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 3blt_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 0.000 174.560 174.600 -0.067 0.000 1.055 187 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 187 S CB 0.000 63.226 63.200 0.043 0.000 0.593 188 P HA 0.112 nan 4.420 nan 0.000 0.229 188 P C 0.264 177.259 177.300 -0.509 0.000 1.160 188 P CA 0.834 63.697 63.100 -0.396 0.000 0.777 188 P CB -0.108 31.236 31.700 -0.592 0.000 0.814 189 Y N -0.433 119.869 120.300 0.003 0.000 2.500 189 Y HA 0.401 4.951 4.550 -0.000 0.000 0.246 189 Y C 1.914 177.816 175.900 0.003 0.000 1.146 189 Y CA -0.524 57.578 58.100 0.004 0.000 1.230 189 Y CB -0.375 38.087 38.460 0.003 0.000 1.214 189 Y HN -0.101 nan 8.280 nan 0.000 0.526 190 G N 2.227 111.081 108.800 0.091 0.000 2.590 190 G HA2 0.030 3.990 3.960 -0.000 0.000 0.276 190 G HA3 0.030 3.990 3.960 -0.000 0.000 0.276 190 G C -1.162 173.766 174.900 0.046 0.000 1.337 190 G CA -0.592 44.545 45.100 0.062 0.000 1.030 190 G HN 0.041 nan 8.290 nan 0.000 0.534 191 P HA -0.025 nan 4.420 nan 0.000 0.218 191 P C 1.094 178.403 177.300 0.016 0.000 1.152 191 P CA 1.158 64.273 63.100 0.025 0.000 0.826 191 P CB 0.288 31.999 31.700 0.020 0.000 0.790 192 E N 0.900 121.105 120.200 0.009 0.000 2.085 192 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 192 E C 2.345 178.943 176.600 -0.003 0.000 0.994 192 E CA 1.840 58.240 56.400 0.001 0.000 0.801 192 E CB -1.321 28.376 29.700 -0.004 0.000 0.743 192 E HN 0.227 nan 8.360 nan 0.000 0.453 193 A N 0.800 123.615 122.820 -0.008 0.000 1.898 193 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 193 A C 2.074 179.658 177.584 -0.000 0.000 1.181 193 A CA 1.618 53.643 52.037 -0.020 0.000 0.620 193 A CB -0.371 18.598 19.000 -0.052 0.000 0.819 193 A HN 0.090 nan 8.150 nan 0.000 0.442 194 R N -0.447 120.064 120.500 0.019 0.000 2.070 194 R HA -0.070 4.270 4.340 -0.000 0.000 0.233 194 R C 2.534 178.846 176.300 0.020 0.000 1.137 194 R CA 1.295 57.413 56.100 0.030 0.000 0.945 194 R CB -0.554 29.770 30.300 0.040 0.000 0.845 194 R HN 0.492 nan 8.270 nan 0.000 0.430 195 A N 1.185 124.013 122.820 0.015 0.000 1.917 195 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 195 A C 2.079 179.668 177.584 0.007 0.000 1.182 195 A CA 1.906 53.950 52.037 0.011 0.000 0.633 195 A CB -0.452 18.552 19.000 0.008 0.000 0.819 195 A HN 0.293 nan 8.150 nan 0.000 0.448 196 E N -0.347 119.856 120.200 0.004 0.000 2.106 196 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 196 E C 1.758 178.360 176.600 0.003 0.000 0.984 196 E CA 1.207 57.607 56.400 0.001 0.000 0.806 196 E CB -0.416 29.281 29.700 -0.006 0.000 0.750 196 E HN 0.440 nan 8.360 nan 0.000 0.458 197 L N 0.081 121.308 121.223 0.006 0.000 1.994 197 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 197 L C 2.268 179.147 176.870 0.014 0.000 1.071 197 L CA 2.142 56.989 54.840 0.011 0.000 0.745 197 L CB -1.020 41.050 42.059 0.019 0.000 0.892 197 L HN 0.046 nan 8.230 nan 0.000 0.431 198 S N -0.902 114.807 115.700 0.015 0.000 2.365 198 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 198 S C 2.140 176.746 174.600 0.011 0.000 1.039 198 S CA 1.572 59.781 58.200 0.014 0.000 1.033 198 S CB -0.645 62.564 63.200 0.014 0.000 0.887 198 S HN 0.670 nan 8.310 nan 0.000 0.447 199 S N 1.154 116.860 115.700 0.009 0.000 2.359 199 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 199 S C 1.980 176.584 174.600 0.007 0.000 1.035 199 S CA 1.242 59.447 58.200 0.007 0.000 1.018 199 S CB -0.197 63.006 63.200 0.005 0.000 0.876 199 S HN 0.473 nan 8.310 nan 0.000 0.448 200 R N 0.302 120.807 120.500 0.007 0.000 2.066 200 R HA 0.052 4.392 4.340 -0.000 0.000 0.232 200 R C 2.453 178.760 176.300 0.011 0.000 1.131 200 R CA 1.550 57.655 56.100 0.008 0.000 0.955 200 R CB -0.575 29.729 30.300 0.007 0.000 0.851 200 R HN 0.406 nan 8.270 nan 0.000 0.432 201 L N 0.110 121.341 121.223 0.013 0.000 2.083 201 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 201 L C 2.263 179.141 176.870 0.014 0.000 1.083 201 L CA 1.265 56.114 54.840 0.015 0.000 0.752 201 L CB -0.592 41.477 42.059 0.017 0.000 0.899 201 L HN 0.253 nan 8.230 nan 0.000 0.433 202 T N -1.315 113.246 114.554 0.012 0.000 2.777 202 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 202 T C 1.897 176.603 174.700 0.011 0.000 1.040 202 T CA 1.794 63.900 62.100 0.010 0.000 1.141 202 T CB -0.186 68.686 68.868 0.008 0.000 0.868 202 T HN 0.326 nan 8.240 nan 0.000 0.444 203 T N 2.417 116.977 114.554 0.011 0.000 2.788 203 T HA -0.029 4.321 4.350 -0.000 0.000 0.268 203 T C 1.856 176.566 174.700 0.015 0.000 1.044 203 T CA 0.703 62.810 62.100 0.011 0.000 1.139 203 T CB -0.389 68.485 68.868 0.009 0.000 0.867 203 T HN 0.111 nan 8.240 nan 0.000 0.454 204 L N 1.577 122.810 121.223 0.017 0.000 2.017 204 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 204 L C 2.510 179.397 176.870 0.029 0.000 1.073 204 L CA 1.757 56.610 54.840 0.022 0.000 0.745 204 L CB -0.645 41.427 42.059 0.022 0.000 0.894 204 L HN 0.063 nan 8.230 nan 0.000 0.432 205 R N -0.485 120.029 120.500 0.024 0.000 2.094 205 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 205 R C 2.021 178.337 176.300 0.025 0.000 1.137 205 R CA 1.964 58.078 56.100 0.024 0.000 0.943 205 R CB -0.363 29.944 30.300 0.011 0.000 0.850 205 R HN 0.497 nan 8.270 nan 0.000 0.433 206 N N -0.181 118.531 118.700 0.019 0.000 2.149 206 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 206 N C 1.661 177.188 175.510 0.029 0.000 1.019 206 N CA 1.978 55.039 53.050 0.019 0.000 0.857 206 N CB -0.652 37.843 38.487 0.013 0.000 0.997 206 N HN 0.284 nan 8.380 nan 0.000 0.426 207 T N 1.601 116.175 114.554 0.033 0.000 2.821 207 T HA 0.073 4.423 4.350 -0.000 0.000 0.267 207 T C 1.940 176.679 174.700 0.065 0.000 1.046 207 T CA 0.526 62.649 62.100 0.039 0.000 1.139 207 T CB -0.069 68.817 68.868 0.029 0.000 0.871 207 T HN 0.160 nan 8.240 nan 0.000 0.454 208 L N 0.851 122.123 121.223 0.082 0.000 2.478 208 L HA 0.250 4.590 4.340 -0.000 0.000 0.223 208 L C 1.426 178.411 176.870 0.192 0.000 1.140 208 L CA -0.521 54.412 54.840 0.156 0.000 0.842 208 L CB -0.710 41.442 42.059 0.155 0.000 0.953 208 L HN 0.132 nan 8.230 nan 0.000 0.452 209 A N 2.082 124.957 122.820 0.091 0.000 2.587 209 A HA 0.106 4.426 4.320 -0.000 0.000 0.235 209 A C -1.981 175.648 177.584 0.074 0.000 1.044 209 A CA -0.640 51.419 52.037 0.037 0.000 0.754 209 A CB -0.651 18.360 19.000 0.018 0.000 0.968 209 A HN 0.029 nan 8.150 nan 0.000 0.509 210 P HA 0.365 nan 4.420 nan 0.000 0.282 210 P C -0.223 177.100 177.300 0.038 0.000 1.274 210 P CA 0.178 63.277 63.100 -0.002 0.000 0.770 210 P CB 1.107 32.632 31.700 -0.291 0.000 0.867 211 A N 3.816 126.692 122.820 0.094 0.000 2.257 211 A HA 0.446 4.766 4.320 -0.000 0.000 0.289 211 A C 0.381 177.995 177.584 0.050 0.000 1.095 211 A CA -0.336 51.735 52.037 0.057 0.000 0.836 211 A CB -0.273 18.762 19.000 0.059 0.000 1.111 211 A HN 0.487 nan 8.150 nan 0.000 0.497 212 T N 2.045 116.619 114.554 0.032 0.000 2.871 212 T HA 0.093 4.443 4.350 -0.000 0.000 0.296 212 T C 0.982 175.703 174.700 0.036 0.000 0.998 212 T CA 1.302 63.418 62.100 0.026 0.000 1.162 212 T CB -0.460 68.418 68.868 0.017 0.000 0.947 212 T HN 0.850 nan 8.240 nan 0.000 0.536 213 N N 1.942 120.665 118.700 0.038 0.000 2.714 213 N HA -0.242 4.498 4.740 -0.000 0.000 0.250 213 N C -0.424 175.121 175.510 0.059 0.000 1.117 213 N CA 0.014 53.089 53.050 0.042 0.000 0.719 213 N CB -0.482 38.021 38.487 0.027 0.000 1.081 213 N HN 0.692 nan 8.380 nan 0.000 0.557 214 D N 0.134 120.590 120.400 0.093 0.000 2.583 214 D HA -0.037 4.603 4.640 -0.000 0.000 0.232 214 D C -1.263 175.085 176.300 0.080 0.000 1.128 214 D CA -0.915 53.157 54.000 0.120 0.000 0.859 214 D CB 0.997 41.956 40.800 0.265 0.000 1.169 214 D HN 0.268 nan 8.370 nan 0.000 0.481 215 P HA -0.038 nan 4.420 nan 0.000 0.219 215 P C 0.963 178.219 177.300 -0.073 0.000 1.150 215 P CA 0.989 64.081 63.100 -0.015 0.000 0.814 215 P CB 0.248 31.936 31.700 -0.021 0.000 0.787 216 R N -2.429 117.973 120.500 -0.163 0.000 2.280 216 R HA 0.009 4.349 4.340 -0.000 0.000 0.207 216 R C 0.093 176.038 176.300 -0.592 0.000 1.043 216 R CA 0.680 56.541 56.100 -0.398 0.000 1.006 216 R CB -0.299 29.658 30.300 -0.571 0.000 0.885 216 R HN 0.289 nan 8.270 nan 0.000 0.467 217 Y N -0.250 120.052 120.300 0.003 0.000 2.468 217 Y HA 0.252 4.802 4.550 -0.000 0.000 0.342 217 Y C -0.128 175.772 175.900 -0.000 0.000 1.021 217 Y CA -1.888 56.214 58.100 0.002 0.000 1.079 217 Y CB 1.038 39.499 38.460 0.002 0.000 1.226 217 Y HN -0.188 nan 8.280 nan 0.000 0.460 218 L N 3.863 125.187 121.223 0.169 0.000 2.513 218 L HA 0.121 4.461 4.340 -0.000 0.000 0.272 218 L C -0.452 176.464 176.870 0.076 0.000 1.187 218 L CA 0.092 54.984 54.840 0.087 0.000 0.895 218 L CB 0.096 42.193 42.059 0.062 0.000 1.147 218 L HN 0.503 nan 8.230 nan 0.000 0.483 219 Q N 4.327 124.157 119.800 0.049 0.000 2.241 219 Q HA 0.471 4.811 4.340 -0.000 0.000 0.254 219 Q C -0.160 175.850 176.000 0.017 0.000 0.917 219 Q CA -0.465 55.359 55.803 0.035 0.000 0.919 219 Q CB 1.500 30.256 28.738 0.031 0.000 1.237 219 Q HN 0.807 nan 8.270 nan 0.000 0.434 220 A N 1.592 124.416 122.820 0.007 0.000 2.573 220 A HA -0.075 4.245 4.320 -0.000 0.000 0.250 220 A C 1.519 179.102 177.584 -0.002 0.000 1.049 220 A CA 0.124 52.159 52.037 -0.003 0.000 0.767 220 A CB -0.370 18.624 19.000 -0.010 0.000 0.965 220 A HN 1.063 nan 8.150 nan 0.000 0.514 221 C N 2.366 121.664 119.300 -0.004 0.000 2.366 221 C HA -0.045 4.415 4.460 -0.000 0.000 0.271 221 C C 1.608 176.597 174.990 -0.002 0.000 1.152 221 C CA 1.872 60.889 59.018 -0.003 0.000 1.809 221 C CB -1.065 26.672 27.740 -0.005 0.000 2.107 221 C HN 1.798 nan 8.230 nan 0.000 0.455 222 G N -2.442 106.355 108.800 -0.004 0.000 4.003 222 G HA2 0.520 4.480 3.960 -0.000 0.000 0.234 222 G HA3 0.520 4.480 3.960 -0.000 0.000 0.234 222 G C 0.391 175.288 174.900 -0.005 0.000 3.841 222 G CA 0.846 45.944 45.100 -0.003 0.000 0.584 222 G HN 1.543 nan 8.290 nan 0.000 0.240 223 G N 0.649 109.445 108.800 -0.007 0.000 2.981 223 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.199 223 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.199 223 G C 0.371 175.263 174.900 -0.013 0.000 1.586 223 G CA 0.394 45.489 45.100 -0.009 0.000 1.162 223 G HN 1.377 nan 8.290 nan 0.000 0.538 224 E N 2.292 122.484 120.200 -0.014 0.000 2.376 224 E HA 0.445 4.795 4.350 -0.000 0.000 0.266 224 E C 0.253 176.837 176.600 -0.027 0.000 1.009 224 E CA -0.269 56.119 56.400 -0.020 0.000 0.902 224 E CB 1.149 30.838 29.700 -0.018 0.000 0.972 224 E HN 0.494 nan 8.360 nan 0.000 0.439 225 K N 2.664 123.042 120.400 -0.036 0.000 2.550 225 K HA -0.105 4.215 4.320 -0.000 0.000 0.280 225 K C 0.166 176.734 176.600 -0.054 0.000 0.987 225 K CA -0.044 56.214 56.287 -0.048 0.000 1.048 225 K CB 0.470 32.933 32.500 -0.062 0.000 0.879 225 K HN 0.669 nan 8.250 nan 0.000 0.491 226 L N 3.955 125.146 121.223 -0.053 0.000 2.435 226 L HA 0.194 4.534 4.340 -0.000 0.000 0.195 226 L C -0.258 176.571 176.870 -0.069 0.000 1.072 226 L CA 0.644 55.452 54.840 -0.054 0.000 0.833 226 L CB 0.065 42.103 42.059 -0.034 0.000 1.081 226 L HN 0.561 nan 8.230 nan 0.000 0.485 227 N N 1.289 119.950 118.700 -0.065 0.000 2.422 227 N HA 0.104 4.844 4.740 -0.000 0.000 0.264 227 N C 0.523 175.956 175.510 -0.129 0.000 1.063 227 N CA -0.024 52.984 53.050 -0.070 0.000 0.959 227 N CB 1.411 39.872 38.487 -0.043 0.000 1.087 227 N HN 0.244 nan 8.380 nan 0.000 0.483 228 R N 1.908 122.293 120.500 -0.191 0.000 2.127 228 R HA -0.039 4.301 4.340 -0.000 0.000 0.238 228 R C -0.436 175.453 176.300 -0.684 0.000 1.134 228 R CA 1.309 57.148 56.100 -0.436 0.000 0.975 228 R CB 0.136 30.131 30.300 -0.508 0.000 0.865 228 R HN 0.372 nan 8.270 nan 0.000 0.447 229 F N 0.568 120.475 119.950 -0.071 0.000 2.499 229 F HA 0.345 4.872 4.527 0.000 0.000 0.333 229 F C 0.860 176.614 175.800 -0.077 0.000 1.138 229 F CA -1.174 56.781 58.000 -0.075 0.000 0.945 229 F CB 1.716 40.665 39.000 -0.085 0.000 1.181 229 F HN -0.098 nan 8.300 nan 0.000 0.435 230 R N 0.482 121.023 120.500 0.068 0.000 2.133 230 R HA -0.187 4.153 4.340 -0.000 0.000 0.247 230 R C 0.887 177.184 176.300 -0.005 0.000 1.151 230 R CA 2.067 58.175 56.100 0.013 0.000 0.971 230 R CB -0.569 29.733 30.300 0.004 0.000 0.866 230 R HN 0.603 nan 8.270 nan 0.000 0.447 231 D N 1.351 121.761 120.400 0.017 0.000 2.277 231 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 231 D C 0.850 177.101 176.300 -0.083 0.000 0.962 231 D CA 0.479 54.455 54.000 -0.040 0.000 0.865 231 D CB -0.028 40.751 40.800 -0.035 0.000 0.939 231 D HN 0.335 nan 8.370 nan 0.000 0.510 232 I N 2.101 122.655 120.570 -0.026 0.000 2.313 232 I HA 0.108 4.278 4.170 -0.000 0.000 0.286 232 I C 0.460 176.530 176.117 -0.079 0.000 1.091 232 I CA -0.476 60.793 61.300 -0.051 0.000 1.216 232 I CB 0.501 38.517 38.000 0.028 0.000 1.434 232 I HN -0.186 nan 8.210 nan 0.000 0.487 233 Q N 3.624 123.290 119.800 -0.223 0.000 2.171 233 Q HA 0.429 4.769 4.340 -0.000 0.000 0.217 233 Q C -0.557 175.396 176.000 -0.078 0.000 0.995 233 Q CA -0.665 54.999 55.803 -0.232 0.000 0.979 233 Q CB 2.520 30.941 28.738 -0.528 0.000 1.152 233 Q HN 0.608 nan 8.270 nan 0.000 0.525 234 C N 1.057 120.404 119.300 0.079 0.000 2.319 234 C HA 0.451 4.911 4.460 -0.000 0.000 0.323 234 C C -0.094 175.100 174.990 0.339 0.000 1.277 234 C CA -0.533 58.584 59.018 0.165 0.000 1.517 234 C CB 0.408 28.189 27.740 0.069 0.000 2.206 234 C HN 0.762 nan 8.230 nan 0.000 0.486 235 R N 3.968 124.640 120.500 0.287 0.000 2.502 235 R HA 0.080 4.420 4.340 -0.000 0.000 0.292 235 R C 1.621 177.945 176.300 0.040 0.000 0.998 235 R CA 0.649 56.807 56.100 0.098 0.000 1.056 235 R CB 0.123 30.445 30.300 0.037 0.000 0.939 235 R HN 0.897 nan 8.270 nan 0.000 0.411 236 R N 2.968 123.453 120.500 -0.025 0.000 2.066 236 R HA -0.193 4.147 4.340 -0.000 0.000 0.232 236 R C 1.183 177.484 176.300 0.001 0.000 1.131 236 R CA 2.120 58.218 56.100 -0.004 0.000 0.955 236 R CB 0.040 30.325 30.300 -0.024 0.000 0.851 236 R HN 0.854 nan 8.270 nan 0.000 0.432 237 Q N -0.456 119.331 119.800 -0.022 0.000 2.439 237 Q HA -0.084 4.256 4.340 -0.000 0.000 0.211 237 Q C 0.919 176.943 176.000 0.039 0.000 0.978 237 Q CA 1.577 57.379 55.803 -0.002 0.000 0.897 237 Q CB 0.104 28.828 28.738 -0.024 0.000 0.956 237 Q HN 0.431 nan 8.270 nan 0.000 0.483 238 T N -3.598 110.993 114.554 0.062 0.000 3.091 238 T HA 0.547 4.897 4.350 -0.000 0.000 0.277 238 T C 0.543 175.330 174.700 0.145 0.000 0.996 238 T CA -0.096 62.086 62.100 0.138 0.000 0.897 238 T CB 0.467 69.405 68.868 0.118 0.000 1.109 238 T HN 0.276 nan 8.240 nan 0.000 0.534 239 A N 1.316 124.183 122.820 0.078 0.000 2.546 239 A HA 0.484 4.804 4.320 -0.000 0.000 0.243 239 A C 1.495 179.086 177.584 0.012 0.000 1.063 239 A CA -0.255 51.795 52.037 0.022 0.000 0.757 239 A CB 0.099 19.112 19.000 0.022 0.000 0.991 239 A HN 0.281 nan 8.150 nan 0.000 0.503 240 V N 3.496 123.310 119.914 -0.167 0.000 2.407 240 V HA -0.003 4.117 4.120 -0.000 0.000 0.245 240 V C 1.235 177.279 176.094 -0.084 0.000 1.041 240 V CA 1.608 63.733 62.300 -0.291 0.000 1.040 240 V CB -0.659 30.810 31.823 -0.590 0.000 0.671 240 V HN 0.833 nan 8.190 nan 0.000 0.455 241 R N -1.704 118.747 120.500 -0.081 0.000 2.673 241 R HA 0.610 4.950 4.340 -0.000 0.000 0.281 241 R C 0.749 177.032 176.300 -0.029 0.000 0.991 241 R CA 0.110 56.185 56.100 -0.042 0.000 0.896 241 R CB 1.687 31.952 30.300 -0.059 0.000 1.201 241 R HN 0.106 nan 8.270 nan 0.000 0.457 242 A N 1.365 124.177 122.820 -0.013 0.000 2.076 242 A HA -0.165 4.154 4.320 -0.000 0.000 0.220 242 A C 0.801 178.376 177.584 -0.015 0.000 1.160 242 A CA 1.854 53.886 52.037 -0.007 0.000 0.653 242 A CB -0.270 18.729 19.000 -0.001 0.000 0.801 242 A HN 0.789 nan 8.150 nan 0.000 0.455 243 D N -1.214 119.171 120.400 -0.025 0.000 2.772 243 D HA 0.402 5.042 4.640 -0.000 0.000 0.272 243 D C -0.325 175.946 176.300 -0.049 0.000 1.314 243 D CA -0.095 53.886 54.000 -0.032 0.000 0.835 243 D CB -0.346 40.438 40.800 -0.027 0.000 1.080 243 D HN 0.331 nan 8.370 nan 0.000 0.482 244 L N -0.114 121.076 121.223 -0.055 0.000 2.466 244 L HA 0.326 4.666 4.340 -0.000 0.000 0.258 244 L C -0.322 176.507 176.870 -0.068 0.000 0.973 244 L CA -0.909 53.886 54.840 -0.075 0.000 0.826 244 L CB 2.581 44.588 42.059 -0.087 0.000 1.372 244 L HN -0.087 nan 8.230 nan 0.000 0.409 245 N N 2.296 120.948 118.700 -0.079 0.000 2.868 245 N HA 0.522 5.262 4.740 -0.000 0.000 0.252 245 N C -1.223 174.244 175.510 -0.072 0.000 1.130 245 N CA 0.083 53.099 53.050 -0.058 0.000 1.026 245 N CB 0.782 39.236 38.487 -0.054 0.000 1.335 245 N HN 0.714 nan 8.380 nan 0.000 0.516 246 A N 2.715 125.489 122.820 -0.078 0.000 2.572 246 A HA 0.703 5.023 4.320 -0.000 0.000 0.295 246 A C -1.250 176.260 177.584 -0.122 0.000 1.072 246 A CA -0.833 51.139 52.037 -0.108 0.000 0.691 246 A CB 1.216 20.125 19.000 -0.151 0.000 1.291 246 A HN 0.620 nan 8.150 nan 0.000 0.404 247 N N -0.451 118.172 118.700 -0.129 0.000 2.308 247 N HA 0.517 5.257 4.740 -0.000 0.000 0.283 247 N C -1.760 173.686 175.510 -0.105 0.000 1.105 247 N CA -0.477 52.510 53.050 -0.105 0.000 0.840 247 N CB 1.096 39.584 38.487 0.002 0.000 1.633 247 N HN 0.539 nan 8.380 nan 0.000 0.476 248 Y N 1.050 121.351 120.300 0.002 0.000 2.425 248 Y HA 0.402 4.952 4.550 -0.000 0.000 0.331 248 Y C 0.270 176.172 175.900 0.004 0.000 1.157 248 Y CA 0.120 58.219 58.100 -0.001 0.000 1.372 248 Y CB 0.499 38.955 38.460 -0.007 0.000 1.253 248 Y HN 0.271 nan 8.280 nan 0.000 0.536 249 I N 3.243 123.911 120.570 0.164 0.000 2.534 249 I HA 0.254 4.423 4.170 -0.000 0.000 0.288 249 I C -0.887 175.276 176.117 0.078 0.000 1.077 249 I CA -0.778 60.580 61.300 0.097 0.000 1.051 249 I CB 2.194 40.234 38.000 0.065 0.000 1.234 249 I HN 0.472 nan 8.210 nan 0.000 0.425 250 Q N 5.760 125.594 119.800 0.057 0.000 2.401 250 Q HA 0.448 4.788 4.340 -0.000 0.000 0.260 250 Q C -1.709 174.310 176.000 0.032 0.000 1.034 250 Q CA -0.504 55.323 55.803 0.039 0.000 0.737 250 Q CB 2.067 30.819 28.738 0.024 0.000 1.227 250 Q HN 0.502 nan 8.270 nan 0.000 0.488 251 V N 4.591 124.524 119.914 0.032 0.000 2.304 251 V HA 0.518 4.638 4.120 -0.000 0.000 0.269 251 V C 0.977 177.086 176.094 0.025 0.000 1.036 251 V CA 0.635 62.952 62.300 0.029 0.000 0.840 251 V CB 0.117 31.960 31.823 0.033 0.000 1.036 251 V HN 1.074 nan 8.190 nan 0.000 0.466 252 G N 5.343 114.156 108.800 0.020 0.000 2.609 252 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.288 252 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.288 252 G C 0.705 175.614 174.900 0.014 0.000 1.211 252 G CA 0.572 45.682 45.100 0.017 0.000 0.963 252 G HN 0.543 nan 8.290 nan 0.000 0.541 253 N N 1.114 119.823 118.700 0.015 0.000 2.220 253 N HA 0.129 4.869 4.740 -0.000 0.000 0.195 253 N C 0.166 175.686 175.510 0.016 0.000 1.123 253 N CA 0.761 53.819 53.050 0.012 0.000 0.874 253 N CB 0.613 39.106 38.487 0.011 0.000 0.995 253 N HN 0.504 nan 8.380 nan 0.000 0.498 254 T N 2.101 116.667 114.554 0.021 0.000 2.779 254 T HA 0.261 4.611 4.350 -0.000 0.000 0.296 254 T C 0.419 175.137 174.700 0.031 0.000 0.938 254 T CA 0.015 62.130 62.100 0.026 0.000 1.119 254 T CB 0.902 69.788 68.868 0.030 0.000 0.891 254 T HN -0.019 nan 8.240 nan 0.000 0.526 255 R N 2.543 123.063 120.500 0.033 0.000 2.387 255 R HA 0.623 4.963 4.340 -0.000 0.000 0.314 255 R C 0.430 176.764 176.300 0.057 0.000 0.958 255 R CA -0.640 55.486 56.100 0.045 0.000 0.846 255 R CB 1.477 31.796 30.300 0.033 0.000 1.147 255 R HN 0.830 nan 8.270 nan 0.000 0.447 256 T N -0.882 113.716 114.554 0.073 0.000 2.618 256 T HA 0.641 4.991 4.350 -0.000 0.000 0.286 256 T C -0.396 174.353 174.700 0.082 0.000 1.027 256 T CA -0.754 61.386 62.100 0.068 0.000 1.063 256 T CB 1.135 70.032 68.868 0.048 0.000 1.440 256 T HN 0.343 nan 8.240 nan 0.000 0.505 257 I N 0.565 121.159 120.570 0.039 0.000 2.548 257 I HA 0.613 4.783 4.170 -0.000 0.000 0.287 257 I C -0.725 175.388 176.117 -0.008 0.000 1.103 257 I CA -1.154 60.138 61.300 -0.013 0.000 1.049 257 I CB 1.941 39.896 38.000 -0.076 0.000 1.232 257 I HN 1.028 nan 8.210 nan 0.000 0.429 258 A N 5.564 128.377 122.820 -0.012 0.000 2.330 258 A HA 0.909 5.229 4.320 -0.000 0.000 0.327 258 A C -0.498 177.080 177.584 -0.011 0.000 1.155 258 A CA -0.439 51.602 52.037 0.008 0.000 0.803 258 A CB 1.288 20.298 19.000 0.016 0.000 1.208 258 A HN 0.952 nan 8.150 nan 0.000 0.477 259 C N 1.032 120.339 119.300 0.011 0.000 3.332 259 C HA 0.830 5.290 4.460 -0.000 0.000 0.329 259 C C -0.504 174.466 174.990 -0.035 0.000 1.434 259 C CA -0.797 58.196 59.018 -0.041 0.000 1.314 259 C CB 0.872 28.551 27.740 -0.102 0.000 1.664 259 C HN 1.139 nan 8.230 nan 0.000 0.457 260 Q N 0.337 120.084 119.800 -0.088 0.000 2.237 260 Q HA 0.471 4.811 4.340 -0.000 0.000 0.219 260 Q C -1.060 174.808 176.000 -0.219 0.000 0.999 260 Q CA -0.427 55.354 55.803 -0.038 0.000 0.959 260 Q CB 0.594 29.329 28.738 -0.006 0.000 1.173 260 Q HN 0.753 nan 8.270 nan 0.000 0.527 261 Y N 2.463 122.658 120.300 -0.175 0.000 2.465 261 Y HA 0.139 4.689 4.550 -0.000 0.000 0.331 261 Y C -2.028 173.656 175.900 -0.359 0.000 1.102 261 Y CA -1.881 56.063 58.100 -0.260 0.000 1.358 261 Y CB 0.689 39.161 38.460 0.019 0.000 1.213 261 Y HN 0.499 nan 8.280 nan 0.000 0.525 262 P HA -0.037 nan 4.420 nan 0.000 0.265 262 P C -0.406 176.785 177.300 -0.183 0.000 1.193 262 P CA 0.383 63.163 63.100 -0.533 0.000 0.765 262 P CB 0.902 31.917 31.700 -1.141 0.000 0.823 263 L N 2.027 123.155 121.223 -0.159 0.000 2.476 263 L HA 0.010 4.350 4.340 -0.000 0.000 0.255 263 L C 2.433 179.260 176.870 -0.072 0.000 1.218 263 L CA -0.169 54.620 54.840 -0.086 0.000 0.819 263 L CB -0.096 41.904 42.059 -0.098 0.000 1.119 263 L HN 0.366 nan 8.230 nan 0.000 0.485 264 Q N 0.982 120.769 119.800 -0.022 0.000 2.077 264 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 264 Q C 1.984 177.989 176.000 0.008 0.000 0.989 264 Q CA 2.495 58.308 55.803 0.016 0.000 0.853 264 Q CB -0.301 28.456 28.738 0.031 0.000 0.907 264 Q HN 0.763 nan 8.270 nan 0.000 0.418 265 S N -1.025 114.669 115.700 -0.011 0.000 2.515 265 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 265 S C 1.371 175.955 174.600 -0.026 0.000 0.987 265 S CA 0.891 59.088 58.200 -0.005 0.000 0.936 265 S CB -0.145 63.048 63.200 -0.012 0.000 0.766 265 S HN 0.571 nan 8.310 nan 0.000 0.528 266 Q N 0.253 120.007 119.800 -0.076 0.000 2.282 266 Q HA 0.387 4.727 4.340 -0.000 0.000 0.206 266 Q C 1.574 177.481 176.000 -0.154 0.000 0.878 266 Q CA -0.160 55.579 55.803 -0.107 0.000 0.944 266 Q CB -0.166 28.484 28.738 -0.147 0.000 1.100 266 Q HN 0.472 nan 8.270 nan 0.000 0.509 267 L N 0.972 122.092 121.223 -0.173 0.000 2.013 267 L HA -0.285 4.054 4.340 -0.000 0.000 0.212 267 L C 2.492 179.287 176.870 -0.124 0.000 1.073 267 L CA 1.834 56.488 54.840 -0.310 0.000 0.753 267 L CB -0.391 41.489 42.059 -0.298 0.000 0.890 267 L HN 0.368 nan 8.230 nan 0.000 0.432 268 E N -0.408 119.836 120.200 0.074 0.000 2.058 268 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 268 E C 2.339 178.985 176.600 0.078 0.000 0.997 268 E CA 1.580 58.080 56.400 0.167 0.000 0.801 268 E CB -0.039 29.753 29.700 0.153 0.000 0.746 268 E HN 0.305 nan 8.360 nan 0.000 0.450 269 S N -0.698 115.008 115.700 0.009 0.000 2.368 269 S HA -0.255 4.215 4.470 -0.000 0.000 0.225 269 S C 1.934 176.492 174.600 -0.070 0.000 1.030 269 S CA 1.709 59.896 58.200 -0.022 0.000 0.999 269 S CB -0.496 62.682 63.200 -0.035 0.000 0.844 269 S HN 0.523 nan 8.310 nan 0.000 0.459 270 H N 0.067 118.978 119.070 -0.265 0.000 2.290 270 H HA -0.062 4.494 4.556 -0.000 0.000 0.298 270 H C 1.620 176.712 175.328 -0.393 0.000 1.087 270 H CA 2.424 58.214 56.048 -0.429 0.000 1.291 270 H CB -0.684 28.640 29.762 -0.730 0.000 1.369 270 H HN 0.486 nan 8.280 nan 0.000 0.492 271 F N 0.132 119.923 119.950 -0.265 0.000 2.269 271 F HA -0.064 4.463 4.527 -0.000 0.000 0.301 271 F C 2.669 178.372 175.800 -0.163 0.000 1.082 271 F CA 1.250 59.108 58.000 -0.237 0.000 1.360 271 F CB -0.396 38.525 39.000 -0.133 0.000 1.041 271 F HN 0.132 nan 8.300 nan 0.000 0.512 272 R N 0.836 121.359 120.500 0.037 0.000 2.075 272 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 272 R C 2.194 178.468 176.300 -0.043 0.000 1.126 272 R CA 1.770 57.877 56.100 0.013 0.000 0.963 272 R CB -0.875 29.431 30.300 0.010 0.000 0.858 272 R HN 0.380 nan 8.270 nan 0.000 0.435 273 M N -0.282 119.249 119.600 -0.116 0.000 2.108 273 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 273 M C 1.626 177.841 176.300 -0.142 0.000 1.066 273 M CA 1.770 56.984 55.300 -0.143 0.000 1.107 273 M CB -0.132 32.338 32.600 -0.215 0.000 1.356 273 M HN 0.262 nan 8.290 nan 0.000 0.406 274 L N 0.229 121.332 121.223 -0.200 0.000 1.994 274 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 274 L C 2.873 179.731 176.870 -0.019 0.000 1.071 274 L CA 1.412 56.177 54.840 -0.125 0.000 0.745 274 L CB -1.162 40.822 42.059 -0.124 0.000 0.892 274 L HN 0.473 nan 8.230 nan 0.000 0.431 275 A N 0.202 123.032 122.820 0.016 0.000 1.845 275 A HA -0.236 4.084 4.320 -0.000 0.000 0.215 275 A C 2.107 179.699 177.584 0.013 0.000 1.195 275 A CA 1.829 53.890 52.037 0.041 0.000 0.616 275 A CB -0.643 18.388 19.000 0.052 0.000 0.832 275 A HN 0.473 nan 8.150 nan 0.000 0.443 276 E N -0.582 119.617 120.200 -0.003 0.000 2.160 276 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 276 E C 1.566 178.150 176.600 -0.027 0.000 0.991 276 E CA 1.252 57.645 56.400 -0.012 0.000 0.810 276 E CB -0.272 29.425 29.700 -0.005 0.000 0.742 276 E HN 0.696 nan 8.360 nan 0.000 0.466 277 N N 0.658 119.342 118.700 -0.027 0.000 2.461 277 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 277 N C -0.224 175.242 175.510 -0.072 0.000 1.134 277 N CA 0.124 53.158 53.050 -0.028 0.000 0.878 277 N CB 0.144 38.623 38.487 -0.013 0.000 0.972 277 N HN -0.159 nan 8.380 nan 0.000 0.456 278 R N -0.533 119.916 120.500 -0.086 0.000 3.610 278 R HA -0.145 4.195 4.340 -0.000 0.000 0.274 278 R C -0.814 175.473 176.300 -0.021 0.000 1.123 278 R CA 0.923 56.926 56.100 -0.162 0.000 0.747 278 R CB -3.229 26.702 30.300 -0.615 0.000 1.149 278 R HN 0.202 nan 8.270 nan 0.000 0.471 279 T N 1.671 116.246 114.554 0.034 0.000 2.525 279 T HA -0.078 4.272 4.350 -0.000 0.000 0.239 279 T C -0.773 174.005 174.700 0.130 0.000 1.047 279 T CA 0.021 62.158 62.100 0.061 0.000 1.215 279 T CB 0.509 69.402 68.868 0.042 0.000 1.025 279 T HN 0.233 nan 8.240 nan 0.000 0.487 280 P HA 0.104 nan 4.420 nan 0.000 0.221 280 P C 0.387 177.747 177.300 0.101 0.000 1.150 280 P CA 0.677 63.867 63.100 0.150 0.000 0.800 280 P CB 0.483 32.255 31.700 0.120 0.000 0.787 281 V N -0.418 119.539 119.914 0.072 0.000 2.966 281 V HA 0.399 4.519 4.120 -0.000 0.000 0.288 281 V C -2.133 173.977 176.094 0.028 0.000 1.380 281 V CA -1.025 61.305 62.300 0.051 0.000 0.966 281 V CB 2.234 34.083 31.823 0.043 0.000 1.115 281 V HN -0.139 nan 8.190 nan 0.000 0.436 282 L N 6.679 127.907 121.223 0.007 0.000 2.318 282 L HA 0.959 5.299 4.340 -0.000 0.000 0.277 282 L C 0.063 176.871 176.870 -0.104 0.000 1.008 282 L CA 0.144 54.965 54.840 -0.033 0.000 0.846 282 L CB 1.142 43.186 42.059 -0.024 0.000 1.220 282 L HN 0.955 nan 8.230 nan 0.000 0.423 283 A N 5.242 128.000 122.820 -0.104 0.000 2.260 283 A HA 0.698 5.018 4.320 -0.000 0.000 0.308 283 A C -0.821 176.596 177.584 -0.279 0.000 1.254 283 A CA -0.474 51.486 52.037 -0.129 0.000 0.874 283 A CB 0.733 19.706 19.000 -0.046 0.000 1.153 283 A HN 0.509 nan 8.150 nan 0.000 0.527 284 V N 4.862 124.559 119.914 -0.362 0.000 2.334 284 V HA 0.204 4.324 4.120 -0.000 0.000 0.281 284 V C 0.429 176.450 176.094 -0.121 0.000 1.016 284 V CA -0.060 61.924 62.300 -0.527 0.000 0.832 284 V CB 1.033 32.319 31.823 -0.896 0.000 0.999 284 V HN 0.844 nan 8.190 nan 0.000 0.439 285 L N 3.939 125.076 121.223 -0.143 0.000 2.791 285 L HA 0.493 4.833 4.340 -0.000 0.000 0.239 285 L C 1.074 177.934 176.870 -0.017 0.000 1.203 285 L CA 0.028 54.833 54.840 -0.058 0.000 1.002 285 L CB 0.103 41.988 42.059 -0.291 0.000 1.295 285 L HN 0.666 nan 8.230 nan 0.000 0.504 286 A N 0.512 123.403 122.820 0.118 0.000 2.331 286 A HA 0.514 4.834 4.320 -0.000 0.000 0.283 286 A C 0.676 178.445 177.584 0.308 0.000 1.142 286 A CA -0.306 51.846 52.037 0.191 0.000 0.812 286 A CB 0.574 19.766 19.000 0.321 0.000 1.074 286 A HN 0.338 nan 8.150 nan 0.000 0.497 287 S N 2.065 117.900 115.700 0.225 0.000 2.593 287 S HA 0.194 4.664 4.470 -0.000 0.000 0.269 287 S C 1.059 175.813 174.600 0.257 0.000 1.334 287 S CA 0.160 58.503 58.200 0.238 0.000 1.015 287 S CB 0.986 64.289 63.200 0.172 0.000 0.912 287 S HN 0.673 nan 8.310 nan 0.000 0.541 288 S N 2.149 117.990 115.700 0.235 0.000 2.382 288 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 288 S C 2.180 176.850 174.600 0.117 0.000 1.027 288 S CA 1.469 59.788 58.200 0.198 0.000 0.991 288 S CB -0.744 62.549 63.200 0.155 0.000 0.823 288 S HN 0.775 nan 8.310 nan 0.000 0.469 289 S N 1.704 117.468 115.700 0.107 0.000 2.359 289 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 289 S C 1.868 176.515 174.600 0.079 0.000 1.035 289 S CA 1.326 59.571 58.200 0.075 0.000 1.018 289 S CB -0.403 62.849 63.200 0.086 0.000 0.876 289 S HN 0.572 nan 8.310 nan 0.000 0.448 290 E N 0.622 120.915 120.200 0.154 0.000 2.058 290 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 290 E C 2.062 178.734 176.600 0.121 0.000 0.997 290 E CA 1.213 57.764 56.400 0.253 0.000 0.801 290 E CB -0.238 29.598 29.700 0.226 0.000 0.746 290 E HN 0.362 nan 8.360 nan 0.000 0.450 291 I N 1.049 121.637 120.570 0.030 0.000 2.208 291 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 291 I C 2.482 178.562 176.117 -0.062 0.000 1.097 291 I CA 1.255 62.512 61.300 -0.071 0.000 1.363 291 I CB -1.524 36.441 38.000 -0.059 0.000 1.051 291 I HN 0.042 nan 8.210 nan 0.000 0.413 292 A N 0.623 123.421 122.820 -0.038 0.000 1.972 292 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 292 A C 1.465 178.985 177.584 -0.107 0.000 1.169 292 A CA 0.892 52.895 52.037 -0.056 0.000 0.635 292 A CB -0.754 18.227 19.000 -0.033 0.000 0.810 292 A HN 0.432 nan 8.150 nan 0.000 0.446 293 N N 1.167 119.764 118.700 -0.171 0.000 2.434 293 N HA 0.016 4.756 4.740 -0.000 0.000 0.273 293 N C 0.538 175.870 175.510 -0.296 0.000 1.210 293 N CA -0.038 52.803 53.050 -0.349 0.000 0.992 293 N CB 0.402 38.425 38.487 -0.773 0.000 1.355 293 N HN 0.291 nan 8.380 nan 0.000 0.495 294 Q N 1.883 121.573 119.800 -0.184 0.000 2.368 294 Q HA -0.160 4.180 4.340 -0.000 0.000 0.210 294 Q C 1.426 177.365 176.000 -0.102 0.000 0.982 294 Q CA 0.729 56.465 55.803 -0.111 0.000 0.884 294 Q CB -0.063 28.629 28.738 -0.076 0.000 0.933 294 Q HN 0.590 nan 8.270 nan 0.000 0.460 295 R N -0.460 119.926 120.500 -0.192 0.000 2.189 295 R HA -0.063 4.277 4.340 -0.000 0.000 0.223 295 R C 0.912 177.270 176.300 0.097 0.000 1.092 295 R CA 0.584 56.618 56.100 -0.109 0.000 0.989 295 R CB 0.134 30.310 30.300 -0.205 0.000 0.876 295 R HN 0.094 nan 8.270 nan 0.000 0.457 296 F N -0.144 119.770 119.950 -0.061 0.000 2.765 296 F HA 0.314 4.841 4.527 -0.000 0.000 0.302 296 F C 1.459 177.182 175.800 -0.127 0.000 1.111 296 F CA 0.148 58.097 58.000 -0.084 0.000 1.359 296 F CB -0.318 38.632 39.000 -0.084 0.000 1.097 296 F HN 0.127 nan 8.300 nan 0.000 0.577 297 G N 1.687 110.523 108.800 0.060 0.000 2.395 297 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.300 297 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.300 297 G C 0.146 175.016 174.900 -0.051 0.000 0.998 297 G CA 0.103 45.199 45.100 -0.007 0.000 1.046 297 G HN 0.321 nan 8.290 nan 0.000 0.513 298 M N 1.677 121.210 119.600 -0.112 0.000 2.131 298 M HA 0.255 4.735 4.480 -0.000 0.000 0.345 298 M C -2.056 174.163 176.300 -0.134 0.000 1.060 298 M CA -1.819 53.269 55.300 -0.353 0.000 1.011 298 M CB 1.747 33.891 32.600 -0.761 0.000 1.328 298 M HN 0.016 nan 8.290 nan 0.000 0.396 299 P HA -0.065 nan 4.420 nan 0.000 0.264 299 P C -0.538 176.926 177.300 0.273 0.000 1.193 299 P CA 0.184 63.418 63.100 0.223 0.000 0.763 299 P CB 0.620 32.474 31.700 0.256 0.000 0.810 300 D N 2.927 123.370 120.400 0.072 0.000 2.767 300 D HA -0.063 4.577 4.640 -0.000 0.000 0.231 300 D C 1.163 177.392 176.300 -0.119 0.000 1.105 300 D CA -0.390 53.522 54.000 -0.147 0.000 1.024 300 D CB -0.907 39.800 40.800 -0.156 0.000 1.123 300 D HN 0.349 nan 8.370 nan 0.000 0.470 301 Y N 0.168 120.456 120.300 -0.021 0.000 2.509 301 Y HA -0.034 4.516 4.550 -0.000 0.000 0.293 301 Y C 1.064 177.076 175.900 0.188 0.000 1.133 301 Y CA 0.570 58.747 58.100 0.129 0.000 1.283 301 Y CB -0.875 37.629 38.460 0.073 0.000 1.001 301 Y HN 0.150 nan 8.280 nan 0.000 0.555 302 F N -0.961 118.735 119.950 -0.423 0.000 2.704 302 F HA 0.486 5.013 4.527 -0.000 0.000 0.304 302 F C 1.568 177.116 175.800 -0.420 0.000 1.094 302 F CA -0.672 57.122 58.000 -0.344 0.000 1.275 302 F CB -0.196 38.445 39.000 -0.598 0.000 1.073 302 F HN -0.239 nan 8.300 nan 0.000 0.586 303 R N 1.108 121.179 120.500 -0.715 0.000 2.290 303 R HA 0.192 4.532 4.340 -0.000 0.000 0.197 303 R C 0.175 176.413 176.300 -0.104 0.000 0.913 303 R CA 0.248 56.036 56.100 -0.521 0.000 1.040 303 R CB 0.138 30.123 30.300 -0.525 0.000 0.992 303 R HN 0.513 nan 8.270 nan 0.000 0.500 304 Q N -0.268 119.496 119.800 -0.061 0.000 2.456 304 Q HA 0.385 4.725 4.340 -0.000 0.000 0.284 304 Q C -1.259 174.798 176.000 0.095 0.000 1.061 304 Q CA -0.746 55.080 55.803 0.038 0.000 0.799 304 Q CB 1.838 30.590 28.738 0.022 0.000 1.445 304 Q HN -0.207 nan 8.270 nan 0.000 0.411 305 S N -0.152 115.598 115.700 0.083 0.000 2.585 305 S HA 0.753 5.223 4.470 -0.000 0.000 0.273 305 S C -0.030 174.610 174.600 0.067 0.000 1.339 305 S CA 0.316 58.564 58.200 0.079 0.000 1.028 305 S CB 0.984 64.208 63.200 0.040 0.000 0.906 305 S HN 0.774 nan 8.310 nan 0.000 0.528 306 G N 0.214 109.037 108.800 0.038 0.000 2.623 306 G HA2 0.566 4.526 3.960 -0.000 0.000 0.290 306 G HA3 0.566 4.526 3.960 -0.000 0.000 0.290 306 G C -1.623 172.979 174.900 -0.497 0.000 1.437 306 G CA -0.632 44.345 45.100 -0.204 0.000 0.798 306 G HN 0.549 nan 8.290 nan 0.000 0.488 307 T N 1.103 115.163 114.554 -0.822 0.000 2.864 307 T HA 0.527 4.877 4.350 -0.000 0.000 0.299 307 T C -1.573 172.696 174.700 -0.718 0.000 1.011 307 T CA -0.127 61.629 62.100 -0.573 0.000 0.975 307 T CB 0.452 69.158 68.868 -0.270 0.000 0.962 307 T HN 0.372 nan 8.240 nan 0.000 0.448 308 Y N 1.521 121.826 120.300 0.009 0.000 2.326 308 Y HA 0.604 5.154 4.550 -0.000 0.000 0.331 308 Y C 1.143 177.067 175.900 0.041 0.000 0.962 308 Y CA -0.634 57.500 58.100 0.058 0.000 1.167 308 Y CB 1.211 39.761 38.460 0.151 0.000 1.148 308 Y HN 0.954 nan 8.280 nan 0.000 0.463 309 G N 1.745 110.620 108.800 0.126 0.000 2.574 309 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.286 309 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.286 309 G C 0.987 175.917 174.900 0.050 0.000 1.212 309 G CA 0.525 45.676 45.100 0.084 0.000 0.979 309 G HN 1.171 nan 8.290 nan 0.000 0.557 310 S N -0.259 115.470 115.700 0.049 0.000 2.605 310 S HA 0.518 4.988 4.470 -0.000 0.000 0.217 310 S C 0.854 175.470 174.600 0.028 0.000 0.958 310 S CA 0.478 58.694 58.200 0.027 0.000 0.919 310 S CB -0.035 63.179 63.200 0.024 0.000 0.780 310 S HN 0.673 nan 8.310 nan 0.000 0.507 311 I N 2.951 123.552 120.570 0.052 0.000 2.359 311 I HA 0.345 4.515 4.170 -0.000 0.000 0.294 311 I C -0.019 176.105 176.117 0.011 0.000 0.987 311 I CA -0.479 60.844 61.300 0.038 0.000 1.225 311 I CB 1.845 39.889 38.000 0.074 0.000 1.366 311 I HN 0.162 nan 8.210 nan 0.000 0.466 312 T N 3.181 117.712 114.554 -0.039 0.000 2.792 312 T HA 0.679 5.029 4.350 -0.000 0.000 0.280 312 T C -0.574 174.066 174.700 -0.100 0.000 0.990 312 T CA -0.729 61.330 62.100 -0.068 0.000 0.960 312 T CB 1.562 70.397 68.868 -0.054 0.000 0.939 312 T HN 0.191 nan 8.240 nan 0.000 0.439 313 V N 3.047 122.897 119.914 -0.107 0.000 2.459 313 V HA 0.527 4.647 4.120 -0.000 0.000 0.295 313 V C 0.091 176.175 176.094 -0.016 0.000 1.029 313 V CA -0.797 61.422 62.300 -0.134 0.000 0.874 313 V CB 1.497 33.139 31.823 -0.303 0.000 0.985 313 V HN 1.038 nan 8.190 nan 0.000 0.438 314 E N 2.786 122.991 120.200 0.009 0.000 2.129 314 E HA 0.465 4.815 4.350 -0.000 0.000 0.268 314 E C -0.847 175.808 176.600 0.092 0.000 0.900 314 E CA -0.205 56.222 56.400 0.046 0.000 0.755 314 E CB 1.480 31.202 29.700 0.035 0.000 1.117 314 E HN 0.668 nan 8.360 nan 0.000 0.410 315 S N 4.426 120.197 115.700 0.117 0.000 2.462 315 S HA 0.419 4.889 4.470 -0.000 0.000 0.294 315 S C -0.849 173.863 174.600 0.185 0.000 1.144 315 S CA -0.698 57.605 58.200 0.172 0.000 1.088 315 S CB 0.779 64.080 63.200 0.168 0.000 1.009 315 S HN 0.538 nan 8.310 nan 0.000 0.484 316 K N 4.527 125.064 120.400 0.228 0.000 2.427 316 K HA 0.474 4.794 4.320 -0.000 0.000 0.252 316 K C -0.865 175.852 176.600 0.195 0.000 0.931 316 K CA -0.647 55.747 56.287 0.177 0.000 0.793 316 K CB 1.357 33.922 32.500 0.109 0.000 1.211 316 K HN 0.671 nan 8.250 nan 0.000 0.426 317 M N 3.071 122.721 119.600 0.084 0.000 2.235 317 M HA 0.181 4.661 4.480 -0.000 0.000 0.351 317 M C 0.425 176.656 176.300 -0.114 0.000 1.178 317 M CA -0.028 55.191 55.300 -0.135 0.000 1.143 317 M CB 1.520 34.031 32.600 -0.148 0.000 1.530 317 M HN 0.953 nan 8.290 nan 0.000 0.461 318 T N -1.256 113.186 114.554 -0.187 0.000 2.405 318 T HA 0.346 4.696 4.350 -0.000 0.000 0.197 318 T C -0.015 174.619 174.700 -0.110 0.000 0.784 318 T CA -0.909 61.133 62.100 -0.096 0.000 1.262 318 T CB 0.201 69.042 68.868 -0.045 0.000 2.105 318 T HN 0.665 nan 8.240 nan 0.000 0.474 319 Q N 0.959 120.715 119.800 -0.074 0.000 2.500 319 Q HA 0.395 4.735 4.340 -0.000 0.000 0.215 319 Q C -1.008 174.948 176.000 -0.074 0.000 1.062 319 Q CA -0.367 55.400 55.803 -0.060 0.000 0.996 319 Q CB 0.495 29.214 28.738 -0.031 0.000 1.239 319 Q HN 0.719 nan 8.270 nan 0.000 0.578 320 Q N 0.169 119.939 119.800 -0.050 0.000 2.285 320 Q HA 0.569 4.909 4.340 -0.000 0.000 0.269 320 Q C -1.540 174.447 176.000 -0.021 0.000 1.030 320 Q CA -0.646 55.133 55.803 -0.040 0.000 0.788 320 Q CB 2.691 31.404 28.738 -0.041 0.000 1.266 320 Q HN 0.475 nan 8.270 nan 0.000 0.438 321 V N 1.098 121.005 119.914 -0.012 0.000 2.588 321 V HA 0.627 4.747 4.120 -0.000 0.000 0.304 321 V C 0.219 176.308 176.094 -0.008 0.000 1.042 321 V CA -0.800 61.495 62.300 -0.008 0.000 0.877 321 V CB 1.949 33.770 31.823 -0.002 0.000 0.996 321 V HN 0.865 nan 8.190 nan 0.000 0.425 322 G N 3.096 111.889 108.800 -0.012 0.000 2.390 322 G HA2 0.515 4.475 3.960 -0.000 0.000 0.270 322 G HA3 0.515 4.475 3.960 -0.000 0.000 0.270 322 G C 0.226 175.115 174.900 -0.018 0.000 1.211 322 G CA -0.361 44.729 45.100 -0.015 0.000 0.842 322 G HN 0.739 nan 8.290 nan 0.000 0.519 323 L N 1.856 123.064 121.223 -0.025 0.000 2.728 323 L HA 0.374 4.714 4.340 -0.000 0.000 0.238 323 L C 1.273 178.114 176.870 -0.048 0.000 1.143 323 L CA 0.456 55.276 54.840 -0.033 0.000 0.937 323 L CB -0.499 41.539 42.059 -0.034 0.000 1.225 323 L HN 0.935 nan 8.230 nan 0.000 0.507 324 G N -0.362 108.411 108.800 -0.045 0.000 2.619 324 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 324 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 324 G C -0.275 174.587 174.900 -0.063 0.000 1.256 324 G CA -0.602 44.467 45.100 -0.051 0.000 0.826 324 G HN 0.173 nan 8.290 nan 0.000 0.619 325 D N -1.089 119.276 120.400 -0.058 0.000 2.882 325 D HA -0.034 4.606 4.640 -0.000 0.000 0.229 325 D C 1.972 178.240 176.300 -0.053 0.000 1.167 325 D CA 3.540 57.503 54.000 -0.062 0.000 0.759 325 D CB -1.273 39.474 40.800 -0.088 0.000 1.088 325 D HN 2.468 nan 8.370 nan 0.000 0.425 326 G N -1.335 107.441 108.800 -0.041 0.000 2.184 326 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.264 326 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.264 326 G C 0.326 175.209 174.900 -0.029 0.000 0.975 326 G CA 0.270 45.352 45.100 -0.029 0.000 0.642 326 G HN 0.492 nan 8.290 nan 0.000 0.536 327 I N 1.396 121.939 120.570 -0.045 0.000 2.496 327 I HA 0.391 4.561 4.170 -0.000 0.000 0.285 327 I C 0.659 176.762 176.117 -0.022 0.000 1.080 327 I CA 0.060 61.336 61.300 -0.040 0.000 1.404 327 I CB 0.834 38.784 38.000 -0.084 0.000 1.403 327 I HN 0.019 nan 8.210 nan 0.000 0.539 328 M N 5.203 124.797 119.600 -0.009 0.000 2.383 328 M HA 0.492 4.972 4.480 -0.000 0.000 0.325 328 M C -0.221 176.073 176.300 -0.010 0.000 1.092 328 M CA -0.703 54.590 55.300 -0.011 0.000 0.961 328 M CB 1.864 34.456 32.600 -0.013 0.000 1.672 328 M HN 0.605 nan 8.290 nan 0.000 0.438 329 A N 2.907 125.727 122.820 0.000 0.000 2.256 329 A HA 0.546 4.866 4.320 -0.000 0.000 0.317 329 A C -0.700 176.896 177.584 0.021 0.000 1.318 329 A CA -0.639 51.410 52.037 0.019 0.000 0.894 329 A CB 0.228 19.245 19.000 0.029 0.000 1.165 329 A HN 0.736 nan 8.150 nan 0.000 0.525 330 D N 3.313 123.745 120.400 0.054 0.000 2.280 330 D HA 0.422 5.062 4.640 -0.000 0.000 0.236 330 D C -0.289 176.097 176.300 0.144 0.000 1.082 330 D CA 0.315 54.359 54.000 0.074 0.000 0.834 330 D CB 1.470 42.383 40.800 0.189 0.000 1.100 330 D HN 0.519 nan 8.370 nan 0.000 0.486 331 M N 2.206 121.775 119.600 -0.051 0.000 2.404 331 M HA 0.413 4.893 4.480 -0.000 0.000 0.338 331 M C -1.074 175.127 176.300 -0.164 0.000 1.150 331 M CA -0.672 54.640 55.300 0.021 0.000 1.016 331 M CB 1.453 34.063 32.600 0.017 0.000 1.672 331 M HN 0.282 nan 8.290 nan 0.000 0.448 332 Y N -0.735 119.625 120.300 0.100 0.000 2.669 332 Y HA 0.584 5.134 4.550 -0.000 0.000 0.335 332 Y C -0.155 175.799 175.900 0.090 0.000 1.116 332 Y CA -1.116 57.052 58.100 0.113 0.000 1.081 332 Y CB 1.945 40.513 38.460 0.178 0.000 1.297 332 Y HN 0.433 nan 8.280 nan 0.000 0.484 333 T N 2.730 117.449 114.554 0.275 0.000 2.864 333 T HA 0.496 4.846 4.350 -0.000 0.000 0.299 333 T C -0.914 173.899 174.700 0.189 0.000 1.011 333 T CA -0.544 61.663 62.100 0.179 0.000 0.975 333 T CB 0.203 69.139 68.868 0.113 0.000 0.962 333 T HN 0.316 nan 8.240 nan 0.000 0.448 334 L N 3.370 124.705 121.223 0.185 0.000 2.265 334 L HA 0.433 4.773 4.340 -0.000 0.000 0.288 334 L C 0.309 177.260 176.870 0.134 0.000 1.058 334 L CA -0.479 54.476 54.840 0.191 0.000 0.809 334 L CB 1.118 43.339 42.059 0.270 0.000 1.179 334 L HN 0.568 nan 8.230 nan 0.000 0.429 335 T N 4.673 119.283 114.554 0.093 0.000 2.801 335 T HA 0.408 4.758 4.350 -0.000 0.000 0.306 335 T C 0.116 174.826 174.700 0.016 0.000 1.020 335 T CA -0.441 61.693 62.100 0.057 0.000 0.948 335 T CB 0.418 69.313 68.868 0.045 0.000 0.962 335 T HN 0.179 nan 8.240 nan 0.000 0.465 336 I N 4.353 124.937 120.570 0.023 0.000 2.308 336 I HA 0.325 4.495 4.170 -0.000 0.000 0.293 336 I C 0.751 176.865 176.117 -0.004 0.000 1.078 336 I CA -0.219 61.070 61.300 -0.018 0.000 1.292 336 I CB -0.297 37.725 38.000 0.038 0.000 1.423 336 I HN 0.388 nan 8.210 nan 0.000 0.493 337 R N 4.779 125.264 120.500 -0.025 0.000 2.664 337 R HA 0.689 5.029 4.340 -0.000 0.000 0.286 337 R C -0.405 175.892 176.300 -0.006 0.000 0.967 337 R CA -0.775 55.321 56.100 -0.007 0.000 0.933 337 R CB 2.507 32.802 30.300 -0.009 0.000 1.146 337 R HN 0.609 nan 8.270 nan 0.000 0.468 338 E N 1.413 121.616 120.200 0.006 0.000 2.415 338 E HA 0.243 4.593 4.350 -0.000 0.000 0.302 338 E C -1.498 175.109 176.600 0.012 0.000 0.907 338 E CA -0.546 55.860 56.400 0.010 0.000 0.798 338 E CB 1.476 31.188 29.700 0.019 0.000 1.315 338 E HN 0.781 nan 8.360 nan 0.000 0.396 339 A N 2.846 125.671 122.820 0.009 0.000 2.583 339 A HA 0.352 4.672 4.320 -0.000 0.000 0.249 339 A C 1.401 178.992 177.584 0.011 0.000 1.035 339 A CA 1.518 53.560 52.037 0.008 0.000 0.777 339 A CB -0.750 18.254 19.000 0.006 0.000 0.942 339 A HN 1.520 nan 8.150 nan 0.000 0.516 340 G N 1.270 110.076 108.800 0.011 0.000 2.225 340 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.254 340 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.254 340 G C 0.237 175.145 174.900 0.014 0.000 0.988 340 G CA 0.597 45.704 45.100 0.012 0.000 0.625 340 G HN 0.927 nan 8.290 nan 0.000 0.527 341 Q N 0.063 119.872 119.800 0.017 0.000 2.248 341 Q HA 0.503 4.843 4.340 -0.000 0.000 0.263 341 Q C 0.054 176.068 176.000 0.024 0.000 1.007 341 Q CA -0.722 55.094 55.803 0.020 0.000 0.877 341 Q CB 1.519 30.270 28.738 0.022 0.000 1.315 341 Q HN 0.405 nan 8.270 nan 0.000 0.454 342 K N 0.861 121.278 120.400 0.029 0.000 2.322 342 K HA 0.167 4.487 4.320 -0.000 0.000 0.283 342 K C -0.680 175.947 176.600 0.044 0.000 1.042 342 K CA -0.017 56.293 56.287 0.038 0.000 0.958 342 K CB 0.542 33.069 32.500 0.046 0.000 0.984 342 K HN 0.420 nan 8.250 nan 0.000 0.473 343 T N 5.110 119.689 114.554 0.042 0.000 2.817 343 T HA 0.155 4.505 4.350 -0.000 0.000 0.295 343 T C -0.163 174.575 174.700 0.063 0.000 0.958 343 T CA -0.071 62.054 62.100 0.042 0.000 1.157 343 T CB -0.004 68.882 68.868 0.031 0.000 0.898 343 T HN 0.320 nan 8.240 nan 0.000 0.536 344 I N 3.598 124.211 120.570 0.072 0.000 2.436 344 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 344 I C 0.390 176.565 176.117 0.097 0.000 1.010 344 I CA -0.538 60.827 61.300 0.108 0.000 1.098 344 I CB 1.924 40.003 38.000 0.131 0.000 1.266 344 I HN 0.650 nan 8.210 nan 0.000 0.434 345 S N 5.741 121.494 115.700 0.088 0.000 2.462 345 S HA 0.834 5.304 4.470 -0.000 0.000 0.294 345 S C -0.529 174.131 174.600 0.100 0.000 1.144 345 S CA -0.673 57.574 58.200 0.077 0.000 1.088 345 S CB 1.482 64.706 63.200 0.040 0.000 1.009 345 S HN 0.265 nan 8.310 nan 0.000 0.484 346 V N 3.925 123.909 119.914 0.117 0.000 2.487 346 V HA 0.464 4.584 4.120 -0.000 0.000 0.298 346 V C -2.587 173.575 176.094 0.114 0.000 1.028 346 V CA -2.195 60.179 62.300 0.123 0.000 0.860 346 V CB 1.497 33.402 31.823 0.137 0.000 0.991 346 V HN 0.732 nan 8.190 nan 0.000 0.427 347 P HA 0.284 nan 4.420 nan 0.000 0.276 347 P C -0.918 176.431 177.300 0.081 0.000 1.235 347 P CA -0.021 63.130 63.100 0.086 0.000 0.772 347 P CB 0.885 32.624 31.700 0.065 0.000 0.871 348 V N 4.825 124.803 119.914 0.106 0.000 2.540 348 V HA 0.311 4.431 4.120 -0.000 0.000 0.302 348 V C -0.075 176.078 176.094 0.099 0.000 1.035 348 V CA -0.671 61.665 62.300 0.060 0.000 0.873 348 V CB 2.328 34.179 31.823 0.047 0.000 0.992 348 V HN 0.174 nan 8.190 nan 0.000 0.428 349 V N 4.475 124.406 119.914 0.028 0.000 2.313 349 V HA 0.359 4.479 4.120 -0.000 0.000 0.278 349 V C -0.180 175.957 176.094 0.072 0.000 1.017 349 V CA -0.470 61.871 62.300 0.070 0.000 0.823 349 V CB 0.929 32.778 31.823 0.043 0.000 1.010 349 V HN 0.936 nan 8.190 nan 0.000 0.443 350 H N 4.537 123.635 119.070 0.047 0.000 2.581 350 H HA 0.528 5.084 4.556 0.000 0.000 0.308 350 H C -1.148 174.255 175.328 0.124 0.000 1.040 350 H CA -0.773 55.298 56.048 0.038 0.000 1.231 350 H CB 1.780 31.668 29.762 0.210 0.000 1.396 350 H HN 0.448 nan 8.280 nan 0.000 0.467 351 V N 6.150 126.126 119.914 0.105 0.000 2.322 351 V HA 0.091 4.211 4.120 -0.000 0.000 0.258 351 V C 1.347 177.380 176.094 -0.101 0.000 1.074 351 V CA 0.425 62.741 62.300 0.026 0.000 0.909 351 V CB 0.820 32.769 31.823 0.211 0.000 1.090 351 V HN 1.062 nan 8.190 nan 0.000 0.486 352 G N 3.963 112.536 108.800 -0.379 0.000 2.572 352 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.216 352 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.216 352 G C 0.750 175.670 174.900 0.032 0.000 1.133 352 G CA 0.293 45.235 45.100 -0.263 0.000 0.791 352 G HN 0.730 nan 8.290 nan 0.000 0.538 353 N N -0.891 117.850 118.700 0.068 0.000 2.598 353 N HA 0.052 4.792 4.740 -0.000 0.000 0.309 353 N C -1.079 174.549 175.510 0.198 0.000 1.645 353 N CA -0.890 52.228 53.050 0.114 0.000 0.936 353 N CB 0.070 38.594 38.487 0.061 0.000 1.323 353 N HN 0.167 nan 8.380 nan 0.000 0.497 354 W N 3.787 125.103 121.300 0.027 0.000 2.347 354 W HA 0.488 5.148 4.660 0.000 0.000 0.321 354 W C -2.588 173.955 176.519 0.041 0.000 0.971 354 W CA -2.745 54.617 57.345 0.028 0.000 1.508 354 W CB 0.620 30.096 29.460 0.027 0.000 1.299 354 W HN 0.053 nan 8.180 nan 0.000 0.399 355 P HA -0.106 nan 4.420 nan 0.000 0.264 355 P C 0.110 177.522 177.300 0.187 0.000 1.183 355 P CA 0.459 63.702 63.100 0.238 0.000 0.763 355 P CB 1.024 32.832 31.700 0.180 0.000 0.807 356 D N 2.695 123.133 120.400 0.063 0.000 2.472 356 D HA -0.081 4.559 4.640 -0.000 0.000 0.237 356 D C 0.625 176.930 176.300 0.008 0.000 1.141 356 D CA 0.757 54.741 54.000 -0.026 0.000 0.875 356 D CB 0.163 40.932 40.800 -0.051 0.000 1.192 356 D HN 0.384 nan 8.370 nan 0.000 0.450 357 Q N 0.032 119.816 119.800 -0.026 0.000 2.494 357 Q HA -0.198 4.142 4.340 -0.000 0.000 0.272 357 Q C -0.478 175.574 176.000 0.085 0.000 1.145 357 Q CA 1.147 56.954 55.803 0.007 0.000 0.943 357 Q CB -2.370 26.353 28.738 -0.024 0.000 1.338 357 Q HN 0.726 nan 8.270 nan 0.000 0.492 358 T N -3.826 110.845 114.554 0.195 0.000 2.883 358 T HA 0.840 5.190 4.350 -0.000 0.000 0.296 358 T C -0.778 174.187 174.700 0.442 0.000 1.117 358 T CA -0.414 61.837 62.100 0.251 0.000 1.006 358 T CB 2.497 71.504 68.868 0.232 0.000 1.191 358 T HN 0.389 nan 8.240 nan 0.000 0.508 359 A N 1.735 124.698 122.820 0.237 0.000 2.319 359 A HA 0.747 5.067 4.320 -0.000 0.000 0.310 359 A C 0.389 177.896 177.584 -0.128 0.000 1.152 359 A CA -0.747 51.392 52.037 0.172 0.000 0.783 359 A CB 0.639 19.710 19.000 0.119 0.000 1.184 359 A HN 1.642 nan 8.150 nan 0.000 0.474 360 V N 1.614 121.213 119.914 -0.526 0.000 3.264 360 V HA 0.619 4.739 4.120 -0.000 0.000 0.304 360 V C 0.865 176.768 176.094 -0.317 0.000 1.086 360 V CA -0.111 61.855 62.300 -0.557 0.000 1.090 360 V CB 0.656 31.927 31.823 -0.919 0.000 1.112 360 V HN 1.372 nan 8.190 nan 0.000 0.472 361 S N 1.559 117.119 115.700 -0.233 0.000 2.563 361 S HA 0.010 4.480 4.470 -0.000 0.000 0.269 361 S C 1.416 175.934 174.600 -0.136 0.000 1.364 361 S CA 0.199 58.310 58.200 -0.148 0.000 1.010 361 S CB 0.441 63.570 63.200 -0.119 0.000 0.877 361 S HN 1.828 nan 8.310 nan 0.000 0.549 362 S N 0.746 116.393 115.700 -0.089 0.000 2.423 362 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 362 S C 1.301 175.859 174.600 -0.069 0.000 1.014 362 S CA 1.008 59.168 58.200 -0.068 0.000 0.965 362 S CB -0.704 62.465 63.200 -0.052 0.000 0.785 362 S HN 0.792 nan 8.310 nan 0.000 0.495 363 E N 1.622 121.778 120.200 -0.074 0.000 2.047 363 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 363 E C 2.201 178.755 176.600 -0.076 0.000 0.987 363 E CA 1.072 57.433 56.400 -0.065 0.000 0.799 363 E CB -0.785 28.878 29.700 -0.061 0.000 0.752 363 E HN 0.386 nan 8.360 nan 0.000 0.449 364 V N 0.883 120.730 119.914 -0.111 0.000 2.307 364 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 364 V C 2.163 178.183 176.094 -0.125 0.000 1.045 364 V CA 2.210 64.430 62.300 -0.133 0.000 1.024 364 V CB -0.873 30.825 31.823 -0.208 0.000 0.651 364 V HN 0.338 nan 8.190 nan 0.000 0.449 365 T N -0.455 114.010 114.554 -0.148 0.000 2.699 365 T HA -0.311 4.039 4.350 -0.000 0.000 0.268 365 T C 1.955 176.644 174.700 -0.020 0.000 1.036 365 T CA 2.142 64.193 62.100 -0.081 0.000 1.147 365 T CB -0.232 68.605 68.868 -0.053 0.000 0.862 365 T HN 0.434 nan 8.240 nan 0.000 0.446 366 K N 0.840 121.223 120.400 -0.030 0.000 2.057 366 K HA 0.028 4.348 4.320 -0.000 0.000 0.206 366 K C 2.469 179.064 176.600 -0.008 0.000 1.050 366 K CA 1.163 57.442 56.287 -0.013 0.000 0.935 366 K CB -0.331 32.156 32.500 -0.022 0.000 0.715 366 K HN 0.274 nan 8.250 nan 0.000 0.439 367 A N 0.876 123.684 122.820 -0.020 0.000 1.933 367 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 367 A C 2.008 179.592 177.584 0.001 0.000 1.175 367 A CA 1.274 53.303 52.037 -0.014 0.000 0.628 367 A CB -0.589 18.395 19.000 -0.026 0.000 0.814 367 A HN 0.370 nan 8.150 nan 0.000 0.444 368 L N -0.132 121.094 121.223 0.006 0.000 1.994 368 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 368 L C 2.694 179.592 176.870 0.047 0.000 1.071 368 L CA 2.270 57.132 54.840 0.037 0.000 0.745 368 L CB -1.025 41.075 42.059 0.069 0.000 0.892 368 L HN 0.333 nan 8.230 nan 0.000 0.431 369 A N -1.418 121.429 122.820 0.046 0.000 1.908 369 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 369 A C 2.402 180.005 177.584 0.032 0.000 1.181 369 A CA 2.139 54.203 52.037 0.045 0.000 0.627 369 A CB -1.050 17.974 19.000 0.041 0.000 0.818 369 A HN 0.550 nan 8.150 nan 0.000 0.445 370 S N -0.724 114.990 115.700 0.023 0.000 2.368 370 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 370 S C 1.861 176.473 174.600 0.020 0.000 1.030 370 S CA 1.480 59.691 58.200 0.018 0.000 0.999 370 S CB -0.396 62.810 63.200 0.010 0.000 0.844 370 S HN 0.523 nan 8.310 nan 0.000 0.459 371 L N 1.758 122.994 121.223 0.022 0.000 2.027 371 L HA 0.014 4.354 4.340 -0.000 0.000 0.206 371 L C 2.159 179.047 176.870 0.030 0.000 1.074 371 L CA 1.592 56.447 54.840 0.024 0.000 0.745 371 L CB -0.779 41.296 42.059 0.026 0.000 0.898 371 L HN 0.125 nan 8.230 nan 0.000 0.433 372 V N 0.052 119.987 119.914 0.035 0.000 2.295 372 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 372 V C 2.318 178.433 176.094 0.035 0.000 1.049 372 V CA 1.993 64.315 62.300 0.036 0.000 1.024 372 V CB -0.853 30.994 31.823 0.041 0.000 0.648 372 V HN 0.459 nan 8.190 nan 0.000 0.447 373 D N -0.434 119.986 120.400 0.033 0.000 2.117 373 D HA -0.215 4.425 4.640 -0.000 0.000 0.197 373 D C 2.189 178.507 176.300 0.030 0.000 0.987 373 D CA 1.697 55.716 54.000 0.032 0.000 0.829 373 D CB -0.105 40.712 40.800 0.028 0.000 0.961 373 D HN 0.477 nan 8.370 nan 0.000 0.460 374 Q N 0.757 120.573 119.800 0.027 0.000 2.030 374 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 374 Q C 2.010 178.026 176.000 0.027 0.000 0.986 374 Q CA 2.243 58.060 55.803 0.024 0.000 0.843 374 Q CB -0.680 28.070 28.738 0.019 0.000 0.904 374 Q HN 0.116 nan 8.270 nan 0.000 0.420 375 T N 0.543 115.115 114.554 0.029 0.000 2.720 375 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 375 T C 1.756 176.481 174.700 0.041 0.000 1.037 375 T CA 1.560 63.680 62.100 0.033 0.000 1.144 375 T CB -0.728 68.162 68.868 0.036 0.000 0.864 375 T HN 0.492 nan 8.240 nan 0.000 0.444 376 A N 1.280 124.127 122.820 0.045 0.000 1.933 376 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 376 A C 2.222 179.842 177.584 0.059 0.000 1.175 376 A CA 1.888 53.959 52.037 0.057 0.000 0.628 376 A CB -0.550 18.481 19.000 0.051 0.000 0.814 376 A HN 0.442 nan 8.150 nan 0.000 0.444 377 E N -0.191 120.036 120.200 0.045 0.000 2.106 377 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 377 E C 1.993 178.617 176.600 0.040 0.000 0.984 377 E CA 1.955 58.380 56.400 0.042 0.000 0.806 377 E CB -0.522 29.197 29.700 0.031 0.000 0.750 377 E HN 0.525 nan 8.360 nan 0.000 0.458 378 T N 0.040 114.613 114.554 0.032 0.000 2.812 378 T HA -0.107 4.242 4.350 -0.000 0.000 0.264 378 T C 1.756 176.464 174.700 0.014 0.000 1.042 378 T CA 1.544 63.656 62.100 0.019 0.000 1.140 378 T CB -0.236 68.639 68.868 0.011 0.000 0.870 378 T HN 0.028 nan 8.240 nan 0.000 0.445 379 K N 1.513 121.929 120.400 0.028 0.000 2.148 379 K HA 0.070 4.390 4.320 -0.000 0.000 0.204 379 K C 2.292 178.944 176.600 0.087 0.000 1.050 379 K CA 1.047 57.342 56.287 0.014 0.000 0.942 379 K CB -0.189 32.348 32.500 0.061 0.000 0.724 379 K HN 0.153 nan 8.250 nan 0.000 0.446 380 R N 0.185 120.771 120.500 0.144 0.000 2.092 380 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 380 R C 1.859 178.246 176.300 0.144 0.000 1.119 380 R CA 1.709 57.931 56.100 0.203 0.000 0.970 380 R CB -0.393 29.983 30.300 0.126 0.000 0.864 380 R HN 0.279 nan 8.270 nan 0.000 0.440 381 N N 0.376 119.120 118.700 0.073 0.000 2.166 381 N HA -0.202 4.538 4.740 -0.000 0.000 0.186 381 N C 1.852 177.379 175.510 0.028 0.000 1.019 381 N CA 1.478 54.556 53.050 0.046 0.000 0.856 381 N CB -0.143 38.359 38.487 0.025 0.000 0.993 381 N HN 0.155 nan 8.380 nan 0.000 0.426 382 M N -0.535 119.055 119.600 -0.017 0.000 2.086 382 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 382 M C 1.119 177.383 176.300 -0.059 0.000 1.067 382 M CA 1.590 56.840 55.300 -0.083 0.000 1.116 382 M CB -0.874 31.613 32.600 -0.188 0.000 1.348 382 M HN 0.222 nan 8.290 nan 0.000 0.407 383 Y N 0.953 121.261 120.300 0.014 0.000 2.224 383 Y HA -0.179 4.371 4.550 -0.000 0.000 0.289 383 Y C 2.564 178.470 175.900 0.011 0.000 1.146 383 Y CA 1.859 59.968 58.100 0.014 0.000 1.182 383 Y CB -0.683 37.786 38.460 0.015 0.000 0.983 383 Y HN 0.415 nan 8.280 nan 0.000 0.524 384 E N -0.850 119.452 120.200 0.170 0.000 2.072 384 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 384 E C 2.384 179.024 176.600 0.066 0.000 0.985 384 E CA 1.093 57.552 56.400 0.098 0.000 0.801 384 E CB -0.164 29.579 29.700 0.072 0.000 0.750 384 E HN 0.282 nan 8.360 nan 0.000 0.452 385 S N 0.119 115.849 115.700 0.050 0.000 2.469 385 S HA -0.092 4.378 4.470 -0.000 0.000 0.238 385 S C 1.314 175.932 174.600 0.029 0.000 0.998 385 S CA 0.967 59.184 58.200 0.028 0.000 0.957 385 S CB 0.018 63.224 63.200 0.011 0.000 0.764 385 S HN 0.108 nan 8.310 nan 0.000 0.514 386 K N 0.118 120.546 120.400 0.047 0.000 2.440 386 K HA 0.262 4.582 4.320 -0.000 0.000 0.206 386 K C 0.890 177.528 176.600 0.062 0.000 1.025 386 K CA 0.314 56.630 56.287 0.048 0.000 1.135 386 K CB 0.246 32.776 32.500 0.050 0.000 0.856 386 K HN 0.355 nan 8.250 nan 0.000 0.502 387 G N 2.280 111.115 108.800 0.059 0.000 2.296 387 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.282 387 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.282 387 G C 0.124 175.059 174.900 0.058 0.000 1.014 387 G CA 0.777 45.907 45.100 0.050 0.000 0.812 387 G HN 0.369 nan 8.290 nan 0.000 0.508 388 S N -0.259 115.497 115.700 0.093 0.000 2.552 388 S HA 0.369 4.839 4.470 -0.000 0.000 0.289 388 S C 1.980 176.594 174.600 0.024 0.000 1.304 388 S CA 0.817 59.067 58.200 0.084 0.000 1.063 388 S CB 0.590 63.883 63.200 0.155 0.000 0.848 388 S HN 1.483 nan 8.310 nan 0.000 0.499 389 S N 4.416 120.117 115.700 0.002 0.000 2.453 389 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 389 S C 1.870 176.446 174.600 -0.041 0.000 1.005 389 S CA 0.581 58.772 58.200 -0.014 0.000 0.949 389 S CB -0.579 62.614 63.200 -0.012 0.000 0.774 389 S HN 0.968 nan 8.310 nan 0.000 0.510 390 A N 1.259 124.031 122.820 -0.079 0.000 2.178 390 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 390 A C 2.120 179.644 177.584 -0.101 0.000 1.157 390 A CA 1.063 53.027 52.037 -0.121 0.000 0.689 390 A CB -0.827 18.032 19.000 -0.236 0.000 0.787 390 A HN 0.458 nan 8.150 nan 0.000 0.465 391 V N -0.658 119.218 119.914 -0.062 0.000 2.515 391 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 391 V C 2.862 178.943 176.094 -0.023 0.000 1.058 391 V CA 1.831 64.114 62.300 -0.029 0.000 1.064 391 V CB -0.869 30.958 31.823 0.007 0.000 0.675 391 V HN 0.596 nan 8.190 nan 0.000 0.461 392 A N -0.967 121.838 122.820 -0.025 0.000 2.021 392 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 392 A C 1.261 178.826 177.584 -0.032 0.000 1.163 392 A CA 0.393 52.417 52.037 -0.022 0.000 0.676 392 A CB -0.222 18.767 19.000 -0.018 0.000 0.818 392 A HN 0.469 nan 8.150 nan 0.000 0.453 393 D N 0.660 121.035 120.400 -0.042 0.000 2.371 393 D HA 0.061 4.701 4.640 -0.000 0.000 0.256 393 D C -0.122 176.145 176.300 -0.055 0.000 1.193 393 D CA -0.043 53.926 54.000 -0.051 0.000 0.881 393 D CB 0.596 41.362 40.800 -0.056 0.000 1.143 393 D HN 0.186 nan 8.370 nan 0.000 0.473 394 D N 1.514 121.875 120.400 -0.064 0.000 2.312 394 D HA -0.124 4.516 4.640 -0.000 0.000 0.211 394 D C 1.612 177.858 176.300 -0.090 0.000 0.964 394 D CA 0.635 54.596 54.000 -0.066 0.000 0.877 394 D CB 0.235 40.993 40.800 -0.070 0.000 0.924 394 D HN 0.449 nan 8.370 nan 0.000 0.515 395 S N -0.548 115.073 115.700 -0.132 0.000 2.562 395 S HA 0.060 4.530 4.470 -0.000 0.000 0.221 395 S C 0.824 175.427 174.600 0.005 0.000 0.975 395 S CA -0.015 58.069 58.200 -0.192 0.000 0.918 395 S CB 0.420 63.429 63.200 -0.318 0.000 0.772 395 S HN 0.026 nan 8.310 nan 0.000 0.531 396 K N 0.191 120.581 120.400 -0.016 0.000 2.306 396 K HA 0.598 4.918 4.320 -0.000 0.000 0.236 396 K C -0.289 176.294 176.600 -0.029 0.000 1.013 396 K CA -1.052 55.228 56.287 -0.011 0.000 0.857 396 K CB 1.045 33.511 32.500 -0.057 0.000 1.214 396 K HN 0.039 nan 8.250 nan 0.000 0.449 397 L N 0.398 121.586 121.223 -0.057 0.000 3.865 397 L HA -0.274 4.066 4.340 -0.000 0.000 0.408 397 L C -0.434 176.441 176.870 0.008 0.000 1.209 397 L CA 0.487 55.296 54.840 -0.052 0.000 0.940 397 L CB -1.178 40.839 42.059 -0.071 0.000 1.971 397 L HN 0.539 nan 8.230 nan 0.000 0.899 398 R N 0.383 120.900 120.500 0.030 0.000 2.349 398 R HA 0.421 4.761 4.340 -0.000 0.000 0.299 398 R C -2.235 174.089 176.300 0.041 0.000 1.027 398 R CA -1.746 54.385 56.100 0.051 0.000 0.958 398 R CB 0.755 31.113 30.300 0.096 0.000 1.047 398 R HN -0.163 nan 8.270 nan 0.000 0.468 399 P HA 0.013 nan 4.420 nan 0.000 0.271 399 P C -0.789 176.526 177.300 0.026 0.000 1.216 399 P CA -0.063 63.058 63.100 0.035 0.000 0.771 399 P CB 0.727 32.448 31.700 0.036 0.000 0.864 400 V N 5.922 125.846 119.914 0.018 0.000 2.347 400 V HA 0.310 4.430 4.120 -0.000 0.000 0.280 400 V C 0.286 176.395 176.094 0.026 0.000 1.021 400 V CA -0.200 62.111 62.300 0.018 0.000 0.847 400 V CB 0.677 32.505 31.823 0.009 0.000 0.990 400 V HN 0.355 nan 8.190 nan 0.000 0.444 401 I N 5.761 126.350 120.570 0.032 0.000 2.530 401 I HA 0.778 4.948 4.170 -0.000 0.000 0.297 401 I C -0.161 175.997 176.117 0.067 0.000 1.011 401 I CA -0.005 61.298 61.300 0.005 0.000 1.107 401 I CB 1.844 39.843 38.000 -0.001 0.000 1.285 401 I HN 0.978 nan 8.210 nan 0.000 0.436 402 H N 3.533 122.566 119.070 -0.062 0.000 2.865 402 H HA 0.779 5.335 4.556 -0.000 0.000 0.265 402 H C -0.730 174.565 175.328 -0.054 0.000 1.477 402 H CA -0.621 55.391 56.048 -0.061 0.000 1.157 402 H CB 0.681 30.407 29.762 -0.061 0.000 1.858 402 H HN 0.718 nan 8.280 nan 0.000 0.594 403 C N -1.874 117.608 119.300 0.303 0.000 3.511 403 C HA 0.398 4.858 4.460 -0.000 0.000 0.249 403 C C 1.618 176.924 174.990 0.526 0.000 5.179 403 C CA -0.017 59.167 59.018 0.276 0.000 1.325 403 C CB 0.195 27.939 27.740 0.005 0.000 5.232 403 C HN 0.982 nan 8.230 nan 0.000 0.439 404 R N 1.334 121.994 120.500 0.266 0.000 2.041 404 R HA 0.376 4.716 4.340 -0.000 0.000 0.221 404 R C 2.065 178.543 176.300 0.296 0.000 1.196 404 R CA 1.615 57.874 56.100 0.264 0.000 0.969 404 R CB -0.514 29.866 30.300 0.132 0.000 0.858 404 R HN 0.761 nan 8.270 nan 0.000 0.444 405 A N -0.811 122.123 122.820 0.190 0.000 2.063 405 A HA 0.259 4.579 4.320 -0.000 0.000 0.211 405 A C 1.107 178.741 177.584 0.084 0.000 1.177 405 A CA 0.736 52.883 52.037 0.182 0.000 0.759 405 A CB 0.280 19.249 19.000 -0.052 0.000 0.857 405 A HN 0.619 nan 8.150 nan 0.000 0.468 406 G N -0.823 108.004 108.800 0.045 0.000 2.204 406 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.244 406 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.244 406 G C 0.564 175.460 174.900 -0.008 0.000 1.062 406 G CA 0.702 45.819 45.100 0.028 0.000 0.798 406 G HN 1.723 nan 8.290 nan 0.000 0.496 407 V N -4.614 115.275 119.914 -0.042 0.000 3.432 407 V HA 0.709 4.829 4.120 -0.000 0.000 0.290 407 V C 1.286 177.344 176.094 -0.059 0.000 1.591 407 V CA 1.102 63.376 62.300 -0.044 0.000 1.069 407 V CB -0.032 31.761 31.823 -0.051 0.000 0.892 407 V HN 1.125 nan 8.190 nan 0.000 0.436 408 G N 1.025 109.768 108.800 -0.094 0.000 2.487 408 G HA2 0.203 4.163 3.960 -0.000 0.000 0.212 408 G HA3 0.203 4.163 3.960 -0.000 0.000 0.212 408 G C 1.144 175.958 174.900 -0.142 0.000 1.988 408 G CA 0.244 45.285 45.100 -0.098 0.000 0.724 408 G HN 0.209 nan 8.290 nan 0.000 0.755 409 R N 0.190 120.487 120.500 -0.338 0.000 2.117 409 R HA -0.049 4.291 4.340 -0.000 0.000 0.243 409 R C 2.716 178.755 176.300 -0.434 0.000 1.143 409 R CA 1.954 57.608 56.100 -0.744 0.000 0.968 409 R CB -0.627 28.804 30.300 -1.448 0.000 0.863 409 R HN 0.341 nan 8.270 nan 0.000 0.444 410 T N 0.723 115.121 114.554 -0.260 0.000 2.674 410 T HA -0.137 4.213 4.350 -0.000 0.000 0.265 410 T C 1.989 176.663 174.700 -0.042 0.000 1.039 410 T CA 1.436 63.464 62.100 -0.120 0.000 1.150 410 T CB -0.301 68.529 68.868 -0.063 0.000 0.864 410 T HN 0.405 nan 8.240 nan 0.000 0.427 411 A N 1.215 124.016 122.820 -0.031 0.000 1.883 411 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 411 A C 2.290 179.900 177.584 0.043 0.000 1.186 411 A CA 2.046 54.088 52.037 0.009 0.000 0.624 411 A CB -0.849 18.155 19.000 0.007 0.000 0.822 411 A HN 0.577 nan 8.150 nan 0.000 0.444 412 Q N -1.005 118.837 119.800 0.070 0.000 2.061 412 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 412 Q C 2.019 178.115 176.000 0.159 0.000 0.984 412 Q CA 1.819 57.711 55.803 0.147 0.000 0.846 412 Q CB -0.253 28.657 28.738 0.287 0.000 0.902 412 Q HN 0.543 nan 8.270 nan 0.000 0.421 413 L N 0.726 122.048 121.223 0.166 0.000 2.017 413 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 413 L C 2.058 178.982 176.870 0.089 0.000 1.073 413 L CA 1.649 56.581 54.840 0.152 0.000 0.745 413 L CB -0.492 41.649 42.059 0.137 0.000 0.894 413 L HN 0.334 nan 8.230 nan 0.000 0.432 414 I N -0.522 120.085 120.570 0.062 0.000 2.361 414 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 414 I C 2.424 178.572 176.117 0.052 0.000 1.133 414 I CA 1.191 62.521 61.300 0.050 0.000 1.413 414 I CB -1.150 36.874 38.000 0.039 0.000 1.073 414 I HN 0.440 nan 8.210 nan 0.000 0.424 415 G N 0.564 109.399 108.800 0.058 0.000 2.408 415 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 415 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 415 G C 1.841 176.772 174.900 0.053 0.000 1.150 415 G CA 0.739 45.871 45.100 0.054 0.000 0.776 415 G HN 0.486 nan 8.290 nan 0.000 0.542 416 A N 0.236 123.093 122.820 0.062 0.000 2.014 416 A HA 0.234 4.554 4.320 -0.000 0.000 0.218 416 A C 2.376 179.987 177.584 0.044 0.000 1.163 416 A CA 1.246 53.314 52.037 0.052 0.000 0.652 416 A CB -0.245 18.791 19.000 0.060 0.000 0.808 416 A HN 0.376 nan 8.150 nan 0.000 0.449 417 M N -0.438 119.191 119.600 0.048 0.000 2.200 417 M HA -0.142 4.338 4.480 -0.000 0.000 0.265 417 M C 2.458 178.779 176.300 0.035 0.000 1.066 417 M CA 1.593 56.917 55.300 0.041 0.000 1.127 417 M CB -0.529 32.097 32.600 0.044 0.000 1.379 417 M HN 0.791 nan 8.290 nan 0.000 0.420 418 C N -0.102 119.219 119.300 0.036 0.000 2.450 418 C HA -0.001 4.459 4.460 -0.000 0.000 0.279 418 C C 2.410 177.418 174.990 0.029 0.000 1.335 418 C CA 0.180 59.218 59.018 0.032 0.000 1.749 418 C CB -1.009 26.750 27.740 0.033 0.000 1.963 418 C HN 0.508 nan 8.230 nan 0.000 0.501 419 M N 1.402 121.020 119.600 0.031 0.000 2.476 419 M HA -0.031 4.449 4.480 -0.000 0.000 0.262 419 M C 1.523 177.836 176.300 0.023 0.000 1.079 419 M CA 1.172 56.488 55.300 0.027 0.000 1.104 419 M CB -0.712 31.904 32.600 0.028 0.000 1.409 419 M HN 0.481 nan 8.290 nan 0.000 0.467 420 N N 0.460 119.174 118.700 0.024 0.000 2.463 420 N HA -0.058 4.682 4.740 -0.000 0.000 0.181 420 N C -0.116 175.406 175.510 0.020 0.000 1.078 420 N CA 0.435 53.497 53.050 0.020 0.000 0.902 420 N CB 0.228 38.728 38.487 0.022 0.000 0.970 420 N HN 0.127 nan 8.380 nan 0.000 0.451 421 D N -0.936 119.476 120.400 0.021 0.000 2.274 421 D HA 0.088 4.728 4.640 -0.000 0.000 0.239 421 D C 0.919 177.230 176.300 0.018 0.000 1.104 421 D CA -0.215 53.797 54.000 0.020 0.000 0.840 421 D CB 1.122 41.934 40.800 0.021 0.000 1.100 421 D HN 0.135 nan 8.370 nan 0.000 0.477 422 S N 4.086 119.796 115.700 0.016 0.000 2.442 422 S HA -0.176 4.294 4.470 -0.000 0.000 0.236 422 S C 1.535 176.143 174.600 0.014 0.000 1.007 422 S CA 0.562 58.771 58.200 0.014 0.000 0.965 422 S CB -0.179 63.028 63.200 0.012 0.000 0.773 422 S HN 0.564 nan 8.310 nan 0.000 0.504 423 R N 1.655 122.163 120.500 0.014 0.000 2.328 423 R HA 0.140 4.480 4.340 -0.000 0.000 0.207 423 R C 0.197 176.505 176.300 0.014 0.000 1.056 423 R CA 0.793 56.901 56.100 0.013 0.000 1.016 423 R CB -0.384 29.923 30.300 0.012 0.000 0.872 423 R HN 0.447 nan 8.270 nan 0.000 0.471 424 N N 0.818 119.527 118.700 0.016 0.000 2.558 424 N HA 0.074 4.814 4.740 -0.000 0.000 0.281 424 N C -0.840 174.682 175.510 0.020 0.000 1.219 424 N CA 0.080 53.141 53.050 0.018 0.000 0.942 424 N CB 1.040 39.540 38.487 0.021 0.000 1.241 424 N HN -0.041 nan 8.380 nan 0.000 0.511 425 S N 1.323 117.034 115.700 0.018 0.000 2.549 425 S HA 0.039 4.509 4.470 -0.000 0.000 0.283 425 S C 0.958 175.570 174.600 0.019 0.000 1.320 425 S CA -0.077 58.134 58.200 0.019 0.000 1.058 425 S CB 1.013 64.222 63.200 0.016 0.000 0.882 425 S HN 0.289 nan 8.310 nan 0.000 0.498 426 Q N -1.350 118.464 119.800 0.023 0.000 2.325 426 Q HA -0.219 4.121 4.340 -0.000 0.000 0.153 426 Q C -0.021 175.993 176.000 0.022 0.000 0.593 426 Q CA 0.657 56.473 55.803 0.022 0.000 1.337 426 Q CB -1.800 26.947 28.738 0.015 0.000 1.265 426 Q HN 0.683 nan 8.270 nan 0.000 0.987 427 L N 3.133 124.370 121.223 0.023 0.000 2.660 427 L HA 0.121 4.461 4.340 -0.000 0.000 0.272 427 L C 0.790 177.678 176.870 0.029 0.000 1.194 427 L CA 0.887 55.740 54.840 0.023 0.000 0.945 427 L CB 0.475 42.548 42.059 0.024 0.000 1.212 427 L HN 0.306 nan 8.230 nan 0.000 0.490 428 S N 3.420 119.135 115.700 0.025 0.000 2.600 428 S HA 0.220 4.690 4.470 -0.000 0.000 0.265 428 S C 1.234 175.855 174.600 0.036 0.000 1.325 428 S CA -0.373 57.844 58.200 0.029 0.000 1.002 428 S CB 1.228 64.438 63.200 0.016 0.000 0.921 428 S HN 0.468 nan 8.310 nan 0.000 0.554 429 V N 1.145 121.086 119.914 0.045 0.000 2.453 429 V HA -0.107 4.013 4.120 -0.000 0.000 0.247 429 V C 2.751 178.867 176.094 0.036 0.000 1.048 429 V CA 2.087 64.416 62.300 0.048 0.000 1.049 429 V CB -1.212 30.649 31.823 0.064 0.000 0.672 429 V HN 1.035 nan 8.190 nan 0.000 0.457 430 E N 0.146 120.363 120.200 0.028 0.000 2.058 430 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 430 E C 1.913 178.526 176.600 0.021 0.000 0.997 430 E CA 1.742 58.154 56.400 0.021 0.000 0.801 430 E CB -0.078 29.630 29.700 0.013 0.000 0.746 430 E HN 0.578 nan 8.360 nan 0.000 0.450 431 D N 0.139 120.551 120.400 0.020 0.000 2.092 431 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 431 D C 2.127 178.441 176.300 0.023 0.000 0.994 431 D CA 1.266 55.278 54.000 0.019 0.000 0.828 431 D CB -0.293 40.517 40.800 0.018 0.000 0.963 431 D HN 0.278 nan 8.370 nan 0.000 0.450 432 M N 0.247 119.864 119.600 0.028 0.000 2.110 432 M HA -0.211 4.269 4.480 -0.000 0.000 0.257 432 M C 2.390 178.709 176.300 0.031 0.000 1.071 432 M CA 1.395 56.714 55.300 0.031 0.000 1.096 432 M CB -0.350 32.272 32.600 0.036 0.000 1.300 432 M HN -0.074 nan 8.290 nan 0.000 0.411 433 V N -1.124 118.809 119.914 0.031 0.000 2.379 433 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 433 V C 2.397 178.508 176.094 0.028 0.000 1.044 433 V CA 1.931 64.249 62.300 0.031 0.000 1.036 433 V CB -0.684 31.157 31.823 0.030 0.000 0.664 433 V HN 0.533 nan 8.190 nan 0.000 0.453 434 S N -0.499 115.216 115.700 0.025 0.000 2.370 434 S HA -0.318 4.152 4.470 -0.000 0.000 0.226 434 S C 2.072 176.686 174.600 0.024 0.000 1.033 434 S CA 2.217 60.431 58.200 0.023 0.000 1.011 434 S CB -0.196 63.015 63.200 0.018 0.000 0.852 434 S HN 0.704 nan 8.310 nan 0.000 0.457 435 Q N -0.215 119.599 119.800 0.024 0.000 2.083 435 Q HA 0.045 4.385 4.340 -0.000 0.000 0.198 435 Q C 2.407 178.426 176.000 0.032 0.000 0.969 435 Q CA 1.525 57.343 55.803 0.025 0.000 0.838 435 Q CB -0.177 28.575 28.738 0.024 0.000 0.900 435 Q HN 0.572 nan 8.270 nan 0.000 0.436 436 M N -0.139 119.481 119.600 0.034 0.000 2.117 436 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 436 M C 2.095 178.421 176.300 0.043 0.000 1.065 436 M CA 1.493 56.816 55.300 0.038 0.000 1.114 436 M CB -0.175 32.447 32.600 0.035 0.000 1.361 436 M HN 0.125 nan 8.290 nan 0.000 0.408 437 R N -0.391 120.134 120.500 0.042 0.000 2.073 437 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 437 R C 2.092 178.430 176.300 0.063 0.000 1.134 437 R CA 1.321 57.453 56.100 0.053 0.000 0.952 437 R CB -0.639 29.688 30.300 0.046 0.000 0.850 437 R HN 0.224 nan 8.270 nan 0.000 0.433 438 V N 1.250 121.189 119.914 0.042 0.000 2.626 438 V HA -0.206 3.914 4.120 -0.000 0.000 0.252 438 V C 1.865 177.973 176.094 0.024 0.000 1.067 438 V CA 1.631 63.947 62.300 0.026 0.000 1.081 438 V CB -0.388 31.442 31.823 0.011 0.000 0.686 438 V HN 0.379 nan 8.190 nan 0.000 0.468 439 Q N -1.261 118.563 119.800 0.040 0.000 2.392 439 Q HA 0.104 4.444 4.340 -0.000 0.000 0.203 439 Q C 2.054 178.093 176.000 0.064 0.000 0.917 439 Q CA 0.389 56.219 55.803 0.046 0.000 0.939 439 Q CB 0.467 29.235 28.738 0.049 0.000 1.063 439 Q HN 0.600 nan 8.270 nan 0.000 0.516 440 R N -0.184 120.368 120.500 0.086 0.000 4.528 440 R HA 0.052 4.392 4.340 -0.000 0.000 0.121 440 R C -0.967 175.453 176.300 0.200 0.000 0.727 440 R CA 0.887 57.053 56.100 0.110 0.000 0.977 440 R CB 0.747 31.087 30.300 0.067 0.000 1.506 440 R HN 0.247 nan 8.270 nan 0.000 0.428 441 N N -2.135 116.659 118.700 0.157 0.000 3.043 441 N HA 0.150 4.890 4.740 -0.000 0.000 0.243 441 N C 0.047 175.617 175.510 0.100 0.000 1.347 441 N CA -0.202 52.957 53.050 0.182 0.000 0.896 441 N CB 0.717 39.227 38.487 0.039 0.000 1.501 441 N HN 0.119 nan 8.380 nan 0.000 0.504 442 G N -0.276 108.584 108.800 0.100 0.000 2.653 442 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.212 442 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.212 442 G C 0.510 175.421 174.900 0.019 0.000 1.138 442 G CA 0.567 45.702 45.100 0.058 0.000 0.782 442 G HN 0.604 nan 8.290 nan 0.000 0.535 443 I N 0.490 121.060 120.570 -0.000 0.000 3.226 443 I HA 0.152 4.322 4.170 -0.000 0.000 0.277 443 I C 0.960 177.068 176.117 -0.015 0.000 1.243 443 I CA -0.048 61.238 61.300 -0.023 0.000 1.459 443 I CB -0.741 37.226 38.000 -0.055 0.000 1.093 443 I HN 0.114 nan 8.210 nan 0.000 0.453 444 M N 1.826 121.428 119.600 0.003 0.000 2.336 444 M HA -0.057 4.423 4.480 -0.000 0.000 0.371 444 M C 0.631 176.936 176.300 0.009 0.000 1.542 444 M CA 0.738 56.042 55.300 0.007 0.000 0.959 444 M CB -0.417 32.196 32.600 0.022 0.000 2.033 444 M HN 0.015 nan 8.290 nan 0.000 0.472 445 V N 3.400 123.317 119.914 0.005 0.000 5.931 445 V HA -0.250 3.870 4.120 -0.000 0.000 0.317 445 V C 1.313 177.410 176.094 0.005 0.000 0.562 445 V CA 0.983 63.293 62.300 0.016 0.000 1.035 445 V CB -1.957 29.883 31.823 0.028 0.000 1.148 445 V HN 1.026 nan 8.190 nan 0.000 0.523 446 Q N 1.215 121.008 119.800 -0.011 0.000 2.050 446 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 446 Q C 1.204 177.196 176.000 -0.013 0.000 0.980 446 Q CA 1.328 57.115 55.803 -0.026 0.000 0.840 446 Q CB 0.313 29.016 28.738 -0.058 0.000 0.898 446 Q HN 0.722 nan 8.270 nan 0.000 0.424 447 K N 0.780 121.183 120.400 0.005 0.000 2.123 447 K HA 0.117 4.437 4.320 -0.000 0.000 0.248 447 K C 0.257 176.873 176.600 0.026 0.000 0.969 447 K CA -0.350 55.947 56.287 0.015 0.000 0.882 447 K CB 1.035 33.552 32.500 0.029 0.000 1.080 447 K HN 0.032 nan 8.250 nan 0.000 0.441 448 D N 1.447 121.860 120.400 0.023 0.000 2.144 448 D HA -0.146 4.494 4.640 -0.000 0.000 0.200 448 D C 1.368 177.687 176.300 0.032 0.000 0.978 448 D CA 1.191 55.206 54.000 0.025 0.000 0.833 448 D CB 0.414 41.225 40.800 0.019 0.000 0.961 448 D HN 0.547 nan 8.370 nan 0.000 0.470 449 E N 1.070 121.292 120.200 0.036 0.000 2.204 449 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 449 E C 1.729 178.362 176.600 0.055 0.000 0.989 449 E CA 0.632 57.056 56.400 0.039 0.000 0.824 449 E CB -0.492 29.232 29.700 0.039 0.000 0.756 449 E HN 0.423 nan 8.360 nan 0.000 0.477 450 Q N 0.252 120.096 119.800 0.073 0.000 2.187 450 Q HA 0.001 4.341 4.340 -0.000 0.000 0.199 450 Q C 2.266 178.311 176.000 0.075 0.000 0.957 450 Q CA 0.802 56.666 55.803 0.101 0.000 0.857 450 Q CB -0.083 28.723 28.738 0.115 0.000 0.929 450 Q HN 0.192 nan 8.270 nan 0.000 0.453 451 L N 1.027 122.283 121.223 0.055 0.000 2.156 451 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 451 L C 1.365 178.262 176.870 0.044 0.000 1.095 451 L CA 1.692 56.560 54.840 0.047 0.000 0.770 451 L CB -0.209 41.873 42.059 0.039 0.000 0.914 451 L HN 0.035 nan 8.230 nan 0.000 0.439 452 D N -0.576 119.847 120.400 0.039 0.000 2.117 452 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 452 D C 2.339 178.651 176.300 0.021 0.000 0.987 452 D CA 1.641 55.659 54.000 0.029 0.000 0.829 452 D CB -0.208 40.605 40.800 0.022 0.000 0.961 452 D HN 0.292 nan 8.370 nan 0.000 0.460 453 V N 1.239 121.167 119.914 0.025 0.000 2.332 453 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 453 V C 2.627 178.731 176.094 0.017 0.000 1.055 453 V CA 1.182 63.490 62.300 0.013 0.000 1.038 453 V CB -0.455 31.381 31.823 0.022 0.000 0.651 453 V HN 0.211 nan 8.190 nan 0.000 0.450 454 L N -0.903 120.342 121.223 0.036 0.000 2.093 454 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 454 L C 2.352 179.243 176.870 0.035 0.000 1.085 454 L CA 1.440 56.304 54.840 0.039 0.000 0.755 454 L CB -0.490 41.600 42.059 0.051 0.000 0.904 454 L HN 0.268 nan 8.230 nan 0.000 0.435 455 I N 0.079 120.673 120.570 0.039 0.000 2.226 455 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 455 I C 2.737 178.850 176.117 -0.006 0.000 1.100 455 I CA 1.348 62.680 61.300 0.053 0.000 1.374 455 I CB -0.225 37.815 38.000 0.066 0.000 1.057 455 I HN 0.258 nan 8.210 nan 0.000 0.413 456 K N 1.306 121.690 120.400 -0.027 0.000 2.057 456 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 456 K C 2.187 178.733 176.600 -0.090 0.000 1.049 456 K CA 1.293 57.536 56.287 -0.074 0.000 0.931 456 K CB -0.026 32.443 32.500 -0.052 0.000 0.714 456 K HN 0.240 nan 8.250 nan 0.000 0.440 457 L N 0.417 121.612 121.223 -0.047 0.000 2.017 457 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 457 L C 2.650 179.495 176.870 -0.041 0.000 1.073 457 L CA 1.281 56.098 54.840 -0.039 0.000 0.745 457 L CB -0.589 41.464 42.059 -0.010 0.000 0.894 457 L HN 0.292 nan 8.230 nan 0.000 0.432 458 A N -0.288 122.523 122.820 -0.016 0.000 1.933 458 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 458 A C 2.256 179.814 177.584 -0.043 0.000 1.175 458 A CA 1.910 53.962 52.037 0.025 0.000 0.628 458 A CB -0.522 18.539 19.000 0.101 0.000 0.814 458 A HN 0.488 nan 8.150 nan 0.000 0.444 459 E N -0.584 119.457 120.200 -0.266 0.000 2.150 459 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 459 E C 1.932 178.301 176.600 -0.384 0.000 0.985 459 E CA 0.847 56.773 56.400 -0.789 0.000 0.814 459 E CB -0.363 28.710 29.700 -1.045 0.000 0.752 459 E HN 0.534 nan 8.360 nan 0.000 0.466 460 G N 0.086 108.761 108.800 -0.209 0.000 2.509 460 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 460 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 460 G C 1.193 176.052 174.900 -0.067 0.000 1.124 460 G CA 0.321 45.348 45.100 -0.121 0.000 0.776 460 G HN 0.286 nan 8.290 nan 0.000 0.547 461 Q N -0.752 119.021 119.800 -0.045 0.000 2.247 461 Q HA 0.286 4.626 4.340 -0.000 0.000 0.211 461 Q C 1.469 177.490 176.000 0.035 0.000 0.861 461 Q CA 0.168 55.971 55.803 0.000 0.000 0.949 461 Q CB 0.904 29.650 28.738 0.013 0.000 1.115 461 Q HN 0.376 nan 8.270 nan 0.000 0.507 462 G N 2.691 111.524 108.800 0.055 0.000 2.179 462 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.257 462 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.257 462 G C 0.027 175.039 174.900 0.187 0.000 1.010 462 G CA 0.457 45.650 45.100 0.155 0.000 0.736 462 G HN 0.306 nan 8.290 nan 0.000 0.513 463 R N 1.068 121.677 120.500 0.181 0.000 2.340 463 R HA 0.424 4.764 4.340 -0.000 0.000 0.300 463 R C -1.821 174.596 176.300 0.195 0.000 1.069 463 R CA -1.535 54.651 56.100 0.145 0.000 0.984 463 R CB 0.893 31.254 30.300 0.102 0.000 1.003 463 R HN 0.154 nan 8.270 nan 0.000 0.459 464 P HA -0.026 nan 4.420 nan 0.000 0.269 464 P C 0.152 177.469 177.300 0.029 0.000 1.215 464 P CA 0.080 63.183 63.100 0.005 0.000 0.780 464 P CB 0.865 32.554 31.700 -0.019 0.000 0.898 465 L N 0.825 122.027 121.223 -0.035 0.000 2.200 465 L HA 0.156 4.496 4.340 -0.000 0.000 0.200 465 L C 1.174 178.041 176.870 -0.005 0.000 1.072 465 L CA 0.727 55.574 54.840 0.012 0.000 0.787 465 L CB -0.308 41.752 42.059 0.001 0.000 0.957 465 L HN 0.271 nan 8.230 nan 0.000 0.459 466 L N -0.364 120.837 121.223 -0.037 0.000 2.334 466 L HA 0.304 4.644 4.340 -0.000 0.000 0.270 466 L C -0.407 176.449 176.870 -0.023 0.000 1.018 466 L CA -0.488 54.337 54.840 -0.025 0.000 0.811 466 L CB 1.559 43.598 42.059 -0.033 0.000 1.271 466 L HN 0.070 nan 8.230 nan 0.000 0.443 467 N N -0.154 118.538 118.700 -0.013 0.000 2.518 467 N HA 0.250 4.990 4.740 -0.000 0.000 0.283 467 N C -0.628 174.873 175.510 -0.015 0.000 1.119 467 N CA -0.382 52.662 53.050 -0.011 0.000 0.983 467 N CB 1.220 39.705 38.487 -0.004 0.000 1.139 467 N HN 0.534 nan 8.380 nan 0.000 0.465 468 S N 0.000 115.691 115.700 -0.015 0.000 2.498 468 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 468 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 468 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 468 S HN 0.000 nan 8.310 nan 0.000 0.517