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 2i42_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 0.000 174.530 174.600 -0.117 0.000 1.055 187 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 187 S CB 0.000 63.231 63.200 0.052 0.000 0.593 188 P HA 0.110 nan 4.420 nan 0.000 0.226 188 P C -0.175 176.719 177.300 -0.678 0.000 1.153 188 P CA 0.976 63.757 63.100 -0.531 0.000 0.777 188 P CB -0.071 31.157 31.700 -0.787 0.000 0.794 189 Y N -1.391 118.911 120.300 0.004 0.000 2.720 189 Y HA 0.434 4.984 4.550 -0.000 0.000 0.277 189 Y C 1.560 177.462 175.900 0.004 0.000 1.144 189 Y CA -0.889 57.214 58.100 0.004 0.000 1.221 189 Y CB -0.291 38.171 38.460 0.004 0.000 1.163 189 Y HN -0.176 nan 8.280 nan 0.000 0.537 190 G N 1.845 110.674 108.800 0.048 0.000 2.651 190 G HA2 0.134 4.094 3.960 0.000 0.000 0.260 190 G HA3 0.134 4.094 3.960 0.000 0.000 0.260 190 G C -1.286 173.634 174.900 0.034 0.000 1.216 190 G CA -1.062 44.063 45.100 0.042 0.000 0.913 190 G HN 0.013 nan 8.290 nan 0.000 0.535 191 P HA -0.125 nan 4.420 nan 0.000 0.215 191 P C 1.079 178.388 177.300 0.014 0.000 1.153 191 P CA 1.391 64.504 63.100 0.023 0.000 0.853 191 P CB 0.294 32.005 31.700 0.019 0.000 0.788 192 E N 0.762 120.966 120.200 0.006 0.000 2.049 192 E HA -0.177 4.173 4.350 0.000 0.000 0.198 192 E C 2.387 178.984 176.600 -0.005 0.000 1.007 192 E CA 1.995 58.394 56.400 -0.001 0.000 0.809 192 E CB -1.208 28.488 29.700 -0.007 0.000 0.749 192 E HN 0.242 nan 8.360 nan 0.000 0.450 193 A N 0.874 123.687 122.820 -0.012 0.000 1.898 193 A HA -0.168 4.153 4.320 0.000 0.000 0.216 193 A C 2.055 179.638 177.584 -0.000 0.000 1.181 193 A CA 1.579 53.603 52.037 -0.021 0.000 0.620 193 A CB -0.384 18.583 19.000 -0.055 0.000 0.819 193 A HN 0.087 nan 8.150 nan 0.000 0.442 194 R N -0.363 120.148 120.500 0.018 0.000 2.148 194 R HA 0.016 4.356 4.340 0.000 0.000 0.227 194 R C 2.356 178.668 176.300 0.021 0.000 1.103 194 R CA 0.970 57.088 56.100 0.031 0.000 0.983 194 R CB -0.403 29.923 30.300 0.043 0.000 0.874 194 R HN 0.512 nan 8.270 nan 0.000 0.451 195 A N 1.206 124.035 122.820 0.014 0.000 1.873 195 A HA -0.208 4.112 4.320 0.000 0.000 0.215 195 A C 2.067 179.655 177.584 0.007 0.000 1.186 195 A CA 1.539 53.582 52.037 0.010 0.000 0.616 195 A CB -0.341 18.663 19.000 0.007 0.000 0.823 195 A HN 0.228 nan 8.150 nan 0.000 0.442 196 E N -0.221 119.981 120.200 0.003 0.000 2.077 196 E HA -0.180 4.171 4.350 0.000 0.000 0.193 196 E C 1.773 178.376 176.600 0.005 0.000 0.989 196 E CA 1.282 57.683 56.400 0.001 0.000 0.800 196 E CB -0.424 29.273 29.700 -0.006 0.000 0.746 196 E HN 0.393 nan 8.360 nan 0.000 0.452 197 L N 0.074 121.302 121.223 0.009 0.000 2.042 197 L HA -0.142 4.198 4.340 0.000 0.000 0.210 197 L C 2.256 179.135 176.870 0.016 0.000 1.076 197 L CA 2.059 56.908 54.840 0.015 0.000 0.749 197 L CB -0.961 41.113 42.059 0.025 0.000 0.893 197 L HN 0.075 nan 8.230 nan 0.000 0.432 198 S N -0.873 114.836 115.700 0.016 0.000 2.355 198 S HA -0.157 4.313 4.470 0.000 0.000 0.222 198 S C 2.102 176.709 174.600 0.011 0.000 1.031 198 S CA 1.301 59.510 58.200 0.015 0.000 0.993 198 S CB -0.391 62.818 63.200 0.014 0.000 0.859 198 S HN 0.812 nan 8.310 nan 0.000 0.453 199 S N 1.954 117.660 115.700 0.009 0.000 2.383 199 S HA -0.143 4.327 4.470 0.000 0.000 0.229 199 S C 1.796 176.401 174.600 0.008 0.000 1.030 199 S CA 0.955 59.159 58.200 0.008 0.000 1.002 199 S CB -0.396 62.808 63.200 0.006 0.000 0.829 199 S HN 0.430 nan 8.310 nan 0.000 0.467 200 R N 0.936 121.441 120.500 0.009 0.000 2.061 200 R HA 0.136 4.476 4.340 0.000 0.000 0.230 200 R C 2.523 178.830 176.300 0.013 0.000 1.140 200 R CA 1.722 57.828 56.100 0.010 0.000 0.940 200 R CB -0.738 29.568 30.300 0.009 0.000 0.839 200 R HN 0.405 nan 8.270 nan 0.000 0.429 201 L N 0.094 121.326 121.223 0.014 0.000 2.083 201 L HA -0.155 4.185 4.340 0.000 0.000 0.209 201 L C 2.342 179.221 176.870 0.015 0.000 1.083 201 L CA 1.275 56.125 54.840 0.017 0.000 0.752 201 L CB -0.690 41.380 42.059 0.019 0.000 0.899 201 L HN 0.279 nan 8.230 nan 0.000 0.433 202 T N -1.368 113.194 114.554 0.012 0.000 2.777 202 T HA -0.160 4.190 4.350 0.000 0.000 0.266 202 T C 1.926 176.633 174.700 0.011 0.000 1.040 202 T CA 1.843 63.950 62.100 0.010 0.000 1.141 202 T CB -0.317 68.556 68.868 0.008 0.000 0.868 202 T HN 0.320 nan 8.240 nan 0.000 0.444 203 T N 2.285 116.846 114.554 0.011 0.000 2.759 203 T HA -0.040 4.310 4.350 0.000 0.000 0.269 203 T C 1.836 176.545 174.700 0.016 0.000 1.042 203 T CA 0.769 62.876 62.100 0.012 0.000 1.140 203 T CB -0.399 68.476 68.868 0.010 0.000 0.864 203 T HN 0.102 nan 8.240 nan 0.000 0.455 204 L N 0.913 122.147 121.223 0.017 0.000 2.156 204 L HA 0.146 4.486 4.340 0.000 0.000 0.208 204 L C 2.466 179.353 176.870 0.028 0.000 1.095 204 L CA 1.495 56.348 54.840 0.023 0.000 0.770 204 L CB -0.431 41.642 42.059 0.022 0.000 0.914 204 L HN 0.041 nan 8.230 nan 0.000 0.439 205 R N -0.661 119.853 120.500 0.023 0.000 2.075 205 R HA -0.129 4.211 4.340 0.000 0.000 0.232 205 R C 1.909 178.223 176.300 0.024 0.000 1.126 205 R CA 1.429 57.542 56.100 0.023 0.000 0.963 205 R CB -0.175 30.132 30.300 0.012 0.000 0.858 205 R HN 0.439 nan 8.270 nan 0.000 0.435 206 N N -0.080 118.631 118.700 0.019 0.000 2.149 206 N HA -0.125 4.615 4.740 0.000 0.000 0.188 206 N C 1.556 177.083 175.510 0.028 0.000 1.019 206 N CA 1.779 54.840 53.050 0.018 0.000 0.857 206 N CB -0.589 37.906 38.487 0.013 0.000 0.997 206 N HN 0.197 nan 8.380 nan 0.000 0.426 207 T N 0.891 115.463 114.554 0.031 0.000 2.951 207 T HA 0.130 4.480 4.350 0.000 0.000 0.268 207 T C 1.784 176.519 174.700 0.058 0.000 1.073 207 T CA 0.449 62.571 62.100 0.036 0.000 1.134 207 T CB 0.072 68.956 68.868 0.028 0.000 0.884 207 T HN 0.128 nan 8.240 nan 0.000 0.479 208 L N 0.671 121.939 121.223 0.075 0.000 2.567 208 L HA 0.383 4.723 4.340 0.000 0.000 0.225 208 L C 1.235 178.207 176.870 0.170 0.000 1.119 208 L CA -0.524 54.399 54.840 0.139 0.000 0.871 208 L CB -0.334 41.813 42.059 0.145 0.000 1.036 208 L HN 0.070 nan 8.230 nan 0.000 0.459 209 A N 1.287 124.157 122.820 0.083 0.000 2.567 209 A HA 0.210 4.530 4.320 0.000 0.000 0.240 209 A C -2.115 175.505 177.584 0.059 0.000 1.053 209 A CA -0.725 51.331 52.037 0.033 0.000 0.755 209 A CB -0.674 18.336 19.000 0.017 0.000 0.978 209 A HN -0.003 nan 8.150 nan 0.000 0.507 210 P HA 0.356 nan 4.420 nan 0.000 0.268 210 P C -0.219 177.107 177.300 0.043 0.000 1.205 210 P CA 0.282 63.383 63.100 0.002 0.000 0.771 210 P CB 0.958 32.515 31.700 -0.238 0.000 0.858 211 A N 2.559 125.437 122.820 0.097 0.000 2.282 211 A HA 0.540 4.861 4.320 0.000 0.000 0.319 211 A C 0.039 177.656 177.584 0.054 0.000 1.121 211 A CA -0.378 51.696 52.037 0.062 0.000 0.836 211 A CB 0.064 19.104 19.000 0.066 0.000 1.146 211 A HN 0.471 nan 8.150 nan 0.000 0.494 212 T N 1.641 116.216 114.554 0.033 0.000 2.908 212 T HA 0.117 4.467 4.350 0.000 0.000 0.301 212 T C 0.783 175.505 174.700 0.037 0.000 1.019 212 T CA 1.260 63.376 62.100 0.026 0.000 1.152 212 T CB -0.353 68.525 68.868 0.017 0.000 0.966 212 T HN 0.808 nan 8.240 nan 0.000 0.540 213 N N 1.378 120.101 118.700 0.039 0.000 2.708 213 N HA -0.188 4.552 4.740 0.000 0.000 0.249 213 N C -0.476 175.070 175.510 0.060 0.000 1.097 213 N CA 0.380 53.456 53.050 0.044 0.000 0.710 213 N CB -0.479 38.025 38.487 0.028 0.000 1.032 213 N HN 0.643 nan 8.380 nan 0.000 0.551 214 D N -0.061 120.399 120.400 0.100 0.000 2.472 214 D HA -0.025 4.615 4.640 0.000 0.000 0.248 214 D C -1.041 175.307 176.300 0.081 0.000 1.174 214 D CA -1.213 52.860 54.000 0.123 0.000 0.883 214 D CB 0.886 41.849 40.800 0.271 0.000 1.149 214 D HN 0.235 nan 8.370 nan 0.000 0.488 215 P HA -0.050 nan 4.420 nan 0.000 0.233 215 P C 0.885 178.139 177.300 -0.077 0.000 1.167 215 P CA 0.480 63.572 63.100 -0.013 0.000 0.770 215 P CB 0.347 32.038 31.700 -0.016 0.000 0.837 216 R N -1.653 118.745 120.500 -0.171 0.000 2.276 216 R HA 0.061 4.401 4.340 0.000 0.000 0.203 216 R C 0.145 176.081 176.300 -0.607 0.000 1.017 216 R CA 0.613 56.467 56.100 -0.411 0.000 1.010 216 R CB -0.185 29.756 30.300 -0.598 0.000 0.900 216 R HN 0.282 nan 8.270 nan 0.000 0.469 217 Y N -0.607 119.696 120.300 0.004 0.000 2.499 217 Y HA 0.245 4.796 4.550 0.000 0.000 0.347 217 Y C -0.232 175.668 175.900 0.000 0.000 0.987 217 Y CA -1.764 56.338 58.100 0.003 0.000 1.044 217 Y CB 1.032 39.493 38.460 0.003 0.000 1.245 217 Y HN -0.208 nan 8.280 nan 0.000 0.461 218 L N 3.834 125.163 121.223 0.177 0.000 2.499 218 L HA 0.143 4.483 4.340 0.000 0.000 0.273 218 L C -0.475 176.444 176.870 0.081 0.000 1.195 218 L CA 0.079 54.974 54.840 0.092 0.000 0.882 218 L CB 0.140 42.240 42.059 0.069 0.000 1.133 218 L HN 0.532 nan 8.230 nan 0.000 0.483 219 Q N 4.110 123.941 119.800 0.050 0.000 2.274 219 Q HA 0.588 4.928 4.340 0.000 0.000 0.260 219 Q C -0.296 175.713 176.000 0.014 0.000 0.974 219 Q CA -0.657 55.166 55.803 0.034 0.000 0.876 219 Q CB 1.616 30.372 28.738 0.031 0.000 1.297 219 Q HN 0.814 nan 8.270 nan 0.000 0.446 220 A N 1.321 124.143 122.820 0.003 0.000 2.406 220 A HA 0.460 4.781 4.320 0.000 0.000 0.243 220 A C 0.318 177.899 177.584 -0.005 0.000 1.082 220 A CA -0.228 51.804 52.037 -0.008 0.000 0.786 220 A CB 0.074 19.063 19.000 -0.018 0.000 1.029 220 A HN 0.921 nan 8.150 nan 0.000 0.495 221 C N -1.657 117.638 119.300 -0.008 0.000 2.994 221 C HA 0.862 5.322 4.460 0.000 0.000 0.305 221 C C 1.045 176.030 174.990 -0.008 0.000 1.251 221 C CA -0.017 58.997 59.018 -0.006 0.000 1.478 221 C CB 0.737 28.476 27.740 -0.002 0.000 1.922 221 C HN 2.703 nan 8.230 nan 0.000 0.472 222 G N 0.452 109.248 108.800 -0.006 0.000 2.189 222 G HA2 0.245 4.205 3.960 0.000 0.000 0.267 222 G HA3 0.245 4.205 3.960 0.000 0.000 0.267 222 G C 1.456 176.351 174.900 -0.008 0.000 0.975 222 G CA 1.643 46.739 45.100 -0.006 0.000 0.644 222 G HN 3.159 nan 8.290 nan 0.000 0.537 223 G N -0.773 108.020 108.800 -0.010 0.000 2.424 223 G HA2 -0.187 3.773 3.960 0.000 0.000 0.207 223 G HA3 -0.187 3.773 3.960 0.000 0.000 0.207 223 G C 0.225 175.114 174.900 -0.018 0.000 1.061 223 G CA 0.736 45.829 45.100 -0.013 0.000 0.657 223 G HN 1.124 nan 8.290 nan 0.000 0.508 224 E N 1.565 121.755 120.200 -0.018 0.000 2.481 224 E HA 0.306 4.656 4.350 0.000 0.000 0.263 224 E C 0.505 177.087 176.600 -0.031 0.000 0.992 224 E CA 0.475 56.860 56.400 -0.024 0.000 0.938 224 E CB 0.493 30.180 29.700 -0.022 0.000 0.933 224 E HN 0.432 nan 8.360 nan 0.000 0.453 225 K N 2.901 123.276 120.400 -0.041 0.000 2.249 225 K HA 0.087 4.407 4.320 0.000 0.000 0.280 225 K C 0.259 176.825 176.600 -0.058 0.000 1.033 225 K CA -0.286 55.970 56.287 -0.052 0.000 0.946 225 K CB 0.668 33.129 32.500 -0.065 0.000 1.005 225 K HN 0.401 nan 8.250 nan 0.000 0.469 226 L N 3.792 124.981 121.223 -0.056 0.000 2.347 226 L HA 0.240 4.580 4.340 0.000 0.000 0.196 226 L C -0.211 176.615 176.870 -0.073 0.000 1.072 226 L CA 0.666 55.473 54.840 -0.056 0.000 0.817 226 L CB 0.027 42.064 42.059 -0.036 0.000 1.029 226 L HN 0.577 nan 8.230 nan 0.000 0.478 227 N N 0.483 119.138 118.700 -0.074 0.000 2.518 227 N HA 0.139 4.879 4.740 0.000 0.000 0.283 227 N C 0.473 175.890 175.510 -0.154 0.000 1.119 227 N CA -0.046 52.952 53.050 -0.088 0.000 0.983 227 N CB 1.505 39.955 38.487 -0.062 0.000 1.139 227 N HN 0.182 nan 8.380 nan 0.000 0.465 228 R N 1.136 121.507 120.500 -0.215 0.000 2.075 228 R HA 0.117 4.457 4.340 0.000 0.000 0.226 228 R C -0.274 175.578 176.300 -0.746 0.000 1.114 228 R CA 1.043 56.874 56.100 -0.448 0.000 0.972 228 R CB 0.202 30.239 30.300 -0.439 0.000 0.869 228 R HN 0.432 nan 8.270 nan 0.000 0.437 229 F N 0.385 120.291 119.950 -0.073 0.000 2.427 229 F HA 0.415 4.942 4.527 0.001 0.000 0.348 229 F C 0.961 176.716 175.800 -0.076 0.000 1.125 229 F CA -0.930 57.025 58.000 -0.075 0.000 0.989 229 F CB 1.691 40.640 39.000 -0.085 0.000 1.165 229 F HN -0.179 nan 8.300 nan 0.000 0.442 230 R N 1.201 121.714 120.500 0.022 0.000 2.200 230 R HA -0.151 4.190 4.340 0.000 0.000 0.234 230 R C 1.024 177.317 176.300 -0.011 0.000 1.127 230 R CA 1.668 57.762 56.100 -0.009 0.000 0.989 230 R CB -0.206 30.085 30.300 -0.015 0.000 0.869 230 R HN 0.715 nan 8.270 nan 0.000 0.459 231 D N -0.274 120.139 120.400 0.021 0.000 2.369 231 D HA -0.013 4.627 4.640 0.000 0.000 0.211 231 D C 0.230 176.488 176.300 -0.069 0.000 1.077 231 D CA 0.076 54.057 54.000 -0.033 0.000 0.842 231 D CB 0.407 41.194 40.800 -0.022 0.000 0.947 231 D HN 0.015 nan 8.370 nan 0.000 0.509 232 I N 2.764 123.323 120.570 -0.018 0.000 2.377 232 I HA 0.204 4.374 4.170 0.000 0.000 0.282 232 I C 0.374 176.445 176.117 -0.076 0.000 1.091 232 I CA -0.365 60.913 61.300 -0.036 0.000 1.207 232 I CB 0.594 38.637 38.000 0.071 0.000 1.429 232 I HN -0.061 nan 8.210 nan 0.000 0.491 233 Q N 2.979 122.647 119.800 -0.219 0.000 2.207 233 Q HA 0.478 4.818 4.340 0.000 0.000 0.237 233 Q C -0.388 175.567 176.000 -0.075 0.000 0.998 233 Q CA -0.653 55.016 55.803 -0.223 0.000 0.951 233 Q CB 2.496 30.987 28.738 -0.412 0.000 1.213 233 Q HN 0.573 nan 8.270 nan 0.000 0.499 234 C N 1.290 120.640 119.300 0.083 0.000 2.291 234 C HA 0.406 4.867 4.460 0.000 0.000 0.322 234 C C 0.008 175.190 174.990 0.320 0.000 1.205 234 C CA -0.540 58.580 59.018 0.169 0.000 1.495 234 C CB -0.385 27.398 27.740 0.071 0.000 2.127 234 C HN 0.785 nan 8.230 nan 0.000 0.452 235 R N 4.216 124.918 120.500 0.337 0.000 2.614 235 R HA -0.032 4.308 4.340 0.000 0.000 0.335 235 R C 1.794 178.115 176.300 0.035 0.000 0.859 235 R CA 0.648 56.810 56.100 0.103 0.000 1.123 235 R CB 0.005 30.332 30.300 0.045 0.000 0.887 235 R HN 0.881 nan 8.270 nan 0.000 0.407 236 R N 3.110 123.598 120.500 -0.020 0.000 2.103 236 R HA -0.254 4.086 4.340 0.000 0.000 0.242 236 R C 1.190 177.492 176.300 0.004 0.000 1.142 236 R CA 2.450 58.550 56.100 0.000 0.000 0.960 236 R CB 0.072 30.361 30.300 -0.020 0.000 0.858 236 R HN 0.780 nan 8.270 nan 0.000 0.439 237 Q N -0.864 118.925 119.800 -0.017 0.000 2.096 237 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 237 Q C 1.465 177.491 176.000 0.043 0.000 0.982 237 Q CA 2.067 57.871 55.803 0.001 0.000 0.850 237 Q CB -0.091 28.635 28.738 -0.020 0.000 0.901 237 Q HN 0.407 nan 8.270 nan 0.000 0.422 238 T N -2.124 112.466 114.554 0.061 0.000 3.244 238 T HA 0.568 4.918 4.350 0.000 0.000 0.254 238 T C 0.269 175.059 174.700 0.151 0.000 1.024 238 T CA -0.164 62.014 62.100 0.131 0.000 0.920 238 T CB 0.298 69.236 68.868 0.116 0.000 1.042 238 T HN 0.225 nan 8.240 nan 0.000 0.572 239 A N 0.875 123.750 122.820 0.092 0.000 2.440 239 A HA 0.568 4.888 4.320 0.000 0.000 0.251 239 A C 1.420 179.003 177.584 -0.002 0.000 1.089 239 A CA -0.551 51.501 52.037 0.026 0.000 0.779 239 A CB 0.376 19.388 19.000 0.021 0.000 1.022 239 A HN 0.230 nan 8.150 nan 0.000 0.492 240 V N 3.121 122.909 119.914 -0.209 0.000 2.283 240 V HA -0.038 4.082 4.120 0.000 0.000 0.243 240 V C 1.277 177.301 176.094 -0.117 0.000 1.039 240 V CA 1.634 63.716 62.300 -0.363 0.000 1.016 240 V CB -0.630 30.861 31.823 -0.554 0.000 0.650 240 V HN 0.848 nan 8.190 nan 0.000 0.449 241 R N -1.808 118.632 120.500 -0.100 0.000 2.795 241 R HA 0.637 4.977 4.340 0.000 0.000 0.275 241 R C 0.777 177.057 176.300 -0.033 0.000 0.981 241 R CA 0.066 56.135 56.100 -0.052 0.000 0.917 241 R CB 1.636 31.897 30.300 -0.065 0.000 1.202 241 R HN 0.153 nan 8.270 nan 0.000 0.469 242 A N 0.956 123.766 122.820 -0.017 0.000 2.015 242 A HA -0.143 4.177 4.320 0.000 0.000 0.219 242 A C 0.862 178.437 177.584 -0.016 0.000 1.163 242 A CA 1.706 53.738 52.037 -0.009 0.000 0.646 242 A CB -0.227 18.771 19.000 -0.003 0.000 0.806 242 A HN 0.790 nan 8.150 nan 0.000 0.448 243 D N -1.226 119.159 120.400 -0.025 0.000 2.501 243 D HA 0.338 4.978 4.640 0.000 0.000 0.226 243 D C -0.030 176.243 176.300 -0.046 0.000 1.198 243 D CA -0.080 53.902 54.000 -0.030 0.000 0.830 243 D CB -0.264 40.520 40.800 -0.026 0.000 1.014 243 D HN 0.353 nan 8.370 nan 0.000 0.496 244 L N -0.222 120.971 121.223 -0.051 0.000 2.350 244 L HA 0.397 4.737 4.340 0.000 0.000 0.260 244 L C -0.436 176.400 176.870 -0.056 0.000 1.015 244 L CA -1.093 53.708 54.840 -0.065 0.000 0.821 244 L CB 2.304 44.317 42.059 -0.077 0.000 1.370 244 L HN -0.101 nan 8.230 nan 0.000 0.416 245 N N 1.779 120.443 118.700 -0.060 0.000 2.501 245 N HA 0.722 5.463 4.740 0.000 0.000 0.245 245 N C -1.499 173.981 175.510 -0.050 0.000 0.974 245 N CA -0.041 52.984 53.050 -0.041 0.000 0.941 245 N CB 1.659 40.121 38.487 -0.041 0.000 1.122 245 N HN 0.768 nan 8.380 nan 0.000 0.507 246 A N 3.186 125.976 122.820 -0.051 0.000 2.580 246 A HA 0.458 4.778 4.320 0.000 0.000 0.301 246 A C -1.621 175.906 177.584 -0.095 0.000 1.054 246 A CA -0.886 51.105 52.037 -0.077 0.000 0.751 246 A CB 0.554 19.483 19.000 -0.118 0.000 1.275 246 A HN 0.703 nan 8.150 nan 0.000 0.403 247 N N -0.052 118.600 118.700 -0.080 0.000 2.229 247 N HA 0.578 5.318 4.740 0.000 0.000 0.298 247 N C -1.499 173.981 175.510 -0.050 0.000 1.114 247 N CA -0.491 52.526 53.050 -0.055 0.000 0.776 247 N CB 1.505 40.009 38.487 0.028 0.000 1.501 247 N HN 0.611 nan 8.380 nan 0.000 0.474 248 Y N 1.222 121.526 120.300 0.006 0.000 2.393 248 Y HA 0.356 4.906 4.550 0.000 0.000 0.338 248 Y C 0.074 175.979 175.900 0.008 0.000 1.029 248 Y CA -0.182 57.920 58.100 0.003 0.000 1.239 248 Y CB 0.447 38.905 38.460 -0.003 0.000 1.170 248 Y HN 0.206 nan 8.280 nan 0.000 0.515 249 I N 3.582 124.256 120.570 0.173 0.000 2.569 249 I HA 0.334 4.504 4.170 0.000 0.000 0.296 249 I C -0.784 175.383 176.117 0.084 0.000 1.028 249 I CA -0.839 60.524 61.300 0.105 0.000 1.082 249 I CB 2.213 40.258 38.000 0.075 0.000 1.264 249 I HN 0.505 nan 8.210 nan 0.000 0.429 250 Q N 5.337 125.171 119.800 0.057 0.000 2.263 250 Q HA 0.563 4.903 4.340 0.000 0.000 0.266 250 Q C -2.176 173.843 176.000 0.031 0.000 1.002 250 Q CA -0.538 55.288 55.803 0.037 0.000 0.790 250 Q CB 2.362 31.112 28.738 0.019 0.000 1.272 250 Q HN 0.495 nan 8.270 nan 0.000 0.435 251 V N 4.366 124.299 119.914 0.030 0.000 2.407 251 V HA 0.705 4.825 4.120 0.000 0.000 0.291 251 V C 0.913 177.021 176.094 0.023 0.000 1.018 251 V CA 0.348 62.664 62.300 0.027 0.000 0.842 251 V CB 0.628 32.470 31.823 0.032 0.000 0.996 251 V HN 1.106 nan 8.190 nan 0.000 0.426 252 G N 5.143 113.954 108.800 0.018 0.000 2.602 252 G HA2 -0.312 3.648 3.960 0.000 0.000 0.310 252 G HA3 -0.312 3.648 3.960 0.000 0.000 0.310 252 G C 0.641 175.548 174.900 0.013 0.000 1.183 252 G CA 0.778 45.887 45.100 0.015 0.000 0.979 252 G HN 0.630 nan 8.290 nan 0.000 0.545 253 N N 1.203 119.911 118.700 0.013 0.000 2.205 253 N HA 0.128 4.868 4.740 0.000 0.000 0.201 253 N C 0.090 175.609 175.510 0.015 0.000 1.128 253 N CA 0.742 53.799 53.050 0.011 0.000 0.867 253 N CB 0.637 39.130 38.487 0.010 0.000 0.996 253 N HN 0.492 nan 8.380 nan 0.000 0.503 254 T N 2.123 116.689 114.554 0.021 0.000 2.729 254 T HA 0.291 4.641 4.350 0.000 0.000 0.296 254 T C 0.439 175.158 174.700 0.032 0.000 0.928 254 T CA -0.212 61.904 62.100 0.027 0.000 1.045 254 T CB 0.886 69.772 68.868 0.030 0.000 0.902 254 T HN -0.019 nan 8.240 nan 0.000 0.500 255 R N 2.587 123.107 120.500 0.034 0.000 2.294 255 R HA 0.651 4.991 4.340 0.000 0.000 0.319 255 R C 0.426 176.763 176.300 0.062 0.000 0.984 255 R CA -0.682 55.446 56.100 0.047 0.000 0.861 255 R CB 1.228 31.548 30.300 0.033 0.000 1.104 255 R HN 0.787 nan 8.270 nan 0.000 0.451 256 T N -1.047 113.555 114.554 0.081 0.000 2.754 256 T HA 0.588 4.938 4.350 0.000 0.000 0.296 256 T C -0.430 174.326 174.700 0.095 0.000 1.205 256 T CA -0.812 61.334 62.100 0.075 0.000 1.009 256 T CB 1.244 70.147 68.868 0.057 0.000 1.368 256 T HN 0.353 nan 8.240 nan 0.000 0.509 257 I N 1.002 121.604 120.570 0.053 0.000 2.468 257 I HA 0.587 4.757 4.170 0.000 0.000 0.284 257 I C -0.180 175.940 176.117 0.004 0.000 1.038 257 I CA -1.080 60.221 61.300 0.002 0.000 1.083 257 I CB 1.555 39.514 38.000 -0.067 0.000 1.223 257 I HN 1.007 nan 8.210 nan 0.000 0.443 258 A N 5.963 128.789 122.820 0.010 0.000 2.305 258 A HA 0.816 5.136 4.320 0.000 0.000 0.322 258 A C -0.259 177.332 177.584 0.011 0.000 1.187 258 A CA -0.385 51.668 52.037 0.027 0.000 0.825 258 A CB 0.920 19.939 19.000 0.032 0.000 1.164 258 A HN 0.931 nan 8.150 nan 0.000 0.498 259 C N 1.208 120.530 119.300 0.038 0.000 3.340 259 C HA 0.850 5.310 4.460 0.000 0.000 0.333 259 C C -0.543 174.448 174.990 0.000 0.000 1.464 259 C CA -0.745 58.272 59.018 -0.001 0.000 1.337 259 C CB 0.922 28.646 27.740 -0.026 0.000 1.740 259 C HN 1.113 nan 8.230 nan 0.000 0.450 260 Q N 0.422 120.183 119.800 -0.066 0.000 2.212 260 Q HA 0.421 4.761 4.340 0.000 0.000 0.238 260 Q C -1.036 174.818 176.000 -0.242 0.000 0.955 260 Q CA -0.445 55.328 55.803 -0.051 0.000 0.906 260 Q CB 0.975 29.697 28.738 -0.026 0.000 1.215 260 Q HN 0.803 nan 8.270 nan 0.000 0.478 261 Y N 3.239 123.390 120.300 -0.248 0.000 2.677 261 Y HA 0.076 4.626 4.550 0.000 0.000 0.335 261 Y C -1.878 173.769 175.900 -0.422 0.000 1.162 261 Y CA -1.431 56.424 58.100 -0.408 0.000 1.483 261 Y CB 0.646 39.077 38.460 -0.049 0.000 1.209 261 Y HN 0.550 nan 8.280 nan 0.000 0.528 262 P HA -0.062 nan 4.420 nan 0.000 0.268 262 P C -0.698 176.483 177.300 -0.198 0.000 1.208 262 P CA 0.342 63.149 63.100 -0.488 0.000 0.777 262 P CB 1.122 32.197 31.700 -1.041 0.000 0.875 263 L N 1.837 122.950 121.223 -0.183 0.000 2.439 263 L HA 0.196 4.536 4.340 0.000 0.000 0.259 263 L C 2.338 179.138 176.870 -0.116 0.000 1.129 263 L CA -0.605 54.166 54.840 -0.115 0.000 0.803 263 L CB 0.027 42.019 42.059 -0.113 0.000 1.161 263 L HN 0.393 nan 8.230 nan 0.000 0.462 264 Q N 0.480 120.243 119.800 -0.061 0.000 2.135 264 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 264 Q C 2.082 178.065 176.000 -0.028 0.000 0.981 264 Q CA 2.144 57.930 55.803 -0.028 0.000 0.856 264 Q CB 0.042 28.784 28.738 0.007 0.000 0.902 264 Q HN 0.908 nan 8.270 nan 0.000 0.425 265 S N 0.029 115.705 115.700 -0.040 0.000 2.406 265 S HA -0.121 4.349 4.470 0.000 0.000 0.228 265 S C 1.601 176.171 174.600 -0.050 0.000 1.020 265 S CA 0.671 58.853 58.200 -0.029 0.000 0.965 265 S CB -0.200 62.980 63.200 -0.032 0.000 0.798 265 S HN 0.387 nan 8.310 nan 0.000 0.488 266 Q N 0.717 120.457 119.800 -0.100 0.000 2.444 266 Q HA 0.282 4.622 4.340 0.000 0.000 0.206 266 Q C 1.772 177.670 176.000 -0.170 0.000 0.948 266 Q CA 0.130 55.859 55.803 -0.124 0.000 0.946 266 Q CB -0.451 28.194 28.738 -0.155 0.000 1.027 266 Q HN 0.514 nan 8.270 nan 0.000 0.513 267 L N 0.855 121.952 121.223 -0.210 0.000 2.079 267 L HA -0.238 4.102 4.340 0.000 0.000 0.210 267 L C 2.489 179.254 176.870 -0.176 0.000 1.081 267 L CA 1.420 56.053 54.840 -0.345 0.000 0.752 267 L CB -0.303 41.527 42.059 -0.382 0.000 0.896 267 L HN 0.346 nan 8.230 nan 0.000 0.433 268 E N -0.387 119.826 120.200 0.021 0.000 2.106 268 E HA -0.177 4.173 4.350 0.000 0.000 0.192 268 E C 2.178 178.828 176.600 0.084 0.000 0.984 268 E CA 1.360 57.842 56.400 0.137 0.000 0.806 268 E CB 0.177 29.965 29.700 0.146 0.000 0.750 268 E HN 0.395 nan 8.360 nan 0.000 0.458 269 S N -0.526 115.182 115.700 0.013 0.000 2.387 269 S HA -0.140 4.330 4.470 0.000 0.000 0.226 269 S C 1.631 176.201 174.600 -0.050 0.000 1.026 269 S CA 1.099 59.293 58.200 -0.010 0.000 0.972 269 S CB -0.369 62.813 63.200 -0.030 0.000 0.814 269 S HN 0.436 nan 8.310 nan 0.000 0.477 270 H N 0.846 119.782 119.070 -0.223 0.000 2.319 270 H HA -0.025 4.532 4.556 0.000 0.000 0.299 270 H C 1.663 176.836 175.328 -0.259 0.000 1.092 270 H CA 1.834 57.674 56.048 -0.347 0.000 1.302 270 H CB -0.412 28.973 29.762 -0.627 0.000 1.373 270 H HN 0.428 nan 8.280 nan 0.000 0.497 271 F N 0.101 119.980 119.950 -0.119 0.000 2.216 271 F HA -0.149 4.379 4.527 0.000 0.000 0.300 271 F C 2.662 178.414 175.800 -0.081 0.000 1.085 271 F CA 0.629 58.573 58.000 -0.093 0.000 1.326 271 F CB -0.004 38.972 39.000 -0.040 0.000 1.027 271 F HN 0.115 nan 8.300 nan 0.000 0.497 272 R N 0.025 120.589 120.500 0.107 0.000 2.075 272 R HA -0.195 4.145 4.340 0.000 0.000 0.232 272 R C 2.255 178.549 176.300 -0.010 0.000 1.126 272 R CA 1.521 57.650 56.100 0.047 0.000 0.963 272 R CB -0.735 29.582 30.300 0.029 0.000 0.858 272 R HN 0.377 nan 8.270 nan 0.000 0.435 273 M N 0.855 120.405 119.600 -0.082 0.000 2.213 273 M HA -0.153 4.327 4.480 0.000 0.000 0.263 273 M C 1.848 178.079 176.300 -0.115 0.000 1.062 273 M CA 1.526 56.748 55.300 -0.129 0.000 1.105 273 M CB -0.000 32.461 32.600 -0.231 0.000 1.385 273 M HN 0.102 nan 8.290 nan 0.000 0.417 274 L N 0.119 121.277 121.223 -0.109 0.000 2.005 274 L HA -0.133 4.207 4.340 0.000 0.000 0.207 274 L C 2.828 179.715 176.870 0.029 0.000 1.072 274 L CA 1.341 56.160 54.840 -0.035 0.000 0.744 274 L CB -0.983 41.115 42.059 0.065 0.000 0.895 274 L HN 0.409 nan 8.230 nan 0.000 0.433 275 A N 0.655 123.506 122.820 0.052 0.000 1.873 275 A HA -0.198 4.122 4.320 0.000 0.000 0.215 275 A C 2.116 179.714 177.584 0.024 0.000 1.186 275 A CA 1.566 53.636 52.037 0.055 0.000 0.616 275 A CB -0.528 18.508 19.000 0.060 0.000 0.823 275 A HN 0.613 nan 8.150 nan 0.000 0.442 276 E N -0.297 119.907 120.200 0.008 0.000 2.347 276 E HA -0.161 4.189 4.350 0.000 0.000 0.196 276 E C 1.389 177.979 176.600 -0.018 0.000 1.008 276 E CA 1.157 57.554 56.400 -0.006 0.000 0.852 276 E CB -0.432 29.267 29.700 -0.000 0.000 0.783 276 E HN 0.595 nan 8.360 nan 0.000 0.505 277 N N 1.229 119.922 118.700 -0.012 0.000 2.463 277 N HA -0.084 4.656 4.740 0.000 0.000 0.181 277 N C -0.290 175.199 175.510 -0.035 0.000 1.078 277 N CA 0.134 53.180 53.050 -0.007 0.000 0.902 277 N CB -0.012 38.476 38.487 0.001 0.000 0.970 277 N HN -0.065 nan 8.380 nan 0.000 0.451 278 R N -0.155 120.324 120.500 -0.036 0.000 3.264 278 R HA -0.129 4.211 4.340 0.000 0.000 0.251 278 R C -0.963 175.385 176.300 0.079 0.000 0.971 278 R CA 0.880 56.953 56.100 -0.045 0.000 0.658 278 R CB -2.993 27.061 30.300 -0.410 0.000 1.095 278 R HN 0.168 nan 8.270 nan 0.000 0.443 279 T N 1.491 116.099 114.554 0.091 0.000 2.704 279 T HA 0.018 4.368 4.350 0.000 0.000 0.271 279 T C -0.993 173.793 174.700 0.142 0.000 1.000 279 T CA -0.515 61.642 62.100 0.095 0.000 1.216 279 T CB 0.624 69.529 68.868 0.063 0.000 0.961 279 T HN 0.180 nan 8.240 nan 0.000 0.515 280 P HA 0.080 nan 4.420 nan 0.000 0.219 280 P C 0.293 177.643 177.300 0.084 0.000 1.150 280 P CA 0.588 63.769 63.100 0.135 0.000 0.814 280 P CB 0.403 32.174 31.700 0.118 0.000 0.787 281 V N -0.487 119.466 119.914 0.065 0.000 2.851 281 V HA 0.359 4.479 4.120 0.000 0.000 0.290 281 V C -2.061 174.048 176.094 0.024 0.000 1.330 281 V CA -1.109 61.217 62.300 0.043 0.000 0.944 281 V CB 1.887 33.731 31.823 0.035 0.000 1.090 281 V HN -0.198 nan 8.190 nan 0.000 0.436 282 L N 7.315 128.541 121.223 0.005 0.000 2.264 282 L HA 0.912 5.253 4.340 0.000 0.000 0.287 282 L C 0.296 177.104 176.870 -0.103 0.000 1.039 282 L CA 0.174 54.990 54.840 -0.039 0.000 0.829 282 L CB 0.886 42.919 42.059 -0.044 0.000 1.211 282 L HN 0.925 nan 8.230 nan 0.000 0.427 283 A N 5.590 128.350 122.820 -0.100 0.000 2.253 283 A HA 0.660 4.980 4.320 0.000 0.000 0.316 283 A C -0.761 176.676 177.584 -0.244 0.000 1.327 283 A CA -0.506 51.464 52.037 -0.111 0.000 0.917 283 A CB 0.611 19.598 19.000 -0.023 0.000 1.162 283 A HN 0.487 nan 8.150 nan 0.000 0.535 284 V N 4.858 124.569 119.914 -0.338 0.000 2.350 284 V HA 0.191 4.311 4.120 0.000 0.000 0.276 284 V C 0.607 176.654 176.094 -0.078 0.000 1.028 284 V CA -0.021 61.983 62.300 -0.493 0.000 0.860 284 V CB 1.067 32.375 31.823 -0.859 0.000 0.990 284 V HN 0.862 nan 8.190 nan 0.000 0.453 285 L N 4.058 125.246 121.223 -0.059 0.000 2.700 285 L HA 0.463 4.803 4.340 0.000 0.000 0.234 285 L C 1.122 178.042 176.870 0.082 0.000 1.156 285 L CA 0.042 54.920 54.840 0.064 0.000 0.946 285 L CB 0.151 42.163 42.059 -0.078 0.000 1.216 285 L HN 0.656 nan 8.230 nan 0.000 0.493 286 A N 0.790 123.716 122.820 0.178 0.000 2.320 286 A HA 0.475 4.795 4.320 0.000 0.000 0.287 286 A C 0.795 178.601 177.584 0.370 0.000 1.181 286 A CA -0.343 51.833 52.037 0.232 0.000 0.831 286 A CB 0.333 19.541 19.000 0.347 0.000 1.102 286 A HN 0.342 nan 8.150 nan 0.000 0.513 287 S N 2.558 118.421 115.700 0.271 0.000 2.569 287 S HA 0.074 4.545 4.470 0.000 0.000 0.274 287 S C 1.105 175.889 174.600 0.307 0.000 1.353 287 S CA 0.129 58.497 58.200 0.281 0.000 1.023 287 S CB 0.534 63.845 63.200 0.186 0.000 0.876 287 S HN 0.856 nan 8.310 nan 0.000 0.540 288 S N 1.608 117.474 115.700 0.277 0.000 2.423 288 S HA -0.101 4.369 4.470 0.000 0.000 0.231 288 S C 2.068 176.750 174.600 0.137 0.000 1.014 288 S CA 0.839 59.180 58.200 0.234 0.000 0.965 288 S CB -0.745 62.571 63.200 0.193 0.000 0.785 288 S HN 0.965 nan 8.310 nan 0.000 0.495 289 S N 2.009 117.784 115.700 0.126 0.000 2.436 289 S HA 0.013 4.483 4.470 0.000 0.000 0.228 289 S C 1.567 176.234 174.600 0.112 0.000 1.014 289 S CA 0.442 58.696 58.200 0.090 0.000 0.950 289 S CB -0.322 62.926 63.200 0.080 0.000 0.784 289 S HN 0.566 nan 8.310 nan 0.000 0.504 290 E N 1.225 121.535 120.200 0.183 0.000 2.107 290 E HA 0.069 4.419 4.350 0.000 0.000 0.191 290 E C 1.870 178.596 176.600 0.211 0.000 0.982 290 E CA 1.035 57.626 56.400 0.318 0.000 0.809 290 E CB -0.317 29.530 29.700 0.246 0.000 0.756 290 E HN 0.545 nan 8.360 nan 0.000 0.459 291 I N 1.199 121.823 120.570 0.089 0.000 2.315 291 I HA -0.211 3.960 4.170 0.000 0.000 0.248 291 I C 2.469 178.573 176.117 -0.022 0.000 1.117 291 I CA 0.790 62.082 61.300 -0.015 0.000 1.404 291 I CB -0.167 37.839 38.000 0.009 0.000 1.071 291 I HN 0.066 nan 8.210 nan 0.000 0.419 292 A N 0.242 123.061 122.820 -0.002 0.000 1.968 292 A HA -0.137 4.183 4.320 0.000 0.000 0.217 292 A C 1.425 178.962 177.584 -0.079 0.000 1.169 292 A CA 0.824 52.844 52.037 -0.029 0.000 0.638 292 A CB -0.529 18.465 19.000 -0.009 0.000 0.812 292 A HN 0.398 nan 8.150 nan 0.000 0.446 293 N N 0.954 119.575 118.700 -0.131 0.000 2.400 293 N HA 0.035 4.776 4.740 0.000 0.000 0.278 293 N C 0.453 175.803 175.510 -0.266 0.000 1.247 293 N CA 0.020 52.889 53.050 -0.302 0.000 0.970 293 N CB 0.591 38.660 38.487 -0.696 0.000 1.312 293 N HN 0.181 nan 8.380 nan 0.000 0.488 294 Q N 2.446 122.143 119.800 -0.172 0.000 2.389 294 Q HA -0.121 4.219 4.340 0.000 0.000 0.213 294 Q C 1.354 177.288 176.000 -0.110 0.000 0.989 294 Q CA 1.246 56.982 55.803 -0.112 0.000 0.891 294 Q CB -0.021 28.668 28.738 -0.081 0.000 0.923 294 Q HN 0.572 nan 8.270 nan 0.000 0.455 295 R N -1.252 119.132 120.500 -0.194 0.000 2.093 295 R HA 0.039 4.379 4.340 0.000 0.000 0.224 295 R C 1.835 178.171 176.300 0.060 0.000 1.101 295 R CA 0.783 56.819 56.100 -0.108 0.000 0.979 295 R CB -0.176 30.026 30.300 -0.164 0.000 0.877 295 R HN 0.326 nan 8.270 nan 0.000 0.441 296 F N 0.697 120.612 119.950 -0.058 0.000 2.494 296 F HA -0.007 4.520 4.527 0.000 0.000 0.298 296 F C 1.485 177.211 175.800 -0.124 0.000 1.106 296 F CA 0.153 58.106 58.000 -0.078 0.000 1.452 296 F CB -0.119 38.834 39.000 -0.079 0.000 1.085 296 F HN 0.258 nan 8.300 nan 0.000 0.569 297 G N 1.812 110.647 108.800 0.059 0.000 2.356 297 G HA2 -0.342 3.618 3.960 0.000 0.000 0.296 297 G HA3 -0.342 3.618 3.960 0.000 0.000 0.296 297 G C -0.054 174.805 174.900 -0.068 0.000 1.022 297 G CA -0.055 45.035 45.100 -0.017 0.000 0.961 297 G HN 0.359 nan 8.290 nan 0.000 0.510 298 M N 0.873 120.399 119.600 -0.124 0.000 2.103 298 M HA 0.289 4.769 4.480 0.000 0.000 0.350 298 M C -2.202 174.021 176.300 -0.128 0.000 1.100 298 M CA -1.801 53.282 55.300 -0.362 0.000 1.042 298 M CB 1.442 33.594 32.600 -0.745 0.000 1.368 298 M HN -0.073 nan 8.290 nan 0.000 0.404 299 P HA 0.023 nan 4.420 nan 0.000 0.269 299 P C -0.694 176.747 177.300 0.235 0.000 1.209 299 P CA -0.200 62.995 63.100 0.158 0.000 0.776 299 P CB 0.545 32.347 31.700 0.171 0.000 0.876 300 D N 1.398 121.841 120.400 0.071 0.000 2.558 300 D HA 0.033 4.673 4.640 0.000 0.000 0.221 300 D C 0.670 176.920 176.300 -0.084 0.000 1.143 300 D CA -0.191 53.726 54.000 -0.138 0.000 1.010 300 D CB -0.605 40.096 40.800 -0.167 0.000 1.068 300 D HN 0.365 nan 8.370 nan 0.000 0.511 301 Y N 1.064 121.329 120.300 -0.059 0.000 2.519 301 Y HA 0.040 4.590 4.550 0.000 0.000 0.287 301 Y C 1.038 177.082 175.900 0.241 0.000 1.128 301 Y CA 0.251 58.400 58.100 0.082 0.000 1.282 301 Y CB -0.624 37.769 38.460 -0.112 0.000 1.027 301 Y HN 0.170 nan 8.280 nan 0.000 0.551 302 F N -0.784 118.933 119.950 -0.389 0.000 2.706 302 F HA 0.513 5.040 4.527 0.000 0.000 0.308 302 F C 1.200 176.781 175.800 -0.366 0.000 1.095 302 F CA -0.785 56.999 58.000 -0.361 0.000 1.244 302 F CB -0.037 38.550 39.000 -0.687 0.000 1.063 302 F HN -0.233 nan 8.300 nan 0.000 0.582 303 R N 0.572 120.743 120.500 -0.548 0.000 2.437 303 R HA 0.266 4.607 4.340 0.000 0.000 0.257 303 R C -0.139 176.122 176.300 -0.065 0.000 0.927 303 R CA -0.046 55.842 56.100 -0.354 0.000 1.078 303 R CB 0.483 30.535 30.300 -0.414 0.000 1.161 303 R HN 0.484 nan 8.270 nan 0.000 0.529 304 Q N -0.157 119.627 119.800 -0.026 0.000 2.379 304 Q HA 0.406 4.746 4.340 0.000 0.000 0.278 304 Q C -1.103 174.961 176.000 0.106 0.000 1.068 304 Q CA -0.631 55.199 55.803 0.046 0.000 0.816 304 Q CB 2.046 30.797 28.738 0.022 0.000 1.387 304 Q HN -0.053 nan 8.270 nan 0.000 0.413 305 S N 0.395 116.149 115.700 0.090 0.000 2.608 305 S HA 0.819 5.289 4.470 0.000 0.000 0.261 305 S C -0.058 174.591 174.600 0.082 0.000 1.314 305 S CA 0.339 58.591 58.200 0.087 0.000 0.992 305 S CB 1.075 64.302 63.200 0.045 0.000 0.935 305 S HN 0.806 nan 8.310 nan 0.000 0.564 306 G N -0.295 108.523 108.800 0.030 0.000 2.495 306 G HA2 0.536 4.496 3.960 0.000 0.000 0.294 306 G HA3 0.536 4.496 3.960 0.000 0.000 0.294 306 G C -1.741 172.929 174.900 -0.382 0.000 1.397 306 G CA -0.593 44.395 45.100 -0.187 0.000 0.790 306 G HN 0.615 nan 8.290 nan 0.000 0.486 307 T N 0.411 114.535 114.554 -0.717 0.000 2.928 307 T HA 0.547 4.897 4.350 0.000 0.000 0.296 307 T C -1.725 172.533 174.700 -0.737 0.000 1.000 307 T CA -0.147 61.662 62.100 -0.485 0.000 0.989 307 T CB 1.089 69.817 68.868 -0.233 0.000 1.005 307 T HN 0.405 nan 8.240 nan 0.000 0.442 308 Y N 2.090 122.432 120.300 0.071 0.000 2.749 308 Y HA 0.534 5.084 4.550 0.000 0.000 0.343 308 Y C 1.140 177.084 175.900 0.075 0.000 1.015 308 Y CA -0.308 57.854 58.100 0.104 0.000 1.270 308 Y CB 1.029 39.615 38.460 0.210 0.000 1.097 308 Y HN 1.074 nan 8.280 nan 0.000 0.571 309 G N 1.396 110.264 108.800 0.114 0.000 2.536 309 G HA2 -0.395 3.565 3.960 0.000 0.000 0.280 309 G HA3 -0.395 3.565 3.960 0.000 0.000 0.280 309 G C 1.358 176.294 174.900 0.060 0.000 1.152 309 G CA 0.603 45.754 45.100 0.085 0.000 0.970 309 G HN 0.842 nan 8.290 nan 0.000 0.549 310 S N 0.122 115.862 115.700 0.067 0.000 2.436 310 S HA 0.327 4.797 4.470 0.000 0.000 0.228 310 S C 1.488 176.116 174.600 0.047 0.000 1.014 310 S CA 1.007 59.234 58.200 0.045 0.000 0.950 310 S CB -0.078 63.147 63.200 0.043 0.000 0.784 310 S HN 0.728 nan 8.310 nan 0.000 0.504 311 I N 2.202 122.822 120.570 0.083 0.000 2.638 311 I HA 0.219 4.390 4.170 0.000 0.000 0.286 311 I C -0.215 175.932 176.117 0.050 0.000 1.088 311 I CA 0.037 61.382 61.300 0.076 0.000 1.397 311 I CB 1.049 39.127 38.000 0.131 0.000 1.414 311 I HN 0.063 nan 8.210 nan 0.000 0.566 312 T N 4.899 119.450 114.554 -0.005 0.000 2.881 312 T HA 0.487 4.838 4.350 0.000 0.000 0.291 312 T C -0.432 174.226 174.700 -0.070 0.000 0.990 312 T CA -0.432 61.646 62.100 -0.036 0.000 0.976 312 T CB 1.683 70.531 68.868 -0.034 0.000 0.970 312 T HN 0.198 nan 8.240 nan 0.000 0.438 313 V N 2.825 122.705 119.914 -0.058 0.000 2.769 313 V HA 0.679 4.799 4.120 0.000 0.000 0.312 313 V C -0.139 175.955 176.094 -0.000 0.000 1.058 313 V CA -0.846 61.390 62.300 -0.107 0.000 0.952 313 V CB 2.018 33.672 31.823 -0.281 0.000 1.019 313 V HN 0.903 nan 8.190 nan 0.000 0.445 314 E N 1.690 121.898 120.200 0.014 0.000 2.275 314 E HA 0.574 4.924 4.350 0.000 0.000 0.270 314 E C -1.435 175.218 176.600 0.087 0.000 0.882 314 E CA -0.297 56.133 56.400 0.049 0.000 0.758 314 E CB 2.151 31.870 29.700 0.031 0.000 1.195 314 E HN 0.655 nan 8.360 nan 0.000 0.419 315 S N 3.638 119.408 115.700 0.118 0.000 2.568 315 S HA 0.581 5.051 4.470 0.000 0.000 0.302 315 S C -1.261 173.449 174.600 0.182 0.000 1.082 315 S CA -0.724 57.582 58.200 0.176 0.000 1.009 315 S CB 1.100 64.414 63.200 0.190 0.000 1.069 315 S HN 0.499 nan 8.310 nan 0.000 0.500 316 K N 3.831 124.368 120.400 0.228 0.000 2.615 316 K HA 0.354 4.674 4.320 0.000 0.000 0.249 316 K C -1.000 175.680 176.600 0.134 0.000 0.977 316 K CA -0.433 55.945 56.287 0.152 0.000 0.833 316 K CB 1.313 33.869 32.500 0.094 0.000 1.208 316 K HN 0.800 nan 8.250 nan 0.000 0.443 317 M N 4.317 123.933 119.600 0.026 0.000 2.211 317 M HA 0.158 4.638 4.480 0.000 0.000 0.356 317 M C 0.427 176.626 176.300 -0.168 0.000 1.216 317 M CA 0.516 55.648 55.300 -0.281 0.000 1.134 317 M CB 1.282 33.645 32.600 -0.396 0.000 1.564 317 M HN 0.876 nan 8.290 nan 0.000 0.463 318 T N 1.613 116.046 114.554 -0.202 0.000 3.286 318 T HA 0.377 4.728 4.350 0.000 0.000 0.237 318 T C 0.187 174.822 174.700 -0.107 0.000 0.969 318 T CA -0.067 61.969 62.100 -0.107 0.000 1.298 318 T CB 0.108 68.943 68.868 -0.055 0.000 1.053 318 T HN 0.751 nan 8.240 nan 0.000 0.402 319 Q N -0.144 119.587 119.800 -0.115 0.000 2.683 319 Q HA 0.702 5.043 4.340 0.000 0.000 0.302 319 Q C -1.643 174.309 176.000 -0.081 0.000 1.042 319 Q CA -1.002 54.753 55.803 -0.081 0.000 0.773 319 Q CB 1.927 30.637 28.738 -0.047 0.000 1.508 319 Q HN 0.356 nan 8.270 nan 0.000 0.459 320 Q N 0.541 120.310 119.800 -0.051 0.000 2.274 320 Q HA 0.558 4.898 4.340 0.000 0.000 0.268 320 Q C -1.502 174.483 176.000 -0.024 0.000 1.015 320 Q CA -0.568 55.213 55.803 -0.037 0.000 0.775 320 Q CB 2.624 31.342 28.738 -0.034 0.000 1.256 320 Q HN 0.362 nan 8.270 nan 0.000 0.442 321 V N 0.871 120.775 119.914 -0.017 0.000 2.513 321 V HA 0.690 4.810 4.120 0.000 0.000 0.299 321 V C 0.424 176.508 176.094 -0.017 0.000 1.035 321 V CA -0.837 61.453 62.300 -0.016 0.000 0.889 321 V CB 1.783 33.599 31.823 -0.011 0.000 0.988 321 V HN 0.831 nan 8.190 nan 0.000 0.440 322 G N 2.690 111.478 108.800 -0.020 0.000 2.325 322 G HA2 0.552 4.512 3.960 0.000 0.000 0.298 322 G HA3 0.552 4.512 3.960 0.000 0.000 0.298 322 G C 0.194 175.076 174.900 -0.029 0.000 1.134 322 G CA -0.429 44.657 45.100 -0.024 0.000 0.876 322 G HN 0.733 nan 8.290 nan 0.000 0.452 323 L N 1.878 123.078 121.223 -0.038 0.000 2.616 323 L HA 0.429 4.770 4.340 0.000 0.000 0.229 323 L C 1.271 178.106 176.870 -0.059 0.000 1.110 323 L CA 0.544 55.355 54.840 -0.049 0.000 0.884 323 L CB -0.201 41.821 42.059 -0.061 0.000 1.115 323 L HN 0.852 nan 8.230 nan 0.000 0.481 324 G N -0.520 108.247 108.800 -0.055 0.000 2.392 324 G HA2 -0.062 3.898 3.960 0.000 0.000 0.677 324 G HA3 -0.062 3.898 3.960 0.000 0.000 0.677 324 G C -0.513 174.348 174.900 -0.065 0.000 1.334 324 G CA -0.584 44.481 45.100 -0.058 0.000 0.961 324 G HN 0.133 nan 8.290 nan 0.000 0.616 325 D N -1.089 119.276 120.400 -0.058 0.000 2.860 325 D HA 0.035 4.675 4.640 0.000 0.000 0.229 325 D C 1.872 178.144 176.300 -0.047 0.000 1.169 325 D CA 3.406 57.373 54.000 -0.056 0.000 0.737 325 D CB -0.936 39.818 40.800 -0.077 0.000 1.080 325 D HN 2.388 nan 8.370 nan 0.000 0.424 326 G N -1.605 107.172 108.800 -0.038 0.000 2.184 326 G HA2 -0.312 3.648 3.960 0.000 0.000 0.264 326 G HA3 -0.312 3.648 3.960 0.000 0.000 0.264 326 G C 0.337 175.219 174.900 -0.029 0.000 0.975 326 G CA 0.134 45.218 45.100 -0.028 0.000 0.642 326 G HN 0.474 nan 8.290 nan 0.000 0.536 327 I N 1.423 121.964 120.570 -0.048 0.000 2.474 327 I HA 0.459 4.629 4.170 0.000 0.000 0.287 327 I C 0.724 176.820 176.117 -0.035 0.000 1.048 327 I CA 0.032 61.304 61.300 -0.047 0.000 1.383 327 I CB 0.943 38.885 38.000 -0.097 0.000 1.412 327 I HN 0.033 nan 8.210 nan 0.000 0.531 328 M N 4.648 124.235 119.600 -0.023 0.000 2.662 328 M HA 0.661 5.141 4.480 0.000 0.000 0.310 328 M C -0.427 175.861 176.300 -0.021 0.000 1.204 328 M CA -0.792 54.495 55.300 -0.021 0.000 0.891 328 M CB 2.055 34.644 32.600 -0.019 0.000 1.732 328 M HN 0.605 nan 8.290 nan 0.000 0.467 329 A N 1.538 124.351 122.820 -0.011 0.000 2.353 329 A HA 0.675 4.995 4.320 0.000 0.000 0.299 329 A C -1.268 176.327 177.584 0.018 0.000 1.089 329 A CA -0.738 51.303 52.037 0.008 0.000 0.736 329 A CB 0.914 19.927 19.000 0.021 0.000 1.195 329 A HN 0.727 nan 8.150 nan 0.000 0.447 330 D N 1.723 122.157 120.400 0.058 0.000 2.181 330 D HA 0.560 5.201 4.640 0.000 0.000 0.248 330 D C -0.678 175.691 176.300 0.116 0.000 1.020 330 D CA 0.103 54.139 54.000 0.059 0.000 0.891 330 D CB 1.819 42.714 40.800 0.158 0.000 1.187 330 D HN 0.522 nan 8.370 nan 0.000 0.443 331 M N 1.783 121.339 119.600 -0.075 0.000 2.321 331 M HA 0.344 4.824 4.480 0.000 0.000 0.315 331 M C -1.557 174.631 176.300 -0.188 0.000 1.052 331 M CA -0.492 54.808 55.300 -0.001 0.000 0.936 331 M CB 1.495 34.087 32.600 -0.012 0.000 1.639 331 M HN 0.287 nan 8.290 nan 0.000 0.433 332 Y N 0.211 120.560 120.300 0.082 0.000 2.693 332 Y HA 0.768 5.318 4.550 0.000 0.000 0.331 332 Y C -0.156 175.785 175.900 0.069 0.000 1.092 332 Y CA -1.236 56.920 58.100 0.094 0.000 1.131 332 Y CB 1.907 40.460 38.460 0.155 0.000 1.318 332 Y HN 0.408 nan 8.280 nan 0.000 0.510 333 T N 2.266 116.976 114.554 0.260 0.000 2.928 333 T HA 0.522 4.872 4.350 0.000 0.000 0.296 333 T C -1.108 173.697 174.700 0.176 0.000 1.000 333 T CA -0.574 61.623 62.100 0.163 0.000 0.989 333 T CB 0.540 69.465 68.868 0.096 0.000 1.005 333 T HN 0.325 nan 8.240 nan 0.000 0.442 334 L N 3.106 124.423 121.223 0.157 0.000 2.272 334 L HA 0.479 4.819 4.340 0.000 0.000 0.289 334 L C 0.186 177.109 176.870 0.087 0.000 1.032 334 L CA -0.595 54.331 54.840 0.143 0.000 0.810 334 L CB 1.462 43.639 42.059 0.196 0.000 1.205 334 L HN 0.590 nan 8.230 nan 0.000 0.422 335 T N 4.956 119.541 114.554 0.052 0.000 2.743 335 T HA 0.525 4.875 4.350 0.000 0.000 0.292 335 T C -0.024 174.664 174.700 -0.021 0.000 0.972 335 T CA -0.204 61.911 62.100 0.026 0.000 0.967 335 T CB 0.519 69.402 68.868 0.026 0.000 0.926 335 T HN 0.252 nan 8.240 nan 0.000 0.459 336 I N 4.294 124.850 120.570 -0.024 0.000 2.321 336 I HA 0.488 4.659 4.170 0.000 0.000 0.291 336 I C 0.454 176.552 176.117 -0.031 0.000 0.998 336 I CA -0.654 60.600 61.300 -0.076 0.000 1.227 336 I CB 0.992 38.957 38.000 -0.058 0.000 1.368 336 I HN 0.324 nan 8.210 nan 0.000 0.466 337 R N 5.099 125.576 120.500 -0.039 0.000 2.686 337 R HA 0.632 4.972 4.340 0.000 0.000 0.283 337 R C -1.109 175.189 176.300 -0.004 0.000 0.978 337 R CA -0.913 55.181 56.100 -0.011 0.000 0.897 337 R CB 2.995 33.291 30.300 -0.008 0.000 1.192 337 R HN 0.581 nan 8.270 nan 0.000 0.457 338 E N 1.574 121.780 120.200 0.009 0.000 2.321 338 E HA 0.384 4.734 4.350 0.000 0.000 0.281 338 E C -1.313 175.296 176.600 0.015 0.000 0.910 338 E CA -0.674 55.736 56.400 0.016 0.000 0.770 338 E CB 1.922 31.638 29.700 0.027 0.000 1.225 338 E HN 0.759 nan 8.360 nan 0.000 0.417 339 A N 2.510 125.338 122.820 0.013 0.000 2.580 339 A HA 0.380 4.700 4.320 0.000 0.000 0.244 339 A C 1.285 178.877 177.584 0.013 0.000 1.045 339 A CA 1.297 53.340 52.037 0.011 0.000 0.761 339 A CB -0.622 18.384 19.000 0.009 0.000 0.962 339 A HN 1.344 nan 8.150 nan 0.000 0.512 340 G N 1.124 109.931 108.800 0.012 0.000 2.179 340 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 340 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 340 G C 0.150 175.059 174.900 0.015 0.000 0.977 340 G CA 0.591 45.699 45.100 0.013 0.000 0.641 340 G HN 0.928 nan 8.290 nan 0.000 0.533 341 Q N 0.145 119.955 119.800 0.017 0.000 2.297 341 Q HA 0.519 4.859 4.340 0.000 0.000 0.268 341 Q C 0.318 176.331 176.000 0.022 0.000 1.045 341 Q CA -0.582 55.232 55.803 0.020 0.000 0.861 341 Q CB 1.570 30.321 28.738 0.022 0.000 1.344 341 Q HN 0.687 nan 8.270 nan 0.000 0.452 342 K N -0.387 120.029 120.400 0.027 0.000 2.249 342 K HA 0.362 4.683 4.320 0.000 0.000 0.280 342 K C -0.548 176.076 176.600 0.040 0.000 1.033 342 K CA -0.350 55.957 56.287 0.033 0.000 0.946 342 K CB 0.518 33.041 32.500 0.040 0.000 1.005 342 K HN 0.238 nan 8.250 nan 0.000 0.469 343 T N 4.432 119.008 114.554 0.038 0.000 2.902 343 T HA 0.122 4.472 4.350 0.000 0.000 0.301 343 T C 0.111 174.846 174.700 0.058 0.000 1.012 343 T CA -0.134 61.988 62.100 0.038 0.000 1.151 343 T CB 0.035 68.920 68.868 0.028 0.000 0.946 343 T HN 0.400 nan 8.240 nan 0.000 0.542 344 I N 2.521 123.128 120.570 0.062 0.000 2.509 344 I HA 0.363 4.534 4.170 0.000 0.000 0.293 344 I C 0.317 176.481 176.117 0.078 0.000 1.020 344 I CA -0.660 60.697 61.300 0.095 0.000 1.088 344 I CB 2.008 40.073 38.000 0.108 0.000 1.267 344 I HN 0.523 nan 8.210 nan 0.000 0.430 345 S N 4.325 120.073 115.700 0.080 0.000 2.509 345 S HA 0.767 5.237 4.470 0.000 0.000 0.297 345 S C -0.373 174.278 174.600 0.085 0.000 1.118 345 S CA -0.562 57.676 58.200 0.062 0.000 1.074 345 S CB 2.314 65.530 63.200 0.027 0.000 1.038 345 S HN 0.319 nan 8.310 nan 0.000 0.498 346 V N 4.920 124.890 119.914 0.094 0.000 2.638 346 V HA 0.515 4.635 4.120 0.000 0.000 0.306 346 V C -2.426 173.725 176.094 0.095 0.000 1.052 346 V CA -1.927 60.436 62.300 0.105 0.000 0.885 346 V CB 2.118 34.020 31.823 0.132 0.000 0.999 346 V HN 0.668 nan 8.190 nan 0.000 0.424 347 P HA 0.474 nan 4.420 nan 0.000 0.292 347 P C -1.157 176.183 177.300 0.067 0.000 1.283 347 P CA -0.425 62.719 63.100 0.075 0.000 0.835 347 P CB 2.120 33.850 31.700 0.050 0.000 1.017 348 V N 3.591 123.557 119.914 0.087 0.000 2.555 348 V HA 0.348 4.468 4.120 0.000 0.000 0.302 348 V C 0.186 176.323 176.094 0.072 0.000 1.038 348 V CA -0.791 61.524 62.300 0.025 0.000 0.887 348 V CB 2.325 34.133 31.823 -0.026 0.000 0.991 348 V HN 0.262 nan 8.190 nan 0.000 0.434 349 V N 4.030 123.955 119.914 0.018 0.000 2.350 349 V HA 0.360 4.480 4.120 0.000 0.000 0.285 349 V C -0.324 175.817 176.094 0.077 0.000 1.014 349 V CA -0.489 61.853 62.300 0.070 0.000 0.831 349 V CB 1.207 33.057 31.823 0.045 0.000 1.000 349 V HN 0.943 nan 8.190 nan 0.000 0.433 350 H N 4.841 123.938 119.070 0.045 0.000 2.581 350 H HA 0.490 5.046 4.556 0.000 0.000 0.308 350 H C -1.024 174.376 175.328 0.120 0.000 1.040 350 H CA -0.772 55.297 56.048 0.034 0.000 1.231 350 H CB 1.739 31.589 29.762 0.147 0.000 1.396 350 H HN 0.438 nan 8.280 nan 0.000 0.467 351 V N 6.364 126.364 119.914 0.145 0.000 2.338 351 V HA 0.037 4.157 4.120 0.000 0.000 0.255 351 V C 1.457 177.500 176.094 -0.085 0.000 1.082 351 V CA 0.650 62.982 62.300 0.053 0.000 0.951 351 V CB 0.644 32.601 31.823 0.223 0.000 1.102 351 V HN 1.079 nan 8.190 nan 0.000 0.489 352 G N 4.210 112.773 108.800 -0.395 0.000 2.509 352 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 352 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 352 G C 0.761 175.666 174.900 0.007 0.000 1.124 352 G CA 0.463 45.357 45.100 -0.345 0.000 0.776 352 G HN 0.750 nan 8.290 nan 0.000 0.547 353 N N -1.168 117.571 118.700 0.065 0.000 2.599 353 N HA 0.063 4.804 4.740 0.000 0.000 0.309 353 N C -1.201 174.431 175.510 0.203 0.000 1.743 353 N CA -0.931 52.189 53.050 0.116 0.000 0.918 353 N CB 0.039 38.565 38.487 0.065 0.000 1.339 353 N HN 0.165 nan 8.380 nan 0.000 0.493 354 W N 2.758 124.079 121.300 0.034 0.000 2.299 354 W HA 0.542 5.202 4.660 0.001 0.000 0.319 354 W C -2.793 173.755 176.519 0.049 0.000 1.008 354 W CA -2.740 54.626 57.345 0.035 0.000 1.384 354 W CB 0.887 30.368 29.460 0.035 0.000 1.220 354 W HN 0.012 nan 8.180 nan 0.000 0.402 355 P HA -0.056 nan 4.420 nan 0.000 0.268 355 P C -0.024 177.299 177.300 0.038 0.000 1.205 355 P CA 0.363 63.554 63.100 0.152 0.000 0.771 355 P CB 0.742 32.536 31.700 0.156 0.000 0.858 356 D N 2.726 123.107 120.400 -0.031 0.000 2.449 356 D HA -0.069 4.571 4.640 0.000 0.000 0.236 356 D C 0.676 176.931 176.300 -0.075 0.000 1.149 356 D CA 0.794 54.724 54.000 -0.117 0.000 0.878 356 D CB 0.270 40.998 40.800 -0.121 0.000 1.198 356 D HN 0.383 nan 8.370 nan 0.000 0.446 357 Q N -0.426 119.309 119.800 -0.109 0.000 2.465 357 Q HA -0.182 4.158 4.340 0.000 0.000 0.248 357 Q C 0.038 176.053 176.000 0.025 0.000 0.819 357 Q CA 1.304 57.075 55.803 -0.053 0.000 1.219 357 Q CB -2.870 25.837 28.738 -0.053 0.000 1.472 357 Q HN 0.737 nan 8.270 nan 0.000 0.630 358 T N -3.316 111.295 114.554 0.094 0.000 2.926 358 T HA 0.844 5.195 4.350 0.000 0.000 0.289 358 T C -0.454 174.502 174.700 0.428 0.000 1.054 358 T CA -0.358 61.870 62.100 0.214 0.000 1.015 358 T CB 2.619 71.630 68.868 0.237 0.000 1.167 358 T HN 0.392 nan 8.240 nan 0.000 0.526 359 A N 1.644 124.658 122.820 0.322 0.000 2.304 359 A HA 0.708 5.028 4.320 0.000 0.000 0.314 359 A C 0.474 178.083 177.584 0.041 0.000 1.187 359 A CA -0.780 51.433 52.037 0.293 0.000 0.810 359 A CB 0.315 19.402 19.000 0.146 0.000 1.183 359 A HN 1.508 nan 8.150 nan 0.000 0.487 360 V N 1.730 121.448 119.914 -0.327 0.000 3.319 360 V HA 0.599 4.719 4.120 0.000 0.000 0.303 360 V C 0.854 176.783 176.094 -0.275 0.000 1.094 360 V CA -0.040 61.952 62.300 -0.512 0.000 1.106 360 V CB 0.704 31.940 31.823 -0.977 0.000 1.099 360 V HN 1.280 nan 8.190 nan 0.000 0.476 361 S N 1.536 117.110 115.700 -0.211 0.000 2.596 361 S HA 0.135 4.605 4.470 0.000 0.000 0.260 361 S C 1.392 175.915 174.600 -0.127 0.000 1.336 361 S CA 0.111 58.233 58.200 -0.131 0.000 0.993 361 S CB 0.812 63.951 63.200 -0.102 0.000 0.923 361 S HN 1.569 nan 8.310 nan 0.000 0.567 362 S N 1.072 116.721 115.700 -0.084 0.000 2.370 362 S HA -0.186 4.284 4.470 0.000 0.000 0.226 362 S C 1.463 176.017 174.600 -0.077 0.000 1.033 362 S CA 1.436 59.593 58.200 -0.071 0.000 1.011 362 S CB -0.904 62.263 63.200 -0.056 0.000 0.852 362 S HN 0.815 nan 8.310 nan 0.000 0.457 363 E N 1.315 121.468 120.200 -0.077 0.000 2.051 363 E HA -0.030 4.321 4.350 0.000 0.000 0.192 363 E C 2.207 178.753 176.600 -0.090 0.000 0.991 363 E CA 1.134 57.491 56.400 -0.072 0.000 0.799 363 E CB -0.655 29.007 29.700 -0.063 0.000 0.748 363 E HN 0.398 nan 8.360 nan 0.000 0.449 364 V N 0.738 120.578 119.914 -0.123 0.000 2.515 364 V HA -0.243 3.877 4.120 0.000 0.000 0.250 364 V C 2.102 178.097 176.094 -0.165 0.000 1.058 364 V CA 2.050 64.258 62.300 -0.153 0.000 1.064 364 V CB -0.762 30.929 31.823 -0.221 0.000 0.675 364 V HN 0.332 nan 8.190 nan 0.000 0.461 365 T N 0.901 115.352 114.554 -0.171 0.000 2.708 365 T HA -0.202 4.148 4.350 0.000 0.000 0.266 365 T C 1.861 176.519 174.700 -0.070 0.000 1.037 365 T CA 1.920 63.935 62.100 -0.141 0.000 1.146 365 T CB -0.234 68.566 68.868 -0.113 0.000 0.865 365 T HN 0.723 nan 8.240 nan 0.000 0.435 366 K N 1.473 121.838 120.400 -0.057 0.000 2.155 366 K HA 0.226 4.546 4.320 0.000 0.000 0.203 366 K C 2.503 179.084 176.600 -0.032 0.000 1.052 366 K CA 1.078 57.344 56.287 -0.034 0.000 0.948 366 K CB -0.308 32.173 32.500 -0.032 0.000 0.728 366 K HN 0.255 nan 8.250 nan 0.000 0.448 367 A N 1.919 124.711 122.820 -0.046 0.000 1.972 367 A HA -0.097 4.223 4.320 0.000 0.000 0.219 367 A C 2.152 179.718 177.584 -0.030 0.000 1.169 367 A CA 1.271 53.285 52.037 -0.039 0.000 0.635 367 A CB -0.428 18.541 19.000 -0.051 0.000 0.810 367 A HN 0.372 nan 8.150 nan 0.000 0.446 368 L N -0.827 120.374 121.223 -0.038 0.000 2.162 368 L HA 0.207 4.547 4.340 0.000 0.000 0.205 368 L C 2.523 179.398 176.870 0.009 0.000 1.086 368 L CA 1.859 56.690 54.840 -0.015 0.000 0.778 368 L CB -0.732 41.312 42.059 -0.024 0.000 0.928 368 L HN 0.266 nan 8.230 nan 0.000 0.446 369 A N -0.672 122.152 122.820 0.007 0.000 1.883 369 A HA -0.208 4.113 4.320 0.000 0.000 0.217 369 A C 2.350 179.943 177.584 0.015 0.000 1.186 369 A CA 2.176 54.225 52.037 0.020 0.000 0.624 369 A CB -1.080 17.929 19.000 0.016 0.000 0.822 369 A HN 0.559 nan 8.150 nan 0.000 0.444 370 S N -0.421 115.282 115.700 0.005 0.000 2.356 370 S HA -0.164 4.306 4.470 0.000 0.000 0.223 370 S C 1.854 176.459 174.600 0.007 0.000 1.032 370 S CA 1.481 59.684 58.200 0.004 0.000 1.005 370 S CB -0.509 62.689 63.200 -0.003 0.000 0.867 370 S HN 0.527 nan 8.310 nan 0.000 0.449 371 L N 2.013 123.239 121.223 0.006 0.000 2.131 371 L HA -0.011 4.329 4.340 0.000 0.000 0.210 371 L C 2.041 178.921 176.870 0.016 0.000 1.092 371 L CA 1.440 56.285 54.840 0.009 0.000 0.759 371 L CB -0.558 41.506 42.059 0.008 0.000 0.903 371 L HN 0.138 nan 8.230 nan 0.000 0.435 372 V N -0.501 119.426 119.914 0.022 0.000 2.407 372 V HA -0.187 3.933 4.120 0.000 0.000 0.245 372 V C 2.255 178.365 176.094 0.026 0.000 1.041 372 V CA 1.653 63.969 62.300 0.027 0.000 1.040 372 V CB -0.733 31.110 31.823 0.034 0.000 0.671 372 V HN 0.399 nan 8.190 nan 0.000 0.455 373 D N 0.024 120.438 120.400 0.024 0.000 2.078 373 D HA -0.186 4.455 4.640 0.000 0.000 0.193 373 D C 2.316 178.629 176.300 0.022 0.000 0.990 373 D CA 1.386 55.400 54.000 0.024 0.000 0.827 373 D CB -0.312 40.500 40.800 0.020 0.000 0.975 373 D HN 0.468 nan 8.370 nan 0.000 0.451 374 Q N -0.040 119.770 119.800 0.016 0.000 2.133 374 Q HA -0.149 4.191 4.340 0.000 0.000 0.208 374 Q C 2.163 178.172 176.000 0.015 0.000 0.991 374 Q CA 1.917 57.727 55.803 0.013 0.000 0.867 374 Q CB -0.219 28.524 28.738 0.008 0.000 0.911 374 Q HN 0.258 nan 8.270 nan 0.000 0.417 375 T N 0.425 114.990 114.554 0.018 0.000 2.821 375 T HA -0.115 4.236 4.350 0.000 0.000 0.267 375 T C 1.840 176.555 174.700 0.026 0.000 1.046 375 T CA 1.101 63.213 62.100 0.020 0.000 1.139 375 T CB -0.251 68.630 68.868 0.023 0.000 0.871 375 T HN 0.410 nan 8.240 nan 0.000 0.454 376 A N 1.582 124.422 122.820 0.033 0.000 1.855 376 A HA -0.086 4.235 4.320 0.000 0.000 0.215 376 A C 2.206 179.817 177.584 0.045 0.000 1.191 376 A CA 1.442 53.506 52.037 0.045 0.000 0.613 376 A CB -0.625 18.401 19.000 0.045 0.000 0.829 376 A HN 0.491 nan 8.150 nan 0.000 0.442 377 E N -0.967 119.253 120.200 0.034 0.000 2.160 377 E HA -0.154 4.196 4.350 0.000 0.000 0.195 377 E C 1.925 178.540 176.600 0.024 0.000 0.991 377 E CA 1.586 58.004 56.400 0.031 0.000 0.810 377 E CB -0.115 29.599 29.700 0.023 0.000 0.742 377 E HN 0.625 nan 8.360 nan 0.000 0.466 378 T N 0.260 114.823 114.554 0.015 0.000 2.851 378 T HA -0.105 4.245 4.350 0.000 0.000 0.262 378 T C 1.796 176.488 174.700 -0.013 0.000 1.043 378 T CA 1.209 63.310 62.100 0.001 0.000 1.140 378 T CB -0.009 68.856 68.868 -0.004 0.000 0.872 378 T HN -0.027 nan 8.240 nan 0.000 0.446 379 K N 1.309 121.705 120.400 -0.006 0.000 2.062 379 K HA 0.118 4.438 4.320 0.000 0.000 0.205 379 K C 2.343 178.938 176.600 -0.008 0.000 1.051 379 K CA 1.080 57.340 56.287 -0.045 0.000 0.941 379 K CB -0.121 32.375 32.500 -0.007 0.000 0.719 379 K HN 0.074 nan 8.250 nan 0.000 0.440 380 R N 0.188 120.745 120.500 0.095 0.000 2.096 380 R HA -0.168 4.172 4.340 0.000 0.000 0.240 380 R C 2.150 178.523 176.300 0.121 0.000 1.139 380 R CA 2.092 58.294 56.100 0.171 0.000 0.952 380 R CB -0.550 29.817 30.300 0.112 0.000 0.854 380 R HN 0.368 nan 8.270 nan 0.000 0.436 381 N N -0.099 118.633 118.700 0.053 0.000 2.205 381 N HA -0.201 4.539 4.740 0.000 0.000 0.186 381 N C 1.786 177.300 175.510 0.008 0.000 1.015 381 N CA 1.280 54.349 53.050 0.031 0.000 0.862 381 N CB -0.043 38.452 38.487 0.014 0.000 0.986 381 N HN 0.139 nan 8.380 nan 0.000 0.429 382 M N -0.583 118.987 119.600 -0.050 0.000 2.175 382 M HA -0.173 4.307 4.480 0.000 0.000 0.264 382 M C 1.095 177.338 176.300 -0.096 0.000 1.063 382 M CA 1.520 56.752 55.300 -0.114 0.000 1.119 382 M CB -0.574 31.894 32.600 -0.219 0.000 1.377 382 M HN 0.339 nan 8.290 nan 0.000 0.415 383 Y N 0.473 120.781 120.300 0.013 0.000 2.200 383 Y HA -0.226 4.324 4.550 0.000 0.000 0.290 383 Y C 2.589 178.495 175.900 0.010 0.000 1.137 383 Y CA 1.628 59.736 58.100 0.012 0.000 1.163 383 Y CB -0.177 38.291 38.460 0.014 0.000 0.988 383 Y HN 0.379 nan 8.280 nan 0.000 0.518 384 E N 0.212 120.513 120.200 0.167 0.000 2.031 384 E HA -0.226 4.124 4.350 0.000 0.000 0.193 384 E C 2.201 178.841 176.600 0.066 0.000 0.994 384 E CA 1.598 58.056 56.400 0.097 0.000 0.800 384 E CB -0.146 29.596 29.700 0.070 0.000 0.752 384 E HN 0.414 nan 8.360 nan 0.000 0.447 385 S N -0.061 115.667 115.700 0.047 0.000 2.528 385 S HA -0.096 4.375 4.470 0.000 0.000 0.244 385 S C 1.530 176.150 174.600 0.034 0.000 0.982 385 S CA 0.792 59.009 58.200 0.029 0.000 0.953 385 S CB -0.042 63.165 63.200 0.012 0.000 0.754 385 S HN 0.141 nan 8.310 nan 0.000 0.529 386 K N 0.164 120.598 120.400 0.057 0.000 2.360 386 K HA 0.240 4.560 4.320 0.000 0.000 0.196 386 K C 1.142 177.781 176.600 0.065 0.000 1.049 386 K CA 0.553 56.877 56.287 0.062 0.000 1.049 386 K CB 0.335 32.884 32.500 0.082 0.000 0.881 386 K HN 0.531 nan 8.250 nan 0.000 0.542 387 G N 2.921 111.761 108.800 0.067 0.000 2.171 387 G HA2 -0.256 3.704 3.960 0.000 0.000 0.238 387 G HA3 -0.256 3.704 3.960 0.000 0.000 0.238 387 G C 0.034 174.963 174.900 0.048 0.000 1.039 387 G CA 0.572 45.702 45.100 0.049 0.000 0.759 387 G HN 0.338 nan 8.290 nan 0.000 0.501 388 S N -0.510 115.231 115.700 0.068 0.000 2.565 388 S HA 0.594 5.065 4.470 0.000 0.000 0.276 388 S C 1.768 176.363 174.600 -0.009 0.000 1.326 388 S CA 0.754 58.972 58.200 0.030 0.000 1.045 388 S CB 1.333 64.543 63.200 0.016 0.000 0.918 388 S HN 0.987 nan 8.310 nan 0.000 0.505 389 S N 3.660 119.344 115.700 -0.026 0.000 2.453 389 S HA 0.026 4.496 4.470 0.000 0.000 0.231 389 S C 2.117 176.684 174.600 -0.055 0.000 1.005 389 S CA 0.529 58.711 58.200 -0.031 0.000 0.949 389 S CB -0.804 62.380 63.200 -0.027 0.000 0.774 389 S HN 1.012 nan 8.310 nan 0.000 0.510 390 A N 1.994 124.754 122.820 -0.100 0.000 2.076 390 A HA -0.059 4.261 4.320 0.000 0.000 0.220 390 A C 2.341 179.863 177.584 -0.104 0.000 1.160 390 A CA 1.585 53.541 52.037 -0.135 0.000 0.653 390 A CB -1.032 17.811 19.000 -0.262 0.000 0.801 390 A HN 0.719 nan 8.150 nan 0.000 0.455 391 V N -3.650 116.221 119.914 -0.071 0.000 3.141 391 V HA 0.199 4.320 4.120 0.000 0.000 0.265 391 V C 2.044 178.128 176.094 -0.017 0.000 1.126 391 V CA 1.690 63.975 62.300 -0.026 0.000 1.141 391 V CB -0.676 31.157 31.823 0.018 0.000 0.743 391 V HN 0.470 nan 8.190 nan 0.000 0.492 392 A N 0.113 122.919 122.820 -0.024 0.000 2.044 392 A HA 0.144 4.464 4.320 0.000 0.000 0.213 392 A C 1.153 178.720 177.584 -0.028 0.000 1.169 392 A CA 0.679 52.704 52.037 -0.020 0.000 0.724 392 A CB -0.302 18.688 19.000 -0.017 0.000 0.840 392 A HN 0.570 nan 8.150 nan 0.000 0.463 393 D N 0.419 120.797 120.400 -0.037 0.000 2.317 393 D HA 0.235 4.875 4.640 0.000 0.000 0.252 393 D C -0.552 175.721 176.300 -0.046 0.000 1.174 393 D CA -0.211 53.763 54.000 -0.044 0.000 0.866 393 D CB 0.800 41.572 40.800 -0.047 0.000 1.127 393 D HN 0.006 nan 8.370 nan 0.000 0.467 394 D N 1.377 121.743 120.400 -0.056 0.000 2.324 394 D HA -0.029 4.611 4.640 0.000 0.000 0.235 394 D C 1.072 177.311 176.300 -0.101 0.000 1.095 394 D CA 0.330 54.292 54.000 -0.063 0.000 0.871 394 D CB 0.120 40.883 40.800 -0.062 0.000 0.906 394 D HN 0.349 nan 8.370 nan 0.000 0.522 395 S N -1.847 113.790 115.700 -0.104 0.000 2.559 395 S HA 0.225 4.695 4.470 0.000 0.000 0.226 395 S C 0.730 175.355 174.600 0.042 0.000 1.000 395 S CA -0.407 57.705 58.200 -0.148 0.000 0.948 395 S CB 0.913 63.986 63.200 -0.212 0.000 0.870 395 S HN -0.095 nan 8.310 nan 0.000 0.497 396 K N 0.173 120.578 120.400 0.007 0.000 2.352 396 K HA 0.622 4.942 4.320 0.000 0.000 0.240 396 K C -0.778 175.823 176.600 0.000 0.000 1.017 396 K CA -1.132 55.160 56.287 0.008 0.000 0.851 396 K CB 0.955 33.430 32.500 -0.042 0.000 1.261 396 K HN 0.006 nan 8.250 nan 0.000 0.451 397 L N 0.329 121.544 121.223 -0.013 0.000 3.865 397 L HA -0.255 4.085 4.340 0.000 0.000 0.408 397 L C -0.628 176.268 176.870 0.044 0.000 1.209 397 L CA 1.050 55.897 54.840 0.012 0.000 0.940 397 L CB -1.614 40.446 42.059 0.002 0.000 1.971 397 L HN 0.552 nan 8.230 nan 0.000 0.899 398 R N -0.138 120.395 120.500 0.056 0.000 2.474 398 R HA 0.584 4.924 4.340 0.000 0.000 0.295 398 R C -2.258 174.075 176.300 0.055 0.000 0.980 398 R CA -1.900 54.239 56.100 0.065 0.000 0.934 398 R CB 0.694 31.052 30.300 0.097 0.000 1.101 398 R HN -0.138 nan 8.270 nan 0.000 0.469 399 P HA 0.009 nan 4.420 nan 0.000 0.268 399 P C -0.731 176.588 177.300 0.031 0.000 1.205 399 P CA -0.104 63.020 63.100 0.041 0.000 0.771 399 P CB 0.678 32.402 31.700 0.040 0.000 0.858 400 V N 5.409 125.335 119.914 0.020 0.000 2.427 400 V HA 0.418 4.539 4.120 0.000 0.000 0.286 400 V C 0.313 176.416 176.094 0.016 0.000 1.034 400 V CA -0.198 62.111 62.300 0.015 0.000 0.893 400 V CB 1.044 32.870 31.823 0.005 0.000 0.982 400 V HN 0.359 nan 8.190 nan 0.000 0.452 401 I N 5.140 125.729 120.570 0.032 0.000 2.534 401 I HA 0.578 4.748 4.170 0.000 0.000 0.288 401 I C -0.826 175.331 176.117 0.067 0.000 1.077 401 I CA -0.326 60.978 61.300 0.006 0.000 1.051 401 I CB 1.972 39.983 38.000 0.018 0.000 1.234 401 I HN 0.964 nan 8.210 nan 0.000 0.425 402 H N 3.801 122.855 119.070 -0.027 0.000 3.046 402 H HA 0.737 5.294 4.556 0.000 0.000 0.363 402 H C -0.567 174.751 175.328 -0.017 0.000 1.203 402 H CA -1.001 55.032 56.048 -0.026 0.000 1.169 402 H CB 0.990 30.733 29.762 -0.031 0.000 1.851 402 H HN 0.640 nan 8.280 nan 0.000 0.546 403 C N 1.708 121.103 119.300 0.157 0.000 2.332 403 C HA 0.531 4.991 4.460 0.000 0.000 0.070 403 C C 1.950 177.141 174.990 0.335 0.000 2.415 403 C CA -0.084 59.001 59.018 0.111 0.000 1.820 403 C CB -0.034 27.646 27.740 -0.099 0.000 2.740 403 C HN 0.978 nan 8.230 nan 0.000 0.314 404 R N 0.569 121.175 120.500 0.177 0.000 2.103 404 R HA 0.254 4.594 4.340 0.000 0.000 0.212 404 R C 2.009 178.454 176.300 0.241 0.000 1.107 404 R CA 1.239 57.469 56.100 0.217 0.000 1.025 404 R CB -0.387 29.951 30.300 0.063 0.000 0.929 404 R HN 0.739 nan 8.270 nan 0.000 0.456 405 A N -0.556 122.345 122.820 0.135 0.000 2.063 405 A HA 0.262 4.582 4.320 0.000 0.000 0.211 405 A C 1.201 178.827 177.584 0.071 0.000 1.177 405 A CA 0.780 52.899 52.037 0.138 0.000 0.759 405 A CB 0.248 19.162 19.000 -0.143 0.000 0.857 405 A HN 0.535 nan 8.150 nan 0.000 0.468 406 G N -0.956 107.869 108.800 0.041 0.000 2.149 406 G HA2 -0.140 3.820 3.960 0.000 0.000 0.235 406 G HA3 -0.140 3.820 3.960 0.000 0.000 0.235 406 G C 0.731 175.632 174.900 0.001 0.000 1.018 406 G CA 0.749 45.871 45.100 0.037 0.000 0.728 406 G HN 1.763 nan 8.290 nan 0.000 0.508 407 V N -4.729 115.162 119.914 -0.038 0.000 3.380 407 V HA 0.693 4.813 4.120 0.000 0.000 0.277 407 V C 1.552 177.611 176.094 -0.059 0.000 1.590 407 V CA 1.361 63.636 62.300 -0.041 0.000 1.019 407 V CB 0.085 31.877 31.823 -0.051 0.000 0.828 407 V HN 1.002 nan 8.190 nan 0.000 0.427 408 G N 0.765 109.503 108.800 -0.102 0.000 2.710 408 G HA2 0.155 4.116 3.960 0.000 0.000 0.215 408 G HA3 0.155 4.116 3.960 0.000 0.000 0.215 408 G C 1.435 176.249 174.900 -0.143 0.000 1.345 408 G CA 0.414 45.448 45.100 -0.110 0.000 0.812 408 G HN 0.302 nan 8.290 nan 0.000 0.606 409 R N 0.096 120.396 120.500 -0.332 0.000 2.075 409 R HA 0.020 4.360 4.340 0.000 0.000 0.232 409 R C 2.782 178.898 176.300 -0.307 0.000 1.126 409 R CA 1.672 57.370 56.100 -0.670 0.000 0.963 409 R CB -0.597 28.903 30.300 -1.333 0.000 0.858 409 R HN 0.267 nan 8.270 nan 0.000 0.435 410 T N 0.717 115.163 114.554 -0.180 0.000 2.759 410 T HA -0.177 4.174 4.350 0.000 0.000 0.269 410 T C 1.811 176.518 174.700 0.011 0.000 1.042 410 T CA 1.592 63.663 62.100 -0.049 0.000 1.140 410 T CB -0.155 68.704 68.868 -0.015 0.000 0.864 410 T HN 0.398 nan 8.240 nan 0.000 0.455 411 A N 0.483 123.307 122.820 0.007 0.000 2.021 411 A HA 0.038 4.358 4.320 0.000 0.000 0.216 411 A C 2.178 179.807 177.584 0.076 0.000 1.163 411 A CA 1.144 53.204 52.037 0.039 0.000 0.676 411 A CB -0.459 18.556 19.000 0.025 0.000 0.818 411 A HN 0.532 nan 8.150 nan 0.000 0.453 412 Q N -0.804 119.067 119.800 0.118 0.000 2.119 412 Q HA -0.133 4.207 4.340 0.000 0.000 0.201 412 Q C 1.905 178.015 176.000 0.184 0.000 0.972 412 Q CA 1.503 57.417 55.803 0.185 0.000 0.847 412 Q CB -0.170 28.770 28.738 0.337 0.000 0.903 412 Q HN 0.518 nan 8.270 nan 0.000 0.433 413 L N 0.502 121.854 121.223 0.216 0.000 2.072 413 L HA -0.078 4.262 4.340 0.000 0.000 0.205 413 L C 1.957 178.887 176.870 0.101 0.000 1.079 413 L CA 1.468 56.410 54.840 0.171 0.000 0.752 413 L CB -0.342 41.834 42.059 0.195 0.000 0.906 413 L HN 0.300 nan 8.230 nan 0.000 0.436 414 I N -0.532 120.088 120.570 0.083 0.000 2.226 414 I HA -0.232 3.938 4.170 0.000 0.000 0.245 414 I C 2.418 178.570 176.117 0.057 0.000 1.100 414 I CA 1.308 62.646 61.300 0.062 0.000 1.374 414 I CB -1.031 37.001 38.000 0.054 0.000 1.057 414 I HN 0.425 nan 8.210 nan 0.000 0.413 415 G N 0.379 109.216 108.800 0.062 0.000 2.432 415 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 415 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 415 G C 1.791 176.719 174.900 0.047 0.000 1.135 415 G CA 0.822 45.954 45.100 0.053 0.000 0.767 415 G HN 0.504 nan 8.290 nan 0.000 0.550 416 A N 0.209 123.060 122.820 0.052 0.000 1.970 416 A HA 0.274 4.594 4.320 0.000 0.000 0.216 416 A C 2.394 179.998 177.584 0.033 0.000 1.170 416 A CA 1.158 53.218 52.037 0.037 0.000 0.645 416 A CB -0.217 18.805 19.000 0.036 0.000 0.816 416 A HN 0.363 nan 8.150 nan 0.000 0.447 417 M N -0.909 118.714 119.600 0.040 0.000 2.132 417 M HA -0.174 4.306 4.480 0.000 0.000 0.263 417 M C 2.273 178.591 176.300 0.031 0.000 1.065 417 M CA 1.268 56.589 55.300 0.035 0.000 1.122 417 M CB -0.655 31.969 32.600 0.040 0.000 1.365 417 M HN 0.533 nan 8.290 nan 0.000 0.411 418 C N 0.400 119.720 119.300 0.033 0.000 2.413 418 C HA -0.145 4.315 4.460 0.000 0.000 0.276 418 C C 2.703 177.708 174.990 0.025 0.000 1.248 418 C CA 0.883 59.918 59.018 0.030 0.000 1.742 418 C CB -0.897 26.862 27.740 0.032 0.000 2.017 418 C HN 0.573 nan 8.230 nan 0.000 0.481 419 M N 2.101 121.715 119.600 0.025 0.000 2.557 419 M HA -0.045 4.435 4.480 0.000 0.000 0.259 419 M C 1.150 177.459 176.300 0.014 0.000 1.086 419 M CA 1.040 56.351 55.300 0.019 0.000 1.096 419 M CB -0.550 32.060 32.600 0.017 0.000 1.424 419 M HN 0.617 nan 8.290 nan 0.000 0.488 420 N N -0.839 117.870 118.700 0.015 0.000 2.234 420 N HA 0.034 4.774 4.740 0.000 0.000 0.227 420 N C -0.748 174.770 175.510 0.013 0.000 1.151 420 N CA -0.103 52.954 53.050 0.011 0.000 0.865 420 N CB 0.037 38.529 38.487 0.009 0.000 1.066 420 N HN -0.004 nan 8.380 nan 0.000 0.515 421 D N 0.483 120.892 120.400 0.016 0.000 2.329 421 D HA 0.148 4.788 4.640 0.000 0.000 0.232 421 D C 0.870 177.178 176.300 0.014 0.000 1.088 421 D CA -0.260 53.750 54.000 0.016 0.000 0.835 421 D CB 1.625 42.436 40.800 0.018 0.000 1.078 421 D HN 0.195 nan 8.370 nan 0.000 0.495 422 S N 4.043 119.750 115.700 0.012 0.000 2.400 422 S HA -0.189 4.281 4.470 0.000 0.000 0.232 422 S C 1.646 176.253 174.600 0.011 0.000 1.025 422 S CA 0.641 58.848 58.200 0.011 0.000 0.993 422 S CB -0.100 63.105 63.200 0.009 0.000 0.808 422 S HN 0.530 nan 8.310 nan 0.000 0.478 423 R N 1.648 122.155 120.500 0.012 0.000 2.237 423 R HA 0.135 4.475 4.340 0.000 0.000 0.219 423 R C 0.568 176.876 176.300 0.012 0.000 1.080 423 R CA 0.890 56.996 56.100 0.011 0.000 0.995 423 R CB -0.389 29.917 30.300 0.010 0.000 0.875 423 R HN 0.393 nan 8.270 nan 0.000 0.462 424 N N 0.711 119.420 118.700 0.014 0.000 2.346 424 N HA 0.043 4.783 4.740 0.000 0.000 0.225 424 N C -0.624 174.896 175.510 0.018 0.000 1.144 424 N CA 0.203 53.263 53.050 0.016 0.000 0.837 424 N CB 0.570 39.068 38.487 0.019 0.000 1.069 424 N HN -0.015 nan 8.380 nan 0.000 0.487 425 S N 1.393 117.103 115.700 0.016 0.000 2.560 425 S HA -0.004 4.466 4.470 0.000 0.000 0.284 425 S C 0.896 175.507 174.600 0.019 0.000 1.327 425 S CA -0.003 58.207 58.200 0.018 0.000 1.055 425 S CB 0.663 63.872 63.200 0.015 0.000 0.868 425 S HN 0.273 nan 8.310 nan 0.000 0.506 426 Q N -1.348 118.466 119.800 0.023 0.000 2.460 426 Q HA -0.208 4.132 4.340 0.000 0.000 0.248 426 Q C -0.615 175.399 176.000 0.024 0.000 0.847 426 Q CA 0.392 56.209 55.803 0.024 0.000 1.214 426 Q CB -1.823 26.926 28.738 0.018 0.000 1.523 426 Q HN 0.601 nan 8.270 nan 0.000 0.602 427 L N 1.744 122.982 121.223 0.026 0.000 2.281 427 L HA 0.299 4.639 4.340 0.000 0.000 0.285 427 L C 0.700 177.590 176.870 0.033 0.000 1.074 427 L CA 0.271 55.126 54.840 0.026 0.000 0.817 427 L CB 1.063 43.137 42.059 0.025 0.000 1.168 427 L HN 0.234 nan 8.230 nan 0.000 0.434 428 S N 3.332 119.051 115.700 0.031 0.000 2.624 428 S HA 0.249 4.719 4.470 0.000 0.000 0.263 428 S C 1.283 175.909 174.600 0.042 0.000 1.287 428 S CA -0.548 57.675 58.200 0.039 0.000 0.990 428 S CB 1.124 64.341 63.200 0.027 0.000 0.950 428 S HN 0.429 nan 8.310 nan 0.000 0.561 429 V N 0.897 120.843 119.914 0.053 0.000 2.515 429 V HA -0.128 3.992 4.120 0.000 0.000 0.250 429 V C 2.719 178.837 176.094 0.039 0.000 1.058 429 V CA 2.078 64.409 62.300 0.051 0.000 1.064 429 V CB -1.166 30.697 31.823 0.066 0.000 0.675 429 V HN 0.988 nan 8.190 nan 0.000 0.461 430 E N 0.065 120.285 120.200 0.033 0.000 2.058 430 E HA -0.263 4.087 4.350 0.000 0.000 0.194 430 E C 1.924 178.538 176.600 0.024 0.000 0.997 430 E CA 1.620 58.035 56.400 0.025 0.000 0.801 430 E CB -0.054 29.657 29.700 0.018 0.000 0.746 430 E HN 0.600 nan 8.360 nan 0.000 0.450 431 D N 0.163 120.577 120.400 0.023 0.000 2.117 431 D HA -0.164 4.476 4.640 0.000 0.000 0.198 431 D C 1.987 178.301 176.300 0.025 0.000 0.982 431 D CA 0.816 54.828 54.000 0.021 0.000 0.828 431 D CB -0.185 40.627 40.800 0.019 0.000 0.967 431 D HN 0.258 nan 8.370 nan 0.000 0.464 432 M N 0.599 120.217 119.600 0.029 0.000 2.065 432 M HA -0.186 4.294 4.480 0.000 0.000 0.259 432 M C 2.147 178.467 176.300 0.032 0.000 1.071 432 M CA 1.406 56.725 55.300 0.031 0.000 1.109 432 M CB 0.001 32.622 32.600 0.035 0.000 1.313 432 M HN -0.157 nan 8.290 nan 0.000 0.408 433 V N -0.114 119.820 119.914 0.033 0.000 2.295 433 V HA -0.246 3.874 4.120 0.000 0.000 0.246 433 V C 2.313 178.425 176.094 0.030 0.000 1.049 433 V CA 2.123 64.443 62.300 0.032 0.000 1.024 433 V CB -0.897 30.945 31.823 0.032 0.000 0.648 433 V HN 0.531 nan 8.190 nan 0.000 0.447 434 S N -0.558 115.158 115.700 0.027 0.000 2.383 434 S HA -0.310 4.160 4.470 0.000 0.000 0.229 434 S C 1.997 176.613 174.600 0.026 0.000 1.030 434 S CA 1.738 59.953 58.200 0.025 0.000 1.002 434 S CB -0.329 62.884 63.200 0.020 0.000 0.829 434 S HN 0.667 nan 8.310 nan 0.000 0.467 435 Q N 0.278 120.094 119.800 0.027 0.000 2.123 435 Q HA 0.089 4.429 4.340 0.000 0.000 0.199 435 Q C 2.240 178.260 176.000 0.034 0.000 0.966 435 Q CA 1.049 56.868 55.803 0.027 0.000 0.845 435 Q CB -0.199 28.555 28.738 0.026 0.000 0.907 435 Q HN 0.509 nan 8.270 nan 0.000 0.439 436 M N -0.223 119.399 119.600 0.037 0.000 2.117 436 M HA -0.185 4.295 4.480 0.000 0.000 0.262 436 M C 2.095 178.423 176.300 0.046 0.000 1.065 436 M CA 1.554 56.879 55.300 0.042 0.000 1.114 436 M CB -0.095 32.528 32.600 0.039 0.000 1.361 436 M HN 0.095 nan 8.290 nan 0.000 0.408 437 R N -0.614 119.912 120.500 0.044 0.000 2.081 437 R HA -0.098 4.242 4.340 0.000 0.000 0.235 437 R C 1.986 178.323 176.300 0.062 0.000 1.131 437 R CA 1.269 57.401 56.100 0.053 0.000 0.960 437 R CB -0.485 29.842 30.300 0.045 0.000 0.856 437 R HN 0.239 nan 8.270 nan 0.000 0.436 438 V N 1.100 121.041 119.914 0.044 0.000 2.970 438 V HA -0.159 3.961 4.120 0.000 0.000 0.260 438 V C 1.617 177.729 176.094 0.030 0.000 1.100 438 V CA 1.520 63.839 62.300 0.031 0.000 1.122 438 V CB -0.265 31.568 31.823 0.016 0.000 0.721 438 V HN 0.382 nan 8.190 nan 0.000 0.483 439 Q N -1.032 118.794 119.800 0.045 0.000 2.319 439 Q HA 0.181 4.522 4.340 0.000 0.000 0.209 439 Q C 1.975 178.017 176.000 0.070 0.000 0.884 439 Q CA 0.166 55.999 55.803 0.050 0.000 0.938 439 Q CB 0.626 29.396 28.738 0.053 0.000 1.098 439 Q HN 0.552 nan 8.270 nan 0.000 0.517 440 R N 0.205 120.757 120.500 0.088 0.000 4.142 440 R HA 0.084 4.425 4.340 0.000 0.000 0.135 440 R C -0.764 175.645 176.300 0.181 0.000 0.823 440 R CA 1.078 57.243 56.100 0.109 0.000 0.963 440 R CB 0.768 31.111 30.300 0.071 0.000 1.474 440 R HN 0.277 nan 8.270 nan 0.000 0.460 441 N N -2.791 115.997 118.700 0.146 0.000 3.355 441 N HA 0.134 4.874 4.740 0.000 0.000 0.238 441 N C -0.026 175.542 175.510 0.097 0.000 1.466 441 N CA -0.225 52.926 53.050 0.169 0.000 0.882 441 N CB 0.372 38.886 38.487 0.046 0.000 1.406 441 N HN 0.073 nan 8.380 nan 0.000 0.500 442 G N -0.702 108.147 108.800 0.081 0.000 2.744 442 G HA2 0.047 4.007 3.960 0.000 0.000 0.211 442 G HA3 0.047 4.007 3.960 0.000 0.000 0.211 442 G C 0.543 175.452 174.900 0.015 0.000 1.143 442 G CA 0.516 45.645 45.100 0.049 0.000 0.788 442 G HN 0.554 nan 8.290 nan 0.000 0.534 443 I N 0.772 121.339 120.570 -0.005 0.000 3.059 443 I HA 0.141 4.311 4.170 0.000 0.000 0.270 443 I C 1.044 177.151 176.117 -0.017 0.000 1.238 443 I CA -0.160 61.125 61.300 -0.025 0.000 1.478 443 I CB -1.001 36.965 38.000 -0.057 0.000 1.097 443 I HN 0.110 nan 8.210 nan 0.000 0.455 444 M N 2.352 121.952 119.600 0.000 0.000 2.394 444 M HA -0.074 4.406 4.480 0.000 0.000 0.394 444 M C 0.477 176.782 176.300 0.009 0.000 1.611 444 M CA 0.815 56.120 55.300 0.007 0.000 0.941 444 M CB -0.647 31.967 32.600 0.024 0.000 2.094 444 M HN 0.060 nan 8.290 nan 0.000 0.485 445 V N 3.306 123.223 119.914 0.004 0.000 5.149 445 V HA -0.244 3.876 4.120 0.000 0.000 0.365 445 V C 1.227 177.320 176.094 -0.002 0.000 0.607 445 V CA 0.948 63.256 62.300 0.013 0.000 1.433 445 V CB -1.887 29.952 31.823 0.027 0.000 1.723 445 V HN 1.013 nan 8.190 nan 0.000 0.491 446 Q N 1.864 121.651 119.800 -0.023 0.000 2.050 446 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 446 Q C 1.176 177.160 176.000 -0.028 0.000 0.980 446 Q CA 1.455 57.233 55.803 -0.042 0.000 0.840 446 Q CB 0.317 29.007 28.738 -0.081 0.000 0.898 446 Q HN 0.731 nan 8.270 nan 0.000 0.424 447 K N 0.899 121.292 120.400 -0.011 0.000 2.123 447 K HA 0.124 4.445 4.320 0.000 0.000 0.248 447 K C 0.079 176.689 176.600 0.017 0.000 0.969 447 K CA -0.300 55.988 56.287 0.002 0.000 0.882 447 K CB 1.071 33.579 32.500 0.013 0.000 1.080 447 K HN 0.128 nan 8.250 nan 0.000 0.441 448 D N 1.266 121.675 120.400 0.016 0.000 2.348 448 D HA -0.121 4.519 4.640 0.000 0.000 0.216 448 D C 1.156 177.474 176.300 0.031 0.000 0.970 448 D CA 0.811 54.824 54.000 0.022 0.000 0.889 448 D CB 0.499 41.309 40.800 0.017 0.000 0.912 448 D HN 0.562 nan 8.370 nan 0.000 0.524 449 E N 1.224 121.446 120.200 0.037 0.000 2.170 449 E HA -0.123 4.227 4.350 0.000 0.000 0.191 449 E C 1.738 178.374 176.600 0.060 0.000 0.981 449 E CA 0.326 56.753 56.400 0.044 0.000 0.830 449 E CB -0.443 29.286 29.700 0.048 0.000 0.775 449 E HN 0.305 nan 8.360 nan 0.000 0.470 450 Q N 0.596 120.442 119.800 0.077 0.000 2.124 450 Q HA -0.110 4.231 4.340 0.000 0.000 0.202 450 Q C 2.284 178.328 176.000 0.074 0.000 0.977 450 Q CA 1.113 56.978 55.803 0.103 0.000 0.850 450 Q CB -0.199 28.605 28.738 0.110 0.000 0.901 450 Q HN 0.166 nan 8.270 nan 0.000 0.429 451 L N 1.399 122.654 121.223 0.054 0.000 2.017 451 L HA -0.178 4.162 4.340 0.000 0.000 0.208 451 L C 1.386 178.282 176.870 0.043 0.000 1.073 451 L CA 1.980 56.847 54.840 0.046 0.000 0.745 451 L CB -0.520 41.562 42.059 0.037 0.000 0.894 451 L HN 0.052 nan 8.230 nan 0.000 0.432 452 D N -0.939 119.484 120.400 0.038 0.000 2.158 452 D HA -0.194 4.447 4.640 0.000 0.000 0.197 452 D C 2.301 178.613 176.300 0.020 0.000 0.995 452 D CA 1.501 55.519 54.000 0.030 0.000 0.846 452 D CB -0.178 40.638 40.800 0.026 0.000 0.941 452 D HN 0.264 nan 8.370 nan 0.000 0.456 453 V N 0.378 120.307 119.914 0.026 0.000 2.453 453 V HA -0.159 3.961 4.120 0.000 0.000 0.247 453 V C 2.488 178.589 176.094 0.011 0.000 1.048 453 V CA 0.903 63.210 62.300 0.012 0.000 1.049 453 V CB -0.274 31.558 31.823 0.016 0.000 0.672 453 V HN 0.260 nan 8.190 nan 0.000 0.457 454 L N -0.716 120.525 121.223 0.030 0.000 2.083 454 L HA -0.192 4.149 4.340 0.000 0.000 0.209 454 L C 2.326 179.209 176.870 0.022 0.000 1.083 454 L CA 1.715 56.573 54.840 0.031 0.000 0.752 454 L CB -0.479 41.607 42.059 0.044 0.000 0.899 454 L HN 0.290 nan 8.230 nan 0.000 0.433 455 I N -0.530 120.056 120.570 0.026 0.000 2.394 455 I HA -0.262 3.908 4.170 0.000 0.000 0.251 455 I C 2.670 178.763 176.117 -0.038 0.000 1.136 455 I CA 1.158 62.476 61.300 0.030 0.000 1.425 455 I CB -0.195 37.840 38.000 0.057 0.000 1.079 455 I HN 0.183 nan 8.210 nan 0.000 0.425 456 K N 0.734 121.106 120.400 -0.047 0.000 2.062 456 K HA -0.075 4.245 4.320 0.000 0.000 0.205 456 K C 2.152 178.691 176.600 -0.101 0.000 1.051 456 K CA 1.143 57.377 56.287 -0.087 0.000 0.941 456 K CB -0.024 32.441 32.500 -0.058 0.000 0.719 456 K HN 0.273 nan 8.250 nan 0.000 0.440 457 L N 0.366 121.552 121.223 -0.062 0.000 2.046 457 L HA -0.187 4.153 4.340 0.000 0.000 0.208 457 L C 2.576 179.407 176.870 -0.065 0.000 1.077 457 L CA 1.219 56.026 54.840 -0.054 0.000 0.747 457 L CB -0.574 41.470 42.059 -0.025 0.000 0.896 457 L HN 0.193 nan 8.230 nan 0.000 0.432 458 A N 0.258 123.045 122.820 -0.055 0.000 1.845 458 A HA -0.292 4.028 4.320 0.000 0.000 0.215 458 A C 2.255 179.753 177.584 -0.142 0.000 1.195 458 A CA 1.946 53.961 52.037 -0.036 0.000 0.616 458 A CB -0.736 18.288 19.000 0.040 0.000 0.832 458 A HN 0.493 nan 8.150 nan 0.000 0.443 459 E N -0.452 119.519 120.200 -0.381 0.000 2.187 459 E HA -0.176 4.174 4.350 0.000 0.000 0.199 459 E C 1.774 178.125 176.600 -0.414 0.000 1.004 459 E CA 1.315 57.193 56.400 -0.871 0.000 0.813 459 E CB -0.475 28.644 29.700 -0.968 0.000 0.736 459 E HN 0.514 nan 8.360 nan 0.000 0.468 460 G N -0.427 108.234 108.800 -0.232 0.000 2.650 460 G HA2 -0.155 3.805 3.960 0.000 0.000 0.214 460 G HA3 -0.155 3.805 3.960 0.000 0.000 0.214 460 G C 1.191 176.044 174.900 -0.079 0.000 1.136 460 G CA 0.161 45.182 45.100 -0.132 0.000 0.789 460 G HN 0.269 nan 8.290 nan 0.000 0.536 461 Q N -0.877 118.883 119.800 -0.066 0.000 2.247 461 Q HA 0.269 4.609 4.340 0.000 0.000 0.211 461 Q C 1.620 177.624 176.000 0.008 0.000 0.861 461 Q CA 0.215 56.006 55.803 -0.021 0.000 0.949 461 Q CB 0.827 29.561 28.738 -0.007 0.000 1.115 461 Q HN 0.399 nan 8.270 nan 0.000 0.507 462 G N 2.300 111.106 108.800 0.010 0.000 2.155 462 G HA2 -0.353 3.607 3.960 0.000 0.000 0.257 462 G HA3 -0.353 3.607 3.960 0.000 0.000 0.257 462 G C 0.162 175.153 174.900 0.152 0.000 0.983 462 G CA 0.490 45.649 45.100 0.099 0.000 0.676 462 G HN 0.305 nan 8.290 nan 0.000 0.528 463 R N 1.313 121.887 120.500 0.124 0.000 2.643 463 R HA 0.392 4.732 4.340 0.000 0.000 0.270 463 R C -1.819 174.604 176.300 0.206 0.000 1.061 463 R CA -0.903 55.273 56.100 0.127 0.000 1.107 463 R CB 0.536 30.886 30.300 0.083 0.000 0.999 463 R HN 0.174 nan 8.270 nan 0.000 0.460 464 P HA 0.034 nan 4.420 nan 0.000 0.279 464 P C 0.166 177.517 177.300 0.084 0.000 1.239 464 P CA -0.066 63.081 63.100 0.078 0.000 0.789 464 P CB 0.984 32.700 31.700 0.026 0.000 0.933 465 L N 1.806 123.058 121.223 0.049 0.000 2.049 465 L HA 0.073 4.413 4.340 0.000 0.000 0.203 465 L C 1.165 178.047 176.870 0.021 0.000 1.074 465 L CA 1.050 55.923 54.840 0.056 0.000 0.749 465 L CB -0.353 41.730 42.059 0.040 0.000 0.907 465 L HN 0.295 nan 8.230 nan 0.000 0.439 466 L N 0.256 121.473 121.223 -0.011 0.000 2.322 466 L HA 0.276 4.616 4.340 0.000 0.000 0.279 466 L C -0.278 176.587 176.870 -0.009 0.000 1.036 466 L CA -0.784 54.050 54.840 -0.010 0.000 0.807 466 L CB 1.053 43.097 42.059 -0.024 0.000 1.226 466 L HN 0.073 nan 8.230 nan 0.000 0.433 467 N N 1.139 119.838 118.700 -0.002 0.000 2.479 467 N HA 0.317 5.057 4.740 0.000 0.000 0.257 467 N C -0.156 175.349 175.510 -0.008 0.000 1.232 467 N CA 0.246 53.295 53.050 -0.002 0.000 0.920 467 N CB 1.090 39.578 38.487 0.002 0.000 1.105 467 N HN 0.724 nan 8.380 nan 0.000 0.444 468 S N 0.000 115.696 115.700 -0.007 0.000 2.498 468 S HA 0.000 4.470 4.470 0.000 0.000 0.327 468 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 468 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 468 S HN 0.000 nan 8.310 nan 0.000 0.517