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 1xm6_1_A DATA FIRST_RESID 163 DATA SEQUENCE EDHLAKELED LNKWGLNIFN VAGYSHNRPL TXIMYAIFQE RDLLKTFRIS DATA SEQUENCE SDTFITYMMT LEDHYHSDVA YHNSLHAADV AQSTHVLLST PALDAVFTDL DATA SEQUENCE EILAAIFAAA IHDVDHPGVS NQFLINTNSE LALMYNDESV LENHHLAVGF DATA SEQUENCE KLLQEEHXDI FMNLTKKQRQ TLRKMVIDMV LATDMSKHMS LLADLKTMVE DATA SEQUENCE TKKVTSSGVL LLDNYTDRIQ VLRNMVHCAD LSNPTKSLEL YRQWTDRIME DATA SEQUENCE EFFQQGDKER ERGMEISPMX DKHTASVEKS QVGFIDYIVH PLWETWADLV DATA SEQUENCE QPDAQDILDT LEDNRNWYQS MIPXXXXXXX XXXXXXCQGL MEKFQFELTL DATA SEQUENCE D 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 163 E HA 0.000 nan 4.350 nan 0.000 0.291 163 E C 0.000 176.536 176.600 -0.107 0.000 1.382 163 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 163 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 164 D N 0.010 120.300 120.400 -0.182 0.000 2.097 164 D HA -0.217 4.423 4.640 0.000 0.000 0.195 164 D C 1.578 177.674 176.300 -0.339 0.000 0.989 164 D CA 1.994 55.835 54.000 -0.265 0.000 0.827 164 D CB -0.661 39.929 40.800 -0.350 0.000 0.966 164 D HN 0.414 nan 8.370 nan 0.000 0.456 165 H N -0.469 118.379 119.070 -0.369 0.000 2.389 165 H HA 0.031 4.587 4.556 -0.001 0.000 0.299 165 H C 2.191 177.273 175.328 -0.410 0.000 1.081 165 H CA 0.892 56.616 56.048 -0.539 0.000 1.345 165 H CB -0.230 28.815 29.762 -1.194 0.000 1.393 165 H HN 0.159 nan 8.280 nan 0.000 0.520 166 L N 1.157 122.242 121.223 -0.229 0.000 2.017 166 L HA -0.057 4.284 4.340 0.000 0.000 0.208 166 L C 2.531 179.418 176.870 0.028 0.000 1.073 166 L CA 1.897 56.750 54.840 0.021 0.000 0.745 166 L CB -0.902 41.204 42.059 0.080 0.000 0.894 166 L HN 0.141 nan 8.230 nan 0.000 0.432 167 A N -0.690 122.121 122.820 -0.015 0.000 1.972 167 A HA -0.260 4.060 4.320 0.000 0.000 0.219 167 A C 2.425 180.008 177.584 -0.000 0.000 1.169 167 A CA 1.917 53.952 52.037 -0.003 0.000 0.635 167 A CB -0.598 18.389 19.000 -0.022 0.000 0.810 167 A HN 0.533 nan 8.150 nan 0.000 0.446 168 K N -0.390 119.999 120.400 -0.018 0.000 2.057 168 K HA -0.180 4.140 4.320 0.000 0.000 0.206 168 K C 1.997 178.622 176.600 0.042 0.000 1.050 168 K CA 1.660 57.948 56.287 0.003 0.000 0.935 168 K CB -0.115 32.380 32.500 -0.008 0.000 0.715 168 K HN 0.341 nan 8.250 nan 0.000 0.439 169 E N 0.779 121.020 120.200 0.069 0.000 2.106 169 E HA -0.089 4.261 4.350 0.000 0.000 0.192 169 E C 1.636 178.284 176.600 0.079 0.000 0.984 169 E CA 1.095 57.552 56.400 0.095 0.000 0.806 169 E CB -0.117 29.675 29.700 0.152 0.000 0.750 169 E HN 0.366 nan 8.360 nan 0.000 0.458 170 L N 0.651 121.917 121.223 0.071 0.000 2.551 170 L HA -0.041 4.300 4.340 0.000 0.000 0.228 170 L C 1.898 178.803 176.870 0.058 0.000 1.153 170 L CA 0.632 55.511 54.840 0.064 0.000 0.851 170 L CB -0.287 41.807 42.059 0.059 0.000 0.959 170 L HN 0.181 nan 8.230 nan 0.000 0.451 171 E N 0.068 120.299 120.200 0.051 0.000 2.204 171 E HA -0.181 4.170 4.350 0.000 0.000 0.195 171 E C 0.544 177.181 176.600 0.062 0.000 0.990 171 E CA 0.776 57.205 56.400 0.048 0.000 0.821 171 E CB 0.079 29.801 29.700 0.037 0.000 0.750 171 E HN 0.453 nan 8.360 nan 0.000 0.477 172 D N 0.415 120.857 120.400 0.070 0.000 2.370 172 D HA -0.002 4.638 4.640 0.000 0.000 0.230 172 D C 1.369 177.732 176.300 0.105 0.000 1.143 172 D CA -0.038 54.011 54.000 0.083 0.000 0.834 172 D CB 0.315 41.162 40.800 0.077 0.000 0.944 172 D HN 0.076 nan 8.370 nan 0.000 0.504 173 L N 0.949 122.239 121.223 0.112 0.000 2.079 173 L HA -0.154 4.187 4.340 0.000 0.000 0.210 173 L C 1.105 178.123 176.870 0.247 0.000 1.081 173 L CA 1.672 56.602 54.840 0.151 0.000 0.752 173 L CB -0.234 41.898 42.059 0.123 0.000 0.896 173 L HN -0.065 nan 8.230 nan 0.000 0.433 174 N N -0.236 118.588 118.700 0.208 0.000 2.314 174 N HA 0.069 4.809 4.740 0.000 0.000 0.200 174 N C -0.374 175.211 175.510 0.125 0.000 1.135 174 N CA 0.319 53.464 53.050 0.159 0.000 0.835 174 N CB 0.108 38.663 38.487 0.114 0.000 0.989 174 N HN 0.465 nan 8.380 nan 0.000 0.478 175 K N -1.090 119.404 120.400 0.157 0.000 2.267 175 K HA 0.183 4.503 4.320 0.000 0.000 0.246 175 K C 0.180 176.929 176.600 0.248 0.000 0.954 175 K CA -0.811 55.586 56.287 0.183 0.000 0.824 175 K CB 1.980 34.564 32.500 0.140 0.000 1.167 175 K HN 0.015 nan 8.250 nan 0.000 0.431 176 W N 1.675 122.993 121.300 0.031 0.000 2.425 176 W HA -0.070 4.590 4.660 -0.001 0.000 0.277 176 W C 1.010 177.549 176.519 0.034 0.000 1.231 176 W CA 1.475 58.834 57.345 0.023 0.000 1.248 176 W CB 0.364 29.821 29.460 -0.005 0.000 1.117 176 W HN 0.887 nan 8.180 nan 0.000 0.568 177 G N 0.909 109.811 108.800 0.171 0.000 3.026 177 G HA2 -0.024 3.936 3.960 0.000 0.000 0.208 177 G HA3 -0.024 3.936 3.960 0.000 0.000 0.208 177 G C 0.353 175.281 174.900 0.047 0.000 1.169 177 G CA -0.465 44.685 45.100 0.083 0.000 0.788 177 G HN 0.098 nan 8.290 nan 0.000 0.533 178 L N 0.689 121.936 121.223 0.040 0.000 2.514 178 L HA 0.157 4.498 4.340 0.000 0.000 0.280 178 L C -0.106 176.779 176.870 0.025 0.000 1.223 178 L CA -0.225 54.638 54.840 0.039 0.000 0.864 178 L CB 0.639 42.724 42.059 0.043 0.000 1.118 178 L HN 0.006 nan 8.230 nan 0.000 0.494 179 N N 4.519 123.247 118.700 0.046 0.000 2.609 179 N HA 0.076 4.816 4.740 0.000 0.000 0.234 179 N C 0.578 176.107 175.510 0.033 0.000 1.001 179 N CA -0.303 52.786 53.050 0.065 0.000 0.926 179 N CB 0.910 39.443 38.487 0.077 0.000 1.130 179 N HN 0.748 nan 8.380 nan 0.000 0.510 180 I N 3.296 123.843 120.570 -0.039 0.000 2.493 180 I HA -0.055 4.115 4.170 0.000 0.000 0.254 180 I C 1.112 177.079 176.117 -0.249 0.000 1.160 180 I CA 1.069 62.281 61.300 -0.146 0.000 1.445 180 I CB -0.168 37.726 38.000 -0.178 0.000 1.086 180 I HN 0.408 nan 8.210 nan 0.000 0.433 181 F N 0.498 120.351 119.950 -0.161 0.000 2.134 181 F HA -0.212 4.315 4.527 0.000 0.000 0.299 181 F C 2.322 177.987 175.800 -0.226 0.000 1.097 181 F CA 1.330 59.191 58.000 -0.233 0.000 1.264 181 F CB -1.043 37.775 39.000 -0.304 0.000 1.001 181 F HN 0.133 nan 8.300 nan 0.000 0.479 182 N N 0.370 119.068 118.700 -0.003 0.000 2.120 182 N HA -0.132 4.609 4.740 0.000 0.000 0.188 182 N C 2.113 177.544 175.510 -0.132 0.000 1.024 182 N CA 1.226 54.209 53.050 -0.112 0.000 0.852 182 N CB -0.812 37.718 38.487 0.072 0.000 1.003 182 N HN 0.090 nan 8.380 nan 0.000 0.424 183 V N 1.515 121.423 119.914 -0.009 0.000 2.295 183 V HA -0.210 3.911 4.120 0.000 0.000 0.246 183 V C 2.405 178.475 176.094 -0.040 0.000 1.049 183 V CA 1.809 64.132 62.300 0.039 0.000 1.024 183 V CB -1.055 30.783 31.823 0.024 0.000 0.648 183 V HN 0.303 nan 8.190 nan 0.000 0.447 184 A N 0.628 123.380 122.820 -0.112 0.000 1.908 184 A HA -0.160 4.160 4.320 0.000 0.000 0.218 184 A C 2.430 179.911 177.584 -0.172 0.000 1.181 184 A CA 2.115 54.075 52.037 -0.128 0.000 0.627 184 A CB -1.321 17.589 19.000 -0.151 0.000 0.818 184 A HN 0.552 nan 8.150 nan 0.000 0.445 185 G N -2.060 106.558 108.800 -0.304 0.000 2.432 185 G HA2 -0.148 3.812 3.960 0.000 0.000 0.219 185 G HA3 -0.148 3.812 3.960 0.000 0.000 0.219 185 G C 1.112 175.747 174.900 -0.442 0.000 1.135 185 G CA 1.161 45.992 45.100 -0.449 0.000 0.767 185 G HN 0.590 nan 8.290 nan 0.000 0.550 186 Y N 0.542 120.793 120.300 -0.083 0.000 2.485 186 Y HA 0.284 4.834 4.550 0.000 0.000 0.260 186 Y C 1.728 177.572 175.900 -0.094 0.000 1.173 186 Y CA -0.361 57.686 58.100 -0.087 0.000 1.252 186 Y CB 0.237 38.690 38.460 -0.011 0.000 1.123 186 Y HN 0.219 nan 8.280 nan 0.000 0.524 187 S N -1.773 113.935 115.700 0.012 0.000 2.843 187 S HA 0.162 4.633 4.470 0.000 0.000 0.249 187 S C -0.348 174.322 174.600 0.117 0.000 1.047 187 S CA -0.402 57.847 58.200 0.081 0.000 1.042 187 S CB -0.799 62.452 63.200 0.084 0.000 0.936 187 S HN 0.479 nan 8.310 nan 0.000 0.531 188 H N 1.648 120.725 119.070 0.012 0.000 2.770 188 H HA -0.156 4.401 4.556 0.001 0.000 0.309 188 H C 0.439 175.752 175.328 -0.024 0.000 1.206 188 H CA 0.827 56.872 56.048 -0.005 0.000 1.147 188 H CB -1.936 27.826 29.762 0.000 0.000 1.422 188 H HN 0.686 nan 8.280 nan 0.000 0.420 189 N N -0.130 118.577 118.700 0.012 0.000 2.721 189 N HA -0.200 4.540 4.740 0.000 0.000 0.249 189 N C -0.240 175.262 175.510 -0.013 0.000 1.072 189 N CA 1.255 54.295 53.050 -0.017 0.000 0.710 189 N CB -0.404 38.074 38.487 -0.015 0.000 0.993 189 N HN 0.604 nan 8.380 nan 0.000 0.547 190 R N -0.241 120.259 120.500 0.000 0.000 3.026 190 R HA 0.194 4.534 4.340 0.000 0.000 0.317 190 R C -1.632 174.648 176.300 -0.033 0.000 1.278 190 R CA -1.166 54.922 56.100 -0.019 0.000 1.407 190 R CB 0.846 31.145 30.300 -0.002 0.000 1.368 190 R HN 0.257 nan 8.270 nan 0.000 0.612 191 P HA -0.173 nan 4.420 nan 0.000 0.218 191 P C 1.222 178.476 177.300 -0.076 0.000 1.149 191 P CA 0.722 63.778 63.100 -0.072 0.000 0.817 191 P CB 0.418 32.046 31.700 -0.121 0.000 0.785 192 L N -0.084 121.070 121.223 -0.117 0.000 2.044 192 L HA 0.030 4.370 4.340 0.000 0.000 0.205 192 L C 1.116 177.943 176.870 -0.072 0.000 1.075 192 L CA 1.687 56.451 54.840 -0.127 0.000 0.747 192 L CB -1.703 40.232 42.059 -0.207 0.000 0.903 192 L HN -0.117 nan 8.230 nan 0.000 0.435 196 M N -0.356 119.340 119.600 0.159 0.000 2.254 196 M HA -0.057 4.424 4.480 0.000 0.000 0.265 196 M C 2.139 178.701 176.300 0.436 0.000 1.066 196 M CA 1.766 57.228 55.300 0.270 0.000 1.123 196 M CB -0.992 31.697 32.600 0.148 0.000 1.388 196 M HN 0.398 nan 8.290 nan 0.000 0.425 197 Y N 1.183 121.652 120.300 0.281 0.000 2.200 197 Y HA -0.054 4.496 4.550 0.000 0.000 0.290 197 Y C 2.411 178.388 175.900 0.128 0.000 1.137 197 Y CA 1.430 59.686 58.100 0.260 0.000 1.163 197 Y CB -0.500 38.095 38.460 0.225 0.000 0.988 197 Y HN 0.187 nan 8.280 nan 0.000 0.518 198 A N 0.111 122.996 122.820 0.109 0.000 1.902 198 A HA -0.152 4.169 4.320 0.000 0.000 0.217 198 A C 2.327 179.880 177.584 -0.051 0.000 1.181 198 A CA 1.898 53.925 52.037 -0.017 0.000 0.623 198 A CB -1.059 17.957 19.000 0.026 0.000 0.818 198 A HN 0.502 nan 8.150 nan 0.000 0.443 199 I N -1.918 118.644 120.570 -0.012 0.000 2.202 199 I HA -0.219 3.952 4.170 0.000 0.000 0.242 199 I C 2.220 178.338 176.117 0.002 0.000 1.091 199 I CA 1.243 62.458 61.300 -0.142 0.000 1.368 199 I CB -0.348 37.588 38.000 -0.107 0.000 1.058 199 I HN 0.269 nan 8.210 nan 0.000 0.410 200 F N 1.026 120.906 119.950 -0.118 0.000 2.171 200 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 200 F C 2.694 178.373 175.800 -0.201 0.000 1.090 200 F CA 1.352 59.254 58.000 -0.163 0.000 1.293 200 F CB -0.694 38.088 39.000 -0.364 0.000 1.013 200 F HN 0.101 nan 8.300 nan 0.000 0.486 201 Q N -0.408 119.332 119.800 -0.100 0.000 2.079 201 Q HA -0.238 4.102 4.340 0.000 0.000 0.200 201 Q C 2.151 178.092 176.000 -0.099 0.000 0.974 201 Q CA 1.660 57.360 55.803 -0.173 0.000 0.840 201 Q CB -0.285 28.267 28.738 -0.310 0.000 0.898 201 Q HN 0.328 nan 8.270 nan 0.000 0.430 202 E N 1.190 121.345 120.200 -0.076 0.000 2.110 202 E HA -0.165 4.185 4.350 0.000 0.000 0.193 202 E C 1.336 177.935 176.600 -0.002 0.000 0.988 202 E CA 1.344 57.729 56.400 -0.025 0.000 0.804 202 E CB 0.074 29.773 29.700 -0.002 0.000 0.745 202 E HN 0.146 nan 8.360 nan 0.000 0.458 203 R N -0.101 120.384 120.500 -0.025 0.000 2.317 203 R HA 0.112 4.452 4.340 0.000 0.000 0.208 203 R C -0.086 176.182 176.300 -0.053 0.000 0.914 203 R CA 0.677 56.766 56.100 -0.019 0.000 1.060 203 R CB 0.090 30.370 30.300 -0.033 0.000 1.015 203 R HN 0.171 nan 8.270 nan 0.000 0.498 204 D N -0.378 119.984 120.400 -0.064 0.000 2.945 204 D HA -0.179 4.461 4.640 0.000 0.000 0.225 204 D C 0.549 176.807 176.300 -0.071 0.000 1.158 204 D CA 0.400 54.361 54.000 -0.065 0.000 0.805 204 D CB -0.921 39.844 40.800 -0.058 0.000 1.098 204 D HN 0.224 nan 8.370 nan 0.000 0.426 205 L N -0.404 120.768 121.223 -0.085 0.000 2.141 205 L HA -0.101 4.239 4.340 0.000 0.000 0.209 205 L C 2.354 179.295 176.870 0.117 0.000 1.094 205 L CA 0.802 55.629 54.840 -0.023 0.000 0.763 205 L CB -0.245 41.610 42.059 -0.341 0.000 0.908 205 L HN 0.306 nan 8.230 nan 0.000 0.437 206 L N -0.627 120.638 121.223 0.070 0.000 2.046 206 L HA -0.208 4.133 4.340 0.000 0.000 0.208 206 L C 2.700 179.603 176.870 0.054 0.000 1.077 206 L CA 1.272 56.156 54.840 0.073 0.000 0.747 206 L CB -0.580 41.474 42.059 -0.008 0.000 0.896 206 L HN 0.220 nan 8.230 nan 0.000 0.432 207 K N -0.304 120.096 120.400 0.001 0.000 2.001 207 K HA -0.104 4.216 4.320 0.000 0.000 0.208 207 K C 2.132 178.693 176.600 -0.066 0.000 1.048 207 K CA 1.835 58.108 56.287 -0.024 0.000 0.932 207 K CB -0.559 31.915 32.500 -0.043 0.000 0.715 207 K HN 0.254 nan 8.250 nan 0.000 0.437 208 T N 0.996 115.463 114.554 -0.145 0.000 2.699 208 T HA -0.141 4.209 4.350 0.000 0.000 0.268 208 T C 1.185 175.606 174.700 -0.464 0.000 1.036 208 T CA 1.441 63.321 62.100 -0.367 0.000 1.147 208 T CB -0.184 68.348 68.868 -0.561 0.000 0.862 208 T HN 0.081 nan 8.240 nan 0.000 0.446 209 F N 0.801 120.767 119.950 0.027 0.000 2.684 209 F HA 0.421 4.948 4.527 0.000 0.000 0.298 209 F C 0.745 176.582 175.800 0.062 0.000 1.120 209 F CA -0.881 57.153 58.000 0.056 0.000 1.332 209 F CB -0.399 38.658 39.000 0.096 0.000 0.986 209 F HN -0.107 nan 8.300 nan 0.000 0.524 210 R N 0.929 121.514 120.500 0.142 0.000 3.184 210 R HA -0.206 4.134 4.340 0.000 0.000 0.242 210 R C -0.616 175.759 176.300 0.125 0.000 0.907 210 R CA 0.365 56.529 56.100 0.106 0.000 0.618 210 R CB -2.227 28.123 30.300 0.083 0.000 1.016 210 R HN 0.339 nan 8.270 nan 0.000 0.469 211 I N 1.152 121.807 120.570 0.141 0.000 2.304 211 I HA 0.067 4.237 4.170 0.000 0.000 0.291 211 I C 1.161 177.333 176.117 0.093 0.000 1.018 211 I CA -0.404 60.969 61.300 0.123 0.000 1.260 211 I CB 1.498 39.590 38.000 0.153 0.000 1.390 211 I HN 0.231 nan 8.210 nan 0.000 0.475 212 S N 4.037 119.787 115.700 0.082 0.000 2.562 212 S HA 0.102 4.573 4.470 0.000 0.000 0.281 212 S C 1.097 175.760 174.600 0.105 0.000 1.333 212 S CA -0.476 57.770 58.200 0.077 0.000 1.052 212 S CB 1.422 64.657 63.200 0.058 0.000 0.884 212 S HN 0.633 nan 8.310 nan 0.000 0.506 213 S N 2.484 118.250 115.700 0.111 0.000 2.368 213 S HA -0.108 4.362 4.470 0.000 0.000 0.225 213 S C 1.370 176.028 174.600 0.096 0.000 1.030 213 S CA 1.433 59.729 58.200 0.159 0.000 0.999 213 S CB -0.585 62.725 63.200 0.184 0.000 0.844 213 S HN 0.846 nan 8.310 nan 0.000 0.459 214 D N 1.217 121.639 120.400 0.037 0.000 2.092 214 D HA -0.073 4.567 4.640 0.000 0.000 0.193 214 D C 2.119 178.383 176.300 -0.059 0.000 0.994 214 D CA 1.397 55.382 54.000 -0.026 0.000 0.828 214 D CB -0.897 39.889 40.800 -0.024 0.000 0.963 214 D HN 0.306 nan 8.370 nan 0.000 0.450 215 T N 0.553 115.088 114.554 -0.031 0.000 2.720 215 T HA -0.168 4.182 4.350 0.000 0.000 0.268 215 T C 1.724 176.421 174.700 -0.005 0.000 1.037 215 T CA 0.779 62.846 62.100 -0.056 0.000 1.144 215 T CB -0.456 68.404 68.868 -0.013 0.000 0.864 215 T HN 0.130 nan 8.240 nan 0.000 0.444 216 F N 1.537 121.430 119.950 -0.096 0.000 2.146 216 F HA -0.023 4.504 4.527 0.000 0.000 0.298 216 F C 1.945 177.684 175.800 -0.101 0.000 1.096 216 F CA 0.903 58.839 58.000 -0.106 0.000 1.275 216 F CB -0.248 38.704 39.000 -0.080 0.000 1.008 216 F HN 0.011 nan 8.300 nan 0.000 0.480 217 I N 0.100 120.628 120.570 -0.070 0.000 2.252 217 I HA -0.237 3.933 4.170 0.000 0.000 0.245 217 I C 2.272 178.258 176.117 -0.218 0.000 1.102 217 I CA 1.593 62.764 61.300 -0.215 0.000 1.385 217 I CB -1.761 36.112 38.000 -0.212 0.000 1.064 217 I HN 0.176 nan 8.210 nan 0.000 0.414 218 T N 0.369 114.817 114.554 -0.178 0.000 2.708 218 T HA -0.249 4.101 4.350 0.000 0.000 0.266 218 T C 1.871 176.467 174.700 -0.174 0.000 1.037 218 T CA 1.551 63.544 62.100 -0.178 0.000 1.146 218 T CB -0.596 68.126 68.868 -0.243 0.000 0.865 218 T HN 0.315 nan 8.240 nan 0.000 0.435 219 Y N 1.396 121.537 120.300 -0.265 0.000 2.114 219 Y HA -0.169 4.381 4.550 0.000 0.000 0.284 219 Y C 2.333 178.058 175.900 -0.292 0.000 1.143 219 Y CA 1.374 59.316 58.100 -0.263 0.000 1.135 219 Y CB -0.261 38.018 38.460 -0.300 0.000 0.980 219 Y HN 0.016 nan 8.280 nan 0.000 0.499 220 M N -0.410 119.012 119.600 -0.297 0.000 2.175 220 M HA -0.227 4.253 4.480 0.000 0.000 0.264 220 M C 2.229 178.366 176.300 -0.271 0.000 1.063 220 M CA 1.631 56.725 55.300 -0.342 0.000 1.119 220 M CB -1.056 31.231 32.600 -0.522 0.000 1.377 220 M HN 0.469 nan 8.290 nan 0.000 0.415 221 M N -0.865 118.595 119.600 -0.233 0.000 2.132 221 M HA -0.158 4.323 4.480 0.000 0.000 0.263 221 M C 2.007 178.233 176.300 -0.124 0.000 1.065 221 M CA 1.539 56.747 55.300 -0.152 0.000 1.122 221 M CB -0.562 31.960 32.600 -0.129 0.000 1.365 221 M HN 0.241 nan 8.290 nan 0.000 0.411 222 T N 1.089 115.539 114.554 -0.174 0.000 2.777 222 T HA -0.137 4.213 4.350 0.000 0.000 0.266 222 T C 1.672 176.338 174.700 -0.057 0.000 1.040 222 T CA 1.141 63.179 62.100 -0.103 0.000 1.141 222 T CB -0.322 68.436 68.868 -0.183 0.000 0.868 222 T HN 0.240 nan 8.240 nan 0.000 0.444 223 L N 1.402 122.430 121.223 -0.324 0.000 2.012 223 L HA -0.077 4.263 4.340 0.000 0.000 0.210 223 L C 2.496 179.391 176.870 0.043 0.000 1.073 223 L CA 2.046 56.723 54.840 -0.272 0.000 0.748 223 L CB -0.603 41.218 42.059 -0.397 0.000 0.891 223 L HN 0.270 nan 8.230 nan 0.000 0.431 224 E N -0.798 119.414 120.200 0.020 0.000 2.085 224 E HA -0.312 4.038 4.350 0.000 0.000 0.194 224 E C 1.775 178.464 176.600 0.148 0.000 0.994 224 E CA 1.649 58.106 56.400 0.095 0.000 0.801 224 E CB -0.217 29.464 29.700 -0.033 0.000 0.743 224 E HN 0.597 nan 8.360 nan 0.000 0.453 225 D N -1.267 119.183 120.400 0.084 0.000 2.310 225 D HA -0.107 4.533 4.640 0.000 0.000 0.212 225 D C 0.974 177.281 176.300 0.012 0.000 0.965 225 D CA 0.767 54.789 54.000 0.038 0.000 0.879 225 D CB 0.046 40.832 40.800 -0.023 0.000 0.921 225 D HN 0.320 nan 8.370 nan 0.000 0.510 226 H N -1.905 117.178 119.070 0.021 0.000 2.548 226 H HA 0.163 4.719 4.556 0.000 0.000 0.265 226 H C -0.281 175.041 175.328 -0.009 0.000 0.969 226 H CA 0.139 56.184 56.048 -0.005 0.000 1.155 226 H CB 0.019 29.714 29.762 -0.112 0.000 1.394 226 H HN 0.133 nan 8.280 nan 0.000 0.570 227 Y N 0.582 120.942 120.300 0.100 0.000 2.304 227 Y HA 0.104 4.655 4.550 0.001 0.000 0.327 227 Y C 0.550 176.565 175.900 0.192 0.000 1.209 227 Y CA -0.172 57.963 58.100 0.058 0.000 1.299 227 Y CB 0.509 38.958 38.460 -0.019 0.000 1.249 227 Y HN 0.228 nan 8.280 nan 0.000 0.519 228 H N 0.785 119.956 119.070 0.168 0.000 2.604 228 H HA 0.109 4.665 4.556 0.000 0.000 0.306 228 H C 0.767 176.153 175.328 0.096 0.000 1.075 228 H CA -0.030 56.080 56.048 0.103 0.000 1.357 228 H CB 1.146 30.969 29.762 0.102 0.000 1.426 228 H HN 0.794 nan 8.280 nan 0.000 0.470 229 S N 1.712 117.512 115.700 0.167 0.000 2.453 229 S HA -0.177 4.293 4.470 0.000 0.000 0.231 229 S C 1.247 175.897 174.600 0.083 0.000 1.005 229 S CA 1.009 59.265 58.200 0.095 0.000 0.949 229 S CB -0.011 63.217 63.200 0.048 0.000 0.774 229 S HN 0.757 nan 8.310 nan 0.000 0.510 230 D N 1.016 121.474 120.400 0.097 0.000 2.328 230 D HA 0.122 4.762 4.640 0.000 0.000 0.226 230 D C 0.083 176.448 176.300 0.110 0.000 1.066 230 D CA -0.226 53.822 54.000 0.079 0.000 0.861 230 D CB -0.282 40.548 40.800 0.051 0.000 0.912 230 D HN 0.299 nan 8.370 nan 0.000 0.521 231 V N 1.076 121.081 119.914 0.152 0.000 2.407 231 V HA 0.458 4.579 4.120 0.000 0.000 0.278 231 V C 1.414 177.575 176.094 0.113 0.000 1.037 231 V CA -0.216 62.180 62.300 0.160 0.000 0.900 231 V CB 1.175 33.131 31.823 0.221 0.000 0.983 231 V HN 0.230 nan 8.190 nan 0.000 0.459 232 A N 4.272 127.149 122.820 0.096 0.000 1.930 232 A HA -0.150 4.170 4.320 0.000 0.000 0.217 232 A C 1.754 179.384 177.584 0.076 0.000 1.175 232 A CA 1.802 53.881 52.037 0.070 0.000 0.627 232 A CB -0.288 18.744 19.000 0.052 0.000 0.815 232 A HN 0.930 nan 8.150 nan 0.000 0.443 233 Y N -1.176 119.069 120.300 -0.091 0.000 2.447 233 Y HA 0.193 4.744 4.550 0.000 0.000 0.286 233 Y C 1.087 176.817 175.900 -0.283 0.000 1.153 233 Y CA 0.595 58.567 58.100 -0.214 0.000 1.241 233 Y CB 0.218 38.407 38.460 -0.452 0.000 1.284 233 Y HN 0.362 nan 8.280 nan 0.000 0.520 234 H N 1.986 121.077 119.070 0.034 0.000 3.332 234 H HA 0.142 4.698 4.556 0.001 0.000 0.235 234 H C -0.627 174.726 175.328 0.041 0.000 1.633 234 H CA -0.130 55.865 56.048 -0.089 0.000 1.288 234 H CB -1.029 28.442 29.762 -0.485 0.000 1.547 234 H HN 0.418 nan 8.280 nan 0.000 0.622 235 N N -1.576 117.165 118.700 0.068 0.000 2.725 235 N HA 0.058 4.798 4.740 0.000 0.000 0.312 235 N C 1.282 176.699 175.510 -0.155 0.000 1.295 235 N CA -0.286 52.817 53.050 0.087 0.000 0.914 235 N CB 0.427 38.940 38.487 0.043 0.000 1.177 235 N HN 0.043 nan 8.380 nan 0.000 0.601 236 S N -1.005 114.527 115.700 -0.280 0.000 2.442 236 S HA -0.131 4.339 4.470 0.000 0.000 0.236 236 S C 1.524 175.862 174.600 -0.437 0.000 1.007 236 S CA 0.448 58.264 58.200 -0.641 0.000 0.965 236 S CB -0.560 62.413 63.200 -0.377 0.000 0.773 236 S HN 0.489 nan 8.310 nan 0.000 0.504 237 L N 1.563 122.632 121.223 -0.257 0.000 2.093 237 L HA 0.016 4.357 4.340 0.000 0.000 0.208 237 L C 2.444 179.222 176.870 -0.152 0.000 1.085 237 L CA 2.198 56.918 54.840 -0.200 0.000 0.755 237 L CB -0.946 40.998 42.059 -0.192 0.000 0.904 237 L HN 0.559 nan 8.230 nan 0.000 0.435 238 H N -0.614 118.269 119.070 -0.311 0.000 2.357 238 H HA -0.035 4.521 4.556 0.000 0.000 0.301 238 H C 2.032 177.163 175.328 -0.329 0.000 1.082 238 H CA 1.616 57.384 56.048 -0.466 0.000 1.342 238 H CB -0.110 29.264 29.762 -0.647 0.000 1.389 238 H HN 0.360 nan 8.280 nan 0.000 0.511 239 A N 1.043 123.531 122.820 -0.554 0.000 1.902 239 A HA -0.057 4.263 4.320 0.000 0.000 0.217 239 A C 2.656 180.036 177.584 -0.341 0.000 1.181 239 A CA 1.806 53.538 52.037 -0.509 0.000 0.623 239 A CB -1.416 17.126 19.000 -0.763 0.000 0.818 239 A HN 0.634 nan 8.150 nan 0.000 0.443 240 A N -0.038 122.590 122.820 -0.320 0.000 1.908 240 A HA -0.223 4.098 4.320 0.000 0.000 0.218 240 A C 1.855 179.336 177.584 -0.170 0.000 1.181 240 A CA 2.279 54.196 52.037 -0.200 0.000 0.627 240 A CB -0.719 18.173 19.000 -0.179 0.000 0.818 240 A HN 0.562 nan 8.150 nan 0.000 0.445 241 D N -0.514 119.753 120.400 -0.222 0.000 2.097 241 D HA -0.119 4.521 4.640 0.000 0.000 0.195 241 D C 1.797 177.946 176.300 -0.252 0.000 0.989 241 D CA 1.639 55.505 54.000 -0.224 0.000 0.827 241 D CB -0.132 40.492 40.800 -0.293 0.000 0.966 241 D HN 0.148 nan 8.370 nan 0.000 0.456 242 V N 0.735 120.459 119.914 -0.317 0.000 2.358 242 V HA -0.172 3.948 4.120 0.000 0.000 0.246 242 V C 2.585 178.611 176.094 -0.114 0.000 1.047 242 V CA 1.696 63.849 62.300 -0.244 0.000 1.035 242 V CB -0.953 30.689 31.823 -0.302 0.000 0.658 242 V HN 0.335 nan 8.190 nan 0.000 0.452 243 A N -0.769 122.006 122.820 -0.075 0.000 1.902 243 A HA -0.269 4.051 4.320 0.000 0.000 0.217 243 A C 2.274 179.900 177.584 0.070 0.000 1.181 243 A CA 1.938 53.987 52.037 0.020 0.000 0.623 243 A CB -0.507 18.514 19.000 0.035 0.000 0.818 243 A HN 0.507 nan 8.150 nan 0.000 0.443 244 Q N 0.061 119.879 119.800 0.030 0.000 2.123 244 Q HA -0.095 4.246 4.340 0.000 0.000 0.199 244 Q C 2.163 178.234 176.000 0.119 0.000 0.966 244 Q CA 1.747 57.608 55.803 0.097 0.000 0.845 244 Q CB -0.178 28.581 28.738 0.035 0.000 0.907 244 Q HN 0.595 nan 8.270 nan 0.000 0.439 245 S N 0.096 115.794 115.700 -0.002 0.000 2.368 245 S HA -0.092 4.378 4.470 0.000 0.000 0.224 245 S C 1.969 176.697 174.600 0.212 0.000 1.029 245 S CA 1.581 59.797 58.200 0.026 0.000 0.988 245 S CB -0.341 62.759 63.200 -0.167 0.000 0.838 245 S HN 0.441 nan 8.310 nan 0.000 0.462 246 T N 0.858 115.483 114.554 0.119 0.000 2.746 246 T HA -0.150 4.200 4.350 0.000 0.000 0.267 246 T C 1.741 176.537 174.700 0.160 0.000 1.039 246 T CA 1.768 63.931 62.100 0.104 0.000 1.142 246 T CB -0.487 68.413 68.868 0.053 0.000 0.866 246 T HN 0.602 nan 8.240 nan 0.000 0.444 247 H N 1.064 120.196 119.070 0.102 0.000 2.353 247 H HA -0.052 4.504 4.556 -0.000 0.000 0.298 247 H C 1.921 177.337 175.328 0.147 0.000 1.103 247 H CA 1.573 57.688 56.048 0.112 0.000 1.293 247 H CB -0.625 29.201 29.762 0.106 0.000 1.372 247 H HN 0.165 nan 8.280 nan 0.000 0.501 248 V N 0.514 120.440 119.914 0.019 0.000 2.453 248 V HA -0.186 3.934 4.120 0.000 0.000 0.247 248 V C 2.720 178.876 176.094 0.104 0.000 1.048 248 V CA 1.610 63.932 62.300 0.036 0.000 1.049 248 V CB -0.565 31.455 31.823 0.329 0.000 0.672 248 V HN 0.392 nan 8.190 nan 0.000 0.457 249 L N -0.697 120.638 121.223 0.187 0.000 2.141 249 L HA -0.142 4.198 4.340 0.000 0.000 0.209 249 L C 2.310 179.303 176.870 0.204 0.000 1.094 249 L CA 1.265 56.218 54.840 0.188 0.000 0.763 249 L CB -0.471 41.661 42.059 0.123 0.000 0.908 249 L HN 0.297 nan 8.230 nan 0.000 0.437 250 L N -1.147 120.162 121.223 0.143 0.000 2.275 250 L HA -0.136 4.204 4.340 0.000 0.000 0.215 250 L C 2.024 178.988 176.870 0.158 0.000 1.119 250 L CA 0.710 55.653 54.840 0.171 0.000 0.790 250 L CB -0.176 41.954 42.059 0.119 0.000 0.919 250 L HN 0.126 nan 8.230 nan 0.000 0.443 251 S N -1.383 114.362 115.700 0.076 0.000 2.557 251 S HA 0.025 4.495 4.470 0.000 0.000 0.223 251 S C 0.767 175.400 174.600 0.055 0.000 0.969 251 S CA -0.082 58.145 58.200 0.045 0.000 0.927 251 S CB -0.148 63.034 63.200 -0.030 0.000 0.806 251 S HN 0.515 nan 8.310 nan 0.000 0.489 252 T N 1.254 115.864 114.554 0.094 0.000 2.928 252 T HA 0.122 4.472 4.350 0.000 0.000 0.305 252 T C -1.877 172.843 174.700 0.034 0.000 1.035 252 T CA -1.080 61.064 62.100 0.072 0.000 1.145 252 T CB 0.591 69.534 68.868 0.125 0.000 0.963 252 T HN -0.077 nan 8.240 nan 0.000 0.545 253 P HA -0.109 nan 4.420 nan 0.000 0.216 253 P C 1.625 178.903 177.300 -0.036 0.000 1.150 253 P CA 1.487 64.579 63.100 -0.014 0.000 0.843 253 P CB -0.236 31.452 31.700 -0.020 0.000 0.787 254 A N -1.216 121.571 122.820 -0.054 0.000 2.125 254 A HA -0.090 4.230 4.320 0.000 0.000 0.219 254 A C 1.804 179.324 177.584 -0.107 0.000 1.156 254 A CA 1.168 53.150 52.037 -0.093 0.000 0.671 254 A CB -1.249 17.669 19.000 -0.137 0.000 0.794 254 A HN 0.202 nan 8.150 nan 0.000 0.459 255 L N -0.604 120.578 121.223 -0.069 0.000 2.769 255 L HA 0.159 4.499 4.340 0.000 0.000 0.240 255 L C -0.018 176.795 176.870 -0.094 0.000 1.163 255 L CA -0.452 54.327 54.840 -0.101 0.000 0.962 255 L CB -0.114 41.967 42.059 0.036 0.000 1.258 255 L HN 0.180 nan 8.230 nan 0.000 0.513 256 D N 1.333 121.698 120.400 -0.058 0.000 2.531 256 D HA 0.184 4.825 4.640 0.000 0.000 0.239 256 D C 1.230 177.489 176.300 -0.068 0.000 1.144 256 D CA 1.092 55.069 54.000 -0.038 0.000 0.869 256 D CB 0.784 41.566 40.800 -0.030 0.000 1.160 256 D HN 0.304 nan 8.370 nan 0.000 0.484 257 A N 2.375 125.171 122.820 -0.042 0.000 2.979 257 A HA -0.236 4.085 4.320 0.000 0.000 0.260 257 A C 1.663 179.185 177.584 -0.104 0.000 1.282 257 A CA 1.141 53.150 52.037 -0.046 0.000 0.971 257 A CB -1.933 17.043 19.000 -0.041 0.000 1.124 257 A HN 0.478 nan 8.150 nan 0.000 0.826 258 V N -1.633 118.146 119.914 -0.225 0.000 2.591 258 V HA 0.100 4.221 4.120 0.000 0.000 0.249 258 V C 1.061 176.897 176.094 -0.430 0.000 1.053 258 V CA 1.778 63.823 62.300 -0.426 0.000 1.068 258 V CB -0.416 30.959 31.823 -0.747 0.000 0.689 258 V HN 0.523 nan 8.190 nan 0.000 0.462 259 F N 0.577 120.542 119.950 0.024 0.000 2.458 259 F HA 0.501 5.028 4.527 -0.000 0.000 0.330 259 F C 0.942 176.769 175.800 0.045 0.000 1.082 259 F CA -1.277 56.745 58.000 0.038 0.000 0.995 259 F CB 0.866 39.894 39.000 0.047 0.000 1.170 259 F HN -0.074 nan 8.300 nan 0.000 0.478 260 T N -2.154 112.561 114.554 0.268 0.000 2.788 260 T HA 0.122 4.472 4.350 0.000 0.000 0.287 260 T C 0.778 175.595 174.700 0.194 0.000 1.007 260 T CA -0.672 61.537 62.100 0.181 0.000 1.005 260 T CB 0.774 69.739 68.868 0.162 0.000 1.012 260 T HN 0.485 nan 8.240 nan 0.000 0.530 261 D N -0.092 120.414 120.400 0.177 0.000 2.149 261 D HA -0.080 4.560 4.640 0.000 0.000 0.198 261 D C 1.906 178.434 176.300 0.380 0.000 0.990 261 D CA 0.720 54.861 54.000 0.236 0.000 0.839 261 D CB -0.272 40.596 40.800 0.113 0.000 0.948 261 D HN 0.391 nan 8.370 nan 0.000 0.460 262 L N 1.298 122.743 121.223 0.369 0.000 2.083 262 L HA -0.141 4.199 4.340 0.000 0.000 0.209 262 L C 1.942 178.832 176.870 0.032 0.000 1.083 262 L CA 1.694 56.621 54.840 0.145 0.000 0.752 262 L CB -0.322 41.799 42.059 0.104 0.000 0.899 262 L HN -0.053 nan 8.230 nan 0.000 0.433 263 E N -0.683 119.570 120.200 0.089 0.000 2.106 263 E HA -0.189 4.161 4.350 0.000 0.000 0.192 263 E C 2.263 178.842 176.600 -0.035 0.000 0.984 263 E CA 1.392 57.810 56.400 0.030 0.000 0.806 263 E CB -0.136 29.617 29.700 0.087 0.000 0.750 263 E HN 0.527 nan 8.360 nan 0.000 0.458 264 I N 0.700 121.289 120.570 0.030 0.000 2.252 264 I HA -0.241 3.929 4.170 0.000 0.000 0.245 264 I C 2.357 178.481 176.117 0.013 0.000 1.102 264 I CA 0.510 61.821 61.300 0.018 0.000 1.385 264 I CB -0.066 37.983 38.000 0.081 0.000 1.064 264 I HN 0.147 nan 8.210 nan 0.000 0.414 265 L N 1.065 122.292 121.223 0.006 0.000 2.046 265 L HA -0.140 4.200 4.340 0.000 0.000 0.208 265 L C 2.519 179.430 176.870 0.067 0.000 1.077 265 L CA 2.152 56.974 54.840 -0.031 0.000 0.747 265 L CB -0.780 41.150 42.059 -0.215 0.000 0.896 265 L HN 0.178 nan 8.230 nan 0.000 0.432 266 A N -0.344 122.477 122.820 0.003 0.000 1.902 266 A HA -0.095 4.225 4.320 0.000 0.000 0.217 266 A C 2.461 180.132 177.584 0.146 0.000 1.181 266 A CA 1.908 53.987 52.037 0.070 0.000 0.623 266 A CB -1.233 17.776 19.000 0.014 0.000 0.818 266 A HN 0.602 nan 8.150 nan 0.000 0.443 267 A N -0.144 122.711 122.820 0.058 0.000 1.902 267 A HA -0.058 4.262 4.320 0.000 0.000 0.217 267 A C 2.121 179.768 177.584 0.104 0.000 1.181 267 A CA 1.542 53.601 52.037 0.037 0.000 0.623 267 A CB -0.589 18.373 19.000 -0.063 0.000 0.818 267 A HN 0.497 nan 8.150 nan 0.000 0.443 268 I N -1.987 118.679 120.570 0.159 0.000 2.252 268 I HA -0.179 3.991 4.170 0.000 0.000 0.245 268 I C 2.328 178.631 176.117 0.310 0.000 1.102 268 I CA 1.298 62.735 61.300 0.229 0.000 1.385 268 I CB -0.326 37.836 38.000 0.269 0.000 1.064 268 I HN 0.424 nan 8.210 nan 0.000 0.414 269 F N 2.027 122.120 119.950 0.238 0.000 2.102 269 F HA -0.228 4.299 4.527 0.000 0.000 0.298 269 F C 2.503 178.394 175.800 0.151 0.000 1.105 269 F CA 1.377 59.517 58.000 0.233 0.000 1.239 269 F CB -0.478 38.687 39.000 0.276 0.000 0.991 269 F HN 0.005 nan 8.300 nan 0.000 0.474 270 A N 0.637 123.535 122.820 0.131 0.000 1.892 270 A HA -0.163 4.157 4.320 0.000 0.000 0.218 270 A C 2.464 180.062 177.584 0.024 0.000 1.188 270 A CA 2.286 54.343 52.037 0.033 0.000 0.631 270 A CB -1.691 17.375 19.000 0.109 0.000 0.822 270 A HN 0.559 nan 8.150 nan 0.000 0.447 271 A N -0.234 122.615 122.820 0.048 0.000 1.883 271 A HA 0.093 4.413 4.320 0.000 0.000 0.217 271 A C 2.546 180.209 177.584 0.133 0.000 1.186 271 A CA 2.438 54.514 52.037 0.064 0.000 0.624 271 A CB -1.140 17.874 19.000 0.022 0.000 0.822 271 A HN 1.183 nan 8.150 nan 0.000 0.444 272 A N 0.384 123.216 122.820 0.019 0.000 1.908 272 A HA -0.092 4.228 4.320 0.000 0.000 0.218 272 A C 2.068 179.628 177.584 -0.040 0.000 1.181 272 A CA 1.674 53.689 52.037 -0.037 0.000 0.627 272 A CB -0.744 18.229 19.000 -0.046 0.000 0.818 272 A HN 1.108 nan 8.150 nan 0.000 0.445 273 I N -3.059 117.407 120.570 -0.174 0.000 3.728 273 I HA 0.023 4.193 4.170 0.000 0.000 0.307 273 I C 1.957 178.016 176.117 -0.096 0.000 1.276 273 I CA 0.855 62.045 61.300 -0.184 0.000 1.285 273 I CB -0.559 37.180 38.000 -0.435 0.000 1.038 273 I HN 0.517 nan 8.210 nan 0.000 0.445 274 H N 0.506 119.554 119.070 -0.037 0.000 2.489 274 H HA -0.085 4.471 4.556 0.000 0.000 0.293 274 H C 0.114 175.416 175.328 -0.044 0.000 1.066 274 H CA 1.337 57.399 56.048 0.023 0.000 1.305 274 H CB -0.126 29.666 29.762 0.049 0.000 1.386 274 H HN 0.410 nan 8.280 nan 0.000 0.551 275 D N 1.294 121.217 120.400 -0.796 0.000 2.599 275 D HA 0.116 4.756 4.640 0.000 0.000 0.249 275 D C -0.089 175.559 176.300 -1.087 0.000 1.313 275 D CA -0.267 53.096 54.000 -1.061 0.000 0.815 275 D CB 0.934 41.519 40.800 -0.360 0.000 1.077 275 D HN 0.114 nan 8.370 nan 0.000 0.492 276 V N 1.484 120.779 119.914 -1.031 0.000 2.673 276 V HA -0.025 4.095 4.120 0.000 0.000 0.303 276 V C 0.712 176.440 176.094 -0.610 0.000 1.046 276 V CA 0.728 62.259 62.300 -1.282 0.000 1.126 276 V CB 0.807 32.144 31.823 -0.810 0.000 0.934 276 V HN 0.364 nan 8.190 nan 0.000 0.487 277 D N 3.098 123.168 120.400 -0.550 0.000 2.870 277 D HA -0.227 4.413 4.640 0.000 0.000 0.228 277 D C 0.125 176.294 176.300 -0.217 0.000 1.147 277 D CA 1.279 55.149 54.000 -0.216 0.000 0.757 277 D CB -1.504 39.372 40.800 0.127 0.000 1.091 277 D HN 0.886 nan 8.370 nan 0.000 0.429 278 H N 0.017 118.854 119.070 -0.388 0.000 2.848 278 H HA 0.173 4.729 4.556 0.001 0.000 0.317 278 H C -1.571 173.584 175.328 -0.287 0.000 1.046 278 H CA -0.412 55.537 56.048 -0.165 0.000 1.470 278 H CB 1.339 31.016 29.762 -0.142 0.000 1.483 278 H HN 0.129 nan 8.280 nan 0.000 0.548 279 P HA 0.105 nan 4.420 nan 0.000 0.255 279 P C 0.611 178.053 177.300 0.236 0.000 1.248 279 P CA 1.003 64.183 63.100 0.134 0.000 0.807 279 P CB 0.514 32.261 31.700 0.077 0.000 1.150 280 G N -0.089 108.984 108.800 0.455 0.000 2.143 280 G HA2 -0.163 3.797 3.960 0.000 0.000 0.249 280 G HA3 -0.163 3.797 3.960 0.000 0.000 0.249 280 G C 0.020 175.035 174.900 0.193 0.000 0.981 280 G CA 0.117 45.425 45.100 0.346 0.000 0.665 280 G HN 0.574 nan 8.290 nan 0.000 0.528 281 V N -2.127 117.856 119.914 0.115 0.000 3.040 281 V HA 0.956 5.076 4.120 0.000 0.000 0.312 281 V C 0.509 176.614 176.094 0.018 0.000 1.115 281 V CA -0.107 62.140 62.300 -0.089 0.000 0.998 281 V CB 1.586 33.135 31.823 -0.455 0.000 1.042 281 V HN 1.432 nan 8.190 nan 0.000 0.433 282 S N 1.736 117.443 115.700 0.013 0.000 2.624 282 S HA 0.284 4.755 4.470 0.000 0.000 0.263 282 S C 0.804 175.431 174.600 0.045 0.000 1.287 282 S CA -0.070 58.150 58.200 0.032 0.000 0.990 282 S CB 0.601 63.784 63.200 -0.028 0.000 0.950 282 S HN 0.821 nan 8.310 nan 0.000 0.561 283 N N 0.837 119.543 118.700 0.009 0.000 2.061 283 N HA -0.162 4.578 4.740 0.000 0.000 0.193 283 N C 1.715 177.238 175.510 0.021 0.000 1.030 283 N CA 1.666 54.715 53.050 -0.000 0.000 0.856 283 N CB -0.762 37.720 38.487 -0.009 0.000 1.023 283 N HN 0.768 nan 8.380 nan 0.000 0.424 284 Q N -0.064 119.745 119.800 0.015 0.000 2.167 284 Q HA -0.007 4.333 4.340 0.000 0.000 0.202 284 Q C 1.798 177.814 176.000 0.027 0.000 0.970 284 Q CA 0.979 56.783 55.803 0.002 0.000 0.855 284 Q CB -0.504 28.210 28.738 -0.039 0.000 0.911 284 Q HN 0.411 nan 8.270 nan 0.000 0.438 285 F N -0.280 119.629 119.950 -0.069 0.000 2.146 285 F HA -0.112 4.415 4.527 0.001 0.000 0.298 285 F C 1.488 177.263 175.800 -0.041 0.000 1.096 285 F CA 1.203 59.171 58.000 -0.054 0.000 1.275 285 F CB -0.087 38.884 39.000 -0.048 0.000 1.008 285 F HN 0.080 nan 8.300 nan 0.000 0.480 286 L N -0.118 121.196 121.223 0.152 0.000 2.083 286 L HA -0.233 4.107 4.340 0.000 0.000 0.209 286 L C 2.411 179.249 176.870 -0.054 0.000 1.083 286 L CA 1.307 56.176 54.840 0.048 0.000 0.752 286 L CB -0.659 41.432 42.059 0.053 0.000 0.899 286 L HN 0.219 nan 8.230 nan 0.000 0.433 287 I N -0.209 120.332 120.570 -0.047 0.000 2.233 287 I HA -0.242 3.929 4.170 0.000 0.000 0.243 287 I C 2.095 178.155 176.117 -0.095 0.000 1.093 287 I CA 1.023 62.291 61.300 -0.053 0.000 1.380 287 I CB -0.340 37.644 38.000 -0.028 0.000 1.067 287 I HN 0.300 nan 8.210 nan 0.000 0.413 288 N N 0.361 118.978 118.700 -0.138 0.000 2.309 288 N HA -0.120 4.620 4.740 0.000 0.000 0.182 288 N C 1.643 177.015 175.510 -0.230 0.000 1.018 288 N CA 1.796 54.744 53.050 -0.170 0.000 0.876 288 N CB -0.484 37.894 38.487 -0.180 0.000 0.972 288 N HN 0.444 nan 8.380 nan 0.000 0.434 289 T N -2.097 112.259 114.554 -0.330 0.000 3.163 289 T HA 0.122 4.472 4.350 0.000 0.000 0.252 289 T C 0.164 174.764 174.700 -0.167 0.000 1.056 289 T CA -0.453 61.462 62.100 -0.308 0.000 0.947 289 T CB -0.201 68.379 68.868 -0.480 0.000 1.016 289 T HN 0.022 nan 8.240 nan 0.000 0.554 290 N N 2.226 120.851 118.700 -0.125 0.000 2.725 290 N HA -0.161 4.579 4.740 0.000 0.000 0.251 290 N C 0.112 175.584 175.510 -0.063 0.000 1.031 290 N CA 1.077 54.080 53.050 -0.077 0.000 0.720 290 N CB -1.861 36.587 38.487 -0.064 0.000 0.930 290 N HN 0.911 nan 8.380 nan 0.000 0.543 291 S N -0.866 114.798 115.700 -0.060 0.000 2.589 291 S HA 0.174 4.644 4.470 0.000 0.000 0.265 291 S C 1.392 175.971 174.600 -0.035 0.000 1.342 291 S CA -0.494 57.685 58.200 -0.036 0.000 1.005 291 S CB 1.606 64.798 63.200 -0.013 0.000 0.909 291 S HN 0.129 nan 8.310 nan 0.000 0.555 292 E N 0.721 120.901 120.200 -0.034 0.000 2.110 292 E HA -0.090 4.260 4.350 0.000 0.000 0.193 292 E C 1.896 178.461 176.600 -0.058 0.000 0.988 292 E CA 0.927 57.300 56.400 -0.045 0.000 0.804 292 E CB -0.440 29.236 29.700 -0.039 0.000 0.745 292 E HN 0.667 nan 8.360 nan 0.000 0.458 293 L N 0.303 121.494 121.223 -0.053 0.000 2.046 293 L HA -0.149 4.191 4.340 0.000 0.000 0.208 293 L C 2.465 179.359 176.870 0.040 0.000 1.077 293 L CA 1.154 55.977 54.840 -0.028 0.000 0.747 293 L CB -0.465 41.546 42.059 -0.080 0.000 0.896 293 L HN 0.079 nan 8.230 nan 0.000 0.432 294 A N -0.284 122.545 122.820 0.014 0.000 1.969 294 A HA -0.130 4.190 4.320 0.000 0.000 0.218 294 A C 2.191 179.778 177.584 0.006 0.000 1.169 294 A CA 1.078 53.132 52.037 0.028 0.000 0.635 294 A CB -0.453 18.546 19.000 -0.001 0.000 0.810 294 A HN 0.370 nan 8.150 nan 0.000 0.445 295 L N -1.322 119.883 121.223 -0.031 0.000 2.109 295 L HA -0.133 4.207 4.340 0.000 0.000 0.207 295 L C 2.769 179.585 176.870 -0.091 0.000 1.086 295 L CA 1.636 56.446 54.840 -0.050 0.000 0.760 295 L CB -0.433 41.594 42.059 -0.053 0.000 0.910 295 L HN 0.615 nan 8.230 nan 0.000 0.437 296 M N -0.879 118.627 119.600 -0.158 0.000 2.132 296 M HA -0.232 4.248 4.480 0.000 0.000 0.263 296 M C 1.311 177.354 176.300 -0.428 0.000 1.065 296 M CA 1.948 57.042 55.300 -0.342 0.000 1.122 296 M CB -0.004 32.285 32.600 -0.518 0.000 1.365 296 M HN 0.081 nan 8.290 nan 0.000 0.411 297 Y N 1.021 121.311 120.300 -0.016 0.000 2.524 297 Y HA 0.283 4.834 4.550 0.000 0.000 0.266 297 Y C 0.279 176.172 175.900 -0.012 0.000 1.180 297 Y CA -0.615 57.478 58.100 -0.012 0.000 1.244 297 Y CB -0.358 38.093 38.460 -0.016 0.000 1.125 297 Y HN 0.371 nan 8.280 nan 0.000 0.524 298 N N 1.428 120.171 118.700 0.072 0.000 2.727 298 N HA -0.252 4.488 4.740 0.000 0.000 0.249 298 N C -0.545 174.996 175.510 0.052 0.000 1.048 298 N CA 1.391 54.468 53.050 0.045 0.000 0.714 298 N CB -1.040 37.470 38.487 0.038 0.000 0.959 298 N HN 0.491 nan 8.380 nan 0.000 0.544 299 D N -2.067 118.367 120.400 0.055 0.000 3.006 299 D HA -0.225 4.416 4.640 0.000 0.000 0.208 299 D C 0.197 176.519 176.300 0.037 0.000 1.116 299 D CA 1.873 55.895 54.000 0.038 0.000 0.998 299 D CB -0.742 40.070 40.800 0.020 0.000 1.124 299 D HN 0.737 nan 8.370 nan 0.000 0.413 300 E N 0.183 120.414 120.200 0.052 0.000 2.113 300 E HA 0.493 4.843 4.350 0.000 0.000 0.273 300 E C -0.328 176.272 176.600 0.001 0.000 0.924 300 E CA -0.430 55.989 56.400 0.031 0.000 0.764 300 E CB 0.816 30.538 29.700 0.037 0.000 1.104 300 E HN 0.033 nan 8.360 nan 0.000 0.406 301 S N 2.694 118.383 115.700 -0.020 0.000 3.378 301 S HA -0.172 4.298 4.470 0.000 0.000 0.365 301 S C 1.220 175.735 174.600 -0.143 0.000 0.951 301 S CA 0.464 58.627 58.200 -0.062 0.000 1.274 301 S CB -1.511 61.655 63.200 -0.057 0.000 0.915 301 S HN 0.485 nan 8.310 nan 0.000 0.513 302 V N 0.812 120.665 119.914 -0.101 0.000 2.231 302 V HA -0.267 3.853 4.120 0.000 0.000 0.248 302 V C 2.274 178.205 176.094 -0.272 0.000 1.054 302 V CA 2.530 64.760 62.300 -0.118 0.000 1.015 302 V CB -0.486 31.330 31.823 -0.013 0.000 0.638 302 V HN 0.703 nan 8.190 nan 0.000 0.444 303 L N -0.564 120.497 121.223 -0.270 0.000 2.017 303 L HA -0.210 4.130 4.340 0.000 0.000 0.208 303 L C 2.632 178.999 176.870 -0.838 0.000 1.073 303 L CA 1.661 56.214 54.840 -0.479 0.000 0.745 303 L CB -0.573 41.267 42.059 -0.366 0.000 0.894 303 L HN 0.346 nan 8.230 nan 0.000 0.432 304 E N -0.144 119.769 120.200 -0.478 0.000 2.072 304 E HA -0.164 4.186 4.350 0.000 0.000 0.191 304 E C 1.995 178.423 176.600 -0.288 0.000 0.985 304 E CA 0.834 57.059 56.400 -0.293 0.000 0.801 304 E CB -0.203 29.459 29.700 -0.063 0.000 0.750 304 E HN 0.348 nan 8.360 nan 0.000 0.452 305 N N 0.008 118.462 118.700 -0.410 0.000 2.120 305 N HA -0.187 4.553 4.740 0.000 0.000 0.188 305 N C 1.808 177.020 175.510 -0.497 0.000 1.024 305 N CA 1.268 54.001 53.050 -0.528 0.000 0.852 305 N CB -0.263 37.636 38.487 -0.980 0.000 1.003 305 N HN 0.269 nan 8.380 nan 0.000 0.424 306 H N 0.770 119.443 119.070 -0.662 0.000 2.353 306 H HA -0.063 4.493 4.556 0.000 0.000 0.300 306 H C 1.774 177.046 175.328 -0.094 0.000 1.090 306 H CA 1.770 57.662 56.048 -0.261 0.000 1.327 306 H CB -0.065 29.591 29.762 -0.177 0.000 1.383 306 H HN 0.295 nan 8.280 nan 0.000 0.508 307 H N -0.093 118.875 119.070 -0.170 0.000 2.353 307 H HA -0.087 4.470 4.556 0.000 0.000 0.300 307 H C 2.607 177.857 175.328 -0.130 0.000 1.090 307 H CA 1.409 57.336 56.048 -0.201 0.000 1.327 307 H CB -0.607 29.095 29.762 -0.101 0.000 1.383 307 H HN 0.355 nan 8.280 nan 0.000 0.508 308 L N 0.183 121.451 121.223 0.075 0.000 2.017 308 L HA -0.137 4.204 4.340 0.000 0.000 0.208 308 L C 2.852 179.868 176.870 0.243 0.000 1.073 308 L CA 1.089 56.048 54.840 0.199 0.000 0.745 308 L CB -0.542 41.638 42.059 0.201 0.000 0.894 308 L HN 0.231 nan 8.230 nan 0.000 0.432 309 A N -0.452 122.436 122.820 0.113 0.000 1.902 309 A HA -0.156 4.164 4.320 0.000 0.000 0.217 309 A C 2.342 179.976 177.584 0.083 0.000 1.181 309 A CA 1.890 54.012 52.037 0.142 0.000 0.623 309 A CB -0.852 18.252 19.000 0.173 0.000 0.818 309 A HN 0.191 nan 8.150 nan 0.000 0.443 310 V N -0.109 119.757 119.914 -0.080 0.000 2.261 310 V HA -0.178 3.942 4.120 0.000 0.000 0.246 310 V C 2.868 178.908 176.094 -0.091 0.000 1.047 310 V CA 2.035 64.248 62.300 -0.145 0.000 1.015 310 V CB -1.542 30.100 31.823 -0.302 0.000 0.642 310 V HN 0.607 nan 8.190 nan 0.000 0.446 311 G N -0.941 107.818 108.800 -0.067 0.000 2.440 311 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 311 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 311 G C 1.475 176.412 174.900 0.062 0.000 1.154 311 G CA 0.980 46.051 45.100 -0.048 0.000 0.767 311 G HN 0.465 nan 8.290 nan 0.000 0.552 312 F N 0.594 120.659 119.950 0.191 0.000 2.335 312 F HA 0.232 4.759 4.527 0.001 0.000 0.296 312 F C 2.644 178.532 175.800 0.147 0.000 1.091 312 F CA 0.922 59.048 58.000 0.211 0.000 1.399 312 F CB 0.075 39.176 39.000 0.169 0.000 1.067 312 F HN 0.020 nan 8.300 nan 0.000 0.520 313 K N 0.277 120.820 120.400 0.239 0.000 2.057 313 K HA -0.114 4.206 4.320 0.000 0.000 0.207 313 K C 1.959 178.622 176.600 0.106 0.000 1.049 313 K CA 1.101 57.474 56.287 0.143 0.000 0.931 313 K CB -0.343 32.207 32.500 0.084 0.000 0.714 313 K HN 0.243 nan 8.250 nan 0.000 0.440 314 L N 0.830 122.093 121.223 0.067 0.000 2.191 314 L HA -0.176 4.164 4.340 0.000 0.000 0.212 314 L C 2.008 179.007 176.870 0.214 0.000 1.103 314 L CA 0.858 55.724 54.840 0.043 0.000 0.769 314 L CB -0.356 41.602 42.059 -0.168 0.000 0.908 314 L HN 0.214 nan 8.230 nan 0.000 0.438 315 L N -0.905 120.479 121.223 0.267 0.000 2.291 315 L HA -0.087 4.253 4.340 0.000 0.000 0.214 315 L C 0.973 177.921 176.870 0.130 0.000 1.120 315 L CA 0.338 55.277 54.840 0.166 0.000 0.799 315 L CB -0.230 41.899 42.059 0.116 0.000 0.925 315 L HN 0.289 nan 8.230 nan 0.000 0.446 316 Q N 1.676 121.558 119.800 0.137 0.000 2.323 316 Q HA 0.262 4.602 4.340 0.000 0.000 0.257 316 Q C -0.655 175.399 176.000 0.090 0.000 1.022 316 Q CA 0.356 56.223 55.803 0.107 0.000 0.919 316 Q CB 1.148 29.948 28.738 0.102 0.000 1.220 316 Q HN 0.083 nan 8.270 nan 0.000 0.427 317 E N 1.630 121.880 120.200 0.084 0.000 5.283 317 E HA -0.071 4.279 4.350 0.000 0.000 0.356 317 E C -0.529 176.127 176.600 0.094 0.000 1.060 317 E CA 0.061 56.511 56.400 0.085 0.000 0.937 317 E CB -0.552 29.202 29.700 0.091 0.000 1.033 317 E HN 0.546 nan 8.360 nan 0.000 0.636 318 E N 1.578 121.832 120.200 0.090 0.000 2.097 318 E HA -0.212 4.138 4.350 0.000 0.000 0.196 318 E C 0.699 177.379 176.600 0.133 0.000 1.000 318 E CA 1.388 57.844 56.400 0.093 0.000 0.804 318 E CB -0.225 29.524 29.700 0.082 0.000 0.740 318 E HN 0.572 nan 8.360 nan 0.000 0.454 322 I N -1.411 118.906 120.570 -0.421 0.000 2.756 322 I HA 0.055 4.225 4.170 0.000 0.000 0.262 322 I C 0.526 176.413 176.117 -0.383 0.000 1.225 322 I CA 0.736 61.769 61.300 -0.445 0.000 1.472 322 I CB -0.318 37.287 38.000 -0.658 0.000 1.094 322 I HN 0.035 nan 8.210 nan 0.000 0.454 323 F N 0.736 120.603 119.950 -0.138 0.000 2.660 323 F HA 0.346 4.873 4.527 0.000 0.000 0.302 323 F C 1.984 177.758 175.800 -0.042 0.000 1.103 323 F CA -0.342 57.584 58.000 -0.123 0.000 1.340 323 F CB -0.494 38.388 39.000 -0.197 0.000 1.048 323 F HN 0.051 nan 8.300 nan 0.000 0.551 324 M N 0.344 120.006 119.600 0.103 0.000 2.144 324 M HA -0.247 4.233 4.480 0.000 0.000 0.260 324 M C 1.051 177.410 176.300 0.098 0.000 1.067 324 M CA 1.761 57.113 55.300 0.087 0.000 1.095 324 M CB -0.056 32.580 32.600 0.059 0.000 1.365 324 M HN 0.020 nan 8.290 nan 0.000 0.406 325 N N 0.332 119.104 118.700 0.121 0.000 2.270 325 N HA 0.234 4.974 4.740 0.000 0.000 0.198 325 N C -0.242 175.359 175.510 0.151 0.000 1.117 325 N CA 0.133 53.257 53.050 0.123 0.000 0.845 325 N CB 0.190 38.749 38.487 0.120 0.000 0.980 325 N HN 0.347 nan 8.380 nan 0.000 0.486 326 L N 0.679 121.996 121.223 0.156 0.000 2.439 326 L HA 0.238 4.578 4.340 0.000 0.000 0.261 326 L C 0.904 177.826 176.870 0.086 0.000 1.153 326 L CA -0.160 54.763 54.840 0.137 0.000 0.808 326 L CB 0.308 42.393 42.059 0.044 0.000 1.126 326 L HN -0.099 nan 8.230 nan 0.000 0.460 327 T N 0.190 114.788 114.554 0.072 0.000 2.788 327 T HA 0.086 4.436 4.350 0.000 0.000 0.287 327 T C 1.191 175.905 174.700 0.024 0.000 1.007 327 T CA -0.518 61.610 62.100 0.046 0.000 1.005 327 T CB 0.989 69.882 68.868 0.042 0.000 1.012 327 T HN 0.512 nan 8.240 nan 0.000 0.530 328 K N 0.826 121.236 120.400 0.017 0.000 2.032 328 K HA -0.159 4.161 4.320 0.000 0.000 0.209 328 K C 2.241 178.835 176.600 -0.011 0.000 1.048 328 K CA 1.349 57.639 56.287 0.006 0.000 0.927 328 K CB -0.123 32.381 32.500 0.006 0.000 0.712 328 K HN 0.344 nan 8.250 nan 0.000 0.441 329 K N 1.626 122.020 120.400 -0.010 0.000 2.097 329 K HA -0.175 4.145 4.320 0.000 0.000 0.206 329 K C 2.130 178.710 176.600 -0.033 0.000 1.049 329 K CA 1.447 57.720 56.287 -0.022 0.000 0.933 329 K CB 0.067 32.558 32.500 -0.014 0.000 0.717 329 K HN 0.161 nan 8.250 nan 0.000 0.442 330 Q N -0.180 119.608 119.800 -0.021 0.000 2.050 330 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 330 Q C 2.236 178.169 176.000 -0.111 0.000 0.980 330 Q CA 1.559 57.336 55.803 -0.043 0.000 0.840 330 Q CB -0.121 28.616 28.738 -0.001 0.000 0.898 330 Q HN 0.282 nan 8.270 nan 0.000 0.424 331 R N 0.541 120.980 120.500 -0.101 0.000 2.105 331 R HA -0.198 4.142 4.340 0.000 0.000 0.239 331 R C 2.344 178.581 176.300 -0.105 0.000 1.135 331 R CA 1.547 57.569 56.100 -0.129 0.000 0.967 331 R CB -0.245 30.029 30.300 -0.043 0.000 0.861 331 R HN 0.386 nan 8.270 nan 0.000 0.442 332 Q N 0.082 119.836 119.800 -0.077 0.000 2.079 332 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 332 Q C 1.520 177.468 176.000 -0.086 0.000 0.974 332 Q CA 1.871 57.627 55.803 -0.077 0.000 0.840 332 Q CB 0.114 28.814 28.738 -0.065 0.000 0.898 332 Q HN 0.220 nan 8.270 nan 0.000 0.430 333 T N 1.784 116.286 114.554 -0.087 0.000 2.777 333 T HA -0.140 4.211 4.350 0.000 0.000 0.266 333 T C 1.807 176.479 174.700 -0.046 0.000 1.040 333 T CA 1.197 63.249 62.100 -0.080 0.000 1.141 333 T CB -0.292 68.537 68.868 -0.066 0.000 0.868 333 T HN 0.323 nan 8.240 nan 0.000 0.444 334 L N 0.990 122.152 121.223 -0.101 0.000 2.012 334 L HA -0.103 4.237 4.340 0.000 0.000 0.210 334 L C 2.714 179.581 176.870 -0.006 0.000 1.073 334 L CA 1.727 56.488 54.840 -0.131 0.000 0.748 334 L CB -0.266 41.556 42.059 -0.395 0.000 0.891 334 L HN 0.084 nan 8.230 nan 0.000 0.431 335 R N -0.035 120.459 120.500 -0.011 0.000 2.091 335 R HA -0.257 4.083 4.340 0.000 0.000 0.238 335 R C 2.460 178.753 176.300 -0.012 0.000 1.136 335 R CA 2.083 58.183 56.100 -0.000 0.000 0.959 335 R CB -0.280 29.894 30.300 -0.210 0.000 0.856 335 R HN 0.379 nan 8.270 nan 0.000 0.437 336 K N 0.149 120.538 120.400 -0.018 0.000 2.032 336 K HA -0.158 4.162 4.320 0.000 0.000 0.209 336 K C 2.135 178.798 176.600 0.106 0.000 1.048 336 K CA 1.957 58.255 56.287 0.018 0.000 0.927 336 K CB -0.061 32.432 32.500 -0.012 0.000 0.712 336 K HN 0.209 nan 8.250 nan 0.000 0.441 337 M N 0.195 119.879 119.600 0.140 0.000 2.086 337 M HA -0.160 4.320 4.480 0.000 0.000 0.261 337 M C 2.173 178.561 176.300 0.147 0.000 1.067 337 M CA 1.292 56.692 55.300 0.166 0.000 1.116 337 M CB -0.101 32.590 32.600 0.152 0.000 1.348 337 M HN 0.016 nan 8.290 nan 0.000 0.407 338 V N 0.707 120.741 119.914 0.200 0.000 2.358 338 V HA -0.254 3.866 4.120 0.000 0.000 0.246 338 V C 2.214 178.458 176.094 0.251 0.000 1.047 338 V CA 1.676 64.146 62.300 0.282 0.000 1.035 338 V CB -0.538 31.592 31.823 0.512 0.000 0.658 338 V HN 0.413 nan 8.190 nan 0.000 0.452 339 I N 0.193 120.894 120.570 0.218 0.000 2.163 339 I HA -0.274 3.896 4.170 0.000 0.000 0.243 339 I C 2.514 178.691 176.117 0.101 0.000 1.085 339 I CA 2.008 63.392 61.300 0.141 0.000 1.347 339 I CB -0.491 37.537 38.000 0.046 0.000 1.044 339 I HN 0.394 nan 8.210 nan 0.000 0.408 340 D N 0.918 121.374 120.400 0.093 0.000 2.104 340 D HA -0.221 4.419 4.640 0.000 0.000 0.194 340 D C 2.306 178.640 176.300 0.057 0.000 0.994 340 D CA 1.774 55.816 54.000 0.070 0.000 0.830 340 D CB -0.032 40.816 40.800 0.081 0.000 0.959 340 D HN 0.257 nan 8.370 nan 0.000 0.452 341 M N -0.292 119.349 119.600 0.068 0.000 2.132 341 M HA -0.135 4.345 4.480 0.000 0.000 0.263 341 M C 2.425 178.763 176.300 0.064 0.000 1.065 341 M CA 0.781 56.111 55.300 0.050 0.000 1.122 341 M CB -0.004 32.625 32.600 0.048 0.000 1.365 341 M HN -0.074 nan 8.290 nan 0.000 0.411 342 V N 0.607 120.583 119.914 0.105 0.000 2.453 342 V HA -0.217 3.903 4.120 0.000 0.000 0.247 342 V C 2.233 178.392 176.094 0.109 0.000 1.048 342 V CA 1.392 63.774 62.300 0.137 0.000 1.049 342 V CB -0.580 31.349 31.823 0.177 0.000 0.672 342 V HN 0.458 nan 8.190 nan 0.000 0.457 343 L N 0.298 121.563 121.223 0.070 0.000 2.131 343 L HA -0.126 4.214 4.340 0.000 0.000 0.210 343 L C 2.557 179.441 176.870 0.023 0.000 1.092 343 L CA 1.384 56.246 54.840 0.035 0.000 0.759 343 L CB -0.655 41.416 42.059 0.020 0.000 0.903 343 L HN 0.371 nan 8.230 nan 0.000 0.435 344 A N -0.274 122.554 122.820 0.013 0.000 2.168 344 A HA -0.123 4.197 4.320 0.000 0.000 0.215 344 A C 2.240 179.787 177.584 -0.061 0.000 1.152 344 A CA 1.522 53.535 52.037 -0.039 0.000 0.716 344 A CB -0.704 18.268 19.000 -0.046 0.000 0.794 344 A HN 0.513 nan 8.150 nan 0.000 0.465 345 T N -2.428 112.153 114.554 0.045 0.000 3.118 345 T HA -0.008 4.342 4.350 0.000 0.000 0.260 345 T C 0.550 175.344 174.700 0.157 0.000 1.139 345 T CA 0.420 62.601 62.100 0.134 0.000 1.085 345 T CB -0.404 68.585 68.868 0.201 0.000 0.934 345 T HN 0.314 nan 8.240 nan 0.000 0.518 346 D N 1.413 121.869 120.400 0.093 0.000 2.363 346 D HA 0.042 4.682 4.640 0.000 0.000 0.263 346 D C 1.196 177.554 176.300 0.097 0.000 1.258 346 D CA -0.300 53.756 54.000 0.092 0.000 0.907 346 D CB 0.603 41.430 40.800 0.046 0.000 1.107 346 D HN -0.029 nan 8.370 nan 0.000 0.495 347 M N 2.678 122.372 119.600 0.156 0.000 2.267 347 M HA -0.174 4.306 4.480 0.000 0.000 0.263 347 M C 2.038 178.446 176.300 0.181 0.000 1.063 347 M CA 0.908 56.330 55.300 0.203 0.000 1.090 347 M CB -1.156 31.573 32.600 0.214 0.000 1.392 347 M HN 0.550 nan 8.290 nan 0.000 0.422 348 S N -0.166 115.607 115.700 0.122 0.000 2.469 348 S HA -0.102 4.368 4.470 0.000 0.000 0.238 348 S C 1.447 176.106 174.600 0.098 0.000 0.998 348 S CA 0.795 59.061 58.200 0.110 0.000 0.957 348 S CB -0.173 63.073 63.200 0.077 0.000 0.764 348 S HN 0.330 nan 8.310 nan 0.000 0.514 349 K N 0.437 120.879 120.400 0.071 0.000 2.387 349 K HA 0.185 4.505 4.320 0.000 0.000 0.198 349 K C 1.272 177.879 176.600 0.012 0.000 1.022 349 K CA 0.377 56.679 56.287 0.024 0.000 1.128 349 K CB -0.528 31.959 32.500 -0.021 0.000 0.853 349 K HN 0.656 nan 8.250 nan 0.000 0.523 350 H N 1.863 120.936 119.070 0.006 0.000 2.290 350 H HA -0.055 4.502 4.556 0.000 0.000 0.298 350 H C 1.766 177.142 175.328 0.080 0.000 1.087 350 H CA 1.972 58.052 56.048 0.054 0.000 1.291 350 H CB 0.183 30.079 29.762 0.224 0.000 1.369 350 H HN -0.112 nan 8.280 nan 0.000 0.492 351 M N 0.304 119.859 119.600 -0.076 0.000 2.149 351 M HA -0.161 4.320 4.480 0.000 0.000 0.261 351 M C 2.640 178.880 176.300 -0.100 0.000 1.064 351 M CA 1.813 57.045 55.300 -0.114 0.000 1.102 351 M CB -1.396 31.225 32.600 0.035 0.000 1.369 351 M HN 0.571 nan 8.290 nan 0.000 0.408 352 S N 0.062 115.728 115.700 -0.057 0.000 2.387 352 S HA -0.088 4.383 4.470 0.000 0.000 0.226 352 S C 2.001 176.563 174.600 -0.063 0.000 1.026 352 S CA 0.691 58.865 58.200 -0.043 0.000 0.972 352 S CB -0.596 62.592 63.200 -0.020 0.000 0.814 352 S HN 0.310 nan 8.310 nan 0.000 0.477 353 L N 0.766 121.933 121.223 -0.094 0.000 2.046 353 L HA 0.085 4.426 4.340 0.000 0.000 0.208 353 L C 2.464 179.290 176.870 -0.072 0.000 1.077 353 L CA 1.371 56.159 54.840 -0.087 0.000 0.747 353 L CB -0.858 41.121 42.059 -0.134 0.000 0.896 353 L HN 0.400 nan 8.230 nan 0.000 0.432 354 L N -0.747 120.393 121.223 -0.138 0.000 2.027 354 L HA -0.080 4.260 4.340 0.000 0.000 0.206 354 L C 2.506 179.339 176.870 -0.062 0.000 1.074 354 L CA 2.030 56.800 54.840 -0.117 0.000 0.745 354 L CB -1.061 40.855 42.059 -0.238 0.000 0.898 354 L HN 0.206 nan 8.230 nan 0.000 0.433 355 A N -0.830 121.954 122.820 -0.060 0.000 1.908 355 A HA -0.241 4.079 4.320 0.000 0.000 0.218 355 A C 2.001 179.572 177.584 -0.022 0.000 1.181 355 A CA 2.028 54.047 52.037 -0.030 0.000 0.627 355 A CB -0.870 18.116 19.000 -0.022 0.000 0.818 355 A HN 0.522 nan 8.150 nan 0.000 0.445 356 D N -0.841 119.544 120.400 -0.024 0.000 2.144 356 D HA -0.078 4.562 4.640 0.000 0.000 0.200 356 D C 1.761 178.054 176.300 -0.012 0.000 0.978 356 D CA 0.867 54.858 54.000 -0.016 0.000 0.833 356 D CB -0.247 40.544 40.800 -0.016 0.000 0.961 356 D HN 0.330 nan 8.370 nan 0.000 0.470 357 L N 0.877 122.095 121.223 -0.008 0.000 2.141 357 L HA -0.059 4.281 4.340 0.000 0.000 0.209 357 L C 1.776 178.638 176.870 -0.013 0.000 1.094 357 L CA 1.616 56.457 54.840 0.002 0.000 0.763 357 L CB -0.145 41.930 42.059 0.028 0.000 0.908 357 L HN -0.145 nan 8.230 nan 0.000 0.437 358 K N -1.364 119.028 120.400 -0.014 0.000 2.097 358 K HA -0.098 4.222 4.320 0.000 0.000 0.205 358 K C 1.846 178.435 176.600 -0.019 0.000 1.050 358 K CA 1.724 58.001 56.287 -0.016 0.000 0.938 358 K CB -0.261 32.233 32.500 -0.010 0.000 0.718 358 K HN 0.350 nan 8.250 nan 0.000 0.442 359 T N 1.599 116.143 114.554 -0.016 0.000 2.867 359 T HA -0.149 4.201 4.350 0.000 0.000 0.268 359 T C 1.719 176.405 174.700 -0.022 0.000 1.057 359 T CA 1.228 63.319 62.100 -0.016 0.000 1.136 359 T CB -0.066 68.795 68.868 -0.012 0.000 0.874 359 T HN 0.249 nan 8.240 nan 0.000 0.466 360 M N 0.795 120.380 119.600 -0.026 0.000 2.175 360 M HA -0.045 4.435 4.480 0.000 0.000 0.264 360 M C 2.056 178.326 176.300 -0.051 0.000 1.063 360 M CA 1.310 56.589 55.300 -0.035 0.000 1.119 360 M CB -0.206 32.374 32.600 -0.033 0.000 1.377 360 M HN 0.026 nan 8.290 nan 0.000 0.415 361 V N 0.791 120.673 119.914 -0.054 0.000 2.407 361 V HA -0.249 3.871 4.120 0.000 0.000 0.248 361 V C 2.023 178.086 176.094 -0.052 0.000 1.055 361 V CA 2.076 64.336 62.300 -0.067 0.000 1.049 361 V CB -0.790 30.994 31.823 -0.065 0.000 0.662 361 V HN 0.541 nan 8.190 nan 0.000 0.455 362 E N 0.256 120.434 120.200 -0.037 0.000 2.110 362 E HA -0.177 4.174 4.350 0.000 0.000 0.193 362 E C 1.979 178.561 176.600 -0.031 0.000 0.988 362 E CA 1.768 58.150 56.400 -0.029 0.000 0.804 362 E CB -0.168 29.520 29.700 -0.021 0.000 0.745 362 E HN 0.763 nan 8.360 nan 0.000 0.458 363 T N -1.148 113.386 114.554 -0.033 0.000 3.206 363 T HA 0.115 4.465 4.350 0.000 0.000 0.253 363 T C 0.512 175.187 174.700 -0.041 0.000 1.042 363 T CA -0.452 61.629 62.100 -0.032 0.000 0.931 363 T CB 0.154 69.007 68.868 -0.026 0.000 1.029 363 T HN -0.156 nan 8.240 nan 0.000 0.564 364 K N 2.061 122.430 120.400 -0.051 0.000 2.484 364 K HA 0.084 4.404 4.320 0.000 0.000 0.280 364 K C -0.539 176.026 176.600 -0.059 0.000 1.013 364 K CA 0.532 56.780 56.287 -0.065 0.000 1.029 364 K CB 0.362 32.814 32.500 -0.080 0.000 0.902 364 K HN 0.399 nan 8.250 nan 0.000 0.481 365 K N 2.429 122.791 120.400 -0.063 0.000 2.375 365 K HA 0.408 4.728 4.320 0.000 0.000 0.249 365 K C -0.871 175.689 176.600 -0.067 0.000 0.942 365 K CA -0.959 55.294 56.287 -0.057 0.000 0.806 365 K CB 2.106 34.578 32.500 -0.048 0.000 1.227 365 K HN 0.456 nan 8.250 nan 0.000 0.430 366 V N -2.058 117.819 119.914 -0.061 0.000 3.130 366 V HA 0.611 4.731 4.120 0.000 0.000 0.310 366 V C 0.035 176.096 176.094 -0.056 0.000 1.158 366 V CA -0.904 61.356 62.300 -0.066 0.000 1.029 366 V CB 1.470 33.252 31.823 -0.068 0.000 1.057 366 V HN 0.933 nan 8.190 nan 0.000 0.436 367 T N -0.584 113.936 114.554 -0.057 0.000 2.788 367 T HA 0.291 4.641 4.350 0.000 0.000 0.280 367 T C 1.336 176.010 174.700 -0.042 0.000 0.984 367 T CA 0.314 62.386 62.100 -0.048 0.000 0.972 367 T CB 0.878 69.716 68.868 -0.049 0.000 1.039 367 T HN 1.644 nan 8.240 nan 0.000 0.530 368 S N -0.054 115.624 115.700 -0.035 0.000 2.474 368 S HA -0.078 4.392 4.470 0.000 0.000 0.235 368 S C 1.869 176.450 174.600 -0.032 0.000 0.997 368 S CA 0.708 58.889 58.200 -0.031 0.000 0.949 368 S CB -0.791 62.393 63.200 -0.026 0.000 0.766 368 S HN 0.677 nan 8.310 nan 0.000 0.517 369 S N 0.805 116.483 115.700 -0.036 0.000 2.527 369 S HA 0.422 4.893 4.470 0.000 0.000 0.222 369 S C 1.453 176.028 174.600 -0.041 0.000 0.985 369 S CA 0.365 58.544 58.200 -0.036 0.000 0.921 369 S CB -0.088 63.091 63.200 -0.036 0.000 0.772 369 S HN 1.051 nan 8.310 nan 0.000 0.529 370 G N 1.019 109.790 108.800 -0.048 0.000 2.131 370 G HA2 -0.198 3.762 3.960 0.000 0.000 0.201 370 G HA3 -0.198 3.762 3.960 0.000 0.000 0.201 370 G C -0.134 174.724 174.900 -0.069 0.000 1.000 370 G CA -0.189 44.877 45.100 -0.056 0.000 0.680 370 G HN 0.379 nan 8.290 nan 0.000 0.514 371 V N 1.467 121.338 119.914 -0.073 0.000 2.427 371 V HA 0.529 4.649 4.120 0.000 0.000 0.286 371 V C 1.254 177.285 176.094 -0.104 0.000 1.034 371 V CA -0.835 61.411 62.300 -0.090 0.000 0.893 371 V CB 1.711 33.483 31.823 -0.084 0.000 0.982 371 V HN 0.369 nan 8.190 nan 0.000 0.452 372 L N 4.967 126.112 121.223 -0.130 0.000 2.514 372 L HA 0.140 4.480 4.340 0.000 0.000 0.280 372 L C -0.206 176.583 176.870 -0.136 0.000 1.223 372 L CA 0.345 55.101 54.840 -0.140 0.000 0.864 372 L CB 0.357 42.312 42.059 -0.173 0.000 1.118 372 L HN 0.472 nan 8.230 nan 0.000 0.494 373 L N 5.403 126.560 121.223 -0.111 0.000 2.287 373 L HA 0.433 4.773 4.340 0.000 0.000 0.287 373 L C -0.651 176.163 176.870 -0.093 0.000 1.022 373 L CA -0.289 54.493 54.840 -0.096 0.000 0.814 373 L CB 1.089 43.106 42.059 -0.070 0.000 1.217 373 L HN 0.456 nan 8.230 nan 0.000 0.420 374 L N 3.590 124.753 121.223 -0.099 0.000 2.319 374 L HA 0.305 4.646 4.340 0.000 0.000 0.281 374 L C 0.270 177.113 176.870 -0.044 0.000 1.005 374 L CA -0.640 54.154 54.840 -0.076 0.000 0.828 374 L CB 1.807 43.806 42.059 -0.101 0.000 1.227 374 L HN 0.542 nan 8.230 nan 0.000 0.415 375 D N 1.628 122.012 120.400 -0.025 0.000 2.088 375 D HA -0.115 4.526 4.640 0.000 0.000 0.191 375 D C 0.617 176.926 176.300 0.014 0.000 0.992 375 D CA 1.800 55.795 54.000 -0.007 0.000 0.831 375 D CB 0.234 41.032 40.800 -0.003 0.000 0.973 375 D HN 0.522 nan 8.370 nan 0.000 0.447 376 N N -3.171 115.549 118.700 0.033 0.000 3.387 376 N HA 0.090 4.830 4.740 0.000 0.000 0.322 376 N C 0.090 175.663 175.510 0.106 0.000 1.588 376 N CA -0.688 52.408 53.050 0.076 0.000 0.778 376 N CB -0.131 38.409 38.487 0.088 0.000 1.883 376 N HN -0.079 nan 8.380 nan 0.000 0.628 377 Y N 0.537 120.859 120.300 0.037 0.000 2.096 377 Y HA -0.274 4.277 4.550 0.000 0.000 0.278 377 Y C 1.803 177.733 175.900 0.051 0.000 1.192 377 Y CA 2.990 61.120 58.100 0.050 0.000 1.143 377 Y CB -0.826 37.656 38.460 0.037 0.000 0.963 377 Y HN 0.569 nan 8.280 nan 0.000 0.505 378 T N 0.215 114.801 114.554 0.053 0.000 2.665 378 T HA -0.224 4.126 4.350 0.000 0.000 0.268 378 T C 1.441 176.080 174.700 -0.102 0.000 1.035 378 T CA 1.695 63.772 62.100 -0.038 0.000 1.151 378 T CB -0.403 68.498 68.868 0.055 0.000 0.862 378 T HN 0.491 nan 8.240 nan 0.000 0.438 379 D N 0.792 121.161 120.400 -0.050 0.000 2.149 379 D HA -0.009 4.631 4.640 0.000 0.000 0.201 379 D C 2.440 178.726 176.300 -0.024 0.000 0.972 379 D CA 0.713 54.692 54.000 -0.034 0.000 0.835 379 D CB -0.141 40.647 40.800 -0.020 0.000 0.966 379 D HN 0.362 nan 8.370 nan 0.000 0.476 380 R N 0.278 120.761 120.500 -0.029 0.000 2.066 380 R HA -0.088 4.252 4.340 0.000 0.000 0.232 380 R C 2.326 178.637 176.300 0.018 0.000 1.131 380 R CA 0.579 56.741 56.100 0.104 0.000 0.955 380 R CB -0.365 30.027 30.300 0.153 0.000 0.851 380 R HN 0.112 nan 8.270 nan 0.000 0.432 381 I N 1.507 121.908 120.570 -0.282 0.000 2.493 381 I HA -0.240 3.930 4.170 0.000 0.000 0.254 381 I C 2.395 178.432 176.117 -0.132 0.000 1.160 381 I CA 1.404 62.520 61.300 -0.306 0.000 1.445 381 I CB -0.298 37.323 38.000 -0.632 0.000 1.086 381 I HN 0.163 nan 8.210 nan 0.000 0.433 382 Q N -0.411 119.335 119.800 -0.090 0.000 2.079 382 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 382 Q C 2.142 178.166 176.000 0.041 0.000 0.974 382 Q CA 2.011 57.800 55.803 -0.023 0.000 0.840 382 Q CB 0.010 28.737 28.738 -0.018 0.000 0.898 382 Q HN 0.402 nan 8.270 nan 0.000 0.430 383 V N 0.936 120.905 119.914 0.091 0.000 2.358 383 V HA -0.257 3.863 4.120 0.000 0.000 0.246 383 V C 2.285 178.497 176.094 0.197 0.000 1.047 383 V CA 1.458 63.880 62.300 0.203 0.000 1.035 383 V CB -0.473 31.521 31.823 0.286 0.000 0.658 383 V HN 0.387 nan 8.190 nan 0.000 0.452 384 L N -0.695 120.559 121.223 0.050 0.000 2.046 384 L HA -0.155 4.186 4.340 0.000 0.000 0.208 384 L C 2.787 179.632 176.870 -0.042 0.000 1.077 384 L CA 1.584 56.372 54.840 -0.087 0.000 0.747 384 L CB -0.610 41.311 42.059 -0.229 0.000 0.896 384 L HN 0.206 nan 8.230 nan 0.000 0.432 385 R N -0.063 120.426 120.500 -0.019 0.000 2.083 385 R HA -0.149 4.191 4.340 0.000 0.000 0.237 385 R C 2.116 178.420 176.300 0.007 0.000 1.137 385 R CA 1.493 57.587 56.100 -0.010 0.000 0.951 385 R CB -0.408 29.886 30.300 -0.011 0.000 0.851 385 R HN 0.462 nan 8.270 nan 0.000 0.434 386 N N 0.538 119.263 118.700 0.041 0.000 2.244 386 N HA -0.157 4.583 4.740 0.000 0.000 0.183 386 N C 1.783 177.216 175.510 -0.127 0.000 1.016 386 N CA 0.953 54.036 53.050 0.056 0.000 0.866 386 N CB -0.035 38.545 38.487 0.154 0.000 0.980 386 N HN 0.269 nan 8.380 nan 0.000 0.430 387 M N 0.781 120.285 119.600 -0.160 0.000 2.099 387 M HA -0.114 4.366 4.480 0.000 0.000 0.262 387 M C 1.760 177.861 176.300 -0.332 0.000 1.067 387 M CA 1.308 56.326 55.300 -0.470 0.000 1.124 387 M CB 0.071 32.563 32.600 -0.180 0.000 1.353 387 M HN -0.152 nan 8.290 nan 0.000 0.410 388 V N -0.055 119.761 119.914 -0.162 0.000 2.427 388 V HA -0.271 3.849 4.120 0.000 0.000 0.248 388 V C 2.368 178.397 176.094 -0.109 0.000 1.051 388 V CA 2.226 64.448 62.300 -0.129 0.000 1.048 388 V CB -1.262 30.509 31.823 -0.086 0.000 0.666 388 V HN 0.607 nan 8.190 nan 0.000 0.456 389 H N -0.375 118.589 119.070 -0.177 0.000 2.357 389 H HA -0.164 4.393 4.556 0.001 0.000 0.301 389 H C 2.253 177.474 175.328 -0.179 0.000 1.082 389 H CA 2.124 58.097 56.048 -0.124 0.000 1.342 389 H CB -0.627 29.096 29.762 -0.065 0.000 1.389 389 H HN 0.401 nan 8.280 nan 0.000 0.511 390 C N 0.475 119.507 119.300 -0.446 0.000 2.429 390 C HA -0.042 4.418 4.460 0.000 0.000 0.277 390 C C 3.122 177.996 174.990 -0.193 0.000 1.262 390 C CA 1.074 59.666 59.018 -0.711 0.000 1.733 390 C CB -1.373 25.491 27.740 -1.460 0.000 2.010 390 C HN 0.780 nan 8.230 nan 0.000 0.483 391 A N 0.315 123.045 122.820 -0.150 0.000 1.902 391 A HA -0.251 4.069 4.320 0.000 0.000 0.217 391 A C 1.860 179.422 177.584 -0.036 0.000 1.181 391 A CA 2.360 54.399 52.037 0.002 0.000 0.623 391 A CB -0.749 18.213 19.000 -0.062 0.000 0.818 391 A HN 0.560 nan 8.150 nan 0.000 0.443 392 D N -0.368 119.983 120.400 -0.082 0.000 2.178 392 D HA -0.067 4.574 4.640 0.000 0.000 0.201 392 D C 1.182 177.534 176.300 0.088 0.000 0.980 392 D CA 0.841 54.849 54.000 0.013 0.000 0.842 392 D CB -0.111 40.712 40.800 0.037 0.000 0.948 392 D HN 0.394 nan 8.370 nan 0.000 0.472 393 L N 0.391 121.621 121.223 0.012 0.000 2.912 393 L HA 0.191 4.531 4.340 0.000 0.000 0.240 393 L C 1.363 178.348 176.870 0.192 0.000 1.262 393 L CA 0.056 54.931 54.840 0.057 0.000 1.058 393 L CB 0.060 42.034 42.059 -0.141 0.000 1.383 393 L HN 0.034 nan 8.230 nan 0.000 0.512 394 S N -2.964 112.831 115.700 0.157 0.000 2.548 394 S HA -0.019 4.452 4.470 0.000 0.000 0.215 394 S C 1.203 175.733 174.600 -0.118 0.000 0.976 394 S CA -0.100 58.185 58.200 0.142 0.000 0.908 394 S CB -0.211 63.117 63.200 0.215 0.000 0.781 394 S HN 0.495 nan 8.310 nan 0.000 0.519 395 N N 3.059 121.667 118.700 -0.153 0.000 2.061 395 N HA -0.072 4.668 4.740 0.000 0.000 0.193 395 N C -1.324 173.976 175.510 -0.349 0.000 1.030 395 N CA 1.611 54.564 53.050 -0.161 0.000 0.856 395 N CB -0.951 37.539 38.487 0.006 0.000 1.023 395 N HN 0.433 nan 8.380 nan 0.000 0.424 396 P HA -0.059 nan 4.420 nan 0.000 0.234 396 P C 0.911 177.856 177.300 -0.591 0.000 1.167 396 P CA 1.152 63.489 63.100 -1.272 0.000 0.763 396 P CB -0.052 31.162 31.700 -0.810 0.000 0.835 397 T N -5.088 109.233 114.554 -0.387 0.000 3.107 397 T HA 0.146 4.497 4.350 0.000 0.000 0.249 397 T C 0.852 175.577 174.700 0.041 0.000 1.096 397 T CA -0.061 61.897 62.100 -0.238 0.000 1.012 397 T CB -0.222 68.363 68.868 -0.471 0.000 0.977 397 T HN -0.137 nan 8.240 nan 0.000 0.527 398 K N 2.559 122.940 120.400 -0.032 0.000 2.148 398 K HA 0.442 4.762 4.320 0.000 0.000 0.239 398 K C 0.702 177.345 176.600 0.072 0.000 1.018 398 K CA -0.316 55.975 56.287 0.007 0.000 0.923 398 K CB 1.026 33.509 32.500 -0.029 0.000 1.117 398 K HN 0.440 nan 8.250 nan 0.000 0.477 399 S N 0.155 115.895 115.700 0.067 0.000 2.550 399 S HA -0.090 4.380 4.470 0.000 0.000 0.285 399 S C 1.333 175.964 174.600 0.051 0.000 1.326 399 S CA -0.369 57.857 58.200 0.044 0.000 1.037 399 S CB 0.239 63.449 63.200 0.016 0.000 0.838 399 S HN 0.541 nan 8.310 nan 0.000 0.519 400 L N 1.770 122.979 121.223 -0.024 0.000 2.042 400 L HA -0.075 4.265 4.340 0.000 0.000 0.210 400 L C 2.617 179.374 176.870 -0.188 0.000 1.076 400 L CA 2.404 57.172 54.840 -0.121 0.000 0.749 400 L CB -1.182 40.660 42.059 -0.360 0.000 0.893 400 L HN 1.027 nan 8.230 nan 0.000 0.432 401 E N -0.611 119.477 120.200 -0.186 0.000 2.097 401 E HA -0.258 4.093 4.350 0.000 0.000 0.196 401 E C 2.190 178.666 176.600 -0.206 0.000 1.000 401 E CA 1.852 58.125 56.400 -0.213 0.000 0.804 401 E CB -0.189 29.408 29.700 -0.173 0.000 0.740 401 E HN 0.606 nan 8.360 nan 0.000 0.454 402 L N -0.156 121.016 121.223 -0.085 0.000 2.023 402 L HA -0.165 4.175 4.340 0.000 0.000 0.205 402 L C 2.664 179.591 176.870 0.096 0.000 1.073 402 L CA 1.081 55.899 54.840 -0.037 0.000 0.745 402 L CB -0.676 41.483 42.059 0.166 0.000 0.900 402 L HN 0.261 nan 8.230 nan 0.000 0.435 403 Y N 1.504 121.877 120.300 0.123 0.000 2.151 403 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 403 Y C 2.657 178.675 175.900 0.197 0.000 1.166 403 Y CA 1.472 59.733 58.100 0.270 0.000 1.163 403 Y CB -0.470 38.111 38.460 0.201 0.000 0.974 403 Y HN 0.036 nan 8.280 nan 0.000 0.511 404 R N -0.223 120.253 120.500 -0.041 0.000 2.096 404 R HA -0.176 4.165 4.340 0.000 0.000 0.235 404 R C 2.332 178.566 176.300 -0.112 0.000 1.127 404 R CA 1.728 57.742 56.100 -0.143 0.000 0.968 404 R CB -0.247 29.886 30.300 -0.280 0.000 0.861 404 R HN 0.522 nan 8.270 nan 0.000 0.440 405 Q N -0.911 118.743 119.800 -0.243 0.000 2.119 405 Q HA -0.167 4.174 4.340 0.000 0.000 0.201 405 Q C 1.746 177.660 176.000 -0.142 0.000 0.972 405 Q CA 1.414 56.980 55.803 -0.395 0.000 0.847 405 Q CB -0.083 28.054 28.738 -1.002 0.000 0.903 405 Q HN 0.471 nan 8.270 nan 0.000 0.433 406 W N 0.427 121.826 121.300 0.166 0.000 2.363 406 W HA -0.150 4.510 4.660 0.000 0.000 0.296 406 W C 2.365 178.981 176.519 0.162 0.000 1.212 406 W CA 0.967 58.470 57.345 0.263 0.000 1.260 406 W CB -0.163 29.511 29.460 0.356 0.000 1.131 406 W HN 0.079 nan 8.180 nan 0.000 0.530 407 T N -0.063 114.666 114.554 0.291 0.000 2.777 407 T HA -0.190 4.160 4.350 0.000 0.000 0.266 407 T C 1.114 175.789 174.700 -0.042 0.000 1.040 407 T CA 1.671 63.804 62.100 0.056 0.000 1.141 407 T CB -0.505 68.351 68.868 -0.020 0.000 0.868 407 T HN 0.031 nan 8.240 nan 0.000 0.444 408 D N 0.972 121.361 120.400 -0.017 0.000 2.133 408 D HA -0.076 4.564 4.640 0.000 0.000 0.195 408 D C 2.381 178.642 176.300 -0.065 0.000 0.997 408 D CA 1.094 55.059 54.000 -0.058 0.000 0.840 408 D CB -0.173 40.586 40.800 -0.069 0.000 0.947 408 D HN 0.342 nan 8.370 nan 0.000 0.452 409 R N -0.227 120.287 120.500 0.022 0.000 2.062 409 R HA -0.033 4.307 4.340 0.000 0.000 0.229 409 R C 2.382 178.672 176.300 -0.016 0.000 1.128 409 R CA 0.446 56.592 56.100 0.078 0.000 0.960 409 R CB -0.346 30.102 30.300 0.246 0.000 0.855 409 R HN 0.111 nan 8.270 nan 0.000 0.432 410 I N 0.637 121.125 120.570 -0.137 0.000 2.286 410 I HA -0.247 3.924 4.170 0.000 0.000 0.248 410 I C 1.822 177.480 176.117 -0.764 0.000 1.115 410 I CA 1.491 62.384 61.300 -0.679 0.000 1.392 410 I CB 0.045 37.387 38.000 -1.097 0.000 1.065 410 I HN 0.129 nan 8.210 nan 0.000 0.418 411 M N -0.531 118.715 119.600 -0.590 0.000 2.254 411 M HA -0.146 4.334 4.480 0.000 0.000 0.265 411 M C 2.187 178.112 176.300 -0.626 0.000 1.066 411 M CA 1.316 56.166 55.300 -0.751 0.000 1.123 411 M CB -1.451 30.723 32.600 -0.710 0.000 1.388 411 M HN 0.357 nan 8.290 nan 0.000 0.425 412 E N 0.403 120.424 120.200 -0.298 0.000 2.077 412 E HA -0.232 4.119 4.350 0.000 0.000 0.193 412 E C 1.965 178.550 176.600 -0.025 0.000 0.989 412 E CA 1.357 57.697 56.400 -0.100 0.000 0.800 412 E CB 0.091 29.771 29.700 -0.033 0.000 0.746 412 E HN 0.580 nan 8.360 nan 0.000 0.452 413 E N -0.641 119.533 120.200 -0.044 0.000 2.047 413 E HA -0.179 4.171 4.350 0.000 0.000 0.191 413 E C 1.881 178.589 176.600 0.180 0.000 0.987 413 E CA 1.013 57.452 56.400 0.065 0.000 0.799 413 E CB -0.097 29.646 29.700 0.071 0.000 0.752 413 E HN 0.215 nan 8.360 nan 0.000 0.449 414 F N 0.267 120.141 119.950 -0.126 0.000 2.095 414 F HA -0.196 4.331 4.527 0.001 0.000 0.298 414 F C 2.200 178.045 175.800 0.076 0.000 1.104 414 F CA 0.921 58.869 58.000 -0.087 0.000 1.232 414 F CB -0.995 37.893 39.000 -0.187 0.000 0.987 414 F HN 0.133 nan 8.300 nan 0.000 0.475 415 F N 0.481 120.513 119.950 0.137 0.000 2.171 415 F HA -0.187 4.340 4.527 0.000 0.000 0.300 415 F C 2.446 178.246 175.800 0.001 0.000 1.090 415 F CA 0.861 58.881 58.000 0.033 0.000 1.293 415 F CB -1.509 37.491 39.000 -0.001 0.000 1.013 415 F HN 0.145 nan 8.300 nan 0.000 0.486 416 Q N -0.238 119.680 119.800 0.196 0.000 2.119 416 Q HA -0.246 4.094 4.340 0.000 0.000 0.201 416 Q C 2.248 178.263 176.000 0.024 0.000 0.972 416 Q CA 1.472 57.329 55.803 0.090 0.000 0.847 416 Q CB -0.376 28.403 28.738 0.068 0.000 0.903 416 Q HN 0.550 nan 8.270 nan 0.000 0.433 417 Q N -0.075 119.725 119.800 -0.000 0.000 2.084 417 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 417 Q C 1.983 177.954 176.000 -0.049 0.000 0.978 417 Q CA 1.522 57.237 55.803 -0.147 0.000 0.844 417 Q CB -0.246 28.377 28.738 -0.193 0.000 0.898 417 Q HN 0.398 nan 8.270 nan 0.000 0.426 418 G N 0.501 109.321 108.800 0.035 0.000 2.422 418 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 418 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 418 G C 0.904 175.830 174.900 0.043 0.000 1.146 418 G CA 1.029 46.157 45.100 0.046 0.000 0.769 418 G HN 0.383 nan 8.290 nan 0.000 0.547 419 D N 0.567 120.989 120.400 0.036 0.000 2.144 419 D HA -0.031 4.610 4.640 0.000 0.000 0.200 419 D C 2.448 178.784 176.300 0.060 0.000 0.978 419 D CA 0.783 54.805 54.000 0.037 0.000 0.833 419 D CB -0.124 40.694 40.800 0.030 0.000 0.961 419 D HN 0.291 nan 8.370 nan 0.000 0.470 420 K N 0.518 120.954 120.400 0.060 0.000 2.057 420 K HA -0.099 4.221 4.320 0.000 0.000 0.206 420 K C 2.074 178.795 176.600 0.202 0.000 1.050 420 K CA 0.856 57.210 56.287 0.113 0.000 0.935 420 K CB 0.023 32.555 32.500 0.054 0.000 0.715 420 K HN 0.196 nan 8.250 nan 0.000 0.439 421 E N 0.383 120.712 120.200 0.215 0.000 2.051 421 E HA -0.202 4.148 4.350 0.000 0.000 0.192 421 E C 2.147 178.814 176.600 0.110 0.000 0.991 421 E CA 1.019 57.545 56.400 0.210 0.000 0.799 421 E CB -0.007 29.798 29.700 0.175 0.000 0.748 421 E HN 0.172 nan 8.360 nan 0.000 0.449 422 R N 1.094 121.645 120.500 0.086 0.000 2.083 422 R HA -0.196 4.144 4.340 0.000 0.000 0.237 422 R C 2.051 178.385 176.300 0.057 0.000 1.137 422 R CA 1.726 57.864 56.100 0.063 0.000 0.951 422 R CB -0.003 30.337 30.300 0.065 0.000 0.851 422 R HN 0.175 nan 8.270 nan 0.000 0.434 423 E N -0.185 120.054 120.200 0.065 0.000 2.085 423 E HA -0.213 4.137 4.350 0.000 0.000 0.194 423 E C 1.830 178.459 176.600 0.048 0.000 0.994 423 E CA 1.301 57.734 56.400 0.055 0.000 0.801 423 E CB -0.001 29.737 29.700 0.062 0.000 0.743 423 E HN 0.334 nan 8.360 nan 0.000 0.453 424 R N -0.462 120.073 120.500 0.059 0.000 2.320 424 R HA 0.080 4.420 4.340 0.000 0.000 0.211 424 R C 1.025 177.335 176.300 0.017 0.000 0.931 424 R CA 0.433 56.555 56.100 0.035 0.000 1.071 424 R CB 0.354 30.674 30.300 0.033 0.000 1.025 424 R HN 0.223 nan 8.270 nan 0.000 0.495 425 G N 1.852 110.665 108.800 0.023 0.000 2.179 425 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 425 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 425 G C 0.251 175.154 174.900 0.006 0.000 1.010 425 G CA 0.705 45.813 45.100 0.013 0.000 0.736 425 G HN 0.286 nan 8.290 nan 0.000 0.513 426 M N -0.663 118.942 119.600 0.009 0.000 2.267 426 M HA 0.582 5.062 4.480 0.000 0.000 0.303 426 M C 0.373 176.681 176.300 0.013 0.000 1.164 426 M CA -0.668 54.630 55.300 -0.003 0.000 1.060 426 M CB 0.686 33.271 32.600 -0.025 0.000 1.455 426 M HN 0.105 nan 8.290 nan 0.000 0.483 427 E N 1.431 121.635 120.200 0.006 0.000 2.384 427 E HA 0.185 4.536 4.350 0.000 0.000 0.266 427 E C -0.718 175.894 176.600 0.020 0.000 1.012 427 E CA -0.365 56.043 56.400 0.013 0.000 0.901 427 E CB 0.725 30.430 29.700 0.010 0.000 0.967 427 E HN 0.357 nan 8.360 nan 0.000 0.435 428 I N 2.489 123.072 120.570 0.022 0.000 2.396 428 I HA 0.008 4.178 4.170 0.000 0.000 0.289 428 I C 0.374 176.490 176.117 -0.001 0.000 1.056 428 I CA -0.148 61.165 61.300 0.022 0.000 1.365 428 I CB 0.332 38.348 38.000 0.027 0.000 1.407 428 I HN 0.297 nan 8.210 nan 0.000 0.509 429 S N 9.433 125.121 115.700 -0.021 0.000 2.515 429 S HA 0.094 4.564 4.470 0.000 0.000 0.285 429 S C -1.162 173.402 174.600 -0.061 0.000 1.265 429 S CA -0.736 57.418 58.200 -0.077 0.000 1.079 429 S CB 0.374 63.492 63.200 -0.137 0.000 0.877 429 S HN 0.484 nan 8.310 nan 0.000 0.493 430 P HA -0.150 nan 4.420 nan 0.000 0.216 430 P C 0.582 177.889 177.300 0.011 0.000 1.157 430 P CA 1.325 64.415 63.100 -0.016 0.000 0.880 430 P CB 0.147 31.838 31.700 -0.014 0.000 0.791 434 K N 2.031 121.872 120.400 -0.932 0.000 2.280 434 K HA -0.137 4.183 4.320 0.000 0.000 0.202 434 K C 0.672 176.810 176.600 -0.769 0.000 1.047 434 K CA 0.936 56.320 56.287 -1.506 0.000 0.942 434 K CB -0.096 31.605 32.500 -1.332 0.000 0.739 434 K HN 0.398 nan 8.250 nan 0.000 0.457 435 H N 0.299 119.185 119.070 -0.307 0.000 2.548 435 H HA 0.089 4.645 4.556 0.000 0.000 0.268 435 H C 0.795 176.059 175.328 -0.107 0.000 0.975 435 H CA 1.269 57.219 56.048 -0.163 0.000 1.195 435 H CB 0.695 30.393 29.762 -0.108 0.000 1.397 435 H HN 0.371 nan 8.280 nan 0.000 0.572 436 T N -0.987 113.554 114.554 -0.023 0.000 3.105 436 T HA 0.269 4.620 4.350 0.000 0.000 0.257 436 T C 1.043 175.763 174.700 0.032 0.000 0.949 436 T CA 0.231 62.342 62.100 0.017 0.000 0.959 436 T CB 0.254 69.139 68.868 0.029 0.000 1.205 436 T HN 0.281 nan 8.240 nan 0.000 0.496 437 A N 2.191 125.034 122.820 0.037 0.000 2.488 437 A HA 0.550 4.870 4.320 0.000 0.000 0.249 437 A C 0.534 178.221 177.584 0.173 0.000 1.083 437 A CA -0.131 51.988 52.037 0.137 0.000 0.768 437 A CB 0.065 19.221 19.000 0.259 0.000 1.017 437 A HN 0.274 nan 8.150 nan 0.000 0.496 438 S N 2.578 118.369 115.700 0.150 0.000 2.465 438 S HA 0.258 4.728 4.470 0.000 0.000 0.279 438 S C 1.188 175.883 174.600 0.158 0.000 1.201 438 S CA -0.599 57.686 58.200 0.142 0.000 1.053 438 S CB 0.494 63.762 63.200 0.113 0.000 0.953 438 S HN 0.611 nan 8.310 nan 0.000 0.488 439 V N 5.387 125.396 119.914 0.159 0.000 2.343 439 V HA -0.109 4.012 4.120 0.000 0.000 0.247 439 V C 2.199 178.327 176.094 0.056 0.000 1.051 439 V CA 2.035 64.393 62.300 0.097 0.000 1.036 439 V CB -0.811 31.069 31.823 0.094 0.000 0.654 439 V HN 0.769 nan 8.190 nan 0.000 0.451 440 E N 0.218 120.488 120.200 0.117 0.000 2.047 440 E HA -0.142 4.208 4.350 0.000 0.000 0.191 440 E C 2.233 178.898 176.600 0.108 0.000 0.987 440 E CA 1.041 57.539 56.400 0.163 0.000 0.799 440 E CB -0.301 29.503 29.700 0.174 0.000 0.752 440 E HN 0.516 nan 8.360 nan 0.000 0.449 441 K N 0.299 120.771 120.400 0.119 0.000 2.097 441 K HA -0.037 4.283 4.320 0.000 0.000 0.206 441 K C 2.275 178.989 176.600 0.190 0.000 1.049 441 K CA 1.295 57.669 56.287 0.144 0.000 0.933 441 K CB -0.118 32.471 32.500 0.148 0.000 0.717 441 K HN -0.032 nan 8.250 nan 0.000 0.442 442 S N 1.006 116.817 115.700 0.185 0.000 2.383 442 S HA -0.117 4.353 4.470 0.000 0.000 0.227 442 S C 1.873 176.631 174.600 0.264 0.000 1.026 442 S CA 1.005 59.376 58.200 0.284 0.000 0.981 442 S CB -0.068 63.248 63.200 0.193 0.000 0.818 442 S HN 0.257 nan 8.310 nan 0.000 0.472 443 Q N 0.729 120.551 119.800 0.037 0.000 2.123 443 Q HA 0.037 4.378 4.340 0.000 0.000 0.199 443 Q C 2.432 178.472 176.000 0.065 0.000 0.966 443 Q CA 0.819 56.608 55.803 -0.023 0.000 0.845 443 Q CB -0.814 27.547 28.738 -0.628 0.000 0.907 443 Q HN 0.416 nan 8.270 nan 0.000 0.439 444 V N 0.440 120.391 119.914 0.062 0.000 2.287 444 V HA -0.218 3.902 4.120 0.000 0.000 0.248 444 V C 2.292 178.363 176.094 -0.039 0.000 1.053 444 V CA 2.059 64.393 62.300 0.056 0.000 1.027 444 V CB -1.195 30.679 31.823 0.086 0.000 0.646 444 V HN 0.441 nan 8.190 nan 0.000 0.447 445 G N -1.030 107.782 108.800 0.021 0.000 2.402 445 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 445 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 445 G C 1.535 175.926 174.900 -0.848 0.000 1.162 445 G CA 0.895 45.918 45.100 -0.128 0.000 0.777 445 G HN 0.434 nan 8.290 nan 0.000 0.539 446 F N 1.641 121.025 119.950 -0.943 0.000 2.095 446 F HA -0.051 4.476 4.527 0.000 0.000 0.298 446 F C 2.471 178.049 175.800 -0.370 0.000 1.104 446 F CA 1.008 58.573 58.000 -0.724 0.000 1.232 446 F CB -0.446 38.496 39.000 -0.096 0.000 0.987 446 F HN 0.116 nan 8.300 nan 0.000 0.475 447 I N -0.067 120.344 120.570 -0.266 0.000 2.163 447 I HA -0.297 3.873 4.170 0.000 0.000 0.240 447 I C 2.137 178.100 176.117 -0.256 0.000 1.081 447 I CA 1.621 62.762 61.300 -0.265 0.000 1.353 447 I CB -0.611 37.328 38.000 -0.101 0.000 1.054 447 I HN 0.036 nan 8.210 nan 0.000 0.407 448 D N 0.158 120.335 120.400 -0.372 0.000 2.123 448 D HA -0.197 4.444 4.640 0.000 0.000 0.196 448 D C 1.881 177.845 176.300 -0.561 0.000 0.992 448 D CA 1.838 55.498 54.000 -0.567 0.000 0.833 448 D CB -0.200 40.020 40.800 -0.967 0.000 0.954 448 D HN 0.460 nan 8.370 nan 0.000 0.455 449 Y N -1.012 119.220 120.300 -0.114 0.000 2.458 449 Y HA 0.179 4.729 4.550 0.001 0.000 0.254 449 Y C 1.810 177.738 175.900 0.047 0.000 1.120 449 Y CA -0.319 57.776 58.100 -0.008 0.000 1.282 449 Y CB 0.839 39.314 38.460 0.026 0.000 1.109 449 Y HN -0.087 nan 8.280 nan 0.000 0.526 450 I N -2.140 118.440 120.570 0.017 0.000 3.623 450 I HA -0.013 4.157 4.170 0.000 0.000 0.253 450 I C 1.893 177.947 176.117 -0.106 0.000 1.144 450 I CA 0.482 61.771 61.300 -0.018 0.000 1.461 450 I CB -0.817 37.117 38.000 -0.111 0.000 1.575 450 I HN -0.119 nan 8.210 nan 0.000 0.445 451 V N 1.135 120.856 119.914 -0.323 0.000 2.307 451 V HA -0.265 3.855 4.120 0.000 0.000 0.245 451 V C 2.579 178.715 176.094 0.070 0.000 1.045 451 V CA 2.315 64.488 62.300 -0.211 0.000 1.024 451 V CB -1.006 30.523 31.823 -0.490 0.000 0.651 451 V HN 0.478 nan 8.190 nan 0.000 0.449 452 H N 1.090 120.129 119.070 -0.051 0.000 2.321 452 H HA -0.079 4.477 4.556 0.000 0.000 0.300 452 H C -0.180 175.200 175.328 0.087 0.000 1.087 452 H CA 2.062 58.126 56.048 0.027 0.000 1.319 452 H CB -1.122 28.616 29.762 -0.041 0.000 1.379 452 H HN 0.315 nan 8.280 nan 0.000 0.501 453 P HA -0.164 nan 4.420 nan 0.000 0.216 453 P C 1.634 178.947 177.300 0.021 0.000 1.150 453 P CA 1.168 64.297 63.100 0.048 0.000 0.837 453 P CB -0.057 31.732 31.700 0.149 0.000 0.786 454 L N -1.904 119.359 121.223 0.067 0.000 2.027 454 L HA -0.026 4.314 4.340 0.000 0.000 0.206 454 L C 2.024 178.855 176.870 -0.066 0.000 1.074 454 L CA 1.746 56.594 54.840 0.013 0.000 0.745 454 L CB -1.358 40.710 42.059 0.015 0.000 0.898 454 L HN -0.062 nan 8.230 nan 0.000 0.433 455 W N 0.292 121.551 121.300 -0.068 0.000 2.467 455 W HA -0.077 4.584 4.660 0.001 0.000 0.275 455 W C 2.591 179.068 176.519 -0.071 0.000 1.239 455 W CA 1.223 58.542 57.345 -0.043 0.000 1.266 455 W CB -0.056 29.345 29.460 -0.098 0.000 1.112 455 W HN 0.325 nan 8.180 nan 0.000 0.576 456 E N -0.324 119.847 120.200 -0.049 0.000 2.106 456 E HA -0.182 4.168 4.350 0.000 0.000 0.192 456 E C 1.740 178.331 176.600 -0.016 0.000 0.984 456 E CA 1.858 58.180 56.400 -0.130 0.000 0.806 456 E CB -0.110 29.398 29.700 -0.320 0.000 0.750 456 E HN 0.074 nan 8.360 nan 0.000 0.458 457 T N 0.629 115.184 114.554 0.001 0.000 2.857 457 T HA -0.135 4.215 4.350 0.000 0.000 0.266 457 T C 1.193 175.905 174.700 0.020 0.000 1.048 457 T CA 0.893 62.996 62.100 0.004 0.000 1.139 457 T CB -0.386 68.486 68.868 0.007 0.000 0.874 457 T HN 0.422 nan 8.240 nan 0.000 0.455 458 W N 2.220 123.445 121.300 -0.125 0.000 2.355 458 W HA -0.124 4.536 4.660 -0.000 0.000 0.309 458 W C 2.451 178.937 176.519 -0.056 0.000 1.206 458 W CA 1.278 58.537 57.345 -0.144 0.000 1.284 458 W CB -0.497 28.768 29.460 -0.325 0.000 1.145 458 W HN 0.288 nan 8.180 nan 0.000 0.502 459 A N 0.605 123.494 122.820 0.114 0.000 1.940 459 A HA -0.254 4.066 4.320 0.000 0.000 0.219 459 A C 1.709 179.240 177.584 -0.089 0.000 1.176 459 A CA 2.179 54.234 52.037 0.031 0.000 0.631 459 A CB -1.034 18.024 19.000 0.097 0.000 0.814 459 A HN 0.244 nan 8.150 nan 0.000 0.446 460 D N -0.573 119.774 120.400 -0.087 0.000 2.097 460 D HA -0.117 4.523 4.640 0.000 0.000 0.197 460 D C 1.862 178.063 176.300 -0.166 0.000 0.984 460 D CA 1.238 55.178 54.000 -0.099 0.000 0.826 460 D CB -0.355 40.401 40.800 -0.073 0.000 0.973 460 D HN 0.331 nan 8.370 nan 0.000 0.460 461 L N 0.644 121.714 121.223 -0.255 0.000 2.042 461 L HA -0.130 4.210 4.340 0.000 0.000 0.210 461 L C 1.784 178.429 176.870 -0.375 0.000 1.076 461 L CA 1.407 56.044 54.840 -0.339 0.000 0.749 461 L CB -0.141 41.620 42.059 -0.495 0.000 0.893 461 L HN 0.061 nan 8.230 nan 0.000 0.432 462 V N -1.846 117.803 119.914 -0.443 0.000 3.121 462 V HA 0.221 4.341 4.120 0.000 0.000 0.344 462 V C 0.532 176.513 176.094 -0.187 0.000 1.390 462 V CA -0.515 61.580 62.300 -0.341 0.000 1.177 462 V CB -1.046 30.518 31.823 -0.433 0.000 1.163 462 V HN 0.554 nan 8.190 nan 0.000 0.484 463 Q N 1.835 121.546 119.800 -0.149 0.000 2.349 463 Q HA 0.213 4.553 4.340 0.000 0.000 0.287 463 Q C -1.780 174.176 176.000 -0.073 0.000 1.044 463 Q CA -0.571 55.178 55.803 -0.089 0.000 0.918 463 Q CB 0.234 28.930 28.738 -0.069 0.000 1.242 463 Q HN 0.436 nan 8.270 nan 0.000 0.405 464 P HA 0.109 nan 4.420 nan 0.000 0.259 464 P C -0.470 176.809 177.300 -0.035 0.000 1.530 464 P CA -0.143 62.933 63.100 -0.039 0.000 1.022 464 P CB 0.393 32.075 31.700 -0.029 0.000 1.514 465 D N 1.423 121.799 120.400 -0.041 0.000 2.182 465 D HA -0.130 4.510 4.640 0.000 0.000 0.201 465 D C 1.536 177.822 176.300 -0.023 0.000 0.986 465 D CA 1.391 55.373 54.000 -0.029 0.000 0.847 465 D CB -0.287 40.499 40.800 -0.023 0.000 0.942 465 D HN 0.264 nan 8.370 nan 0.000 0.467 466 A N 0.174 122.997 122.820 0.005 0.000 2.423 466 A HA 0.066 4.386 4.320 0.000 0.000 0.246 466 A C 1.816 179.394 177.584 -0.009 0.000 1.278 466 A CA -0.080 51.974 52.037 0.028 0.000 0.903 466 A CB 0.207 19.344 19.000 0.228 0.000 0.997 466 A HN -0.069 nan 8.150 nan 0.000 0.510 467 Q N 1.031 120.820 119.800 -0.018 0.000 2.084 467 Q HA -0.177 4.164 4.340 0.000 0.000 0.202 467 Q C 1.078 177.057 176.000 -0.035 0.000 0.978 467 Q CA 2.218 58.012 55.803 -0.014 0.000 0.844 467 Q CB -0.237 28.495 28.738 -0.010 0.000 0.898 467 Q HN 0.581 nan 8.270 nan 0.000 0.426 468 D N -0.365 120.000 120.400 -0.058 0.000 2.123 468 D HA -0.152 4.488 4.640 0.000 0.000 0.196 468 D C 1.861 178.101 176.300 -0.100 0.000 0.992 468 D CA 1.131 55.093 54.000 -0.064 0.000 0.833 468 D CB -0.147 40.612 40.800 -0.067 0.000 0.954 468 D HN 0.349 nan 8.370 nan 0.000 0.455 469 I N 0.173 120.630 120.570 -0.189 0.000 2.226 469 I HA -0.243 3.927 4.170 0.000 0.000 0.245 469 I C 2.138 178.136 176.117 -0.198 0.000 1.100 469 I CA 0.408 61.533 61.300 -0.292 0.000 1.374 469 I CB 0.038 37.698 38.000 -0.566 0.000 1.057 469 I HN 0.002 nan 8.210 nan 0.000 0.413 470 L N 0.328 121.492 121.223 -0.098 0.000 2.083 470 L HA -0.240 4.100 4.340 0.000 0.000 0.209 470 L C 1.997 178.875 176.870 0.013 0.000 1.083 470 L CA 1.869 56.705 54.840 -0.007 0.000 0.752 470 L CB -1.036 41.054 42.059 0.051 0.000 0.899 470 L HN 0.231 nan 8.230 nan 0.000 0.433 471 D N -1.583 118.813 120.400 -0.006 0.000 2.144 471 D HA -0.121 4.519 4.640 0.000 0.000 0.200 471 D C 2.072 178.375 176.300 0.005 0.000 0.978 471 D CA 1.467 55.471 54.000 0.007 0.000 0.833 471 D CB -0.057 40.744 40.800 0.003 0.000 0.961 471 D HN 0.263 nan 8.370 nan 0.000 0.470 472 T N 1.299 115.845 114.554 -0.014 0.000 2.777 472 T HA -0.118 4.233 4.350 0.000 0.000 0.266 472 T C 1.873 176.572 174.700 -0.000 0.000 1.040 472 T CA 0.369 62.468 62.100 -0.001 0.000 1.141 472 T CB -0.264 68.604 68.868 -0.001 0.000 0.868 472 T HN 0.014 nan 8.240 nan 0.000 0.444 473 L N 1.528 122.726 121.223 -0.042 0.000 2.042 473 L HA -0.061 4.279 4.340 0.000 0.000 0.210 473 L C 2.419 179.304 176.870 0.026 0.000 1.076 473 L CA 1.900 56.715 54.840 -0.042 0.000 0.749 473 L CB -0.696 41.325 42.059 -0.064 0.000 0.893 473 L HN 0.299 nan 8.230 nan 0.000 0.432 474 E N -1.032 119.184 120.200 0.028 0.000 2.077 474 E HA -0.237 4.113 4.350 0.000 0.000 0.193 474 E C 1.677 178.311 176.600 0.056 0.000 0.989 474 E CA 1.405 57.816 56.400 0.018 0.000 0.800 474 E CB -0.005 29.699 29.700 0.007 0.000 0.746 474 E HN 0.529 nan 8.360 nan 0.000 0.452 475 D N 0.404 120.844 120.400 0.067 0.000 2.117 475 D HA -0.139 4.501 4.640 0.000 0.000 0.197 475 D C 1.693 178.093 176.300 0.166 0.000 0.987 475 D CA 0.830 54.887 54.000 0.095 0.000 0.829 475 D CB -0.434 40.407 40.800 0.069 0.000 0.961 475 D HN 0.169 nan 8.370 nan 0.000 0.460 476 N N 0.599 119.412 118.700 0.189 0.000 2.166 476 N HA -0.130 4.610 4.740 0.000 0.000 0.186 476 N C 1.734 177.518 175.510 0.457 0.000 1.019 476 N CA 0.466 53.721 53.050 0.342 0.000 0.856 476 N CB -0.227 38.508 38.487 0.414 0.000 0.993 476 N HN 0.153 nan 8.380 nan 0.000 0.426 477 R N 1.125 121.810 120.500 0.308 0.000 2.081 477 R HA -0.016 4.325 4.340 0.000 0.000 0.235 477 R C 1.040 177.475 176.300 0.226 0.000 1.131 477 R CA 1.153 57.408 56.100 0.258 0.000 0.960 477 R CB -0.255 30.102 30.300 0.096 0.000 0.856 477 R HN 0.221 nan 8.270 nan 0.000 0.436 478 N N -0.136 118.667 118.700 0.171 0.000 2.244 478 N HA -0.181 4.559 4.740 0.000 0.000 0.183 478 N C 1.293 176.886 175.510 0.139 0.000 1.016 478 N CA 1.107 54.230 53.050 0.122 0.000 0.866 478 N CB -0.491 38.049 38.487 0.088 0.000 0.980 478 N HN 0.338 nan 8.380 nan 0.000 0.430 479 W N 0.897 122.211 121.300 0.024 0.000 2.378 479 W HA -0.134 4.526 4.660 0.000 0.000 0.313 479 W C 1.786 178.252 176.519 -0.089 0.000 1.197 479 W CA 1.152 58.460 57.345 -0.060 0.000 1.304 479 W CB -0.643 28.742 29.460 -0.125 0.000 1.148 479 W HN -0.013 nan 8.180 nan 0.000 0.494 480 Y N 0.661 121.085 120.300 0.205 0.000 2.207 480 Y HA -0.307 4.244 4.550 0.001 0.000 0.287 480 Y C 2.659 178.497 175.900 -0.103 0.000 1.156 480 Y CA 2.323 60.431 58.100 0.014 0.000 1.182 480 Y CB -1.211 37.348 38.460 0.166 0.000 0.979 480 Y HN 0.074 nan 8.280 nan 0.000 0.521 481 Q N 0.403 120.264 119.800 0.101 0.000 2.124 481 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 481 Q C 2.288 178.250 176.000 -0.063 0.000 0.977 481 Q CA 2.089 57.911 55.803 0.032 0.000 0.850 481 Q CB -0.504 28.259 28.738 0.042 0.000 0.901 481 Q HN 0.435 nan 8.270 nan 0.000 0.429 482 S N -1.044 114.567 115.700 -0.148 0.000 2.447 482 S HA -0.074 4.397 4.470 0.000 0.000 0.233 482 S C 1.621 176.051 174.600 -0.284 0.000 1.006 482 S CA 0.952 59.028 58.200 -0.207 0.000 0.957 482 S CB -0.175 62.883 63.200 -0.237 0.000 0.773 482 S HN 0.321 nan 8.310 nan 0.000 0.507 483 M N 1.088 120.452 119.600 -0.394 0.000 2.595 483 M HA 0.394 4.874 4.480 0.000 0.000 0.248 483 M C 0.190 176.394 176.300 -0.160 0.000 1.119 483 M CA 0.150 55.230 55.300 -0.367 0.000 1.079 483 M CB -0.917 31.353 32.600 -0.550 0.000 1.472 483 M HN 0.327 nan 8.290 nan 0.000 0.501 484 I N 1.751 122.265 120.570 -0.093 0.000 2.337 484 I HA 0.153 4.324 4.170 0.000 0.000 0.291 484 I C -1.597 174.500 176.117 -0.035 0.000 1.046 484 I CA -1.698 59.584 61.300 -0.029 0.000 1.324 484 I CB 0.437 38.443 38.000 0.010 0.000 1.409 484 I HN 0.016 nan 8.210 nan 0.000 0.494 500 Q N 1.480 121.345 119.800 0.109 0.000 2.170 500 Q HA 0.076 4.416 4.340 0.000 0.000 0.203 500 Q C 1.806 177.847 176.000 0.068 0.000 0.976 500 Q CA 2.737 58.596 55.803 0.094 0.000 0.858 500 Q CB -0.490 28.289 28.738 0.068 0.000 0.907 500 Q HN 0.831 nan 8.270 nan 0.000 0.433 501 G N -0.124 108.700 108.800 0.040 0.000 2.394 501 G HA2 -0.152 3.808 3.960 0.000 0.000 0.215 501 G HA3 -0.152 3.808 3.960 0.000 0.000 0.215 501 G C 1.137 176.021 174.900 -0.027 0.000 1.165 501 G CA 0.458 45.564 45.100 0.010 0.000 0.784 501 G HN 0.339 nan 8.290 nan 0.000 0.535 502 L N -0.142 121.023 121.223 -0.098 0.000 2.395 502 L HA 0.228 4.568 4.340 0.000 0.000 0.218 502 L C 2.593 179.307 176.870 -0.260 0.000 1.130 502 L CA 0.684 55.321 54.840 -0.339 0.000 0.826 502 L CB -0.536 41.051 42.059 -0.788 0.000 0.941 502 L HN 0.309 nan 8.230 nan 0.000 0.451 503 M N 0.107 119.723 119.600 0.027 0.000 2.099 503 M HA -0.187 4.293 4.480 0.000 0.000 0.262 503 M C 2.015 178.452 176.300 0.227 0.000 1.067 503 M CA 1.783 57.215 55.300 0.220 0.000 1.124 503 M CB 0.073 32.808 32.600 0.225 0.000 1.353 503 M HN 0.109 nan 8.290 nan 0.000 0.410 504 E N -0.521 119.768 120.200 0.148 0.000 2.107 504 E HA -0.198 4.153 4.350 0.000 0.000 0.191 504 E C 1.940 178.641 176.600 0.169 0.000 0.982 504 E CA 0.776 57.268 56.400 0.152 0.000 0.809 504 E CB -0.143 29.609 29.700 0.087 0.000 0.756 504 E HN 0.317 nan 8.360 nan 0.000 0.459 505 K N 0.680 121.146 120.400 0.111 0.000 2.026 505 K HA -0.166 4.154 4.320 0.000 0.000 0.208 505 K C 1.862 178.587 176.600 0.209 0.000 1.048 505 K CA 1.180 57.539 56.287 0.121 0.000 0.929 505 K CB -0.271 32.244 32.500 0.024 0.000 0.713 505 K HN 0.129 nan 8.250 nan 0.000 0.439 506 F N 1.866 121.879 119.950 0.105 0.000 2.325 506 F HA -0.095 4.432 4.527 0.000 0.000 0.299 506 F C 2.692 178.612 175.800 0.200 0.000 1.090 506 F CA 1.209 59.315 58.000 0.176 0.000 1.392 506 F CB 0.080 39.236 39.000 0.261 0.000 1.053 506 F HN 0.212 nan 8.300 nan 0.000 0.521 507 Q N -0.761 119.267 119.800 0.380 0.000 2.172 507 Q HA -0.218 4.122 4.340 0.000 0.000 0.200 507 Q C 2.152 178.276 176.000 0.206 0.000 0.964 507 Q CA 1.465 57.454 55.803 0.309 0.000 0.855 507 Q CB -0.313 28.621 28.738 0.326 0.000 0.918 507 Q HN 0.509 nan 8.270 nan 0.000 0.444 508 F N 1.453 121.437 119.950 0.056 0.000 2.163 508 F HA -0.093 4.434 4.527 0.000 0.000 0.297 508 F C 1.938 177.703 175.800 -0.058 0.000 1.094 508 F CA 1.089 59.092 58.000 0.005 0.000 1.290 508 F CB 0.061 39.062 39.000 0.001 0.000 1.017 508 F HN 0.014 nan 8.300 nan 0.000 0.483 509 E N 0.854 120.946 120.200 -0.179 0.000 2.118 509 E HA -0.184 4.167 4.350 0.000 0.000 0.195 509 E C 2.388 178.743 176.600 -0.409 0.000 0.992 509 E CA 1.381 57.556 56.400 -0.375 0.000 0.804 509 E CB -0.605 28.836 29.700 -0.431 0.000 0.741 509 E HN 0.482 nan 8.360 nan 0.000 0.458 510 L N 0.397 121.446 121.223 -0.291 0.000 2.095 510 L HA -0.094 4.246 4.340 0.000 0.000 0.204 510 L C 2.627 179.371 176.870 -0.209 0.000 1.080 510 L CA 1.683 56.399 54.840 -0.207 0.000 0.759 510 L CB -0.487 41.572 42.059 0.001 0.000 0.914 510 L HN 0.206 nan 8.230 nan 0.000 0.439 511 T N -3.671 110.784 114.554 -0.164 0.000 3.031 511 T HA 0.100 4.450 4.350 0.000 0.000 0.254 511 T C 1.137 175.704 174.700 -0.223 0.000 1.060 511 T CA -0.052 61.974 62.100 -0.125 0.000 1.135 511 T CB 0.035 68.898 68.868 -0.008 0.000 0.896 511 T HN 0.181 nan 8.240 nan 0.000 0.472 512 L N 1.239 122.178 121.223 -0.472 0.000 3.898 512 L HA -0.141 4.199 4.340 0.000 0.000 0.407 512 L C -0.039 176.713 176.870 -0.197 0.000 1.207 512 L CA 0.288 54.712 54.840 -0.693 0.000 0.931 512 L CB -1.944 39.854 42.059 -0.435 0.000 2.014 512 L HN 0.421 nan 8.230 nan 0.000 0.858 513 D N 0.000 120.411 120.400 0.018 0.000 6.856 513 D HA 0.000 4.640 4.640 0.000 0.000 0.175 513 D CA 0.000 54.097 54.000 0.162 0.000 0.868 513 D CB 0.000 40.870 40.800 0.116 0.000 0.688 513 D HN 0.000 nan 8.370 nan 0.000 0.683