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 1xxv_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 0.000 174.581 174.600 -0.031 0.000 1.055 187 S CA 0.000 58.217 58.200 0.029 0.000 1.107 187 S CB 0.000 63.248 63.200 0.079 0.000 0.593 188 P HA 0.058 nan 4.420 nan 0.000 0.226 188 P C -0.242 176.682 177.300 -0.627 0.000 1.146 188 P CA 1.098 63.959 63.100 -0.398 0.000 0.773 188 P CB -0.099 31.283 31.700 -0.530 0.000 0.772 189 Y N -2.176 118.126 120.300 0.003 0.000 2.706 189 Y HA 0.432 4.984 4.550 0.004 0.000 0.255 189 Y C 1.483 177.385 175.900 0.003 0.000 1.163 189 Y CA -0.806 57.297 58.100 0.004 0.000 1.174 189 Y CB -0.096 38.366 38.460 0.004 0.000 1.200 189 Y HN -0.192 nan 8.280 nan 0.000 0.544 190 G N 0.900 109.748 108.800 0.079 0.000 2.580 190 G HA2 0.240 4.202 3.960 0.004 0.000 0.278 190 G HA3 0.240 4.202 3.960 0.004 0.000 0.278 190 G C -1.708 173.213 174.900 0.036 0.000 1.212 190 G CA -1.293 43.841 45.100 0.057 0.000 0.939 190 G HN -0.055 nan 8.290 nan 0.000 0.513 191 P HA -0.164 nan 4.420 nan 0.000 0.216 191 P C 1.856 179.162 177.300 0.011 0.000 1.154 191 P CA 1.678 64.791 63.100 0.021 0.000 0.865 191 P CB 0.203 31.914 31.700 0.017 0.000 0.789 192 E N 0.020 120.223 120.200 0.005 0.000 2.077 192 E HA -0.188 4.165 4.350 0.004 0.000 0.193 192 E C 2.009 178.603 176.600 -0.010 0.000 0.989 192 E CA 1.843 58.241 56.400 -0.003 0.000 0.800 192 E CB -1.471 28.225 29.700 -0.006 0.000 0.746 192 E HN 0.191 nan 8.360 nan 0.000 0.452 193 A N 1.866 124.675 122.820 -0.018 0.000 1.873 193 A HA -0.121 4.202 4.320 0.004 0.000 0.215 193 A C 2.355 179.929 177.584 -0.017 0.000 1.186 193 A CA 1.486 53.502 52.037 -0.036 0.000 0.616 193 A CB -0.501 18.453 19.000 -0.077 0.000 0.823 193 A HN 0.183 nan 8.150 nan 0.000 0.442 194 R N -0.314 120.188 120.500 0.003 0.000 2.096 194 R HA -0.074 4.268 4.340 0.004 0.000 0.235 194 R C 2.352 178.659 176.300 0.011 0.000 1.127 194 R CA 1.210 57.321 56.100 0.017 0.000 0.968 194 R CB -0.440 29.879 30.300 0.032 0.000 0.861 194 R HN 0.512 nan 8.270 nan 0.000 0.440 195 A N 0.887 123.711 122.820 0.007 0.000 1.929 195 A HA -0.173 4.149 4.320 0.004 0.000 0.216 195 A C 2.042 179.627 177.584 0.001 0.000 1.176 195 A CA 1.387 53.427 52.037 0.005 0.000 0.628 195 A CB -0.239 18.764 19.000 0.004 0.000 0.816 195 A HN 0.225 nan 8.150 nan 0.000 0.444 196 E N 0.019 120.217 120.200 -0.004 0.000 2.047 196 E HA -0.165 4.187 4.350 0.004 0.000 0.191 196 E C 1.808 178.406 176.600 -0.004 0.000 0.987 196 E CA 1.345 57.742 56.400 -0.007 0.000 0.799 196 E CB -0.489 29.202 29.700 -0.014 0.000 0.752 196 E HN 0.381 nan 8.360 nan 0.000 0.449 197 L N 0.353 121.573 121.223 -0.004 0.000 2.012 197 L HA -0.162 4.180 4.340 0.004 0.000 0.210 197 L C 2.218 179.092 176.870 0.006 0.000 1.073 197 L CA 2.315 57.155 54.840 0.001 0.000 0.748 197 L CB -0.948 41.114 42.059 0.005 0.000 0.891 197 L HN 0.078 nan 8.230 nan 0.000 0.431 198 S N -1.091 114.614 115.700 0.008 0.000 2.382 198 S HA -0.211 4.261 4.470 0.004 0.000 0.228 198 S C 2.102 176.706 174.600 0.007 0.000 1.027 198 S CA 1.351 59.556 58.200 0.010 0.000 0.991 198 S CB -0.545 62.661 63.200 0.010 0.000 0.823 198 S HN 0.678 nan 8.310 nan 0.000 0.469 199 S N 1.519 117.222 115.700 0.005 0.000 2.359 199 S HA -0.146 4.326 4.470 0.004 0.000 0.224 199 S C 1.995 176.597 174.600 0.004 0.000 1.035 199 S CA 1.159 59.361 58.200 0.003 0.000 1.018 199 S CB -0.192 63.009 63.200 0.001 0.000 0.876 199 S HN 0.465 nan 8.310 nan 0.000 0.448 200 R N 0.311 120.813 120.500 0.003 0.000 2.081 200 R HA 0.039 4.381 4.340 0.004 0.000 0.235 200 R C 2.451 178.755 176.300 0.007 0.000 1.131 200 R CA 1.559 57.662 56.100 0.004 0.000 0.960 200 R CB -0.572 29.730 30.300 0.002 0.000 0.856 200 R HN 0.417 nan 8.270 nan 0.000 0.436 201 L N 0.025 121.254 121.223 0.009 0.000 2.046 201 L HA -0.168 4.174 4.340 0.004 0.000 0.208 201 L C 2.369 179.245 176.870 0.011 0.000 1.077 201 L CA 1.417 56.264 54.840 0.012 0.000 0.747 201 L CB -0.784 41.283 42.059 0.013 0.000 0.896 201 L HN 0.230 nan 8.230 nan 0.000 0.432 202 T N -1.063 113.496 114.554 0.008 0.000 2.684 202 T HA -0.198 4.154 4.350 0.004 0.000 0.267 202 T C 1.906 176.611 174.700 0.008 0.000 1.036 202 T CA 2.015 64.119 62.100 0.007 0.000 1.148 202 T CB -0.371 68.500 68.868 0.005 0.000 0.863 202 T HN 0.355 nan 8.240 nan 0.000 0.436 203 T N 2.251 116.810 114.554 0.008 0.000 2.720 203 T HA -0.067 4.285 4.350 0.004 0.000 0.268 203 T C 1.892 176.600 174.700 0.013 0.000 1.037 203 T CA 0.941 63.046 62.100 0.009 0.000 1.144 203 T CB -0.498 68.374 68.868 0.007 0.000 0.864 203 T HN 0.093 nan 8.240 nan 0.000 0.444 204 L N 1.383 122.614 121.223 0.014 0.000 1.994 204 L HA 0.008 4.350 4.340 0.004 0.000 0.208 204 L C 2.588 179.473 176.870 0.025 0.000 1.071 204 L CA 1.772 56.624 54.840 0.019 0.000 0.745 204 L CB -0.563 41.507 42.059 0.018 0.000 0.892 204 L HN 0.091 nan 8.230 nan 0.000 0.431 205 R N -0.678 119.834 120.500 0.022 0.000 2.117 205 R HA -0.203 4.139 4.340 0.004 0.000 0.243 205 R C 1.864 178.177 176.300 0.022 0.000 1.143 205 R CA 1.841 57.955 56.100 0.022 0.000 0.968 205 R CB -0.288 30.018 30.300 0.011 0.000 0.863 205 R HN 0.491 nan 8.270 nan 0.000 0.444 206 N N -0.349 118.361 118.700 0.018 0.000 2.216 206 N HA -0.086 4.657 4.740 0.004 0.000 0.183 206 N C 1.546 177.072 175.510 0.027 0.000 1.017 206 N CA 1.785 54.845 53.050 0.017 0.000 0.861 206 N CB -0.500 37.994 38.487 0.011 0.000 0.986 206 N HN 0.218 nan 8.380 nan 0.000 0.428 207 T N 1.522 116.093 114.554 0.030 0.000 2.821 207 T HA 0.070 4.422 4.350 0.004 0.000 0.267 207 T C 1.782 176.517 174.700 0.059 0.000 1.046 207 T CA 0.583 62.704 62.100 0.035 0.000 1.139 207 T CB -0.070 68.814 68.868 0.026 0.000 0.871 207 T HN 0.158 nan 8.240 nan 0.000 0.454 208 L N 0.961 122.229 121.223 0.075 0.000 2.599 208 L HA 0.310 4.652 4.340 0.004 0.000 0.230 208 L C 1.231 178.207 176.870 0.175 0.000 1.141 208 L CA -0.631 54.293 54.840 0.140 0.000 0.877 208 L CB -0.649 41.495 42.059 0.141 0.000 1.009 208 L HN 0.111 nan 8.230 nan 0.000 0.447 209 A N 2.246 125.120 122.820 0.089 0.000 2.548 209 A HA 0.195 4.517 4.320 0.004 0.000 0.247 209 A C -1.931 175.690 177.584 0.062 0.000 1.067 209 A CA -0.789 51.270 52.037 0.038 0.000 0.757 209 A CB -0.597 18.413 19.000 0.018 0.000 0.996 209 A HN 0.023 nan 8.150 nan 0.000 0.504 210 P HA 0.301 nan 4.420 nan 0.000 0.270 210 P C -0.262 177.039 177.300 0.001 0.000 1.242 210 P CA 0.278 63.330 63.100 -0.080 0.000 0.768 210 P CB 0.855 32.297 31.700 -0.431 0.000 0.820 211 A N 3.964 126.829 122.820 0.075 0.000 2.293 211 A HA 0.433 4.755 4.320 0.004 0.000 0.302 211 A C 0.416 178.025 177.584 0.041 0.000 1.119 211 A CA -0.389 51.677 52.037 0.048 0.000 0.823 211 A CB -0.151 18.883 19.000 0.057 0.000 1.097 211 A HN 0.507 nan 8.150 nan 0.000 0.491 212 T N 2.460 117.027 114.554 0.022 0.000 2.800 212 T HA 0.072 4.424 4.350 0.004 0.000 0.283 212 T C 0.749 175.467 174.700 0.029 0.000 0.999 212 T CA 1.547 63.658 62.100 0.018 0.000 1.176 212 T CB -0.542 68.333 68.868 0.011 0.000 0.973 212 T HN 0.963 nan 8.240 nan 0.000 0.519 213 N N 1.947 120.667 118.700 0.032 0.000 2.738 213 N HA -0.183 4.560 4.740 0.004 0.000 0.249 213 N C -0.680 174.864 175.510 0.056 0.000 1.047 213 N CA 0.408 53.482 53.050 0.039 0.000 0.707 213 N CB -0.718 37.784 38.487 0.025 0.000 0.937 213 N HN 0.681 nan 8.380 nan 0.000 0.545 214 D N -0.043 120.413 120.400 0.093 0.000 2.417 214 D HA 0.057 4.699 4.640 0.004 0.000 0.250 214 D C -1.203 175.153 176.300 0.093 0.000 1.166 214 D CA -1.232 52.842 54.000 0.124 0.000 0.881 214 D CB 0.919 41.879 40.800 0.267 0.000 1.164 214 D HN 0.255 nan 8.370 nan 0.000 0.467 215 P HA 0.003 nan 4.420 nan 0.000 0.242 215 P C 0.674 177.947 177.300 -0.045 0.000 1.197 215 P CA 0.419 63.522 63.100 0.004 0.000 0.765 215 P CB 0.402 32.100 31.700 -0.003 0.000 0.936 216 R N -1.925 118.514 120.500 -0.101 0.000 2.265 216 R HA 0.159 4.502 4.340 0.004 0.000 0.194 216 R C 0.194 176.203 176.300 -0.484 0.000 0.931 216 R CA 0.308 56.221 56.100 -0.311 0.000 1.032 216 R CB 0.065 30.089 30.300 -0.459 0.000 0.980 216 R HN 0.226 nan 8.270 nan 0.000 0.497 217 Y N 0.192 120.493 120.300 0.002 0.000 2.509 217 Y HA 0.317 4.870 4.550 0.004 0.000 0.341 217 Y C 0.232 176.132 175.900 -0.001 0.000 1.038 217 Y CA -1.179 56.921 58.100 0.001 0.000 1.089 217 Y CB 1.137 39.597 38.460 0.001 0.000 1.241 217 Y HN -0.170 nan 8.280 nan 0.000 0.468 218 L N 3.499 124.823 121.223 0.168 0.000 2.499 218 L HA 0.047 4.389 4.340 0.004 0.000 0.273 218 L C -0.357 176.558 176.870 0.075 0.000 1.195 218 L CA 0.018 54.910 54.840 0.086 0.000 0.882 218 L CB 0.294 42.389 42.059 0.060 0.000 1.133 218 L HN 0.538 nan 8.230 nan 0.000 0.483 219 Q N 2.820 122.648 119.800 0.047 0.000 2.266 219 Q HA 0.431 4.773 4.340 0.004 0.000 0.261 219 Q C -0.343 175.665 176.000 0.014 0.000 0.985 219 Q CA -0.675 55.147 55.803 0.032 0.000 0.873 219 Q CB 1.960 30.716 28.738 0.030 0.000 1.306 219 Q HN 0.673 nan 8.270 nan 0.000 0.447 220 A N 1.589 124.411 122.820 0.004 0.000 2.438 220 A HA 0.239 4.561 4.320 0.004 0.000 0.280 220 A C 0.416 177.998 177.584 -0.003 0.000 1.160 220 A CA -0.517 51.517 52.037 -0.005 0.000 0.821 220 A CB -0.668 18.323 19.000 -0.014 0.000 1.101 220 A HN 0.757 nan 8.150 nan 0.000 0.515 221 C N 2.726 122.024 119.300 -0.003 0.000 2.322 221 C HA 0.797 5.259 4.460 0.004 0.000 0.343 221 C C 1.054 176.041 174.990 -0.005 0.000 1.190 221 C CA -0.017 59.000 59.018 -0.002 0.000 1.704 221 C CB -1.151 26.589 27.740 -0.000 0.000 2.293 221 C HN 2.254 nan 8.230 nan 0.000 0.523 222 G N 3.151 111.949 108.800 -0.004 0.000 2.443 222 G HA2 0.285 4.247 3.960 0.004 0.000 0.209 222 G HA3 0.285 4.247 3.960 0.004 0.000 0.209 222 G C 0.305 175.201 174.900 -0.008 0.000 1.176 222 G CA -0.069 45.028 45.100 -0.005 0.000 1.074 222 G HN 1.620 nan 8.290 nan 0.000 0.577 223 G N -0.114 108.681 108.800 -0.009 0.000 3.575 223 G HA2 0.488 4.451 3.960 0.004 0.000 0.273 223 G HA3 0.488 4.451 3.960 0.004 0.000 0.273 223 G C 0.140 175.031 174.900 -0.015 0.000 1.053 223 G CA 0.443 45.536 45.100 -0.011 0.000 0.803 223 G HN 0.456 nan 8.290 nan 0.000 0.528 224 E N 1.114 121.303 120.200 -0.017 0.000 2.197 224 E HA 0.200 4.552 4.350 0.004 0.000 0.281 224 E C -0.329 176.252 176.600 -0.031 0.000 0.995 224 E CA -0.388 55.998 56.400 -0.023 0.000 0.808 224 E CB 1.719 31.407 29.700 -0.021 0.000 1.093 224 E HN 0.166 nan 8.360 nan 0.000 0.394 225 K N 3.371 123.748 120.400 -0.040 0.000 2.379 225 K HA 0.026 4.348 4.320 0.004 0.000 0.284 225 K C 0.767 177.330 176.600 -0.062 0.000 1.044 225 K CA -0.124 56.132 56.287 -0.052 0.000 0.974 225 K CB 0.518 32.979 32.500 -0.064 0.000 0.962 225 K HN 0.296 nan 8.250 nan 0.000 0.474 226 L N 4.316 125.504 121.223 -0.059 0.000 2.356 226 L HA 0.204 4.547 4.340 0.004 0.000 0.193 226 L C -0.185 176.637 176.870 -0.081 0.000 1.087 226 L CA 0.790 55.593 54.840 -0.062 0.000 0.817 226 L CB -0.063 41.972 42.059 -0.040 0.000 1.035 226 L HN 0.586 nan 8.230 nan 0.000 0.482 227 N N 0.860 119.515 118.700 -0.075 0.000 2.514 227 N HA 0.091 4.834 4.740 0.004 0.000 0.277 227 N C 0.533 175.946 175.510 -0.162 0.000 1.126 227 N CA 0.059 53.057 53.050 -0.086 0.000 0.978 227 N CB 1.276 39.733 38.487 -0.049 0.000 1.106 227 N HN 0.212 nan 8.380 nan 0.000 0.461 228 R N 1.453 121.805 120.500 -0.247 0.000 2.148 228 R HA 0.082 4.424 4.340 0.004 0.000 0.223 228 R C -0.443 175.340 176.300 -0.862 0.000 1.088 228 R CA 1.042 56.804 56.100 -0.563 0.000 0.985 228 R CB 0.234 30.132 30.300 -0.671 0.000 0.880 228 R HN 0.454 nan 8.270 nan 0.000 0.451 229 F N -0.391 119.513 119.950 -0.078 0.000 2.569 229 F HA 0.315 4.844 4.527 0.003 0.000 0.312 229 F C 0.821 176.573 175.800 -0.080 0.000 1.109 229 F CA -1.206 56.747 58.000 -0.079 0.000 0.919 229 F CB 1.685 40.632 39.000 -0.088 0.000 1.211 229 F HN -0.150 nan 8.300 nan 0.000 0.446 230 R N -0.111 120.447 120.500 0.097 0.000 2.237 230 R HA -0.072 4.270 4.340 0.004 0.000 0.219 230 R C 0.292 176.588 176.300 -0.006 0.000 1.080 230 R CA 1.691 57.803 56.100 0.020 0.000 0.995 230 R CB -0.358 29.946 30.300 0.007 0.000 0.875 230 R HN 0.654 nan 8.270 nan 0.000 0.462 231 D N 0.421 120.830 120.400 0.016 0.000 2.389 231 D HA 0.023 4.665 4.640 0.004 0.000 0.206 231 D C 0.424 176.676 176.300 -0.079 0.000 1.055 231 D CA -0.076 53.894 54.000 -0.050 0.000 0.856 231 D CB 0.290 41.057 40.800 -0.055 0.000 0.957 231 D HN 0.136 nan 8.370 nan 0.000 0.509 232 I N 2.258 122.819 120.570 -0.015 0.000 2.361 232 I HA 0.249 4.421 4.170 0.004 0.000 0.282 232 I C 0.147 176.240 176.117 -0.039 0.000 1.075 232 I CA -0.308 60.979 61.300 -0.022 0.000 1.205 232 I CB 0.476 38.514 38.000 0.065 0.000 1.406 232 I HN -0.131 nan 8.210 nan 0.000 0.481 233 Q N 2.743 122.450 119.800 -0.155 0.000 2.194 233 Q HA 0.446 4.788 4.340 0.004 0.000 0.245 233 Q C -0.575 175.416 176.000 -0.016 0.000 0.993 233 Q CA -0.506 55.197 55.803 -0.166 0.000 0.930 233 Q CB 2.911 31.390 28.738 -0.432 0.000 1.238 233 Q HN 0.635 nan 8.270 nan 0.000 0.486 234 C N 1.356 120.723 119.300 0.110 0.000 2.322 234 C HA 0.404 4.866 4.460 0.004 0.000 0.324 234 C C -0.103 175.086 174.990 0.331 0.000 1.284 234 C CA -0.601 58.525 59.018 0.180 0.000 1.606 234 C CB 0.279 28.064 27.740 0.075 0.000 2.251 234 C HN 0.669 nan 8.230 nan 0.000 0.502 235 R N 3.608 124.256 120.500 0.247 0.000 2.570 235 R HA 0.046 4.389 4.340 0.004 0.000 0.277 235 R C 1.531 177.834 176.300 0.006 0.000 1.039 235 R CA 0.330 56.448 56.100 0.030 0.000 1.065 235 R CB 0.343 30.627 30.300 -0.027 0.000 0.964 235 R HN 0.884 nan 8.270 nan 0.000 0.428 236 R N 2.183 122.648 120.500 -0.059 0.000 2.062 236 R HA -0.113 4.230 4.340 0.004 0.000 0.229 236 R C 1.570 177.865 176.300 -0.009 0.000 1.128 236 R CA 1.316 57.404 56.100 -0.020 0.000 0.960 236 R CB 0.136 30.415 30.300 -0.035 0.000 0.855 236 R HN 0.574 nan 8.270 nan 0.000 0.432 237 Q N -0.049 119.734 119.800 -0.029 0.000 2.541 237 Q HA -0.063 4.280 4.340 0.004 0.000 0.215 237 Q C 0.678 176.699 176.000 0.035 0.000 0.977 237 Q CA 1.467 57.267 55.803 -0.005 0.000 0.934 237 Q CB 0.229 28.952 28.738 -0.025 0.000 0.988 237 Q HN 0.422 nan 8.270 nan 0.000 0.521 238 T N -4.290 110.297 114.554 0.056 0.000 3.144 238 T HA 0.582 4.934 4.350 0.004 0.000 0.290 238 T C 0.549 175.334 174.700 0.142 0.000 0.966 238 T CA 0.033 62.212 62.100 0.132 0.000 0.907 238 T CB 0.362 69.293 68.868 0.105 0.000 1.152 238 T HN 0.318 nan 8.240 nan 0.000 0.532 239 A N 1.226 124.090 122.820 0.072 0.000 2.462 239 A HA 0.582 4.904 4.320 0.004 0.000 0.243 239 A C 1.492 179.071 177.584 -0.007 0.000 1.076 239 A CA -0.320 51.721 52.037 0.007 0.000 0.773 239 A CB 0.281 19.287 19.000 0.010 0.000 1.010 239 A HN 0.209 nan 8.150 nan 0.000 0.493 240 V N 2.810 122.612 119.914 -0.186 0.000 2.273 240 V HA -0.018 4.104 4.120 0.004 0.000 0.242 240 V C 1.264 177.327 176.094 -0.053 0.000 1.035 240 V CA 1.641 63.788 62.300 -0.257 0.000 1.013 240 V CB -0.692 30.869 31.823 -0.438 0.000 0.652 240 V HN 0.863 nan 8.190 nan 0.000 0.452 241 R N -1.526 118.935 120.500 -0.064 0.000 2.854 241 R HA 0.669 5.012 4.340 0.004 0.000 0.271 241 R C 0.660 176.948 176.300 -0.021 0.000 0.994 241 R CA 0.028 56.110 56.100 -0.029 0.000 0.945 241 R CB 1.507 31.783 30.300 -0.040 0.000 1.194 241 R HN 0.146 nan 8.270 nan 0.000 0.476 242 A N 0.723 123.537 122.820 -0.010 0.000 2.168 242 A HA -0.109 4.213 4.320 0.004 0.000 0.215 242 A C 0.728 178.304 177.584 -0.014 0.000 1.152 242 A CA 1.401 53.435 52.037 -0.006 0.000 0.716 242 A CB -0.218 18.782 19.000 -0.000 0.000 0.794 242 A HN 0.786 nan 8.150 nan 0.000 0.465 243 D N -1.342 119.045 120.400 -0.023 0.000 2.440 243 D HA 0.277 4.919 4.640 0.004 0.000 0.216 243 D C 0.047 176.319 176.300 -0.047 0.000 1.150 243 D CA -0.067 53.915 54.000 -0.031 0.000 0.832 243 D CB -0.181 40.602 40.800 -0.027 0.000 0.992 243 D HN 0.342 nan 8.370 nan 0.000 0.502 244 L N 0.200 121.392 121.223 -0.051 0.000 2.354 244 L HA 0.365 4.707 4.340 0.004 0.000 0.264 244 L C -0.104 176.728 176.870 -0.063 0.000 1.008 244 L CA -0.960 53.839 54.840 -0.069 0.000 0.819 244 L CB 2.311 44.327 42.059 -0.072 0.000 1.339 244 L HN -0.113 nan 8.230 nan 0.000 0.420 245 N N 2.248 120.904 118.700 -0.073 0.000 2.767 245 N HA 0.541 5.284 4.740 0.004 0.000 0.238 245 N C -1.348 174.126 175.510 -0.060 0.000 1.083 245 N CA 0.066 53.085 53.050 -0.052 0.000 0.964 245 N CB 0.903 39.358 38.487 -0.052 0.000 1.252 245 N HN 0.727 nan 8.380 nan 0.000 0.512 246 A N 2.968 125.750 122.820 -0.064 0.000 2.574 246 A HA 0.619 4.941 4.320 0.004 0.000 0.297 246 A C -1.277 176.239 177.584 -0.113 0.000 1.062 246 A CA -0.838 51.145 52.037 -0.090 0.000 0.686 246 A CB 1.187 20.112 19.000 -0.124 0.000 1.285 246 A HN 0.629 nan 8.150 nan 0.000 0.403 247 N N -0.494 118.138 118.700 -0.113 0.000 2.229 247 N HA 0.544 5.286 4.740 0.004 0.000 0.298 247 N C -1.694 173.742 175.510 -0.124 0.000 1.114 247 N CA -0.430 52.561 53.050 -0.098 0.000 0.776 247 N CB 1.459 39.946 38.487 0.001 0.000 1.501 247 N HN 0.604 nan 8.380 nan 0.000 0.474 248 Y N 1.151 121.452 120.300 0.002 0.000 2.359 248 Y HA 0.389 4.941 4.550 0.004 0.000 0.334 248 Y C 0.065 175.966 175.900 0.002 0.000 1.058 248 Y CA -0.120 57.979 58.100 -0.002 0.000 1.244 248 Y CB 0.498 38.953 38.460 -0.008 0.000 1.187 248 Y HN 0.196 nan 8.280 nan 0.000 0.510 249 I N 3.828 124.492 120.570 0.158 0.000 2.465 249 I HA 0.297 4.469 4.170 0.004 0.000 0.291 249 I C -0.766 175.399 176.117 0.080 0.000 1.014 249 I CA -0.805 60.553 61.300 0.096 0.000 1.093 249 I CB 2.114 40.152 38.000 0.062 0.000 1.267 249 I HN 0.499 nan 8.210 nan 0.000 0.431 250 Q N 6.059 125.893 119.800 0.058 0.000 2.337 250 Q HA 0.421 4.763 4.340 0.004 0.000 0.264 250 Q C -1.847 174.171 176.000 0.030 0.000 1.007 250 Q CA -0.462 55.365 55.803 0.040 0.000 0.727 250 Q CB 2.582 31.335 28.738 0.026 0.000 1.256 250 Q HN 0.587 nan 8.270 nan 0.000 0.467 251 V N 4.463 124.395 119.914 0.030 0.000 2.311 251 V HA 0.828 4.950 4.120 0.004 0.000 0.275 251 V C 0.443 176.550 176.094 0.023 0.000 1.022 251 V CA 1.140 63.456 62.300 0.026 0.000 0.830 251 V CB 0.195 32.035 31.823 0.030 0.000 1.012 251 V HN 1.048 nan 8.190 nan 0.000 0.452 252 G N 6.417 115.227 108.800 0.018 0.000 2.536 252 G HA2 -0.305 3.658 3.960 0.004 0.000 0.277 252 G HA3 -0.305 3.658 3.960 0.004 0.000 0.277 252 G C 0.567 175.475 174.900 0.013 0.000 1.155 252 G CA 0.520 45.629 45.100 0.015 0.000 0.960 252 G HN 0.827 nan 8.290 nan 0.000 0.544 253 N N 1.245 119.953 118.700 0.014 0.000 2.236 253 N HA 0.145 4.888 4.740 0.004 0.000 0.196 253 N C 0.172 175.691 175.510 0.015 0.000 1.114 253 N CA 0.792 53.849 53.050 0.011 0.000 0.859 253 N CB 0.567 39.060 38.487 0.010 0.000 0.982 253 N HN 0.491 nan 8.380 nan 0.000 0.493 254 T N 2.029 116.595 114.554 0.020 0.000 2.729 254 T HA 0.302 4.654 4.350 0.004 0.000 0.296 254 T C 0.418 175.136 174.700 0.030 0.000 0.928 254 T CA -0.188 61.927 62.100 0.025 0.000 1.045 254 T CB 0.941 69.826 68.868 0.028 0.000 0.902 254 T HN -0.020 nan 8.240 nan 0.000 0.500 255 R N 2.490 123.009 120.500 0.032 0.000 2.338 255 R HA 0.661 5.003 4.340 0.004 0.000 0.317 255 R C 0.371 176.704 176.300 0.055 0.000 0.968 255 R CA -0.719 55.408 56.100 0.044 0.000 0.849 255 R CB 1.465 31.785 30.300 0.034 0.000 1.128 255 R HN 0.784 nan 8.270 nan 0.000 0.448 256 T N -1.049 113.547 114.554 0.070 0.000 2.654 256 T HA 0.633 4.985 4.350 0.004 0.000 0.289 256 T C -0.393 174.350 174.700 0.072 0.000 1.062 256 T CA -0.789 61.347 62.100 0.060 0.000 1.041 256 T CB 1.210 70.104 68.868 0.042 0.000 1.417 256 T HN 0.362 nan 8.240 nan 0.000 0.510 257 I N 0.761 121.348 120.570 0.029 0.000 2.534 257 I HA 0.596 4.768 4.170 0.004 0.000 0.286 257 I C -0.370 175.736 176.117 -0.017 0.000 1.094 257 I CA -1.092 60.194 61.300 -0.023 0.000 1.055 257 I CB 1.731 39.680 38.000 -0.086 0.000 1.225 257 I HN 1.020 nan 8.210 nan 0.000 0.435 258 A N 5.695 128.505 122.820 -0.015 0.000 2.312 258 A HA 0.889 5.211 4.320 0.004 0.000 0.326 258 A C -0.375 177.207 177.584 -0.004 0.000 1.172 258 A CA -0.387 51.655 52.037 0.008 0.000 0.821 258 A CB 1.065 20.075 19.000 0.017 0.000 1.166 258 A HN 0.937 nan 8.150 nan 0.000 0.493 259 C N 0.807 120.125 119.300 0.029 0.000 3.318 259 C HA 0.800 5.262 4.460 0.004 0.000 0.322 259 C C -0.613 174.366 174.990 -0.019 0.000 1.398 259 C CA -0.862 58.149 59.018 -0.011 0.000 1.339 259 C CB 0.838 28.560 27.740 -0.030 0.000 1.668 259 C HN 1.128 nan 8.230 nan 0.000 0.462 260 Q N 0.377 120.123 119.800 -0.090 0.000 2.249 260 Q HA 0.450 4.792 4.340 0.004 0.000 0.226 260 Q C -0.938 174.871 176.000 -0.318 0.000 0.983 260 Q CA -0.485 55.267 55.803 -0.084 0.000 0.930 260 Q CB 0.863 29.578 28.738 -0.039 0.000 1.193 260 Q HN 0.779 nan 8.270 nan 0.000 0.508 261 Y N 2.711 122.796 120.300 -0.358 0.000 2.569 261 Y HA 0.091 4.644 4.550 0.004 0.000 0.332 261 Y C -1.885 173.726 175.900 -0.482 0.000 1.120 261 Y CA -1.686 56.086 58.100 -0.547 0.000 1.416 261 Y CB 0.668 39.035 38.460 -0.154 0.000 1.210 261 Y HN 0.524 nan 8.280 nan 0.000 0.528 262 P HA -0.108 nan 4.420 nan 0.000 0.265 262 P C -0.583 176.587 177.300 -0.217 0.000 1.187 262 P CA 0.503 63.276 63.100 -0.545 0.000 0.766 262 P CB 0.967 31.999 31.700 -1.112 0.000 0.820 263 L N 1.927 123.027 121.223 -0.204 0.000 2.456 263 L HA 0.086 4.429 4.340 0.004 0.000 0.257 263 L C 2.415 179.216 176.870 -0.115 0.000 1.162 263 L CA -0.293 54.470 54.840 -0.128 0.000 0.808 263 L CB 0.166 42.148 42.059 -0.128 0.000 1.136 263 L HN 0.361 nan 8.230 nan 0.000 0.466 264 Q N 1.206 120.973 119.800 -0.055 0.000 2.062 264 Q HA -0.245 4.097 4.340 0.004 0.000 0.209 264 Q C 1.832 177.820 176.000 -0.020 0.000 0.996 264 Q CA 2.592 58.387 55.803 -0.013 0.000 0.859 264 Q CB -0.226 28.519 28.738 0.011 0.000 0.920 264 Q HN 0.767 nan 8.270 nan 0.000 0.415 265 S N -1.301 114.379 115.700 -0.033 0.000 2.607 265 S HA -0.005 4.467 4.470 0.004 0.000 0.224 265 S C 1.189 175.760 174.600 -0.049 0.000 0.969 265 S CA 0.555 58.741 58.200 -0.023 0.000 0.927 265 S CB 0.035 63.222 63.200 -0.022 0.000 0.772 265 S HN 0.532 nan 8.310 nan 0.000 0.533 266 Q N 0.000 119.738 119.800 -0.103 0.000 2.281 266 Q HA 0.386 4.729 4.340 0.004 0.000 0.215 266 Q C 1.542 177.430 176.000 -0.187 0.000 0.867 266 Q CA -0.165 55.558 55.803 -0.133 0.000 0.940 266 Q CB -0.029 28.606 28.738 -0.170 0.000 1.111 266 Q HN 0.466 nan 8.270 nan 0.000 0.513 267 L N 0.952 122.034 121.223 -0.236 0.000 2.013 267 L HA -0.255 4.087 4.340 0.004 0.000 0.212 267 L C 2.405 179.170 176.870 -0.175 0.000 1.073 267 L CA 1.642 56.242 54.840 -0.400 0.000 0.753 267 L CB -0.345 41.476 42.059 -0.398 0.000 0.890 267 L HN 0.355 nan 8.230 nan 0.000 0.432 268 E N -0.381 119.844 120.200 0.041 0.000 2.058 268 E HA -0.261 4.091 4.350 0.004 0.000 0.194 268 E C 2.344 178.997 176.600 0.089 0.000 0.997 268 E CA 1.593 58.091 56.400 0.163 0.000 0.801 268 E CB -0.003 29.779 29.700 0.138 0.000 0.746 268 E HN 0.263 nan 8.360 nan 0.000 0.450 269 S N -0.981 114.727 115.700 0.012 0.000 2.402 269 S HA -0.200 4.273 4.470 0.004 0.000 0.229 269 S C 1.813 176.385 174.600 -0.046 0.000 1.021 269 S CA 1.415 59.609 58.200 -0.010 0.000 0.974 269 S CB -0.339 62.845 63.200 -0.027 0.000 0.800 269 S HN 0.443 nan 8.310 nan 0.000 0.484 270 H N -0.049 118.871 119.070 -0.250 0.000 2.357 270 H HA 0.043 4.602 4.556 0.004 0.000 0.301 270 H C 1.622 176.756 175.328 -0.324 0.000 1.082 270 H CA 2.122 57.938 56.048 -0.386 0.000 1.342 270 H CB -0.521 28.832 29.762 -0.682 0.000 1.389 270 H HN 0.517 nan 8.280 nan 0.000 0.511 271 F N 0.232 120.090 119.950 -0.153 0.000 2.171 271 F HA -0.108 4.421 4.527 0.004 0.000 0.300 271 F C 2.673 178.408 175.800 -0.109 0.000 1.090 271 F CA 1.026 58.941 58.000 -0.141 0.000 1.293 271 F CB -0.073 38.884 39.000 -0.072 0.000 1.013 271 F HN 0.066 nan 8.300 nan 0.000 0.486 272 R N -0.438 120.120 120.500 0.097 0.000 2.120 272 R HA -0.177 4.165 4.340 0.004 0.000 0.234 272 R C 2.282 178.575 176.300 -0.012 0.000 1.123 272 R CA 1.171 57.298 56.100 0.045 0.000 0.975 272 R CB -0.323 29.999 30.300 0.036 0.000 0.866 272 R HN 0.279 nan 8.270 nan 0.000 0.446 273 M N 0.721 120.275 119.600 -0.077 0.000 2.132 273 M HA -0.144 4.338 4.480 0.004 0.000 0.263 273 M C 1.911 178.141 176.300 -0.117 0.000 1.065 273 M CA 1.733 56.965 55.300 -0.113 0.000 1.122 273 M CB -0.181 32.311 32.600 -0.180 0.000 1.365 273 M HN 0.192 nan 8.290 nan 0.000 0.411 274 L N 0.035 121.163 121.223 -0.159 0.000 2.046 274 L HA -0.182 4.160 4.340 0.004 0.000 0.208 274 L C 2.744 179.606 176.870 -0.013 0.000 1.077 274 L CA 1.286 56.067 54.840 -0.098 0.000 0.747 274 L CB -1.128 40.885 42.059 -0.077 0.000 0.896 274 L HN 0.341 nan 8.230 nan 0.000 0.432 275 A N 0.139 122.971 122.820 0.021 0.000 1.835 275 A HA -0.240 4.082 4.320 0.004 0.000 0.215 275 A C 2.152 179.738 177.584 0.004 0.000 1.199 275 A CA 1.774 53.834 52.037 0.038 0.000 0.615 275 A CB -0.671 18.361 19.000 0.053 0.000 0.838 275 A HN 0.411 nan 8.150 nan 0.000 0.444 276 E N -0.679 119.518 120.200 -0.004 0.000 2.114 276 E HA -0.271 4.081 4.350 0.004 0.000 0.199 276 E C 1.847 178.424 176.600 -0.038 0.000 1.008 276 E CA 1.460 57.851 56.400 -0.016 0.000 0.810 276 E CB -0.263 29.433 29.700 -0.006 0.000 0.739 276 E HN 0.676 nan 8.360 nan 0.000 0.456 277 N N 0.564 119.241 118.700 -0.038 0.000 2.512 277 N HA -0.139 4.603 4.740 0.004 0.000 0.183 277 N C -0.324 175.124 175.510 -0.103 0.000 1.073 277 N CA 0.368 53.392 53.050 -0.042 0.000 0.911 277 N CB 0.201 38.673 38.487 -0.026 0.000 0.964 277 N HN -0.038 nan 8.380 nan 0.000 0.447 278 R N -0.099 120.327 120.500 -0.124 0.000 3.422 278 R HA -0.131 4.211 4.340 0.004 0.000 0.267 278 R C -0.827 175.399 176.300 -0.123 0.000 1.074 278 R CA 0.873 56.823 56.100 -0.249 0.000 0.718 278 R CB -3.336 26.563 30.300 -0.668 0.000 1.157 278 R HN 0.265 nan 8.270 nan 0.000 0.440 279 T N 2.599 117.146 114.554 -0.011 0.000 2.656 279 T HA 0.014 4.366 4.350 0.004 0.000 0.263 279 T C -0.511 174.248 174.700 0.098 0.000 1.017 279 T CA -0.377 61.740 62.100 0.030 0.000 1.216 279 T CB 0.669 69.550 68.868 0.021 0.000 0.989 279 T HN 0.247 nan 8.240 nan 0.000 0.507 280 P HA 0.139 nan 4.420 nan 0.000 0.229 280 P C 0.280 177.632 177.300 0.087 0.000 1.160 280 P CA 0.537 63.715 63.100 0.131 0.000 0.777 280 P CB 0.531 32.298 31.700 0.110 0.000 0.814 281 V N -0.363 119.586 119.914 0.058 0.000 3.036 281 V HA 0.401 4.524 4.120 0.004 0.000 0.280 281 V C -2.172 173.928 176.094 0.011 0.000 1.497 281 V CA -0.986 61.337 62.300 0.038 0.000 0.982 281 V CB 2.290 34.133 31.823 0.032 0.000 1.171 281 V HN -0.128 nan 8.190 nan 0.000 0.444 282 L N 6.245 127.462 121.223 -0.011 0.000 2.343 282 L HA 0.981 5.324 4.340 0.004 0.000 0.278 282 L C -0.067 176.732 176.870 -0.119 0.000 0.996 282 L CA 0.166 54.969 54.840 -0.062 0.000 0.831 282 L CB 1.404 43.428 42.059 -0.059 0.000 1.232 282 L HN 0.967 nan 8.230 nan 0.000 0.413 283 A N 5.272 128.010 122.820 -0.136 0.000 2.260 283 A HA 0.731 5.053 4.320 0.004 0.000 0.314 283 A C -1.005 176.401 177.584 -0.296 0.000 1.257 283 A CA -0.497 51.454 52.037 -0.143 0.000 0.871 283 A CB 0.925 19.891 19.000 -0.056 0.000 1.166 283 A HN 0.515 nan 8.150 nan 0.000 0.522 284 V N 4.757 124.468 119.914 -0.339 0.000 2.334 284 V HA 0.217 4.340 4.120 0.004 0.000 0.281 284 V C 0.567 176.615 176.094 -0.077 0.000 1.016 284 V CA -0.084 61.933 62.300 -0.472 0.000 0.832 284 V CB 1.107 32.429 31.823 -0.835 0.000 0.999 284 V HN 0.884 nan 8.190 nan 0.000 0.439 285 L N 3.528 124.699 121.223 -0.086 0.000 2.607 285 L HA 0.438 4.780 4.340 0.004 0.000 0.228 285 L C 1.288 178.179 176.870 0.034 0.000 1.123 285 L CA 0.083 54.910 54.840 -0.021 0.000 0.890 285 L CB 0.153 42.053 42.059 -0.266 0.000 1.103 285 L HN 0.688 nan 8.230 nan 0.000 0.468 286 A N 0.784 123.713 122.820 0.182 0.000 2.401 286 A HA 0.420 4.742 4.320 0.004 0.000 0.259 286 A C 0.797 178.593 177.584 0.353 0.000 1.103 286 A CA -0.242 51.946 52.037 0.253 0.000 0.789 286 A CB 0.294 19.541 19.000 0.411 0.000 1.035 286 A HN 0.342 nan 8.150 nan 0.000 0.491 287 S N 2.298 118.150 115.700 0.253 0.000 2.589 287 S HA 0.164 4.636 4.470 0.004 0.000 0.265 287 S C 1.092 175.866 174.600 0.288 0.000 1.342 287 S CA 0.139 58.495 58.200 0.261 0.000 1.005 287 S CB 0.926 64.240 63.200 0.189 0.000 0.909 287 S HN 0.659 nan 8.310 nan 0.000 0.555 288 S N 1.402 117.252 115.700 0.251 0.000 2.402 288 S HA -0.072 4.400 4.470 0.004 0.000 0.229 288 S C 2.111 176.790 174.600 0.131 0.000 1.021 288 S CA 1.206 59.537 58.200 0.218 0.000 0.974 288 S CB -0.600 62.704 63.200 0.173 0.000 0.800 288 S HN 0.761 nan 8.310 nan 0.000 0.484 289 S N 1.707 117.478 115.700 0.117 0.000 2.382 289 S HA -0.105 4.367 4.470 0.004 0.000 0.228 289 S C 1.777 176.420 174.600 0.072 0.000 1.027 289 S CA 0.932 59.177 58.200 0.075 0.000 0.991 289 S CB -0.239 63.009 63.200 0.081 0.000 0.823 289 S HN 0.581 nan 8.310 nan 0.000 0.469 290 E N 0.854 121.152 120.200 0.163 0.000 2.072 290 E HA -0.012 4.340 4.350 0.004 0.000 0.190 290 E C 1.967 178.661 176.600 0.158 0.000 0.982 290 E CA 0.837 57.415 56.400 0.296 0.000 0.803 290 E CB -0.247 29.637 29.700 0.307 0.000 0.755 290 E HN 0.456 nan 8.360 nan 0.000 0.453 291 I N 1.258 121.868 120.570 0.068 0.000 2.286 291 I HA -0.259 3.914 4.170 0.004 0.000 0.248 291 I C 2.504 178.602 176.117 -0.032 0.000 1.115 291 I CA 0.924 62.212 61.300 -0.020 0.000 1.392 291 I CB -0.230 37.779 38.000 0.014 0.000 1.065 291 I HN 0.081 nan 8.210 nan 0.000 0.418 292 A N 0.196 123.003 122.820 -0.023 0.000 1.930 292 A HA -0.154 4.169 4.320 0.004 0.000 0.217 292 A C 1.409 178.929 177.584 -0.107 0.000 1.175 292 A CA 0.761 52.768 52.037 -0.050 0.000 0.627 292 A CB -0.573 18.407 19.000 -0.032 0.000 0.815 292 A HN 0.431 nan 8.150 nan 0.000 0.443 293 N N 0.678 119.265 118.700 -0.188 0.000 2.412 293 N HA -0.031 4.711 4.740 0.004 0.000 0.279 293 N C 0.699 176.054 175.510 -0.258 0.000 1.287 293 N CA 0.203 53.031 53.050 -0.370 0.000 0.948 293 N CB 0.922 38.855 38.487 -0.922 0.000 1.255 293 N HN 0.346 nan 8.380 nan 0.000 0.485 294 Q N 3.626 123.325 119.800 -0.169 0.000 2.226 294 Q HA -0.040 4.302 4.340 0.004 0.000 0.204 294 Q C 1.500 177.461 176.000 -0.065 0.000 0.975 294 Q CA 1.515 57.264 55.803 -0.091 0.000 0.866 294 Q CB 0.106 28.803 28.738 -0.067 0.000 0.915 294 Q HN 0.560 nan 8.270 nan 0.000 0.440 295 R N -1.348 119.089 120.500 -0.106 0.000 2.148 295 R HA 0.004 4.347 4.340 0.004 0.000 0.223 295 R C 1.688 178.087 176.300 0.166 0.000 1.088 295 R CA 0.865 56.962 56.100 -0.005 0.000 0.985 295 R CB -0.104 30.181 30.300 -0.024 0.000 0.880 295 R HN 0.364 nan 8.270 nan 0.000 0.451 296 F N 0.304 120.222 119.950 -0.054 0.000 2.641 296 F HA 0.020 4.548 4.527 0.003 0.000 0.298 296 F C 1.466 177.194 175.800 -0.121 0.000 1.146 296 F CA 0.054 58.009 58.000 -0.074 0.000 1.464 296 F CB 0.057 39.011 39.000 -0.076 0.000 1.101 296 F HN 0.238 nan 8.300 nan 0.000 0.585 297 G N 1.973 110.819 108.800 0.076 0.000 2.356 297 G HA2 -0.338 3.624 3.960 0.004 0.000 0.296 297 G HA3 -0.338 3.624 3.960 0.004 0.000 0.296 297 G C -0.120 174.744 174.900 -0.060 0.000 1.022 297 G CA -0.021 45.075 45.100 -0.008 0.000 0.961 297 G HN 0.363 nan 8.290 nan 0.000 0.510 298 M N 1.716 121.252 119.600 -0.108 0.000 2.060 298 M HA 0.290 4.773 4.480 0.004 0.000 0.342 298 M C -2.017 174.223 176.300 -0.100 0.000 1.031 298 M CA -1.828 53.278 55.300 -0.323 0.000 0.981 298 M CB 1.857 33.995 32.600 -0.770 0.000 1.376 298 M HN 0.017 nan 8.290 nan 0.000 0.397 299 P HA -0.007 nan 4.420 nan 0.000 0.271 299 P C -0.786 176.698 177.300 0.306 0.000 1.216 299 P CA -0.026 63.195 63.100 0.202 0.000 0.771 299 P CB 0.786 32.617 31.700 0.218 0.000 0.864 300 D N 2.689 123.155 120.400 0.109 0.000 2.551 300 D HA -0.007 4.635 4.640 0.004 0.000 0.223 300 D C 0.740 176.987 176.300 -0.088 0.000 1.144 300 D CA -0.455 53.473 54.000 -0.120 0.000 1.025 300 D CB -0.702 39.979 40.800 -0.197 0.000 1.085 300 D HN 0.347 nan 8.370 nan 0.000 0.506 301 Y N 1.408 121.704 120.300 -0.007 0.000 2.490 301 Y HA 0.133 4.686 4.550 0.004 0.000 0.281 301 Y C 0.836 176.856 175.900 0.201 0.000 1.174 301 Y CA -0.246 57.941 58.100 0.144 0.000 1.295 301 Y CB -0.608 37.907 38.460 0.092 0.000 1.062 301 Y HN 0.141 nan 8.280 nan 0.000 0.522 302 F N -1.176 118.466 119.950 -0.512 0.000 2.746 302 F HA 0.502 5.031 4.527 0.003 0.000 0.313 302 F C 1.466 176.985 175.800 -0.469 0.000 1.095 302 F CA -0.665 57.072 58.000 -0.439 0.000 1.224 302 F CB -0.119 38.480 39.000 -0.669 0.000 1.060 302 F HN -0.247 nan 8.300 nan 0.000 0.584 303 R N 1.184 121.157 120.500 -0.878 0.000 2.334 303 R HA 0.225 4.568 4.340 0.004 0.000 0.216 303 R C -0.228 175.921 176.300 -0.251 0.000 0.905 303 R CA 0.172 55.841 56.100 -0.717 0.000 1.064 303 R CB 0.191 30.049 30.300 -0.736 0.000 1.046 303 R HN 0.562 nan 8.270 nan 0.000 0.508 304 Q N -1.077 118.635 119.800 -0.147 0.000 2.416 304 Q HA 0.434 4.776 4.340 0.004 0.000 0.281 304 Q C -1.240 174.792 176.000 0.053 0.000 1.067 304 Q CA -0.850 54.941 55.803 -0.019 0.000 0.809 304 Q CB 1.811 30.538 28.738 -0.018 0.000 1.418 304 Q HN -0.220 nan 8.270 nan 0.000 0.411 305 S N -0.185 115.546 115.700 0.051 0.000 2.617 305 S HA 0.897 5.369 4.470 0.004 0.000 0.269 305 S C -0.079 174.542 174.600 0.035 0.000 1.292 305 S CA 0.228 58.462 58.200 0.056 0.000 1.010 305 S CB 1.202 64.420 63.200 0.030 0.000 0.944 305 S HN 0.859 nan 8.310 nan 0.000 0.536 306 G N 0.152 108.952 108.800 0.001 0.000 2.356 306 G HA2 0.487 4.449 3.960 0.004 0.000 0.294 306 G HA3 0.487 4.449 3.960 0.004 0.000 0.294 306 G C -1.589 173.089 174.900 -0.370 0.000 1.423 306 G CA -0.666 44.318 45.100 -0.194 0.000 0.806 306 G HN 0.587 nan 8.290 nan 0.000 0.527 307 T N 0.523 114.733 114.554 -0.572 0.000 2.797 307 T HA 0.627 4.979 4.350 0.004 0.000 0.279 307 T C -1.529 172.763 174.700 -0.680 0.000 0.991 307 T CA -0.026 61.812 62.100 -0.437 0.000 0.979 307 T CB 0.937 69.678 68.868 -0.212 0.000 0.943 307 T HN 0.371 nan 8.240 nan 0.000 0.444 308 Y N 1.627 121.936 120.300 0.014 0.000 2.373 308 Y HA 0.516 5.068 4.550 0.003 0.000 0.327 308 Y C 1.039 176.971 175.900 0.053 0.000 1.036 308 Y CA -0.518 57.623 58.100 0.069 0.000 1.265 308 Y CB 1.186 39.751 38.460 0.174 0.000 1.108 308 Y HN 1.011 nan 8.280 nan 0.000 0.471 309 G N 1.291 110.167 108.800 0.127 0.000 2.591 309 G HA2 -0.355 3.608 3.960 0.004 0.000 0.298 309 G HA3 -0.355 3.608 3.960 0.004 0.000 0.298 309 G C 1.157 176.093 174.900 0.061 0.000 1.195 309 G CA 0.633 45.786 45.100 0.088 0.000 0.989 309 G HN 0.515 nan 8.290 nan 0.000 0.551 310 S N 0.432 116.170 115.700 0.064 0.000 2.527 310 S HA 0.314 4.787 4.470 0.004 0.000 0.222 310 S C 1.235 175.860 174.600 0.041 0.000 0.985 310 S CA 0.587 58.813 58.200 0.042 0.000 0.921 310 S CB 0.028 63.251 63.200 0.039 0.000 0.772 310 S HN 0.472 nan 8.310 nan 0.000 0.529 311 I N 2.002 122.614 120.570 0.069 0.000 2.428 311 I HA 0.200 4.372 4.170 0.004 0.000 0.289 311 I C -0.142 175.986 176.117 0.019 0.000 1.019 311 I CA 0.005 61.333 61.300 0.047 0.000 1.351 311 I CB 1.419 39.466 38.000 0.079 0.000 1.412 311 I HN -0.085 nan 8.210 nan 0.000 0.513 312 T N 5.596 120.131 114.554 -0.032 0.000 2.792 312 T HA 0.501 4.853 4.350 0.004 0.000 0.280 312 T C -0.442 174.204 174.700 -0.090 0.000 0.990 312 T CA -0.421 61.649 62.100 -0.050 0.000 0.960 312 T CB 1.636 70.482 68.868 -0.036 0.000 0.939 312 T HN 0.188 nan 8.240 nan 0.000 0.439 313 V N 3.280 123.144 119.914 -0.085 0.000 2.604 313 V HA 0.533 4.655 4.120 0.004 0.000 0.305 313 V C -0.077 176.012 176.094 -0.008 0.000 1.043 313 V CA -0.839 61.394 62.300 -0.112 0.000 0.888 313 V CB 1.944 33.617 31.823 -0.251 0.000 0.995 313 V HN 0.815 nan 8.190 nan 0.000 0.429 314 E N 1.989 122.196 120.200 0.012 0.000 2.199 314 E HA 0.596 4.948 4.350 0.004 0.000 0.269 314 E C -1.163 175.483 176.600 0.076 0.000 0.899 314 E CA -0.241 56.183 56.400 0.040 0.000 0.772 314 E CB 2.048 31.767 29.700 0.031 0.000 1.155 314 E HN 0.676 nan 8.360 nan 0.000 0.408 315 S N 3.539 119.294 115.700 0.091 0.000 2.503 315 S HA 0.546 5.018 4.470 0.004 0.000 0.301 315 S C -1.450 173.243 174.600 0.156 0.000 1.087 315 S CA -0.791 57.489 58.200 0.133 0.000 1.042 315 S CB 0.602 63.864 63.200 0.105 0.000 1.043 315 S HN 0.468 nan 8.310 nan 0.000 0.489 316 K N 3.320 123.846 120.400 0.211 0.000 2.553 316 K HA 0.407 4.729 4.320 0.004 0.000 0.250 316 K C -0.952 175.773 176.600 0.209 0.000 0.953 316 K CA -0.796 55.598 56.287 0.178 0.000 0.800 316 K CB 1.490 34.053 32.500 0.105 0.000 1.243 316 K HN 0.662 nan 8.250 nan 0.000 0.435 317 M N 3.663 123.350 119.600 0.146 0.000 2.200 317 M HA 0.066 4.548 4.480 0.004 0.000 0.355 317 M C 0.168 176.409 176.300 -0.099 0.000 1.283 317 M CA 0.445 55.690 55.300 -0.091 0.000 1.124 317 M CB 1.080 33.606 32.600 -0.122 0.000 1.625 317 M HN 0.994 nan 8.290 nan 0.000 0.463 318 T N 2.063 116.522 114.554 -0.159 0.000 2.281 318 T HA 0.376 4.728 4.350 0.004 0.000 0.180 318 T C 0.117 174.757 174.700 -0.100 0.000 0.683 318 T CA -0.458 61.591 62.100 -0.086 0.000 1.735 318 T CB -0.152 68.691 68.868 -0.043 0.000 3.036 318 T HN 0.751 nan 8.240 nan 0.000 0.399 319 Q N 0.609 120.359 119.800 -0.082 0.000 2.185 319 Q HA 0.614 4.956 4.340 0.004 0.000 0.225 319 Q C -0.908 175.044 176.000 -0.081 0.000 0.983 319 Q CA -0.866 54.898 55.803 -0.066 0.000 0.950 319 Q CB 0.777 29.492 28.738 -0.038 0.000 1.176 319 Q HN 0.514 nan 8.270 nan 0.000 0.510 320 Q N 0.503 120.271 119.800 -0.054 0.000 2.290 320 Q HA 0.473 4.816 4.340 0.004 0.000 0.269 320 Q C -1.506 174.478 176.000 -0.027 0.000 1.016 320 Q CA -0.555 55.221 55.803 -0.045 0.000 0.754 320 Q CB 2.476 31.189 28.738 -0.042 0.000 1.247 320 Q HN 0.363 nan 8.270 nan 0.000 0.451 321 V N 1.336 121.239 119.914 -0.019 0.000 2.459 321 V HA 0.524 4.646 4.120 0.004 0.000 0.295 321 V C 0.482 176.568 176.094 -0.013 0.000 1.029 321 V CA -0.694 61.598 62.300 -0.013 0.000 0.874 321 V CB 1.740 33.558 31.823 -0.008 0.000 0.985 321 V HN 0.866 nan 8.190 nan 0.000 0.438 322 G N 3.613 112.404 108.800 -0.015 0.000 2.364 322 G HA2 0.450 4.412 3.960 0.004 0.000 0.267 322 G HA3 0.450 4.412 3.960 0.004 0.000 0.267 322 G C 0.373 175.260 174.900 -0.022 0.000 1.233 322 G CA -0.300 44.788 45.100 -0.019 0.000 0.885 322 G HN 0.749 nan 8.290 nan 0.000 0.490 323 L N 2.037 123.242 121.223 -0.029 0.000 2.664 323 L HA 0.374 4.716 4.340 0.004 0.000 0.233 323 L C 1.350 178.188 176.870 -0.053 0.000 1.113 323 L CA 0.552 55.368 54.840 -0.039 0.000 0.896 323 L CB -0.358 41.674 42.059 -0.044 0.000 1.163 323 L HN 0.911 nan 8.230 nan 0.000 0.497 324 G N -0.347 108.423 108.800 -0.049 0.000 2.555 324 G HA2 -0.141 3.821 3.960 0.004 0.000 0.686 324 G HA3 -0.141 3.821 3.960 0.004 0.000 0.686 324 G C -0.478 174.384 174.900 -0.063 0.000 1.275 324 G CA -0.610 44.458 45.100 -0.053 0.000 0.871 324 G HN 0.129 nan 8.290 nan 0.000 0.603 325 D N -0.831 119.535 120.400 -0.058 0.000 2.737 325 D HA -0.083 4.559 4.640 0.004 0.000 0.233 325 D C 1.932 178.201 176.300 -0.052 0.000 1.155 325 D CA 3.413 57.378 54.000 -0.059 0.000 0.667 325 D CB -1.298 39.452 40.800 -0.083 0.000 1.060 325 D HN 2.431 nan 8.370 nan 0.000 0.427 326 G N -0.854 107.922 108.800 -0.040 0.000 2.257 326 G HA2 -0.380 3.583 3.960 0.004 0.000 0.267 326 G HA3 -0.380 3.583 3.960 0.004 0.000 0.267 326 G C 0.554 175.436 174.900 -0.030 0.000 0.984 326 G CA 0.414 45.497 45.100 -0.029 0.000 0.626 326 G HN 0.568 nan 8.290 nan 0.000 0.540 327 I N 1.742 122.283 120.570 -0.047 0.000 2.618 327 I HA 0.287 4.459 4.170 0.004 0.000 0.284 327 I C 0.833 176.931 176.117 -0.032 0.000 1.146 327 I CA 0.339 61.611 61.300 -0.046 0.000 1.425 327 I CB 0.667 38.611 38.000 -0.092 0.000 1.383 327 I HN 0.076 nan 8.210 nan 0.000 0.562 328 M N 4.956 124.545 119.600 -0.018 0.000 2.598 328 M HA 0.564 5.046 4.480 0.004 0.000 0.317 328 M C -0.558 175.737 176.300 -0.009 0.000 1.179 328 M CA -0.653 54.638 55.300 -0.015 0.000 0.936 328 M CB 2.110 34.702 32.600 -0.013 0.000 1.713 328 M HN 0.588 nan 8.290 nan 0.000 0.460 329 A N 2.061 124.880 122.820 -0.002 0.000 2.291 329 A HA 0.589 4.911 4.320 0.004 0.000 0.311 329 A C -1.085 176.508 177.584 0.014 0.000 1.224 329 A CA -0.676 51.371 52.037 0.017 0.000 0.821 329 A CB 0.409 19.424 19.000 0.026 0.000 1.172 329 A HN 0.692 nan 8.150 nan 0.000 0.494 330 D N 2.798 123.227 120.400 0.047 0.000 2.232 330 D HA 0.466 5.108 4.640 0.004 0.000 0.242 330 D C -0.244 176.076 176.300 0.034 0.000 1.093 330 D CA 0.408 54.421 54.000 0.022 0.000 0.845 330 D CB 1.378 42.262 40.800 0.141 0.000 1.124 330 D HN 0.513 nan 8.370 nan 0.000 0.467 331 M N 2.189 121.697 119.600 -0.153 0.000 2.404 331 M HA 0.410 4.892 4.480 0.004 0.000 0.338 331 M C -0.991 175.118 176.300 -0.317 0.000 1.150 331 M CA -0.628 54.618 55.300 -0.090 0.000 1.016 331 M CB 1.351 33.929 32.600 -0.036 0.000 1.672 331 M HN 0.299 nan 8.290 nan 0.000 0.448 332 Y N -0.681 119.679 120.300 0.100 0.000 2.698 332 Y HA 0.651 5.202 4.550 0.003 0.000 0.332 332 Y C -0.170 175.780 175.900 0.084 0.000 1.119 332 Y CA -1.049 57.116 58.100 0.108 0.000 1.109 332 Y CB 1.880 40.440 38.460 0.167 0.000 1.308 332 Y HN 0.419 nan 8.280 nan 0.000 0.499 333 T N 2.382 117.097 114.554 0.268 0.000 2.937 333 T HA 0.519 4.871 4.350 0.004 0.000 0.297 333 T C -1.126 173.680 174.700 0.177 0.000 0.991 333 T CA -0.548 61.655 62.100 0.172 0.000 0.990 333 T CB 0.472 69.407 68.868 0.111 0.000 0.991 333 T HN 0.318 nan 8.240 nan 0.000 0.440 334 L N 3.149 124.472 121.223 0.166 0.000 2.296 334 L HA 0.501 4.843 4.340 0.004 0.000 0.286 334 L C 0.132 177.071 176.870 0.115 0.000 1.023 334 L CA -0.589 54.347 54.840 0.160 0.000 0.812 334 L CB 1.459 43.650 42.059 0.221 0.000 1.223 334 L HN 0.596 nan 8.230 nan 0.000 0.421 335 T N 4.825 119.426 114.554 0.078 0.000 2.770 335 T HA 0.506 4.859 4.350 0.004 0.000 0.297 335 T C 0.023 174.730 174.700 0.012 0.000 0.997 335 T CA -0.252 61.878 62.100 0.050 0.000 0.949 335 T CB 0.469 69.361 68.868 0.041 0.000 0.941 335 T HN 0.262 nan 8.240 nan 0.000 0.457 336 I N 3.889 124.469 120.570 0.017 0.000 2.304 336 I HA 0.420 4.593 4.170 0.004 0.000 0.291 336 I C 0.616 176.731 176.117 -0.004 0.000 1.018 336 I CA -0.531 60.754 61.300 -0.025 0.000 1.260 336 I CB 0.793 38.806 38.000 0.020 0.000 1.390 336 I HN 0.273 nan 8.210 nan 0.000 0.475 337 R N 5.045 125.532 120.500 -0.022 0.000 2.562 337 R HA 0.543 4.885 4.340 0.004 0.000 0.298 337 R C -0.841 175.458 176.300 -0.001 0.000 0.961 337 R CA -0.706 55.392 56.100 -0.003 0.000 0.881 337 R CB 2.319 32.617 30.300 -0.004 0.000 1.159 337 R HN 0.593 nan 8.270 nan 0.000 0.450 338 E N 2.126 122.333 120.200 0.011 0.000 2.334 338 E HA 0.292 4.644 4.350 0.004 0.000 0.280 338 E C -1.369 175.240 176.600 0.016 0.000 0.899 338 E CA -0.600 55.810 56.400 0.016 0.000 0.813 338 E CB 1.552 31.268 29.700 0.026 0.000 1.318 338 E HN 0.773 nan 8.360 nan 0.000 0.399 339 A N 2.857 125.685 122.820 0.013 0.000 2.580 339 A HA 0.369 4.691 4.320 0.004 0.000 0.244 339 A C 1.331 178.924 177.584 0.014 0.000 1.045 339 A CA 1.385 53.429 52.037 0.012 0.000 0.761 339 A CB -0.556 18.450 19.000 0.010 0.000 0.962 339 A HN 1.338 nan 8.150 nan 0.000 0.512 340 G N 1.229 110.038 108.800 0.014 0.000 2.213 340 G HA2 -0.167 3.796 3.960 0.004 0.000 0.236 340 G HA3 -0.167 3.796 3.960 0.004 0.000 0.236 340 G C 0.119 175.030 174.900 0.017 0.000 0.991 340 G CA 0.421 45.530 45.100 0.015 0.000 0.629 340 G HN 0.927 nan 8.290 nan 0.000 0.517 341 Q N 0.054 119.866 119.800 0.020 0.000 2.359 341 Q HA 0.575 4.917 4.340 0.004 0.000 0.275 341 Q C -0.208 175.808 176.000 0.027 0.000 1.082 341 Q CA -0.688 55.129 55.803 0.024 0.000 0.849 341 Q CB 1.455 30.209 28.738 0.026 0.000 1.377 341 Q HN 0.383 nan 8.270 nan 0.000 0.452 342 K N 0.851 121.271 120.400 0.033 0.000 2.298 342 K HA 0.258 4.580 4.320 0.004 0.000 0.280 342 K C -0.315 176.313 176.600 0.047 0.000 1.032 342 K CA -0.025 56.287 56.287 0.041 0.000 0.958 342 K CB 0.531 33.061 32.500 0.051 0.000 0.978 342 K HN 0.383 nan 8.250 nan 0.000 0.472 343 T N 3.983 118.563 114.554 0.043 0.000 2.888 343 T HA 0.140 4.492 4.350 0.004 0.000 0.301 343 T C 0.147 174.887 174.700 0.065 0.000 1.001 343 T CA -0.023 62.103 62.100 0.044 0.000 1.147 343 T CB 0.159 69.046 68.868 0.032 0.000 0.931 343 T HN 0.234 nan 8.240 nan 0.000 0.541 344 I N 3.467 124.082 120.570 0.074 0.000 2.436 344 I HA 0.326 4.498 4.170 0.004 0.000 0.289 344 I C 0.469 176.646 176.117 0.100 0.000 1.010 344 I CA -0.810 60.557 61.300 0.111 0.000 1.098 344 I CB 1.811 39.886 38.000 0.125 0.000 1.266 344 I HN 0.678 nan 8.210 nan 0.000 0.434 345 S N 5.678 121.438 115.700 0.101 0.000 2.509 345 S HA 0.830 5.303 4.470 0.004 0.000 0.297 345 S C -0.539 174.130 174.600 0.115 0.000 1.118 345 S CA -0.663 57.591 58.200 0.090 0.000 1.074 345 S CB 2.256 65.490 63.200 0.057 0.000 1.038 345 S HN 0.279 nan 8.310 nan 0.000 0.498 346 V N 3.160 123.145 119.914 0.119 0.000 2.540 346 V HA 0.503 4.625 4.120 0.004 0.000 0.302 346 V C -2.659 173.500 176.094 0.109 0.000 1.035 346 V CA -2.141 60.231 62.300 0.121 0.000 0.873 346 V CB 1.727 33.626 31.823 0.127 0.000 0.992 346 V HN 0.749 nan 8.190 nan 0.000 0.428 347 P HA 0.357 nan 4.420 nan 0.000 0.287 347 P C -0.985 176.360 177.300 0.075 0.000 1.281 347 P CA -0.152 62.997 63.100 0.081 0.000 0.781 347 P CB 1.071 32.809 31.700 0.062 0.000 0.903 348 V N 4.960 124.936 119.914 0.103 0.000 2.495 348 V HA 0.342 4.464 4.120 0.004 0.000 0.298 348 V C -0.021 176.136 176.094 0.105 0.000 1.031 348 V CA -0.657 61.686 62.300 0.072 0.000 0.871 348 V CB 2.275 34.152 31.823 0.090 0.000 0.988 348 V HN 0.187 nan 8.190 nan 0.000 0.432 349 V N 4.581 124.517 119.914 0.037 0.000 2.350 349 V HA 0.389 4.511 4.120 0.004 0.000 0.285 349 V C -0.282 175.869 176.094 0.096 0.000 1.014 349 V CA -0.499 61.847 62.300 0.075 0.000 0.831 349 V CB 1.058 32.907 31.823 0.044 0.000 1.000 349 V HN 0.940 nan 8.190 nan 0.000 0.433 350 H N 4.237 123.352 119.070 0.075 0.000 2.481 350 H HA 0.651 5.210 4.556 0.005 0.000 0.333 350 H C -1.460 173.959 175.328 0.151 0.000 1.066 350 H CA -0.753 55.347 56.048 0.086 0.000 1.209 350 H CB 2.046 31.978 29.762 0.284 0.000 1.445 350 H HN 0.447 nan 8.280 nan 0.000 0.488 351 V N 5.567 125.535 119.914 0.090 0.000 2.333 351 V HA 0.174 4.296 4.120 0.004 0.000 0.274 351 V C 1.113 177.104 176.094 -0.172 0.000 1.028 351 V CA 0.256 62.554 62.300 -0.002 0.000 0.851 351 V CB 1.184 33.138 31.823 0.219 0.000 1.000 351 V HN 1.064 nan 8.190 nan 0.000 0.456 352 G N 3.985 112.577 108.800 -0.347 0.000 2.662 352 G HA2 -0.063 3.899 3.960 0.004 0.000 0.212 352 G HA3 -0.063 3.899 3.960 0.004 0.000 0.212 352 G C 0.618 175.549 174.900 0.052 0.000 1.141 352 G CA 0.091 45.067 45.100 -0.207 0.000 0.797 352 G HN 0.764 nan 8.290 nan 0.000 0.531 353 N N -0.674 118.070 118.700 0.073 0.000 2.558 353 N HA 0.137 4.880 4.740 0.004 0.000 0.281 353 N C -0.739 174.895 175.510 0.206 0.000 1.219 353 N CA -0.938 52.180 53.050 0.114 0.000 0.942 353 N CB 0.188 38.710 38.487 0.058 0.000 1.241 353 N HN 0.222 nan 8.380 nan 0.000 0.511 354 W N 3.529 124.849 121.300 0.033 0.000 2.406 354 W HA 0.474 5.136 4.660 0.002 0.000 0.308 354 W C -2.695 173.858 176.519 0.056 0.000 0.965 354 W CA -2.965 54.403 57.345 0.038 0.000 1.589 354 W CB 0.520 30.003 29.460 0.038 0.000 1.417 354 W HN 0.039 nan 8.180 nan 0.000 0.415 355 P HA -0.063 nan 4.420 nan 0.000 0.267 355 P C 0.052 177.444 177.300 0.153 0.000 1.201 355 P CA 0.471 63.702 63.100 0.219 0.000 0.775 355 P CB 1.348 33.156 31.700 0.180 0.000 0.854 356 D N 0.114 120.548 120.400 0.057 0.000 2.361 356 D HA -0.011 4.631 4.640 0.004 0.000 0.239 356 D C 0.222 176.531 176.300 0.015 0.000 1.200 356 D CA -0.378 53.609 54.000 -0.022 0.000 0.915 356 D CB -0.070 40.700 40.800 -0.051 0.000 1.170 356 D HN 0.425 nan 8.370 nan 0.000 0.444 357 Q N -1.513 118.275 119.800 -0.020 0.000 2.461 357 Q HA -0.238 4.104 4.340 0.004 0.000 0.264 357 Q C -0.427 175.614 176.000 0.069 0.000 1.085 357 Q CA 1.278 57.084 55.803 0.005 0.000 1.006 357 Q CB -2.349 26.380 28.738 -0.015 0.000 1.437 357 Q HN 0.858 nan 8.270 nan 0.000 0.514 358 T N -4.121 110.521 114.554 0.147 0.000 2.883 358 T HA 0.843 5.195 4.350 0.004 0.000 0.296 358 T C -0.927 174.001 174.700 0.379 0.000 1.117 358 T CA -0.341 61.888 62.100 0.214 0.000 1.006 358 T CB 2.612 71.613 68.868 0.222 0.000 1.191 358 T HN 0.384 nan 8.240 nan 0.000 0.508 359 A N 1.487 124.464 122.820 0.262 0.000 2.356 359 A HA 0.775 5.098 4.320 0.004 0.000 0.310 359 A C 0.268 177.832 177.584 -0.033 0.000 1.075 359 A CA -0.660 51.522 52.037 0.241 0.000 0.746 359 A CB 1.116 20.206 19.000 0.149 0.000 1.221 359 A HN 1.745 nan 8.150 nan 0.000 0.443 360 V N 1.279 120.972 119.914 -0.368 0.000 3.083 360 V HA 0.674 4.796 4.120 0.004 0.000 0.306 360 V C 0.837 176.768 176.094 -0.271 0.000 1.077 360 V CA -0.088 61.912 62.300 -0.500 0.000 1.073 360 V CB 0.830 32.080 31.823 -0.956 0.000 1.081 360 V HN 1.434 nan 8.190 nan 0.000 0.474 361 S N 1.598 117.172 115.700 -0.210 0.000 2.572 361 S HA 0.026 4.499 4.470 0.004 0.000 0.267 361 S C 1.415 175.941 174.600 -0.122 0.000 1.361 361 S CA 0.225 58.347 58.200 -0.130 0.000 1.009 361 S CB 0.564 63.700 63.200 -0.107 0.000 0.888 361 S HN 1.873 nan 8.310 nan 0.000 0.553 362 S N -0.223 115.430 115.700 -0.077 0.000 2.428 362 S HA -0.120 4.352 4.470 0.004 0.000 0.230 362 S C 1.584 176.146 174.600 -0.063 0.000 1.014 362 S CA 0.842 59.007 58.200 -0.059 0.000 0.957 362 S CB -0.662 62.514 63.200 -0.040 0.000 0.784 362 S HN 0.834 nan 8.310 nan 0.000 0.499 363 E N 0.998 121.156 120.200 -0.069 0.000 2.047 363 E HA -0.109 4.244 4.350 0.004 0.000 0.191 363 E C 1.966 178.522 176.600 -0.074 0.000 0.987 363 E CA 1.484 57.847 56.400 -0.062 0.000 0.799 363 E CB -0.185 29.480 29.700 -0.058 0.000 0.752 363 E HN 0.457 nan 8.360 nan 0.000 0.449 364 V N 0.923 120.773 119.914 -0.107 0.000 2.261 364 V HA -0.275 3.847 4.120 0.004 0.000 0.246 364 V C 2.448 178.467 176.094 -0.124 0.000 1.047 364 V CA 2.270 64.491 62.300 -0.132 0.000 1.015 364 V CB -0.927 30.771 31.823 -0.208 0.000 0.642 364 V HN 0.367 nan 8.190 nan 0.000 0.446 365 T N -0.552 113.916 114.554 -0.142 0.000 2.737 365 T HA -0.299 4.053 4.350 0.004 0.000 0.269 365 T C 1.930 176.615 174.700 -0.025 0.000 1.040 365 T CA 2.022 64.072 62.100 -0.083 0.000 1.142 365 T CB -0.236 68.600 68.868 -0.053 0.000 0.861 365 T HN 0.464 nan 8.240 nan 0.000 0.456 366 K N 0.769 121.150 120.400 -0.031 0.000 2.103 366 K HA 0.090 4.412 4.320 0.004 0.000 0.204 366 K C 2.459 179.052 176.600 -0.012 0.000 1.052 366 K CA 0.976 57.254 56.287 -0.015 0.000 0.945 366 K CB -0.229 32.259 32.500 -0.020 0.000 0.722 366 K HN 0.288 nan 8.250 nan 0.000 0.443 367 A N 0.918 123.724 122.820 -0.024 0.000 1.929 367 A HA -0.091 4.231 4.320 0.004 0.000 0.216 367 A C 1.965 179.546 177.584 -0.005 0.000 1.176 367 A CA 0.988 53.014 52.037 -0.018 0.000 0.628 367 A CB -0.494 18.488 19.000 -0.028 0.000 0.816 367 A HN 0.362 nan 8.150 nan 0.000 0.444 368 L N -0.225 120.995 121.223 -0.004 0.000 2.141 368 L HA 0.006 4.349 4.340 0.004 0.000 0.209 368 L C 2.512 179.405 176.870 0.039 0.000 1.094 368 L CA 2.030 56.885 54.840 0.025 0.000 0.763 368 L CB -0.669 41.417 42.059 0.045 0.000 0.908 368 L HN 0.313 nan 8.230 nan 0.000 0.437 369 A N -1.673 121.168 122.820 0.035 0.000 1.969 369 A HA -0.113 4.210 4.320 0.004 0.000 0.218 369 A C 2.369 179.970 177.584 0.027 0.000 1.169 369 A CA 1.660 53.719 52.037 0.038 0.000 0.635 369 A CB -0.717 18.305 19.000 0.036 0.000 0.810 369 A HN 0.502 nan 8.150 nan 0.000 0.445 370 S N -0.523 115.188 115.700 0.018 0.000 2.368 370 S HA -0.096 4.377 4.470 0.004 0.000 0.224 370 S C 1.840 176.450 174.600 0.016 0.000 1.029 370 S CA 1.297 59.506 58.200 0.014 0.000 0.988 370 S CB -0.354 62.850 63.200 0.007 0.000 0.838 370 S HN 0.475 nan 8.310 nan 0.000 0.462 371 L N 1.925 123.158 121.223 0.016 0.000 2.083 371 L HA -0.014 4.329 4.340 0.004 0.000 0.209 371 L C 2.115 178.999 176.870 0.023 0.000 1.083 371 L CA 1.509 56.359 54.840 0.017 0.000 0.752 371 L CB -0.642 41.428 42.059 0.017 0.000 0.899 371 L HN 0.118 nan 8.230 nan 0.000 0.433 372 V N -0.354 119.577 119.914 0.028 0.000 2.358 372 V HA -0.251 3.871 4.120 0.004 0.000 0.246 372 V C 2.246 178.357 176.094 0.028 0.000 1.047 372 V CA 1.870 64.188 62.300 0.029 0.000 1.035 372 V CB -0.764 31.079 31.823 0.033 0.000 0.658 372 V HN 0.426 nan 8.190 nan 0.000 0.452 373 D N -0.411 120.005 120.400 0.027 0.000 2.117 373 D HA -0.173 4.469 4.640 0.004 0.000 0.198 373 D C 2.310 178.625 176.300 0.025 0.000 0.982 373 D CA 1.201 55.217 54.000 0.026 0.000 0.828 373 D CB -0.150 40.664 40.800 0.024 0.000 0.967 373 D HN 0.481 nan 8.370 nan 0.000 0.464 374 Q N -0.116 119.697 119.800 0.021 0.000 2.050 374 Q HA -0.094 4.248 4.340 0.004 0.000 0.202 374 Q C 2.178 178.191 176.000 0.022 0.000 0.980 374 Q CA 1.637 57.451 55.803 0.019 0.000 0.840 374 Q CB -0.060 28.686 28.738 0.014 0.000 0.898 374 Q HN 0.187 nan 8.270 nan 0.000 0.424 375 T N 0.548 115.116 114.554 0.024 0.000 2.652 375 T HA -0.205 4.147 4.350 0.004 0.000 0.267 375 T C 1.845 176.566 174.700 0.036 0.000 1.039 375 T CA 1.324 63.441 62.100 0.028 0.000 1.153 375 T CB -0.448 68.437 68.868 0.029 0.000 0.863 375 T HN 0.422 nan 8.240 nan 0.000 0.428 376 A N 1.271 124.115 122.820 0.039 0.000 1.908 376 A HA -0.148 4.175 4.320 0.004 0.000 0.218 376 A C 2.210 179.826 177.584 0.053 0.000 1.181 376 A CA 2.059 54.125 52.037 0.050 0.000 0.627 376 A CB -0.662 18.364 19.000 0.043 0.000 0.818 376 A HN 0.469 nan 8.150 nan 0.000 0.445 377 E N -0.434 119.790 120.200 0.040 0.000 2.077 377 E HA -0.118 4.234 4.350 0.004 0.000 0.193 377 E C 2.076 178.697 176.600 0.036 0.000 0.989 377 E CA 1.973 58.395 56.400 0.037 0.000 0.800 377 E CB -0.495 29.221 29.700 0.027 0.000 0.746 377 E HN 0.547 nan 8.360 nan 0.000 0.452 378 T N 0.093 114.665 114.554 0.029 0.000 2.674 378 T HA -0.159 4.193 4.350 0.004 0.000 0.265 378 T C 1.802 176.512 174.700 0.017 0.000 1.039 378 T CA 1.731 63.842 62.100 0.018 0.000 1.150 378 T CB -0.294 68.581 68.868 0.012 0.000 0.864 378 T HN 0.039 nan 8.240 nan 0.000 0.427 379 K N 1.365 121.784 120.400 0.032 0.000 2.097 379 K HA 0.013 4.335 4.320 0.004 0.000 0.206 379 K C 2.326 178.982 176.600 0.094 0.000 1.049 379 K CA 1.213 57.521 56.287 0.034 0.000 0.933 379 K CB -0.220 32.327 32.500 0.079 0.000 0.717 379 K HN 0.193 nan 8.250 nan 0.000 0.442 380 R N 0.249 120.829 120.500 0.135 0.000 2.081 380 R HA -0.157 4.185 4.340 0.004 0.000 0.235 380 R C 1.953 178.334 176.300 0.135 0.000 1.131 380 R CA 1.905 58.115 56.100 0.184 0.000 0.960 380 R CB -0.483 29.885 30.300 0.113 0.000 0.856 380 R HN 0.282 nan 8.270 nan 0.000 0.436 381 N N 0.307 119.047 118.700 0.068 0.000 2.149 381 N HA -0.226 4.517 4.740 0.004 0.000 0.188 381 N C 1.824 177.346 175.510 0.020 0.000 1.019 381 N CA 1.745 54.819 53.050 0.039 0.000 0.857 381 N CB -0.168 38.330 38.487 0.019 0.000 0.997 381 N HN 0.199 nan 8.380 nan 0.000 0.426 382 M N -0.347 119.236 119.600 -0.028 0.000 2.065 382 M HA -0.190 4.292 4.480 0.004 0.000 0.259 382 M C 1.262 177.497 176.300 -0.107 0.000 1.069 382 M CA 1.681 56.912 55.300 -0.114 0.000 1.110 382 M CB -0.997 31.465 32.600 -0.231 0.000 1.328 382 M HN 0.312 nan 8.290 nan 0.000 0.405 383 Y N 0.767 121.074 120.300 0.012 0.000 2.256 383 Y HA -0.210 4.342 4.550 0.004 0.000 0.288 383 Y C 2.378 178.283 175.900 0.010 0.000 1.155 383 Y CA 1.537 59.644 58.100 0.012 0.000 1.203 383 Y CB -0.284 38.184 38.460 0.013 0.000 0.980 383 Y HN 0.422 nan 8.280 nan 0.000 0.530 384 E N -0.577 119.711 120.200 0.147 0.000 2.158 384 E HA -0.142 4.210 4.350 0.004 0.000 0.191 384 E C 2.261 178.894 176.600 0.054 0.000 0.982 384 E CA 1.192 57.645 56.400 0.088 0.000 0.823 384 E CB -0.130 29.610 29.700 0.066 0.000 0.766 384 E HN 0.458 nan 8.360 nan 0.000 0.468 385 S N 0.753 116.474 115.700 0.035 0.000 2.481 385 S HA -0.010 4.462 4.470 0.004 0.000 0.231 385 S C 1.599 176.210 174.600 0.018 0.000 0.996 385 S CA 0.546 58.757 58.200 0.017 0.000 0.942 385 S CB 0.077 63.276 63.200 -0.000 0.000 0.768 385 S HN 0.022 nan 8.310 nan 0.000 0.520 386 K N 0.928 121.346 120.400 0.031 0.000 2.374 386 K HA 0.241 4.563 4.320 0.004 0.000 0.196 386 K C 1.123 177.756 176.600 0.055 0.000 1.023 386 K CA 0.512 56.821 56.287 0.036 0.000 1.103 386 K CB -0.162 32.361 32.500 0.039 0.000 0.848 386 K HN 0.542 nan 8.250 nan 0.000 0.528 387 G N 2.681 111.516 108.800 0.057 0.000 2.295 387 G HA2 -0.274 3.688 3.960 0.004 0.000 0.287 387 G HA3 -0.274 3.688 3.960 0.004 0.000 0.287 387 G C 0.141 175.077 174.900 0.061 0.000 1.055 387 G CA 0.718 45.848 45.100 0.050 0.000 0.922 387 G HN 0.323 nan 8.290 nan 0.000 0.503 388 S N -0.601 115.156 115.700 0.095 0.000 2.573 388 S HA 0.440 4.912 4.470 0.004 0.000 0.277 388 S C 1.870 176.491 174.600 0.035 0.000 1.346 388 S CA 0.759 59.014 58.200 0.092 0.000 1.034 388 S CB 0.619 63.915 63.200 0.160 0.000 0.879 388 S HN 1.562 nan 8.310 nan 0.000 0.528 389 S N 3.025 118.732 115.700 0.012 0.000 2.603 389 S HA 0.185 4.657 4.470 0.004 0.000 0.220 389 S C 1.410 175.993 174.600 -0.030 0.000 0.967 389 S CA 0.231 58.427 58.200 -0.006 0.000 0.920 389 S CB -0.137 63.060 63.200 -0.005 0.000 0.773 389 S HN 0.825 nan 8.310 nan 0.000 0.529 390 A N 1.710 124.495 122.820 -0.057 0.000 2.081 390 A HA 0.269 4.591 4.320 0.004 0.000 0.214 390 A C 2.198 179.743 177.584 -0.065 0.000 1.158 390 A CA 0.768 52.750 52.037 -0.092 0.000 0.724 390 A CB -0.756 18.128 19.000 -0.193 0.000 0.826 390 A HN 0.902 nan 8.150 nan 0.000 0.463 391 V N -2.869 117.025 119.914 -0.033 0.000 2.720 391 V HA -0.001 4.122 4.120 0.004 0.000 0.256 391 V C 2.090 178.175 176.094 -0.014 0.000 1.082 391 V CA 1.805 64.099 62.300 -0.010 0.000 1.101 391 V CB -1.008 30.825 31.823 0.017 0.000 0.693 391 V HN 0.430 nan 8.190 nan 0.000 0.479 392 A N -0.340 122.468 122.820 -0.019 0.000 2.195 392 A HA 0.159 4.481 4.320 0.004 0.000 0.210 392 A C 1.055 178.621 177.584 -0.031 0.000 1.165 392 A CA 0.554 52.580 52.037 -0.020 0.000 0.806 392 A CB -0.219 18.772 19.000 -0.015 0.000 0.847 392 A HN 0.531 nan 8.150 nan 0.000 0.482 393 D N 0.154 120.531 120.400 -0.040 0.000 2.317 393 D HA 0.198 4.840 4.640 0.004 0.000 0.234 393 D C -0.243 176.021 176.300 -0.060 0.000 1.112 393 D CA -0.329 53.640 54.000 -0.052 0.000 0.840 393 D CB 0.789 41.556 40.800 -0.053 0.000 1.078 393 D HN 0.059 nan 8.370 nan 0.000 0.486 394 D N 1.405 121.761 120.400 -0.073 0.000 2.371 394 D HA -0.109 4.533 4.640 0.004 0.000 0.221 394 D C 1.386 177.615 176.300 -0.119 0.000 0.986 394 D CA 0.532 54.484 54.000 -0.080 0.000 0.899 394 D CB 0.394 41.146 40.800 -0.080 0.000 0.902 394 D HN 0.426 nan 8.370 nan 0.000 0.530 395 S N -1.027 114.580 115.700 -0.156 0.000 2.575 395 S HA 0.122 4.594 4.470 0.004 0.000 0.215 395 S C 0.789 175.382 174.600 -0.012 0.000 0.966 395 S CA -0.189 57.866 58.200 -0.242 0.000 0.911 395 S CB 0.718 63.711 63.200 -0.344 0.000 0.780 395 S HN -0.006 nan 8.310 nan 0.000 0.514 396 K N -0.148 120.240 120.400 -0.020 0.000 2.346 396 K HA 0.588 4.910 4.320 0.004 0.000 0.238 396 K C -0.759 175.824 176.600 -0.028 0.000 1.039 396 K CA -1.180 55.101 56.287 -0.010 0.000 0.861 396 K CB 0.707 33.175 32.500 -0.054 0.000 1.278 396 K HN -0.056 nan 8.250 nan 0.000 0.460 397 L N 0.373 121.560 121.223 -0.060 0.000 3.865 397 L HA -0.228 4.115 4.340 0.004 0.000 0.408 397 L C -0.735 176.135 176.870 0.000 0.000 1.209 397 L CA 1.105 55.911 54.840 -0.056 0.000 0.940 397 L CB -1.572 40.452 42.059 -0.058 0.000 1.971 397 L HN 0.583 nan 8.230 nan 0.000 0.899 398 R N 0.119 120.631 120.500 0.021 0.000 2.346 398 R HA 0.523 4.865 4.340 0.004 0.000 0.311 398 R C -2.186 174.132 176.300 0.031 0.000 0.983 398 R CA -1.813 54.313 56.100 0.043 0.000 0.880 398 R CB 0.868 31.222 30.300 0.091 0.000 1.100 398 R HN -0.093 nan 8.270 nan 0.000 0.453 399 P HA -0.002 nan 4.420 nan 0.000 0.268 399 P C -0.797 176.509 177.300 0.010 0.000 1.204 399 P CA -0.009 63.104 63.100 0.021 0.000 0.768 399 P CB 0.723 32.438 31.700 0.024 0.000 0.842 400 V N 5.710 125.620 119.914 -0.006 0.000 2.435 400 V HA 0.455 4.578 4.120 0.004 0.000 0.290 400 V C 0.358 176.437 176.094 -0.024 0.000 1.030 400 V CA -0.260 62.032 62.300 -0.014 0.000 0.881 400 V CB 1.133 32.939 31.823 -0.028 0.000 0.983 400 V HN 0.371 nan 8.190 nan 0.000 0.445 401 I N 4.806 125.370 120.570 -0.010 0.000 2.686 401 I HA 0.706 4.878 4.170 0.004 0.000 0.295 401 I C -0.861 175.264 176.117 0.014 0.000 1.114 401 I CA -0.436 60.837 61.300 -0.046 0.000 1.038 401 I CB 2.364 40.351 38.000 -0.022 0.000 1.238 401 I HN 1.000 nan 8.210 nan 0.000 0.420 402 H N 3.199 122.235 119.070 -0.057 0.000 3.068 402 H HA 0.648 5.206 4.556 0.004 0.000 0.342 402 H C -0.917 174.382 175.328 -0.049 0.000 1.284 402 H CA -1.123 54.891 56.048 -0.055 0.000 1.181 402 H CB 0.783 30.506 29.762 -0.065 0.000 1.898 402 H HN 0.693 nan 8.280 nan 0.000 0.540 403 C N 1.465 120.888 119.300 0.205 0.000 2.767 403 C HA 0.588 5.050 4.460 0.004 0.000 0.072 403 C C 1.830 177.033 174.990 0.355 0.000 2.295 403 C CA 0.136 59.241 59.018 0.144 0.000 1.569 403 C CB 0.169 27.858 27.740 -0.084 0.000 2.527 403 C HN 0.956 nan 8.230 nan 0.000 0.390 404 R N 0.532 121.141 120.500 0.182 0.000 2.084 404 R HA 0.341 4.683 4.340 0.004 0.000 0.209 404 R C 2.032 178.469 176.300 0.227 0.000 1.173 404 R CA 1.110 57.337 56.100 0.211 0.000 1.053 404 R CB -0.357 29.992 30.300 0.082 0.000 0.948 404 R HN 0.693 nan 8.270 nan 0.000 0.460 405 A N -0.362 122.545 122.820 0.146 0.000 2.095 405 A HA 0.256 4.579 4.320 0.004 0.000 0.212 405 A C 1.164 178.796 177.584 0.080 0.000 1.162 405 A CA 0.770 52.907 52.037 0.166 0.000 0.753 405 A CB 0.169 19.122 19.000 -0.079 0.000 0.840 405 A HN 0.587 nan 8.150 nan 0.000 0.468 406 G N -0.933 107.897 108.800 0.049 0.000 2.182 406 G HA2 -0.173 3.790 3.960 0.004 0.000 0.248 406 G HA3 -0.173 3.790 3.960 0.004 0.000 0.248 406 G C 0.757 175.659 174.900 0.004 0.000 1.042 406 G CA 0.870 45.992 45.100 0.037 0.000 0.775 406 G HN 1.659 nan 8.290 nan 0.000 0.501 407 V N -4.660 115.237 119.914 -0.027 0.000 3.368 407 V HA 0.652 4.774 4.120 0.004 0.000 0.255 407 V C 1.866 177.934 176.094 -0.043 0.000 1.466 407 V CA 1.454 63.736 62.300 -0.031 0.000 1.095 407 V CB -0.174 31.623 31.823 -0.043 0.000 0.899 407 V HN 0.889 nan 8.190 nan 0.000 0.440 408 G N 0.899 109.655 108.800 -0.074 0.000 2.682 408 G HA2 0.082 4.044 3.960 0.004 0.000 0.221 408 G HA3 0.082 4.044 3.960 0.004 0.000 0.221 408 G C 1.453 176.296 174.900 -0.094 0.000 1.386 408 G CA 0.456 45.512 45.100 -0.074 0.000 0.909 408 G HN 0.332 nan 8.290 nan 0.000 0.558 409 R N -0.073 120.289 120.500 -0.231 0.000 2.105 409 R HA -0.032 4.310 4.340 0.004 0.000 0.239 409 R C 2.771 178.905 176.300 -0.277 0.000 1.135 409 R CA 1.736 57.558 56.100 -0.464 0.000 0.967 409 R CB -0.562 29.129 30.300 -1.015 0.000 0.861 409 R HN 0.303 nan 8.270 nan 0.000 0.442 410 T N 0.593 115.047 114.554 -0.166 0.000 2.821 410 T HA -0.110 4.242 4.350 0.004 0.000 0.267 410 T C 1.897 176.591 174.700 -0.011 0.000 1.046 410 T CA 1.337 63.395 62.100 -0.070 0.000 1.139 410 T CB -0.158 68.693 68.868 -0.028 0.000 0.871 410 T HN 0.388 nan 8.240 nan 0.000 0.454 411 A N 1.015 123.832 122.820 -0.004 0.000 1.930 411 A HA -0.129 4.194 4.320 0.004 0.000 0.217 411 A C 2.249 179.868 177.584 0.058 0.000 1.175 411 A CA 1.668 53.721 52.037 0.026 0.000 0.627 411 A CB -0.656 18.357 19.000 0.021 0.000 0.815 411 A HN 0.531 nan 8.150 nan 0.000 0.443 412 Q N -0.982 118.871 119.800 0.088 0.000 2.050 412 Q HA -0.179 4.163 4.340 0.004 0.000 0.202 412 Q C 2.008 178.104 176.000 0.159 0.000 0.980 412 Q CA 1.699 57.595 55.803 0.154 0.000 0.840 412 Q CB -0.226 28.683 28.738 0.284 0.000 0.898 412 Q HN 0.548 nan 8.270 nan 0.000 0.424 413 L N 0.604 121.930 121.223 0.172 0.000 2.017 413 L HA -0.139 4.203 4.340 0.004 0.000 0.208 413 L C 1.975 178.898 176.870 0.089 0.000 1.073 413 L CA 1.592 56.522 54.840 0.149 0.000 0.745 413 L CB -0.528 41.619 42.059 0.147 0.000 0.894 413 L HN 0.319 nan 8.230 nan 0.000 0.432 414 I N -0.369 120.241 120.570 0.067 0.000 2.127 414 I HA -0.257 3.915 4.170 0.004 0.000 0.241 414 I C 2.521 178.669 176.117 0.052 0.000 1.075 414 I CA 1.455 62.786 61.300 0.051 0.000 1.334 414 I CB -1.245 36.779 38.000 0.041 0.000 1.040 414 I HN 0.433 nan 8.210 nan 0.000 0.405 415 G N 0.503 109.337 108.800 0.056 0.000 2.469 415 G HA2 -0.295 3.668 3.960 0.004 0.000 0.220 415 G HA3 -0.295 3.668 3.960 0.004 0.000 0.220 415 G C 1.814 176.744 174.900 0.051 0.000 1.136 415 G CA 0.979 46.110 45.100 0.052 0.000 0.759 415 G HN 0.525 nan 8.290 nan 0.000 0.562 416 A N 0.307 123.162 122.820 0.058 0.000 1.930 416 A HA 0.147 4.470 4.320 0.004 0.000 0.217 416 A C 2.444 180.053 177.584 0.041 0.000 1.175 416 A CA 1.589 53.656 52.037 0.049 0.000 0.627 416 A CB -0.286 18.748 19.000 0.057 0.000 0.815 416 A HN 0.392 nan 8.150 nan 0.000 0.443 417 M N -1.065 118.561 119.600 0.045 0.000 2.229 417 M HA -0.167 4.316 4.480 0.004 0.000 0.264 417 M C 2.263 178.582 176.300 0.033 0.000 1.063 417 M CA 1.119 56.442 55.300 0.038 0.000 1.114 417 M CB -0.612 32.012 32.600 0.039 0.000 1.387 417 M HN 0.548 nan 8.290 nan 0.000 0.420 418 C N 0.378 119.699 119.300 0.034 0.000 2.429 418 C HA -0.132 4.331 4.460 0.004 0.000 0.277 418 C C 2.750 177.757 174.990 0.028 0.000 1.262 418 C CA 0.850 59.887 59.018 0.031 0.000 1.733 418 C CB -0.823 26.936 27.740 0.032 0.000 2.010 418 C HN 0.572 nan 8.230 nan 0.000 0.483 419 M N 0.523 120.140 119.600 0.029 0.000 2.460 419 M HA -0.127 4.355 4.480 0.004 0.000 0.263 419 M C 1.779 178.092 176.300 0.021 0.000 1.071 419 M CA 1.191 56.507 55.300 0.026 0.000 1.096 419 M CB -0.928 31.688 32.600 0.027 0.000 1.408 419 M HN 0.565 nan 8.290 nan 0.000 0.463 420 N N 0.202 118.915 118.700 0.022 0.000 2.250 420 N HA -0.088 4.654 4.740 0.004 0.000 0.181 420 N C 0.454 175.974 175.510 0.018 0.000 1.017 420 N CA 0.147 53.208 53.050 0.018 0.000 0.866 420 N CB 0.289 38.788 38.487 0.020 0.000 0.985 420 N HN 0.205 nan 8.380 nan 0.000 0.429 421 D N 0.738 121.150 120.400 0.020 0.000 2.412 421 D HA -0.033 4.609 4.640 0.004 0.000 0.257 421 D C 0.622 176.931 176.300 0.016 0.000 1.217 421 D CA 0.118 54.129 54.000 0.018 0.000 0.897 421 D CB 0.831 41.643 40.800 0.020 0.000 1.132 421 D HN 0.219 nan 8.370 nan 0.000 0.493 422 S N 3.369 119.078 115.700 0.014 0.000 2.660 422 S HA 0.008 4.481 4.470 0.004 0.000 0.223 422 S C 1.272 175.880 174.600 0.013 0.000 0.963 422 S CA 0.129 58.337 58.200 0.013 0.000 0.932 422 S CB 0.135 63.342 63.200 0.011 0.000 0.775 422 S HN 0.475 nan 8.310 nan 0.000 0.531 423 R N 0.767 121.275 120.500 0.013 0.000 2.365 423 R HA 0.276 4.618 4.340 0.004 0.000 0.223 423 R C 0.204 176.512 176.300 0.013 0.000 0.899 423 R CA -0.039 56.068 56.100 0.012 0.000 1.059 423 R CB 0.030 30.337 30.300 0.011 0.000 1.086 423 R HN 0.289 nan 8.270 nan 0.000 0.522 424 N N 1.212 119.921 118.700 0.015 0.000 2.389 424 N HA 0.050 4.792 4.740 0.004 0.000 0.237 424 N C -0.683 174.838 175.510 0.018 0.000 1.148 424 N CA 0.173 53.233 53.050 0.017 0.000 0.854 424 N CB 0.649 39.148 38.487 0.020 0.000 1.115 424 N HN -0.011 nan 8.380 nan 0.000 0.492 425 S N 1.457 117.167 115.700 0.016 0.000 2.546 425 S HA -0.005 4.467 4.470 0.004 0.000 0.290 425 S C 0.921 175.532 174.600 0.017 0.000 1.290 425 S CA -0.079 58.131 58.200 0.018 0.000 1.069 425 S CB 0.815 64.024 63.200 0.015 0.000 0.846 425 S HN 0.264 nan 8.310 nan 0.000 0.495 426 Q N -1.728 118.085 119.800 0.021 0.000 2.342 426 Q HA -0.197 4.145 4.340 0.004 0.000 0.196 426 Q C -0.421 175.590 176.000 0.018 0.000 0.629 426 Q CA 0.511 56.325 55.803 0.019 0.000 1.365 426 Q CB -1.800 26.947 28.738 0.013 0.000 1.406 426 Q HN 0.698 nan 8.270 nan 0.000 0.840 427 L N 2.144 123.379 121.223 0.021 0.000 2.313 427 L HA 0.357 4.699 4.340 0.004 0.000 0.282 427 L C 0.719 177.605 176.870 0.026 0.000 1.092 427 L CA 0.381 55.233 54.840 0.021 0.000 0.831 427 L CB 0.937 43.009 42.059 0.022 0.000 1.159 427 L HN 0.241 nan 8.230 nan 0.000 0.442 428 S N 3.408 119.120 115.700 0.021 0.000 2.645 428 S HA 0.267 4.739 4.470 0.004 0.000 0.266 428 S C 1.184 175.801 174.600 0.029 0.000 1.258 428 S CA -0.463 57.751 58.200 0.024 0.000 0.990 428 S CB 1.290 64.496 63.200 0.009 0.000 0.967 428 S HN 0.453 nan 8.310 nan 0.000 0.556 429 V N 0.991 120.926 119.914 0.036 0.000 2.515 429 V HA -0.114 4.008 4.120 0.004 0.000 0.250 429 V C 2.738 178.850 176.094 0.029 0.000 1.058 429 V CA 2.181 64.505 62.300 0.041 0.000 1.064 429 V CB -1.122 30.733 31.823 0.055 0.000 0.675 429 V HN 1.023 nan 8.190 nan 0.000 0.461 430 E N -0.064 120.147 120.200 0.019 0.000 2.077 430 E HA -0.250 4.102 4.350 0.004 0.000 0.193 430 E C 1.874 178.483 176.600 0.015 0.000 0.989 430 E CA 1.488 57.896 56.400 0.013 0.000 0.800 430 E CB -0.034 29.669 29.700 0.004 0.000 0.746 430 E HN 0.591 nan 8.360 nan 0.000 0.452 431 D N 0.286 120.695 120.400 0.015 0.000 2.092 431 D HA -0.204 4.438 4.640 0.004 0.000 0.193 431 D C 2.118 178.430 176.300 0.020 0.000 0.994 431 D CA 1.288 55.297 54.000 0.015 0.000 0.828 431 D CB -0.268 40.541 40.800 0.015 0.000 0.963 431 D HN 0.293 nan 8.370 nan 0.000 0.450 432 M N 0.365 119.979 119.600 0.025 0.000 2.115 432 M HA -0.195 4.287 4.480 0.004 0.000 0.258 432 M C 2.490 178.808 176.300 0.029 0.000 1.071 432 M CA 1.358 56.675 55.300 0.029 0.000 1.100 432 M CB -0.529 32.091 32.600 0.034 0.000 1.292 432 M HN -0.094 nan 8.290 nan 0.000 0.415 433 V N -0.359 119.573 119.914 0.029 0.000 2.343 433 V HA -0.241 3.881 4.120 0.004 0.000 0.247 433 V C 2.386 178.496 176.094 0.026 0.000 1.051 433 V CA 2.017 64.334 62.300 0.028 0.000 1.036 433 V CB -0.831 31.009 31.823 0.028 0.000 0.654 433 V HN 0.440 nan 8.190 nan 0.000 0.451 434 S N -0.334 115.379 115.700 0.022 0.000 2.359 434 S HA -0.336 4.136 4.470 0.004 0.000 0.222 434 S C 2.018 176.631 174.600 0.022 0.000 1.038 434 S CA 2.037 60.249 58.200 0.020 0.000 1.051 434 S CB -0.442 62.767 63.200 0.015 0.000 0.944 434 S HN 0.675 nan 8.310 nan 0.000 0.433 435 Q N 0.112 119.925 119.800 0.021 0.000 2.135 435 Q HA -0.079 4.263 4.340 0.004 0.000 0.204 435 Q C 2.253 178.270 176.000 0.028 0.000 0.981 435 Q CA 1.247 57.064 55.803 0.022 0.000 0.856 435 Q CB -0.280 28.471 28.738 0.022 0.000 0.902 435 Q HN 0.552 nan 8.270 nan 0.000 0.425 436 M N -0.317 119.302 119.600 0.031 0.000 2.132 436 M HA -0.134 4.349 4.480 0.004 0.000 0.263 436 M C 2.077 178.400 176.300 0.039 0.000 1.065 436 M CA 1.423 56.744 55.300 0.035 0.000 1.122 436 M CB -0.108 32.512 32.600 0.034 0.000 1.365 436 M HN 0.113 nan 8.290 nan 0.000 0.411 437 R N -0.449 120.074 120.500 0.038 0.000 2.090 437 R HA -0.054 4.288 4.340 0.004 0.000 0.228 437 R C 2.019 178.352 176.300 0.055 0.000 1.110 437 R CA 1.060 57.189 56.100 0.048 0.000 0.973 437 R CB -0.378 29.947 30.300 0.042 0.000 0.869 437 R HN 0.229 nan 8.270 nan 0.000 0.440 438 V N 0.981 120.917 119.914 0.036 0.000 2.809 438 V HA -0.164 3.958 4.120 0.004 0.000 0.256 438 V C 1.739 177.841 176.094 0.013 0.000 1.080 438 V CA 1.533 63.845 62.300 0.019 0.000 1.102 438 V CB -0.308 31.520 31.823 0.009 0.000 0.705 438 V HN 0.345 nan 8.190 nan 0.000 0.475 439 Q N -1.077 118.741 119.800 0.030 0.000 2.356 439 Q HA 0.148 4.491 4.340 0.004 0.000 0.205 439 Q C 2.045 178.075 176.000 0.050 0.000 0.901 439 Q CA 0.291 56.115 55.803 0.035 0.000 0.938 439 Q CB 0.577 29.340 28.738 0.043 0.000 1.081 439 Q HN 0.589 nan 8.270 nan 0.000 0.517 440 R N 0.078 120.619 120.500 0.070 0.000 4.480 440 R HA 0.083 4.425 4.340 0.004 0.000 0.131 440 R C -0.972 175.437 176.300 0.181 0.000 1.015 440 R CA 0.904 57.062 56.100 0.096 0.000 0.941 440 R CB 0.795 31.134 30.300 0.065 0.000 1.426 440 R HN 0.240 nan 8.270 nan 0.000 0.435 441 N N -2.110 116.679 118.700 0.149 0.000 3.049 441 N HA 0.135 4.878 4.740 0.004 0.000 0.244 441 N C 0.030 175.597 175.510 0.095 0.000 1.203 441 N CA -0.181 52.979 53.050 0.183 0.000 0.945 441 N CB 0.782 39.328 38.487 0.097 0.000 1.616 441 N HN 0.159 nan 8.380 nan 0.000 0.505 442 G N 0.029 108.887 108.800 0.097 0.000 2.601 442 G HA2 -0.107 3.856 3.960 0.004 0.000 0.214 442 G HA3 -0.107 3.856 3.960 0.004 0.000 0.214 442 G C 0.502 175.414 174.900 0.020 0.000 1.132 442 G CA 0.729 45.861 45.100 0.054 0.000 0.761 442 G HN 0.629 nan 8.290 nan 0.000 0.550 443 I N 0.150 120.723 120.570 0.006 0.000 3.427 443 I HA 0.162 4.335 4.170 0.004 0.000 0.288 443 I C 1.016 177.126 176.117 -0.011 0.000 1.249 443 I CA -0.138 61.151 61.300 -0.018 0.000 1.421 443 I CB -0.785 37.187 38.000 -0.047 0.000 1.086 443 I HN 0.106 nan 8.210 nan 0.000 0.448 444 M N 2.230 121.833 119.600 0.005 0.000 2.394 444 M HA -0.063 4.419 4.480 0.004 0.000 0.394 444 M C 0.441 176.747 176.300 0.010 0.000 1.611 444 M CA 0.797 56.102 55.300 0.009 0.000 0.941 444 M CB -0.655 31.959 32.600 0.023 0.000 2.094 444 M HN 0.037 nan 8.290 nan 0.000 0.485 445 V N 3.421 123.339 119.914 0.007 0.000 5.149 445 V HA -0.232 3.891 4.120 0.004 0.000 0.365 445 V C 1.108 177.205 176.094 0.005 0.000 0.607 445 V CA 0.897 63.207 62.300 0.016 0.000 1.433 445 V CB -1.709 30.131 31.823 0.027 0.000 1.723 445 V HN 1.007 nan 8.190 nan 0.000 0.491 446 Q N 2.668 122.463 119.800 -0.009 0.000 1.922 446 Q HA -0.044 4.299 4.340 0.004 0.000 0.201 446 Q C 1.158 177.154 176.000 -0.008 0.000 0.979 446 Q CA 1.049 56.839 55.803 -0.022 0.000 0.841 446 Q CB 0.281 28.989 28.738 -0.050 0.000 0.903 446 Q HN 0.709 nan 8.270 nan 0.000 0.431 447 K N 2.072 122.474 120.400 0.003 0.000 2.326 447 K HA -0.000 4.322 4.320 0.004 0.000 0.275 447 K C 0.582 177.198 176.600 0.027 0.000 1.018 447 K CA 0.108 56.404 56.287 0.016 0.000 0.962 447 K CB 0.525 33.044 32.500 0.032 0.000 0.953 447 K HN 0.296 nan 8.250 nan 0.000 0.475 448 D N 2.201 122.615 120.400 0.023 0.000 2.178 448 D HA -0.126 4.516 4.640 0.004 0.000 0.202 448 D C 1.151 177.472 176.300 0.035 0.000 0.974 448 D CA 1.279 55.295 54.000 0.026 0.000 0.841 448 D CB 0.376 41.189 40.800 0.021 0.000 0.953 448 D HN 0.486 nan 8.370 nan 0.000 0.478 449 E N 0.732 120.955 120.200 0.039 0.000 2.265 449 E HA -0.154 4.199 4.350 0.004 0.000 0.196 449 E C 2.075 178.711 176.600 0.059 0.000 0.996 449 E CA 0.775 57.201 56.400 0.044 0.000 0.832 449 E CB -0.072 29.657 29.700 0.048 0.000 0.756 449 E HN 0.433 nan 8.360 nan 0.000 0.491 450 Q N -0.438 119.405 119.800 0.071 0.000 2.062 450 Q HA -0.022 4.321 4.340 0.004 0.000 0.196 450 Q C 2.108 178.151 176.000 0.072 0.000 0.967 450 Q CA 0.691 56.550 55.803 0.094 0.000 0.832 450 Q CB -0.140 28.661 28.738 0.105 0.000 0.899 450 Q HN 0.219 nan 8.270 nan 0.000 0.442 451 L N 1.503 122.759 121.223 0.055 0.000 2.191 451 L HA -0.173 4.169 4.340 0.004 0.000 0.212 451 L C 1.279 178.178 176.870 0.048 0.000 1.103 451 L CA 1.761 56.631 54.840 0.049 0.000 0.769 451 L CB -0.303 41.780 42.059 0.040 0.000 0.908 451 L HN 0.070 nan 8.230 nan 0.000 0.438 452 D N -0.970 119.456 120.400 0.044 0.000 2.178 452 D HA -0.135 4.507 4.640 0.004 0.000 0.202 452 D C 2.308 178.627 176.300 0.032 0.000 0.974 452 D CA 1.419 55.441 54.000 0.037 0.000 0.841 452 D CB -0.048 40.770 40.800 0.030 0.000 0.953 452 D HN 0.279 nan 8.370 nan 0.000 0.478 453 V N 0.772 120.707 119.914 0.034 0.000 2.427 453 V HA -0.175 3.948 4.120 0.004 0.000 0.248 453 V C 2.556 178.667 176.094 0.028 0.000 1.051 453 V CA 0.980 63.294 62.300 0.023 0.000 1.048 453 V CB -0.352 31.488 31.823 0.028 0.000 0.666 453 V HN 0.212 nan 8.190 nan 0.000 0.456 454 L N -0.673 120.576 121.223 0.044 0.000 2.056 454 L HA -0.153 4.189 4.340 0.004 0.000 0.207 454 L C 2.374 179.274 176.870 0.049 0.000 1.078 454 L CA 1.594 56.463 54.840 0.047 0.000 0.749 454 L CB -0.511 41.581 42.059 0.055 0.000 0.901 454 L HN 0.257 nan 8.230 nan 0.000 0.433 455 I N -0.001 120.603 120.570 0.057 0.000 2.226 455 I HA -0.320 3.852 4.170 0.004 0.000 0.245 455 I C 2.728 178.872 176.117 0.045 0.000 1.100 455 I CA 1.382 62.731 61.300 0.083 0.000 1.374 455 I CB -0.294 37.761 38.000 0.091 0.000 1.057 455 I HN 0.271 nan 8.210 nan 0.000 0.413 456 K N 1.348 121.753 120.400 0.008 0.000 2.057 456 K HA -0.157 4.165 4.320 0.004 0.000 0.207 456 K C 2.177 178.744 176.600 -0.056 0.000 1.049 456 K CA 1.295 57.559 56.287 -0.039 0.000 0.931 456 K CB -0.022 32.460 32.500 -0.029 0.000 0.714 456 K HN 0.261 nan 8.250 nan 0.000 0.440 457 L N 0.335 121.544 121.223 -0.022 0.000 2.093 457 L HA -0.132 4.210 4.340 0.004 0.000 0.208 457 L C 2.619 179.477 176.870 -0.020 0.000 1.085 457 L CA 1.115 55.942 54.840 -0.021 0.000 0.755 457 L CB -0.530 41.529 42.059 0.001 0.000 0.904 457 L HN 0.276 nan 8.230 nan 0.000 0.435 458 A N -0.153 122.673 122.820 0.011 0.000 1.902 458 A HA -0.257 4.065 4.320 0.004 0.000 0.217 458 A C 2.265 179.844 177.584 -0.007 0.000 1.181 458 A CA 1.804 53.873 52.037 0.053 0.000 0.623 458 A CB -0.496 18.585 19.000 0.134 0.000 0.818 458 A HN 0.464 nan 8.150 nan 0.000 0.443 459 E N -0.515 119.569 120.200 -0.193 0.000 2.110 459 E HA -0.128 4.224 4.350 0.004 0.000 0.193 459 E C 1.934 178.320 176.600 -0.358 0.000 0.988 459 E CA 0.959 56.950 56.400 -0.682 0.000 0.804 459 E CB -0.385 28.805 29.700 -0.850 0.000 0.745 459 E HN 0.531 nan 8.360 nan 0.000 0.458 460 G N -0.054 108.632 108.800 -0.191 0.000 2.509 460 G HA2 -0.217 3.745 3.960 0.004 0.000 0.218 460 G HA3 -0.217 3.745 3.960 0.004 0.000 0.218 460 G C 1.258 176.117 174.900 -0.070 0.000 1.124 460 G CA 0.312 45.342 45.100 -0.116 0.000 0.776 460 G HN 0.276 nan 8.290 nan 0.000 0.547 461 Q N -1.039 118.732 119.800 -0.048 0.000 2.281 461 Q HA 0.265 4.608 4.340 0.004 0.000 0.215 461 Q C 1.565 177.578 176.000 0.022 0.000 0.867 461 Q CA 0.244 56.043 55.803 -0.006 0.000 0.940 461 Q CB 0.843 29.588 28.738 0.012 0.000 1.111 461 Q HN 0.417 nan 8.270 nan 0.000 0.513 462 G N 2.535 111.354 108.800 0.031 0.000 2.160 462 G HA2 -0.333 3.630 3.960 0.004 0.000 0.251 462 G HA3 -0.333 3.630 3.960 0.004 0.000 0.251 462 G C 0.038 175.041 174.900 0.171 0.000 1.008 462 G CA 0.403 45.575 45.100 0.120 0.000 0.724 462 G HN 0.280 nan 8.290 nan 0.000 0.514 463 R N 1.176 121.776 120.500 0.166 0.000 2.438 463 R HA 0.422 4.764 4.340 0.004 0.000 0.287 463 R C -1.828 174.579 176.300 0.178 0.000 1.077 463 R CA -1.276 54.906 56.100 0.138 0.000 1.034 463 R CB 0.719 31.081 30.300 0.103 0.000 0.993 463 R HN 0.162 nan 8.270 nan 0.000 0.459 464 P HA 0.001 nan 4.420 nan 0.000 0.271 464 P C 0.131 177.428 177.300 -0.004 0.000 1.216 464 P CA 0.015 63.112 63.100 -0.005 0.000 0.776 464 P CB 0.943 32.633 31.700 -0.017 0.000 0.881 465 L N 1.383 122.554 121.223 -0.087 0.000 2.130 465 L HA 0.100 4.443 4.340 0.004 0.000 0.200 465 L C 1.309 178.158 176.870 -0.035 0.000 1.075 465 L CA 0.850 55.666 54.840 -0.040 0.000 0.768 465 L CB -0.302 41.706 42.059 -0.085 0.000 0.933 465 L HN 0.296 nan 8.230 nan 0.000 0.451 466 L N -0.497 120.688 121.223 -0.063 0.000 2.365 466 L HA 0.306 4.648 4.340 0.004 0.000 0.267 466 L C -0.320 176.530 176.870 -0.033 0.000 1.033 466 L CA -0.754 54.061 54.840 -0.042 0.000 0.802 466 L CB 0.906 42.936 42.059 -0.050 0.000 1.267 466 L HN 0.070 nan 8.230 nan 0.000 0.457 467 N N -0.035 118.652 118.700 -0.022 0.000 2.489 467 N HA 0.367 5.110 4.740 0.004 0.000 0.284 467 N C -0.219 175.280 175.510 -0.018 0.000 1.158 467 N CA -0.059 52.982 53.050 -0.016 0.000 0.965 467 N CB 1.660 40.142 38.487 -0.009 0.000 1.195 467 N HN 0.701 nan 8.380 nan 0.000 0.506 468 S N 0.000 115.691 115.700 -0.015 0.000 2.498 468 S HA 0.000 4.472 4.470 0.004 0.000 0.327 468 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 468 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 468 S HN 0.000 nan 8.310 nan 0.000 0.517