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 3bm8_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 PVVHVGNWPA 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 0.000 174.504 174.600 -0.160 0.000 1.055 187 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 187 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 188 P HA -0.055 nan 4.420 nan 0.000 0.216 188 P C 0.308 177.184 177.300 -0.708 0.000 1.150 188 P CA 1.349 64.080 63.100 -0.616 0.000 0.837 188 P CB -0.085 31.034 31.700 -0.969 0.000 0.786 189 Y N -0.329 119.973 120.300 0.003 0.000 2.696 189 Y HA 0.480 5.028 4.550 -0.002 0.000 0.260 189 Y C 1.625 177.527 175.900 0.003 0.000 1.165 189 Y CA -0.991 57.111 58.100 0.003 0.000 1.189 189 Y CB -0.355 38.107 38.460 0.003 0.000 1.180 189 Y HN -0.124 nan 8.280 nan 0.000 0.538 190 G N 2.010 110.836 108.800 0.043 0.000 2.527 190 G HA2 0.158 4.117 3.960 -0.002 0.000 0.248 190 G HA3 0.158 4.117 3.960 -0.002 0.000 0.248 190 G C -1.243 173.679 174.900 0.037 0.000 1.231 190 G CA -0.992 44.130 45.100 0.036 0.000 0.838 190 G HN 0.005 nan 8.290 nan 0.000 0.570 191 P HA -0.165 nan 4.420 nan 0.000 0.217 191 P C 0.978 178.289 177.300 0.019 0.000 1.148 191 P CA 1.410 64.526 63.100 0.028 0.000 0.828 191 P CB 0.325 32.038 31.700 0.021 0.000 0.783 192 E N 1.052 121.258 120.200 0.010 0.000 2.051 192 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 192 E C 2.365 178.966 176.600 0.003 0.000 0.991 192 E CA 1.466 57.869 56.400 0.004 0.000 0.799 192 E CB -1.651 28.047 29.700 -0.003 0.000 0.748 192 E HN 0.211 nan 8.360 nan 0.000 0.449 193 A N 1.664 124.483 122.820 -0.002 0.000 1.851 193 A HA -0.252 4.066 4.320 -0.002 0.000 0.216 193 A C 2.206 179.801 177.584 0.017 0.000 1.195 193 A CA 2.113 54.146 52.037 -0.007 0.000 0.622 193 A CB -0.663 18.318 19.000 -0.031 0.000 0.831 193 A HN 0.164 nan 8.150 nan 0.000 0.444 194 R N -0.477 120.045 120.500 0.037 0.000 2.117 194 R HA -0.135 4.204 4.340 -0.002 0.000 0.243 194 R C 2.386 178.704 176.300 0.030 0.000 1.143 194 R CA 1.319 57.447 56.100 0.046 0.000 0.968 194 R CB -0.547 29.785 30.300 0.053 0.000 0.863 194 R HN 0.539 nan 8.270 nan 0.000 0.444 195 A N 0.944 123.777 122.820 0.022 0.000 1.930 195 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 195 A C 2.051 179.643 177.584 0.013 0.000 1.175 195 A CA 1.529 53.576 52.037 0.016 0.000 0.627 195 A CB -0.268 18.739 19.000 0.012 0.000 0.815 195 A HN 0.232 nan 8.150 nan 0.000 0.443 196 E N -0.288 119.919 120.200 0.011 0.000 2.106 196 E HA -0.121 4.227 4.350 -0.002 0.000 0.192 196 E C 1.738 178.346 176.600 0.013 0.000 0.984 196 E CA 0.991 57.396 56.400 0.008 0.000 0.806 196 E CB -0.387 29.315 29.700 0.003 0.000 0.750 196 E HN 0.397 nan 8.360 nan 0.000 0.458 197 L N 0.144 121.378 121.223 0.018 0.000 1.948 197 L HA -0.148 4.191 4.340 -0.002 0.000 0.212 197 L C 2.458 179.341 176.870 0.022 0.000 1.074 197 L CA 2.377 57.231 54.840 0.023 0.000 0.753 197 L CB -1.402 40.677 42.059 0.034 0.000 0.888 197 L HN 0.179 nan 8.230 nan 0.000 0.432 198 S N -1.355 114.359 115.700 0.023 0.000 2.380 198 S HA -0.295 4.174 4.470 -0.002 0.000 0.229 198 S C 2.300 176.910 174.600 0.016 0.000 1.043 198 S CA 1.911 60.123 58.200 0.020 0.000 1.038 198 S CB -0.712 62.500 63.200 0.019 0.000 0.872 198 S HN 0.724 nan 8.310 nan 0.000 0.456 199 S N 1.093 116.802 115.700 0.014 0.000 2.365 199 S HA -0.201 4.268 4.470 -0.002 0.000 0.221 199 S C 1.986 176.593 174.600 0.012 0.000 1.037 199 S CA 1.708 59.915 58.200 0.012 0.000 1.060 199 S CB -0.525 62.681 63.200 0.010 0.000 0.974 199 S HN 0.678 nan 8.310 nan 0.000 0.427 200 R N 0.498 121.006 120.500 0.013 0.000 2.103 200 R HA -0.051 4.287 4.340 -0.002 0.000 0.242 200 R C 2.504 178.814 176.300 0.016 0.000 1.142 200 R CA 1.794 57.902 56.100 0.013 0.000 0.960 200 R CB -0.753 29.555 30.300 0.013 0.000 0.858 200 R HN 0.444 nan 8.270 nan 0.000 0.439 201 L N 0.143 121.377 121.223 0.018 0.000 2.131 201 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 201 L C 2.315 179.196 176.870 0.018 0.000 1.092 201 L CA 1.370 56.222 54.840 0.020 0.000 0.759 201 L CB -0.670 41.402 42.059 0.022 0.000 0.903 201 L HN 0.275 nan 8.230 nan 0.000 0.435 202 T N -1.710 112.853 114.554 0.015 0.000 2.701 202 T HA -0.169 4.179 4.350 -0.002 0.000 0.263 202 T C 1.927 176.635 174.700 0.014 0.000 1.040 202 T CA 1.815 63.923 62.100 0.013 0.000 1.147 202 T CB -0.370 68.505 68.868 0.010 0.000 0.865 202 T HN 0.273 nan 8.240 nan 0.000 0.426 203 T N 2.368 116.930 114.554 0.014 0.000 2.665 203 T HA -0.087 4.262 4.350 -0.002 0.000 0.268 203 T C 1.918 176.629 174.700 0.018 0.000 1.035 203 T CA 1.108 63.217 62.100 0.014 0.000 1.151 203 T CB -0.543 68.332 68.868 0.012 0.000 0.862 203 T HN 0.105 nan 8.240 nan 0.000 0.438 204 L N 1.259 122.494 121.223 0.020 0.000 2.012 204 L HA -0.036 4.303 4.340 -0.002 0.000 0.210 204 L C 2.553 179.442 176.870 0.031 0.000 1.073 204 L CA 1.866 56.721 54.840 0.025 0.000 0.748 204 L CB -0.508 41.566 42.059 0.025 0.000 0.891 204 L HN 0.112 nan 8.230 nan 0.000 0.431 205 R N -0.702 119.814 120.500 0.027 0.000 2.105 205 R HA -0.197 4.142 4.340 -0.002 0.000 0.239 205 R C 1.977 178.295 176.300 0.029 0.000 1.135 205 R CA 1.830 57.947 56.100 0.028 0.000 0.967 205 R CB -0.267 30.042 30.300 0.016 0.000 0.861 205 R HN 0.493 nan 8.270 nan 0.000 0.442 206 N N -0.221 118.493 118.700 0.024 0.000 2.080 206 N HA -0.156 4.583 4.740 -0.002 0.000 0.189 206 N C 1.783 177.313 175.510 0.032 0.000 1.036 206 N CA 1.994 55.057 53.050 0.023 0.000 0.846 206 N CB -0.892 37.604 38.487 0.016 0.000 1.015 206 N HN 0.291 nan 8.380 nan 0.000 0.423 207 T N 0.599 115.173 114.554 0.033 0.000 2.962 207 T HA 0.037 4.386 4.350 -0.002 0.000 0.270 207 T C 1.637 176.370 174.700 0.056 0.000 1.088 207 T CA 0.544 62.666 62.100 0.036 0.000 1.127 207 T CB -0.104 68.780 68.868 0.026 0.000 0.883 207 T HN 0.115 nan 8.240 nan 0.000 0.493 208 L N 0.823 122.091 121.223 0.074 0.000 2.567 208 L HA 0.443 4.782 4.340 -0.002 0.000 0.225 208 L C 1.477 178.459 176.870 0.186 0.000 1.119 208 L CA -0.324 54.595 54.840 0.132 0.000 0.871 208 L CB -0.434 41.705 42.059 0.134 0.000 1.036 208 L HN 0.223 nan 8.230 nan 0.000 0.459 209 A N 2.334 125.216 122.820 0.103 0.000 2.566 209 A HA 0.171 4.490 4.320 -0.002 0.000 0.245 209 A C -1.988 175.662 177.584 0.111 0.000 1.056 209 A CA -0.775 51.301 52.037 0.065 0.000 0.757 209 A CB -0.700 18.319 19.000 0.032 0.000 0.979 209 A HN 0.013 nan 8.150 nan 0.000 0.508 210 P HA 0.321 nan 4.420 nan 0.000 0.271 210 P C -0.354 176.989 177.300 0.072 0.000 1.220 210 P CA 0.256 63.411 63.100 0.092 0.000 0.768 210 P CB 1.036 32.593 31.700 -0.239 0.000 0.848 211 A N 3.259 126.147 122.820 0.113 0.000 2.320 211 A HA 0.488 4.807 4.320 -0.002 0.000 0.334 211 A C 0.241 177.862 177.584 0.062 0.000 1.147 211 A CA -0.544 51.533 52.037 0.067 0.000 0.820 211 A CB 0.135 19.171 19.000 0.061 0.000 1.218 211 A HN 0.471 nan 8.150 nan 0.000 0.482 212 T N 2.357 116.934 114.554 0.038 0.000 2.709 212 T HA 0.003 4.352 4.350 -0.002 0.000 0.269 212 T C 0.890 175.613 174.700 0.038 0.000 1.008 212 T CA 1.943 64.062 62.100 0.032 0.000 1.194 212 T CB -0.921 67.959 68.868 0.021 0.000 0.986 212 T HN 0.942 nan 8.240 nan 0.000 0.508 213 N N 2.059 120.785 118.700 0.043 0.000 2.776 213 N HA -0.214 4.525 4.740 -0.002 0.000 0.249 213 N C -0.545 174.999 175.510 0.056 0.000 1.111 213 N CA 0.103 53.179 53.050 0.044 0.000 0.711 213 N CB -0.468 38.036 38.487 0.028 0.000 1.065 213 N HN 0.686 nan 8.380 nan 0.000 0.556 214 D N 0.301 120.756 120.400 0.092 0.000 2.451 214 D HA 0.017 4.656 4.640 -0.002 0.000 0.254 214 D C -1.255 175.084 176.300 0.065 0.000 1.204 214 D CA -1.275 52.789 54.000 0.107 0.000 0.896 214 D CB 1.023 41.964 40.800 0.236 0.000 1.136 214 D HN 0.274 nan 8.370 nan 0.000 0.499 215 P HA -0.104 nan 4.420 nan 0.000 0.219 215 P C 0.995 178.249 177.300 -0.076 0.000 1.146 215 P CA 1.043 64.131 63.100 -0.020 0.000 0.808 215 P CB 0.222 31.908 31.700 -0.024 0.000 0.779 216 R N -2.643 117.757 120.500 -0.167 0.000 2.235 216 R HA -0.001 4.338 4.340 -0.002 0.000 0.213 216 R C 0.212 176.182 176.300 -0.550 0.000 1.059 216 R CA 0.704 56.572 56.100 -0.387 0.000 0.997 216 R CB -0.260 29.701 30.300 -0.566 0.000 0.884 216 R HN 0.296 nan 8.270 nan 0.000 0.462 217 Y N -0.406 119.896 120.300 0.003 0.000 2.549 217 Y HA 0.281 4.830 4.550 -0.002 0.000 0.339 217 Y C -0.130 175.769 175.900 -0.002 0.000 1.053 217 Y CA -1.883 56.218 58.100 0.001 0.000 1.105 217 Y CB 0.889 39.350 38.460 0.001 0.000 1.258 217 Y HN -0.199 nan 8.280 nan 0.000 0.478 218 L N 3.138 124.472 121.223 0.186 0.000 2.367 218 L HA 0.255 4.594 4.340 -0.002 0.000 0.275 218 L C -0.454 176.460 176.870 0.073 0.000 1.129 218 L CA -0.188 54.706 54.840 0.090 0.000 0.839 218 L CB 0.194 42.289 42.059 0.060 0.000 1.133 218 L HN 0.513 nan 8.230 nan 0.000 0.453 219 Q N 3.675 123.504 119.800 0.047 0.000 2.205 219 Q HA 0.557 4.896 4.340 -0.002 0.000 0.249 219 Q C -0.471 175.536 176.000 0.012 0.000 0.948 219 Q CA -0.573 55.249 55.803 0.031 0.000 0.895 219 Q CB 1.419 30.175 28.738 0.029 0.000 1.249 219 Q HN 0.810 nan 8.270 nan 0.000 0.458 220 A N 0.822 123.644 122.820 0.004 0.000 2.409 220 A HA 0.151 4.470 4.320 -0.002 0.000 0.267 220 A C 0.102 177.685 177.584 -0.003 0.000 1.127 220 A CA -0.429 51.604 52.037 -0.006 0.000 0.795 220 A CB 0.044 19.036 19.000 -0.012 0.000 1.061 220 A HN 0.772 nan 8.150 nan 0.000 0.502 221 C N 3.805 123.102 119.300 -0.005 0.000 2.619 221 C HA 0.465 4.924 4.460 -0.002 0.000 0.389 221 C C 1.557 176.545 174.990 -0.004 0.000 1.314 221 C CA 0.442 59.458 59.018 -0.003 0.000 1.678 221 C CB -1.921 25.817 27.740 -0.003 0.000 2.398 221 C HN 1.809 nan 8.230 nan 0.000 0.582 222 G N 5.429 114.228 108.800 -0.001 0.000 2.242 222 G HA2 0.257 4.216 3.960 -0.002 0.000 0.265 222 G HA3 0.257 4.216 3.960 -0.002 0.000 0.265 222 G C 0.981 175.879 174.900 -0.004 0.000 0.832 222 G CA 1.027 46.126 45.100 -0.002 0.000 1.181 222 G HN 2.278 nan 8.290 nan 0.000 0.428 223 G N 0.342 109.138 108.800 -0.006 0.000 1.674 223 G HA2 0.025 3.984 3.960 -0.002 0.000 0.192 223 G HA3 0.025 3.984 3.960 -0.002 0.000 0.192 223 G C 0.286 175.179 174.900 -0.012 0.000 1.551 223 G CA 0.432 45.528 45.100 -0.007 0.000 1.320 223 G HN 1.692 nan 8.290 nan 0.000 0.432 224 E N 2.302 122.494 120.200 -0.013 0.000 2.820 224 E HA 0.106 4.455 4.350 -0.002 0.000 0.251 224 E C 0.348 176.932 176.600 -0.027 0.000 0.944 224 E CA 0.528 56.917 56.400 -0.020 0.000 0.955 224 E CB 0.486 30.175 29.700 -0.019 0.000 0.904 224 E HN 0.607 nan 8.360 nan 0.000 0.513 225 K N 3.407 123.787 120.400 -0.034 0.000 2.472 225 K HA -0.085 4.234 4.320 -0.002 0.000 0.280 225 K C 0.189 176.756 176.600 -0.056 0.000 1.028 225 K CA -0.149 56.111 56.287 -0.045 0.000 1.045 225 K CB 0.488 32.955 32.500 -0.055 0.000 0.902 225 K HN 0.679 nan 8.250 nan 0.000 0.478 226 L N 4.396 125.586 121.223 -0.055 0.000 2.362 226 L HA 0.177 4.516 4.340 -0.002 0.000 0.204 226 L C -0.164 176.656 176.870 -0.084 0.000 1.060 226 L CA 0.708 55.511 54.840 -0.062 0.000 0.827 226 L CB 0.116 42.149 42.059 -0.042 0.000 1.027 226 L HN 0.587 nan 8.230 nan 0.000 0.474 227 N N 0.512 119.163 118.700 -0.082 0.000 2.438 227 N HA 0.141 4.880 4.740 -0.002 0.000 0.282 227 N C 0.458 175.874 175.510 -0.157 0.000 1.037 227 N CA -0.154 52.837 53.050 -0.098 0.000 0.942 227 N CB 1.602 40.050 38.487 -0.064 0.000 1.136 227 N HN 0.144 nan 8.380 nan 0.000 0.481 228 R N 1.499 121.849 120.500 -0.250 0.000 2.096 228 R HA -0.014 4.325 4.340 -0.002 0.000 0.235 228 R C -0.371 175.550 176.300 -0.631 0.000 1.127 228 R CA 1.371 57.179 56.100 -0.486 0.000 0.968 228 R CB 0.134 30.041 30.300 -0.656 0.000 0.861 228 R HN 0.385 nan 8.270 nan 0.000 0.440 229 F N 0.807 120.715 119.950 -0.069 0.000 2.477 229 F HA 0.342 4.867 4.527 -0.002 0.000 0.335 229 F C 0.333 176.090 175.800 -0.073 0.000 1.130 229 F CA -1.218 56.741 58.000 -0.068 0.000 0.948 229 F CB 1.727 40.682 39.000 -0.075 0.000 1.154 229 F HN -0.057 nan 8.300 nan 0.000 0.439 230 R N 0.990 121.546 120.500 0.095 0.000 3.385 230 R HA 0.125 4.464 4.340 -0.002 0.000 0.236 230 R C -0.605 175.699 176.300 0.006 0.000 1.663 230 R CA 0.433 56.547 56.100 0.024 0.000 1.444 230 R CB -0.660 29.645 30.300 0.009 0.000 1.218 230 R HN 0.704 nan 8.270 nan 0.000 0.575 231 D N -0.109 120.297 120.400 0.010 0.000 2.430 231 D HA 0.038 4.677 4.640 -0.002 0.000 0.289 231 D C 0.262 176.517 176.300 -0.076 0.000 1.215 231 D CA -0.286 53.690 54.000 -0.039 0.000 0.838 231 D CB 0.149 40.932 40.800 -0.028 0.000 1.290 231 D HN 0.260 nan 8.370 nan 0.000 0.521 232 I N 2.108 122.655 120.570 -0.038 0.000 2.621 232 I HA 0.214 4.383 4.170 -0.002 0.000 0.276 232 I C -0.044 176.015 176.117 -0.097 0.000 1.118 232 I CA -0.336 60.932 61.300 -0.054 0.000 1.159 232 I CB 1.004 39.036 38.000 0.053 0.000 1.357 232 I HN -0.245 nan 8.210 nan 0.000 0.513 233 Q N 2.483 122.129 119.800 -0.257 0.000 2.162 233 Q HA 0.480 4.819 4.340 -0.002 0.000 0.197 233 Q C -0.475 175.401 176.000 -0.206 0.000 1.013 233 Q CA -0.603 55.025 55.803 -0.292 0.000 1.040 233 Q CB 2.333 30.781 28.738 -0.483 0.000 1.114 233 Q HN 0.621 nan 8.270 nan 0.000 0.547 234 C N 0.676 119.955 119.300 -0.035 0.000 2.351 234 C HA 0.538 4.997 4.460 -0.002 0.000 0.326 234 C C -0.333 174.897 174.990 0.400 0.000 1.272 234 C CA -0.597 58.499 59.018 0.130 0.000 1.650 234 C CB 0.747 28.515 27.740 0.047 0.000 2.257 234 C HN 0.739 nan 8.230 nan 0.000 0.505 235 R N 3.658 124.363 120.500 0.341 0.000 2.458 235 R HA 0.124 4.463 4.340 -0.002 0.000 0.303 235 R C 1.560 177.909 176.300 0.082 0.000 1.013 235 R CA 0.574 56.781 56.100 0.178 0.000 1.026 235 R CB -0.020 30.334 30.300 0.089 0.000 0.948 235 R HN 0.894 nan 8.270 nan 0.000 0.417 236 R N 2.888 123.401 120.500 0.021 0.000 2.092 236 R HA -0.156 4.183 4.340 -0.002 0.000 0.231 236 R C 1.226 177.536 176.300 0.017 0.000 1.119 236 R CA 1.750 57.863 56.100 0.022 0.000 0.970 236 R CB 0.124 30.425 30.300 0.002 0.000 0.864 236 R HN 0.766 nan 8.270 nan 0.000 0.440 237 Q N -0.678 119.118 119.800 -0.007 0.000 2.077 237 Q HA -0.172 4.167 4.340 -0.002 0.000 0.206 237 Q C 1.754 177.789 176.000 0.059 0.000 0.989 237 Q CA 2.367 58.176 55.803 0.009 0.000 0.853 237 Q CB -0.073 28.657 28.738 -0.014 0.000 0.907 237 Q HN 0.491 nan 8.270 nan 0.000 0.418 238 T N -2.625 111.978 114.554 0.082 0.000 3.086 238 T HA 0.451 4.800 4.350 -0.002 0.000 0.250 238 T C 0.643 175.443 174.700 0.167 0.000 1.074 238 T CA 0.070 62.273 62.100 0.171 0.000 0.988 238 T CB 0.183 69.138 68.868 0.145 0.000 0.988 238 T HN 0.254 nan 8.240 nan 0.000 0.530 239 A N 1.380 124.242 122.820 0.069 0.000 2.598 239 A HA 0.331 4.650 4.320 -0.002 0.000 0.239 239 A C 1.531 179.069 177.584 -0.076 0.000 1.032 239 A CA -0.068 51.960 52.037 -0.016 0.000 0.760 239 A CB -0.028 18.977 19.000 0.009 0.000 0.946 239 A HN 0.296 nan 8.150 nan 0.000 0.512 240 V N 3.626 123.355 119.914 -0.308 0.000 2.446 240 V HA 0.004 4.123 4.120 -0.002 0.000 0.244 240 V C 1.185 177.200 176.094 -0.132 0.000 1.039 240 V CA 1.638 63.672 62.300 -0.444 0.000 1.045 240 V CB -0.673 30.759 31.823 -0.652 0.000 0.681 240 V HN 0.821 nan 8.190 nan 0.000 0.459 241 R N -1.245 119.190 120.500 -0.108 0.000 2.574 241 R HA 0.584 4.923 4.340 -0.002 0.000 0.288 241 R C 0.695 176.972 176.300 -0.039 0.000 1.004 241 R CA 0.118 56.185 56.100 -0.055 0.000 0.895 241 R CB 1.647 31.909 30.300 -0.065 0.000 1.191 241 R HN 0.117 nan 8.270 nan 0.000 0.444 242 A N 1.888 124.698 122.820 -0.017 0.000 2.148 242 A HA -0.186 4.133 4.320 -0.002 0.000 0.222 242 A C 0.726 178.299 177.584 -0.018 0.000 1.161 242 A CA 1.892 53.923 52.037 -0.010 0.000 0.662 242 A CB -0.344 18.655 19.000 -0.002 0.000 0.799 242 A HN 0.808 nan 8.150 nan 0.000 0.466 243 D N -1.304 119.079 120.400 -0.029 0.000 2.891 243 D HA 0.406 5.045 4.640 -0.002 0.000 0.332 243 D C -0.500 175.768 176.300 -0.054 0.000 1.369 243 D CA -0.114 53.864 54.000 -0.035 0.000 0.827 243 D CB -0.435 40.348 40.800 -0.028 0.000 1.141 243 D HN 0.321 nan 8.370 nan 0.000 0.464 244 L N 0.019 121.204 121.223 -0.063 0.000 2.472 244 L HA 0.326 4.665 4.340 -0.002 0.000 0.260 244 L C -0.323 176.496 176.870 -0.084 0.000 0.963 244 L CA -0.880 53.909 54.840 -0.085 0.000 0.829 244 L CB 2.549 44.553 42.059 -0.092 0.000 1.348 244 L HN -0.059 nan 8.230 nan 0.000 0.408 245 N N 2.628 121.269 118.700 -0.098 0.000 2.555 245 N HA 0.531 5.270 4.740 -0.002 0.000 0.244 245 N C -1.193 174.262 175.510 -0.092 0.000 1.114 245 N CA 0.161 53.162 53.050 -0.082 0.000 0.963 245 N CB 0.833 39.267 38.487 -0.089 0.000 1.276 245 N HN 0.745 nan 8.380 nan 0.000 0.510 246 A N 3.089 125.855 122.820 -0.090 0.000 2.555 246 A HA 0.536 4.855 4.320 -0.002 0.000 0.297 246 A C -1.356 176.139 177.584 -0.147 0.000 1.060 246 A CA -0.876 51.092 52.037 -0.115 0.000 0.710 246 A CB 1.001 19.915 19.000 -0.143 0.000 1.282 246 A HN 0.624 nan 8.150 nan 0.000 0.399 247 N N -0.312 118.308 118.700 -0.134 0.000 2.321 247 N HA 0.645 5.383 4.740 -0.002 0.000 0.290 247 N C -1.678 173.745 175.510 -0.145 0.000 1.212 247 N CA -0.442 52.527 53.050 -0.135 0.000 0.767 247 N CB 0.894 39.376 38.487 -0.008 0.000 1.494 247 N HN 0.542 nan 8.380 nan 0.000 0.479 248 Y N 0.767 121.070 120.300 0.005 0.000 2.383 248 Y HA 0.438 4.988 4.550 -0.001 0.000 0.344 248 Y C -0.298 175.605 175.900 0.006 0.000 0.986 248 Y CA -0.340 57.761 58.100 0.001 0.000 1.175 248 Y CB 0.164 38.622 38.460 -0.005 0.000 1.152 248 Y HN 0.292 nan 8.280 nan 0.000 0.511 249 I N 2.805 123.464 120.570 0.148 0.000 2.562 249 I HA 0.377 4.546 4.170 -0.002 0.000 0.301 249 I C -0.490 175.674 176.117 0.079 0.000 1.003 249 I CA -0.907 60.449 61.300 0.093 0.000 1.127 249 I CB 1.990 40.028 38.000 0.063 0.000 1.304 249 I HN 0.491 nan 8.210 nan 0.000 0.446 250 Q N 4.466 124.301 119.800 0.057 0.000 2.444 250 Q HA 0.521 4.860 4.340 -0.002 0.000 0.251 250 Q C -2.001 174.018 176.000 0.033 0.000 0.939 250 Q CA -0.402 55.425 55.803 0.041 0.000 0.740 250 Q CB 1.688 30.443 28.738 0.028 0.000 1.308 250 Q HN 0.518 nan 8.270 nan 0.000 0.461 251 V N 4.644 124.578 119.914 0.032 0.000 2.304 251 V HA 0.585 4.704 4.120 -0.002 0.000 0.269 251 V C 1.073 177.182 176.094 0.025 0.000 1.036 251 V CA 0.663 62.981 62.300 0.029 0.000 0.840 251 V CB 0.016 31.858 31.823 0.032 0.000 1.036 251 V HN 1.062 nan 8.190 nan 0.000 0.466 252 G N 5.376 114.189 108.800 0.021 0.000 2.609 252 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.288 252 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.288 252 G C 0.714 175.623 174.900 0.014 0.000 1.211 252 G CA 0.591 45.701 45.100 0.017 0.000 0.963 252 G HN 0.552 nan 8.290 nan 0.000 0.541 253 N N 1.071 119.780 118.700 0.015 0.000 2.220 253 N HA 0.141 4.880 4.740 -0.002 0.000 0.195 253 N C 0.185 175.704 175.510 0.015 0.000 1.123 253 N CA 0.809 53.866 53.050 0.012 0.000 0.874 253 N CB 0.673 39.166 38.487 0.011 0.000 0.995 253 N HN 0.488 nan 8.380 nan 0.000 0.498 254 T N 2.238 116.804 114.554 0.020 0.000 2.749 254 T HA 0.326 4.675 4.350 -0.002 0.000 0.295 254 T C 0.306 175.024 174.700 0.029 0.000 0.936 254 T CA -0.119 61.995 62.100 0.024 0.000 1.060 254 T CB 0.860 69.744 68.868 0.027 0.000 0.904 254 T HN 0.006 nan 8.240 nan 0.000 0.500 255 R N 2.268 122.787 120.500 0.031 0.000 2.494 255 R HA 0.685 5.023 4.340 -0.002 0.000 0.305 255 R C 0.386 176.718 176.300 0.054 0.000 0.959 255 R CA -0.774 55.351 56.100 0.043 0.000 0.864 255 R CB 1.749 32.068 30.300 0.032 0.000 1.159 255 R HN 0.806 nan 8.270 nan 0.000 0.446 256 T N -1.173 113.422 114.554 0.068 0.000 2.572 256 T HA 0.627 4.976 4.350 -0.002 0.000 0.274 256 T C -0.537 174.209 174.700 0.076 0.000 0.949 256 T CA -0.717 61.421 62.100 0.063 0.000 1.126 256 T CB 0.981 69.874 68.868 0.043 0.000 1.478 256 T HN 0.356 nan 8.240 nan 0.000 0.492 257 I N 0.715 121.307 120.570 0.038 0.000 2.586 257 I HA 0.610 4.779 4.170 -0.002 0.000 0.288 257 I C -0.855 175.259 176.117 -0.005 0.000 1.147 257 I CA -1.100 60.198 61.300 -0.004 0.000 1.047 257 I CB 1.919 39.891 38.000 -0.047 0.000 1.244 257 I HN 1.038 nan 8.210 nan 0.000 0.429 258 A N 5.717 128.531 122.820 -0.010 0.000 2.330 258 A HA 0.905 5.224 4.320 -0.002 0.000 0.327 258 A C -0.562 177.015 177.584 -0.011 0.000 1.155 258 A CA -0.431 51.611 52.037 0.008 0.000 0.803 258 A CB 1.246 20.255 19.000 0.015 0.000 1.208 258 A HN 0.916 nan 8.150 nan 0.000 0.477 259 C N 1.021 120.328 119.300 0.012 0.000 3.318 259 C HA 0.814 5.273 4.460 -0.002 0.000 0.322 259 C C -0.389 174.562 174.990 -0.065 0.000 1.398 259 C CA -0.821 58.170 59.018 -0.046 0.000 1.339 259 C CB 0.843 28.533 27.740 -0.082 0.000 1.668 259 C HN 1.147 nan 8.230 nan 0.000 0.462 260 Q N 0.411 120.128 119.800 -0.139 0.000 2.272 260 Q HA 0.433 4.772 4.340 -0.002 0.000 0.192 260 Q C -1.115 174.647 176.000 -0.397 0.000 1.059 260 Q CA -0.368 55.350 55.803 -0.141 0.000 1.084 260 Q CB 0.450 29.119 28.738 -0.115 0.000 1.139 260 Q HN 0.766 nan 8.270 nan 0.000 0.593 261 Y N 2.413 122.471 120.300 -0.403 0.000 2.393 261 Y HA 0.223 4.773 4.550 -0.001 0.000 0.338 261 Y C -2.142 173.462 175.900 -0.493 0.000 1.029 261 Y CA -2.496 55.287 58.100 -0.528 0.000 1.239 261 Y CB 0.700 39.065 38.460 -0.158 0.000 1.170 261 Y HN 0.495 nan 8.280 nan 0.000 0.515 262 P HA -0.094 nan 4.420 nan 0.000 0.263 262 P C -0.565 176.611 177.300 -0.206 0.000 1.175 262 P CA 0.650 63.410 63.100 -0.566 0.000 0.761 262 P CB 0.897 31.866 31.700 -1.220 0.000 0.794 263 L N 1.943 123.052 121.223 -0.189 0.000 2.456 263 L HA 0.163 4.502 4.340 -0.002 0.000 0.257 263 L C 2.431 179.251 176.870 -0.083 0.000 1.162 263 L CA -0.535 54.239 54.840 -0.110 0.000 0.808 263 L CB -0.142 41.849 42.059 -0.113 0.000 1.136 263 L HN 0.318 nan 8.230 nan 0.000 0.466 264 Q N 1.037 120.819 119.800 -0.030 0.000 2.082 264 Q HA -0.267 4.072 4.340 -0.002 0.000 0.211 264 Q C 2.147 178.154 176.000 0.013 0.000 1.002 264 Q CA 2.792 58.605 55.803 0.017 0.000 0.868 264 Q CB -0.208 28.546 28.738 0.025 0.000 0.931 264 Q HN 0.846 nan 8.270 nan 0.000 0.414 265 S N -0.449 115.243 115.700 -0.012 0.000 2.356 265 S HA -0.225 4.244 4.470 -0.002 0.000 0.223 265 S C 1.794 176.376 174.600 -0.029 0.000 1.032 265 S CA 1.273 59.468 58.200 -0.008 0.000 1.005 265 S CB -0.602 62.586 63.200 -0.020 0.000 0.867 265 S HN 0.536 nan 8.310 nan 0.000 0.449 266 Q N 1.381 121.132 119.800 -0.081 0.000 2.226 266 Q HA -0.003 4.336 4.340 -0.002 0.000 0.204 266 Q C 2.268 178.182 176.000 -0.145 0.000 0.975 266 Q CA 1.023 56.755 55.803 -0.118 0.000 0.866 266 Q CB -0.808 27.822 28.738 -0.180 0.000 0.915 266 Q HN 0.547 nan 8.270 nan 0.000 0.440 267 L N 1.049 122.166 121.223 -0.178 0.000 2.040 267 L HA -0.333 4.006 4.340 -0.002 0.000 0.228 267 L C 2.583 179.411 176.870 -0.070 0.000 1.092 267 L CA 2.165 56.850 54.840 -0.259 0.000 0.805 267 L CB -0.639 41.380 42.059 -0.068 0.000 0.905 267 L HN 0.299 nan 8.230 nan 0.000 0.443 268 E N -0.635 119.638 120.200 0.122 0.000 2.038 268 E HA -0.272 4.077 4.350 -0.002 0.000 0.195 268 E C 2.321 178.988 176.600 0.112 0.000 1.000 268 E CA 1.671 58.192 56.400 0.202 0.000 0.803 268 E CB -0.104 29.689 29.700 0.154 0.000 0.750 268 E HN 0.319 nan 8.360 nan 0.000 0.448 269 S N -1.075 114.644 115.700 0.032 0.000 2.423 269 S HA -0.202 4.267 4.470 -0.002 0.000 0.231 269 S C 1.778 176.348 174.600 -0.049 0.000 1.014 269 S CA 1.399 59.596 58.200 -0.005 0.000 0.965 269 S CB -0.342 62.845 63.200 -0.023 0.000 0.785 269 S HN 0.430 nan 8.310 nan 0.000 0.495 270 H N 0.206 119.138 119.070 -0.230 0.000 2.276 270 H HA 0.012 4.567 4.556 -0.001 0.000 0.301 270 H C 1.591 176.734 175.328 -0.308 0.000 1.073 270 H CA 2.269 58.087 56.048 -0.384 0.000 1.311 270 H CB -0.653 28.688 29.762 -0.703 0.000 1.379 270 H HN 0.432 nan 8.280 nan 0.000 0.494 271 F N 0.553 120.383 119.950 -0.201 0.000 2.126 271 F HA -0.139 4.386 4.527 -0.002 0.000 0.299 271 F C 2.754 178.469 175.800 -0.141 0.000 1.096 271 F CA 1.505 59.394 58.000 -0.185 0.000 1.255 271 F CB -0.618 38.316 39.000 -0.111 0.000 0.997 271 F HN 0.142 nan 8.300 nan 0.000 0.479 272 R N 0.797 121.348 120.500 0.084 0.000 2.083 272 R HA -0.213 4.126 4.340 -0.002 0.000 0.237 272 R C 2.188 178.473 176.300 -0.025 0.000 1.137 272 R CA 1.939 58.059 56.100 0.033 0.000 0.951 272 R CB -1.021 29.293 30.300 0.024 0.000 0.851 272 R HN 0.409 nan 8.270 nan 0.000 0.434 273 M N -0.164 119.381 119.600 -0.091 0.000 2.126 273 M HA -0.185 4.294 4.480 -0.002 0.000 0.259 273 M C 1.961 178.190 176.300 -0.118 0.000 1.073 273 M CA 2.018 57.246 55.300 -0.119 0.000 1.103 273 M CB -0.379 32.109 32.600 -0.188 0.000 1.284 273 M HN 0.271 nan 8.290 nan 0.000 0.420 274 L N 0.491 121.595 121.223 -0.199 0.000 2.103 274 L HA -0.281 4.058 4.340 -0.002 0.000 0.215 274 L C 2.734 179.586 176.870 -0.030 0.000 1.080 274 L CA 1.540 56.300 54.840 -0.132 0.000 0.764 274 L CB -1.205 40.757 42.059 -0.162 0.000 0.890 274 L HN 0.544 nan 8.230 nan 0.000 0.435 275 A N -0.074 122.744 122.820 -0.003 0.000 1.832 275 A HA -0.198 4.121 4.320 -0.002 0.000 0.214 275 A C 2.145 179.728 177.584 -0.001 0.000 1.200 275 A CA 1.534 53.587 52.037 0.028 0.000 0.610 275 A CB -0.561 18.465 19.000 0.042 0.000 0.842 275 A HN 0.425 nan 8.150 nan 0.000 0.444 276 E N -0.400 119.793 120.200 -0.012 0.000 2.097 276 E HA -0.271 4.078 4.350 -0.002 0.000 0.196 276 E C 1.800 178.376 176.600 -0.041 0.000 1.000 276 E CA 1.466 57.852 56.400 -0.022 0.000 0.804 276 E CB -0.351 29.343 29.700 -0.011 0.000 0.740 276 E HN 0.675 nan 8.360 nan 0.000 0.454 277 N N 0.680 119.360 118.700 -0.033 0.000 2.585 277 N HA -0.170 4.569 4.740 -0.002 0.000 0.188 277 N C -0.088 175.375 175.510 -0.078 0.000 1.102 277 N CA 0.445 53.476 53.050 -0.031 0.000 0.920 277 N CB 0.075 38.553 38.487 -0.016 0.000 0.963 277 N HN -0.094 nan 8.380 nan 0.000 0.447 278 R N -0.799 119.644 120.500 -0.096 0.000 3.641 278 R HA -0.138 4.201 4.340 -0.002 0.000 0.286 278 R C -0.899 175.382 176.300 -0.031 0.000 1.153 278 R CA 0.904 56.890 56.100 -0.191 0.000 0.775 278 R CB -3.222 26.742 30.300 -0.560 0.000 1.215 278 R HN 0.203 nan 8.270 nan 0.000 0.474 279 T N 1.560 116.130 114.554 0.027 0.000 2.525 279 T HA -0.075 4.273 4.350 -0.002 0.000 0.239 279 T C -0.712 174.063 174.700 0.125 0.000 1.047 279 T CA 0.077 62.210 62.100 0.055 0.000 1.215 279 T CB 0.567 69.455 68.868 0.034 0.000 1.025 279 T HN 0.243 nan 8.240 nan 0.000 0.487 280 P HA 0.117 nan 4.420 nan 0.000 0.220 280 P C 0.412 177.765 177.300 0.087 0.000 1.152 280 P CA 0.675 63.856 63.100 0.135 0.000 0.812 280 P CB 0.521 32.285 31.700 0.107 0.000 0.792 281 V N -0.488 119.461 119.914 0.059 0.000 3.098 281 V HA 0.473 4.592 4.120 -0.002 0.000 0.294 281 V C -2.155 173.945 176.094 0.010 0.000 1.351 281 V CA -1.037 61.285 62.300 0.036 0.000 0.999 281 V CB 2.333 34.175 31.823 0.031 0.000 1.104 281 V HN -0.132 nan 8.190 nan 0.000 0.438 282 L N 6.100 127.313 121.223 -0.016 0.000 2.345 282 L HA 0.937 5.276 4.340 -0.002 0.000 0.274 282 L C 0.065 176.855 176.870 -0.134 0.000 0.999 282 L CA 0.012 54.811 54.840 -0.068 0.000 0.849 282 L CB 1.114 43.129 42.059 -0.073 0.000 1.220 282 L HN 0.959 nan 8.230 nan 0.000 0.422 283 A N 5.267 128.008 122.820 -0.131 0.000 2.269 283 A HA 0.676 4.995 4.320 -0.002 0.000 0.302 283 A C -0.775 176.622 177.584 -0.312 0.000 1.266 283 A CA -0.421 51.527 52.037 -0.148 0.000 0.894 283 A CB 0.466 19.425 19.000 -0.067 0.000 1.147 283 A HN 0.505 nan 8.150 nan 0.000 0.537 284 V N 5.091 124.785 119.914 -0.367 0.000 2.326 284 V HA 0.196 4.315 4.120 -0.002 0.000 0.281 284 V C 0.569 176.580 176.094 -0.138 0.000 1.015 284 V CA -0.077 61.901 62.300 -0.536 0.000 0.823 284 V CB 0.949 32.235 31.823 -0.895 0.000 1.009 284 V HN 0.878 nan 8.190 nan 0.000 0.436 285 L N 3.207 124.316 121.223 -0.191 0.000 2.607 285 L HA 0.452 4.790 4.340 -0.002 0.000 0.228 285 L C 1.322 178.130 176.870 -0.103 0.000 1.123 285 L CA 0.088 54.831 54.840 -0.162 0.000 0.890 285 L CB 0.063 41.811 42.059 -0.518 0.000 1.103 285 L HN 0.675 nan 8.230 nan 0.000 0.468 286 A N 0.732 123.586 122.820 0.057 0.000 2.371 286 A HA 0.427 4.746 4.320 -0.002 0.000 0.257 286 A C 0.701 178.458 177.584 0.289 0.000 1.089 286 A CA -0.208 51.917 52.037 0.148 0.000 0.794 286 A CB 0.365 19.536 19.000 0.285 0.000 1.029 286 A HN 0.326 nan 8.150 nan 0.000 0.488 287 S N 1.575 117.402 115.700 0.212 0.000 2.601 287 S HA 0.239 4.708 4.470 -0.002 0.000 0.271 287 S C 0.917 175.681 174.600 0.273 0.000 1.305 287 S CA 0.039 58.386 58.200 0.245 0.000 1.022 287 S CB 1.207 64.512 63.200 0.176 0.000 0.940 287 S HN 0.648 nan 8.310 nan 0.000 0.525 288 S N 2.104 117.969 115.700 0.276 0.000 2.469 288 S HA -0.075 4.394 4.470 -0.002 0.000 0.238 288 S C 1.907 176.600 174.600 0.155 0.000 0.998 288 S CA 1.141 59.483 58.200 0.237 0.000 0.957 288 S CB -0.474 62.852 63.200 0.211 0.000 0.764 288 S HN 0.743 nan 8.310 nan 0.000 0.514 289 S N 1.621 117.414 115.700 0.154 0.000 2.357 289 S HA -0.047 4.422 4.470 -0.002 0.000 0.221 289 S C 1.833 176.546 174.600 0.188 0.000 1.031 289 S CA 0.719 59.002 58.200 0.138 0.000 0.982 289 S CB -0.205 63.078 63.200 0.139 0.000 0.853 289 S HN 0.565 nan 8.310 nan 0.000 0.458 290 E N 0.816 121.162 120.200 0.243 0.000 2.110 290 E HA -0.102 4.247 4.350 -0.002 0.000 0.193 290 E C 1.894 178.666 176.600 0.288 0.000 0.988 290 E CA 1.009 57.628 56.400 0.365 0.000 0.804 290 E CB -0.260 29.521 29.700 0.134 0.000 0.745 290 E HN 0.481 nan 8.360 nan 0.000 0.458 291 I N 0.943 121.591 120.570 0.129 0.000 2.193 291 I HA -0.206 3.963 4.170 -0.002 0.000 0.240 291 I C 2.542 178.673 176.117 0.023 0.000 1.084 291 I CA 0.850 62.165 61.300 0.025 0.000 1.365 291 I CB -0.320 37.700 38.000 0.032 0.000 1.064 291 I HN 0.052 nan 8.210 nan 0.000 0.410 292 A N 0.193 123.035 122.820 0.036 0.000 2.024 292 A HA -0.182 4.137 4.320 -0.002 0.000 0.220 292 A C 1.381 178.940 177.584 -0.041 0.000 1.164 292 A CA 1.140 53.177 52.037 0.001 0.000 0.643 292 A CB -0.760 18.248 19.000 0.013 0.000 0.806 292 A HN 0.416 nan 8.150 nan 0.000 0.451 293 N N 1.116 119.780 118.700 -0.060 0.000 2.434 293 N HA 0.007 4.746 4.740 -0.002 0.000 0.273 293 N C 0.682 176.065 175.510 -0.212 0.000 1.210 293 N CA -0.014 52.885 53.050 -0.253 0.000 0.992 293 N CB 0.401 38.511 38.487 -0.628 0.000 1.355 293 N HN 0.390 nan 8.380 nan 0.000 0.495 294 Q N 2.094 121.805 119.800 -0.149 0.000 2.197 294 Q HA -0.181 4.158 4.340 -0.002 0.000 0.207 294 Q C 1.397 177.337 176.000 -0.101 0.000 0.984 294 Q CA 1.242 56.989 55.803 -0.093 0.000 0.869 294 Q CB 0.113 28.808 28.738 -0.073 0.000 0.906 294 Q HN 0.553 nan 8.270 nan 0.000 0.426 295 R N -0.208 120.173 120.500 -0.198 0.000 2.117 295 R HA -0.133 4.206 4.340 -0.002 0.000 0.243 295 R C 2.016 178.318 176.300 0.004 0.000 1.143 295 R CA 0.969 56.975 56.100 -0.158 0.000 0.968 295 R CB -0.618 29.503 30.300 -0.300 0.000 0.863 295 R HN 0.270 nan 8.270 nan 0.000 0.444 296 F N 0.461 120.379 119.950 -0.053 0.000 2.699 296 F HA 0.139 4.665 4.527 -0.002 0.000 0.298 296 F C 1.596 177.314 175.800 -0.137 0.000 1.154 296 F CA 0.418 58.370 58.000 -0.080 0.000 1.457 296 F CB -1.023 37.927 39.000 -0.083 0.000 1.106 296 F HN 0.257 nan 8.300 nan 0.000 0.585 297 G N 1.217 110.046 108.800 0.048 0.000 2.356 297 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.296 297 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.296 297 G C 0.151 174.991 174.900 -0.101 0.000 1.022 297 G CA 0.176 45.258 45.100 -0.030 0.000 0.961 297 G HN 0.334 nan 8.290 nan 0.000 0.510 298 M N 1.646 121.146 119.600 -0.167 0.000 2.065 298 M HA 0.278 4.757 4.480 -0.002 0.000 0.332 298 M C -2.067 174.146 176.300 -0.146 0.000 0.988 298 M CA -1.819 53.199 55.300 -0.469 0.000 0.944 298 M CB 1.963 33.993 32.600 -0.950 0.000 1.357 298 M HN 0.018 nan 8.290 nan 0.000 0.388 299 P HA -0.053 nan 4.420 nan 0.000 0.268 299 P C -0.463 177.016 177.300 0.298 0.000 1.204 299 P CA 0.094 63.322 63.100 0.213 0.000 0.768 299 P CB 0.749 32.598 31.700 0.247 0.000 0.842 300 D N 2.640 123.111 120.400 0.118 0.000 2.941 300 D HA -0.089 4.550 4.640 -0.002 0.000 0.236 300 D C 1.281 177.543 176.300 -0.063 0.000 1.147 300 D CA -0.278 53.672 54.000 -0.082 0.000 0.975 300 D CB -0.926 39.795 40.800 -0.132 0.000 1.162 300 D HN 0.357 nan 8.370 nan 0.000 0.444 301 Y N 0.097 120.426 120.300 0.048 0.000 2.384 301 Y HA -0.175 4.374 4.550 -0.002 0.000 0.289 301 Y C 1.138 177.129 175.900 0.152 0.000 1.152 301 Y CA 1.075 59.235 58.100 0.100 0.000 1.258 301 Y CB -0.866 37.551 38.460 -0.071 0.000 0.979 301 Y HN 0.136 nan 8.280 nan 0.000 0.549 302 F N -1.485 118.119 119.950 -0.577 0.000 2.724 302 F HA 0.490 5.016 4.527 -0.002 0.000 0.306 302 F C 1.789 177.321 175.800 -0.447 0.000 1.100 302 F CA -0.645 57.050 58.000 -0.507 0.000 1.255 302 F CB -0.316 38.178 39.000 -0.843 0.000 1.072 302 F HN -0.246 nan 8.300 nan 0.000 0.589 303 R N 0.934 120.815 120.500 -1.031 0.000 2.189 303 R HA 0.138 4.477 4.340 -0.002 0.000 0.203 303 R C 0.408 176.557 176.300 -0.252 0.000 1.012 303 R CA 0.680 56.306 56.100 -0.790 0.000 1.015 303 R CB 0.068 29.890 30.300 -0.798 0.000 0.938 303 R HN 0.538 nan 8.270 nan 0.000 0.472 304 Q N -0.329 119.377 119.800 -0.157 0.000 2.241 304 Q HA 0.436 4.775 4.340 -0.002 0.000 0.262 304 Q C -1.016 175.029 176.000 0.075 0.000 1.014 304 Q CA -0.818 54.980 55.803 -0.008 0.000 0.885 304 Q CB 1.824 30.565 28.738 0.005 0.000 1.311 304 Q HN -0.245 nan 8.270 nan 0.000 0.461 305 S N -0.229 115.521 115.700 0.082 0.000 2.480 305 S HA 0.839 5.308 4.470 -0.002 0.000 0.286 305 S C -0.369 174.284 174.600 0.089 0.000 1.180 305 S CA -0.143 58.118 58.200 0.101 0.000 1.075 305 S CB 1.268 64.506 63.200 0.064 0.000 0.996 305 S HN 0.794 nan 8.310 nan 0.000 0.487 306 G N 1.051 109.923 108.800 0.120 0.000 2.608 306 G HA2 0.586 4.545 3.960 -0.002 0.000 0.291 306 G HA3 0.586 4.545 3.960 -0.002 0.000 0.291 306 G C -1.456 173.286 174.900 -0.263 0.000 1.425 306 G CA -0.598 44.445 45.100 -0.095 0.000 0.787 306 G HN 0.539 nan 8.290 nan 0.000 0.484 307 T N 0.262 114.485 114.554 -0.551 0.000 2.855 307 T HA 0.549 4.898 4.350 -0.002 0.000 0.281 307 T C -1.358 172.880 174.700 -0.770 0.000 1.007 307 T CA -0.003 61.840 62.100 -0.427 0.000 1.009 307 T CB 1.075 69.822 68.868 -0.203 0.000 0.983 307 T HN 0.365 nan 8.240 nan 0.000 0.455 308 Y N 1.706 122.000 120.300 -0.010 0.000 2.470 308 Y HA 0.537 5.086 4.550 -0.002 0.000 0.352 308 Y C 1.053 176.977 175.900 0.041 0.000 0.967 308 Y CA -0.451 57.686 58.100 0.061 0.000 1.121 308 Y CB 0.534 39.104 38.460 0.184 0.000 1.149 308 Y HN 1.106 nan 8.280 nan 0.000 0.641 309 G N 0.755 109.594 108.800 0.064 0.000 2.503 309 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.235 309 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.235 309 G C 1.059 175.979 174.900 0.033 0.000 1.179 309 G CA -0.012 45.120 45.100 0.053 0.000 0.944 309 G HN 0.702 nan 8.290 nan 0.000 0.580 310 S N 0.058 115.781 115.700 0.038 0.000 2.595 310 S HA 0.325 4.794 4.470 -0.002 0.000 0.235 310 S C 1.029 175.641 174.600 0.020 0.000 0.974 310 S CA 1.145 59.359 58.200 0.023 0.000 0.942 310 S CB -0.278 62.937 63.200 0.024 0.000 0.766 310 S HN 0.750 nan 8.310 nan 0.000 0.536 311 I N 2.588 123.179 120.570 0.035 0.000 2.377 311 I HA 0.343 4.512 4.170 -0.002 0.000 0.293 311 I C -0.087 176.027 176.117 -0.006 0.000 0.987 311 I CA -0.599 60.704 61.300 0.005 0.000 1.185 311 I CB 1.944 39.944 38.000 -0.000 0.000 1.341 311 I HN 0.087 nan 8.210 nan 0.000 0.455 312 T N 3.248 117.775 114.554 -0.045 0.000 2.807 312 T HA 0.711 5.060 4.350 -0.002 0.000 0.279 312 T C -0.571 174.085 174.700 -0.073 0.000 0.993 312 T CA -0.689 61.386 62.100 -0.041 0.000 0.970 312 T CB 1.683 70.531 68.868 -0.033 0.000 0.950 312 T HN 0.215 nan 8.240 nan 0.000 0.441 313 V N 3.658 123.555 119.914 -0.028 0.000 2.513 313 V HA 0.550 4.669 4.120 -0.002 0.000 0.299 313 V C -0.487 175.636 176.094 0.049 0.000 1.035 313 V CA -0.852 61.419 62.300 -0.049 0.000 0.889 313 V CB 1.753 33.487 31.823 -0.147 0.000 0.988 313 V HN 0.980 nan 8.190 nan 0.000 0.440 314 E N 2.429 122.660 120.200 0.051 0.000 2.191 314 E HA 0.399 4.748 4.350 -0.002 0.000 0.263 314 E C -0.813 175.849 176.600 0.103 0.000 0.881 314 E CA -0.425 56.017 56.400 0.070 0.000 0.757 314 E CB 2.026 31.757 29.700 0.052 0.000 1.147 314 E HN 0.413 nan 8.360 nan 0.000 0.414 315 S N 2.945 118.715 115.700 0.116 0.000 2.422 315 S HA 0.269 4.738 4.470 -0.002 0.000 0.308 315 S C -0.433 174.277 174.600 0.182 0.000 1.097 315 S CA -0.665 57.627 58.200 0.154 0.000 1.099 315 S CB 0.330 63.596 63.200 0.111 0.000 0.976 315 S HN 0.392 nan 8.310 nan 0.000 0.471 316 K N 5.771 126.296 120.400 0.208 0.000 2.449 316 K HA 0.338 4.657 4.320 -0.002 0.000 0.257 316 K C -0.094 176.617 176.600 0.185 0.000 0.989 316 K CA -0.574 55.811 56.287 0.163 0.000 0.916 316 K CB 0.677 33.240 32.500 0.105 0.000 1.136 316 K HN 0.776 nan 8.250 nan 0.000 0.439 317 M N 3.102 122.782 119.600 0.133 0.000 2.251 317 M HA 0.090 4.569 4.480 -0.002 0.000 0.346 317 M C 0.695 176.924 176.300 -0.118 0.000 1.499 317 M CA -0.109 55.117 55.300 -0.123 0.000 1.128 317 M CB 0.475 32.970 32.600 -0.175 0.000 1.809 317 M HN 0.537 nan 8.290 nan 0.000 0.464 318 T N 0.936 115.404 114.554 -0.143 0.000 3.397 318 T HA 0.172 4.521 4.350 -0.002 0.000 0.197 318 T C 0.538 175.178 174.700 -0.100 0.000 0.837 318 T CA 0.081 62.135 62.100 -0.077 0.000 2.001 318 T CB -0.031 68.821 68.868 -0.027 0.000 1.845 318 T HN 0.826 nan 8.240 nan 0.000 0.444 319 Q N 0.707 120.454 119.800 -0.088 0.000 2.297 319 Q HA 0.581 4.920 4.340 -0.002 0.000 0.269 319 Q C -1.370 174.580 176.000 -0.082 0.000 1.051 319 Q CA -0.983 54.777 55.803 -0.072 0.000 0.869 319 Q CB 1.915 30.631 28.738 -0.038 0.000 1.346 319 Q HN 0.592 nan 8.270 nan 0.000 0.457 320 Q N 0.576 120.340 119.800 -0.060 0.000 2.337 320 Q HA 0.644 4.982 4.340 -0.002 0.000 0.266 320 Q C -1.401 174.583 176.000 -0.025 0.000 1.023 320 Q CA -0.823 54.952 55.803 -0.046 0.000 0.829 320 Q CB 2.701 31.413 28.738 -0.044 0.000 1.306 320 Q HN 0.483 nan 8.270 nan 0.000 0.449 321 V N 1.326 121.231 119.914 -0.015 0.000 2.612 321 V HA 0.488 4.607 4.120 -0.002 0.000 0.301 321 V C 0.219 176.308 176.094 -0.010 0.000 1.059 321 V CA -0.946 61.347 62.300 -0.011 0.000 0.886 321 V CB 1.790 33.609 31.823 -0.006 0.000 1.007 321 V HN 0.904 nan 8.190 nan 0.000 0.426 322 G N 2.760 111.552 108.800 -0.013 0.000 2.544 322 G HA2 0.446 4.405 3.960 -0.002 0.000 0.242 322 G HA3 0.446 4.405 3.960 -0.002 0.000 0.242 322 G C 0.373 175.261 174.900 -0.020 0.000 1.247 322 G CA -0.182 44.908 45.100 -0.017 0.000 0.840 322 G HN 0.722 nan 8.290 nan 0.000 0.578 323 L N 0.920 122.126 121.223 -0.029 0.000 2.966 323 L HA 0.393 4.732 4.340 -0.002 0.000 0.262 323 L C 1.120 177.959 176.870 -0.052 0.000 1.165 323 L CA 0.559 55.377 54.840 -0.038 0.000 0.978 323 L CB -0.029 42.003 42.059 -0.045 0.000 1.337 323 L HN 1.010 nan 8.230 nan 0.000 0.563 324 G N -0.316 108.455 108.800 -0.049 0.000 2.515 324 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.686 324 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.686 324 G C -0.378 174.485 174.900 -0.062 0.000 1.274 324 G CA -0.545 44.524 45.100 -0.052 0.000 0.874 324 G HN 0.099 nan 8.290 nan 0.000 0.631 325 D N -1.298 119.069 120.400 -0.055 0.000 3.059 325 D HA -0.079 4.560 4.640 -0.002 0.000 0.222 325 D C 2.012 178.284 176.300 -0.048 0.000 1.185 325 D CA 3.657 57.623 54.000 -0.057 0.000 0.904 325 D CB -1.277 39.475 40.800 -0.080 0.000 1.122 325 D HN 2.500 nan 8.370 nan 0.000 0.410 326 G N -0.915 107.861 108.800 -0.040 0.000 2.159 326 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.256 326 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.256 326 G C 0.327 175.210 174.900 -0.029 0.000 0.977 326 G CA 0.160 45.243 45.100 -0.028 0.000 0.652 326 G HN 0.546 nan 8.290 nan 0.000 0.531 327 I N 1.657 122.199 120.570 -0.046 0.000 2.441 327 I HA 0.419 4.588 4.170 -0.002 0.000 0.287 327 I C 0.631 176.731 176.117 -0.028 0.000 1.049 327 I CA -0.121 61.152 61.300 -0.045 0.000 1.381 327 I CB 0.883 38.826 38.000 -0.094 0.000 1.409 327 I HN -0.024 nan 8.210 nan 0.000 0.523 328 M N 5.001 124.593 119.600 -0.013 0.000 2.528 328 M HA 0.520 4.998 4.480 -0.002 0.000 0.321 328 M C -0.407 175.890 176.300 -0.006 0.000 1.153 328 M CA -0.752 54.541 55.300 -0.011 0.000 0.951 328 M CB 1.820 34.413 32.600 -0.011 0.000 1.705 328 M HN 0.596 nan 8.290 nan 0.000 0.451 329 A N 2.139 124.961 122.820 0.004 0.000 2.316 329 A HA 0.553 4.872 4.320 -0.002 0.000 0.324 329 A C -0.902 176.702 177.584 0.032 0.000 1.375 329 A CA -0.655 51.398 52.037 0.026 0.000 0.882 329 A CB 0.008 19.027 19.000 0.032 0.000 1.152 329 A HN 0.697 nan 8.150 nan 0.000 0.512 330 D N 2.991 123.434 120.400 0.072 0.000 2.280 330 D HA 0.460 5.099 4.640 -0.002 0.000 0.243 330 D C -0.153 176.249 176.300 0.169 0.000 1.129 330 D CA 0.520 54.573 54.000 0.088 0.000 0.848 330 D CB 1.276 42.202 40.800 0.210 0.000 1.107 330 D HN 0.510 nan 8.370 nan 0.000 0.471 331 M N 2.338 121.909 119.600 -0.047 0.000 2.364 331 M HA 0.433 4.912 4.480 -0.002 0.000 0.334 331 M C -1.053 175.171 176.300 -0.127 0.000 1.107 331 M CA -0.716 54.610 55.300 0.043 0.000 0.988 331 M CB 1.445 34.062 32.600 0.028 0.000 1.673 331 M HN 0.217 nan 8.290 nan 0.000 0.441 332 Y N -0.748 119.615 120.300 0.106 0.000 2.605 332 Y HA 0.601 5.150 4.550 -0.002 0.000 0.343 332 Y C -0.152 175.799 175.900 0.085 0.000 1.036 332 Y CA -1.380 56.785 58.100 0.108 0.000 1.065 332 Y CB 1.795 40.353 38.460 0.163 0.000 1.288 332 Y HN 0.448 nan 8.280 nan 0.000 0.481 333 T N 2.966 117.669 114.554 0.248 0.000 2.842 333 T HA 0.426 4.774 4.350 -0.002 0.000 0.308 333 T C -0.550 174.249 174.700 0.165 0.000 1.041 333 T CA -0.502 61.693 62.100 0.159 0.000 0.964 333 T CB 0.016 68.944 68.868 0.101 0.000 0.972 333 T HN 0.346 nan 8.240 nan 0.000 0.460 334 L N 3.594 124.915 121.223 0.163 0.000 2.313 334 L HA 0.325 4.664 4.340 -0.002 0.000 0.282 334 L C 0.298 177.246 176.870 0.130 0.000 1.092 334 L CA -0.126 54.815 54.840 0.168 0.000 0.831 334 L CB 0.738 42.924 42.059 0.211 0.000 1.159 334 L HN 0.578 nan 8.230 nan 0.000 0.442 335 T N 5.138 119.753 114.554 0.103 0.000 2.756 335 T HA 0.462 4.811 4.350 -0.002 0.000 0.290 335 T C -0.039 174.680 174.700 0.032 0.000 0.985 335 T CA -0.412 61.728 62.100 0.067 0.000 0.955 335 T CB 0.739 69.638 68.868 0.052 0.000 0.930 335 T HN 0.196 nan 8.240 nan 0.000 0.451 336 I N 3.964 124.552 120.570 0.030 0.000 2.312 336 I HA 0.455 4.624 4.170 -0.002 0.000 0.290 336 I C 0.455 176.566 176.117 -0.011 0.000 1.008 336 I CA -0.640 60.645 61.300 -0.026 0.000 1.226 336 I CB 0.671 38.684 38.000 0.022 0.000 1.371 336 I HN 0.422 nan 8.210 nan 0.000 0.468 337 R N 4.461 124.942 120.500 -0.032 0.000 2.637 337 R HA 0.708 5.047 4.340 -0.002 0.000 0.291 337 R C -0.594 175.697 176.300 -0.014 0.000 0.963 337 R CA -0.756 55.337 56.100 -0.011 0.000 0.901 337 R CB 2.786 33.081 30.300 -0.007 0.000 1.160 337 R HN 0.654 nan 8.270 nan 0.000 0.457 338 E N 1.457 121.657 120.200 0.001 0.000 2.388 338 E HA 0.318 4.667 4.350 -0.002 0.000 0.289 338 E C -1.451 175.155 176.600 0.009 0.000 0.944 338 E CA -0.645 55.757 56.400 0.004 0.000 0.792 338 E CB 1.726 31.432 29.700 0.009 0.000 1.239 338 E HN 0.749 nan 8.360 nan 0.000 0.412 339 A N 2.406 125.230 122.820 0.007 0.000 2.584 339 A HA 0.381 4.700 4.320 -0.002 0.000 0.239 339 A C 1.377 178.967 177.584 0.010 0.000 1.043 339 A CA 1.361 53.403 52.037 0.008 0.000 0.756 339 A CB -0.636 18.367 19.000 0.006 0.000 0.963 339 A HN 1.422 nan 8.150 nan 0.000 0.511 340 G N 1.062 109.868 108.800 0.010 0.000 2.302 340 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.263 340 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.263 340 G C 0.267 175.175 174.900 0.013 0.000 0.995 340 G CA 0.858 45.965 45.100 0.011 0.000 0.622 340 G HN 0.978 nan 8.290 nan 0.000 0.538 341 Q N 0.090 119.899 119.800 0.015 0.000 2.215 341 Q HA 0.592 4.931 4.340 -0.002 0.000 0.256 341 Q C 0.046 176.059 176.000 0.022 0.000 0.972 341 Q CA -0.752 55.062 55.803 0.018 0.000 0.889 341 Q CB 1.323 30.072 28.738 0.019 0.000 1.281 341 Q HN 0.388 nan 8.270 nan 0.000 0.456 342 K N 0.751 121.168 120.400 0.028 0.000 2.322 342 K HA 0.180 4.499 4.320 -0.002 0.000 0.283 342 K C -0.444 176.182 176.600 0.044 0.000 1.042 342 K CA 0.051 56.361 56.287 0.038 0.000 0.958 342 K CB 0.551 33.079 32.500 0.047 0.000 0.984 342 K HN 0.438 nan 8.250 nan 0.000 0.473 343 T N 4.278 118.858 114.554 0.043 0.000 2.928 343 T HA 0.183 4.531 4.350 -0.002 0.000 0.305 343 T C 0.160 174.901 174.700 0.067 0.000 1.035 343 T CA 0.246 62.372 62.100 0.043 0.000 1.145 343 T CB 0.114 69.003 68.868 0.034 0.000 0.963 343 T HN 0.395 nan 8.240 nan 0.000 0.545 344 I N 2.937 123.551 120.570 0.073 0.000 2.529 344 I HA 0.203 4.372 4.170 -0.002 0.000 0.284 344 I C 0.032 176.209 176.117 0.099 0.000 1.088 344 I CA -0.715 60.652 61.300 0.110 0.000 1.062 344 I CB 1.856 39.937 38.000 0.135 0.000 1.218 344 I HN 0.644 nan 8.210 nan 0.000 0.442 345 S N 5.811 121.562 115.700 0.085 0.000 2.525 345 S HA 0.714 5.183 4.470 -0.002 0.000 0.278 345 S C -0.510 174.147 174.600 0.094 0.000 1.234 345 S CA -0.646 57.600 58.200 0.076 0.000 1.058 345 S CB 1.847 65.073 63.200 0.044 0.000 0.983 345 S HN 0.277 nan 8.310 nan 0.000 0.495 346 V N 4.276 124.255 119.914 0.107 0.000 2.448 346 V HA 0.452 4.571 4.120 -0.002 0.000 0.295 346 V C -2.487 173.664 176.094 0.095 0.000 1.025 346 V CA -2.213 60.151 62.300 0.108 0.000 0.859 346 V CB 1.513 33.403 31.823 0.112 0.000 0.988 346 V HN 0.728 nan 8.190 nan 0.000 0.431 347 P HA 0.257 nan 4.420 nan 0.000 0.271 347 P C -0.949 176.393 177.300 0.071 0.000 1.216 347 P CA 0.032 63.176 63.100 0.074 0.000 0.771 347 P CB 0.831 32.564 31.700 0.054 0.000 0.864 348 V N 4.536 124.510 119.914 0.100 0.000 2.540 348 V HA 0.333 4.452 4.120 -0.002 0.000 0.302 348 V C -0.180 175.980 176.094 0.110 0.000 1.035 348 V CA -0.620 61.721 62.300 0.068 0.000 0.873 348 V CB 2.364 34.239 31.823 0.087 0.000 0.992 348 V HN 0.165 nan 8.190 nan 0.000 0.428 349 V N 4.395 124.330 119.914 0.036 0.000 2.326 349 V HA 0.396 4.515 4.120 -0.002 0.000 0.281 349 V C -0.281 175.866 176.094 0.090 0.000 1.015 349 V CA -0.507 61.841 62.300 0.081 0.000 0.823 349 V CB 1.053 32.905 31.823 0.048 0.000 1.009 349 V HN 0.936 nan 8.190 nan 0.000 0.436 350 H N 4.063 123.181 119.070 0.080 0.000 2.476 350 H HA 0.633 5.188 4.556 -0.002 0.000 0.328 350 H C -1.373 174.044 175.328 0.148 0.000 1.073 350 H CA -0.756 55.342 56.048 0.084 0.000 1.229 350 H CB 2.115 32.051 29.762 0.290 0.000 1.432 350 H HN 0.443 nan 8.280 nan 0.000 0.477 351 V N 6.337 126.249 119.914 -0.005 0.000 2.277 351 V HA 0.123 4.242 4.120 -0.002 0.000 0.269 351 V C 1.233 177.191 176.094 -0.227 0.000 1.036 351 V CA 0.230 62.500 62.300 -0.051 0.000 0.821 351 V CB 0.775 32.731 31.823 0.221 0.000 1.052 351 V HN 1.091 nan 8.190 nan 0.000 0.462 352 G N 4.572 113.121 108.800 -0.419 0.000 2.434 352 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.214 352 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.214 352 G C 0.806 175.729 174.900 0.039 0.000 1.202 352 G CA 0.675 45.637 45.100 -0.229 0.000 0.788 352 G HN 0.795 nan 8.290 nan 0.000 0.539 353 N N -0.500 118.232 118.700 0.053 0.000 2.652 353 N HA 0.078 4.817 4.740 -0.002 0.000 0.259 353 N C -0.462 175.154 175.510 0.177 0.000 1.240 353 N CA -0.508 52.601 53.050 0.100 0.000 0.951 353 N CB 0.002 38.520 38.487 0.052 0.000 1.281 353 N HN 0.367 nan 8.380 nan 0.000 0.507 354 W N 3.349 124.656 121.300 0.012 0.000 2.313 354 W HA 0.432 5.091 4.660 -0.002 0.000 0.315 354 W C -2.632 173.907 176.519 0.033 0.000 0.917 354 W CA -3.053 54.303 57.345 0.018 0.000 1.626 354 W CB 0.340 29.810 29.460 0.017 0.000 1.574 354 W HN 0.090 nan 8.180 nan 0.000 0.395 355 P HA 0.029 nan 4.420 nan 0.000 0.265 355 P C 0.097 177.537 177.300 0.233 0.000 1.187 355 P CA 0.474 63.719 63.100 0.242 0.000 0.766 355 P CB 0.821 32.623 31.700 0.170 0.000 0.820 356 A N 3.183 126.053 122.820 0.083 0.000 2.406 356 A HA 0.054 4.373 4.320 -0.002 0.000 0.243 356 A C 1.017 178.622 177.584 0.035 0.000 1.082 356 A CA 0.026 52.060 52.037 -0.004 0.000 0.786 356 A CB -0.397 18.565 19.000 -0.063 0.000 1.029 356 A HN 0.689 nan 8.150 nan 0.000 0.495 357 Q N -1.642 118.162 119.800 0.007 0.000 2.460 357 Q HA -0.180 4.159 4.340 -0.002 0.000 0.248 357 Q C 0.168 176.216 176.000 0.079 0.000 0.847 357 Q CA 1.541 57.356 55.803 0.020 0.000 1.214 357 Q CB -2.360 26.372 28.738 -0.010 0.000 1.523 357 Q HN 1.279 nan 8.270 nan 0.000 0.602 358 T N -4.120 110.535 114.554 0.168 0.000 2.865 358 T HA 0.866 5.215 4.350 -0.002 0.000 0.294 358 T C -0.685 174.193 174.700 0.297 0.000 1.119 358 T CA -0.325 61.888 62.100 0.187 0.000 1.007 358 T CB 2.528 71.492 68.868 0.160 0.000 1.225 358 T HN 0.326 nan 8.240 nan 0.000 0.515 359 A N 0.895 123.804 122.820 0.149 0.000 2.350 359 A HA 0.851 5.170 4.320 -0.002 0.000 0.324 359 A C 0.216 177.723 177.584 -0.129 0.000 1.118 359 A CA -0.670 51.417 52.037 0.084 0.000 0.783 359 A CB 1.166 20.198 19.000 0.055 0.000 1.236 359 A HN 1.733 nan 8.150 nan 0.000 0.457 360 V N 0.268 119.961 119.914 -0.369 0.000 2.966 360 V HA 0.751 4.870 4.120 -0.002 0.000 0.317 360 V C 0.678 176.607 176.094 -0.276 0.000 1.070 360 V CA -0.336 61.693 62.300 -0.452 0.000 1.008 360 V CB 1.328 32.653 31.823 -0.830 0.000 1.070 360 V HN 1.199 nan 8.190 nan 0.000 0.457 361 S N 1.670 117.240 115.700 -0.216 0.000 2.673 361 S HA -0.027 4.442 4.470 -0.002 0.000 0.308 361 S C 1.670 176.186 174.600 -0.138 0.000 1.246 361 S CA 0.315 58.428 58.200 -0.144 0.000 1.077 361 S CB 0.018 63.145 63.200 -0.121 0.000 0.814 361 S HN 1.845 nan 8.310 nan 0.000 0.503 362 S N 3.926 119.566 115.700 -0.100 0.000 2.423 362 S HA -0.206 4.263 4.470 -0.002 0.000 0.238 362 S C 1.340 175.894 174.600 -0.078 0.000 1.028 362 S CA 1.556 59.707 58.200 -0.081 0.000 1.000 362 S CB -0.536 62.626 63.200 -0.063 0.000 0.797 362 S HN 0.819 nan 8.310 nan 0.000 0.487 363 E N 1.322 121.474 120.200 -0.079 0.000 2.017 363 E HA -0.014 4.335 4.350 -0.002 0.000 0.193 363 E C 2.293 178.846 176.600 -0.079 0.000 0.997 363 E CA 1.239 57.598 56.400 -0.068 0.000 0.804 363 E CB -0.877 28.785 29.700 -0.063 0.000 0.757 363 E HN 0.389 nan 8.360 nan 0.000 0.448 364 V N 0.883 120.731 119.914 -0.110 0.000 2.233 364 V HA -0.313 3.806 4.120 -0.002 0.000 0.247 364 V C 2.179 178.191 176.094 -0.137 0.000 1.050 364 V CA 2.361 64.581 62.300 -0.133 0.000 1.010 364 V CB -1.109 30.596 31.823 -0.197 0.000 0.637 364 V HN 0.360 nan 8.190 nan 0.000 0.444 365 T N -0.391 114.055 114.554 -0.179 0.000 2.714 365 T HA -0.352 3.997 4.350 -0.002 0.000 0.268 365 T C 1.879 176.551 174.700 -0.047 0.000 1.036 365 T CA 2.220 64.238 62.100 -0.137 0.000 1.148 365 T CB -0.280 68.522 68.868 -0.110 0.000 0.856 365 T HN 0.518 nan 8.240 nan 0.000 0.462 366 K N 0.862 121.233 120.400 -0.049 0.000 2.044 366 K HA 0.100 4.419 4.320 -0.002 0.000 0.204 366 K C 2.655 179.245 176.600 -0.017 0.000 1.049 366 K CA 0.952 57.224 56.287 -0.025 0.000 0.945 366 K CB -0.332 32.149 32.500 -0.030 0.000 0.724 366 K HN 0.272 nan 8.250 nan 0.000 0.440 367 A N 1.732 124.535 122.820 -0.029 0.000 1.892 367 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 367 A C 2.085 179.667 177.584 -0.004 0.000 1.188 367 A CA 1.617 53.643 52.037 -0.019 0.000 0.631 367 A CB -0.774 18.208 19.000 -0.030 0.000 0.822 367 A HN 0.406 nan 8.150 nan 0.000 0.447 368 L N -0.208 121.014 121.223 -0.001 0.000 1.989 368 L HA -0.130 4.209 4.340 -0.002 0.000 0.211 368 L C 2.750 179.646 176.870 0.043 0.000 1.071 368 L CA 2.448 57.307 54.840 0.032 0.000 0.749 368 L CB -0.931 41.164 42.059 0.061 0.000 0.890 368 L HN 0.381 nan 8.230 nan 0.000 0.431 369 A N -1.244 121.601 122.820 0.042 0.000 1.903 369 A HA -0.284 4.035 4.320 -0.002 0.000 0.219 369 A C 2.380 179.982 177.584 0.030 0.000 1.191 369 A CA 2.489 54.551 52.037 0.042 0.000 0.638 369 A CB -1.240 17.782 19.000 0.035 0.000 0.823 369 A HN 0.590 nan 8.150 nan 0.000 0.451 370 S N -0.594 115.118 115.700 0.020 0.000 2.353 370 S HA -0.191 4.278 4.470 -0.002 0.000 0.222 370 S C 1.899 176.509 174.600 0.018 0.000 1.035 370 S CA 1.595 59.804 58.200 0.015 0.000 1.025 370 S CB -0.580 62.625 63.200 0.008 0.000 0.902 370 S HN 0.519 nan 8.310 nan 0.000 0.440 371 L N 2.044 123.278 121.223 0.019 0.000 2.012 371 L HA -0.069 4.269 4.340 -0.002 0.000 0.210 371 L C 2.203 179.089 176.870 0.026 0.000 1.073 371 L CA 1.589 56.442 54.840 0.021 0.000 0.748 371 L CB -0.743 41.329 42.059 0.022 0.000 0.891 371 L HN 0.152 nan 8.230 nan 0.000 0.431 372 V N -0.349 119.584 119.914 0.032 0.000 2.343 372 V HA -0.292 3.827 4.120 -0.002 0.000 0.247 372 V C 2.334 178.446 176.094 0.030 0.000 1.051 372 V CA 2.078 64.397 62.300 0.033 0.000 1.036 372 V CB -0.771 31.075 31.823 0.038 0.000 0.654 372 V HN 0.501 nan 8.190 nan 0.000 0.451 373 D N -0.893 119.524 120.400 0.028 0.000 2.123 373 D HA -0.144 4.495 4.640 -0.002 0.000 0.200 373 D C 2.252 178.567 176.300 0.025 0.000 0.976 373 D CA 1.077 55.093 54.000 0.027 0.000 0.831 373 D CB 0.116 40.931 40.800 0.024 0.000 0.974 373 D HN 0.377 nan 8.370 nan 0.000 0.469 374 Q N 0.367 120.180 119.800 0.022 0.000 2.014 374 Q HA -0.140 4.199 4.340 -0.002 0.000 0.207 374 Q C 2.114 178.126 176.000 0.021 0.000 0.993 374 Q CA 2.117 57.931 55.803 0.019 0.000 0.850 374 Q CB -0.633 28.114 28.738 0.015 0.000 0.916 374 Q HN 0.157 nan 8.270 nan 0.000 0.417 375 T N 0.309 114.878 114.554 0.024 0.000 2.607 375 T HA -0.248 4.101 4.350 -0.002 0.000 0.267 375 T C 1.737 176.456 174.700 0.032 0.000 1.049 375 T CA 1.701 63.817 62.100 0.026 0.000 1.162 375 T CB -0.789 68.097 68.868 0.030 0.000 0.863 375 T HN 0.480 nan 8.240 nan 0.000 0.424 376 A N 1.143 123.985 122.820 0.037 0.000 1.978 376 A HA -0.175 4.144 4.320 -0.002 0.000 0.220 376 A C 2.207 179.821 177.584 0.049 0.000 1.170 376 A CA 2.096 54.161 52.037 0.047 0.000 0.636 376 A CB -0.609 18.417 19.000 0.043 0.000 0.810 376 A HN 0.478 nan 8.150 nan 0.000 0.448 377 E N -0.330 119.892 120.200 0.037 0.000 2.028 377 E HA -0.103 4.246 4.350 -0.002 0.000 0.191 377 E C 2.103 178.721 176.600 0.031 0.000 0.988 377 E CA 1.984 58.404 56.400 0.034 0.000 0.799 377 E CB -0.659 29.056 29.700 0.025 0.000 0.755 377 E HN 0.508 nan 8.360 nan 0.000 0.447 378 T N 0.428 114.995 114.554 0.022 0.000 2.652 378 T HA -0.200 4.149 4.350 -0.002 0.000 0.267 378 T C 1.834 176.534 174.700 0.001 0.000 1.039 378 T CA 1.947 64.053 62.100 0.010 0.000 1.153 378 T CB -0.323 68.547 68.868 0.004 0.000 0.863 378 T HN 0.049 nan 8.240 nan 0.000 0.428 379 K N 1.176 121.582 120.400 0.010 0.000 2.001 379 K HA 0.023 4.342 4.320 -0.002 0.000 0.208 379 K C 2.394 179.019 176.600 0.042 0.000 1.048 379 K CA 1.244 57.523 56.287 -0.013 0.000 0.932 379 K CB -0.283 32.236 32.500 0.032 0.000 0.715 379 K HN 0.135 nan 8.250 nan 0.000 0.437 380 R N 0.426 120.998 120.500 0.119 0.000 2.112 380 R HA -0.237 4.102 4.340 -0.002 0.000 0.242 380 R C 2.037 178.415 176.300 0.129 0.000 1.137 380 R CA 2.296 58.500 56.100 0.172 0.000 0.944 380 R CB -0.641 29.723 30.300 0.107 0.000 0.857 380 R HN 0.369 nan 8.270 nan 0.000 0.435 381 N N -0.261 118.478 118.700 0.064 0.000 2.272 381 N HA -0.196 4.543 4.740 -0.002 0.000 0.185 381 N C 1.794 177.319 175.510 0.025 0.000 1.014 381 N CA 1.344 54.419 53.050 0.042 0.000 0.870 381 N CB -0.089 38.411 38.487 0.022 0.000 0.975 381 N HN 0.220 nan 8.380 nan 0.000 0.433 382 M N -0.716 118.875 119.600 -0.015 0.000 2.200 382 M HA -0.100 4.379 4.480 -0.002 0.000 0.265 382 M C 0.907 177.165 176.300 -0.069 0.000 1.066 382 M CA 1.424 56.673 55.300 -0.084 0.000 1.127 382 M CB -0.643 31.846 32.600 -0.186 0.000 1.379 382 M HN 0.207 nan 8.290 nan 0.000 0.420 383 Y N 1.016 121.323 120.300 0.011 0.000 2.242 383 Y HA -0.114 4.435 4.550 -0.001 0.000 0.291 383 Y C 2.497 178.402 175.900 0.009 0.000 1.137 383 Y CA 1.528 59.635 58.100 0.011 0.000 1.181 383 Y CB -0.591 37.876 38.460 0.012 0.000 0.989 383 Y HN 0.353 nan 8.280 nan 0.000 0.527 384 E N -0.132 120.169 120.200 0.167 0.000 2.051 384 E HA -0.205 4.144 4.350 -0.002 0.000 0.192 384 E C 2.329 178.968 176.600 0.064 0.000 0.991 384 E CA 1.753 58.209 56.400 0.094 0.000 0.799 384 E CB -0.064 29.677 29.700 0.068 0.000 0.748 384 E HN 0.543 nan 8.360 nan 0.000 0.449 385 S N 1.049 116.777 115.700 0.047 0.000 2.355 385 S HA -0.086 4.383 4.470 -0.002 0.000 0.222 385 S C 1.653 176.271 174.600 0.031 0.000 1.031 385 S CA 0.728 58.944 58.200 0.027 0.000 0.993 385 S CB -0.225 62.980 63.200 0.009 0.000 0.859 385 S HN 0.041 nan 8.310 nan 0.000 0.453 386 K N 1.691 122.113 120.400 0.037 0.000 2.633 386 K HA 0.083 4.402 4.320 -0.002 0.000 0.193 386 K C 1.298 177.934 176.600 0.060 0.000 1.033 386 K CA 0.645 56.958 56.287 0.043 0.000 0.980 386 K CB -1.316 31.213 32.500 0.048 0.000 0.800 386 K HN 0.704 nan 8.250 nan 0.000 0.493 387 G N 1.972 110.807 108.800 0.058 0.000 2.249 387 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.273 387 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.273 387 G C 0.305 175.242 174.900 0.061 0.000 1.036 387 G CA 0.713 45.843 45.100 0.050 0.000 0.824 387 G HN 0.395 nan 8.290 nan 0.000 0.504 388 S N -0.815 114.944 115.700 0.097 0.000 2.572 388 S HA 0.423 4.891 4.470 -0.002 0.000 0.262 388 S C 1.771 176.390 174.600 0.031 0.000 1.375 388 S CA 1.013 59.267 58.200 0.091 0.000 0.996 388 S CB 0.476 63.764 63.200 0.147 0.000 0.892 388 S HN 1.520 nan 8.310 nan 0.000 0.562 389 S N 0.756 116.454 115.700 -0.004 0.000 2.603 389 S HA 0.359 4.828 4.470 -0.002 0.000 0.232 389 S C 1.132 175.706 174.600 -0.044 0.000 1.016 389 S CA 0.165 58.355 58.200 -0.017 0.000 0.976 389 S CB 0.174 63.367 63.200 -0.012 0.000 0.921 389 S HN 0.866 nan 8.310 nan 0.000 0.516 390 A N 1.309 124.078 122.820 -0.084 0.000 2.252 390 A HA 0.425 4.744 4.320 -0.002 0.000 0.207 390 A C 1.708 179.243 177.584 -0.082 0.000 1.194 390 A CA 0.351 52.321 52.037 -0.112 0.000 0.809 390 A CB -0.626 18.246 19.000 -0.213 0.000 0.814 390 A HN 0.381 nan 8.150 nan 0.000 0.482 391 V N -0.749 119.136 119.914 -0.048 0.000 2.535 391 V HA -0.125 3.994 4.120 -0.002 0.000 0.246 391 V C 2.906 178.986 176.094 -0.022 0.000 1.045 391 V CA 1.707 63.994 62.300 -0.022 0.000 1.058 391 V CB -0.717 31.107 31.823 0.002 0.000 0.689 391 V HN 0.568 nan 8.190 nan 0.000 0.461 392 A N -0.637 122.169 122.820 -0.024 0.000 1.929 392 A HA -0.118 4.201 4.320 -0.002 0.000 0.216 392 A C 1.388 178.951 177.584 -0.034 0.000 1.176 392 A CA 0.926 52.949 52.037 -0.024 0.000 0.628 392 A CB -0.310 18.678 19.000 -0.020 0.000 0.816 392 A HN 0.490 nan 8.150 nan 0.000 0.444 393 D N 0.242 120.616 120.400 -0.043 0.000 2.339 393 D HA 0.007 4.646 4.640 -0.002 0.000 0.256 393 D C 0.376 176.640 176.300 -0.059 0.000 1.214 393 D CA -0.073 53.895 54.000 -0.053 0.000 0.877 393 D CB 0.649 41.415 40.800 -0.056 0.000 1.111 393 D HN 0.362 nan 8.370 nan 0.000 0.478 394 D N 2.250 122.608 120.400 -0.069 0.000 2.117 394 D HA -0.190 4.449 4.640 -0.002 0.000 0.198 394 D C 1.342 177.587 176.300 -0.092 0.000 0.982 394 D CA 1.016 54.973 54.000 -0.073 0.000 0.828 394 D CB 0.247 40.999 40.800 -0.080 0.000 0.967 394 D HN 0.428 nan 8.370 nan 0.000 0.464 395 S N -0.464 115.145 115.700 -0.151 0.000 2.653 395 S HA -0.010 4.459 4.470 -0.002 0.000 0.233 395 S C 0.750 175.344 174.600 -0.010 0.000 0.970 395 S CA 0.106 58.182 58.200 -0.206 0.000 0.947 395 S CB -0.042 62.895 63.200 -0.438 0.000 0.771 395 S HN 0.108 nan 8.310 nan 0.000 0.538 396 K N 0.108 120.493 120.400 -0.024 0.000 2.313 396 K HA 0.527 4.846 4.320 -0.002 0.000 0.235 396 K C 0.126 176.709 176.600 -0.027 0.000 1.035 396 K CA -1.101 55.175 56.287 -0.018 0.000 0.868 396 K CB 0.923 33.387 32.500 -0.061 0.000 1.232 396 K HN 0.119 nan 8.250 nan 0.000 0.459 397 L N 0.263 121.455 121.223 -0.053 0.000 3.865 397 L HA -0.274 4.065 4.340 -0.002 0.000 0.408 397 L C -0.316 176.561 176.870 0.012 0.000 1.209 397 L CA 0.556 55.373 54.840 -0.038 0.000 0.940 397 L CB -1.323 40.712 42.059 -0.039 0.000 1.971 397 L HN 0.467 nan 8.230 nan 0.000 0.899 398 R N 0.455 120.971 120.500 0.026 0.000 2.265 398 R HA 0.420 4.759 4.340 -0.002 0.000 0.319 398 R C -2.215 174.106 176.300 0.035 0.000 1.006 398 R CA -1.810 54.317 56.100 0.044 0.000 0.880 398 R CB 0.811 31.162 30.300 0.084 0.000 1.077 398 R HN -0.157 nan 8.270 nan 0.000 0.454 399 P HA -0.017 nan 4.420 nan 0.000 0.269 399 P C -0.750 176.559 177.300 0.015 0.000 1.209 399 P CA 0.003 63.117 63.100 0.025 0.000 0.776 399 P CB 0.701 32.417 31.700 0.027 0.000 0.876 400 V N 4.809 124.723 119.914 0.001 0.000 2.495 400 V HA 0.440 4.558 4.120 -0.002 0.000 0.298 400 V C 0.087 176.174 176.094 -0.011 0.000 1.031 400 V CA -0.450 61.849 62.300 -0.001 0.000 0.871 400 V CB 1.472 33.291 31.823 -0.007 0.000 0.988 400 V HN 0.334 nan 8.190 nan 0.000 0.432 401 I N 4.445 125.016 120.570 0.002 0.000 2.785 401 I HA 0.764 4.933 4.170 -0.002 0.000 0.302 401 I C -0.671 175.466 176.117 0.033 0.000 1.069 401 I CA -0.644 60.633 61.300 -0.039 0.000 1.045 401 I CB 1.894 39.878 38.000 -0.028 0.000 1.236 401 I HN 1.062 nan 8.210 nan 0.000 0.429 402 H N 1.509 120.528 119.070 -0.085 0.000 3.093 402 H HA 0.475 5.030 4.556 -0.002 0.000 0.312 402 H C -0.804 174.474 175.328 -0.085 0.000 1.213 402 H CA -0.967 55.032 56.048 -0.082 0.000 1.366 402 H CB 0.493 30.208 29.762 -0.079 0.000 1.998 402 H HN 0.698 nan 8.280 nan 0.000 0.522 403 C N 2.315 121.682 119.300 0.112 0.000 3.596 403 C HA 0.538 4.997 4.460 -0.002 0.000 0.117 403 C C 1.957 177.132 174.990 0.309 0.000 2.314 403 C CA 0.399 59.453 59.018 0.060 0.000 1.297 403 C CB -0.405 27.253 27.740 -0.137 0.000 2.098 403 C HN 0.956 nan 8.230 nan 0.000 0.440 404 R N 0.534 121.144 120.500 0.182 0.000 2.125 404 R HA 0.371 4.710 4.340 -0.002 0.000 0.195 404 R C 1.889 178.318 176.300 0.216 0.000 1.138 404 R CA 0.929 57.154 56.100 0.208 0.000 1.123 404 R CB -0.363 30.007 30.300 0.117 0.000 1.049 404 R HN 0.564 nan 8.270 nan 0.000 0.503 405 A N 0.011 122.984 122.820 0.255 0.000 2.275 405 A HA 0.279 4.598 4.320 -0.002 0.000 0.212 405 A C 0.992 178.640 177.584 0.107 0.000 1.201 405 A CA 0.495 52.699 52.037 0.277 0.000 0.843 405 A CB 0.069 19.242 19.000 0.290 0.000 0.873 405 A HN 0.610 nan 8.150 nan 0.000 0.492 406 G N -0.618 108.229 108.800 0.078 0.000 2.305 406 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.287 406 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.287 406 G C 0.771 175.680 174.900 0.016 0.000 1.036 406 G CA 1.143 46.272 45.100 0.047 0.000 0.887 406 G HN 1.663 nan 8.290 nan 0.000 0.505 407 V N -5.124 114.787 119.914 -0.004 0.000 3.294 407 V HA 0.606 4.725 4.120 -0.002 0.000 0.255 407 V C 1.896 177.975 176.094 -0.024 0.000 1.528 407 V CA 1.361 63.654 62.300 -0.011 0.000 1.086 407 V CB -0.342 31.473 31.823 -0.013 0.000 0.906 407 V HN 0.841 nan 8.190 nan 0.000 0.433 408 G N 0.949 109.719 108.800 -0.050 0.000 2.632 408 G HA2 0.064 4.023 3.960 -0.002 0.000 0.220 408 G HA3 0.064 4.023 3.960 -0.002 0.000 0.220 408 G C 1.420 176.282 174.900 -0.063 0.000 1.439 408 G CA 0.524 45.596 45.100 -0.046 0.000 0.934 408 G HN 0.336 nan 8.290 nan 0.000 0.536 409 R N 0.027 120.409 120.500 -0.198 0.000 2.139 409 R HA -0.063 4.276 4.340 -0.002 0.000 0.243 409 R C 2.816 178.915 176.300 -0.335 0.000 1.145 409 R CA 1.829 57.651 56.100 -0.465 0.000 0.976 409 R CB -0.597 29.015 30.300 -1.147 0.000 0.866 409 R HN 0.356 nan 8.270 nan 0.000 0.449 410 T N 0.764 115.191 114.554 -0.212 0.000 2.643 410 T HA -0.158 4.191 4.350 -0.002 0.000 0.264 410 T C 2.015 176.700 174.700 -0.025 0.000 1.045 410 T CA 1.437 63.472 62.100 -0.108 0.000 1.155 410 T CB -0.414 68.424 68.868 -0.051 0.000 0.863 410 T HN 0.383 nan 8.240 nan 0.000 0.420 411 A N 1.178 123.995 122.820 -0.005 0.000 1.948 411 A HA -0.254 4.065 4.320 -0.002 0.000 0.220 411 A C 2.298 179.918 177.584 0.060 0.000 1.177 411 A CA 2.192 54.246 52.037 0.028 0.000 0.636 411 A CB -0.900 18.116 19.000 0.026 0.000 0.815 411 A HN 0.597 nan 8.150 nan 0.000 0.449 412 Q N -1.100 118.757 119.800 0.095 0.000 2.030 412 Q HA -0.198 4.141 4.340 -0.002 0.000 0.204 412 Q C 2.045 178.145 176.000 0.166 0.000 0.986 412 Q CA 1.769 57.671 55.803 0.164 0.000 0.843 412 Q CB -0.282 28.645 28.738 0.314 0.000 0.904 412 Q HN 0.568 nan 8.270 nan 0.000 0.420 413 L N 0.833 122.170 121.223 0.190 0.000 1.990 413 L HA -0.244 4.095 4.340 -0.002 0.000 0.213 413 L C 2.064 178.988 176.870 0.091 0.000 1.072 413 L CA 1.690 56.626 54.840 0.160 0.000 0.755 413 L CB -0.800 41.338 42.059 0.132 0.000 0.889 413 L HN 0.330 nan 8.230 nan 0.000 0.432 414 I N 0.208 120.817 120.570 0.065 0.000 2.087 414 I HA -0.269 3.900 4.170 -0.002 0.000 0.240 414 I C 2.697 178.845 176.117 0.051 0.000 1.054 414 I CA 1.687 63.017 61.300 0.050 0.000 1.311 414 I CB -2.515 35.509 38.000 0.041 0.000 1.024 414 I HN 0.411 nan 8.210 nan 0.000 0.402 415 G N 0.561 109.394 108.800 0.054 0.000 2.469 415 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.219 415 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.219 415 G C 1.861 176.789 174.900 0.045 0.000 1.150 415 G CA 1.537 46.666 45.100 0.048 0.000 0.763 415 G HN 0.560 nan 8.290 nan 0.000 0.561 416 A N 0.743 123.597 122.820 0.056 0.000 1.877 416 A HA 0.003 4.321 4.320 -0.002 0.000 0.216 416 A C 2.490 180.097 177.584 0.039 0.000 1.186 416 A CA 1.948 54.013 52.037 0.046 0.000 0.620 416 A CB -0.392 18.644 19.000 0.061 0.000 0.822 416 A HN 0.391 nan 8.150 nan 0.000 0.443 417 M N -0.987 118.640 119.600 0.045 0.000 2.213 417 M HA -0.157 4.322 4.480 -0.002 0.000 0.263 417 M C 2.465 178.783 176.300 0.031 0.000 1.062 417 M CA 1.357 56.679 55.300 0.037 0.000 1.105 417 M CB -0.860 31.764 32.600 0.040 0.000 1.385 417 M HN 0.716 nan 8.290 nan 0.000 0.417 418 C N 1.542 120.862 119.300 0.033 0.000 2.442 418 C HA -0.153 4.306 4.460 -0.002 0.000 0.279 418 C C 2.641 177.646 174.990 0.025 0.000 1.237 418 C CA 1.052 60.088 59.018 0.029 0.000 1.722 418 C CB -0.698 27.061 27.740 0.032 0.000 2.056 418 C HN 0.563 nan 8.230 nan 0.000 0.469 419 M N 1.189 120.804 119.600 0.024 0.000 2.549 419 M HA -0.058 4.420 4.480 -0.002 0.000 0.260 419 M C 1.506 177.816 176.300 0.016 0.000 1.076 419 M CA 1.258 56.569 55.300 0.019 0.000 1.090 419 M CB -0.649 31.961 32.600 0.016 0.000 1.418 419 M HN 0.538 nan 8.290 nan 0.000 0.486 420 N N 0.506 119.217 118.700 0.018 0.000 2.412 420 N HA -0.063 4.675 4.740 -0.002 0.000 0.184 420 N C -0.168 175.351 175.510 0.016 0.000 1.101 420 N CA 0.329 53.389 53.050 0.015 0.000 0.881 420 N CB 0.281 38.779 38.487 0.018 0.000 0.969 420 N HN 0.092 nan 8.380 nan 0.000 0.459 421 D N -0.056 120.354 120.400 0.018 0.000 2.347 421 D HA 0.052 4.691 4.640 -0.002 0.000 0.235 421 D C 0.112 176.421 176.300 0.015 0.000 1.149 421 D CA -0.138 53.873 54.000 0.017 0.000 0.850 421 D CB 0.822 41.633 40.800 0.019 0.000 1.061 421 D HN 0.227 nan 8.370 nan 0.000 0.487 422 S N 3.315 119.023 115.700 0.013 0.000 2.889 422 S HA -0.032 4.437 4.470 -0.002 0.000 0.235 422 S C 1.079 175.686 174.600 0.012 0.000 0.978 422 S CA 0.220 58.427 58.200 0.012 0.000 1.010 422 S CB -0.145 63.062 63.200 0.010 0.000 0.799 422 S HN 0.526 nan 8.310 nan 0.000 0.534 423 R N 0.171 120.679 120.500 0.013 0.000 2.469 423 R HA 0.270 4.609 4.340 -0.002 0.000 0.250 423 R C 0.295 176.603 176.300 0.013 0.000 0.909 423 R CA -0.206 55.902 56.100 0.012 0.000 1.050 423 R CB 0.036 30.343 30.300 0.011 0.000 1.256 423 R HN 0.238 nan 8.270 nan 0.000 0.550 424 N N 1.480 120.189 118.700 0.015 0.000 2.413 424 N HA 0.050 4.789 4.740 -0.002 0.000 0.207 424 N C -0.530 174.991 175.510 0.018 0.000 1.206 424 N CA 0.272 53.332 53.050 0.017 0.000 0.832 424 N CB 0.452 38.951 38.487 0.020 0.000 1.037 424 N HN 0.019 nan 8.380 nan 0.000 0.467 425 S N 1.517 117.227 115.700 0.017 0.000 2.563 425 S HA -0.052 4.417 4.470 -0.002 0.000 0.294 425 S C 1.039 175.651 174.600 0.019 0.000 1.279 425 S CA 0.085 58.296 58.200 0.018 0.000 1.069 425 S CB 0.671 63.880 63.200 0.015 0.000 0.828 425 S HN 0.307 nan 8.310 nan 0.000 0.497 426 Q N -1.719 118.094 119.800 0.023 0.000 2.342 426 Q HA -0.208 4.131 4.340 -0.002 0.000 0.196 426 Q C -0.355 175.660 176.000 0.024 0.000 0.629 426 Q CA 0.504 56.321 55.803 0.023 0.000 1.365 426 Q CB -1.523 27.225 28.738 0.017 0.000 1.406 426 Q HN 0.656 nan 8.270 nan 0.000 0.840 427 L N 2.380 123.618 121.223 0.025 0.000 2.418 427 L HA 0.262 4.601 4.340 -0.002 0.000 0.274 427 L C 0.830 177.719 176.870 0.033 0.000 1.135 427 L CA 0.623 55.478 54.840 0.026 0.000 0.870 427 L CB 0.952 43.026 42.059 0.025 0.000 1.154 427 L HN 0.248 nan 8.230 nan 0.000 0.462 428 S N 3.517 119.236 115.700 0.032 0.000 2.645 428 S HA 0.294 4.763 4.470 -0.002 0.000 0.266 428 S C 1.226 175.852 174.600 0.043 0.000 1.258 428 S CA -0.386 57.838 58.200 0.040 0.000 0.990 428 S CB 1.225 64.445 63.200 0.033 0.000 0.967 428 S HN 0.442 nan 8.310 nan 0.000 0.556 429 V N 1.244 121.190 119.914 0.053 0.000 2.307 429 V HA -0.131 3.988 4.120 -0.002 0.000 0.245 429 V C 2.767 178.885 176.094 0.041 0.000 1.045 429 V CA 2.260 64.591 62.300 0.050 0.000 1.024 429 V CB -1.395 30.466 31.823 0.063 0.000 0.651 429 V HN 1.058 nan 8.190 nan 0.000 0.449 430 E N 0.330 120.553 120.200 0.039 0.000 2.086 430 E HA -0.324 4.025 4.350 -0.002 0.000 0.205 430 E C 1.891 178.508 176.600 0.028 0.000 1.027 430 E CA 2.127 58.546 56.400 0.031 0.000 0.830 430 E CB -0.155 29.560 29.700 0.025 0.000 0.751 430 E HN 0.636 nan 8.360 nan 0.000 0.456 431 D N -0.080 120.336 120.400 0.027 0.000 2.097 431 D HA -0.195 4.444 4.640 -0.002 0.000 0.195 431 D C 2.165 178.482 176.300 0.028 0.000 0.989 431 D CA 1.500 55.515 54.000 0.025 0.000 0.827 431 D CB -0.320 40.494 40.800 0.023 0.000 0.966 431 D HN 0.374 nan 8.370 nan 0.000 0.456 432 M N 0.553 120.172 119.600 0.031 0.000 2.088 432 M HA -0.180 4.299 4.480 -0.002 0.000 0.256 432 M C 2.477 178.797 176.300 0.034 0.000 1.071 432 M CA 1.369 56.689 55.300 0.033 0.000 1.097 432 M CB -0.630 31.992 32.600 0.036 0.000 1.315 432 M HN -0.086 nan 8.290 nan 0.000 0.406 433 V N 0.309 120.244 119.914 0.034 0.000 2.379 433 V HA -0.181 3.938 4.120 -0.002 0.000 0.245 433 V C 2.555 178.669 176.094 0.033 0.000 1.044 433 V CA 2.018 64.338 62.300 0.034 0.000 1.036 433 V CB -1.046 30.797 31.823 0.033 0.000 0.664 433 V HN 0.610 nan 8.190 nan 0.000 0.453 434 S N -0.448 115.270 115.700 0.030 0.000 2.474 434 S HA -0.191 4.278 4.470 -0.002 0.000 0.235 434 S C 1.811 176.428 174.600 0.028 0.000 0.997 434 S CA 1.135 59.352 58.200 0.028 0.000 0.949 434 S CB -0.292 62.922 63.200 0.023 0.000 0.766 434 S HN 0.693 nan 8.310 nan 0.000 0.517 435 Q N 0.471 120.289 119.800 0.029 0.000 2.134 435 Q HA 0.198 4.537 4.340 -0.002 0.000 0.195 435 Q C 2.303 178.324 176.000 0.036 0.000 0.958 435 Q CA 1.046 56.867 55.803 0.029 0.000 0.840 435 Q CB -0.265 28.490 28.738 0.028 0.000 0.918 435 Q HN 0.569 nan 8.270 nan 0.000 0.467 436 M N 0.273 119.896 119.600 0.038 0.000 2.149 436 M HA -0.168 4.311 4.480 -0.002 0.000 0.261 436 M C 1.961 178.291 176.300 0.050 0.000 1.064 436 M CA 1.513 56.839 55.300 0.043 0.000 1.102 436 M CB -0.233 32.391 32.600 0.040 0.000 1.369 436 M HN 0.090 nan 8.290 nan 0.000 0.408 437 R N -0.580 119.950 120.500 0.049 0.000 2.193 437 R HA 0.007 4.346 4.340 -0.002 0.000 0.213 437 R C 1.927 178.271 176.300 0.073 0.000 1.055 437 R CA 0.705 56.842 56.100 0.062 0.000 0.995 437 R CB -0.067 30.264 30.300 0.052 0.000 0.893 437 R HN 0.247 nan 8.270 nan 0.000 0.459 438 V N 0.319 120.263 119.914 0.051 0.000 3.174 438 V HA -0.078 4.041 4.120 -0.002 0.000 0.254 438 V C 1.748 177.862 176.094 0.034 0.000 1.120 438 V CA 1.236 63.556 62.300 0.034 0.000 1.114 438 V CB 0.069 31.903 31.823 0.017 0.000 0.756 438 V HN 0.249 nan 8.190 nan 0.000 0.467 439 Q N -0.789 119.041 119.800 0.050 0.000 2.376 439 Q HA 0.072 4.411 4.340 -0.002 0.000 0.206 439 Q C 2.185 178.231 176.000 0.077 0.000 0.921 439 Q CA 0.769 56.606 55.803 0.057 0.000 0.911 439 Q CB 0.431 29.204 28.738 0.058 0.000 1.032 439 Q HN 0.550 nan 8.270 nan 0.000 0.510 440 R N -0.261 120.296 120.500 0.095 0.000 3.007 440 R HA 0.096 4.434 4.340 -0.002 0.000 0.162 440 R C -0.852 175.567 176.300 0.198 0.000 1.083 440 R CA 0.964 57.132 56.100 0.114 0.000 1.093 440 R CB 0.738 31.078 30.300 0.066 0.000 1.305 440 R HN 0.229 nan 8.270 nan 0.000 0.511 441 N N -2.355 116.438 118.700 0.154 0.000 3.171 441 N HA 0.130 4.869 4.740 -0.002 0.000 0.239 441 N C 0.006 175.577 175.510 0.101 0.000 1.275 441 N CA -0.196 52.957 53.050 0.171 0.000 0.920 441 N CB 0.716 39.207 38.487 0.007 0.000 1.554 441 N HN 0.112 nan 8.380 nan 0.000 0.504 442 G N -0.091 108.774 108.800 0.108 0.000 2.615 442 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.213 442 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.213 442 G C 0.503 175.421 174.900 0.029 0.000 1.135 442 G CA 0.618 45.757 45.100 0.066 0.000 0.772 442 G HN 0.617 nan 8.290 nan 0.000 0.542 443 I N 0.382 120.958 120.570 0.011 0.000 3.603 443 I HA 0.170 4.339 4.170 -0.002 0.000 0.297 443 I C 0.948 177.065 176.117 -0.000 0.000 1.269 443 I CA -0.225 61.071 61.300 -0.008 0.000 1.361 443 I CB -0.816 37.164 38.000 -0.034 0.000 1.063 443 I HN 0.102 nan 8.210 nan 0.000 0.448 444 M N 1.485 121.094 119.600 0.015 0.000 2.243 444 M HA -0.076 4.403 4.480 -0.002 0.000 0.365 444 M C 0.938 177.249 176.300 0.019 0.000 1.327 444 M CA 0.771 56.082 55.300 0.019 0.000 0.918 444 M CB -0.359 32.260 32.600 0.031 0.000 1.894 444 M HN 0.064 nan 8.290 nan 0.000 0.473 445 V N 2.862 122.788 119.914 0.019 0.000 6.356 445 V HA -0.292 3.827 4.120 -0.002 0.000 0.325 445 V C 1.433 177.538 176.094 0.017 0.000 0.504 445 V CA 1.132 63.448 62.300 0.027 0.000 0.668 445 V CB -2.442 29.401 31.823 0.034 0.000 0.306 445 V HN 1.034 nan 8.190 nan 0.000 0.878 446 Q N 0.978 120.780 119.800 0.003 0.000 1.935 446 Q HA -0.214 4.125 4.340 -0.002 0.000 0.212 446 Q C 1.631 177.629 176.000 -0.004 0.000 1.008 446 Q CA 2.105 57.900 55.803 -0.012 0.000 0.868 446 Q CB 0.209 28.925 28.738 -0.036 0.000 0.946 446 Q HN 0.750 nan 8.270 nan 0.000 0.418 447 K N 0.564 120.969 120.400 0.008 0.000 2.233 447 K HA 0.009 4.328 4.320 -0.002 0.000 0.239 447 K C 0.964 177.578 176.600 0.024 0.000 1.064 447 K CA 0.214 56.511 56.287 0.016 0.000 0.884 447 K CB 0.086 32.605 32.500 0.031 0.000 1.166 447 K HN 0.299 nan 8.250 nan 0.000 0.512 448 D N 0.757 121.171 120.400 0.023 0.000 2.338 448 D HA -0.085 4.554 4.640 -0.002 0.000 0.224 448 D C 1.428 177.745 176.300 0.029 0.000 0.967 448 D CA 0.565 54.579 54.000 0.024 0.000 0.896 448 D CB 0.405 41.215 40.800 0.018 0.000 1.028 448 D HN 0.512 nan 8.370 nan 0.000 0.493 449 E N 1.235 121.454 120.200 0.031 0.000 2.331 449 E HA -0.201 4.148 4.350 -0.002 0.000 0.199 449 E C 1.550 178.177 176.600 0.044 0.000 1.008 449 E CA 0.805 57.223 56.400 0.031 0.000 0.843 449 E CB -0.304 29.415 29.700 0.031 0.000 0.761 449 E HN 0.421 nan 8.360 nan 0.000 0.507 450 Q N 0.240 120.076 119.800 0.061 0.000 2.089 450 Q HA -0.024 4.315 4.340 -0.002 0.000 0.195 450 Q C 2.309 178.345 176.000 0.060 0.000 0.963 450 Q CA 0.700 56.553 55.803 0.084 0.000 0.834 450 Q CB -0.118 28.680 28.738 0.099 0.000 0.906 450 Q HN 0.184 nan 8.270 nan 0.000 0.452 451 L N 1.843 123.093 121.223 0.046 0.000 1.989 451 L HA -0.222 4.117 4.340 -0.002 0.000 0.211 451 L C 1.513 178.402 176.870 0.032 0.000 1.071 451 L CA 1.994 56.858 54.840 0.039 0.000 0.749 451 L CB -0.647 41.433 42.059 0.034 0.000 0.890 451 L HN 0.132 nan 8.230 nan 0.000 0.431 452 D N -0.499 119.917 120.400 0.026 0.000 2.154 452 D HA -0.235 4.404 4.640 -0.002 0.000 0.190 452 D C 2.278 178.579 176.300 0.002 0.000 1.003 452 D CA 2.088 56.096 54.000 0.014 0.000 0.849 452 D CB -0.587 40.219 40.800 0.010 0.000 0.942 452 D HN 0.331 nan 8.370 nan 0.000 0.446 453 V N 1.375 121.292 119.914 0.005 0.000 2.233 453 V HA -0.257 3.862 4.120 -0.002 0.000 0.247 453 V C 2.784 178.874 176.094 -0.008 0.000 1.050 453 V CA 1.387 63.682 62.300 -0.009 0.000 1.010 453 V CB -0.694 31.127 31.823 -0.004 0.000 0.637 453 V HN 0.206 nan 8.190 nan 0.000 0.444 454 L N -0.596 120.635 121.223 0.014 0.000 2.013 454 L HA -0.246 4.093 4.340 -0.002 0.000 0.212 454 L C 2.453 179.322 176.870 -0.001 0.000 1.073 454 L CA 1.880 56.729 54.840 0.015 0.000 0.753 454 L CB -0.687 41.392 42.059 0.033 0.000 0.890 454 L HN 0.280 nan 8.230 nan 0.000 0.432 455 I N -0.147 120.426 120.570 0.003 0.000 2.264 455 I HA -0.340 3.829 4.170 -0.002 0.000 0.248 455 I C 2.771 178.840 176.117 -0.079 0.000 1.111 455 I CA 1.514 62.812 61.300 -0.004 0.000 1.382 455 I CB -0.323 37.691 38.000 0.023 0.000 1.060 455 I HN 0.313 nan 8.210 nan 0.000 0.418 456 K N 1.341 121.696 120.400 -0.075 0.000 2.031 456 K HA -0.124 4.195 4.320 -0.002 0.000 0.205 456 K C 2.218 178.745 176.600 -0.123 0.000 1.049 456 K CA 1.089 57.307 56.287 -0.115 0.000 0.939 456 K CB -0.017 32.436 32.500 -0.078 0.000 0.717 456 K HN 0.231 nan 8.250 nan 0.000 0.438 457 L N 0.706 121.884 121.223 -0.076 0.000 2.042 457 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 457 L C 2.672 179.499 176.870 -0.072 0.000 1.076 457 L CA 1.391 56.194 54.840 -0.061 0.000 0.749 457 L CB -0.666 41.374 42.059 -0.031 0.000 0.893 457 L HN 0.308 nan 8.230 nan 0.000 0.432 458 A N -0.277 122.501 122.820 -0.069 0.000 1.902 458 A HA -0.255 4.064 4.320 -0.002 0.000 0.217 458 A C 2.271 179.774 177.584 -0.135 0.000 1.181 458 A CA 1.808 53.814 52.037 -0.052 0.000 0.623 458 A CB -0.508 18.493 19.000 0.003 0.000 0.818 458 A HN 0.491 nan 8.150 nan 0.000 0.443 459 E N -0.468 119.527 120.200 -0.342 0.000 2.023 459 E HA -0.164 4.185 4.350 -0.002 0.000 0.196 459 E C 2.086 178.484 176.600 -0.338 0.000 1.003 459 E CA 1.215 57.177 56.400 -0.730 0.000 0.809 459 E CB -0.539 28.612 29.700 -0.915 0.000 0.755 459 E HN 0.481 nan 8.360 nan 0.000 0.449 460 G N 0.182 108.855 108.800 -0.211 0.000 2.499 460 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.221 460 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.221 460 G C 1.288 176.154 174.900 -0.058 0.000 1.109 460 G CA 0.867 45.902 45.100 -0.109 0.000 0.749 460 G HN 0.367 nan 8.290 nan 0.000 0.568 461 Q N -0.710 119.060 119.800 -0.051 0.000 2.392 461 Q HA 0.256 4.595 4.340 -0.002 0.000 0.203 461 Q C 1.646 177.663 176.000 0.027 0.000 0.917 461 Q CA 0.224 56.022 55.803 -0.008 0.000 0.939 461 Q CB 0.468 29.205 28.738 -0.003 0.000 1.063 461 Q HN 0.453 nan 8.270 nan 0.000 0.516 462 G N 2.525 111.355 108.800 0.050 0.000 2.221 462 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.265 462 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.265 462 G C -0.075 174.918 174.900 0.154 0.000 1.041 462 G CA 0.380 45.566 45.100 0.143 0.000 0.807 462 G HN 0.278 nan 8.290 nan 0.000 0.502 463 R N 0.891 121.478 120.500 0.145 0.000 2.410 463 R HA 0.475 4.814 4.340 -0.002 0.000 0.288 463 R C -1.889 174.527 176.300 0.193 0.000 1.051 463 R CA -1.634 54.539 56.100 0.123 0.000 1.021 463 R CB 1.011 31.357 30.300 0.077 0.000 1.032 463 R HN 0.149 nan 8.270 nan 0.000 0.481 464 P HA 0.010 nan 4.420 nan 0.000 0.271 464 P C 0.194 177.559 177.300 0.107 0.000 1.216 464 P CA -0.031 63.120 63.100 0.086 0.000 0.776 464 P CB 0.987 32.706 31.700 0.032 0.000 0.881 465 L N 1.578 122.861 121.223 0.099 0.000 2.062 465 L HA 0.083 4.422 4.340 -0.002 0.000 0.202 465 L C 1.400 178.300 176.870 0.050 0.000 1.079 465 L CA 0.892 55.795 54.840 0.104 0.000 0.755 465 L CB -0.512 41.620 42.059 0.123 0.000 0.913 465 L HN 0.282 nan 8.230 nan 0.000 0.445 466 L N -0.400 120.834 121.223 0.019 0.000 2.448 466 L HA 0.233 4.572 4.340 -0.002 0.000 0.258 466 L C -0.364 176.509 176.870 0.005 0.000 1.104 466 L CA -0.407 54.439 54.840 0.010 0.000 0.800 466 L CB 0.483 42.540 42.059 -0.003 0.000 1.241 466 L HN 0.162 nan 8.230 nan 0.000 0.472 467 N N -0.633 118.070 118.700 0.005 0.000 2.400 467 N HA 0.299 5.038 4.740 -0.002 0.000 0.288 467 N C -0.844 174.664 175.510 -0.003 0.000 1.024 467 N CA -0.459 52.593 53.050 0.003 0.000 0.894 467 N CB 1.684 40.175 38.487 0.007 0.000 1.173 467 N HN 0.531 nan 8.380 nan 0.000 0.487 468 S N 0.000 115.697 115.700 -0.005 0.000 2.498 468 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 468 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 468 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 468 S HN 0.000 nan 8.310 nan 0.000 0.517