.000 -0.084 0.000 0.983 319 Q CA -0.829 54.934 55.803 -0.066 0.000 0.930 319 Q CB 0.726 29.441 28.738 -0.038 0.000 1.193 319 Q HN 0.606 nan 8.270 nan 0.000 0.508 320 Q N 0.485 120.249 119.800 -0.059 0.000 2.304 320 Q HA 0.525 4.864 4.340 -0.001 0.000 0.270 320 Q C -1.618 174.363 176.000 -0.031 0.000 1.035 320 Q CA -0.699 55.073 55.803 -0.051 0.000 0.781 320 Q CB 2.710 31.419 28.738 -0.048 0.000 1.261 320 Q HN 0.478 nan 8.270 nan 0.000 0.444 321 V N 1.469 121.369 119.914 -0.024 0.000 2.444 321 V HA 0.534 4.653 4.120 -0.001 0.000 0.294 321 V C 0.334 176.418 176.094 -0.018 0.000 1.022 321 V CA -0.798 61.492 62.300 -0.018 0.000 0.850 321 V CB 1.740 33.556 31.823 -0.012 0.000 0.992 321 V HN 0.875 nan 8.190 nan 0.000 0.426 322 G N 3.478 112.266 108.800 -0.020 0.000 2.406 322 G HA2 0.459 4.418 3.960 -0.001 0.000 0.251 322 G HA3 0.459 4.418 3.960 -0.001 0.000 0.251 322 G C 0.385 175.268 174.900 -0.027 0.000 1.271 322 G CA -0.292 44.794 45.100 -0.023 0.000 0.859 322 G HN 0.752 nan 8.290 nan 0.000 0.540 323 L N 1.718 122.919 121.223 -0.037 0.000 2.664 323 L HA 0.398 4.737 4.340 -0.001 0.000 0.233 323 L C 1.260 178.095 176.870 -0.059 0.000 1.113 323 L CA 0.487 55.299 54.840 -0.047 0.000 0.896 323 L CB -0.372 41.653 42.059 -0.057 0.000 1.163 323 L HN 0.924 nan 8.230 nan 0.000 0.497 324 G N -0.270 108.497 108.800 -0.054 0.000 2.587 324 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.686 324 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.686 324 G C -0.416 174.444 174.900 -0.066 0.000 1.236 324 G CA -0.594 44.472 45.100 -0.056 0.000 0.820 324 G HN 0.118 nan 8.290 nan 0.000 0.645 325 D N -1.063 119.302 120.400 -0.058 0.000 2.882 325 D HA -0.055 4.584 4.640 -0.001 0.000 0.229 325 D C 1.993 178.262 176.300 -0.053 0.000 1.167 325 D CA 3.566 57.531 54.000 -0.059 0.000 0.759 325 D CB -1.275 39.476 40.800 -0.081 0.000 1.088 325 D HN 2.460 nan 8.370 nan 0.000 0.425 326 G N -1.271 107.504 108.800 -0.043 0.000 2.212 326 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.266 326 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.266 326 G C 0.365 175.244 174.900 -0.036 0.000 0.978 326 G CA 0.253 45.333 45.100 -0.033 0.000 0.632 326 G HN 0.491 nan 8.290 nan 0.000 0.537 327 I N 1.949 122.486 120.570 -0.055 0.000 2.533 327 I HA 0.285 4.455 4.170 -0.001 0.000 0.284 327 I C 0.714 176.806 176.117 -0.041 0.000 1.109 327 I CA 0.417 61.682 61.300 -0.058 0.000 1.412 327 I CB 0.432 38.366 38.000 -0.110 0.000 1.396 327 I HN 0.057 nan 8.210 nan 0.000 0.543 328 M N 5.467 125.051 119.600 -0.027 0.000 2.436 328 M HA 0.526 5.005 4.480 -0.001 0.000 0.331 328 M C -0.124 176.166 176.300 -0.017 0.000 1.135 328 M CA -0.807 54.480 55.300 -0.021 0.000 0.987 328 M CB 1.764 34.354 32.600 -0.016 0.000 1.687 328 M HN 0.586 nan 8.290 nan 0.000 0.445 329 A N 2.432 125.247 122.820 -0.009 0.000 2.267 329 A HA 0.571 4.890 4.320 -0.001 0.000 0.315 329 A C -0.828 176.761 177.584 0.009 0.000 1.297 329 A CA -0.702 51.341 52.037 0.010 0.000 0.865 329 A CB 0.219 19.230 19.000 0.017 0.000 1.165 329 A HN 0.732 nan 8.150 nan 0.000 0.513 330 D N 3.196 123.620 120.400 0.040 0.000 2.232 330 D HA 0.434 5.073 4.640 -0.001 0.000 0.242 330 D C -0.105 176.194 176.300 -0.003 0.000 1.093 330 D CA 0.401 54.403 54.000 0.003 0.000 0.845 330 D CB 1.423 42.285 40.800 0.104 0.000 1.124 330 D HN 0.518 nan 8.370 nan 0.000 0.467 331 M N 1.914 121.402 119.600 -0.187 0.000 2.537 331 M HA 0.461 4.940 4.480 -0.001 0.000 0.324 331 M C -1.005 175.083 176.300 -0.354 0.000 1.187 331 M CA -0.640 54.594 55.300 -0.110 0.000 0.993 331 M CB 1.446 34.024 32.600 -0.038 0.000 1.666 331 M HN 0.304 nan 8.290 nan 0.000 0.461 332 Y N -1.266 119.089 120.300 0.091 0.000 2.689 332 Y HA 0.587 5.136 4.550 -0.001 0.000 0.333 332 Y C -0.393 175.554 175.900 0.079 0.000 1.190 332 Y CA -1.032 57.127 58.100 0.099 0.000 1.063 332 Y CB 1.934 40.484 38.460 0.151 0.000 1.294 332 Y HN 0.440 nan 8.280 nan 0.000 0.466 333 T N 2.639 117.355 114.554 0.269 0.000 2.879 333 T HA 0.593 4.942 4.350 -0.001 0.000 0.290 333 T C -1.179 173.627 174.700 0.176 0.000 0.993 333 T CA -0.616 61.587 62.100 0.172 0.000 0.975 333 T CB 0.578 69.513 68.868 0.111 0.000 0.981 333 T HN 0.332 nan 8.240 nan 0.000 0.439 334 L N 3.317 124.635 121.223 0.159 0.000 2.298 334 L HA 0.455 4.794 4.340 -0.001 0.000 0.284 334 L C 0.078 177.015 176.870 0.112 0.000 1.013 334 L CA -0.705 54.228 54.840 0.154 0.000 0.824 334 L CB 1.511 43.701 42.059 0.219 0.000 1.221 334 L HN 0.592 nan 8.230 nan 0.000 0.418 335 T N 4.718 119.316 114.554 0.074 0.000 2.743 335 T HA 0.510 4.860 4.350 -0.001 0.000 0.292 335 T C 0.104 174.811 174.700 0.011 0.000 0.972 335 T CA -0.194 61.935 62.100 0.049 0.000 0.967 335 T CB 0.655 69.547 68.868 0.040 0.000 0.926 335 T HN 0.271 nan 8.240 nan 0.000 0.459 336 I N 4.317 124.895 120.570 0.014 0.000 2.312 336 I HA 0.411 4.580 4.170 -0.001 0.000 0.290 336 I C 0.542 176.654 176.117 -0.008 0.000 1.008 336 I CA -0.607 60.675 61.300 -0.030 0.000 1.226 336 I CB 0.844 38.851 38.000 0.012 0.000 1.371 336 I HN 0.315 nan 8.210 nan 0.000 0.468 337 R N 5.270 125.755 120.500 -0.025 0.000 2.562 337 R HA 0.632 4.971 4.340 -0.001 0.000 0.298 337 R C -0.845 175.454 176.300 -0.002 0.000 0.961 337 R CA -0.791 55.306 56.100 -0.005 0.000 0.881 337 R CB 2.604 32.901 30.300 -0.005 0.000 1.159 337 R HN 0.573 nan 8.270 nan 0.000 0.450 338 E N 1.571 121.777 120.200 0.010 0.000 2.321 338 E HA 0.351 4.700 4.350 -0.001 0.000 0.281 338 E C -1.392 175.217 176.600 0.014 0.000 0.910 338 E CA -0.687 55.721 56.400 0.014 0.000 0.770 338 E CB 1.792 31.506 29.700 0.023 0.000 1.225 338 E HN 0.745 nan 8.360 nan 0.000 0.417 339 A N 2.552 125.380 122.820 0.012 0.000 2.566 339 A HA 0.411 4.730 4.320 -0.001 0.000 0.245 339 A C 1.272 178.864 177.584 0.013 0.000 1.056 339 A CA 1.228 53.272 52.037 0.011 0.000 0.757 339 A CB -0.604 18.402 19.000 0.009 0.000 0.979 339 A HN 1.320 nan 8.150 nan 0.000 0.508 340 G N 1.203 110.011 108.800 0.013 0.000 2.176 340 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.253 340 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.253 340 G C 0.119 175.028 174.900 0.015 0.000 0.979 340 G CA 0.555 45.663 45.100 0.013 0.000 0.641 340 G HN 0.917 nan 8.290 nan 0.000 0.530 341 Q N -0.188 119.622 119.800 0.018 0.000 2.351 341 Q HA 0.517 4.856 4.340 -0.001 0.000 0.273 341 Q C -0.093 175.921 176.000 0.024 0.000 1.077 341 Q CA -0.864 54.951 55.803 0.021 0.000 0.843 341 Q CB 1.402 30.154 28.738 0.023 0.000 1.367 341 Q HN 0.146 nan 8.270 nan 0.000 0.449 342 K N 1.520 121.938 120.400 0.029 0.000 2.350 342 K HA 0.229 4.548 4.320 -0.001 0.000 0.279 342 K C -0.334 176.292 176.600 0.044 0.000 1.027 342 K CA 0.021 56.331 56.287 0.038 0.000 0.969 342 K CB 0.415 32.943 32.500 0.047 0.000 0.954 342 K HN 0.515 nan 8.250 nan 0.000 0.474 343 T N 3.933 118.513 114.554 0.043 0.000 2.870 343 T HA 0.263 4.613 4.350 -0.001 0.000 0.300 343 T C 0.395 175.135 174.700 0.066 0.000 0.989 343 T CA -0.228 61.898 62.100 0.044 0.000 1.139 343 T CB 0.344 69.231 68.868 0.033 0.000 0.920 343 T HN 0.201 nan 8.240 nan 0.000 0.537 344 I N 3.200 123.815 120.570 0.074 0.000 2.498 344 I HA 0.346 4.516 4.170 -0.001 0.000 0.290 344 I C 0.389 176.566 176.117 0.100 0.000 1.032 344 I CA -0.876 60.490 61.300 0.111 0.000 1.073 344 I CB 1.947 40.021 38.000 0.123 0.000 1.251 344 I HN 0.684 nan 8.210 nan 0.000 0.426 345 S N 5.417 121.180 115.700 0.104 0.000 2.475 345 S HA 0.806 5.275 4.470 -0.001 0.000 0.298 345 S C -0.587 174.081 174.600 0.113 0.000 1.119 345 S CA -0.654 57.599 58.200 0.089 0.000 1.085 345 S CB 2.011 65.244 63.200 0.055 0.000 1.028 345 S HN 0.278 nan 8.310 nan 0.000 0.489 346 V N 3.747 123.732 119.914 0.118 0.000 2.448 346 V HA 0.480 4.599 4.120 -0.001 0.000 0.295 346 V C -2.573 173.587 176.094 0.109 0.000 1.025 346 V CA -2.153 60.218 62.300 0.120 0.000 0.859 346 V CB 1.480 33.376 31.823 0.123 0.000 0.988 346 V HN 0.736 nan 8.190 nan 0.000 0.431 347 P HA 0.309 nan 4.420 nan 0.000 0.276 347 P C -0.917 176.432 177.300 0.082 0.000 1.230 347 P CA -0.069 63.083 63.100 0.086 0.000 0.776 347 P CB 0.950 32.689 31.700 0.064 0.000 0.888 348 V N 4.439 124.420 119.914 0.113 0.000 2.540 348 V HA 0.346 4.465 4.120 -0.001 0.000 0.302 348 V C -0.089 176.074 176.094 0.116 0.000 1.035 348 V CA -0.672 61.676 62.300 0.081 0.000 0.873 348 V CB 2.349 34.229 31.823 0.095 0.000 0.992 348 V HN 0.180 nan 8.190 nan 0.000 0.428 349 V N 4.322 124.263 119.914 0.045 0.000 2.350 349 V HA 0.385 4.504 4.120 -0.001 0.000 0.285 349 V C -0.301 175.850 176.094 0.094 0.000 1.014 349 V CA -0.479 61.869 62.300 0.079 0.000 0.831 349 V CB 1.092 32.942 31.823 0.045 0.000 1.000 349 V HN 0.935 nan 8.190 nan 0.000 0.433 350 H N 4.444 123.558 119.070 0.073 0.000 2.511 350 H HA 0.600 5.156 4.556 -0.001 0.000 0.328 350 H C -1.407 174.004 175.328 0.139 0.000 1.044 350 H CA -0.711 55.380 56.048 0.072 0.000 1.212 350 H CB 1.964 31.879 29.762 0.255 0.000 1.428 350 H HN 0.443 nan 8.280 nan 0.000 0.483 351 V N 5.670 125.580 119.914 -0.007 0.000 2.318 351 V HA 0.166 4.285 4.120 -0.001 0.000 0.271 351 V C 1.140 177.091 176.094 -0.237 0.000 1.030 351 V CA 0.219 62.482 62.300 -0.061 0.000 0.844 351 V CB 1.114 33.041 31.823 0.172 0.000 1.015 351 V HN 1.046 nan 8.190 nan 0.000 0.460 352 G N 3.885 112.420 108.800 -0.441 0.000 2.939 352 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.210 352 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.210 352 G C 0.595 175.513 174.900 0.031 0.000 1.160 352 G CA 0.018 44.961 45.100 -0.261 0.000 0.770 352 G HN 0.749 nan 8.290 nan 0.000 0.543 353 N N -0.765 117.971 118.700 0.059 0.000 2.458 353 N HA 0.113 4.852 4.740 -0.001 0.000 0.274 353 N C -0.813 174.811 175.510 0.189 0.000 1.242 353 N CA -1.199 51.912 53.050 0.103 0.000 0.904 353 N CB 0.130 38.646 38.487 0.048 0.000 1.206 353 N HN 0.183 nan 8.380 nan 0.000 0.510 354 W N 3.644 124.958 121.300 0.023 0.000 2.453 354 W HA 0.495 5.155 4.660 -0.001 0.000 0.298 354 W C -2.731 173.820 176.519 0.053 0.000 0.983 354 W CA -2.844 54.520 57.345 0.031 0.000 1.600 354 W CB 0.646 30.123 29.460 0.028 0.000 1.430 354 W HN 0.007 nan 8.180 nan 0.000 0.422 355 P HA -0.033 nan 4.420 nan 0.000 0.267 355 P C 0.348 177.742 177.300 0.156 0.000 1.200 355 P CA 0.518 63.747 63.100 0.216 0.000 0.772 355 P CB 1.299 33.104 31.700 0.175 0.000 0.855 356 D N 2.220 122.659 120.400 0.064 0.000 2.378 356 D HA -0.085 4.554 4.640 -0.001 0.000 0.238 356 D C 0.431 176.743 176.300 0.020 0.000 1.180 356 D CA -0.013 53.980 54.000 -0.012 0.000 0.895 356 D CB 0.226 41.006 40.800 -0.033 0.000 1.192 356 D HN 0.370 nan 8.370 nan 0.000 0.438 357 Q N -1.916 117.875 119.800 -0.015 0.000 2.481 357 Q HA -0.196 4.143 4.340 -0.001 0.000 0.258 357 Q C 0.164 176.205 176.000 0.068 0.000 0.961 357 Q CA 1.595 57.403 55.803 0.008 0.000 1.121 357 Q CB -2.810 25.925 28.738 -0.005 0.000 1.503 357 Q HN 0.917 nan 8.270 nan 0.000 0.544 358 T N -3.941 110.698 114.554 0.141 0.000 2.864 358 T HA 0.874 5.223 4.350 -0.001 0.000 0.289 358 T C -0.910 174.022 174.700 0.387 0.000 1.082 358 T CA -0.323 61.906 62.100 0.216 0.000 1.009 358 T CB 2.780 71.783 68.868 0.225 0.000 1.234 358 T HN 0.488 nan 8.240 nan 0.000 0.526 359 A N 1.399 124.391 122.820 0.287 0.000 2.375 359 A HA 0.717 5.037 4.320 -0.001 0.000 0.295 359 A C 0.182 177.751 177.584 -0.025 0.000 1.066 359 A CA -0.651 51.550 52.037 0.274 0.000 0.722 359 A CB 0.948 20.055 19.000 0.179 0.000 1.206 359 A HN 1.736 nan 8.150 nan 0.000 0.435 360 V N 1.450 121.131 119.914 -0.387 0.000 3.185 360 V HA 0.618 4.737 4.120 -0.001 0.000 0.305 360 V C 0.904 176.831 176.094 -0.279 0.000 1.090 360 V CA -0.030 61.967 62.300 -0.505 0.000 1.107 360 V CB 0.698 31.953 31.823 -0.948 0.000 1.061 360 V HN 1.449 nan 8.190 nan 0.000 0.480 361 S N 1.605 117.176 115.700 -0.214 0.000 2.569 361 S HA 0.054 4.523 4.470 -0.001 0.000 0.274 361 S C 1.444 175.970 174.600 -0.123 0.000 1.353 361 S CA 0.142 58.262 58.200 -0.133 0.000 1.023 361 S CB 0.661 63.796 63.200 -0.108 0.000 0.876 361 S HN 1.773 nan 8.310 nan 0.000 0.540 362 S N 0.945 116.598 115.700 -0.078 0.000 2.399 362 S HA -0.167 4.302 4.470 -0.001 0.000 0.231 362 S C 1.356 175.917 174.600 -0.065 0.000 1.022 362 S CA 1.214 59.378 58.200 -0.060 0.000 0.983 362 S CB -0.788 62.385 63.200 -0.044 0.000 0.803 362 S HN 0.795 nan 8.310 nan 0.000 0.480 363 E N 1.454 121.611 120.200 -0.070 0.000 2.051 363 E HA -0.017 4.332 4.350 -0.001 0.000 0.192 363 E C 2.208 178.761 176.600 -0.078 0.000 0.991 363 E CA 1.133 57.494 56.400 -0.065 0.000 0.799 363 E CB -0.761 28.902 29.700 -0.061 0.000 0.748 363 E HN 0.401 nan 8.360 nan 0.000 0.449 364 V N 0.804 120.650 119.914 -0.112 0.000 2.343 364 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 364 V C 2.115 178.126 176.094 -0.138 0.000 1.051 364 V CA 2.188 64.404 62.300 -0.141 0.000 1.036 364 V CB -0.791 30.902 31.823 -0.217 0.000 0.654 364 V HN 0.348 nan 8.190 nan 0.000 0.451 365 T N -0.519 113.948 114.554 -0.146 0.000 2.746 365 T HA -0.245 4.104 4.350 -0.001 0.000 0.267 365 T C 1.951 176.634 174.700 -0.029 0.000 1.039 365 T CA 1.784 63.831 62.100 -0.088 0.000 1.142 365 T CB -0.193 68.643 68.868 -0.054 0.000 0.866 365 T HN 0.437 nan 8.240 nan 0.000 0.444 366 K N 0.992 121.372 120.400 -0.033 0.000 2.057 366 K HA -0.014 4.305 4.320 -0.001 0.000 0.207 366 K C 2.491 179.082 176.600 -0.014 0.000 1.049 366 K CA 1.170 57.447 56.287 -0.017 0.000 0.931 366 K CB -0.282 32.205 32.500 -0.022 0.000 0.714 366 K HN 0.287 nan 8.250 nan 0.000 0.440 367 A N 1.102 123.906 122.820 -0.027 0.000 1.930 367 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 367 A C 1.993 179.571 177.584 -0.010 0.000 1.175 367 A CA 1.143 53.167 52.037 -0.022 0.000 0.627 367 A CB -0.491 18.489 19.000 -0.034 0.000 0.815 367 A HN 0.379 nan 8.150 nan 0.000 0.443 368 L N -0.259 120.959 121.223 -0.009 0.000 2.056 368 L HA 0.012 4.352 4.340 -0.001 0.000 0.207 368 L C 2.627 179.518 176.870 0.035 0.000 1.078 368 L CA 2.141 56.993 54.840 0.020 0.000 0.749 368 L CB -0.825 41.258 42.059 0.041 0.000 0.901 368 L HN 0.314 nan 8.230 nan 0.000 0.433 369 A N -1.401 121.439 122.820 0.034 0.000 1.902 369 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 369 A C 2.393 179.993 177.584 0.026 0.000 1.181 369 A CA 1.991 54.050 52.037 0.037 0.000 0.623 369 A CB -0.960 18.061 19.000 0.036 0.000 0.818 369 A HN 0.528 nan 8.150 nan 0.000 0.443 370 S N -0.641 115.069 115.700 0.016 0.000 2.368 370 S HA -0.126 4.343 4.470 -0.001 0.000 0.225 370 S C 1.863 176.472 174.600 0.014 0.000 1.030 370 S CA 1.406 59.613 58.200 0.012 0.000 0.999 370 S CB -0.391 62.812 63.200 0.005 0.000 0.844 370 S HN 0.518 nan 8.310 nan 0.000 0.459 371 L N 1.847 123.078 121.223 0.014 0.000 2.056 371 L HA -0.006 4.334 4.340 -0.001 0.000 0.207 371 L C 2.141 179.025 176.870 0.022 0.000 1.078 371 L CA 1.592 56.441 54.840 0.015 0.000 0.749 371 L CB -0.731 41.337 42.059 0.015 0.000 0.901 371 L HN 0.120 nan 8.230 nan 0.000 0.433 372 V N -0.019 119.912 119.914 0.028 0.000 2.343 372 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 372 V C 2.296 178.408 176.094 0.029 0.000 1.051 372 V CA 1.988 64.306 62.300 0.030 0.000 1.036 372 V CB -0.825 31.019 31.823 0.036 0.000 0.654 372 V HN 0.460 nan 8.190 nan 0.000 0.451 373 D N -0.517 119.900 120.400 0.028 0.000 2.117 373 D HA -0.187 4.452 4.640 -0.001 0.000 0.198 373 D C 2.206 178.521 176.300 0.025 0.000 0.982 373 D CA 1.448 55.464 54.000 0.027 0.000 0.828 373 D CB -0.127 40.688 40.800 0.025 0.000 0.967 373 D HN 0.449 nan 8.370 nan 0.000 0.464 374 Q N 0.616 120.428 119.800 0.021 0.000 2.084 374 Q HA -0.096 4.243 4.340 -0.001 0.000 0.202 374 Q C 1.927 177.939 176.000 0.020 0.000 0.978 374 Q CA 1.790 57.604 55.803 0.018 0.000 0.844 374 Q CB -0.547 28.199 28.738 0.013 0.000 0.898 374 Q HN 0.102 nan 8.270 nan 0.000 0.426 375 T N 0.328 114.895 114.554 0.023 0.000 2.746 375 T HA -0.122 4.227 4.350 -0.001 0.000 0.267 375 T C 1.723 176.444 174.700 0.034 0.000 1.039 375 T CA 1.447 63.562 62.100 0.026 0.000 1.142 375 T CB -0.628 68.257 68.868 0.029 0.000 0.866 375 T HN 0.475 nan 8.240 nan 0.000 0.444 376 A N 1.327 124.171 122.820 0.039 0.000 1.902 376 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 376 A C 2.203 179.819 177.584 0.053 0.000 1.181 376 A CA 1.960 54.028 52.037 0.051 0.000 0.623 376 A CB -0.616 18.412 19.000 0.047 0.000 0.818 376 A HN 0.466 nan 8.150 nan 0.000 0.443 377 E N -0.216 120.007 120.200 0.040 0.000 2.058 377 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 377 E C 2.025 178.645 176.600 0.033 0.000 0.997 377 E CA 2.113 58.535 56.400 0.036 0.000 0.801 377 E CB -0.577 29.139 29.700 0.026 0.000 0.746 377 E HN 0.519 nan 8.360 nan 0.000 0.450 378 T N 0.086 114.655 114.554 0.024 0.000 2.746 378 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 378 T C 1.789 176.492 174.700 0.005 0.000 1.039 378 T CA 1.718 63.824 62.100 0.011 0.000 1.142 378 T CB -0.274 68.597 68.868 0.005 0.000 0.866 378 T HN 0.047 nan 8.240 nan 0.000 0.444 379 K N 1.335 121.748 120.400 0.021 0.000 2.062 379 K HA 0.068 4.387 4.320 -0.001 0.000 0.205 379 K C 2.358 179.002 176.600 0.074 0.000 1.051 379 K CA 1.102 57.396 56.287 0.013 0.000 0.941 379 K CB -0.230 32.309 32.500 0.065 0.000 0.719 379 K HN 0.147 nan 8.250 nan 0.000 0.440 380 R N 0.380 120.961 120.500 0.134 0.000 2.091 380 R HA -0.187 4.152 4.340 -0.001 0.000 0.238 380 R C 1.991 178.372 176.300 0.135 0.000 1.136 380 R CA 2.080 58.290 56.100 0.184 0.000 0.959 380 R CB -0.530 29.837 30.300 0.112 0.000 0.856 380 R HN 0.309 nan 8.270 nan 0.000 0.437 381 N N 0.190 118.929 118.700 0.066 0.000 2.104 381 N HA -0.220 4.520 4.740 -0.001 0.000 0.190 381 N C 1.879 177.400 175.510 0.019 0.000 1.024 381 N CA 1.728 54.802 53.050 0.039 0.000 0.853 381 N CB -0.186 38.312 38.487 0.019 0.000 1.008 381 N HN 0.191 nan 8.380 nan 0.000 0.424 382 M N -0.478 119.103 119.600 -0.033 0.000 2.080 382 M HA -0.196 4.283 4.480 -0.001 0.000 0.260 382 M C 1.157 177.399 176.300 -0.096 0.000 1.068 382 M CA 1.639 56.872 55.300 -0.111 0.000 1.109 382 M CB -0.866 31.598 32.600 -0.227 0.000 1.342 382 M HN 0.252 nan 8.290 nan 0.000 0.405 383 Y N 1.309 121.616 120.300 0.012 0.000 2.224 383 Y HA -0.192 4.357 4.550 -0.002 0.000 0.289 383 Y C 2.404 178.310 175.900 0.009 0.000 1.146 383 Y CA 1.830 59.937 58.100 0.011 0.000 1.182 383 Y CB -0.698 37.770 38.460 0.013 0.000 0.983 383 Y HN 0.423 nan 8.280 nan 0.000 0.524 384 E N -0.577 119.716 120.200 0.156 0.000 2.106 384 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 384 E C 2.300 178.935 176.600 0.059 0.000 0.984 384 E CA 1.478 57.932 56.400 0.091 0.000 0.806 384 E CB -0.319 29.420 29.700 0.066 0.000 0.750 384 E HN 0.511 nan 8.360 nan 0.000 0.458 385 S N 1.063 116.787 115.700 0.040 0.000 2.447 385 S HA -0.089 4.381 4.470 -0.001 0.000 0.233 385 S C 1.672 176.286 174.600 0.024 0.000 1.006 385 S CA 0.851 59.063 58.200 0.021 0.000 0.957 385 S CB -0.085 63.117 63.200 0.003 0.000 0.773 385 S HN 0.103 nan 8.310 nan 0.000 0.507 386 K N 0.645 121.068 120.400 0.039 0.000 2.374 386 K HA 0.289 4.608 4.320 -0.001 0.000 0.196 386 K C 0.927 177.561 176.600 0.057 0.000 1.023 386 K CA 0.305 56.619 56.287 0.044 0.000 1.103 386 K CB 0.038 32.568 32.500 0.051 0.000 0.848 386 K HN 0.501 nan 8.250 nan 0.000 0.528 387 G N 2.434 111.270 108.800 0.059 0.000 2.246 387 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.273 387 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.273 387 G C -0.006 174.928 174.900 0.057 0.000 1.055 387 G CA 0.495 45.624 45.100 0.049 0.000 0.851 387 G HN 0.308 nan 8.290 nan 0.000 0.500 388 S N -0.388 115.364 115.700 0.087 0.000 2.560 388 S HA 0.441 4.910 4.470 -0.001 0.000 0.284 388 S C 1.935 176.547 174.600 0.021 0.000 1.327 388 S CA 0.801 59.044 58.200 0.071 0.000 1.055 388 S CB 0.673 63.937 63.200 0.107 0.000 0.868 388 S HN 1.586 nan 8.310 nan 0.000 0.506 389 S N 3.946 119.647 115.700 0.001 0.000 2.522 389 S HA 0.055 4.525 4.470 -0.001 0.000 0.227 389 S C 1.783 176.363 174.600 -0.033 0.000 0.986 389 S CA 0.424 58.617 58.200 -0.012 0.000 0.929 389 S CB -0.438 62.756 63.200 -0.011 0.000 0.769 389 S HN 0.904 nan 8.310 nan 0.000 0.529 390 A N 1.449 124.231 122.820 -0.063 0.000 2.067 390 A HA 0.146 4.465 4.320 -0.001 0.000 0.219 390 A C 2.153 179.699 177.584 -0.065 0.000 1.158 390 A CA 1.142 53.124 52.037 -0.093 0.000 0.661 390 A CB -0.841 18.045 19.000 -0.190 0.000 0.801 390 A HN 0.457 nan 8.150 nan 0.000 0.452 391 V N -0.633 119.260 119.914 -0.036 0.000 2.594 391 V HA -0.178 3.941 4.120 -0.001 0.000 0.253 391 V C 2.509 178.592 176.094 -0.018 0.000 1.069 391 V CA 1.697 63.989 62.300 -0.014 0.000 1.082 391 V CB -0.804 31.025 31.823 0.010 0.000 0.680 391 V HN 0.582 nan 8.190 nan 0.000 0.469 392 A N -1.249 121.558 122.820 -0.022 0.000 2.345 392 A HA 0.129 4.448 4.320 -0.001 0.000 0.225 392 A C 0.690 178.254 177.584 -0.033 0.000 1.243 392 A CA 0.056 52.080 52.037 -0.023 0.000 0.875 392 A CB -0.089 18.900 19.000 -0.017 0.000 0.929 392 A HN 0.414 nan 8.150 nan 0.000 0.502 393 D N -0.098 120.276 120.400 -0.042 0.000 2.440 393 D HA 0.094 4.733 4.640 -0.001 0.000 0.239 393 D C -0.105 176.156 176.300 -0.066 0.000 1.084 393 D CA -0.306 53.661 54.000 -0.055 0.000 0.843 393 D CB 1.028 41.795 40.800 -0.055 0.000 1.097 393 D HN 0.233 nan 8.370 nan 0.000 0.531 394 D N 1.889 122.240 120.400 -0.082 0.000 2.309 394 D HA -0.153 4.486 4.640 -0.001 0.000 0.212 394 D C 1.139 177.350 176.300 -0.148 0.000 0.968 394 D CA 0.733 54.674 54.000 -0.099 0.000 0.882 394 D CB 0.578 41.315 40.800 -0.105 0.000 0.918 394 D HN 0.365 nan 8.370 nan 0.000 0.503 395 S N -1.148 114.445 115.700 -0.179 0.000 2.575 395 S HA 0.130 4.599 4.470 -0.001 0.000 0.215 395 S C 0.745 175.336 174.600 -0.016 0.000 0.966 395 S CA -0.321 57.727 58.200 -0.254 0.000 0.911 395 S CB 0.557 63.560 63.200 -0.328 0.000 0.780 395 S HN 0.042 nan 8.310 nan 0.000 0.514 396 K N 0.290 120.673 120.400 -0.028 0.000 2.280 396 K HA 0.621 4.940 4.320 -0.001 0.000 0.234 396 K C -0.241 176.344 176.600 -0.025 0.000 1.028 396 K CA -1.050 55.228 56.287 -0.015 0.000 0.882 396 K CB 0.807 33.272 32.500 -0.059 0.000 1.194 396 K HN 0.042 nan 8.250 nan 0.000 0.458 397 L N 0.213 121.405 121.223 -0.051 0.000 3.865 397 L HA -0.285 4.054 4.340 -0.001 0.000 0.408 397 L C -0.492 176.385 176.870 0.013 0.000 1.209 397 L CA 0.511 55.328 54.840 -0.038 0.000 0.940 397 L CB -1.426 40.609 42.059 -0.039 0.000 1.971 397 L HN 0.527 nan 8.230 nan 0.000 0.899 398 R N 0.265 120.783 120.500 0.031 0.000 2.312 398 R HA 0.458 4.798 4.340 -0.001 0.000 0.311 398 R C -2.236 174.089 176.300 0.042 0.000 1.004 398 R CA -1.825 54.305 56.100 0.051 0.000 0.902 398 R CB 0.799 31.157 30.300 0.096 0.000 1.073 398 R HN -0.175 nan 8.270 nan 0.000 0.457 399 P HA -0.005 nan 4.420 nan 0.000 0.269 399 P C -0.808 176.506 177.300 0.023 0.000 1.209 399 P CA -0.043 63.076 63.100 0.031 0.000 0.776 399 P CB 0.694 32.413 31.700 0.032 0.000 0.876 400 V N 5.047 124.966 119.914 0.010 0.000 2.448 400 V HA 0.405 4.524 4.120 -0.001 0.000 0.295 400 V C 0.103 176.196 176.094 -0.002 0.000 1.025 400 V CA -0.297 62.006 62.300 0.006 0.000 0.859 400 V CB 1.205 33.027 31.823 -0.002 0.000 0.988 400 V HN 0.314 nan 8.190 nan 0.000 0.431 401 I N 5.249 125.824 120.570 0.008 0.000 2.498 401 I HA 0.698 4.867 4.170 -0.001 0.000 0.290 401 I C -0.525 175.611 176.117 0.032 0.000 1.032 401 I CA -0.275 61.011 61.300 -0.023 0.000 1.073 401 I CB 2.000 39.994 38.000 -0.010 0.000 1.251 401 I HN 0.940 nan 8.210 nan 0.000 0.426 402 H N 3.600 122.633 119.070 -0.062 0.000 3.037 402 H HA 0.811 5.366 4.556 -0.001 0.000 0.355 402 H C -0.697 174.597 175.328 -0.057 0.000 1.263 402 H CA -1.051 54.957 56.048 -0.066 0.000 1.129 402 H CB 1.042 30.749 29.762 -0.092 0.000 1.861 402 H HN 0.690 nan 8.280 nan 0.000 0.546 403 C N 1.284 120.702 119.300 0.197 0.000 3.070 403 C HA 0.581 5.040 4.460 -0.001 0.000 0.076 403 C C 1.811 177.009 174.990 0.347 0.000 2.295 403 C CA 0.013 59.118 59.018 0.144 0.000 1.731 403 C CB 0.358 28.051 27.740 -0.079 0.000 2.780 403 C HN 0.961 nan 8.230 nan 0.000 0.381 404 R N 0.616 121.233 120.500 0.195 0.000 2.072 404 R HA 0.337 4.677 4.340 -0.001 0.000 0.214 404 R C 2.037 178.486 176.300 0.247 0.000 1.168 404 R CA 1.193 57.431 56.100 0.230 0.000 1.020 404 R CB -0.444 29.930 30.300 0.122 0.000 0.914 404 R HN 0.712 nan 8.270 nan 0.000 0.449 405 A N -0.450 122.485 122.820 0.190 0.000 2.095 405 A HA 0.254 4.574 4.320 -0.001 0.000 0.212 405 A C 1.220 178.862 177.584 0.096 0.000 1.162 405 A CA 0.790 52.956 52.037 0.215 0.000 0.753 405 A CB 0.113 19.132 19.000 0.031 0.000 0.840 405 A HN 0.606 nan 8.150 nan 0.000 0.468 406 G N -1.106 107.728 108.800 0.056 0.000 2.149 406 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.235 406 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.235 406 G C 0.755 175.657 174.900 0.004 0.000 1.018 406 G CA 0.794 45.914 45.100 0.033 0.000 0.728 406 G HN 1.687 nan 8.290 nan 0.000 0.508 407 V N -4.538 115.364 119.914 -0.021 0.000 3.408 407 V HA 0.673 4.793 4.120 -0.001 0.000 0.263 407 V C 1.739 177.807 176.094 -0.043 0.000 1.503 407 V CA 1.435 63.718 62.300 -0.028 0.000 1.046 407 V CB -0.050 31.753 31.823 -0.033 0.000 0.851 407 V HN 0.920 nan 8.190 nan 0.000 0.435 408 G N 0.905 109.659 108.800 -0.076 0.000 2.680 408 G HA2 0.112 4.071 3.960 -0.001 0.000 0.224 408 G HA3 0.112 4.071 3.960 -0.001 0.000 0.224 408 G C 1.418 176.248 174.900 -0.116 0.000 1.454 408 G CA 0.413 45.464 45.100 -0.082 0.000 0.900 408 G HN 0.315 nan 8.290 nan 0.000 0.570 409 R N -0.052 120.282 120.500 -0.276 0.000 2.091 409 R HA -0.051 4.288 4.340 -0.001 0.000 0.238 409 R C 2.789 178.891 176.300 -0.331 0.000 1.136 409 R CA 1.862 57.617 56.100 -0.577 0.000 0.959 409 R CB -0.702 28.902 30.300 -1.160 0.000 0.856 409 R HN 0.304 nan 8.270 nan 0.000 0.437 410 T N 0.636 115.070 114.554 -0.200 0.000 2.746 410 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 410 T C 1.896 176.586 174.700 -0.018 0.000 1.039 410 T CA 1.491 63.541 62.100 -0.084 0.000 1.142 410 T CB -0.214 68.631 68.868 -0.040 0.000 0.866 410 T HN 0.419 nan 8.240 nan 0.000 0.444 411 A N 0.890 123.704 122.820 -0.011 0.000 1.930 411 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 411 A C 2.239 179.856 177.584 0.055 0.000 1.175 411 A CA 1.710 53.761 52.037 0.023 0.000 0.627 411 A CB -0.660 18.351 19.000 0.019 0.000 0.815 411 A HN 0.560 nan 8.150 nan 0.000 0.443 412 Q N -0.878 118.971 119.800 0.082 0.000 2.084 412 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 412 Q C 1.975 178.073 176.000 0.164 0.000 0.978 412 Q CA 1.746 57.641 55.803 0.153 0.000 0.844 412 Q CB -0.223 28.684 28.738 0.282 0.000 0.898 412 Q HN 0.547 nan 8.270 nan 0.000 0.426 413 L N 0.456 121.785 121.223 0.176 0.000 2.056 413 L HA -0.097 4.243 4.340 -0.001 0.000 0.207 413 L C 1.995 178.920 176.870 0.091 0.000 1.078 413 L CA 1.535 56.469 54.840 0.157 0.000 0.749 413 L CB -0.384 41.770 42.059 0.158 0.000 0.901 413 L HN 0.314 nan 8.230 nan 0.000 0.433 414 I N -0.418 120.193 120.570 0.068 0.000 2.286 414 I HA -0.222 3.947 4.170 -0.001 0.000 0.248 414 I C 2.436 178.584 176.117 0.052 0.000 1.115 414 I CA 1.255 62.587 61.300 0.052 0.000 1.392 414 I CB -1.069 36.956 38.000 0.042 0.000 1.065 414 I HN 0.442 nan 8.210 nan 0.000 0.418 415 G N 0.530 109.364 108.800 0.057 0.000 2.418 415 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 415 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 415 G C 1.864 176.794 174.900 0.050 0.000 1.158 415 G CA 0.802 45.934 45.100 0.052 0.000 0.771 415 G HN 0.489 nan 8.290 nan 0.000 0.545 416 A N 0.477 123.332 122.820 0.058 0.000 1.933 416 A HA 0.065 4.384 4.320 -0.001 0.000 0.218 416 A C 2.450 180.058 177.584 0.040 0.000 1.175 416 A CA 1.726 53.791 52.037 0.047 0.000 0.628 416 A CB -0.331 18.701 19.000 0.054 0.000 0.814 416 A HN 0.393 nan 8.150 nan 0.000 0.444 417 M N -0.403 119.224 119.600 0.045 0.000 2.175 417 M HA -0.172 4.308 4.480 -0.001 0.000 0.264 417 M C 2.474 178.794 176.300 0.033 0.000 1.063 417 M CA 1.697 57.020 55.300 0.039 0.000 1.119 417 M CB -0.647 31.978 32.600 0.041 0.000 1.377 417 M HN 0.798 nan 8.290 nan 0.000 0.415 418 C N -0.142 119.179 119.300 0.035 0.000 2.448 418 C HA 0.007 4.466 4.460 -0.001 0.000 0.280 418 C C 2.339 177.346 174.990 0.028 0.000 1.398 418 C CA 0.180 59.217 59.018 0.031 0.000 1.774 418 C CB -0.964 26.795 27.740 0.032 0.000 1.888 418 C HN 0.523 nan 8.230 nan 0.000 0.519 419 M N 1.355 120.972 119.600 0.029 0.000 2.558 419 M HA 0.035 4.515 4.480 -0.001 0.000 0.255 419 M C 1.594 177.907 176.300 0.021 0.000 1.113 419 M CA 0.804 56.120 55.300 0.025 0.000 1.097 419 M CB -0.566 32.049 32.600 0.025 0.000 1.426 419 M HN 0.490 nan 8.290 nan 0.000 0.488 420 N N 0.533 119.246 118.700 0.021 0.000 2.336 420 N HA -0.039 4.700 4.740 -0.001 0.000 0.189 420 N C -0.257 175.264 175.510 0.018 0.000 1.113 420 N CA 0.248 53.308 53.050 0.018 0.000 0.858 420 N CB 0.329 38.828 38.487 0.019 0.000 0.970 420 N HN 0.056 nan 8.380 nan 0.000 0.471 421 D N -0.284 120.128 120.400 0.020 0.000 2.316 421 D HA 0.035 4.674 4.640 -0.001 0.000 0.245 421 D C 0.806 177.116 176.300 0.017 0.000 1.171 421 D CA -0.031 53.980 54.000 0.019 0.000 0.856 421 D CB 1.132 41.944 40.800 0.020 0.000 1.090 421 D HN 0.282 nan 8.370 nan 0.000 0.476 422 S N 3.703 119.412 115.700 0.015 0.000 2.500 422 S HA -0.113 4.357 4.470 -0.001 0.000 0.239 422 S C 1.374 175.982 174.600 0.013 0.000 0.989 422 S CA 0.507 58.715 58.200 0.013 0.000 0.951 422 S CB -0.004 63.203 63.200 0.011 0.000 0.759 422 S HN 0.501 nan 8.310 nan 0.000 0.523 423 R N 1.026 121.534 120.500 0.013 0.000 2.300 423 R HA 0.259 4.598 4.340 -0.001 0.000 0.199 423 R C 0.292 176.600 176.300 0.013 0.000 0.920 423 R CA 0.243 56.350 56.100 0.012 0.000 1.046 423 R CB -0.137 30.170 30.300 0.011 0.000 0.984 423 R HN 0.328 nan 8.270 nan 0.000 0.493 424 N N 0.896 119.605 118.700 0.016 0.000 2.389 424 N HA 0.064 4.803 4.740 -0.001 0.000 0.237 424 N C -0.674 174.847 175.510 0.019 0.000 1.148 424 N CA 0.153 53.214 53.050 0.017 0.000 0.854 424 N CB 0.703 39.202 38.487 0.020 0.000 1.115 424 N HN -0.033 nan 8.380 nan 0.000 0.492 425 S N 1.413 117.123 115.700 0.017 0.000 2.552 425 S HA -0.010 4.459 4.470 -0.001 0.000 0.289 425 S C 0.935 175.546 174.600 0.018 0.000 1.304 425 S CA 0.070 58.281 58.200 0.018 0.000 1.063 425 S CB 0.734 63.944 63.200 0.015 0.000 0.848 425 S HN 0.281 nan 8.310 nan 0.000 0.499 426 Q N -1.524 118.289 119.800 0.022 0.000 2.342 426 Q HA -0.207 4.132 4.340 -0.001 0.000 0.196 426 Q C -0.312 175.700 176.000 0.021 0.000 0.629 426 Q CA 0.537 56.352 55.803 0.020 0.000 1.365 426 Q CB -1.771 26.975 28.738 0.014 0.000 1.406 426 Q HN 0.669 nan 8.270 nan 0.000 0.840 427 L N 2.364 123.601 121.223 0.023 0.000 2.418 427 L HA 0.287 4.626 4.340 -0.001 0.000 0.274 427 L C 0.737 177.624 176.870 0.030 0.000 1.135 427 L CA 0.592 55.446 54.840 0.023 0.000 0.870 427 L CB 0.800 42.873 42.059 0.024 0.000 1.154 427 L HN 0.255 nan 8.230 nan 0.000 0.462 428 S N 3.386 119.102 115.700 0.027 0.000 2.669 428 S HA 0.319 4.788 4.470 -0.001 0.000 0.270 428 S C 1.193 175.815 174.600 0.038 0.000 1.225 428 S CA -0.448 57.772 58.200 0.033 0.000 0.991 428 S CB 1.367 64.579 63.200 0.021 0.000 0.987 428 S HN 0.449 nan 8.310 nan 0.000 0.552 429 V N 1.115 121.057 119.914 0.047 0.000 2.427 429 V HA -0.133 3.986 4.120 -0.001 0.000 0.248 429 V C 2.758 178.874 176.094 0.037 0.000 1.051 429 V CA 2.235 64.564 62.300 0.048 0.000 1.048 429 V CB -1.256 30.604 31.823 0.062 0.000 0.666 429 V HN 1.042 nan 8.190 nan 0.000 0.456 430 E N 0.161 120.379 120.200 0.029 0.000 2.058 430 E HA -0.284 4.065 4.350 -0.001 0.000 0.194 430 E C 1.901 178.514 176.600 0.022 0.000 0.997 430 E CA 1.736 58.149 56.400 0.022 0.000 0.801 430 E CB -0.093 29.616 29.700 0.015 0.000 0.746 430 E HN 0.600 nan 8.360 nan 0.000 0.450 431 D N 0.150 120.563 120.400 0.021 0.000 2.092 431 D HA -0.197 4.442 4.640 -0.001 0.000 0.193 431 D C 2.126 178.441 176.300 0.024 0.000 0.994 431 D CA 1.332 55.344 54.000 0.020 0.000 0.828 431 D CB -0.278 40.533 40.800 0.019 0.000 0.963 431 D HN 0.312 nan 8.370 nan 0.000 0.450 432 M N 0.298 119.915 119.600 0.028 0.000 2.073 432 M HA -0.184 4.295 4.480 -0.001 0.000 0.258 432 M C 2.436 178.755 176.300 0.032 0.000 1.070 432 M CA 1.283 56.602 55.300 0.032 0.000 1.103 432 M CB -0.328 32.293 32.600 0.036 0.000 1.321 432 M HN -0.095 nan 8.290 nan 0.000 0.405 433 V N 0.068 120.002 119.914 0.032 0.000 2.379 433 V HA -0.212 3.908 4.120 -0.001 0.000 0.245 433 V C 2.510 178.621 176.094 0.029 0.000 1.044 433 V CA 1.984 64.303 62.300 0.031 0.000 1.036 433 V CB -1.058 30.783 31.823 0.031 0.000 0.664 433 V HN 0.617 nan 8.190 nan 0.000 0.453 434 S N 0.066 115.781 115.700 0.026 0.000 2.382 434 S HA -0.307 4.162 4.470 -0.001 0.000 0.228 434 S C 1.922 176.536 174.600 0.025 0.000 1.027 434 S CA 1.659 59.874 58.200 0.024 0.000 0.991 434 S CB -0.487 62.724 63.200 0.019 0.000 0.823 434 S HN 0.678 nan 8.310 nan 0.000 0.469 435 Q N 0.511 120.326 119.800 0.025 0.000 2.079 435 Q HA 0.085 4.425 4.340 -0.001 0.000 0.200 435 Q C 2.407 178.426 176.000 0.032 0.000 0.974 435 Q CA 1.580 57.398 55.803 0.026 0.000 0.840 435 Q CB -0.328 28.425 28.738 0.025 0.000 0.898 435 Q HN 0.595 nan 8.270 nan 0.000 0.430 436 M N -0.136 119.485 119.600 0.034 0.000 2.159 436 M HA -0.165 4.314 4.480 -0.001 0.000 0.263 436 M C 2.087 178.412 176.300 0.042 0.000 1.063 436 M CA 1.486 56.809 55.300 0.038 0.000 1.110 436 M CB -0.174 32.447 32.600 0.036 0.000 1.374 436 M HN 0.116 nan 8.290 nan 0.000 0.411 437 R N -0.422 120.103 120.500 0.041 0.000 2.075 437 R HA -0.060 4.279 4.340 -0.001 0.000 0.232 437 R C 2.114 178.449 176.300 0.057 0.000 1.126 437 R CA 1.149 57.279 56.100 0.050 0.000 0.963 437 R CB -0.497 29.829 30.300 0.043 0.000 0.858 437 R HN 0.223 nan 8.270 nan 0.000 0.435 438 V N 1.263 121.200 119.914 0.039 0.000 2.626 438 V HA -0.196 3.924 4.120 -0.001 0.000 0.252 438 V C 1.759 177.865 176.094 0.020 0.000 1.067 438 V CA 1.630 63.945 62.300 0.024 0.000 1.081 438 V CB -0.337 31.494 31.823 0.012 0.000 0.686 438 V HN 0.371 nan 8.190 nan 0.000 0.468 439 Q N -1.181 118.640 119.800 0.035 0.000 2.360 439 Q HA 0.136 4.475 4.340 -0.001 0.000 0.202 439 Q C 1.940 177.973 176.000 0.056 0.000 0.915 439 Q CA 0.264 56.091 55.803 0.040 0.000 0.943 439 Q CB 0.520 29.286 28.738 0.047 0.000 1.064 439 Q HN 0.603 nan 8.270 nan 0.000 0.511 440 R N 0.036 120.582 120.500 0.076 0.000 5.072 440 R HA 0.078 4.418 4.340 -0.001 0.000 0.116 440 R C -0.901 175.511 176.300 0.186 0.000 1.152 440 R CA 0.874 57.034 56.100 0.100 0.000 0.887 440 R CB 0.689 31.029 30.300 0.065 0.000 1.367 440 R HN 0.245 nan 8.270 nan 0.000 0.403 441 N N -2.102 116.688 118.700 0.150 0.000 3.046 441 N HA 0.188 4.928 4.740 -0.001 0.000 0.243 441 N C 0.040 175.611 175.510 0.103 0.000 1.452 441 N CA -0.281 52.879 53.050 0.183 0.000 0.882 441 N CB 0.776 39.306 38.487 0.071 0.000 1.425 441 N HN 0.163 nan 8.380 nan 0.000 0.517 442 G N -0.537 108.320 108.800 0.096 0.000 2.708 442 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.210 442 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.210 442 G C 0.460 175.373 174.900 0.022 0.000 1.141 442 G CA 0.498 45.632 45.100 0.057 0.000 0.788 442 G HN 0.573 nan 8.290 nan 0.000 0.531 443 I N 0.619 121.193 120.570 0.006 0.000 3.427 443 I HA 0.166 4.335 4.170 -0.001 0.000 0.288 443 I C 0.966 177.078 176.117 -0.007 0.000 1.249 443 I CA -0.168 61.123 61.300 -0.014 0.000 1.421 443 I CB -0.815 37.160 38.000 -0.042 0.000 1.086 443 I HN 0.110 nan 8.210 nan 0.000 0.448 444 M N 2.025 121.630 119.600 0.008 0.000 2.336 444 M HA -0.047 4.432 4.480 -0.001 0.000 0.371 444 M C 0.518 176.825 176.300 0.012 0.000 1.542 444 M CA 0.727 56.034 55.300 0.011 0.000 0.959 444 M CB -0.482 32.133 32.600 0.025 0.000 2.033 444 M HN 0.010 nan 8.290 nan 0.000 0.472 445 V N 3.306 123.226 119.914 0.009 0.000 5.149 445 V HA -0.220 3.899 4.120 -0.001 0.000 0.365 445 V C 1.183 177.281 176.094 0.007 0.000 0.607 445 V CA 0.861 63.172 62.300 0.018 0.000 1.433 445 V CB -1.608 30.232 31.823 0.028 0.000 1.723 445 V HN 1.018 nan 8.190 nan 0.000 0.491 446 Q N 2.070 121.866 119.800 -0.006 0.000 1.994 446 Q HA -0.050 4.289 4.340 -0.001 0.000 0.198 446 Q C 1.169 177.165 176.000 -0.007 0.000 0.976 446 Q CA 1.042 56.834 55.803 -0.019 0.000 0.828 446 Q CB 0.301 29.012 28.738 -0.046 0.000 0.894 446 Q HN 0.707 nan 8.270 nan 0.000 0.432 447 K N 1.928 122.331 120.400 0.005 0.000 2.237 447 K HA 0.045 4.364 4.320 -0.001 0.000 0.270 447 K C 0.570 177.186 176.600 0.027 0.000 1.015 447 K CA -0.049 56.247 56.287 0.016 0.000 0.949 447 K CB 0.652 33.170 32.500 0.031 0.000 0.976 447 K HN 0.184 nan 8.250 nan 0.000 0.472 448 D N 1.865 122.279 120.400 0.023 0.000 2.178 448 D HA -0.152 4.488 4.640 -0.001 0.000 0.201 448 D C 1.356 177.676 176.300 0.034 0.000 0.980 448 D CA 1.134 55.149 54.000 0.026 0.000 0.842 448 D CB 0.444 41.256 40.800 0.020 0.000 0.948 448 D HN 0.533 nan 8.370 nan 0.000 0.472 449 E N 1.091 121.314 120.200 0.039 0.000 2.204 449 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 449 E C 1.822 178.458 176.600 0.060 0.000 0.989 449 E CA 0.669 57.096 56.400 0.045 0.000 0.824 449 E CB -0.558 29.171 29.700 0.049 0.000 0.756 449 E HN 0.450 nan 8.360 nan 0.000 0.477 450 Q N 0.279 120.123 119.800 0.074 0.000 2.083 450 Q HA -0.039 4.300 4.340 -0.001 0.000 0.198 450 Q C 2.309 178.352 176.000 0.072 0.000 0.969 450 Q CA 0.916 56.777 55.803 0.096 0.000 0.838 450 Q CB -0.164 28.636 28.738 0.102 0.000 0.900 450 Q HN 0.165 nan 8.270 nan 0.000 0.436 451 L N 1.407 122.662 121.223 0.054 0.000 2.083 451 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 451 L C 1.390 178.287 176.870 0.045 0.000 1.083 451 L CA 1.814 56.682 54.840 0.047 0.000 0.752 451 L CB -0.355 41.727 42.059 0.039 0.000 0.899 451 L HN 0.094 nan 8.230 nan 0.000 0.433 452 D N -0.870 119.554 120.400 0.040 0.000 2.178 452 D HA -0.155 4.484 4.640 -0.001 0.000 0.201 452 D C 2.336 178.651 176.300 0.025 0.000 0.980 452 D CA 1.465 55.484 54.000 0.032 0.000 0.842 452 D CB -0.146 40.669 40.800 0.026 0.000 0.948 452 D HN 0.293 nan 8.370 nan 0.000 0.472 453 V N 1.119 121.051 119.914 0.030 0.000 2.343 453 V HA -0.205 3.915 4.120 -0.001 0.000 0.247 453 V C 2.629 178.736 176.094 0.022 0.000 1.051 453 V CA 1.083 63.396 62.300 0.021 0.000 1.036 453 V CB -0.412 31.432 31.823 0.035 0.000 0.654 453 V HN 0.207 nan 8.190 nan 0.000 0.451 454 L N -0.751 120.495 121.223 0.038 0.000 2.083 454 L HA -0.165 4.174 4.340 -0.001 0.000 0.209 454 L C 2.359 179.250 176.870 0.035 0.000 1.083 454 L CA 1.579 56.443 54.840 0.039 0.000 0.752 454 L CB -0.531 41.558 42.059 0.050 0.000 0.899 454 L HN 0.272 nan 8.230 nan 0.000 0.433 455 I N 0.018 120.612 120.570 0.040 0.000 2.226 455 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 455 I C 2.734 178.848 176.117 -0.005 0.000 1.100 455 I CA 1.366 62.698 61.300 0.053 0.000 1.374 455 I CB -0.276 37.765 38.000 0.069 0.000 1.057 455 I HN 0.245 nan 8.210 nan 0.000 0.413 456 K N 1.322 121.707 120.400 -0.026 0.000 2.097 456 K HA -0.150 4.169 4.320 -0.001 0.000 0.205 456 K C 2.171 178.721 176.600 -0.084 0.000 1.050 456 K CA 1.252 57.496 56.287 -0.072 0.000 0.938 456 K CB -0.011 32.460 32.500 -0.049 0.000 0.718 456 K HN 0.263 nan 8.250 nan 0.000 0.442 457 L N 0.375 121.572 121.223 -0.043 0.000 2.093 457 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 457 L C 2.613 179.459 176.870 -0.039 0.000 1.085 457 L CA 1.126 55.944 54.840 -0.035 0.000 0.755 457 L CB -0.486 41.569 42.059 -0.008 0.000 0.904 457 L HN 0.275 nan 8.230 nan 0.000 0.435 458 A N -0.005 122.803 122.820 -0.020 0.000 1.877 458 A HA -0.267 4.052 4.320 -0.001 0.000 0.216 458 A C 2.238 179.783 177.584 -0.066 0.000 1.186 458 A CA 1.849 53.894 52.037 0.014 0.000 0.620 458 A CB -0.536 18.521 19.000 0.096 0.000 0.822 458 A HN 0.469 nan 8.150 nan 0.000 0.443 459 E N -0.396 119.629 120.200 -0.292 0.000 2.118 459 E HA -0.128 4.221 4.350 -0.001 0.000 0.195 459 E C 1.928 178.310 176.600 -0.364 0.000 0.992 459 E CA 1.167 57.102 56.400 -0.775 0.000 0.804 459 E CB -0.489 28.609 29.700 -1.004 0.000 0.741 459 E HN 0.495 nan 8.360 nan 0.000 0.458 460 G N -0.040 108.637 108.800 -0.204 0.000 2.470 460 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.220 460 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.220 460 G C 1.284 176.144 174.900 -0.066 0.000 1.121 460 G CA 0.649 45.679 45.100 -0.117 0.000 0.766 460 G HN 0.322 nan 8.290 nan 0.000 0.553 461 Q N -0.892 118.880 119.800 -0.046 0.000 2.319 461 Q HA 0.283 4.622 4.340 -0.001 0.000 0.209 461 Q C 1.559 177.575 176.000 0.028 0.000 0.884 461 Q CA 0.243 56.043 55.803 -0.004 0.000 0.938 461 Q CB 0.771 29.515 28.738 0.009 0.000 1.098 461 Q HN 0.423 nan 8.270 nan 0.000 0.517 462 G N 2.537 111.363 108.800 0.044 0.000 2.160 462 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.251 462 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.251 462 G C 0.000 175.006 174.900 0.177 0.000 1.008 462 G CA 0.327 45.510 45.100 0.139 0.000 0.724 462 G HN 0.282 nan 8.290 nan 0.000 0.514 463 R N 1.115 121.715 120.500 0.166 0.000 2.390 463 R HA 0.444 4.783 4.340 -0.001 0.000 0.291 463 R C -1.860 174.556 176.300 0.194 0.000 1.070 463 R CA -1.418 54.765 56.100 0.139 0.000 1.014 463 R CB 0.829 31.186 30.300 0.095 0.000 1.007 463 R HN 0.156 nan 8.270 nan 0.000 0.466 464 P HA -0.000 nan 4.420 nan 0.000 0.271 464 P C 0.163 177.491 177.300 0.048 0.000 1.216 464 P CA 0.062 63.177 63.100 0.026 0.000 0.776 464 P CB 0.871 32.569 31.700 -0.005 0.000 0.881 465 L N 1.193 122.415 121.223 -0.002 0.000 2.202 465 L HA 0.137 4.476 4.340 -0.001 0.000 0.205 465 L C 1.104 177.978 176.870 0.007 0.000 1.083 465 L CA 0.829 55.690 54.840 0.035 0.000 0.790 465 L CB -0.244 41.834 42.059 0.031 0.000 0.942 465 L HN 0.309 nan 8.230 nan 0.000 0.452 466 L N -1.060 120.148 121.223 -0.024 0.000 2.301 466 L HA 0.335 4.674 4.340 -0.001 0.000 0.264 466 L C -0.540 176.319 176.870 -0.018 0.000 1.016 466 L CA -0.556 54.273 54.840 -0.018 0.000 0.821 466 L CB 1.874 43.916 42.059 -0.028 0.000 1.346 466 L HN -0.010 nan 8.230 nan 0.000 0.429 467 N N -0.422 118.272 118.700 -0.010 0.000 2.498 467 N HA 0.335 5.074 4.740 -0.001 0.000 0.287 467 N C -0.773 174.729 175.510 -0.013 0.000 1.097 467 N CA -0.451 52.594 53.050 -0.009 0.000 0.973 467 N CB 1.425 39.910 38.487 -0.003 0.000 1.153 467 N HN 0.520 nan 8.380 nan 0.000 0.472 468 S N 0.000 115.692 115.700 -0.014 0.000 2.498 468 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 468 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 468 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 468 S HN 0.000 nan 8.310 nan 0.000 0.517