REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1qz0_1_B 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 0.000 174.551 174.600 -0.082 0.000 1.055 187 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 187 S CB 0.000 63.224 63.200 0.039 0.000 0.593 188 P HA 0.078 nan 4.420 nan 0.000 0.230 188 P C 0.056 177.011 177.300 -0.576 0.000 1.158 188 P CA 0.835 63.681 63.100 -0.424 0.000 0.769 188 P CB -0.172 31.171 31.700 -0.594 0.000 0.807 189 Y N -0.675 119.628 120.300 0.004 0.000 2.682 189 Y HA 0.434 4.994 4.550 0.016 0.000 0.251 189 Y C 1.722 177.624 175.900 0.004 0.000 1.172 189 Y CA -0.670 57.433 58.100 0.004 0.000 1.186 189 Y CB -0.027 38.435 38.460 0.004 0.000 1.216 189 Y HN -0.108 nan 8.280 nan 0.000 0.540 190 G N 1.533 110.381 108.800 0.081 0.000 2.588 190 G HA2 0.164 4.135 3.960 0.017 0.000 0.278 190 G HA3 0.164 4.135 3.960 0.017 0.000 0.278 190 G C -1.251 173.675 174.900 0.042 0.000 1.307 190 G CA -1.007 44.128 45.100 0.058 0.000 1.016 190 G HN -0.031 nan 8.290 nan 0.000 0.503 191 P HA -0.056 nan 4.420 nan 0.000 0.218 191 P C 0.926 178.235 177.300 0.015 0.000 1.149 191 P CA 1.128 64.242 63.100 0.024 0.000 0.817 191 P CB 0.377 32.089 31.700 0.019 0.000 0.785 192 E N 0.915 121.120 120.200 0.008 0.000 2.047 192 E HA -0.090 4.270 4.350 0.017 0.000 0.191 192 E C 2.398 178.997 176.600 -0.003 0.000 0.987 192 E CA 1.672 58.073 56.400 0.001 0.000 0.799 192 E CB -1.373 28.324 29.700 -0.005 0.000 0.752 192 E HN 0.194 nan 8.360 nan 0.000 0.449 193 A N 1.000 123.814 122.820 -0.009 0.000 1.902 193 A HA -0.196 4.135 4.320 0.017 0.000 0.217 193 A C 2.087 179.672 177.584 0.002 0.000 1.181 193 A CA 1.671 53.697 52.037 -0.019 0.000 0.623 193 A CB -0.439 18.530 19.000 -0.051 0.000 0.818 193 A HN 0.084 nan 8.150 nan 0.000 0.443 194 R N -0.513 119.999 120.500 0.019 0.000 2.096 194 R HA -0.082 4.268 4.340 0.017 0.000 0.235 194 R C 2.417 178.730 176.300 0.021 0.000 1.127 194 R CA 1.220 57.339 56.100 0.031 0.000 0.968 194 R CB -0.438 29.886 30.300 0.041 0.000 0.861 194 R HN 0.520 nan 8.270 nan 0.000 0.440 195 A N 0.838 123.667 122.820 0.014 0.000 1.930 195 A HA -0.187 4.144 4.320 0.017 0.000 0.217 195 A C 2.024 179.612 177.584 0.008 0.000 1.175 195 A CA 1.482 53.525 52.037 0.011 0.000 0.627 195 A CB -0.259 18.746 19.000 0.008 0.000 0.815 195 A HN 0.225 nan 8.150 nan 0.000 0.443 196 E N -0.178 120.024 120.200 0.004 0.000 2.072 196 E HA -0.141 4.219 4.350 0.017 0.000 0.191 196 E C 1.773 178.376 176.600 0.005 0.000 0.985 196 E CA 1.148 57.549 56.400 0.001 0.000 0.801 196 E CB -0.407 29.290 29.700 -0.005 0.000 0.750 196 E HN 0.394 nan 8.360 nan 0.000 0.452 197 L N 0.208 121.436 121.223 0.008 0.000 2.017 197 L HA -0.112 4.238 4.340 0.017 0.000 0.208 197 L C 2.414 179.293 176.870 0.015 0.000 1.073 197 L CA 2.327 57.175 54.840 0.013 0.000 0.745 197 L CB -1.206 40.865 42.059 0.021 0.000 0.894 197 L HN 0.202 nan 8.230 nan 0.000 0.432 198 S N -1.665 114.045 115.700 0.016 0.000 2.382 198 S HA -0.222 4.258 4.470 0.017 0.000 0.228 198 S C 2.293 176.900 174.600 0.011 0.000 1.027 198 S CA 1.640 59.849 58.200 0.015 0.000 0.991 198 S CB -0.589 62.620 63.200 0.015 0.000 0.823 198 S HN 0.698 nan 8.310 nan 0.000 0.469 199 S N 0.985 116.691 115.700 0.009 0.000 2.359 199 S HA -0.111 4.369 4.470 0.017 0.000 0.224 199 S C 2.059 176.664 174.600 0.008 0.000 1.035 199 S CA 1.289 59.493 58.200 0.007 0.000 1.018 199 S CB -0.405 62.798 63.200 0.005 0.000 0.876 199 S HN 0.651 nan 8.310 nan 0.000 0.448 200 R N 0.377 120.881 120.500 0.008 0.000 2.073 200 R HA 0.041 4.392 4.340 0.017 0.000 0.234 200 R C 2.459 178.766 176.300 0.011 0.000 1.134 200 R CA 1.605 57.710 56.100 0.009 0.000 0.952 200 R CB -0.614 29.691 30.300 0.008 0.000 0.850 200 R HN 0.417 nan 8.270 nan 0.000 0.433 201 L N 0.058 121.289 121.223 0.013 0.000 2.083 201 L HA -0.151 4.199 4.340 0.017 0.000 0.209 201 L C 2.337 179.216 176.870 0.014 0.000 1.083 201 L CA 1.302 56.152 54.840 0.016 0.000 0.752 201 L CB -0.727 41.343 42.059 0.018 0.000 0.899 201 L HN 0.231 nan 8.230 nan 0.000 0.433 202 T N -1.069 113.492 114.554 0.012 0.000 2.746 202 T HA -0.178 4.183 4.350 0.017 0.000 0.267 202 T C 1.924 176.630 174.700 0.010 0.000 1.039 202 T CA 1.935 64.040 62.100 0.009 0.000 1.142 202 T CB -0.244 68.629 68.868 0.007 0.000 0.866 202 T HN 0.344 nan 8.240 nan 0.000 0.444 203 T N 2.253 116.813 114.554 0.010 0.000 2.746 203 T HA -0.041 4.319 4.350 0.017 0.000 0.267 203 T C 1.867 176.576 174.700 0.015 0.000 1.039 203 T CA 0.806 62.912 62.100 0.011 0.000 1.142 203 T CB -0.436 68.438 68.868 0.009 0.000 0.866 203 T HN 0.103 nan 8.240 nan 0.000 0.444 204 L N 1.478 122.711 121.223 0.017 0.000 2.046 204 L HA 0.029 4.379 4.340 0.017 0.000 0.208 204 L C 2.517 179.404 176.870 0.028 0.000 1.077 204 L CA 1.745 56.598 54.840 0.022 0.000 0.747 204 L CB -0.599 41.473 42.059 0.022 0.000 0.896 204 L HN 0.090 nan 8.230 nan 0.000 0.432 205 R N -0.669 119.845 120.500 0.024 0.000 2.091 205 R HA -0.191 4.159 4.340 0.017 0.000 0.238 205 R C 2.022 178.337 176.300 0.025 0.000 1.136 205 R CA 1.797 57.911 56.100 0.024 0.000 0.959 205 R CB -0.279 30.029 30.300 0.013 0.000 0.856 205 R HN 0.486 nan 8.270 nan 0.000 0.437 206 N N -0.244 118.468 118.700 0.020 0.000 2.142 206 N HA -0.111 4.639 4.740 0.017 0.000 0.186 206 N C 1.625 177.152 175.510 0.029 0.000 1.023 206 N CA 1.979 55.040 53.050 0.019 0.000 0.852 206 N CB -0.524 37.971 38.487 0.013 0.000 0.998 206 N HN 0.263 nan 8.380 nan 0.000 0.424 207 T N 1.762 116.334 114.554 0.030 0.000 2.788 207 T HA 0.018 4.378 4.350 0.017 0.000 0.268 207 T C 1.877 176.612 174.700 0.057 0.000 1.044 207 T CA 0.622 62.743 62.100 0.035 0.000 1.139 207 T CB -0.076 68.808 68.868 0.026 0.000 0.867 207 T HN 0.176 nan 8.240 nan 0.000 0.454 208 L N 0.784 122.051 121.223 0.074 0.000 2.599 208 L HA 0.302 4.652 4.340 0.017 0.000 0.230 208 L C 1.299 178.274 176.870 0.176 0.000 1.141 208 L CA -0.619 54.303 54.840 0.137 0.000 0.877 208 L CB -0.596 41.546 42.059 0.138 0.000 1.009 208 L HN 0.119 nan 8.230 nan 0.000 0.447 209 A N 2.150 125.025 122.820 0.092 0.000 2.567 209 A HA 0.202 4.532 4.320 0.017 0.000 0.240 209 A C -1.941 175.690 177.584 0.079 0.000 1.053 209 A CA -0.754 51.311 52.037 0.046 0.000 0.755 209 A CB -0.603 18.410 19.000 0.022 0.000 0.978 209 A HN 0.023 nan 8.150 nan 0.000 0.507 210 P HA 0.394 nan 4.420 nan 0.000 0.276 210 P C -0.263 177.054 177.300 0.028 0.000 1.235 210 P CA 0.180 63.271 63.100 -0.014 0.000 0.772 210 P CB 1.311 32.822 31.700 -0.316 0.000 0.871 211 A N 3.201 126.072 122.820 0.084 0.000 2.284 211 A HA 0.609 4.939 4.320 0.017 0.000 0.317 211 A C 0.053 177.664 177.584 0.046 0.000 1.120 211 A CA -0.523 51.545 52.037 0.052 0.000 0.900 211 A CB -0.013 19.021 19.000 0.056 0.000 1.319 211 A HN 0.472 nan 8.150 nan 0.000 0.494 212 T N 1.991 116.564 114.554 0.030 0.000 2.817 212 T HA 0.155 4.515 4.350 0.017 0.000 0.295 212 T C 0.751 175.471 174.700 0.033 0.000 0.958 212 T CA 1.069 63.184 62.100 0.025 0.000 1.157 212 T CB -0.481 68.397 68.868 0.016 0.000 0.898 212 T HN 0.800 nan 8.240 nan 0.000 0.536 213 N N 2.217 120.938 118.700 0.036 0.000 2.727 213 N HA -0.233 4.518 4.740 0.017 0.000 0.249 213 N C -0.551 174.990 175.510 0.053 0.000 1.048 213 N CA -0.069 53.005 53.050 0.039 0.000 0.714 213 N CB -0.400 38.102 38.487 0.024 0.000 0.959 213 N HN 0.663 nan 8.380 nan 0.000 0.544 214 D N 0.501 120.953 120.400 0.086 0.000 2.472 214 D HA 0.007 4.657 4.640 0.017 0.000 0.248 214 D C -1.035 175.308 176.300 0.071 0.000 1.174 214 D CA -1.250 52.813 54.000 0.105 0.000 0.883 214 D CB 0.992 41.928 40.800 0.228 0.000 1.149 214 D HN 0.301 nan 8.370 nan 0.000 0.488 215 P HA -0.050 nan 4.420 nan 0.000 0.234 215 P C 0.835 178.098 177.300 -0.062 0.000 1.167 215 P CA 0.559 63.653 63.100 -0.010 0.000 0.763 215 P CB 0.355 32.047 31.700 -0.014 0.000 0.835 216 R N -1.875 118.548 120.500 -0.130 0.000 2.246 216 R HA 0.089 4.439 4.340 0.017 0.000 0.199 216 R C 0.237 176.222 176.300 -0.524 0.000 0.984 216 R CA 0.520 56.416 56.100 -0.340 0.000 1.015 216 R CB -0.099 29.913 30.300 -0.480 0.000 0.930 216 R HN 0.254 nan 8.270 nan 0.000 0.475 217 Y N -0.144 120.157 120.300 0.001 0.000 2.468 217 Y HA 0.253 4.809 4.550 0.010 0.000 0.342 217 Y C -0.137 175.760 175.900 -0.004 0.000 1.021 217 Y CA -1.734 56.365 58.100 -0.001 0.000 1.079 217 Y CB 1.084 39.543 38.460 -0.001 0.000 1.226 217 Y HN -0.179 nan 8.280 nan 0.000 0.460 218 L N 3.757 125.079 121.223 0.164 0.000 2.499 218 L HA 0.129 4.479 4.340 0.017 0.000 0.273 218 L C -0.487 176.425 176.870 0.071 0.000 1.195 218 L CA 0.190 55.079 54.840 0.082 0.000 0.882 218 L CB 0.129 42.222 42.059 0.056 0.000 1.133 218 L HN 0.514 nan 8.230 nan 0.000 0.483 219 Q N 4.002 123.828 119.800 0.043 0.000 2.274 219 Q HA 0.527 4.877 4.340 0.017 0.000 0.260 219 Q C -0.300 175.707 176.000 0.011 0.000 0.974 219 Q CA -0.599 55.221 55.803 0.029 0.000 0.876 219 Q CB 1.639 30.393 28.738 0.027 0.000 1.297 219 Q HN 0.815 nan 8.270 nan 0.000 0.446 220 A N 1.041 123.861 122.820 0.001 0.000 2.566 220 A HA -0.052 4.278 4.320 0.017 0.000 0.245 220 A C 0.865 178.446 177.584 -0.005 0.000 1.056 220 A CA -0.058 51.974 52.037 -0.009 0.000 0.757 220 A CB -0.101 18.890 19.000 -0.015 0.000 0.979 220 A HN 0.894 nan 8.150 nan 0.000 0.508 221 C N 3.716 123.012 119.300 -0.007 0.000 2.327 221 C HA 0.459 4.929 4.460 0.017 0.000 0.401 221 C C 1.307 176.293 174.990 -0.006 0.000 1.297 221 C CA 0.605 59.620 59.018 -0.005 0.000 1.628 221 C CB -2.802 24.935 27.740 -0.005 0.000 1.787 221 C HN 2.017 nan 8.230 nan 0.000 0.590 222 G N 0.810 109.606 108.800 -0.007 0.000 3.000 222 G HA2 0.404 4.375 3.960 0.017 0.000 0.686 222 G HA3 0.404 4.375 3.960 0.017 0.000 0.686 222 G C 0.504 175.398 174.900 -0.009 0.000 1.114 222 G CA 0.012 45.108 45.100 -0.007 0.000 0.902 222 G HN 2.073 nan 8.290 nan 0.000 0.564 223 G N 2.249 111.043 108.800 -0.010 0.000 3.050 223 G HA2 0.216 4.186 3.960 0.017 0.000 0.234 223 G HA3 0.216 4.186 3.960 0.017 0.000 0.234 223 G C 0.426 175.316 174.900 -0.016 0.000 1.521 223 G CA 0.789 45.883 45.100 -0.011 0.000 1.090 223 G HN 2.299 nan 8.290 nan 0.000 0.556 224 E N 2.341 122.530 120.200 -0.018 0.000 2.425 224 E HA 0.301 4.662 4.350 0.017 0.000 0.258 224 E C 0.254 176.834 176.600 -0.034 0.000 1.151 224 E CA -0.064 56.321 56.400 -0.026 0.000 0.958 224 E CB 0.839 30.523 29.700 -0.026 0.000 0.968 224 E HN 0.741 nan 8.360 nan 0.000 0.451 225 K N 0.789 121.162 120.400 -0.045 0.000 2.270 225 K HA 0.079 4.409 4.320 0.017 0.000 0.276 225 K C 0.503 177.063 176.600 -0.067 0.000 1.023 225 K CA -0.379 55.874 56.287 -0.057 0.000 0.955 225 K CB 0.651 33.108 32.500 -0.072 0.000 0.975 225 K HN 0.463 nan 8.250 nan 0.000 0.471 226 L N 3.497 124.680 121.223 -0.065 0.000 2.435 226 L HA 0.214 4.564 4.340 0.017 0.000 0.195 226 L C -0.239 176.577 176.870 -0.090 0.000 1.072 226 L CA 0.765 55.564 54.840 -0.069 0.000 0.833 226 L CB -0.021 42.011 42.059 -0.046 0.000 1.081 226 L HN 0.572 nan 8.230 nan 0.000 0.485 227 N N 0.868 119.515 118.700 -0.088 0.000 2.472 227 N HA 0.134 4.884 4.740 0.017 0.000 0.277 227 N C 0.500 175.900 175.510 -0.183 0.000 1.081 227 N CA -0.063 52.924 53.050 -0.105 0.000 0.973 227 N CB 1.461 39.908 38.487 -0.066 0.000 1.105 227 N HN 0.202 nan 8.380 nan 0.000 0.470 228 R N 1.503 121.831 120.500 -0.285 0.000 2.115 228 R HA 0.024 4.374 4.340 0.017 0.000 0.230 228 R C -0.469 175.328 176.300 -0.838 0.000 1.111 228 R CA 1.238 56.984 56.100 -0.589 0.000 0.976 228 R CB 0.179 30.033 30.300 -0.744 0.000 0.870 228 R HN 0.396 nan 8.270 nan 0.000 0.445 229 F N -0.102 119.796 119.950 -0.087 0.000 2.547 229 F HA 0.332 4.861 4.527 0.005 0.000 0.316 229 F C 0.811 176.559 175.800 -0.087 0.000 1.121 229 F CA -1.273 56.674 58.000 -0.089 0.000 0.911 229 F CB 1.745 40.685 39.000 -0.099 0.000 1.179 229 F HN -0.118 nan 8.300 nan 0.000 0.443 230 R N -0.040 120.511 120.500 0.087 0.000 2.237 230 R HA -0.075 4.275 4.340 0.017 0.000 0.219 230 R C 0.313 176.606 176.300 -0.012 0.000 1.080 230 R CA 1.711 57.819 56.100 0.014 0.000 0.995 230 R CB -0.364 29.937 30.300 0.002 0.000 0.875 230 R HN 0.609 nan 8.270 nan 0.000 0.462 231 D N 0.494 120.901 120.400 0.010 0.000 2.349 231 D HA 0.025 4.675 4.640 0.017 0.000 0.214 231 D C 0.193 176.447 176.300 -0.076 0.000 1.063 231 D CA -0.107 53.864 54.000 -0.049 0.000 0.847 231 D CB 0.292 41.060 40.800 -0.054 0.000 0.933 231 D HN 0.172 nan 8.370 nan 0.000 0.513 232 I N 2.383 122.937 120.570 -0.027 0.000 2.555 232 I HA 0.199 4.379 4.170 0.017 0.000 0.275 232 I C 0.165 176.237 176.117 -0.075 0.000 1.082 232 I CA -0.502 60.776 61.300 -0.036 0.000 1.167 232 I CB 0.649 38.696 38.000 0.078 0.000 1.312 232 I HN -0.115 nan 8.210 nan 0.000 0.493 233 Q N 2.462 122.134 119.800 -0.213 0.000 2.199 233 Q HA 0.373 4.723 4.340 0.017 0.000 0.232 233 Q C -0.283 175.684 176.000 -0.054 0.000 0.969 233 Q CA -0.431 55.229 55.803 -0.238 0.000 0.925 233 Q CB 2.797 31.153 28.738 -0.636 0.000 1.198 233 Q HN 0.595 nan 8.270 nan 0.000 0.494 234 C N 1.561 120.922 119.300 0.101 0.000 2.281 234 C HA 0.391 4.861 4.460 0.017 0.000 0.323 234 C C 0.135 175.313 174.990 0.313 0.000 1.270 234 C CA -0.537 58.582 59.018 0.169 0.000 1.559 234 C CB -0.056 27.723 27.740 0.065 0.000 2.239 234 C HN 0.754 nan 8.230 nan 0.000 0.488 235 R N 4.129 124.785 120.500 0.260 0.000 2.486 235 R HA 0.028 4.378 4.340 0.017 0.000 0.303 235 R C 1.638 177.949 176.300 0.018 0.000 0.958 235 R CA 0.686 56.822 56.100 0.059 0.000 1.077 235 R CB 0.024 30.333 30.300 0.016 0.000 0.921 235 R HN 0.899 nan 8.270 nan 0.000 0.406 236 R N 3.061 123.539 120.500 -0.038 0.000 2.073 236 R HA -0.221 4.129 4.340 0.017 0.000 0.234 236 R C 1.557 177.855 176.300 -0.004 0.000 1.134 236 R CA 2.164 58.258 56.100 -0.010 0.000 0.952 236 R CB -0.052 30.233 30.300 -0.025 0.000 0.850 236 R HN 0.894 nan 8.270 nan 0.000 0.433 237 Q N -0.488 119.296 119.800 -0.025 0.000 2.291 237 Q HA -0.098 4.252 4.340 0.017 0.000 0.206 237 Q C 0.812 176.836 176.000 0.040 0.000 0.976 237 Q CA 1.750 57.551 55.803 -0.003 0.000 0.875 237 Q CB 0.018 28.742 28.738 -0.024 0.000 0.927 237 Q HN 0.384 nan 8.270 nan 0.000 0.450 238 T N -3.155 111.434 114.554 0.058 0.000 3.084 238 T HA 0.609 4.970 4.350 0.017 0.000 0.270 238 T C 0.528 175.312 174.700 0.140 0.000 1.008 238 T CA -0.111 62.070 62.100 0.136 0.000 0.900 238 T CB 0.565 69.502 68.868 0.114 0.000 1.084 238 T HN 0.392 nan 8.240 nan 0.000 0.538 239 A N 1.069 123.929 122.820 0.068 0.000 2.498 239 A HA 0.515 4.845 4.320 0.017 0.000 0.239 239 A C 1.458 179.023 177.584 -0.032 0.000 1.068 239 A CA -0.342 51.693 52.037 -0.003 0.000 0.766 239 A CB 0.250 19.254 19.000 0.007 0.000 1.003 239 A HN 0.244 nan 8.150 nan 0.000 0.497 240 V N 2.766 122.546 119.914 -0.223 0.000 2.446 240 V HA 0.063 4.193 4.120 0.017 0.000 0.244 240 V C 1.181 177.224 176.094 -0.085 0.000 1.039 240 V CA 1.282 63.388 62.300 -0.324 0.000 1.045 240 V CB -0.546 30.950 31.823 -0.545 0.000 0.681 240 V HN 0.764 nan 8.190 nan 0.000 0.459 241 R N -1.353 119.098 120.500 -0.081 0.000 2.744 241 R HA 0.603 4.954 4.340 0.017 0.000 0.279 241 R C 0.661 176.943 176.300 -0.029 0.000 0.977 241 R CA 0.242 56.318 56.100 -0.041 0.000 0.906 241 R CB 1.845 32.113 30.300 -0.053 0.000 1.197 241 R HN 0.165 nan 8.270 nan 0.000 0.463 242 A N 1.150 123.962 122.820 -0.014 0.000 2.067 242 A HA -0.143 4.187 4.320 0.017 0.000 0.219 242 A C 0.795 178.369 177.584 -0.018 0.000 1.158 242 A CA 1.728 53.759 52.037 -0.010 0.000 0.661 242 A CB -0.173 18.826 19.000 -0.003 0.000 0.801 242 A HN 0.693 nan 8.150 nan 0.000 0.452 243 D N -1.243 119.142 120.400 -0.027 0.000 2.501 243 D HA 0.321 4.971 4.640 0.017 0.000 0.226 243 D C -0.076 176.192 176.300 -0.053 0.000 1.198 243 D CA -0.088 53.891 54.000 -0.035 0.000 0.830 243 D CB -0.279 40.504 40.800 -0.029 0.000 1.014 243 D HN 0.343 nan 8.370 nan 0.000 0.496 244 L N -0.007 121.181 121.223 -0.059 0.000 2.388 244 L HA 0.368 4.718 4.340 0.017 0.000 0.264 244 L C -0.231 176.594 176.870 -0.075 0.000 0.998 244 L CA -0.978 53.814 54.840 -0.080 0.000 0.817 244 L CB 2.357 44.365 42.059 -0.084 0.000 1.338 244 L HN -0.115 nan 8.230 nan 0.000 0.414 245 N N 2.304 120.951 118.700 -0.089 0.000 2.678 245 N HA 0.595 5.345 4.740 0.017 0.000 0.231 245 N C -1.391 174.072 175.510 -0.079 0.000 1.038 245 N CA 0.060 53.068 53.050 -0.069 0.000 0.932 245 N CB 1.052 39.495 38.487 -0.073 0.000 1.176 245 N HN 0.742 nan 8.380 nan 0.000 0.511 246 A N 3.040 125.812 122.820 -0.079 0.000 2.566 246 A HA 0.605 4.935 4.320 0.017 0.000 0.297 246 A C -1.388 176.118 177.584 -0.130 0.000 1.059 246 A CA -0.859 51.117 52.037 -0.102 0.000 0.691 246 A CB 1.073 19.995 19.000 -0.130 0.000 1.282 246 A HN 0.632 nan 8.150 nan 0.000 0.401 247 N N -0.207 118.417 118.700 -0.126 0.000 2.242 247 N HA 0.590 5.340 4.740 0.017 0.000 0.292 247 N C -1.669 173.762 175.510 -0.132 0.000 1.125 247 N CA -0.454 52.525 53.050 -0.119 0.000 0.783 247 N CB 1.172 39.655 38.487 -0.007 0.000 1.558 247 N HN 0.549 nan 8.380 nan 0.000 0.472 248 Y N 1.045 121.348 120.300 0.006 0.000 2.377 248 Y HA 0.425 4.990 4.550 0.025 0.000 0.330 248 Y C 0.149 176.053 175.900 0.006 0.000 1.108 248 Y CA 0.027 58.128 58.100 0.002 0.000 1.308 248 Y CB 0.442 38.900 38.460 -0.004 0.000 1.216 248 Y HN 0.248 nan 8.280 nan 0.000 0.518 249 I N 3.303 123.972 120.570 0.165 0.000 2.569 249 I HA 0.284 4.464 4.170 0.017 0.000 0.290 249 I C -0.908 175.257 176.117 0.080 0.000 1.088 249 I CA -0.840 60.519 61.300 0.098 0.000 1.047 249 I CB 2.280 40.319 38.000 0.066 0.000 1.237 249 I HN 0.460 nan 8.210 nan 0.000 0.421 250 Q N 5.560 125.395 119.800 0.058 0.000 2.325 250 Q HA 0.551 4.902 4.340 0.017 0.000 0.270 250 Q C -1.848 174.172 176.000 0.033 0.000 1.020 250 Q CA -0.602 55.225 55.803 0.040 0.000 0.785 250 Q CB 2.392 31.145 28.738 0.025 0.000 1.259 250 Q HN 0.525 nan 8.270 nan 0.000 0.452 251 V N 4.924 124.857 119.914 0.032 0.000 2.313 251 V HA 0.553 4.683 4.120 0.017 0.000 0.278 251 V C 0.939 177.048 176.094 0.025 0.000 1.017 251 V CA 0.476 62.794 62.300 0.029 0.000 0.823 251 V CB 0.174 32.017 31.823 0.033 0.000 1.010 251 V HN 1.110 nan 8.190 nan 0.000 0.443 252 G N 5.279 114.092 108.800 0.021 0.000 2.595 252 G HA2 -0.316 3.655 3.960 0.017 0.000 0.297 252 G HA3 -0.316 3.655 3.960 0.017 0.000 0.297 252 G C 0.757 175.666 174.900 0.015 0.000 1.181 252 G CA 0.712 45.822 45.100 0.017 0.000 0.963 252 G HN 0.561 nan 8.290 nan 0.000 0.541 253 N N 1.172 119.881 118.700 0.015 0.000 2.220 253 N HA 0.108 4.858 4.740 0.017 0.000 0.195 253 N C 0.213 175.733 175.510 0.016 0.000 1.123 253 N CA 0.823 53.881 53.050 0.013 0.000 0.874 253 N CB 0.486 38.980 38.487 0.012 0.000 0.995 253 N HN 0.518 nan 8.380 nan 0.000 0.498 254 T N 2.259 116.826 114.554 0.022 0.000 2.752 254 T HA 0.241 4.601 4.350 0.017 0.000 0.295 254 T C 0.447 175.166 174.700 0.032 0.000 0.923 254 T CA -0.034 62.082 62.100 0.026 0.000 1.112 254 T CB 0.749 69.635 68.868 0.029 0.000 0.884 254 T HN -0.010 nan 8.240 nan 0.000 0.525 255 R N 2.650 123.169 120.500 0.033 0.000 2.294 255 R HA 0.610 4.961 4.340 0.017 0.000 0.319 255 R C 0.575 176.910 176.300 0.058 0.000 0.984 255 R CA -0.618 55.509 56.100 0.044 0.000 0.861 255 R CB 1.181 31.500 30.300 0.032 0.000 1.104 255 R HN 0.810 nan 8.270 nan 0.000 0.451 256 T N -0.816 113.783 114.554 0.076 0.000 2.696 256 T HA 0.630 4.990 4.350 0.017 0.000 0.291 256 T C -0.403 174.352 174.700 0.091 0.000 1.095 256 T CA -0.788 61.355 62.100 0.072 0.000 1.026 256 T CB 1.200 70.098 68.868 0.050 0.000 1.390 256 T HN 0.339 nan 8.240 nan 0.000 0.513 257 I N 0.619 121.217 120.570 0.047 0.000 2.569 257 I HA 0.648 4.828 4.170 0.017 0.000 0.290 257 I C -0.558 175.556 176.117 -0.004 0.000 1.088 257 I CA -1.179 60.118 61.300 -0.005 0.000 1.047 257 I CB 1.988 39.951 38.000 -0.061 0.000 1.237 257 I HN 1.036 nan 8.210 nan 0.000 0.421 258 A N 5.581 128.394 122.820 -0.012 0.000 2.342 258 A HA 0.880 5.210 4.320 0.017 0.000 0.323 258 A C -0.567 177.012 177.584 -0.009 0.000 1.125 258 A CA -0.459 51.582 52.037 0.006 0.000 0.785 258 A CB 1.234 20.243 19.000 0.014 0.000 1.221 258 A HN 0.940 nan 8.150 nan 0.000 0.463 259 C N 1.095 120.404 119.300 0.014 0.000 3.323 259 C HA 0.849 5.319 4.460 0.017 0.000 0.324 259 C C -0.445 174.526 174.990 -0.033 0.000 1.428 259 C CA -0.785 58.216 59.018 -0.028 0.000 1.368 259 C CB 0.919 28.623 27.740 -0.060 0.000 1.731 259 C HN 1.129 nan 8.230 nan 0.000 0.455 260 Q N 0.382 120.124 119.800 -0.097 0.000 2.249 260 Q HA 0.446 4.796 4.340 0.017 0.000 0.226 260 Q C -1.078 174.749 176.000 -0.288 0.000 0.983 260 Q CA -0.367 55.383 55.803 -0.087 0.000 0.930 260 Q CB 0.589 29.284 28.738 -0.071 0.000 1.193 260 Q HN 0.759 nan 8.270 nan 0.000 0.508 261 Y N 2.548 122.643 120.300 -0.342 0.000 2.465 261 Y HA 0.159 4.724 4.550 0.024 0.000 0.331 261 Y C -2.098 173.495 175.900 -0.512 0.000 1.102 261 Y CA -2.072 55.696 58.100 -0.555 0.000 1.358 261 Y CB 0.636 39.000 38.460 -0.160 0.000 1.213 261 Y HN 0.520 nan 8.280 nan 0.000 0.525 262 P HA -0.010 nan 4.420 nan 0.000 0.266 262 P C -0.586 176.591 177.300 -0.204 0.000 1.195 262 P CA 0.328 63.120 63.100 -0.514 0.000 0.768 262 P CB 0.954 32.044 31.700 -1.017 0.000 0.838 263 L N 2.026 123.130 121.223 -0.197 0.000 2.453 263 L HA 0.088 4.438 4.340 0.017 0.000 0.261 263 L C 2.383 179.189 176.870 -0.107 0.000 1.179 263 L CA -0.293 54.470 54.840 -0.127 0.000 0.813 263 L CB 0.069 42.049 42.059 -0.131 0.000 1.110 263 L HN 0.360 nan 8.230 nan 0.000 0.466 264 Q N 1.256 121.027 119.800 -0.049 0.000 2.077 264 Q HA -0.231 4.119 4.340 0.017 0.000 0.206 264 Q C 2.016 178.012 176.000 -0.006 0.000 0.989 264 Q CA 2.487 58.288 55.803 -0.004 0.000 0.853 264 Q CB -0.201 28.553 28.738 0.026 0.000 0.907 264 Q HN 0.799 nan 8.270 nan 0.000 0.418 265 S N -1.044 114.642 115.700 -0.024 0.000 2.507 265 S HA -0.125 4.355 4.470 0.017 0.000 0.235 265 S C 1.459 176.038 174.600 -0.036 0.000 0.988 265 S CA 1.011 59.202 58.200 -0.015 0.000 0.944 265 S CB -0.156 63.030 63.200 -0.023 0.000 0.762 265 S HN 0.561 nan 8.310 nan 0.000 0.526 266 Q N 0.198 119.945 119.800 -0.088 0.000 2.319 266 Q HA 0.365 4.716 4.340 0.017 0.000 0.202 266 Q C 1.671 177.571 176.000 -0.168 0.000 0.896 266 Q CA -0.088 55.642 55.803 -0.123 0.000 0.942 266 Q CB -0.153 28.483 28.738 -0.170 0.000 1.083 266 Q HN 0.504 nan 8.270 nan 0.000 0.510 267 L N 0.870 121.980 121.223 -0.187 0.000 2.012 267 L HA -0.252 4.098 4.340 0.017 0.000 0.210 267 L C 2.473 179.277 176.870 -0.110 0.000 1.073 267 L CA 1.656 56.306 54.840 -0.317 0.000 0.748 267 L CB -0.390 41.475 42.059 -0.324 0.000 0.891 267 L HN 0.348 nan 8.230 nan 0.000 0.431 268 E N -0.305 119.945 120.200 0.084 0.000 2.058 268 E HA -0.274 4.086 4.350 0.017 0.000 0.194 268 E C 2.329 178.990 176.600 0.101 0.000 0.997 268 E CA 1.631 58.141 56.400 0.184 0.000 0.801 268 E CB -0.024 29.771 29.700 0.158 0.000 0.746 268 E HN 0.299 nan 8.360 nan 0.000 0.450 269 S N -0.858 114.854 115.700 0.021 0.000 2.383 269 S HA -0.216 4.264 4.470 0.017 0.000 0.227 269 S C 1.904 176.477 174.600 -0.045 0.000 1.026 269 S CA 1.494 59.689 58.200 -0.008 0.000 0.981 269 S CB -0.429 62.755 63.200 -0.027 0.000 0.818 269 S HN 0.516 nan 8.310 nan 0.000 0.472 270 H N 0.079 119.002 119.070 -0.245 0.000 2.321 270 H HA -0.014 4.541 4.556 -0.001 0.000 0.300 270 H C 1.585 176.724 175.328 -0.314 0.000 1.087 270 H CA 2.298 58.117 56.048 -0.382 0.000 1.319 270 H CB -0.581 28.774 29.762 -0.679 0.000 1.379 270 H HN 0.466 nan 8.280 nan 0.000 0.501 271 F N 0.197 120.037 119.950 -0.184 0.000 2.171 271 F HA -0.053 4.490 4.527 0.028 0.000 0.300 271 F C 2.722 178.452 175.800 -0.117 0.000 1.090 271 F CA 1.336 59.236 58.000 -0.166 0.000 1.293 271 F CB -0.499 38.454 39.000 -0.079 0.000 1.013 271 F HN 0.123 nan 8.300 nan 0.000 0.486 272 R N 0.658 121.217 120.500 0.098 0.000 2.096 272 R HA -0.172 4.178 4.340 0.017 0.000 0.235 272 R C 2.198 178.492 176.300 -0.009 0.000 1.127 272 R CA 1.609 57.737 56.100 0.048 0.000 0.968 272 R CB -0.756 29.567 30.300 0.039 0.000 0.861 272 R HN 0.371 nan 8.270 nan 0.000 0.440 273 M N -0.267 119.292 119.600 -0.067 0.000 2.086 273 M HA -0.162 4.328 4.480 0.017 0.000 0.261 273 M C 1.689 177.925 176.300 -0.107 0.000 1.067 273 M CA 1.787 57.028 55.300 -0.098 0.000 1.116 273 M CB -0.135 32.373 32.600 -0.154 0.000 1.348 273 M HN 0.268 nan 8.290 nan 0.000 0.407 274 L N 0.321 121.445 121.223 -0.165 0.000 2.042 274 L HA -0.186 4.165 4.340 0.017 0.000 0.210 274 L C 2.822 179.681 176.870 -0.018 0.000 1.076 274 L CA 1.368 56.141 54.840 -0.112 0.000 0.749 274 L CB -1.093 40.893 42.059 -0.123 0.000 0.893 274 L HN 0.441 nan 8.230 nan 0.000 0.432 275 A N -0.004 122.825 122.820 0.015 0.000 1.873 275 A HA -0.189 4.141 4.320 0.017 0.000 0.215 275 A C 2.150 179.734 177.584 -0.000 0.000 1.186 275 A CA 1.474 53.531 52.037 0.033 0.000 0.616 275 A CB -0.431 18.600 19.000 0.051 0.000 0.823 275 A HN 0.450 nan 8.150 nan 0.000 0.442 276 E N -0.413 119.781 120.200 -0.009 0.000 2.153 276 E HA -0.201 4.159 4.350 0.017 0.000 0.194 276 E C 1.619 178.194 176.600 -0.042 0.000 0.988 276 E CA 1.140 57.528 56.400 -0.020 0.000 0.811 276 E CB -0.237 29.458 29.700 -0.007 0.000 0.746 276 E HN 0.672 nan 8.360 nan 0.000 0.466 277 N N 0.872 119.549 118.700 -0.038 0.000 2.515 277 N HA -0.114 4.636 4.740 0.017 0.000 0.185 277 N C -0.217 175.233 175.510 -0.101 0.000 1.109 277 N CA 0.243 53.269 53.050 -0.040 0.000 0.903 277 N CB 0.138 38.616 38.487 -0.016 0.000 0.969 277 N HN -0.172 nan 8.380 nan 0.000 0.450 278 R N -0.236 120.184 120.500 -0.133 0.000 3.416 278 R HA -0.134 4.216 4.340 0.017 0.000 0.263 278 R C -0.904 175.332 176.300 -0.106 0.000 1.053 278 R CA 0.784 56.717 56.100 -0.279 0.000 0.705 278 R CB -3.236 26.636 30.300 -0.713 0.000 1.124 278 R HN 0.199 nan 8.270 nan 0.000 0.444 279 T N 1.673 116.228 114.554 0.003 0.000 2.750 279 T HA 0.007 4.367 4.350 0.017 0.000 0.277 279 T C -0.755 174.017 174.700 0.120 0.000 0.996 279 T CA -0.182 61.946 62.100 0.046 0.000 1.195 279 T CB 0.717 69.603 68.868 0.030 0.000 0.963 279 T HN 0.219 nan 8.240 nan 0.000 0.516 280 P HA 0.182 nan 4.420 nan 0.000 0.231 280 P C 0.207 177.563 177.300 0.093 0.000 1.168 280 P CA 0.468 63.652 63.100 0.140 0.000 0.779 280 P CB 0.550 32.322 31.700 0.120 0.000 0.844 281 V N -0.168 119.786 119.914 0.067 0.000 2.971 281 V HA 0.356 4.486 4.120 0.017 0.000 0.281 281 V C -2.173 173.934 176.094 0.022 0.000 1.470 281 V CA -0.980 61.348 62.300 0.047 0.000 0.966 281 V CB 2.176 34.023 31.823 0.040 0.000 1.156 281 V HN -0.119 nan 8.190 nan 0.000 0.441 282 L N 6.635 127.860 121.223 0.003 0.000 2.319 282 L HA 0.988 5.338 4.340 0.017 0.000 0.281 282 L C -0.011 176.798 176.870 -0.103 0.000 1.005 282 L CA 0.207 55.021 54.840 -0.043 0.000 0.828 282 L CB 1.333 43.371 42.059 -0.035 0.000 1.227 282 L HN 0.976 nan 8.230 nan 0.000 0.415 283 A N 5.426 128.173 122.820 -0.121 0.000 2.271 283 A HA 0.729 5.059 4.320 0.017 0.000 0.317 283 A C -0.971 176.437 177.584 -0.293 0.000 1.245 283 A CA -0.510 51.446 52.037 -0.136 0.000 0.857 283 A CB 0.881 19.851 19.000 -0.050 0.000 1.175 283 A HN 0.536 nan 8.150 nan 0.000 0.512 284 V N 4.429 124.131 119.914 -0.352 0.000 2.384 284 V HA 0.270 4.401 4.120 0.017 0.000 0.287 284 V C 0.499 176.548 176.094 -0.076 0.000 1.020 284 V CA -0.120 61.877 62.300 -0.505 0.000 0.850 284 V CB 1.227 32.515 31.823 -0.891 0.000 0.987 284 V HN 0.872 nan 8.190 nan 0.000 0.436 285 L N 3.590 124.764 121.223 -0.082 0.000 2.808 285 L HA 0.481 4.831 4.340 0.017 0.000 0.246 285 L C 1.170 178.075 176.870 0.057 0.000 1.153 285 L CA -0.009 54.832 54.840 0.001 0.000 0.956 285 L CB 0.327 42.251 42.059 -0.225 0.000 1.270 285 L HN 0.691 nan 8.230 nan 0.000 0.528 286 A N 0.832 123.770 122.820 0.197 0.000 2.388 286 A HA 0.437 4.767 4.320 0.017 0.000 0.257 286 A C 0.745 178.550 177.584 0.369 0.000 1.095 286 A CA -0.139 52.067 52.037 0.282 0.000 0.791 286 A CB 0.346 19.629 19.000 0.473 0.000 1.029 286 A HN 0.337 nan 8.150 nan 0.000 0.489 287 S N 1.908 117.770 115.700 0.269 0.000 2.603 287 S HA 0.226 4.706 4.470 0.017 0.000 0.268 287 S C 1.022 175.791 174.600 0.281 0.000 1.317 287 S CA 0.092 58.449 58.200 0.262 0.000 1.012 287 S CB 1.177 64.492 63.200 0.191 0.000 0.926 287 S HN 0.645 nan 8.310 nan 0.000 0.539 288 S N 1.781 117.633 115.700 0.253 0.000 2.419 288 S HA -0.082 4.398 4.470 0.017 0.000 0.233 288 S C 2.073 176.749 174.600 0.126 0.000 1.016 288 S CA 1.308 59.637 58.200 0.214 0.000 0.974 288 S CB -0.576 62.731 63.200 0.178 0.000 0.786 288 S HN 0.756 nan 8.310 nan 0.000 0.492 289 S N 1.466 117.234 115.700 0.112 0.000 2.368 289 S HA -0.103 4.377 4.470 0.017 0.000 0.224 289 S C 1.842 176.475 174.600 0.054 0.000 1.029 289 S CA 0.975 59.214 58.200 0.065 0.000 0.988 289 S CB -0.231 63.011 63.200 0.069 0.000 0.838 289 S HN 0.565 nan 8.310 nan 0.000 0.462 290 E N 0.829 121.114 120.200 0.142 0.000 2.047 290 E HA -0.069 4.291 4.350 0.017 0.000 0.191 290 E C 1.981 178.656 176.600 0.124 0.000 0.987 290 E CA 1.050 57.595 56.400 0.241 0.000 0.799 290 E CB -0.267 29.606 29.700 0.289 0.000 0.752 290 E HN 0.452 nan 8.360 nan 0.000 0.449 291 I N 1.016 121.631 120.570 0.076 0.000 2.264 291 I HA -0.260 3.921 4.170 0.017 0.000 0.248 291 I C 2.372 178.478 176.117 -0.017 0.000 1.111 291 I CA 0.936 62.237 61.300 0.002 0.000 1.382 291 I CB -0.221 37.818 38.000 0.064 0.000 1.060 291 I HN 0.089 nan 8.210 nan 0.000 0.418 292 A N -0.009 122.803 122.820 -0.013 0.000 2.119 292 A HA -0.083 4.247 4.320 0.017 0.000 0.216 292 A C 1.276 178.803 177.584 -0.096 0.000 1.152 292 A CA 0.446 52.458 52.037 -0.041 0.000 0.708 292 A CB -0.450 18.534 19.000 -0.026 0.000 0.805 292 A HN 0.375 nan 8.150 nan 0.000 0.460 293 N N 1.100 119.699 118.700 -0.167 0.000 2.402 293 N HA 0.026 4.776 4.740 0.017 0.000 0.259 293 N C 0.618 175.995 175.510 -0.221 0.000 1.167 293 N CA -0.076 52.776 53.050 -0.330 0.000 0.949 293 N CB 0.572 38.560 38.487 -0.831 0.000 1.212 293 N HN 0.269 nan 8.380 nan 0.000 0.493 294 Q N 3.073 122.787 119.800 -0.142 0.000 2.181 294 Q HA -0.121 4.229 4.340 0.017 0.000 0.205 294 Q C 1.284 177.259 176.000 -0.040 0.000 0.980 294 Q CA 1.212 56.973 55.803 -0.070 0.000 0.862 294 Q CB -0.025 28.682 28.738 -0.051 0.000 0.905 294 Q HN 0.607 nan 8.270 nan 0.000 0.429 295 R N -0.554 119.901 120.500 -0.074 0.000 2.193 295 R HA -0.058 4.292 4.340 0.017 0.000 0.229 295 R C 1.656 178.088 176.300 0.219 0.000 1.110 295 R CA 0.586 56.704 56.100 0.030 0.000 0.988 295 R CB -0.033 30.274 30.300 0.010 0.000 0.871 295 R HN 0.162 nan 8.270 nan 0.000 0.458 296 F N -0.099 119.824 119.950 -0.044 0.000 2.615 296 F HA 0.197 4.736 4.527 0.020 0.000 0.297 296 F C 1.640 177.371 175.800 -0.115 0.000 1.124 296 F CA 0.576 58.538 58.000 -0.063 0.000 1.451 296 F CB -0.657 38.306 39.000 -0.063 0.000 1.103 296 F HN 0.155 nan 8.300 nan 0.000 0.569 297 G N 1.527 110.372 108.800 0.076 0.000 2.323 297 G HA2 -0.336 3.634 3.960 0.017 0.000 0.292 297 G HA3 -0.336 3.634 3.960 0.017 0.000 0.292 297 G C 0.129 174.980 174.900 -0.081 0.000 1.040 297 G CA 0.113 45.205 45.100 -0.014 0.000 0.942 297 G HN 0.303 nan 8.290 nan 0.000 0.506 298 M N 1.708 121.227 119.600 -0.135 0.000 2.131 298 M HA 0.273 4.763 4.480 0.017 0.000 0.345 298 M C -2.054 174.164 176.300 -0.136 0.000 1.060 298 M CA -1.806 53.250 55.300 -0.407 0.000 1.011 298 M CB 1.766 33.894 32.600 -0.787 0.000 1.328 298 M HN 0.033 nan 8.290 nan 0.000 0.396 299 P HA -0.044 nan 4.420 nan 0.000 0.268 299 P C -0.754 176.742 177.300 0.328 0.000 1.204 299 P CA 0.059 63.287 63.100 0.214 0.000 0.768 299 P CB 0.746 32.580 31.700 0.223 0.000 0.842 300 D N 2.962 123.440 120.400 0.131 0.000 2.470 300 D HA -0.020 4.630 4.640 0.017 0.000 0.226 300 D C 0.722 177.004 176.300 -0.030 0.000 1.196 300 D CA -0.352 53.602 54.000 -0.077 0.000 0.979 300 D CB -0.432 40.258 40.800 -0.183 0.000 1.059 300 D HN 0.365 nan 8.370 nan 0.000 0.515 301 Y N 2.145 122.465 120.300 0.032 0.000 2.500 301 Y HA 0.130 4.680 4.550 0.001 0.000 0.270 301 Y C 0.971 177.002 175.900 0.218 0.000 1.134 301 Y CA -0.176 58.018 58.100 0.157 0.000 1.293 301 Y CB -0.535 37.981 38.460 0.093 0.000 1.063 301 Y HN 0.150 nan 8.280 nan 0.000 0.534 302 F N -0.844 118.820 119.950 -0.477 0.000 2.724 302 F HA 0.499 5.050 4.527 0.041 0.000 0.306 302 F C 1.437 176.970 175.800 -0.446 0.000 1.100 302 F CA -0.651 57.096 58.000 -0.422 0.000 1.255 302 F CB -0.187 38.406 39.000 -0.678 0.000 1.072 302 F HN -0.246 nan 8.300 nan 0.000 0.589 303 R N 1.265 121.238 120.500 -0.878 0.000 2.334 303 R HA 0.231 4.581 4.340 0.017 0.000 0.216 303 R C -0.206 175.949 176.300 -0.242 0.000 0.905 303 R CA 0.133 55.835 56.100 -0.662 0.000 1.064 303 R CB 0.139 30.024 30.300 -0.692 0.000 1.046 303 R HN 0.563 nan 8.270 nan 0.000 0.508 304 Q N -1.210 118.502 119.800 -0.146 0.000 2.462 304 Q HA 0.432 4.782 4.340 0.017 0.000 0.285 304 Q C -1.240 174.789 176.000 0.049 0.000 1.035 304 Q CA -0.863 54.926 55.803 -0.023 0.000 0.799 304 Q CB 1.654 30.382 28.738 -0.017 0.000 1.452 304 Q HN -0.213 nan 8.270 nan 0.000 0.404 305 S N -0.519 115.211 115.700 0.050 0.000 2.652 305 S HA 0.918 5.399 4.470 0.017 0.000 0.270 305 S C -0.111 174.524 174.600 0.057 0.000 1.243 305 S CA 0.198 58.433 58.200 0.059 0.000 0.999 305 S CB 1.246 64.462 63.200 0.027 0.000 0.973 305 S HN 0.854 nan 8.310 nan 0.000 0.544 306 G N -0.082 108.734 108.800 0.027 0.000 2.451 306 G HA2 0.492 4.462 3.960 0.017 0.000 0.292 306 G HA3 0.492 4.462 3.960 0.017 0.000 0.292 306 G C -1.662 173.013 174.900 -0.375 0.000 1.427 306 G CA -0.637 44.363 45.100 -0.166 0.000 0.792 306 G HN 0.585 nan 8.290 nan 0.000 0.498 307 T N 0.619 114.777 114.554 -0.660 0.000 2.792 307 T HA 0.594 4.955 4.350 0.017 0.000 0.280 307 T C -1.524 172.701 174.700 -0.792 0.000 0.990 307 T CA -0.038 61.755 62.100 -0.511 0.000 0.960 307 T CB 0.887 69.603 68.868 -0.253 0.000 0.939 307 T HN 0.376 nan 8.240 nan 0.000 0.439 308 Y N 1.978 122.288 120.300 0.017 0.000 2.681 308 Y HA 0.518 5.082 4.550 0.025 0.000 0.347 308 Y C 1.080 177.011 175.900 0.052 0.000 1.029 308 Y CA -0.492 57.649 58.100 0.069 0.000 1.279 308 Y CB 0.993 39.556 38.460 0.171 0.000 1.096 308 Y HN 1.032 nan 8.280 nan 0.000 0.580 309 G N 1.495 110.355 108.800 0.100 0.000 2.536 309 G HA2 -0.376 3.594 3.960 0.017 0.000 0.280 309 G HA3 -0.376 3.594 3.960 0.017 0.000 0.280 309 G C 1.120 176.049 174.900 0.049 0.000 1.152 309 G CA 0.476 45.621 45.100 0.074 0.000 0.970 309 G HN 0.961 nan 8.290 nan 0.000 0.549 310 S N 0.121 115.854 115.700 0.055 0.000 2.631 310 S HA 0.554 5.034 4.470 0.017 0.000 0.217 310 S C 0.837 175.459 174.600 0.038 0.000 0.958 310 S CA 0.542 58.764 58.200 0.035 0.000 0.920 310 S CB -0.034 63.185 63.200 0.032 0.000 0.776 310 S HN 0.668 nan 8.310 nan 0.000 0.517 311 I N 2.633 123.241 120.570 0.064 0.000 2.441 311 I HA 0.378 4.559 4.170 0.017 0.000 0.295 311 I C -0.126 176.003 176.117 0.019 0.000 0.994 311 I CA -0.607 60.721 61.300 0.048 0.000 1.144 311 I CB 2.171 40.221 38.000 0.085 0.000 1.314 311 I HN 0.156 nan 8.210 nan 0.000 0.445 312 T N 2.846 117.381 114.554 -0.031 0.000 2.829 312 T HA 0.759 5.119 4.350 0.017 0.000 0.280 312 T C -0.634 174.008 174.700 -0.097 0.000 0.999 312 T CA -0.727 61.339 62.100 -0.057 0.000 0.983 312 T CB 1.887 70.727 68.868 -0.046 0.000 0.968 312 T HN 0.217 nan 8.240 nan 0.000 0.446 313 V N 2.214 122.071 119.914 -0.095 0.000 2.656 313 V HA 0.598 4.728 4.120 0.017 0.000 0.307 313 V C -0.307 175.774 176.094 -0.021 0.000 1.051 313 V CA -0.851 61.373 62.300 -0.126 0.000 0.893 313 V CB 1.780 33.415 31.823 -0.313 0.000 0.999 313 V HN 1.063 nan 8.190 nan 0.000 0.426 314 E N 2.135 122.335 120.200 0.001 0.000 2.187 314 E HA 0.575 4.935 4.350 0.017 0.000 0.268 314 E C -1.099 175.540 176.600 0.066 0.000 0.896 314 E CA -0.272 56.147 56.400 0.032 0.000 0.766 314 E CB 1.859 31.576 29.700 0.027 0.000 1.142 314 E HN 0.672 nan 8.360 nan 0.000 0.408 315 S N 3.989 119.737 115.700 0.080 0.000 2.454 315 S HA 0.498 4.978 4.470 0.017 0.000 0.306 315 S C -1.110 173.576 174.600 0.143 0.000 1.100 315 S CA -0.678 57.592 58.200 0.117 0.000 1.087 315 S CB 0.577 63.825 63.200 0.080 0.000 1.019 315 S HN 0.447 nan 8.310 nan 0.000 0.480 316 K N 3.705 124.221 120.400 0.193 0.000 2.427 316 K HA 0.426 4.756 4.320 0.017 0.000 0.252 316 K C -0.838 175.891 176.600 0.216 0.000 0.931 316 K CA -0.585 55.802 56.287 0.166 0.000 0.793 316 K CB 1.961 34.523 32.500 0.103 0.000 1.211 316 K HN 0.582 nan 8.250 nan 0.000 0.426 317 M N 2.062 121.745 119.600 0.137 0.000 2.235 317 M HA 0.145 4.635 4.480 0.017 0.000 0.351 317 M C 0.775 177.035 176.300 -0.067 0.000 1.178 317 M CA 0.094 55.373 55.300 -0.035 0.000 1.143 317 M CB 1.050 33.613 32.600 -0.061 0.000 1.530 317 M HN 0.892 nan 8.290 nan 0.000 0.461 318 T N -0.723 113.744 114.554 -0.145 0.000 2.061 318 T HA 0.327 4.687 4.350 0.017 0.000 0.190 318 T C 0.027 174.667 174.700 -0.100 0.000 0.781 318 T CA -0.814 61.238 62.100 -0.079 0.000 1.192 318 T CB 0.100 68.946 68.868 -0.036 0.000 2.891 318 T HN 0.712 nan 8.240 nan 0.000 0.450 319 Q N 0.586 120.340 119.800 -0.077 0.000 2.316 319 Q HA 0.548 4.898 4.340 0.017 0.000 0.215 319 Q C -0.952 174.998 176.000 -0.083 0.000 1.020 319 Q CA -0.799 54.965 55.803 -0.065 0.000 0.970 319 Q CB 0.639 29.355 28.738 -0.037 0.000 1.187 319 Q HN 0.606 nan 8.270 nan 0.000 0.546 320 Q N 0.427 120.192 119.800 -0.058 0.000 2.304 320 Q HA 0.527 4.877 4.340 0.017 0.000 0.270 320 Q C -1.635 174.347 176.000 -0.030 0.000 1.035 320 Q CA -0.688 55.085 55.803 -0.050 0.000 0.781 320 Q CB 2.715 31.425 28.738 -0.047 0.000 1.261 320 Q HN 0.475 nan 8.270 nan 0.000 0.444 321 V N 1.457 121.358 119.914 -0.022 0.000 2.444 321 V HA 0.541 4.671 4.120 0.017 0.000 0.294 321 V C 0.319 176.404 176.094 -0.015 0.000 1.022 321 V CA -0.793 61.498 62.300 -0.016 0.000 0.850 321 V CB 1.755 33.572 31.823 -0.010 0.000 0.992 321 V HN 0.874 nan 8.190 nan 0.000 0.426 322 G N 3.450 112.239 108.800 -0.018 0.000 2.403 322 G HA2 0.466 4.436 3.960 0.017 0.000 0.259 322 G HA3 0.466 4.436 3.960 0.017 0.000 0.259 322 G C 0.381 175.266 174.900 -0.025 0.000 1.244 322 G CA -0.298 44.789 45.100 -0.021 0.000 0.849 322 G HN 0.749 nan 8.290 nan 0.000 0.532 323 L N 1.654 122.857 121.223 -0.034 0.000 2.664 323 L HA 0.401 4.751 4.340 0.017 0.000 0.233 323 L C 1.240 178.076 176.870 -0.056 0.000 1.113 323 L CA 0.477 55.291 54.840 -0.043 0.000 0.896 323 L CB -0.346 41.682 42.059 -0.051 0.000 1.163 323 L HN 0.922 nan 8.230 nan 0.000 0.497 324 G N -0.266 108.503 108.800 -0.052 0.000 2.587 324 G HA2 -0.080 3.890 3.960 0.017 0.000 0.686 324 G HA3 -0.080 3.890 3.960 0.017 0.000 0.686 324 G C -0.424 174.437 174.900 -0.065 0.000 1.236 324 G CA -0.595 44.472 45.100 -0.055 0.000 0.820 324 G HN 0.113 nan 8.290 nan 0.000 0.645 325 D N -1.061 119.304 120.400 -0.057 0.000 2.911 325 D HA -0.059 4.591 4.640 0.017 0.000 0.227 325 D C 1.995 178.264 176.300 -0.052 0.000 1.164 325 D CA 3.587 57.552 54.000 -0.059 0.000 0.782 325 D CB -1.273 39.479 40.800 -0.081 0.000 1.094 325 D HN 2.460 nan 8.370 nan 0.000 0.425 326 G N -1.267 107.508 108.800 -0.042 0.000 2.205 326 G HA2 -0.334 3.636 3.960 0.017 0.000 0.261 326 G HA3 -0.334 3.636 3.960 0.017 0.000 0.261 326 G C 0.358 175.237 174.900 -0.034 0.000 0.980 326 G CA 0.228 45.309 45.100 -0.032 0.000 0.632 326 G HN 0.484 nan 8.290 nan 0.000 0.533 327 I N 2.063 122.601 120.570 -0.053 0.000 2.587 327 I HA 0.271 4.452 4.170 0.017 0.000 0.284 327 I C 0.723 176.817 176.117 -0.037 0.000 1.134 327 I CA 0.458 61.725 61.300 -0.055 0.000 1.410 327 I CB 0.356 38.294 38.000 -0.103 0.000 1.392 327 I HN 0.063 nan 8.210 nan 0.000 0.545 328 M N 5.503 125.088 119.600 -0.024 0.000 2.436 328 M HA 0.525 5.015 4.480 0.017 0.000 0.331 328 M C -0.101 176.190 176.300 -0.014 0.000 1.135 328 M CA -0.810 54.478 55.300 -0.019 0.000 0.987 328 M CB 1.741 34.332 32.600 -0.015 0.000 1.687 328 M HN 0.586 nan 8.290 nan 0.000 0.445 329 A N 2.450 125.267 122.820 -0.006 0.000 2.267 329 A HA 0.573 4.903 4.320 0.017 0.000 0.315 329 A C -0.823 176.768 177.584 0.011 0.000 1.297 329 A CA -0.694 51.351 52.037 0.013 0.000 0.865 329 A CB 0.229 19.241 19.000 0.020 0.000 1.165 329 A HN 0.734 nan 8.150 nan 0.000 0.513 330 D N 3.234 123.660 120.400 0.043 0.000 2.232 330 D HA 0.438 5.088 4.640 0.017 0.000 0.242 330 D C -0.135 176.176 176.300 0.017 0.000 1.093 330 D CA 0.367 54.374 54.000 0.011 0.000 0.845 330 D CB 1.453 42.320 40.800 0.111 0.000 1.124 330 D HN 0.519 nan 8.370 nan 0.000 0.467 331 M N 1.905 121.405 119.600 -0.168 0.000 2.537 331 M HA 0.463 4.953 4.480 0.017 0.000 0.324 331 M C -1.005 175.095 176.300 -0.334 0.000 1.187 331 M CA -0.629 54.618 55.300 -0.089 0.000 0.993 331 M CB 1.444 34.027 32.600 -0.029 0.000 1.666 331 M HN 0.306 nan 8.290 nan 0.000 0.461 332 Y N -1.288 119.070 120.300 0.096 0.000 2.689 332 Y HA 0.577 5.136 4.550 0.014 0.000 0.333 332 Y C -0.407 175.543 175.900 0.083 0.000 1.190 332 Y CA -1.038 57.123 58.100 0.103 0.000 1.063 332 Y CB 1.917 40.470 38.460 0.155 0.000 1.294 332 Y HN 0.438 nan 8.280 nan 0.000 0.466 333 T N 2.653 117.369 114.554 0.270 0.000 2.879 333 T HA 0.592 4.952 4.350 0.017 0.000 0.290 333 T C -1.171 173.635 174.700 0.178 0.000 0.993 333 T CA -0.606 61.599 62.100 0.174 0.000 0.975 333 T CB 0.541 69.476 68.868 0.111 0.000 0.981 333 T HN 0.328 nan 8.240 nan 0.000 0.439 334 L N 3.326 124.647 121.223 0.162 0.000 2.298 334 L HA 0.463 4.813 4.340 0.017 0.000 0.284 334 L C 0.089 177.027 176.870 0.113 0.000 1.013 334 L CA -0.702 54.232 54.840 0.156 0.000 0.824 334 L CB 1.514 43.707 42.059 0.222 0.000 1.221 334 L HN 0.587 nan 8.230 nan 0.000 0.418 335 T N 4.717 119.316 114.554 0.074 0.000 2.743 335 T HA 0.515 4.875 4.350 0.017 0.000 0.292 335 T C 0.089 174.796 174.700 0.010 0.000 0.972 335 T CA -0.205 61.925 62.100 0.049 0.000 0.967 335 T CB 0.662 69.553 68.868 0.040 0.000 0.926 335 T HN 0.271 nan 8.240 nan 0.000 0.459 336 I N 4.271 124.850 120.570 0.015 0.000 2.312 336 I HA 0.417 4.597 4.170 0.017 0.000 0.290 336 I C 0.539 176.653 176.117 -0.005 0.000 1.008 336 I CA -0.619 60.666 61.300 -0.026 0.000 1.226 336 I CB 0.861 38.872 38.000 0.018 0.000 1.371 336 I HN 0.313 nan 8.210 nan 0.000 0.468 337 R N 5.219 125.706 120.500 -0.022 0.000 2.562 337 R HA 0.632 4.982 4.340 0.017 0.000 0.298 337 R C -0.845 175.455 176.300 -0.000 0.000 0.961 337 R CA -0.795 55.303 56.100 -0.003 0.000 0.881 337 R CB 2.592 32.889 30.300 -0.005 0.000 1.159 337 R HN 0.577 nan 8.270 nan 0.000 0.450 338 E N 1.600 121.806 120.200 0.011 0.000 2.311 338 E HA 0.339 4.699 4.350 0.017 0.000 0.281 338 E C -1.411 175.198 176.600 0.015 0.000 0.905 338 E CA -0.664 55.745 56.400 0.015 0.000 0.778 338 E CB 1.744 31.459 29.700 0.025 0.000 1.240 338 E HN 0.750 nan 8.360 nan 0.000 0.410 339 A N 2.633 125.460 122.820 0.012 0.000 2.566 339 A HA 0.412 4.743 4.320 0.017 0.000 0.245 339 A C 1.286 178.877 177.584 0.013 0.000 1.056 339 A CA 1.244 53.287 52.037 0.011 0.000 0.757 339 A CB -0.590 18.416 19.000 0.009 0.000 0.979 339 A HN 1.349 nan 8.150 nan 0.000 0.508 340 G N 1.215 110.022 108.800 0.013 0.000 2.176 340 G HA2 -0.182 3.788 3.960 0.017 0.000 0.253 340 G HA3 -0.182 3.788 3.960 0.017 0.000 0.253 340 G C 0.099 175.008 174.900 0.015 0.000 0.979 340 G CA 0.521 45.629 45.100 0.013 0.000 0.641 340 G HN 0.925 nan 8.290 nan 0.000 0.530 341 Q N -0.111 119.699 119.800 0.018 0.000 2.399 341 Q HA 0.508 4.858 4.340 0.017 0.000 0.276 341 Q C -0.118 175.897 176.000 0.024 0.000 1.098 341 Q CA -0.877 54.939 55.803 0.021 0.000 0.827 341 Q CB 1.471 30.223 28.738 0.023 0.000 1.386 341 Q HN 0.150 nan 8.270 nan 0.000 0.443 342 K N 1.539 121.957 120.400 0.029 0.000 2.350 342 K HA 0.211 4.541 4.320 0.017 0.000 0.279 342 K C -0.299 176.327 176.600 0.044 0.000 1.027 342 K CA 0.065 56.375 56.287 0.038 0.000 0.969 342 K CB 0.368 32.896 32.500 0.047 0.000 0.954 342 K HN 0.515 nan 8.250 nan 0.000 0.474 343 T N 3.941 118.521 114.554 0.044 0.000 2.851 343 T HA 0.273 4.633 4.350 0.017 0.000 0.298 343 T C 0.390 175.130 174.700 0.067 0.000 0.977 343 T CA -0.237 61.890 62.100 0.044 0.000 1.126 343 T CB 0.362 69.250 68.868 0.033 0.000 0.916 343 T HN 0.204 nan 8.240 nan 0.000 0.529 344 I N 3.165 123.780 120.570 0.075 0.000 2.498 344 I HA 0.344 4.525 4.170 0.017 0.000 0.290 344 I C 0.378 176.556 176.117 0.102 0.000 1.032 344 I CA -0.869 60.499 61.300 0.112 0.000 1.073 344 I CB 1.973 40.047 38.000 0.124 0.000 1.251 344 I HN 0.683 nan 8.210 nan 0.000 0.426 345 S N 5.387 121.151 115.700 0.106 0.000 2.475 345 S HA 0.805 5.286 4.470 0.017 0.000 0.298 345 S C -0.585 174.084 174.600 0.115 0.000 1.119 345 S CA -0.653 57.602 58.200 0.091 0.000 1.085 345 S CB 2.017 65.251 63.200 0.057 0.000 1.028 345 S HN 0.281 nan 8.310 nan 0.000 0.489 346 V N 3.735 123.722 119.914 0.121 0.000 2.487 346 V HA 0.476 4.607 4.120 0.017 0.000 0.298 346 V C -2.581 173.581 176.094 0.113 0.000 1.028 346 V CA -2.149 60.225 62.300 0.124 0.000 0.860 346 V CB 1.474 33.374 31.823 0.129 0.000 0.991 346 V HN 0.739 nan 8.190 nan 0.000 0.427 347 P HA 0.301 nan 4.420 nan 0.000 0.276 347 P C -0.899 176.454 177.300 0.088 0.000 1.230 347 P CA -0.069 63.085 63.100 0.090 0.000 0.776 347 P CB 0.940 32.680 31.700 0.067 0.000 0.888 348 V N 4.497 124.484 119.914 0.121 0.000 2.495 348 V HA 0.333 4.463 4.120 0.017 0.000 0.298 348 V C -0.082 176.088 176.094 0.127 0.000 1.031 348 V CA -0.664 61.692 62.300 0.092 0.000 0.871 348 V CB 2.329 34.219 31.823 0.111 0.000 0.988 348 V HN 0.184 nan 8.190 nan 0.000 0.432 349 V N 4.442 124.389 119.914 0.055 0.000 2.326 349 V HA 0.381 4.511 4.120 0.017 0.000 0.281 349 V C -0.273 175.882 176.094 0.102 0.000 1.015 349 V CA -0.482 61.870 62.300 0.086 0.000 0.823 349 V CB 1.048 32.901 31.823 0.049 0.000 1.009 349 V HN 0.931 nan 8.190 nan 0.000 0.436 350 H N 4.438 123.557 119.070 0.082 0.000 2.511 350 H HA 0.606 5.168 4.556 0.010 0.000 0.328 350 H C -1.415 173.998 175.328 0.143 0.000 1.044 350 H CA -0.712 55.382 56.048 0.078 0.000 1.212 350 H CB 1.966 31.887 29.762 0.266 0.000 1.428 350 H HN 0.442 nan 8.280 nan 0.000 0.483 351 V N 5.594 125.505 119.914 -0.006 0.000 2.318 351 V HA 0.176 4.306 4.120 0.017 0.000 0.271 351 V C 1.111 177.072 176.094 -0.223 0.000 1.030 351 V CA 0.204 62.471 62.300 -0.056 0.000 0.844 351 V CB 1.156 33.083 31.823 0.173 0.000 1.015 351 V HN 1.043 nan 8.190 nan 0.000 0.460 352 G N 3.830 112.381 108.800 -0.415 0.000 3.088 352 G HA2 -0.023 3.947 3.960 0.017 0.000 0.217 352 G HA3 -0.023 3.947 3.960 0.017 0.000 0.217 352 G C 0.560 175.482 174.900 0.037 0.000 1.159 352 G CA -0.030 44.925 45.100 -0.241 0.000 0.760 352 G HN 0.745 nan 8.290 nan 0.000 0.550 353 N N -0.699 118.039 118.700 0.064 0.000 2.467 353 N HA 0.116 4.867 4.740 0.017 0.000 0.278 353 N C -0.839 174.786 175.510 0.191 0.000 1.306 353 N CA -1.197 51.915 53.050 0.105 0.000 0.905 353 N CB 0.148 38.664 38.487 0.050 0.000 1.236 353 N HN 0.180 nan 8.380 nan 0.000 0.509 354 W N 3.646 124.961 121.300 0.025 0.000 2.453 354 W HA 0.493 5.180 4.660 0.044 0.000 0.298 354 W C -2.736 173.815 176.519 0.053 0.000 0.983 354 W CA -2.815 54.550 57.345 0.032 0.000 1.600 354 W CB 0.661 30.139 29.460 0.030 0.000 1.430 354 W HN 0.010 nan 8.180 nan 0.000 0.422 355 P HA -0.033 nan 4.420 nan 0.000 0.267 355 P C 0.362 177.762 177.300 0.166 0.000 1.200 355 P CA 0.517 63.749 63.100 0.221 0.000 0.772 355 P CB 1.305 33.111 31.700 0.177 0.000 0.855 356 D N 2.229 122.671 120.400 0.071 0.000 2.362 356 D HA -0.089 4.561 4.640 0.017 0.000 0.238 356 D C 0.460 176.776 176.300 0.026 0.000 1.212 356 D CA -0.009 53.988 54.000 -0.005 0.000 0.902 356 D CB 0.215 40.998 40.800 -0.028 0.000 1.180 356 D HN 0.368 nan 8.370 nan 0.000 0.445 357 Q N -1.984 117.811 119.800 -0.009 0.000 2.452 357 Q HA -0.201 4.149 4.340 0.017 0.000 0.248 357 Q C 0.203 176.246 176.000 0.072 0.000 0.874 357 Q CA 1.635 57.445 55.803 0.012 0.000 1.208 357 Q CB -2.793 25.944 28.738 -0.002 0.000 1.569 357 Q HN 0.916 nan 8.270 nan 0.000 0.579 358 T N -3.929 110.713 114.554 0.147 0.000 2.864 358 T HA 0.873 5.233 4.350 0.017 0.000 0.289 358 T C -0.881 174.053 174.700 0.390 0.000 1.082 358 T CA -0.320 61.911 62.100 0.218 0.000 1.009 358 T CB 2.783 71.785 68.868 0.224 0.000 1.234 358 T HN 0.474 nan 8.240 nan 0.000 0.526 359 A N 1.412 124.399 122.820 0.279 0.000 2.375 359 A HA 0.717 5.047 4.320 0.017 0.000 0.295 359 A C 0.190 177.746 177.584 -0.046 0.000 1.066 359 A CA -0.656 51.538 52.037 0.260 0.000 0.722 359 A CB 0.952 20.057 19.000 0.174 0.000 1.206 359 A HN 1.728 nan 8.150 nan 0.000 0.435 360 V N 1.448 121.109 119.914 -0.422 0.000 3.185 360 V HA 0.616 4.747 4.120 0.017 0.000 0.305 360 V C 0.914 176.835 176.094 -0.289 0.000 1.090 360 V CA -0.022 61.964 62.300 -0.523 0.000 1.107 360 V CB 0.686 31.938 31.823 -0.952 0.000 1.061 360 V HN 1.457 nan 8.190 nan 0.000 0.480 361 S N 1.578 117.146 115.700 -0.219 0.000 2.572 361 S HA 0.056 4.536 4.470 0.017 0.000 0.267 361 S C 1.434 175.959 174.600 -0.126 0.000 1.361 361 S CA 0.149 58.268 58.200 -0.136 0.000 1.009 361 S CB 0.655 63.789 63.200 -0.111 0.000 0.888 361 S HN 1.769 nan 8.310 nan 0.000 0.553 362 S N 0.854 116.506 115.700 -0.080 0.000 2.399 362 S HA -0.152 4.328 4.470 0.017 0.000 0.231 362 S C 1.367 175.927 174.600 -0.065 0.000 1.022 362 S CA 1.149 59.312 58.200 -0.061 0.000 0.983 362 S CB -0.786 62.387 63.200 -0.045 0.000 0.803 362 S HN 0.790 nan 8.310 nan 0.000 0.480 363 E N 1.536 121.693 120.200 -0.071 0.000 2.051 363 E HA -0.031 4.329 4.350 0.017 0.000 0.192 363 E C 2.217 178.771 176.600 -0.076 0.000 0.991 363 E CA 1.195 57.556 56.400 -0.064 0.000 0.799 363 E CB -0.807 28.856 29.700 -0.061 0.000 0.748 363 E HN 0.396 nan 8.360 nan 0.000 0.449 364 V N 0.831 120.678 119.914 -0.110 0.000 2.343 364 V HA -0.271 3.859 4.120 0.017 0.000 0.247 364 V C 2.137 178.152 176.094 -0.132 0.000 1.051 364 V CA 2.214 64.432 62.300 -0.137 0.000 1.036 364 V CB -0.841 30.855 31.823 -0.212 0.000 0.654 364 V HN 0.349 nan 8.190 nan 0.000 0.451 365 T N -0.519 113.950 114.554 -0.142 0.000 2.746 365 T HA -0.251 4.109 4.350 0.017 0.000 0.267 365 T C 1.951 176.636 174.700 -0.025 0.000 1.039 365 T CA 1.822 63.872 62.100 -0.083 0.000 1.142 365 T CB -0.200 68.637 68.868 -0.052 0.000 0.866 365 T HN 0.446 nan 8.240 nan 0.000 0.444 366 K N 0.987 121.368 120.400 -0.031 0.000 2.057 366 K HA -0.017 4.314 4.320 0.017 0.000 0.207 366 K C 2.507 179.100 176.600 -0.012 0.000 1.049 366 K CA 1.177 57.455 56.287 -0.015 0.000 0.931 366 K CB -0.293 32.195 32.500 -0.021 0.000 0.714 366 K HN 0.285 nan 8.250 nan 0.000 0.440 367 A N 1.137 123.942 122.820 -0.025 0.000 1.933 367 A HA -0.137 4.193 4.320 0.017 0.000 0.218 367 A C 2.003 179.584 177.584 -0.006 0.000 1.175 367 A CA 1.201 53.227 52.037 -0.019 0.000 0.628 367 A CB -0.514 18.468 19.000 -0.031 0.000 0.814 367 A HN 0.383 nan 8.150 nan 0.000 0.444 368 L N -0.275 120.946 121.223 -0.003 0.000 2.056 368 L HA 0.006 4.356 4.340 0.017 0.000 0.207 368 L C 2.637 179.530 176.870 0.039 0.000 1.078 368 L CA 2.135 56.991 54.840 0.025 0.000 0.749 368 L CB -0.820 41.269 42.059 0.050 0.000 0.901 368 L HN 0.318 nan 8.230 nan 0.000 0.433 369 A N -1.415 121.427 122.820 0.038 0.000 1.902 369 A HA -0.187 4.144 4.320 0.017 0.000 0.217 369 A C 2.392 179.993 177.584 0.028 0.000 1.181 369 A CA 1.998 54.059 52.037 0.040 0.000 0.623 369 A CB -0.954 18.069 19.000 0.038 0.000 0.818 369 A HN 0.529 nan 8.150 nan 0.000 0.443 370 S N -0.624 115.087 115.700 0.019 0.000 2.368 370 S HA -0.127 4.353 4.470 0.017 0.000 0.225 370 S C 1.867 176.477 174.600 0.016 0.000 1.030 370 S CA 1.405 59.614 58.200 0.014 0.000 0.999 370 S CB -0.400 62.804 63.200 0.007 0.000 0.844 370 S HN 0.520 nan 8.310 nan 0.000 0.459 371 L N 1.905 123.138 121.223 0.016 0.000 2.017 371 L HA -0.014 4.337 4.340 0.017 0.000 0.208 371 L C 2.147 179.032 176.870 0.024 0.000 1.073 371 L CA 1.596 56.447 54.840 0.018 0.000 0.745 371 L CB -0.754 41.316 42.059 0.017 0.000 0.894 371 L HN 0.121 nan 8.230 nan 0.000 0.432 372 V N 0.039 119.971 119.914 0.030 0.000 2.295 372 V HA -0.278 3.852 4.120 0.017 0.000 0.246 372 V C 2.314 178.427 176.094 0.031 0.000 1.049 372 V CA 2.031 64.350 62.300 0.032 0.000 1.024 372 V CB -0.842 31.004 31.823 0.037 0.000 0.648 372 V HN 0.466 nan 8.190 nan 0.000 0.447 373 D N -0.523 119.894 120.400 0.029 0.000 2.117 373 D HA -0.194 4.456 4.640 0.017 0.000 0.197 373 D C 2.205 178.521 176.300 0.027 0.000 0.987 373 D CA 1.507 55.524 54.000 0.029 0.000 0.829 373 D CB -0.142 40.673 40.800 0.026 0.000 0.961 373 D HN 0.452 nan 8.370 nan 0.000 0.460 374 Q N 0.646 120.459 119.800 0.022 0.000 2.084 374 Q HA -0.101 4.249 4.340 0.017 0.000 0.202 374 Q C 1.938 177.951 176.000 0.022 0.000 0.978 374 Q CA 1.822 57.637 55.803 0.019 0.000 0.844 374 Q CB -0.557 28.189 28.738 0.014 0.000 0.898 374 Q HN 0.107 nan 8.270 nan 0.000 0.426 375 T N 0.330 114.898 114.554 0.024 0.000 2.746 375 T HA -0.124 4.236 4.350 0.017 0.000 0.267 375 T C 1.723 176.445 174.700 0.036 0.000 1.039 375 T CA 1.455 63.572 62.100 0.027 0.000 1.142 375 T CB -0.635 68.252 68.868 0.031 0.000 0.866 375 T HN 0.476 nan 8.240 nan 0.000 0.444 376 A N 1.337 124.181 122.820 0.040 0.000 1.902 376 A HA -0.112 4.218 4.320 0.017 0.000 0.217 376 A C 2.203 179.819 177.584 0.053 0.000 1.181 376 A CA 1.973 54.041 52.037 0.052 0.000 0.623 376 A CB -0.625 18.404 19.000 0.048 0.000 0.818 376 A HN 0.469 nan 8.150 nan 0.000 0.443 377 E N -0.221 120.003 120.200 0.040 0.000 2.085 377 E HA -0.136 4.224 4.350 0.017 0.000 0.194 377 E C 2.024 178.644 176.600 0.033 0.000 0.994 377 E CA 2.117 58.539 56.400 0.036 0.000 0.801 377 E CB -0.581 29.135 29.700 0.027 0.000 0.743 377 E HN 0.521 nan 8.360 nan 0.000 0.453 378 T N 0.111 114.680 114.554 0.024 0.000 2.708 378 T HA -0.164 4.196 4.350 0.017 0.000 0.266 378 T C 1.792 176.495 174.700 0.004 0.000 1.037 378 T CA 1.742 63.849 62.100 0.011 0.000 1.146 378 T CB -0.289 68.582 68.868 0.005 0.000 0.865 378 T HN 0.049 nan 8.240 nan 0.000 0.435 379 K N 1.346 121.758 120.400 0.019 0.000 2.057 379 K HA 0.050 4.380 4.320 0.017 0.000 0.206 379 K C 2.361 179.000 176.600 0.065 0.000 1.050 379 K CA 1.158 57.451 56.287 0.010 0.000 0.935 379 K CB -0.250 32.288 32.500 0.063 0.000 0.715 379 K HN 0.156 nan 8.250 nan 0.000 0.439 380 R N 0.370 120.949 120.500 0.131 0.000 2.091 380 R HA -0.190 4.160 4.340 0.017 0.000 0.238 380 R C 1.993 178.374 176.300 0.134 0.000 1.136 380 R CA 2.086 58.297 56.100 0.185 0.000 0.959 380 R CB -0.536 29.832 30.300 0.115 0.000 0.856 380 R HN 0.312 nan 8.270 nan 0.000 0.437 381 N N 0.194 118.933 118.700 0.064 0.000 2.104 381 N HA -0.221 4.529 4.740 0.017 0.000 0.190 381 N C 1.885 177.405 175.510 0.016 0.000 1.024 381 N CA 1.751 54.823 53.050 0.038 0.000 0.853 381 N CB -0.188 38.309 38.487 0.018 0.000 1.008 381 N HN 0.191 nan 8.380 nan 0.000 0.424 382 M N -0.466 119.112 119.600 -0.038 0.000 2.080 382 M HA -0.197 4.293 4.480 0.017 0.000 0.260 382 M C 1.161 177.402 176.300 -0.100 0.000 1.068 382 M CA 1.646 56.877 55.300 -0.115 0.000 1.109 382 M CB -0.887 31.574 32.600 -0.231 0.000 1.342 382 M HN 0.254 nan 8.290 nan 0.000 0.405 383 Y N 1.317 121.625 120.300 0.013 0.000 2.224 383 Y HA -0.193 4.366 4.550 0.015 0.000 0.289 383 Y C 2.402 178.308 175.900 0.010 0.000 1.146 383 Y CA 1.840 59.947 58.100 0.012 0.000 1.182 383 Y CB -0.714 37.754 38.460 0.014 0.000 0.983 383 Y HN 0.425 nan 8.280 nan 0.000 0.524 384 E N -0.569 119.726 120.200 0.157 0.000 2.106 384 E HA -0.173 4.187 4.350 0.017 0.000 0.192 384 E C 2.297 178.932 176.600 0.059 0.000 0.984 384 E CA 1.488 57.943 56.400 0.092 0.000 0.806 384 E CB -0.319 29.420 29.700 0.066 0.000 0.750 384 E HN 0.514 nan 8.360 nan 0.000 0.458 385 S N 1.086 116.811 115.700 0.041 0.000 2.447 385 S HA -0.090 4.391 4.470 0.017 0.000 0.233 385 S C 1.675 176.290 174.600 0.025 0.000 1.006 385 S CA 0.847 59.060 58.200 0.022 0.000 0.957 385 S CB -0.091 63.111 63.200 0.003 0.000 0.773 385 S HN 0.105 nan 8.310 nan 0.000 0.507 386 K N 0.689 121.113 120.400 0.040 0.000 2.404 386 K HA 0.289 4.619 4.320 0.017 0.000 0.194 386 K C 0.929 177.564 176.600 0.058 0.000 1.023 386 K CA 0.307 56.621 56.287 0.045 0.000 1.094 386 K CB 0.018 32.549 32.500 0.053 0.000 0.841 386 K HN 0.504 nan 8.250 nan 0.000 0.523 387 G N 2.408 111.243 108.800 0.059 0.000 2.246 387 G HA2 -0.276 3.694 3.960 0.017 0.000 0.273 387 G HA3 -0.276 3.694 3.960 0.017 0.000 0.273 387 G C -0.014 174.920 174.900 0.057 0.000 1.055 387 G CA 0.475 45.605 45.100 0.050 0.000 0.851 387 G HN 0.307 nan 8.290 nan 0.000 0.500 388 S N -0.335 115.417 115.700 0.087 0.000 2.549 388 S HA 0.441 4.921 4.470 0.017 0.000 0.286 388 S C 1.940 176.553 174.600 0.021 0.000 1.314 388 S CA 0.809 59.051 58.200 0.071 0.000 1.062 388 S CB 0.685 63.949 63.200 0.107 0.000 0.865 388 S HN 1.606 nan 8.310 nan 0.000 0.498 389 S N 4.053 119.753 115.700 0.001 0.000 2.515 389 S HA 0.039 4.519 4.470 0.017 0.000 0.231 389 S C 1.793 176.374 174.600 -0.033 0.000 0.987 389 S CA 0.453 58.646 58.200 -0.012 0.000 0.936 389 S CB -0.455 62.738 63.200 -0.011 0.000 0.766 389 S HN 0.908 nan 8.310 nan 0.000 0.528 390 A N 1.455 124.238 122.820 -0.062 0.000 2.067 390 A HA 0.140 4.470 4.320 0.017 0.000 0.219 390 A C 2.166 179.713 177.584 -0.063 0.000 1.158 390 A CA 1.181 53.163 52.037 -0.092 0.000 0.661 390 A CB -0.860 18.027 19.000 -0.189 0.000 0.801 390 A HN 0.465 nan 8.150 nan 0.000 0.452 391 V N -0.641 119.252 119.914 -0.034 0.000 2.720 391 V HA -0.178 3.952 4.120 0.017 0.000 0.256 391 V C 2.468 178.552 176.094 -0.016 0.000 1.082 391 V CA 1.688 63.980 62.300 -0.012 0.000 1.101 391 V CB -0.827 31.003 31.823 0.011 0.000 0.693 391 V HN 0.584 nan 8.190 nan 0.000 0.479 392 A N -1.264 121.543 122.820 -0.021 0.000 2.379 392 A HA 0.145 4.475 4.320 0.017 0.000 0.236 392 A C 0.659 178.224 177.584 -0.033 0.000 1.272 392 A CA 0.027 52.051 52.037 -0.022 0.000 0.886 392 A CB -0.068 18.922 19.000 -0.017 0.000 0.962 392 A HN 0.406 nan 8.150 nan 0.000 0.504 393 D N -0.048 120.327 120.400 -0.042 0.000 2.440 393 D HA 0.092 4.742 4.640 0.017 0.000 0.239 393 D C -0.109 176.151 176.300 -0.066 0.000 1.084 393 D CA -0.295 53.672 54.000 -0.054 0.000 0.843 393 D CB 1.009 41.776 40.800 -0.054 0.000 1.097 393 D HN 0.236 nan 8.370 nan 0.000 0.531 394 D N 1.882 122.234 120.400 -0.081 0.000 2.309 394 D HA -0.153 4.497 4.640 0.017 0.000 0.212 394 D C 1.125 177.337 176.300 -0.147 0.000 0.968 394 D CA 0.740 54.681 54.000 -0.097 0.000 0.882 394 D CB 0.581 41.319 40.800 -0.104 0.000 0.918 394 D HN 0.363 nan 8.370 nan 0.000 0.503 395 S N -1.175 114.419 115.700 -0.177 0.000 2.575 395 S HA 0.133 4.613 4.470 0.017 0.000 0.215 395 S C 0.737 175.329 174.600 -0.014 0.000 0.966 395 S CA -0.329 57.720 58.200 -0.251 0.000 0.911 395 S CB 0.574 63.579 63.200 -0.325 0.000 0.780 395 S HN 0.042 nan 8.310 nan 0.000 0.514 396 K N 0.318 120.702 120.400 -0.026 0.000 2.313 396 K HA 0.621 4.951 4.320 0.017 0.000 0.235 396 K C -0.247 176.339 176.600 -0.022 0.000 1.035 396 K CA -1.054 55.225 56.287 -0.013 0.000 0.868 396 K CB 0.856 33.321 32.500 -0.057 0.000 1.232 396 K HN 0.040 nan 8.250 nan 0.000 0.459 397 L N 0.115 121.310 121.223 -0.047 0.000 4.040 397 L HA -0.282 4.068 4.340 0.017 0.000 0.410 397 L C -0.470 176.410 176.870 0.017 0.000 1.187 397 L CA 0.508 55.329 54.840 -0.032 0.000 0.956 397 L CB -1.414 40.625 42.059 -0.033 0.000 2.022 397 L HN 0.534 nan 8.230 nan 0.000 0.897 398 R N 0.334 120.855 120.500 0.034 0.000 2.312 398 R HA 0.447 4.798 4.340 0.017 0.000 0.311 398 R C -2.227 174.099 176.300 0.044 0.000 1.004 398 R CA -1.804 54.328 56.100 0.053 0.000 0.902 398 R CB 0.795 31.154 30.300 0.098 0.000 1.073 398 R HN -0.175 nan 8.270 nan 0.000 0.457 399 P HA -0.005 nan 4.420 nan 0.000 0.268 399 P C -0.810 176.505 177.300 0.025 0.000 1.205 399 P CA -0.039 63.081 63.100 0.033 0.000 0.771 399 P CB 0.704 32.424 31.700 0.034 0.000 0.858 400 V N 5.140 125.061 119.914 0.012 0.000 2.417 400 V HA 0.408 4.538 4.120 0.017 0.000 0.291 400 V C 0.108 176.202 176.094 -0.001 0.000 1.024 400 V CA -0.299 62.006 62.300 0.008 0.000 0.861 400 V CB 1.231 33.055 31.823 0.002 0.000 0.985 400 V HN 0.314 nan 8.190 nan 0.000 0.436 401 I N 5.173 125.748 120.570 0.009 0.000 2.498 401 I HA 0.692 4.872 4.170 0.017 0.000 0.290 401 I C -0.547 175.589 176.117 0.031 0.000 1.032 401 I CA -0.284 61.002 61.300 -0.023 0.000 1.073 401 I CB 2.013 40.006 38.000 -0.011 0.000 1.251 401 I HN 0.939 nan 8.210 nan 0.000 0.426 402 H N 3.633 122.664 119.070 -0.065 0.000 3.046 402 H HA 0.809 5.352 4.556 -0.022 0.000 0.361 402 H C -0.695 174.597 175.328 -0.061 0.000 1.235 402 H CA -1.059 54.948 56.048 -0.069 0.000 1.146 402 H CB 1.043 30.749 29.762 -0.094 0.000 1.859 402 H HN 0.698 nan 8.280 nan 0.000 0.548 403 C N 1.418 120.832 119.300 0.190 0.000 3.070 403 C HA 0.582 5.052 4.460 0.017 0.000 0.076 403 C C 1.816 177.011 174.990 0.342 0.000 2.295 403 C CA -0.003 59.100 59.018 0.140 0.000 1.731 403 C CB 0.361 28.051 27.740 -0.084 0.000 2.780 403 C HN 0.961 nan 8.230 nan 0.000 0.381 404 R N 0.616 121.230 120.500 0.189 0.000 2.072 404 R HA 0.328 4.678 4.340 0.017 0.000 0.214 404 R C 2.045 178.492 176.300 0.244 0.000 1.168 404 R CA 1.209 57.443 56.100 0.223 0.000 1.020 404 R CB -0.456 29.913 30.300 0.115 0.000 0.914 404 R HN 0.719 nan 8.270 nan 0.000 0.449 405 A N -0.439 122.490 122.820 0.182 0.000 2.095 405 A HA 0.250 4.580 4.320 0.017 0.000 0.212 405 A C 1.208 178.846 177.584 0.090 0.000 1.162 405 A CA 0.777 52.936 52.037 0.202 0.000 0.753 405 A CB 0.106 19.110 19.000 0.006 0.000 0.840 405 A HN 0.604 nan 8.150 nan 0.000 0.468 406 G N -1.034 107.796 108.800 0.051 0.000 2.182 406 G HA2 -0.164 3.806 3.960 0.017 0.000 0.248 406 G HA3 -0.164 3.806 3.960 0.017 0.000 0.248 406 G C 0.755 175.656 174.900 0.001 0.000 1.042 406 G CA 0.821 45.938 45.100 0.030 0.000 0.775 406 G HN 1.698 nan 8.290 nan 0.000 0.501 407 V N -4.612 115.287 119.914 -0.025 0.000 3.408 407 V HA 0.668 4.798 4.120 0.017 0.000 0.263 407 V C 1.750 177.817 176.094 -0.044 0.000 1.503 407 V CA 1.429 63.711 62.300 -0.030 0.000 1.046 407 V CB -0.077 31.724 31.823 -0.037 0.000 0.851 407 V HN 0.919 nan 8.190 nan 0.000 0.435 408 G N 0.942 109.696 108.800 -0.077 0.000 2.680 408 G HA2 0.108 4.078 3.960 0.017 0.000 0.224 408 G HA3 0.108 4.078 3.960 0.017 0.000 0.224 408 G C 1.414 176.245 174.900 -0.115 0.000 1.454 408 G CA 0.423 45.474 45.100 -0.082 0.000 0.900 408 G HN 0.322 nan 8.290 nan 0.000 0.570 409 R N -0.079 120.256 120.500 -0.276 0.000 2.091 409 R HA -0.048 4.302 4.340 0.017 0.000 0.238 409 R C 2.794 178.894 176.300 -0.333 0.000 1.136 409 R CA 1.844 57.598 56.100 -0.576 0.000 0.959 409 R CB -0.706 28.895 30.300 -1.166 0.000 0.856 409 R HN 0.304 nan 8.270 nan 0.000 0.437 410 T N 0.646 115.078 114.554 -0.204 0.000 2.720 410 T HA -0.157 4.203 4.350 0.017 0.000 0.268 410 T C 1.894 176.582 174.700 -0.021 0.000 1.037 410 T CA 1.496 63.544 62.100 -0.087 0.000 1.144 410 T CB -0.210 68.632 68.868 -0.043 0.000 0.864 410 T HN 0.420 nan 8.240 nan 0.000 0.444 411 A N 0.872 123.685 122.820 -0.013 0.000 1.930 411 A HA -0.108 4.222 4.320 0.017 0.000 0.217 411 A C 2.241 179.858 177.584 0.055 0.000 1.175 411 A CA 1.699 53.749 52.037 0.022 0.000 0.627 411 A CB -0.659 18.352 19.000 0.018 0.000 0.815 411 A HN 0.557 nan 8.150 nan 0.000 0.443 412 Q N -0.869 118.981 119.800 0.083 0.000 2.084 412 Q HA -0.186 4.164 4.340 0.017 0.000 0.202 412 Q C 1.985 178.083 176.000 0.164 0.000 0.978 412 Q CA 1.768 57.663 55.803 0.153 0.000 0.844 412 Q CB -0.230 28.679 28.738 0.285 0.000 0.898 412 Q HN 0.549 nan 8.270 nan 0.000 0.426 413 L N 0.465 121.794 121.223 0.176 0.000 2.056 413 L HA -0.107 4.244 4.340 0.017 0.000 0.207 413 L C 2.006 178.930 176.870 0.091 0.000 1.078 413 L CA 1.552 56.486 54.840 0.156 0.000 0.749 413 L CB -0.394 41.758 42.059 0.155 0.000 0.901 413 L HN 0.317 nan 8.230 nan 0.000 0.433 414 I N -0.406 120.203 120.570 0.066 0.000 2.286 414 I HA -0.227 3.953 4.170 0.017 0.000 0.248 414 I C 2.445 178.593 176.117 0.052 0.000 1.115 414 I CA 1.278 62.609 61.300 0.052 0.000 1.392 414 I CB -1.063 36.962 38.000 0.042 0.000 1.065 414 I HN 0.444 nan 8.210 nan 0.000 0.418 415 G N 0.503 109.337 108.800 0.057 0.000 2.418 415 G HA2 -0.248 3.723 3.960 0.017 0.000 0.217 415 G HA3 -0.248 3.723 3.960 0.017 0.000 0.217 415 G C 1.858 176.788 174.900 0.050 0.000 1.158 415 G CA 0.822 45.954 45.100 0.052 0.000 0.771 415 G HN 0.494 nan 8.290 nan 0.000 0.545 416 A N 0.471 123.326 122.820 0.058 0.000 1.933 416 A HA 0.068 4.398 4.320 0.017 0.000 0.218 416 A C 2.455 180.064 177.584 0.041 0.000 1.175 416 A CA 1.734 53.801 52.037 0.048 0.000 0.628 416 A CB -0.331 18.702 19.000 0.056 0.000 0.814 416 A HN 0.391 nan 8.150 nan 0.000 0.444 417 M N -0.369 119.258 119.600 0.046 0.000 2.159 417 M HA -0.178 4.312 4.480 0.017 0.000 0.263 417 M C 2.484 178.804 176.300 0.034 0.000 1.063 417 M CA 1.725 57.048 55.300 0.039 0.000 1.110 417 M CB -0.668 31.957 32.600 0.042 0.000 1.374 417 M HN 0.798 nan 8.290 nan 0.000 0.411 418 C N -0.125 119.196 119.300 0.035 0.000 2.432 418 C HA -0.006 4.465 4.460 0.017 0.000 0.282 418 C C 2.342 177.349 174.990 0.029 0.000 1.388 418 C CA 0.226 59.263 59.018 0.032 0.000 1.777 418 C CB -0.983 26.776 27.740 0.033 0.000 1.882 418 C HN 0.527 nan 8.230 nan 0.000 0.520 419 M N 1.310 120.928 119.600 0.029 0.000 2.558 419 M HA 0.039 4.529 4.480 0.017 0.000 0.255 419 M C 1.591 177.904 176.300 0.021 0.000 1.113 419 M CA 0.791 56.107 55.300 0.026 0.000 1.097 419 M CB -0.542 32.073 32.600 0.026 0.000 1.426 419 M HN 0.493 nan 8.290 nan 0.000 0.488 420 N N 0.501 119.214 118.700 0.022 0.000 2.336 420 N HA -0.038 4.712 4.740 0.017 0.000 0.189 420 N C -0.284 175.237 175.510 0.019 0.000 1.113 420 N CA 0.228 53.290 53.050 0.019 0.000 0.858 420 N CB 0.343 38.842 38.487 0.020 0.000 0.970 420 N HN 0.050 nan 8.380 nan 0.000 0.471 421 D N -0.258 120.154 120.400 0.020 0.000 2.313 421 D HA 0.036 4.686 4.640 0.017 0.000 0.239 421 D C 0.784 177.094 176.300 0.017 0.000 1.142 421 D CA -0.045 53.967 54.000 0.019 0.000 0.847 421 D CB 1.123 41.936 40.800 0.021 0.000 1.082 421 D HN 0.277 nan 8.370 nan 0.000 0.480 422 S N 3.674 119.383 115.700 0.015 0.000 2.547 422 S HA -0.104 4.376 4.470 0.017 0.000 0.235 422 S C 1.361 175.969 174.600 0.013 0.000 0.980 422 S CA 0.486 58.694 58.200 0.014 0.000 0.941 422 S CB -0.008 63.199 63.200 0.012 0.000 0.763 422 S HN 0.497 nan 8.310 nan 0.000 0.532 423 R N 0.946 121.454 120.500 0.014 0.000 2.300 423 R HA 0.260 4.610 4.340 0.017 0.000 0.199 423 R C 0.245 176.553 176.300 0.014 0.000 0.920 423 R CA 0.206 56.313 56.100 0.013 0.000 1.046 423 R CB -0.108 30.200 30.300 0.012 0.000 0.984 423 R HN 0.321 nan 8.270 nan 0.000 0.493 424 N N 0.896 119.605 118.700 0.016 0.000 2.378 424 N HA 0.069 4.819 4.740 0.017 0.000 0.243 424 N C -0.706 174.816 175.510 0.019 0.000 1.137 424 N CA 0.158 53.219 53.050 0.018 0.000 0.862 424 N CB 0.739 39.239 38.487 0.021 0.000 1.116 424 N HN -0.040 nan 8.380 nan 0.000 0.499 425 S N 1.360 117.070 115.700 0.017 0.000 2.549 425 S HA 0.003 4.483 4.470 0.017 0.000 0.286 425 S C 0.921 175.532 174.600 0.018 0.000 1.314 425 S CA 0.056 58.267 58.200 0.018 0.000 1.062 425 S CB 0.758 63.967 63.200 0.016 0.000 0.865 425 S HN 0.285 nan 8.310 nan 0.000 0.498 426 Q N -1.409 118.404 119.800 0.022 0.000 2.342 426 Q HA -0.208 4.142 4.340 0.017 0.000 0.196 426 Q C -0.278 175.734 176.000 0.021 0.000 0.629 426 Q CA 0.537 56.352 55.803 0.021 0.000 1.365 426 Q CB -1.767 26.979 28.738 0.014 0.000 1.406 426 Q HN 0.665 nan 8.270 nan 0.000 0.840 427 L N 2.472 123.709 121.223 0.023 0.000 2.477 427 L HA 0.265 4.615 4.340 0.017 0.000 0.272 427 L C 0.741 177.629 176.870 0.030 0.000 1.157 427 L CA 0.634 55.489 54.840 0.024 0.000 0.889 427 L CB 0.762 42.835 42.059 0.024 0.000 1.158 427 L HN 0.259 nan 8.230 nan 0.000 0.473 428 S N 3.402 119.118 115.700 0.027 0.000 2.669 428 S HA 0.309 4.789 4.470 0.017 0.000 0.270 428 S C 1.200 175.823 174.600 0.038 0.000 1.225 428 S CA -0.446 57.773 58.200 0.032 0.000 0.991 428 S CB 1.375 64.587 63.200 0.021 0.000 0.987 428 S HN 0.454 nan 8.310 nan 0.000 0.552 429 V N 1.178 121.121 119.914 0.047 0.000 2.407 429 V HA -0.135 3.995 4.120 0.017 0.000 0.248 429 V C 2.764 178.880 176.094 0.037 0.000 1.055 429 V CA 2.250 64.579 62.300 0.049 0.000 1.049 429 V CB -1.240 30.620 31.823 0.063 0.000 0.662 429 V HN 1.048 nan 8.190 nan 0.000 0.455 430 E N 0.090 120.308 120.200 0.030 0.000 2.085 430 E HA -0.281 4.079 4.350 0.017 0.000 0.194 430 E C 1.874 178.487 176.600 0.022 0.000 0.994 430 E CA 1.707 58.120 56.400 0.023 0.000 0.801 430 E CB -0.075 29.634 29.700 0.015 0.000 0.743 430 E HN 0.607 nan 8.360 nan 0.000 0.453 431 D N 0.150 120.563 120.400 0.022 0.000 2.084 431 D HA -0.187 4.463 4.640 0.017 0.000 0.194 431 D C 2.132 178.447 176.300 0.024 0.000 0.990 431 D CA 1.296 55.308 54.000 0.021 0.000 0.826 431 D CB -0.290 40.522 40.800 0.020 0.000 0.971 431 D HN 0.301 nan 8.370 nan 0.000 0.453 432 M N 0.357 119.975 119.600 0.029 0.000 2.088 432 M HA -0.190 4.300 4.480 0.017 0.000 0.256 432 M C 2.423 178.743 176.300 0.032 0.000 1.071 432 M CA 1.320 56.639 55.300 0.032 0.000 1.097 432 M CB -0.356 32.266 32.600 0.036 0.000 1.315 432 M HN -0.093 nan 8.290 nan 0.000 0.406 433 V N 0.030 119.963 119.914 0.032 0.000 2.453 433 V HA -0.206 3.924 4.120 0.017 0.000 0.247 433 V C 2.502 178.614 176.094 0.029 0.000 1.048 433 V CA 1.959 64.278 62.300 0.031 0.000 1.049 433 V CB -1.051 30.791 31.823 0.031 0.000 0.672 433 V HN 0.616 nan 8.190 nan 0.000 0.457 434 S N 0.084 115.800 115.700 0.026 0.000 2.382 434 S HA -0.297 4.183 4.470 0.017 0.000 0.228 434 S C 1.924 176.539 174.600 0.025 0.000 1.027 434 S CA 1.588 59.802 58.200 0.024 0.000 0.991 434 S CB -0.477 62.734 63.200 0.019 0.000 0.823 434 S HN 0.672 nan 8.310 nan 0.000 0.469 435 Q N 0.517 120.332 119.800 0.025 0.000 2.079 435 Q HA 0.083 4.433 4.340 0.017 0.000 0.200 435 Q C 2.397 178.416 176.000 0.032 0.000 0.974 435 Q CA 1.574 57.393 55.803 0.026 0.000 0.840 435 Q CB -0.334 28.419 28.738 0.026 0.000 0.898 435 Q HN 0.595 nan 8.270 nan 0.000 0.430 436 M N -0.159 119.461 119.600 0.034 0.000 2.159 436 M HA -0.164 4.326 4.480 0.017 0.000 0.263 436 M C 2.091 178.416 176.300 0.042 0.000 1.063 436 M CA 1.485 56.808 55.300 0.038 0.000 1.110 436 M CB -0.173 32.448 32.600 0.036 0.000 1.374 436 M HN 0.115 nan 8.290 nan 0.000 0.411 437 R N -0.405 120.120 120.500 0.041 0.000 2.075 437 R HA -0.065 4.285 4.340 0.017 0.000 0.232 437 R C 2.116 178.451 176.300 0.059 0.000 1.126 437 R CA 1.163 57.293 56.100 0.050 0.000 0.963 437 R CB -0.510 29.816 30.300 0.043 0.000 0.858 437 R HN 0.220 nan 8.270 nan 0.000 0.435 438 V N 1.259 121.197 119.914 0.040 0.000 2.626 438 V HA -0.201 3.929 4.120 0.017 0.000 0.252 438 V C 1.777 177.885 176.094 0.022 0.000 1.067 438 V CA 1.645 63.960 62.300 0.026 0.000 1.081 438 V CB -0.342 31.489 31.823 0.013 0.000 0.686 438 V HN 0.375 nan 8.190 nan 0.000 0.468 439 Q N -1.216 118.606 119.800 0.037 0.000 2.360 439 Q HA 0.128 4.478 4.340 0.017 0.000 0.202 439 Q C 1.974 178.009 176.000 0.058 0.000 0.915 439 Q CA 0.283 56.112 55.803 0.042 0.000 0.943 439 Q CB 0.515 29.282 28.738 0.048 0.000 1.064 439 Q HN 0.598 nan 8.270 nan 0.000 0.511 440 R N 0.054 120.601 120.500 0.078 0.000 4.650 440 R HA 0.081 4.431 4.340 0.017 0.000 0.128 440 R C -0.868 175.544 176.300 0.187 0.000 1.329 440 R CA 0.902 57.062 56.100 0.101 0.000 0.975 440 R CB 0.712 31.051 30.300 0.064 0.000 1.371 440 R HN 0.247 nan 8.270 nan 0.000 0.424 441 N N -2.205 116.585 118.700 0.150 0.000 3.046 441 N HA 0.180 4.930 4.740 0.017 0.000 0.243 441 N C 0.004 175.574 175.510 0.100 0.000 1.452 441 N CA -0.283 52.874 53.050 0.179 0.000 0.882 441 N CB 0.743 39.264 38.487 0.056 0.000 1.425 441 N HN 0.150 nan 8.380 nan 0.000 0.517 442 G N -0.555 108.300 108.800 0.092 0.000 2.708 442 G HA2 0.000 3.971 3.960 0.017 0.000 0.210 442 G HA3 0.000 3.971 3.960 0.017 0.000 0.210 442 G C 0.439 175.350 174.900 0.020 0.000 1.141 442 G CA 0.471 45.604 45.100 0.054 0.000 0.788 442 G HN 0.571 nan 8.290 nan 0.000 0.531 443 I N 0.581 121.153 120.570 0.003 0.000 3.427 443 I HA 0.167 4.347 4.170 0.017 0.000 0.288 443 I C 0.980 177.091 176.117 -0.009 0.000 1.249 443 I CA -0.168 61.122 61.300 -0.017 0.000 1.421 443 I CB -0.808 37.165 38.000 -0.045 0.000 1.086 443 I HN 0.110 nan 8.210 nan 0.000 0.448 444 M N 2.008 121.611 119.600 0.007 0.000 2.336 444 M HA -0.053 4.437 4.480 0.017 0.000 0.371 444 M C 0.535 176.842 176.300 0.012 0.000 1.542 444 M CA 0.737 56.043 55.300 0.010 0.000 0.959 444 M CB -0.472 32.143 32.600 0.024 0.000 2.033 444 M HN 0.013 nan 8.290 nan 0.000 0.472 445 V N 3.304 123.223 119.914 0.008 0.000 5.851 445 V HA -0.223 3.907 4.120 0.017 0.000 0.335 445 V C 1.218 177.317 176.094 0.008 0.000 0.546 445 V CA 0.881 63.192 62.300 0.018 0.000 1.140 445 V CB -1.626 30.214 31.823 0.028 0.000 1.294 445 V HN 1.018 nan 8.190 nan 0.000 0.532 446 Q N 1.876 121.672 119.800 -0.006 0.000 1.994 446 Q HA -0.067 4.284 4.340 0.017 0.000 0.198 446 Q C 1.180 177.176 176.000 -0.006 0.000 0.976 446 Q CA 1.101 56.893 55.803 -0.019 0.000 0.828 446 Q CB 0.292 29.003 28.738 -0.046 0.000 0.894 446 Q HN 0.704 nan 8.270 nan 0.000 0.432 447 K N 1.883 122.287 120.400 0.006 0.000 2.185 447 K HA 0.045 4.375 4.320 0.017 0.000 0.271 447 K C 0.573 177.189 176.600 0.027 0.000 1.013 447 K CA -0.056 56.241 56.287 0.017 0.000 0.943 447 K CB 0.658 33.177 32.500 0.032 0.000 0.998 447 K HN 0.183 nan 8.250 nan 0.000 0.468 448 D N 1.862 122.276 120.400 0.023 0.000 2.178 448 D HA -0.153 4.498 4.640 0.017 0.000 0.201 448 D C 1.351 177.671 176.300 0.034 0.000 0.980 448 D CA 1.150 55.165 54.000 0.026 0.000 0.842 448 D CB 0.437 41.249 40.800 0.020 0.000 0.948 448 D HN 0.534 nan 8.370 nan 0.000 0.472 449 E N 1.054 121.277 120.200 0.038 0.000 2.204 449 E HA -0.186 4.174 4.350 0.017 0.000 0.194 449 E C 1.800 178.436 176.600 0.059 0.000 0.989 449 E CA 0.662 57.088 56.400 0.044 0.000 0.824 449 E CB -0.536 29.193 29.700 0.047 0.000 0.756 449 E HN 0.453 nan 8.360 nan 0.000 0.477 450 Q N 0.242 120.086 119.800 0.073 0.000 2.083 450 Q HA -0.025 4.325 4.340 0.017 0.000 0.198 450 Q C 2.293 178.336 176.000 0.071 0.000 0.969 450 Q CA 0.828 56.688 55.803 0.096 0.000 0.838 450 Q CB -0.143 28.657 28.738 0.103 0.000 0.900 450 Q HN 0.162 nan 8.270 nan 0.000 0.436 451 L N 1.428 122.684 121.223 0.054 0.000 2.083 451 L HA -0.174 4.176 4.340 0.017 0.000 0.209 451 L C 1.392 178.289 176.870 0.044 0.000 1.083 451 L CA 1.816 56.684 54.840 0.047 0.000 0.752 451 L CB -0.358 41.724 42.059 0.039 0.000 0.899 451 L HN 0.095 nan 8.230 nan 0.000 0.433 452 D N -0.865 119.558 120.400 0.039 0.000 2.178 452 D HA -0.157 4.493 4.640 0.017 0.000 0.201 452 D C 2.335 178.649 176.300 0.023 0.000 0.980 452 D CA 1.484 55.503 54.000 0.031 0.000 0.842 452 D CB -0.152 40.663 40.800 0.024 0.000 0.948 452 D HN 0.293 nan 8.370 nan 0.000 0.472 453 V N 1.137 121.068 119.914 0.029 0.000 2.295 453 V HA -0.208 3.922 4.120 0.017 0.000 0.246 453 V C 2.639 178.745 176.094 0.021 0.000 1.049 453 V CA 1.104 63.415 62.300 0.019 0.000 1.024 453 V CB -0.431 31.412 31.823 0.033 0.000 0.648 453 V HN 0.206 nan 8.190 nan 0.000 0.447 454 L N -0.745 120.500 121.223 0.038 0.000 2.083 454 L HA -0.166 4.184 4.340 0.017 0.000 0.209 454 L C 2.358 179.248 176.870 0.034 0.000 1.083 454 L CA 1.565 56.428 54.840 0.039 0.000 0.752 454 L CB -0.534 41.555 42.059 0.049 0.000 0.899 454 L HN 0.278 nan 8.230 nan 0.000 0.433 455 I N -0.014 120.579 120.570 0.039 0.000 2.226 455 I HA -0.302 3.878 4.170 0.017 0.000 0.245 455 I C 2.730 178.842 176.117 -0.008 0.000 1.100 455 I CA 1.340 62.670 61.300 0.051 0.000 1.374 455 I CB -0.282 37.759 38.000 0.067 0.000 1.057 455 I HN 0.242 nan 8.210 nan 0.000 0.413 456 K N 1.317 121.700 120.400 -0.028 0.000 2.097 456 K HA -0.156 4.174 4.320 0.017 0.000 0.206 456 K C 2.170 178.718 176.600 -0.086 0.000 1.049 456 K CA 1.281 57.523 56.287 -0.074 0.000 0.933 456 K CB -0.014 32.455 32.500 -0.050 0.000 0.717 456 K HN 0.267 nan 8.250 nan 0.000 0.442 457 L N 0.284 121.480 121.223 -0.044 0.000 2.093 457 L HA -0.127 4.223 4.340 0.017 0.000 0.208 457 L C 2.598 179.444 176.870 -0.040 0.000 1.085 457 L CA 1.110 55.928 54.840 -0.036 0.000 0.755 457 L CB -0.471 41.583 42.059 -0.008 0.000 0.904 457 L HN 0.269 nan 8.230 nan 0.000 0.435 458 A N -0.046 122.761 122.820 -0.021 0.000 1.898 458 A HA -0.260 4.070 4.320 0.017 0.000 0.216 458 A C 2.237 179.783 177.584 -0.063 0.000 1.181 458 A CA 1.801 53.846 52.037 0.015 0.000 0.620 458 A CB -0.507 18.551 19.000 0.097 0.000 0.819 458 A HN 0.467 nan 8.150 nan 0.000 0.442 459 E N -0.382 119.642 120.200 -0.293 0.000 2.118 459 E HA -0.121 4.239 4.350 0.017 0.000 0.195 459 E C 1.919 178.297 176.600 -0.369 0.000 0.992 459 E CA 1.125 57.053 56.400 -0.787 0.000 0.804 459 E CB -0.464 28.617 29.700 -1.031 0.000 0.741 459 E HN 0.496 nan 8.360 nan 0.000 0.458 460 G N -0.034 108.642 108.800 -0.206 0.000 2.471 460 G HA2 -0.240 3.731 3.960 0.017 0.000 0.219 460 G HA3 -0.240 3.731 3.960 0.017 0.000 0.219 460 G C 1.272 176.133 174.900 -0.065 0.000 1.125 460 G CA 0.558 45.588 45.100 -0.117 0.000 0.775 460 G HN 0.310 nan 8.290 nan 0.000 0.548 461 Q N -0.814 118.960 119.800 -0.044 0.000 2.282 461 Q HA 0.280 4.630 4.340 0.017 0.000 0.206 461 Q C 1.559 177.577 176.000 0.031 0.000 0.878 461 Q CA 0.226 56.028 55.803 -0.002 0.000 0.944 461 Q CB 0.769 29.514 28.738 0.011 0.000 1.100 461 Q HN 0.417 nan 8.270 nan 0.000 0.509 462 G N 2.556 111.385 108.800 0.049 0.000 2.160 462 G HA2 -0.335 3.635 3.960 0.017 0.000 0.251 462 G HA3 -0.335 3.635 3.960 0.017 0.000 0.251 462 G C 0.023 175.029 174.900 0.177 0.000 1.008 462 G CA 0.371 45.556 45.100 0.143 0.000 0.724 462 G HN 0.293 nan 8.290 nan 0.000 0.514 463 R N 1.135 121.735 120.500 0.168 0.000 2.390 463 R HA 0.434 4.784 4.340 0.017 0.000 0.291 463 R C -1.834 174.580 176.300 0.190 0.000 1.070 463 R CA -1.425 54.757 56.100 0.138 0.000 1.014 463 R CB 0.817 31.174 30.300 0.095 0.000 1.007 463 R HN 0.157 nan 8.270 nan 0.000 0.466 464 P HA -0.013 nan 4.420 nan 0.000 0.271 464 P C 0.165 177.493 177.300 0.047 0.000 1.218 464 P CA 0.098 63.212 63.100 0.024 0.000 0.780 464 P CB 0.849 32.547 31.700 -0.005 0.000 0.901 465 L N 1.177 122.399 121.223 -0.002 0.000 2.202 465 L HA 0.144 4.494 4.340 0.017 0.000 0.205 465 L C 1.083 177.958 176.870 0.007 0.000 1.083 465 L CA 0.810 55.671 54.840 0.035 0.000 0.790 465 L CB -0.222 41.854 42.059 0.029 0.000 0.942 465 L HN 0.312 nan 8.230 nan 0.000 0.452 466 L N -1.071 120.138 121.223 -0.024 0.000 2.301 466 L HA 0.335 4.685 4.340 0.017 0.000 0.264 466 L C -0.559 176.301 176.870 -0.017 0.000 1.016 466 L CA -0.548 54.282 54.840 -0.018 0.000 0.821 466 L CB 1.948 43.990 42.059 -0.028 0.000 1.346 466 L HN -0.017 nan 8.230 nan 0.000 0.429 467 N N -0.344 118.350 118.700 -0.010 0.000 2.479 467 N HA 0.331 5.081 4.740 0.017 0.000 0.285 467 N C -0.762 174.740 175.510 -0.013 0.000 1.075 467 N CA -0.436 52.609 53.050 -0.008 0.000 0.967 467 N CB 1.392 39.878 38.487 -0.002 0.000 1.137 467 N HN 0.521 nan 8.380 nan 0.000 0.472 468 S N 0.000 115.692 115.700 -0.014 0.000 2.498 468 S HA 0.000 4.480 4.470 0.017 0.000 0.327 468 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 468 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 468 S HN 0.000 nan 8.310 nan 0.000 0.517