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 1re3_1_E DATA FIRST_RESID 159 DATA SEQUENCE SNIPTNLRVL RSILENLRSK IQKLESDVSA QMEYCRTPCT VScNIPVVSG DATA SEQUENCE KEcEEIIRKG GETSEMYLIQ PDSSVKPYRV YcDMNTENGG WTVIQNRQDG DATA SEQUENCE SVDFGRKWDP YKQGFGNVAT NTDGKNYcGL PGEYWLGNDK ISQLTRMGPT DATA SEQUENCE ELLIEMEDWK GDKVKAHYGG FTVQNEANKY QISVNKYRGT AGNALMDGAS DATA SEQUENCE QLMGENRTMT IHNGMFFSTY DRDNDGWLTS DPRKQcSKEA GGGWWYNRcH DATA SEQUENCE AANPNGRYYW GGQYTWDMAK HGTDDGVVWM NWKGSWYSMR KMSMKIRPFF DATA SEQUENCE P 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 159 S HA 0.000 nan 4.470 nan 0.000 0.327 159 S C 0.000 174.599 174.600 -0.002 0.000 1.055 159 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 159 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 160 N N 2.441 121.139 118.700 -0.002 0.000 2.006 160 N HA -0.057 4.683 4.740 -0.000 0.000 0.196 160 N C 1.886 177.394 175.510 -0.002 0.000 1.070 160 N CA 1.837 54.886 53.050 -0.002 0.000 0.859 160 N CB -0.284 38.202 38.487 -0.002 0.000 1.060 160 N HN 0.540 nan 8.380 nan 0.000 0.424 161 I N -0.656 119.913 120.570 -0.003 0.000 3.226 161 I HA 0.116 4.286 4.170 -0.000 0.000 0.277 161 I C -1.264 174.851 176.117 -0.003 0.000 1.243 161 I CA 0.509 61.808 61.300 -0.003 0.000 1.459 161 I CB -2.080 35.918 38.000 -0.003 0.000 1.093 161 I HN 0.027 nan 8.210 nan 0.000 0.453 162 P HA -0.131 nan 4.420 nan 0.000 0.219 162 P C 1.453 178.752 177.300 -0.002 0.000 1.146 162 P CA 1.627 64.725 63.100 -0.002 0.000 0.808 162 P CB -0.209 31.490 31.700 -0.002 0.000 0.779 163 T N -0.306 114.247 114.554 -0.002 0.000 2.788 163 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 163 T C 1.535 176.233 174.700 -0.003 0.000 1.044 163 T CA 1.145 63.243 62.100 -0.002 0.000 1.139 163 T CB -1.098 67.769 68.868 -0.002 0.000 0.867 163 T HN 0.321 nan 8.240 nan 0.000 0.454 164 N N 0.735 119.434 118.700 -0.003 0.000 2.482 164 N HA 0.050 4.790 4.740 -0.000 0.000 0.220 164 N C -0.646 174.862 175.510 -0.003 0.000 1.255 164 N CA -0.237 52.811 53.050 -0.003 0.000 0.850 164 N CB -0.174 38.312 38.487 -0.003 0.000 1.127 164 N HN 0.128 nan 8.380 nan 0.000 0.475 165 L N 1.889 123.111 121.223 -0.003 0.000 2.959 165 L HA 0.226 4.566 4.340 -0.000 0.000 0.236 165 L C 1.111 177.979 176.870 -0.003 0.000 1.296 165 L CA -0.240 54.598 54.840 -0.003 0.000 1.047 165 L CB 0.536 42.593 42.059 -0.003 0.000 1.395 165 L HN 0.155 nan 8.230 nan 0.000 0.492 166 R N -0.163 120.335 120.500 -0.003 0.000 2.362 166 R HA 0.094 4.434 4.340 -0.000 0.000 0.227 166 R C 1.392 177.689 176.300 -0.004 0.000 0.905 166 R CA 0.951 57.048 56.100 -0.004 0.000 1.067 166 R CB -1.265 29.033 30.300 -0.004 0.000 1.078 166 R HN 0.307 nan 8.270 nan 0.000 0.516 167 V N -0.696 119.215 119.914 -0.004 0.000 2.515 167 V HA -0.127 3.993 4.120 -0.000 0.000 0.250 167 V C 1.956 178.047 176.094 -0.005 0.000 1.058 167 V CA 1.010 63.307 62.300 -0.005 0.000 1.064 167 V CB -0.625 31.195 31.823 -0.005 0.000 0.675 167 V HN 0.028 nan 8.190 nan 0.000 0.461 168 L N 0.398 121.619 121.223 -0.004 0.000 2.046 168 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 168 L C 2.888 179.755 176.870 -0.005 0.000 1.077 168 L CA 2.499 57.336 54.840 -0.004 0.000 0.747 168 L CB -1.062 40.995 42.059 -0.003 0.000 0.896 168 L HN 0.326 nan 8.230 nan 0.000 0.432 169 R N -1.000 119.497 120.500 -0.005 0.000 2.120 169 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 169 R C 2.546 178.842 176.300 -0.006 0.000 1.123 169 R CA 1.342 57.439 56.100 -0.005 0.000 0.975 169 R CB -0.150 30.147 30.300 -0.005 0.000 0.866 169 R HN 0.364 nan 8.270 nan 0.000 0.446 170 S N 0.226 115.923 115.700 -0.006 0.000 2.335 170 S HA -0.067 4.403 4.470 -0.000 0.000 0.217 170 S C 1.936 176.531 174.600 -0.008 0.000 1.032 170 S CA 1.053 59.249 58.200 -0.007 0.000 0.985 170 S CB -0.114 63.082 63.200 -0.007 0.000 0.896 170 S HN 0.272 nan 8.310 nan 0.000 0.445 171 I N 2.492 123.057 120.570 -0.009 0.000 2.127 171 I HA -0.129 4.041 4.170 -0.000 0.000 0.241 171 I C 2.420 178.531 176.117 -0.011 0.000 1.075 171 I CA 1.078 62.372 61.300 -0.010 0.000 1.334 171 I CB -1.735 36.259 38.000 -0.010 0.000 1.040 171 I HN 0.330 nan 8.210 nan 0.000 0.405 172 L N 0.759 121.977 121.223 -0.009 0.000 2.021 172 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 172 L C 2.608 179.472 176.870 -0.010 0.000 1.074 172 L CA 1.974 56.809 54.840 -0.009 0.000 0.760 172 L CB -1.263 40.792 42.059 -0.007 0.000 0.889 172 L HN 0.410 nan 8.230 nan 0.000 0.433 173 E N -0.669 119.525 120.200 -0.009 0.000 2.072 173 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 173 E C 1.888 178.481 176.600 -0.011 0.000 0.985 173 E CA 1.186 57.581 56.400 -0.009 0.000 0.801 173 E CB -0.120 29.576 29.700 -0.008 0.000 0.750 173 E HN 0.514 nan 8.360 nan 0.000 0.452 174 N N 0.941 119.634 118.700 -0.011 0.000 2.061 174 N HA -0.179 4.561 4.740 -0.000 0.000 0.193 174 N C 1.793 177.294 175.510 -0.015 0.000 1.030 174 N CA 1.106 54.148 53.050 -0.013 0.000 0.856 174 N CB -0.065 38.414 38.487 -0.013 0.000 1.023 174 N HN 0.058 nan 8.380 nan 0.000 0.424 175 L N -0.070 121.144 121.223 -0.015 0.000 2.093 175 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 175 L C 2.680 179.540 176.870 -0.016 0.000 1.085 175 L CA 0.887 55.717 54.840 -0.017 0.000 0.755 175 L CB -0.489 41.560 42.059 -0.017 0.000 0.904 175 L HN 0.288 nan 8.230 nan 0.000 0.435 176 R N -0.284 120.208 120.500 -0.014 0.000 2.105 176 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 176 R C 2.524 178.815 176.300 -0.015 0.000 1.135 176 R CA 1.815 57.907 56.100 -0.013 0.000 0.967 176 R CB -0.169 30.125 30.300 -0.011 0.000 0.861 176 R HN 0.179 nan 8.270 nan 0.000 0.442 177 S N 0.082 115.774 115.700 -0.014 0.000 2.355 177 S HA -0.069 4.401 4.470 -0.000 0.000 0.222 177 S C 1.671 176.260 174.600 -0.017 0.000 1.031 177 S CA 0.940 59.131 58.200 -0.015 0.000 0.993 177 S CB -0.017 63.175 63.200 -0.014 0.000 0.859 177 S HN 0.264 nan 8.310 nan 0.000 0.453 178 K N 1.228 121.617 120.400 -0.019 0.000 2.074 178 K HA -0.061 4.259 4.320 -0.000 0.000 0.209 178 K C 1.998 178.584 176.600 -0.023 0.000 1.048 178 K CA 1.314 57.588 56.287 -0.021 0.000 0.926 178 K CB -0.800 31.686 32.500 -0.023 0.000 0.713 178 K HN 0.502 nan 8.250 nan 0.000 0.444 179 I N 1.472 122.029 120.570 -0.021 0.000 2.179 179 I HA -0.338 3.832 4.170 -0.000 0.000 0.242 179 I C 2.679 178.783 176.117 -0.023 0.000 1.088 179 I CA 1.549 62.836 61.300 -0.022 0.000 1.357 179 I CB -0.416 37.572 38.000 -0.019 0.000 1.051 179 I HN 0.214 nan 8.210 nan 0.000 0.409 180 Q N 1.890 121.677 119.800 -0.021 0.000 2.224 180 Q HA -0.243 4.097 4.340 -0.000 0.000 0.203 180 Q C 1.873 177.858 176.000 -0.025 0.000 0.970 180 Q CA 1.886 57.675 55.803 -0.022 0.000 0.865 180 Q CB -0.354 28.373 28.738 -0.019 0.000 0.922 180 Q HN 0.356 nan 8.270 nan 0.000 0.445 181 K N 0.778 121.164 120.400 -0.024 0.000 2.025 181 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 181 K C 1.899 178.481 176.600 -0.031 0.000 1.049 181 K CA 1.510 57.781 56.287 -0.026 0.000 0.933 181 K CB -0.431 32.054 32.500 -0.024 0.000 0.714 181 K HN 0.352 nan 8.250 nan 0.000 0.438 182 L N 0.730 121.935 121.223 -0.031 0.000 2.083 182 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 182 L C 2.369 179.217 176.870 -0.037 0.000 1.083 182 L CA 1.605 56.425 54.840 -0.034 0.000 0.752 182 L CB -0.461 41.580 42.059 -0.032 0.000 0.899 182 L HN 0.363 nan 8.230 nan 0.000 0.433 183 E N -0.467 119.712 120.200 -0.035 0.000 2.110 183 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 183 E C 2.325 178.898 176.600 -0.046 0.000 0.988 183 E CA 1.295 57.672 56.400 -0.037 0.000 0.804 183 E CB 0.030 29.711 29.700 -0.032 0.000 0.745 183 E HN 0.340 nan 8.360 nan 0.000 0.458 184 S N 0.756 116.430 115.700 -0.044 0.000 2.387 184 S HA -0.126 4.344 4.470 -0.000 0.000 0.226 184 S C 1.313 175.872 174.600 -0.068 0.000 1.026 184 S CA 1.026 59.194 58.200 -0.052 0.000 0.972 184 S CB -0.105 63.071 63.200 -0.041 0.000 0.814 184 S HN 0.223 nan 8.310 nan 0.000 0.477 185 D N 1.148 121.513 120.400 -0.059 0.000 2.084 185 D HA -0.039 4.601 4.640 -0.000 0.000 0.196 185 D C 2.060 178.309 176.300 -0.085 0.000 0.985 185 D CA 0.757 54.718 54.000 -0.064 0.000 0.826 185 D CB -0.618 40.155 40.800 -0.045 0.000 0.978 185 D HN 0.125 nan 8.370 nan 0.000 0.456 186 V N 0.561 120.434 119.914 -0.070 0.000 2.332 186 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 186 V C 2.534 178.570 176.094 -0.097 0.000 1.055 186 V CA 1.976 64.234 62.300 -0.070 0.000 1.038 186 V CB -0.578 31.214 31.823 -0.052 0.000 0.651 186 V HN 0.210 nan 8.190 nan 0.000 0.450 187 S N -0.400 115.241 115.700 -0.099 0.000 2.368 187 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 187 S C 2.126 176.613 174.600 -0.187 0.000 1.030 187 S CA 1.639 59.771 58.200 -0.113 0.000 0.999 187 S CB -0.297 62.850 63.200 -0.089 0.000 0.844 187 S HN 0.620 nan 8.310 nan 0.000 0.459 188 A N 0.788 123.465 122.820 -0.239 0.000 1.877 188 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 188 A C 2.152 179.283 177.584 -0.755 0.000 1.186 188 A CA 1.986 53.751 52.037 -0.453 0.000 0.620 188 A CB -1.103 17.680 19.000 -0.361 0.000 0.822 188 A HN 0.586 nan 8.150 nan 0.000 0.443 189 Q N -1.082 118.457 119.800 -0.436 0.000 2.124 189 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 189 Q C 1.907 177.801 176.000 -0.177 0.000 0.977 189 Q CA 2.123 57.773 55.803 -0.256 0.000 0.850 189 Q CB -0.451 28.256 28.738 -0.052 0.000 0.901 189 Q HN 0.533 nan 8.270 nan 0.000 0.429 190 M N 0.081 119.583 119.600 -0.163 0.000 2.149 190 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 190 M C 1.666 177.908 176.300 -0.097 0.000 1.064 190 M CA 1.597 56.839 55.300 -0.096 0.000 1.102 190 M CB -0.146 32.404 32.600 -0.085 0.000 1.369 190 M HN 0.171 nan 8.290 nan 0.000 0.408 191 E N -1.032 119.056 120.200 -0.188 0.000 2.072 191 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 191 E C 1.968 178.570 176.600 0.003 0.000 0.985 191 E CA 1.279 57.601 56.400 -0.130 0.000 0.801 191 E CB -0.274 29.304 29.700 -0.203 0.000 0.750 191 E HN 0.559 nan 8.360 nan 0.000 0.452 192 Y N -0.100 120.193 120.300 -0.012 0.000 2.274 192 Y HA -0.164 4.386 4.550 -0.000 0.000 0.290 192 Y C 2.508 178.403 175.900 -0.009 0.000 1.145 192 Y CA 0.127 58.221 58.100 -0.011 0.000 1.203 192 Y CB -1.048 37.404 38.460 -0.014 0.000 0.984 192 Y HN 0.110 nan 8.280 nan 0.000 0.533 193 C N -0.255 119.125 119.300 0.133 0.000 2.539 193 C HA 0.006 4.466 4.460 -0.000 0.000 0.271 193 C C 2.382 177.400 174.990 0.047 0.000 1.412 193 C CA 0.009 59.071 59.018 0.073 0.000 1.729 193 C CB -1.441 26.325 27.740 0.042 0.000 1.739 193 C HN 0.412 nan 8.230 nan 0.000 0.570 194 R N 0.301 120.830 120.500 0.048 0.000 2.316 194 R HA -0.029 4.311 4.340 -0.000 0.000 0.202 194 R C 0.846 177.166 176.300 0.034 0.000 1.029 194 R CA 0.732 56.851 56.100 0.031 0.000 1.018 194 R CB 0.030 30.346 30.300 0.026 0.000 0.888 194 R HN 0.482 nan 8.270 nan 0.000 0.471 195 T N 0.490 115.071 114.554 0.045 0.000 2.912 195 T HA 0.416 4.766 4.350 -0.000 0.000 0.299 195 T C -2.743 171.976 174.700 0.031 0.000 1.052 195 T CA -2.061 60.059 62.100 0.033 0.000 0.996 195 T CB 2.073 70.961 68.868 0.033 0.000 1.070 195 T HN -0.125 nan 8.240 nan 0.000 0.465 196 P HA 0.488 nan 4.420 nan 0.000 0.283 196 P C -0.116 177.189 177.300 0.008 0.000 1.278 196 P CA -0.536 62.574 63.100 0.016 0.000 0.834 196 P CB 0.547 32.254 31.700 0.013 0.000 1.150 197 C N -0.680 118.623 119.300 0.005 0.000 2.520 197 C HA 0.850 5.310 4.460 -0.000 0.000 0.376 197 C C 0.616 175.605 174.990 -0.003 0.000 1.268 197 C CA -0.184 58.832 59.018 -0.003 0.000 2.414 197 C CB -0.005 27.733 27.740 -0.003 0.000 2.521 197 C HN 0.765 nan 8.230 nan 0.000 0.618 198 T N -0.774 113.775 114.554 -0.008 0.000 2.900 198 T HA 0.771 5.121 4.350 -0.000 0.000 0.303 198 T C -0.568 174.125 174.700 -0.012 0.000 1.142 198 T CA -0.203 61.893 62.100 -0.008 0.000 1.007 198 T CB 1.087 69.951 68.868 -0.008 0.000 1.156 198 T HN 2.124 nan 8.240 nan 0.000 0.490 199 V N -1.726 118.181 119.914 -0.010 0.000 3.160 199 V HA 0.961 5.081 4.120 -0.000 0.000 0.310 199 V C -0.732 175.355 176.094 -0.012 0.000 1.181 199 V CA -1.009 61.282 62.300 -0.014 0.000 1.047 199 V CB 1.902 33.719 31.823 -0.011 0.000 1.068 199 V HN 1.048 nan 8.190 nan 0.000 0.441 200 S N 0.450 116.142 115.700 -0.015 0.000 2.496 200 S HA 0.388 4.858 4.470 -0.000 0.000 0.221 200 S C -0.666 173.930 174.600 -0.006 0.000 1.260 200 S CA -0.355 57.839 58.200 -0.010 0.000 1.181 200 S CB 0.717 63.909 63.200 -0.014 0.000 1.136 200 S HN 0.912 nan 8.310 nan 0.000 0.467 201 c N 3.917 122.518 118.600 0.001 0.000 2.136 201 c HA 0.359 4.929 4.570 -0.000 0.000 0.381 201 c C 0.754 174.852 174.090 0.013 0.000 1.039 201 c CA -1.561 54.775 56.329 0.012 0.000 1.491 201 c CB -1.765 40.752 42.510 0.012 0.000 1.663 201 c HN 0.686 nan 8.230 nan 0.000 0.470 202 N N 2.011 120.725 118.700 0.023 0.000 2.412 202 N HA 0.147 4.887 4.740 -0.000 0.000 0.254 202 N C -0.073 175.434 175.510 -0.004 0.000 1.232 202 N CA 0.457 53.516 53.050 0.016 0.000 0.880 202 N CB 0.819 39.324 38.487 0.030 0.000 1.076 202 N HN 0.565 nan 8.380 nan 0.000 0.458 203 I N 3.031 123.589 120.570 -0.019 0.000 2.441 203 I HA 0.175 4.345 4.170 -0.000 0.000 0.287 203 I C -1.749 174.327 176.117 -0.069 0.000 1.049 203 I CA -1.703 59.570 61.300 -0.045 0.000 1.381 203 I CB 0.431 38.416 38.000 -0.025 0.000 1.409 203 I HN 0.197 nan 8.210 nan 0.000 0.523 204 P HA 0.079 nan 4.420 nan 0.000 0.271 204 P C 0.932 178.203 177.300 -0.049 0.000 1.216 204 P CA -0.325 62.686 63.100 -0.147 0.000 0.771 204 P CB 0.946 32.446 31.700 -0.335 0.000 0.864 205 V N 3.217 123.112 119.914 -0.033 0.000 2.252 205 V HA -0.169 3.951 4.120 -0.000 0.000 0.249 205 V C 1.439 177.542 176.094 0.014 0.000 1.056 205 V CA 1.492 63.786 62.300 -0.010 0.000 1.022 205 V CB -0.378 31.437 31.823 -0.013 0.000 0.641 205 V HN 0.432 nan 8.190 nan 0.000 0.445 206 V N 0.333 120.269 119.914 0.038 0.000 2.673 206 V HA 0.339 4.459 4.120 -0.000 0.000 0.303 206 V C 0.220 176.366 176.094 0.087 0.000 1.046 206 V CA 1.099 63.431 62.300 0.054 0.000 1.126 206 V CB 1.274 33.133 31.823 0.060 0.000 0.934 206 V HN 0.522 nan 8.190 nan 0.000 0.487 207 S N 3.417 119.133 115.700 0.026 0.000 2.671 207 S HA 0.988 5.458 4.470 -0.000 0.000 0.277 207 S C -0.389 174.184 174.600 -0.044 0.000 1.165 207 S CA 0.096 58.298 58.200 0.004 0.000 0.822 207 S CB 1.807 65.006 63.200 -0.002 0.000 1.150 207 S HN 1.601 nan 8.310 nan 0.000 0.479 208 G N 0.767 109.526 108.800 -0.069 0.000 2.430 208 G HA2 0.303 4.263 3.960 -0.000 0.000 0.300 208 G HA3 0.303 4.263 3.960 -0.000 0.000 0.300 208 G C -0.493 174.351 174.900 -0.093 0.000 1.330 208 G CA -0.520 44.533 45.100 -0.077 0.000 0.813 208 G HN 0.619 nan 8.290 nan 0.000 0.487 209 K N -0.142 120.211 120.400 -0.079 0.000 2.063 209 K HA 0.015 4.335 4.320 -0.000 0.000 0.208 209 K C 0.633 177.171 176.600 -0.104 0.000 1.048 209 K CA 2.226 58.466 56.287 -0.079 0.000 0.928 209 K CB -0.091 32.380 32.500 -0.048 0.000 0.713 209 K HN 0.629 nan 8.250 nan 0.000 0.442 210 E N -2.731 117.409 120.200 -0.101 0.000 2.415 210 E HA 0.146 4.496 4.350 -0.000 0.000 0.271 210 E C 0.212 176.735 176.600 -0.128 0.000 1.094 210 E CA -0.690 55.648 56.400 -0.103 0.000 0.881 210 E CB -0.138 29.524 29.700 -0.063 0.000 1.581 210 E HN -0.118 nan 8.360 nan 0.000 0.460 211 c N -0.119 118.405 118.600 -0.126 0.000 2.410 211 c HA -0.082 4.488 4.570 -0.000 0.000 0.281 211 c C 2.214 176.190 174.090 -0.189 0.000 1.318 211 c CA 1.467 57.683 56.329 -0.189 0.000 1.776 211 c CB -0.966 41.471 42.510 -0.122 0.000 1.942 211 c HN 0.879 nan 8.230 nan 0.000 0.508 212 E N 1.636 121.749 120.200 -0.146 0.000 2.107 212 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 212 E C 2.011 178.555 176.600 -0.094 0.000 0.982 212 E CA 1.508 57.832 56.400 -0.127 0.000 0.809 212 E CB -0.485 29.162 29.700 -0.089 0.000 0.756 212 E HN 0.658 nan 8.360 nan 0.000 0.459 213 E N -0.008 120.143 120.200 -0.083 0.000 2.106 213 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 213 E C 2.095 178.628 176.600 -0.112 0.000 0.984 213 E CA 1.217 57.573 56.400 -0.073 0.000 0.806 213 E CB -0.128 29.536 29.700 -0.059 0.000 0.750 213 E HN 0.398 nan 8.360 nan 0.000 0.458 214 I N 1.037 121.507 120.570 -0.168 0.000 2.179 214 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 214 I C 2.656 178.647 176.117 -0.211 0.000 1.088 214 I CA 0.954 62.119 61.300 -0.226 0.000 1.357 214 I CB -0.244 37.505 38.000 -0.417 0.000 1.051 214 I HN 0.271 nan 8.210 nan 0.000 0.409 215 I N 0.768 121.212 120.570 -0.211 0.000 2.361 215 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 215 I C 2.607 178.660 176.117 -0.108 0.000 1.133 215 I CA 1.380 62.587 61.300 -0.155 0.000 1.413 215 I CB -0.159 37.758 38.000 -0.137 0.000 1.073 215 I HN 0.146 nan 8.210 nan 0.000 0.424 216 R N 0.446 120.885 120.500 -0.103 0.000 2.235 216 R HA -0.073 4.267 4.340 -0.000 0.000 0.213 216 R C 1.462 177.716 176.300 -0.076 0.000 1.059 216 R CA 0.702 56.750 56.100 -0.086 0.000 0.997 216 R CB -0.044 30.205 30.300 -0.085 0.000 0.884 216 R HN 0.319 nan 8.270 nan 0.000 0.462 217 K N -0.451 119.901 120.400 -0.079 0.000 2.437 217 K HA 0.095 4.415 4.320 -0.000 0.000 0.198 217 K C 0.549 177.118 176.600 -0.051 0.000 1.024 217 K CA 0.453 56.702 56.287 -0.062 0.000 1.148 217 K CB 1.002 33.464 32.500 -0.062 0.000 0.860 217 K HN 0.339 nan 8.250 nan 0.000 0.515 218 G N 0.726 109.493 108.800 -0.055 0.000 2.176 218 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.232 218 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.232 218 G C 0.375 175.260 174.900 -0.025 0.000 0.986 218 G CA -0.236 44.841 45.100 -0.038 0.000 0.643 218 G HN 0.425 nan 8.290 nan 0.000 0.522 219 G N 0.406 109.181 108.800 -0.041 0.000 2.605 219 G HA2 0.508 4.468 3.960 -0.000 0.000 0.301 219 G HA3 0.508 4.468 3.960 -0.000 0.000 0.301 219 G C 0.694 175.586 174.900 -0.013 0.000 0.881 219 G CA 0.467 45.571 45.100 0.007 0.000 1.553 219 G HN 0.549 nan 8.290 nan 0.000 0.483 220 E N 1.015 121.225 120.200 0.016 0.000 2.358 220 E HA -0.036 4.314 4.350 -0.000 0.000 0.195 220 E C 1.211 177.833 176.600 0.037 0.000 1.010 220 E CA 0.596 57.002 56.400 0.010 0.000 0.856 220 E CB 0.193 29.895 29.700 0.003 0.000 0.795 220 E HN 0.566 nan 8.360 nan 0.000 0.504 221 T N -1.045 113.553 114.554 0.073 0.000 2.867 221 T HA 0.399 4.749 4.350 -0.000 0.000 0.282 221 T C 0.119 174.895 174.700 0.128 0.000 1.000 221 T CA -0.945 61.198 62.100 0.072 0.000 1.042 221 T CB 1.915 70.780 68.868 -0.005 0.000 0.973 221 T HN -0.268 nan 8.240 nan 0.000 0.465 222 S N 3.025 118.782 115.700 0.095 0.000 2.455 222 S HA 0.410 4.880 4.470 -0.000 0.000 0.278 222 S C 0.183 174.755 174.600 -0.047 0.000 1.216 222 S CA -0.627 57.596 58.200 0.037 0.000 1.055 222 S CB -0.375 62.923 63.200 0.163 0.000 0.939 222 S HN 0.898 nan 8.310 nan 0.000 0.494 223 E N 2.157 122.152 120.200 -0.342 0.000 2.388 223 E HA 0.262 4.612 4.350 -0.000 0.000 0.269 223 E C -1.089 175.248 176.600 -0.439 0.000 1.172 223 E CA -1.044 55.182 56.400 -0.290 0.000 0.887 223 E CB 0.648 30.276 29.700 -0.119 0.000 1.544 223 E HN 0.434 nan 8.360 nan 0.000 0.451 224 M N 1.583 121.095 119.600 -0.147 0.000 2.200 224 M HA 0.317 4.797 4.480 -0.000 0.000 0.355 224 M C -1.763 174.410 176.300 -0.212 0.000 1.283 224 M CA 0.079 55.352 55.300 -0.045 0.000 1.124 224 M CB 0.030 32.663 32.600 0.056 0.000 1.625 224 M HN 0.604 nan 8.290 nan 0.000 0.463 225 Y N 3.274 123.536 120.300 -0.064 0.000 2.605 225 Y HA 0.556 5.106 4.550 -0.000 0.000 0.343 225 Y C -0.885 174.981 175.900 -0.056 0.000 1.036 225 Y CA -0.936 57.123 58.100 -0.067 0.000 1.065 225 Y CB 1.552 39.957 38.460 -0.092 0.000 1.288 225 Y HN 0.614 nan 8.280 nan 0.000 0.481 226 L N 3.934 125.223 121.223 0.111 0.000 2.295 226 L HA 0.689 5.029 4.340 -0.000 0.000 0.285 226 L C -0.650 176.188 176.870 -0.053 0.000 1.035 226 L CA -0.661 54.186 54.840 0.011 0.000 0.806 226 L CB 0.621 42.682 42.059 0.003 0.000 1.214 226 L HN 0.550 nan 8.230 nan 0.000 0.426 227 I N 1.183 121.632 120.570 -0.202 0.000 3.042 227 I HA 0.641 4.811 4.170 -0.000 0.000 0.310 227 I C -1.048 174.840 176.117 -0.382 0.000 1.117 227 I CA -0.807 60.327 61.300 -0.278 0.000 1.003 227 I CB 2.186 39.993 38.000 -0.321 0.000 1.228 227 I HN 0.708 nan 8.210 nan 0.000 0.443 228 Q N 3.163 122.807 119.800 -0.261 0.000 3.412 228 Q HA 0.396 4.736 4.340 -0.000 0.000 0.219 228 Q C -2.440 173.490 176.000 -0.118 0.000 0.913 228 Q CA -1.453 54.238 55.803 -0.186 0.000 0.722 228 Q CB 1.776 30.458 28.738 -0.093 0.000 1.385 228 Q HN 0.487 nan 8.270 nan 0.000 0.461 229 P HA -0.168 nan 4.420 nan 0.000 0.216 229 P C -0.290 177.003 177.300 -0.010 0.000 1.157 229 P CA 1.520 64.596 63.100 -0.040 0.000 0.880 229 P CB 0.239 31.951 31.700 0.020 0.000 0.791 230 D N -2.794 117.612 120.400 0.010 0.000 2.787 230 D HA 0.175 4.815 4.640 -0.000 0.000 0.246 230 D C 0.848 177.158 176.300 0.016 0.000 1.150 230 D CA -0.550 53.460 54.000 0.016 0.000 0.864 230 D CB 1.041 41.860 40.800 0.031 0.000 1.481 230 D HN -0.198 nan 8.370 nan 0.000 0.509 231 S N 1.801 117.507 115.700 0.009 0.000 2.465 231 S HA -0.192 4.278 4.470 -0.000 0.000 0.241 231 S C 1.664 176.275 174.600 0.018 0.000 1.000 231 S CA 1.203 59.409 58.200 0.009 0.000 0.964 231 S CB -0.496 62.707 63.200 0.005 0.000 0.763 231 S HN 0.461 nan 8.310 nan 0.000 0.512 232 S N 0.736 116.451 115.700 0.025 0.000 2.548 232 S HA 0.237 4.707 4.470 -0.000 0.000 0.215 232 S C 0.654 175.279 174.600 0.041 0.000 0.976 232 S CA -0.026 58.191 58.200 0.029 0.000 0.908 232 S CB -0.576 62.640 63.200 0.028 0.000 0.781 232 S HN 0.756 nan 8.310 nan 0.000 0.519 233 V N -0.478 119.467 119.914 0.052 0.000 2.973 233 V HA 0.570 4.690 4.120 -0.000 0.000 0.314 233 V C -0.222 175.921 176.094 0.082 0.000 1.066 233 V CA -1.233 61.114 62.300 0.079 0.000 1.021 233 V CB 1.228 33.122 31.823 0.119 0.000 1.076 233 V HN 0.272 nan 8.190 nan 0.000 0.462 234 K N 2.832 123.297 120.400 0.108 0.000 2.258 234 K HA 0.474 4.794 4.320 -0.000 0.000 0.284 234 K C -2.524 174.164 176.600 0.146 0.000 1.051 234 K CA -1.854 54.494 56.287 0.101 0.000 0.923 234 K CB 1.004 33.558 32.500 0.089 0.000 1.046 234 K HN 0.616 nan 8.250 nan 0.000 0.474 235 P HA -0.069 nan 4.420 nan 0.000 0.264 235 P C -1.465 175.894 177.300 0.097 0.000 1.183 235 P CA 0.456 63.562 63.100 0.010 0.000 0.763 235 P CB 0.078 31.773 31.700 -0.009 0.000 0.807 236 Y N -0.176 120.127 120.300 0.006 0.000 2.609 236 Y HA 0.647 5.197 4.550 -0.000 0.000 0.342 236 Y C -0.179 175.723 175.900 0.004 0.000 1.058 236 Y CA -1.760 56.340 58.100 -0.000 0.000 1.055 236 Y CB 1.259 39.715 38.460 -0.007 0.000 1.292 236 Y HN 0.112 nan 8.280 nan 0.000 0.476 237 R N 1.484 122.123 120.500 0.232 0.000 2.441 237 R HA 0.675 5.015 4.340 -0.000 0.000 0.284 237 R C -1.212 175.194 176.300 0.176 0.000 1.070 237 R CA -0.800 55.377 56.100 0.129 0.000 1.047 237 R CB 1.647 31.977 30.300 0.051 0.000 1.016 237 R HN 0.660 nan 8.270 nan 0.000 0.477 238 V N 2.975 122.972 119.914 0.139 0.000 3.178 238 V HA 0.286 4.406 4.120 -0.000 0.000 0.302 238 V C -1.882 174.350 176.094 0.229 0.000 1.262 238 V CA -0.868 61.549 62.300 0.196 0.000 1.030 238 V CB 2.244 34.209 31.823 0.237 0.000 1.074 238 V HN 0.715 nan 8.190 nan 0.000 0.438 239 Y N 3.784 124.219 120.300 0.225 0.000 2.320 239 Y HA 0.615 5.165 4.550 -0.000 0.000 0.334 239 Y C -0.013 176.039 175.900 0.255 0.000 1.055 239 Y CA -0.245 58.000 58.100 0.242 0.000 1.143 239 Y CB 1.173 39.796 38.460 0.272 0.000 1.193 239 Y HN 0.740 nan 8.280 nan 0.000 0.477 240 c N 5.955 124.434 118.600 -0.201 0.000 2.281 240 c HA 0.218 4.788 4.570 -0.000 0.000 0.325 240 c C -0.355 173.681 174.090 -0.089 0.000 1.282 240 c CA -0.957 55.331 56.329 -0.069 0.000 1.640 240 c CB 0.030 42.438 42.510 -0.171 0.000 2.288 240 c HN 0.736 nan 8.230 nan 0.000 0.507 241 D N 4.145 124.651 120.400 0.177 0.000 2.411 241 D HA 0.205 4.845 4.640 -0.000 0.000 0.225 241 D C 0.522 176.953 176.300 0.217 0.000 1.156 241 D CA -0.228 53.925 54.000 0.256 0.000 0.874 241 D CB 0.666 41.653 40.800 0.311 0.000 1.034 241 D HN 0.386 nan 8.370 nan 0.000 0.502 242 M N 2.926 122.601 119.600 0.126 0.000 2.453 242 M HA 0.144 4.624 4.480 -0.000 0.000 0.239 242 M C 0.206 176.573 176.300 0.111 0.000 1.151 242 M CA 0.092 55.442 55.300 0.084 0.000 0.989 242 M CB -0.652 31.959 32.600 0.018 0.000 1.548 242 M HN 0.268 nan 8.290 nan 0.000 0.479 243 N N -0.347 118.445 118.700 0.153 0.000 2.557 243 N HA 0.038 4.778 4.740 -0.000 0.000 0.217 243 N C 0.010 175.607 175.510 0.145 0.000 1.062 243 N CA 0.276 53.401 53.050 0.125 0.000 0.863 243 N CB 0.370 38.917 38.487 0.101 0.000 1.390 243 N HN 0.064 nan 8.380 nan 0.000 0.445 244 T N 2.437 117.090 114.554 0.166 0.000 2.829 244 T HA 0.015 4.365 4.350 -0.000 0.000 0.293 244 T C -0.350 174.512 174.700 0.270 0.000 0.970 244 T CA 0.297 62.465 62.100 0.115 0.000 1.168 244 T CB 0.030 68.862 68.868 -0.059 0.000 0.911 244 T HN 0.213 nan 8.240 nan 0.000 0.535 245 E N 3.670 123.988 120.200 0.196 0.000 2.197 245 E HA -0.323 4.027 4.350 -0.000 0.000 0.184 245 E C 0.361 177.149 176.600 0.313 0.000 1.439 245 E CA 0.014 56.572 56.400 0.263 0.000 0.688 245 E CB -1.225 28.674 29.700 0.331 0.000 1.090 245 E HN 0.760 nan 8.360 nan 0.000 0.341 246 N N -2.016 116.794 118.700 0.183 0.000 2.909 246 N HA -0.233 4.507 4.740 -0.000 0.000 0.242 246 N C 0.695 176.251 175.510 0.075 0.000 0.975 246 N CA 1.525 54.637 53.050 0.104 0.000 0.921 246 N CB -1.523 37.001 38.487 0.062 0.000 1.112 246 N HN 0.880 nan 8.380 nan 0.000 0.581 247 G N -0.649 108.262 108.800 0.184 0.000 2.641 247 G HA2 0.130 4.090 3.960 -0.000 0.000 0.254 247 G HA3 0.130 4.090 3.960 -0.000 0.000 0.254 247 G C 0.836 175.625 174.900 -0.185 0.000 1.315 247 G CA 1.335 46.513 45.100 0.131 0.000 0.907 247 G HN 1.448 nan 8.290 nan 0.000 0.572 248 G N -2.610 106.099 108.800 -0.152 0.000 2.143 248 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.248 248 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.248 248 G C 0.333 175.041 174.900 -0.320 0.000 0.991 248 G CA 1.048 45.991 45.100 -0.262 0.000 0.689 248 G HN 1.434 nan 8.290 nan 0.000 0.522 249 W N 0.700 122.002 121.300 0.003 0.000 2.322 249 W HA 0.572 5.232 4.660 -0.000 0.000 0.307 249 W C 0.524 177.064 176.519 0.035 0.000 1.220 249 W CA -0.459 56.902 57.345 0.027 0.000 1.210 249 W CB 1.153 30.635 29.460 0.037 0.000 1.223 249 W HN 0.016 nan 8.180 nan 0.000 0.511 250 T N 3.614 118.337 114.554 0.281 0.000 2.738 250 T HA 0.214 4.564 4.350 -0.000 0.000 0.298 250 T C 0.020 174.870 174.700 0.251 0.000 0.962 250 T CA -0.581 61.647 62.100 0.214 0.000 0.972 250 T CB 0.366 69.320 68.868 0.145 0.000 0.928 250 T HN 0.065 nan 8.240 nan 0.000 0.474 251 V N 5.345 125.425 119.914 0.277 0.000 2.485 251 V HA 0.074 4.194 4.120 -0.000 0.000 0.287 251 V C 0.942 177.093 176.094 0.094 0.000 1.022 251 V CA 0.295 62.717 62.300 0.202 0.000 1.067 251 V CB 0.502 32.504 31.823 0.297 0.000 0.967 251 V HN 0.803 nan 8.190 nan 0.000 0.479 252 I N 2.850 123.387 120.570 -0.055 0.000 4.035 252 I HA 0.218 4.388 4.170 -0.000 0.000 0.321 252 I C 0.646 176.502 176.117 -0.436 0.000 1.289 252 I CA 0.858 62.037 61.300 -0.202 0.000 1.236 252 I CB 0.323 38.262 38.000 -0.101 0.000 1.076 252 I HN 0.645 nan 8.210 nan 0.000 0.418 253 Q N 0.958 120.567 119.800 -0.318 0.000 2.403 253 Q HA 0.313 4.653 4.340 -0.000 0.000 0.267 253 Q C -1.908 174.001 176.000 -0.151 0.000 0.991 253 Q CA -0.409 55.308 55.803 -0.144 0.000 0.906 253 Q CB 1.996 30.917 28.738 0.306 0.000 1.422 253 Q HN 0.128 nan 8.270 nan 0.000 0.400 254 N N 1.917 120.547 118.700 -0.116 0.000 2.425 254 N HA 0.473 5.213 4.740 -0.000 0.000 0.289 254 N C -1.779 173.726 175.510 -0.008 0.000 1.074 254 N CA -0.352 52.654 53.050 -0.075 0.000 0.905 254 N CB 1.166 39.592 38.487 -0.101 0.000 1.586 254 N HN 0.411 nan 8.380 nan 0.000 0.490 255 R N 1.941 122.403 120.500 -0.063 0.000 2.670 255 R HA 0.450 4.790 4.340 -0.000 0.000 0.289 255 R C 0.016 176.289 176.300 -0.046 0.000 0.965 255 R CA -0.407 55.644 56.100 -0.083 0.000 0.899 255 R CB 1.459 31.701 30.300 -0.096 0.000 1.173 255 R HN 0.914 nan 8.270 nan 0.000 0.456 256 Q N -0.622 119.122 119.800 -0.093 0.000 1.559 256 Q HA 0.041 4.381 4.340 -0.000 0.000 0.164 256 Q C -0.574 175.351 176.000 -0.124 0.000 0.668 256 Q CA 0.199 55.957 55.803 -0.076 0.000 0.705 256 Q CB 0.463 29.156 28.738 -0.075 0.000 1.180 256 Q HN 0.514 nan 8.270 nan 0.000 0.369 257 D N -0.630 119.556 120.400 -0.356 0.000 2.557 257 D HA 0.171 4.811 4.640 -0.000 0.000 0.317 257 D C 1.017 177.017 176.300 -0.500 0.000 1.403 257 D CA 0.462 54.313 54.000 -0.249 0.000 0.886 257 D CB 0.101 40.894 40.800 -0.012 0.000 1.363 257 D HN 0.400 nan 8.370 nan 0.000 0.458 258 G N 1.033 109.185 108.800 -1.079 0.000 2.179 258 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.257 258 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.257 258 G C 1.118 175.944 174.900 -0.124 0.000 1.010 258 G CA 1.027 45.762 45.100 -0.609 0.000 0.736 258 G HN 0.893 nan 8.290 nan 0.000 0.513 259 S N -2.158 113.496 115.700 -0.077 0.000 2.515 259 S HA 0.402 4.872 4.470 -0.000 0.000 0.231 259 S C 0.785 175.430 174.600 0.074 0.000 0.987 259 S CA 0.910 59.119 58.200 0.015 0.000 0.936 259 S CB 0.626 63.837 63.200 0.018 0.000 0.766 259 S HN 0.948 nan 8.310 nan 0.000 0.528 260 V N 1.902 121.905 119.914 0.148 0.000 2.735 260 V HA 0.423 4.543 4.120 -0.000 0.000 0.310 260 V C -0.948 175.311 176.094 0.275 0.000 1.061 260 V CA -1.068 61.356 62.300 0.207 0.000 0.913 260 V CB 1.881 33.874 31.823 0.283 0.000 1.005 260 V HN 0.215 nan 8.190 nan 0.000 0.428 261 D N 2.067 122.535 120.400 0.114 0.000 2.317 261 D HA 0.258 4.898 4.640 -0.000 0.000 0.252 261 D C 0.079 176.377 176.300 -0.003 0.000 1.174 261 D CA 0.106 54.158 54.000 0.086 0.000 0.866 261 D CB 0.902 41.687 40.800 -0.025 0.000 1.127 261 D HN 0.343 nan 8.370 nan 0.000 0.467 262 F N 1.419 121.385 119.950 0.027 0.000 2.727 262 F HA 0.289 4.816 4.527 -0.000 0.000 0.302 262 F C 2.013 177.877 175.800 0.107 0.000 1.097 262 F CA -0.217 57.840 58.000 0.095 0.000 1.330 262 F CB 0.598 39.748 39.000 0.251 0.000 1.084 262 F HN 0.489 nan 8.300 nan 0.000 0.578 263 G N 2.037 110.944 108.800 0.178 0.000 3.213 263 G HA2 0.273 4.233 3.960 -0.000 0.000 0.263 263 G HA3 0.273 4.233 3.960 -0.000 0.000 0.263 263 G C 0.357 175.389 174.900 0.221 0.000 0.829 263 G CA -0.388 44.826 45.100 0.189 0.000 1.983 263 G HN 0.102 nan 8.290 nan 0.000 0.616 264 R N 0.261 120.913 120.500 0.254 0.000 2.875 264 R HA 0.494 4.834 4.340 -0.000 0.000 0.251 264 R C 0.060 176.573 176.300 0.355 0.000 1.123 264 R CA -0.887 55.315 56.100 0.170 0.000 1.064 264 R CB 1.757 31.802 30.300 -0.425 0.000 1.205 264 R HN 0.184 nan 8.270 nan 0.000 0.503 265 K N 0.218 120.692 120.400 0.125 0.000 2.318 265 K HA 0.038 4.358 4.320 -0.000 0.000 0.243 265 K C 0.954 177.721 176.600 0.279 0.000 1.047 265 K CA -0.578 55.708 56.287 -0.001 0.000 0.937 265 K CB 0.526 32.965 32.500 -0.102 0.000 1.225 265 K HN 0.531 nan 8.250 nan 0.000 0.506 266 W N 1.783 123.138 121.300 0.093 0.000 2.335 266 W HA -0.270 4.390 4.660 -0.000 0.000 0.311 266 W C 1.357 178.011 176.519 0.225 0.000 1.213 266 W CA 2.315 59.786 57.345 0.210 0.000 1.274 266 W CB -0.273 29.269 29.460 0.137 0.000 1.148 266 W HN 0.751 nan 8.180 nan 0.000 0.498 267 D N -0.411 120.193 120.400 0.341 0.000 2.104 267 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 267 D C -0.752 175.617 176.300 0.115 0.000 0.994 267 D CA 2.078 56.207 54.000 0.214 0.000 0.830 267 D CB -1.210 39.699 40.800 0.181 0.000 0.959 267 D HN 0.031 nan 8.370 nan 0.000 0.452 268 P HA -0.092 nan 4.420 nan 0.000 0.218 268 P C 0.781 178.186 177.300 0.174 0.000 1.149 268 P CA 0.988 64.143 63.100 0.091 0.000 0.817 268 P CB -0.089 31.561 31.700 -0.082 0.000 0.785 269 Y N 0.211 120.589 120.300 0.130 0.000 2.314 269 Y HA -0.120 4.430 4.550 -0.000 0.000 0.293 269 Y C 2.446 178.261 175.900 -0.141 0.000 1.129 269 Y CA 1.363 59.493 58.100 0.051 0.000 1.201 269 Y CB -0.398 38.009 38.460 -0.087 0.000 0.999 269 Y HN -0.108 nan 8.280 nan 0.000 0.541 270 K N -0.331 119.983 120.400 -0.143 0.000 2.116 270 K HA -0.154 4.166 4.320 -0.000 0.000 0.203 270 K C 1.681 178.232 176.600 -0.081 0.000 1.052 270 K CA 1.200 57.360 56.287 -0.212 0.000 0.952 270 K CB 0.104 32.543 32.500 -0.101 0.000 0.729 270 K HN 0.182 nan 8.250 nan 0.000 0.446 271 Q N 0.026 119.822 119.800 -0.006 0.000 2.163 271 Q HA 0.133 4.473 4.340 -0.000 0.000 0.198 271 Q C 0.662 176.637 176.000 -0.042 0.000 0.954 271 Q CA 1.113 56.909 55.803 -0.011 0.000 0.851 271 Q CB 0.439 29.195 28.738 0.030 0.000 0.928 271 Q HN 0.517 nan 8.270 nan 0.000 0.459 272 G N 0.971 109.781 108.800 0.016 0.000 2.650 272 G HA2 0.062 4.022 3.960 -0.000 0.000 0.686 272 G HA3 0.062 4.022 3.960 -0.000 0.000 0.686 272 G C -0.838 174.068 174.900 0.010 0.000 1.205 272 G CA -0.431 44.630 45.100 -0.066 0.000 0.781 272 G HN 0.230 nan 8.290 nan 0.000 0.648 273 F N -1.062 118.876 119.950 -0.020 0.000 2.773 273 F HA 0.935 5.462 4.527 -0.000 0.000 0.314 273 F C 0.657 176.435 175.800 -0.037 0.000 1.160 273 F CA -0.116 57.835 58.000 -0.081 0.000 0.920 273 F CB 1.003 39.888 39.000 -0.193 0.000 1.323 273 F HN 2.540 nan 8.300 nan 0.000 0.457 274 G N 1.250 110.195 108.800 0.242 0.000 2.526 274 G HA2 0.037 3.997 3.960 -0.000 0.000 0.250 274 G HA3 0.037 3.997 3.960 -0.000 0.000 0.250 274 G C -2.084 172.867 174.900 0.084 0.000 1.289 274 G CA -0.791 44.423 45.100 0.190 0.000 0.947 274 G HN 0.982 nan 8.290 nan 0.000 0.517 275 N N 0.096 118.850 118.700 0.089 0.000 2.392 275 N HA 0.433 5.173 4.740 -0.000 0.000 0.283 275 N C 1.332 176.758 175.510 -0.141 0.000 1.003 275 N CA -0.152 52.891 53.050 -0.012 0.000 0.892 275 N CB 2.052 40.555 38.487 0.026 0.000 1.193 275 N HN 0.376 nan 8.380 nan 0.000 0.487 276 V N 0.879 120.583 119.914 -0.349 0.000 2.379 276 V HA 0.051 4.171 4.120 -0.000 0.000 0.245 276 V C 0.954 176.963 176.094 -0.142 0.000 1.044 276 V CA 1.572 63.497 62.300 -0.624 0.000 1.036 276 V CB -0.370 31.172 31.823 -0.468 0.000 0.664 276 V HN 0.838 nan 8.190 nan 0.000 0.453 277 A N -0.900 121.898 122.820 -0.037 0.000 2.599 277 A HA 0.721 5.041 4.320 -0.000 0.000 0.290 277 A C -0.397 177.201 177.584 0.025 0.000 1.101 277 A CA 0.209 52.277 52.037 0.051 0.000 0.674 277 A CB 1.546 20.666 19.000 0.201 0.000 1.277 277 A HN 0.279 nan 8.150 nan 0.000 0.419 278 T N -1.403 113.167 114.554 0.027 0.000 2.865 278 T HA 0.628 4.978 4.350 -0.000 0.000 0.294 278 T C -0.541 174.154 174.700 -0.008 0.000 1.119 278 T CA -0.878 61.223 62.100 0.003 0.000 1.007 278 T CB 0.941 69.804 68.868 -0.009 0.000 1.225 278 T HN 0.562 nan 8.240 nan 0.000 0.515 279 N N 1.222 119.899 118.700 -0.039 0.000 2.483 279 N HA 0.347 5.087 4.740 -0.000 0.000 0.264 279 N C -0.190 175.258 175.510 -0.103 0.000 1.197 279 N CA 0.024 53.020 53.050 -0.090 0.000 0.927 279 N CB 0.473 38.905 38.487 -0.092 0.000 1.065 279 N HN 0.639 nan 8.380 nan 0.000 0.461 280 T N 1.291 115.739 114.554 -0.177 0.000 2.907 280 T HA 0.055 4.405 4.350 -0.000 0.000 0.298 280 T C 0.803 175.418 174.700 -0.142 0.000 1.017 280 T CA -0.467 61.545 62.100 -0.146 0.000 1.118 280 T CB 0.519 69.262 68.868 -0.209 0.000 0.948 280 T HN 0.737 nan 8.240 nan 0.000 0.531 281 D N 3.346 123.696 120.400 -0.083 0.000 3.452 281 D HA -0.261 4.379 4.640 -0.000 0.000 0.542 281 D C 1.057 177.309 176.300 -0.081 0.000 0.583 281 D CA 1.818 55.779 54.000 -0.066 0.000 1.188 281 D CB -1.109 39.662 40.800 -0.048 0.000 0.258 281 D HN 0.790 nan 8.370 nan 0.000 0.209 282 G N -0.682 108.071 108.800 -0.078 0.000 4.699 282 G HA2 0.474 4.434 3.960 -0.000 0.000 0.308 282 G HA3 0.474 4.434 3.960 -0.000 0.000 0.308 282 G C -0.566 174.276 174.900 -0.098 0.000 1.399 282 G CA -0.581 44.474 45.100 -0.074 0.000 1.221 282 G HN 0.236 nan 8.290 nan 0.000 0.596 283 K N 0.067 120.362 120.400 -0.175 0.000 2.221 283 K HA 0.315 4.635 4.320 -0.000 0.000 0.243 283 K C 1.031 177.500 176.600 -0.219 0.000 0.968 283 K CA -0.922 55.215 56.287 -0.249 0.000 0.846 283 K CB 1.419 33.570 32.500 -0.583 0.000 1.141 283 K HN 0.167 nan 8.250 nan 0.000 0.434 284 N N 0.022 118.660 118.700 -0.103 0.000 2.515 284 N HA -0.043 4.697 4.740 -0.000 0.000 0.185 284 N C -0.360 175.158 175.510 0.014 0.000 1.109 284 N CA 0.487 53.525 53.050 -0.020 0.000 0.903 284 N CB -0.428 38.087 38.487 0.047 0.000 0.969 284 N HN 0.522 nan 8.380 nan 0.000 0.450 285 Y N -2.394 117.890 120.300 -0.027 0.000 2.524 285 Y HA 0.659 5.209 4.550 -0.000 0.000 0.344 285 Y C -0.751 175.137 175.900 -0.020 0.000 1.012 285 Y CA -2.281 55.795 58.100 -0.040 0.000 1.068 285 Y CB 0.732 39.151 38.460 -0.069 0.000 1.249 285 Y HN -0.171 nan 8.280 nan 0.000 0.468 286 c N 3.183 121.838 118.600 0.092 0.000 2.252 286 c HA 0.435 5.005 4.570 -0.000 0.000 0.342 286 c C 1.497 175.723 174.090 0.226 0.000 1.110 286 c CA 0.142 56.514 56.329 0.072 0.000 1.581 286 c CB -0.812 41.741 42.510 0.071 0.000 2.087 286 c HN 1.137 nan 8.230 nan 0.000 0.500 287 G N 2.534 111.459 108.800 0.209 0.000 3.088 287 G HA2 0.263 4.223 3.960 -0.000 0.000 0.217 287 G HA3 0.263 4.223 3.960 -0.000 0.000 0.217 287 G C 0.279 175.411 174.900 0.388 0.000 1.159 287 G CA 0.092 45.416 45.100 0.373 0.000 0.760 287 G HN 0.646 nan 8.290 nan 0.000 0.550 288 L N 2.035 123.392 121.223 0.223 0.000 2.322 288 L HA 0.408 4.748 4.340 -0.000 0.000 0.281 288 L C -2.178 174.625 176.870 -0.112 0.000 1.014 288 L CA -2.290 52.581 54.840 0.052 0.000 0.815 288 L CB 2.665 44.725 42.059 0.003 0.000 1.247 288 L HN -0.096 nan 8.230 nan 0.000 0.421 289 P HA 0.200 nan 4.420 nan 0.000 0.276 289 P C -0.432 176.774 177.300 -0.157 0.000 1.244 289 P CA -0.136 62.619 63.100 -0.574 0.000 0.801 289 P CB 1.734 32.851 31.700 -0.972 0.000 1.006 290 G N 0.942 109.743 108.800 0.002 0.000 2.753 290 G HA2 0.339 4.299 3.960 -0.000 0.000 0.285 290 G HA3 0.339 4.299 3.960 -0.000 0.000 0.285 290 G C -0.863 174.154 174.900 0.194 0.000 1.344 290 G CA -0.647 44.495 45.100 0.071 0.000 1.050 290 G HN 0.458 nan 8.290 nan 0.000 0.532 291 E N -0.197 120.129 120.200 0.211 0.000 2.227 291 E HA 0.470 4.820 4.350 -0.000 0.000 0.282 291 E C -1.262 175.615 176.600 0.463 0.000 1.015 291 E CA -0.106 56.478 56.400 0.307 0.000 0.823 291 E CB 1.460 31.340 29.700 0.300 0.000 1.081 291 E HN 0.511 nan 8.360 nan 0.000 0.396 292 Y N 0.267 120.734 120.300 0.278 0.000 2.741 292 Y HA 0.440 4.990 4.550 0.000 0.000 0.339 292 Y C -2.122 173.828 175.900 0.084 0.000 1.226 292 Y CA -1.423 56.717 58.100 0.067 0.000 1.072 292 Y CB 1.083 39.525 38.460 -0.031 0.000 1.331 292 Y HN 0.595 nan 8.280 nan 0.000 0.453 293 W N 5.266 126.259 121.300 -0.512 0.000 2.554 293 W HA 0.374 5.034 4.660 -0.000 0.000 0.324 293 W C -0.341 176.006 176.519 -0.288 0.000 1.018 293 W CA -1.015 55.997 57.345 -0.555 0.000 1.243 293 W CB 2.217 31.021 29.460 -1.093 0.000 1.345 293 W HN 0.914 nan 8.180 nan 0.000 0.441 294 L N 5.431 126.366 121.223 -0.479 0.000 2.042 294 L HA 0.133 4.473 4.340 -0.000 0.000 0.210 294 L C 0.813 177.442 176.870 -0.402 0.000 1.076 294 L CA 2.857 57.557 54.840 -0.234 0.000 0.749 294 L CB -0.705 41.240 42.059 -0.191 0.000 0.893 294 L HN 0.658 nan 8.230 nan 0.000 0.432 295 G N -1.658 106.729 108.800 -0.688 0.000 2.760 295 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.540 295 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.540 295 G C 0.060 174.717 174.900 -0.405 0.000 1.476 295 G CA -0.045 44.833 45.100 -0.370 0.000 0.949 295 G HN 0.259 nan 8.290 nan 0.000 0.633 296 N N 0.392 118.872 118.700 -0.367 0.000 2.091 296 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 296 N C 1.452 176.642 175.510 -0.533 0.000 1.021 296 N CA 1.670 54.276 53.050 -0.741 0.000 0.862 296 N CB 0.040 37.476 38.487 -1.752 0.000 1.018 296 N HN 0.575 nan 8.380 nan 0.000 0.429 297 D N 0.752 120.982 120.400 -0.284 0.000 2.097 297 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 297 D C 1.757 178.010 176.300 -0.080 0.000 0.984 297 D CA 1.106 55.081 54.000 -0.041 0.000 0.826 297 D CB -0.075 40.735 40.800 0.017 0.000 0.973 297 D HN 0.231 nan 8.370 nan 0.000 0.460 298 K N 0.194 120.489 120.400 -0.175 0.000 2.097 298 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 298 K C 2.264 178.810 176.600 -0.091 0.000 1.049 298 K CA 0.601 56.789 56.287 -0.164 0.000 0.933 298 K CB 0.014 32.275 32.500 -0.399 0.000 0.717 298 K HN 0.164 nan 8.250 nan 0.000 0.442 299 I N 0.213 120.682 120.570 -0.167 0.000 2.202 299 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 299 I C 2.609 178.669 176.117 -0.095 0.000 1.091 299 I CA 0.932 62.154 61.300 -0.130 0.000 1.368 299 I CB -0.351 37.532 38.000 -0.194 0.000 1.058 299 I HN 0.146 nan 8.210 nan 0.000 0.410 300 S N 0.256 115.914 115.700 -0.071 0.000 2.359 300 S HA -0.290 4.180 4.470 -0.000 0.000 0.224 300 S C 2.134 176.722 174.600 -0.019 0.000 1.035 300 S CA 1.724 59.916 58.200 -0.014 0.000 1.018 300 S CB -0.320 62.956 63.200 0.127 0.000 0.876 300 S HN 0.399 nan 8.310 nan 0.000 0.448 301 Q N 0.462 120.267 119.800 0.008 0.000 2.084 301 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 301 Q C 2.270 178.277 176.000 0.012 0.000 0.978 301 Q CA 1.508 57.324 55.803 0.022 0.000 0.844 301 Q CB -0.432 28.336 28.738 0.050 0.000 0.898 301 Q HN 0.627 nan 8.270 nan 0.000 0.426 302 L N 0.378 121.610 121.223 0.014 0.000 2.027 302 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 302 L C 2.683 179.538 176.870 -0.026 0.000 1.074 302 L CA 1.847 56.697 54.840 0.016 0.000 0.745 302 L CB -0.878 41.211 42.059 0.049 0.000 0.898 302 L HN 0.349 nan 8.230 nan 0.000 0.433 303 T N -2.814 111.689 114.554 -0.085 0.000 2.962 303 T HA -0.167 4.183 4.350 -0.000 0.000 0.270 303 T C 1.753 176.385 174.700 -0.114 0.000 1.088 303 T CA 0.746 62.754 62.100 -0.154 0.000 1.127 303 T CB -0.214 68.410 68.868 -0.407 0.000 0.883 303 T HN 0.290 nan 8.240 nan 0.000 0.493 304 R N -0.280 120.174 120.500 -0.076 0.000 2.388 304 R HA 0.429 4.769 4.340 -0.000 0.000 0.247 304 R C 1.871 178.156 176.300 -0.025 0.000 0.931 304 R CA -0.164 55.907 56.100 -0.048 0.000 1.082 304 R CB -0.110 30.170 30.300 -0.033 0.000 1.135 304 R HN 0.412 nan 8.270 nan 0.000 0.525 305 M N -0.298 119.288 119.600 -0.023 0.000 2.349 305 M HA 0.054 4.534 4.480 -0.000 0.000 0.266 305 M C 0.863 177.153 176.300 -0.016 0.000 1.076 305 M CA 0.888 56.179 55.300 -0.013 0.000 1.126 305 M CB 0.445 33.037 32.600 -0.013 0.000 1.392 305 M HN 0.293 nan 8.290 nan 0.000 0.440 306 G N -0.798 107.987 108.800 -0.026 0.000 2.315 306 G HA2 0.249 4.209 3.960 -0.000 0.000 0.294 306 G HA3 0.249 4.209 3.960 -0.000 0.000 0.294 306 G C -3.138 171.748 174.900 -0.024 0.000 1.300 306 G CA -1.150 43.937 45.100 -0.022 0.000 0.843 306 G HN -0.159 nan 8.290 nan 0.000 0.527 307 P HA 0.323 nan 4.420 nan 0.000 0.262 307 P C -0.397 176.921 177.300 0.030 0.000 1.182 307 P CA 0.698 63.826 63.100 0.047 0.000 0.761 307 P CB 0.726 32.519 31.700 0.155 0.000 0.795 308 T N 2.371 116.956 114.554 0.052 0.000 2.886 308 T HA 0.347 4.697 4.350 -0.000 0.000 0.292 308 T C -0.431 174.371 174.700 0.170 0.000 1.012 308 T CA -0.825 61.329 62.100 0.090 0.000 0.982 308 T CB 1.237 70.151 68.868 0.077 0.000 1.018 308 T HN 0.402 nan 8.240 nan 0.000 0.451 309 E N 2.213 122.551 120.200 0.230 0.000 2.222 309 E HA 0.739 5.089 4.350 -0.000 0.000 0.272 309 E C -1.144 175.701 176.600 0.408 0.000 0.982 309 E CA -1.088 55.489 56.400 0.296 0.000 0.842 309 E CB 1.587 31.511 29.700 0.374 0.000 1.144 309 E HN 0.305 nan 8.360 nan 0.000 0.397 310 L N 2.477 123.902 121.223 0.337 0.000 2.365 310 L HA 0.475 4.815 4.340 -0.000 0.000 0.273 310 L C -1.797 175.096 176.870 0.038 0.000 1.000 310 L CA -1.003 53.926 54.840 0.149 0.000 0.819 310 L CB 1.812 43.730 42.059 -0.234 0.000 1.284 310 L HN 0.660 nan 8.230 nan 0.000 0.418 311 L N 6.442 127.549 121.223 -0.195 0.000 2.372 311 L HA 0.630 4.970 4.340 -0.000 0.000 0.273 311 L C -1.360 175.238 176.870 -0.453 0.000 0.989 311 L CA -0.125 54.349 54.840 -0.611 0.000 0.841 311 L CB 1.133 42.435 42.059 -1.262 0.000 1.225 311 L HN 0.556 nan 8.230 nan 0.000 0.414 312 I N 4.333 124.676 120.570 -0.379 0.000 2.354 312 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 312 I C -0.200 175.659 176.117 -0.430 0.000 0.989 312 I CA -0.435 60.677 61.300 -0.313 0.000 1.188 312 I CB 1.543 39.419 38.000 -0.207 0.000 1.342 312 I HN 0.601 nan 8.210 nan 0.000 0.457 313 E N 7.399 127.373 120.200 -0.377 0.000 2.277 313 E HA 0.759 5.109 4.350 -0.000 0.000 0.266 313 E C -0.869 175.531 176.600 -0.333 0.000 0.901 313 E CA -0.913 55.256 56.400 -0.386 0.000 0.782 313 E CB 2.720 32.218 29.700 -0.337 0.000 1.228 313 E HN 0.533 nan 8.360 nan 0.000 0.424 314 M N -0.319 119.070 119.600 -0.353 0.000 2.578 314 M HA 0.603 5.083 4.480 -0.000 0.000 0.276 314 M C -1.501 174.698 176.300 -0.168 0.000 1.245 314 M CA -0.842 54.318 55.300 -0.232 0.000 0.871 314 M CB 2.651 35.124 32.600 -0.212 0.000 1.722 314 M HN 0.419 nan 8.290 nan 0.000 0.473 315 E N 1.530 121.727 120.200 -0.006 0.000 2.308 315 E HA 0.370 4.720 4.350 -0.000 0.000 0.275 315 E C -1.834 174.863 176.600 0.162 0.000 0.890 315 E CA -0.587 55.855 56.400 0.069 0.000 0.754 315 E CB 2.381 32.036 29.700 -0.074 0.000 1.207 315 E HN 0.814 nan 8.360 nan 0.000 0.426 316 D N 1.420 122.002 120.400 0.302 0.000 2.451 316 D HA 0.082 4.722 4.640 -0.000 0.000 0.259 316 D C 0.219 176.540 176.300 0.036 0.000 1.201 316 D CA -0.388 53.753 54.000 0.234 0.000 1.028 316 D CB 0.290 41.130 40.800 0.066 0.000 1.095 316 D HN 0.480 nan 8.370 nan 0.000 0.539 317 W N -0.977 120.399 121.300 0.126 0.000 3.391 317 W HA 0.210 4.870 4.660 -0.000 0.000 0.275 317 W C 1.703 178.233 176.519 0.017 0.000 1.318 317 W CA -0.118 57.223 57.345 -0.007 0.000 1.665 317 W CB -0.138 29.254 29.460 -0.113 0.000 1.078 317 W HN 0.458 nan 8.180 nan 0.000 0.732 318 K N -0.399 120.096 120.400 0.158 0.000 2.402 318 K HA 0.275 4.595 4.320 -0.000 0.000 0.203 318 K C 1.634 178.271 176.600 0.062 0.000 1.077 318 K CA 0.862 57.212 56.287 0.105 0.000 1.051 318 K CB 0.398 32.949 32.500 0.084 0.000 0.907 318 K HN 0.017 nan 8.250 nan 0.000 0.554 319 G N 1.145 109.969 108.800 0.039 0.000 2.195 319 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.224 319 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.224 319 G C -0.538 174.392 174.900 0.050 0.000 0.990 319 G CA 0.097 45.208 45.100 0.017 0.000 0.639 319 G HN 0.373 nan 8.290 nan 0.000 0.514 320 D N 1.592 122.063 120.400 0.118 0.000 2.341 320 D HA 0.520 5.160 4.640 -0.000 0.000 0.245 320 D C 0.581 177.010 176.300 0.214 0.000 1.106 320 D CA 0.447 54.552 54.000 0.175 0.000 0.905 320 D CB 1.105 42.067 40.800 0.269 0.000 1.202 320 D HN 0.614 nan 8.370 nan 0.000 0.426 321 K N -0.675 119.740 120.400 0.025 0.000 2.502 321 K HA 0.649 4.969 4.320 -0.000 0.000 0.257 321 K C -0.738 175.586 176.600 -0.459 0.000 0.938 321 K CA -0.889 55.272 56.287 -0.211 0.000 0.819 321 K CB 1.884 34.280 32.500 -0.173 0.000 1.333 321 K HN 0.256 nan 8.250 nan 0.000 0.434 322 V N -2.233 117.206 119.914 -0.792 0.000 3.156 322 V HA 0.771 4.891 4.120 -0.000 0.000 0.310 322 V C -1.280 174.429 176.094 -0.642 0.000 1.234 322 V CA -1.051 60.787 62.300 -0.771 0.000 1.065 322 V CB 1.919 33.033 31.823 -1.182 0.000 1.088 322 V HN 1.051 nan 8.190 nan 0.000 0.451 323 K N 0.742 120.821 120.400 -0.535 0.000 2.551 323 K HA 0.897 5.217 4.320 -0.000 0.000 0.269 323 K C -1.272 175.083 176.600 -0.409 0.000 0.949 323 K CA -0.424 55.568 56.287 -0.492 0.000 0.849 323 K CB 2.347 34.596 32.500 -0.417 0.000 1.411 323 K HN 1.607 nan 8.250 nan 0.000 0.432 324 A N 2.177 124.748 122.820 -0.415 0.000 2.330 324 A HA 0.485 4.805 4.320 -0.000 0.000 0.313 324 A C -1.483 175.877 177.584 -0.374 0.000 1.124 324 A CA -0.675 51.218 52.037 -0.240 0.000 0.774 324 A CB 0.799 19.797 19.000 -0.003 0.000 1.198 324 A HN 0.697 nan 8.150 nan 0.000 0.465 325 H N 1.411 120.150 119.070 -0.552 0.000 2.481 325 H HA 0.484 5.040 4.556 -0.000 0.000 0.333 325 H C -1.774 173.196 175.328 -0.596 0.000 1.066 325 H CA -0.100 55.679 56.048 -0.448 0.000 1.209 325 H CB 1.223 30.773 29.762 -0.353 0.000 1.445 325 H HN 0.611 nan 8.280 nan 0.000 0.488 326 Y N 1.895 122.309 120.300 0.190 0.000 2.376 326 Y HA 0.201 4.751 4.550 -0.000 0.000 0.326 326 Y C 1.446 177.388 175.900 0.070 0.000 0.970 326 Y CA -0.537 57.636 58.100 0.123 0.000 1.248 326 Y CB 1.856 40.366 38.460 0.082 0.000 1.117 326 Y HN 0.865 nan 8.280 nan 0.000 0.476 327 G N 2.183 111.013 108.800 0.049 0.000 2.485 327 G HA2 0.008 3.968 3.960 -0.000 0.000 0.221 327 G HA3 0.008 3.968 3.960 -0.000 0.000 0.221 327 G C 0.670 175.351 174.900 -0.364 0.000 1.115 327 G CA 0.844 45.799 45.100 -0.242 0.000 0.751 327 G HN 0.803 nan 8.290 nan 0.000 0.567 328 G N -1.226 107.516 108.800 -0.096 0.000 2.566 328 G HA2 0.531 4.491 3.960 -0.000 0.000 0.311 328 G HA3 0.531 4.491 3.960 -0.000 0.000 0.311 328 G C -1.949 173.045 174.900 0.158 0.000 1.322 328 G CA -0.705 44.368 45.100 -0.046 0.000 0.969 328 G HN 0.214 nan 8.290 nan 0.000 0.490 329 F N 1.324 121.244 119.950 -0.049 0.000 2.605 329 F HA 0.731 5.258 4.527 -0.000 0.000 0.320 329 F C -0.960 174.797 175.800 -0.072 0.000 1.159 329 F CA -0.690 57.271 58.000 -0.065 0.000 0.999 329 F CB 2.149 41.143 39.000 -0.010 0.000 1.258 329 F HN 0.502 nan 8.300 nan 0.000 0.464 330 T N 5.307 119.590 114.554 -0.452 0.000 2.933 330 T HA 0.680 5.030 4.350 -0.000 0.000 0.305 330 T C -1.724 172.651 174.700 -0.543 0.000 1.092 330 T CA -0.581 61.218 62.100 -0.502 0.000 1.008 330 T CB 2.121 70.861 68.868 -0.214 0.000 1.102 330 T HN 0.403 nan 8.240 nan 0.000 0.469 331 V N 4.189 123.846 119.914 -0.428 0.000 2.482 331 V HA 0.390 4.510 4.120 -0.000 0.000 0.295 331 V C -0.204 175.895 176.094 0.010 0.000 1.026 331 V CA -0.971 61.226 62.300 -0.171 0.000 0.856 331 V CB 1.795 33.551 31.823 -0.112 0.000 1.001 331 V HN 0.750 nan 8.190 nan 0.000 0.424 332 Q N 2.652 122.518 119.800 0.110 0.000 2.500 332 Q HA 0.242 4.582 4.340 -0.000 0.000 0.215 332 Q C 0.323 176.448 176.000 0.210 0.000 1.062 332 Q CA -0.208 55.672 55.803 0.128 0.000 0.996 332 Q CB 0.599 29.416 28.738 0.133 0.000 1.239 332 Q HN 0.944 nan 8.270 nan 0.000 0.578 333 N N -0.917 117.857 118.700 0.124 0.000 2.294 333 N HA -0.077 4.663 4.740 -0.000 0.000 0.248 333 N C 0.705 176.114 175.510 -0.167 0.000 1.300 333 N CA -0.078 53.030 53.050 0.097 0.000 0.925 333 N CB 0.385 38.905 38.487 0.056 0.000 1.188 333 N HN 0.652 nan 8.380 nan 0.000 0.512 334 E N -0.688 119.300 120.200 -0.354 0.000 2.077 334 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 334 E C 1.771 178.213 176.600 -0.264 0.000 0.989 334 E CA 1.394 57.379 56.400 -0.691 0.000 0.800 334 E CB -0.406 29.144 29.700 -0.251 0.000 0.746 334 E HN 0.674 nan 8.360 nan 0.000 0.452 335 A N 1.297 124.045 122.820 -0.120 0.000 1.948 335 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 335 A C 1.751 179.287 177.584 -0.080 0.000 1.177 335 A CA 1.660 53.652 52.037 -0.076 0.000 0.636 335 A CB -0.469 18.510 19.000 -0.036 0.000 0.815 335 A HN 0.276 nan 8.150 nan 0.000 0.449 336 N N -0.328 118.342 118.700 -0.050 0.000 2.313 336 N HA 0.066 4.806 4.740 -0.000 0.000 0.207 336 N C -0.491 175.066 175.510 0.078 0.000 1.141 336 N CA 0.304 53.370 53.050 0.026 0.000 0.830 336 N CB 0.110 38.657 38.487 0.099 0.000 1.008 336 N HN 0.469 nan 8.380 nan 0.000 0.481 337 K N 0.116 120.498 120.400 -0.029 0.000 3.071 337 K HA -0.227 4.093 4.320 -0.000 0.000 0.265 337 K C -0.849 176.028 176.600 0.461 0.000 1.060 337 K CA 0.218 56.594 56.287 0.149 0.000 0.767 337 K CB -1.889 30.582 32.500 -0.049 0.000 1.241 337 K HN 0.231 nan 8.250 nan 0.000 0.486 338 Y N -1.633 118.902 120.300 0.392 0.000 3.396 338 Y HA -0.321 4.229 4.550 -0.000 0.000 0.214 338 Y C 0.942 177.169 175.900 0.546 0.000 1.203 338 Y CA 1.442 59.764 58.100 0.370 0.000 1.401 338 Y CB -2.202 36.401 38.460 0.237 0.000 1.409 338 Y HN 0.510 nan 8.280 nan 0.000 0.594 339 Q N 0.794 120.934 119.800 0.567 0.000 2.304 339 Q HA 0.235 4.575 4.340 -0.000 0.000 0.301 339 Q C 0.202 176.266 176.000 0.106 0.000 1.063 339 Q CA 0.111 56.152 55.803 0.397 0.000 0.947 339 Q CB 0.483 29.389 28.738 0.280 0.000 1.201 339 Q HN 0.607 nan 8.270 nan 0.000 0.389 340 I N 2.214 122.675 120.570 -0.182 0.000 2.525 340 I HA 0.406 4.576 4.170 -0.000 0.000 0.301 340 I C -1.045 174.885 176.117 -0.311 0.000 0.992 340 I CA -0.273 60.736 61.300 -0.484 0.000 1.162 340 I CB 1.802 39.030 38.000 -1.286 0.000 1.332 340 I HN 0.580 nan 8.210 nan 0.000 0.458 341 S N 6.472 122.030 115.700 -0.238 0.000 2.619 341 S HA 0.711 5.181 4.470 -0.000 0.000 0.280 341 S C -1.277 173.279 174.600 -0.072 0.000 1.150 341 S CA -0.518 57.594 58.200 -0.147 0.000 0.978 341 S CB 1.293 64.428 63.200 -0.108 0.000 1.041 341 S HN 0.585 nan 8.310 nan 0.000 0.485 342 V N 2.791 122.649 119.914 -0.095 0.000 2.841 342 V HA 0.909 5.029 4.120 -0.000 0.000 0.310 342 V C -0.875 175.224 176.094 0.009 0.000 1.090 342 V CA -0.977 61.281 62.300 -0.070 0.000 0.930 342 V CB 1.480 33.054 31.823 -0.414 0.000 1.014 342 V HN 0.973 nan 8.190 nan 0.000 0.425 343 N N 1.064 119.836 118.700 0.121 0.000 3.316 343 N HA 0.493 5.233 4.740 -0.000 0.000 0.300 343 N C -0.792 174.838 175.510 0.200 0.000 1.567 343 N CA -0.806 52.332 53.050 0.147 0.000 0.821 343 N CB 0.756 39.275 38.487 0.053 0.000 1.748 343 N HN 0.733 nan 8.380 nan 0.000 0.603 344 K N -1.090 119.386 120.400 0.128 0.000 3.419 344 K HA -0.275 4.045 4.320 -0.000 0.000 0.272 344 K C -1.287 175.367 176.600 0.090 0.000 0.973 344 K CA 0.368 56.695 56.287 0.065 0.000 0.749 344 K CB -1.703 30.758 32.500 -0.065 0.000 1.403 344 K HN 0.552 nan 8.250 nan 0.000 0.456 345 Y N 1.876 122.203 120.300 0.045 0.000 2.301 345 Y HA 0.350 4.900 4.550 -0.000 0.000 0.328 345 Y C 0.365 176.205 175.900 -0.100 0.000 1.242 345 Y CA -0.188 57.853 58.100 -0.099 0.000 1.323 345 Y CB 0.831 39.284 38.460 -0.012 0.000 1.266 345 Y HN 0.356 nan 8.280 nan 0.000 0.527 346 R N 3.165 122.804 120.500 -1.435 0.000 2.687 346 R HA 0.743 5.083 4.340 -0.000 0.000 0.265 346 R C -1.187 174.460 176.300 -1.087 0.000 1.048 346 R CA -0.377 55.075 56.100 -1.080 0.000 0.884 346 R CB 1.126 31.149 30.300 -0.461 0.000 1.258 346 R HN 1.219 nan 8.270 nan 0.000 0.469 347 G N -0.048 108.373 108.800 -0.632 0.000 2.339 347 G HA2 0.172 4.132 3.960 -0.000 0.000 0.275 347 G HA3 0.172 4.132 3.960 -0.000 0.000 0.275 347 G C -0.106 174.706 174.900 -0.146 0.000 1.323 347 G CA -0.135 44.759 45.100 -0.344 0.000 0.927 347 G HN 1.000 nan 8.290 nan 0.000 0.486 348 T N -2.686 111.784 114.554 -0.140 0.000 3.004 348 T HA 0.564 4.914 4.350 -0.000 0.000 0.266 348 T C 2.007 176.619 174.700 -0.148 0.000 0.986 348 T CA 1.399 63.426 62.100 -0.121 0.000 0.902 348 T CB 0.861 69.608 68.868 -0.201 0.000 1.118 348 T HN 1.646 nan 8.240 nan 0.000 0.522 349 A N 1.523 124.248 122.820 -0.158 0.000 2.072 349 A HA 0.642 4.962 4.320 -0.000 0.000 0.216 349 A C 1.480 179.286 177.584 0.370 0.000 1.156 349 A CA 0.547 52.489 52.037 -0.158 0.000 0.701 349 A CB -0.844 17.804 19.000 -0.586 0.000 0.816 349 A HN 1.557 nan 8.150 nan 0.000 0.458 350 G N -0.754 108.293 108.800 0.413 0.000 2.911 350 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 350 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 350 G C -0.399 174.642 174.900 0.234 0.000 1.136 350 G CA -0.177 45.129 45.100 0.343 0.000 0.764 350 G HN 0.487 nan 8.290 nan 0.000 0.626 351 N N 1.256 119.751 118.700 -0.341 0.000 2.892 351 N HA 0.335 5.075 4.740 -0.000 0.000 0.300 351 N C 1.804 177.220 175.510 -0.155 0.000 1.211 351 N CA 0.499 53.178 53.050 -0.620 0.000 1.158 351 N CB -0.081 37.795 38.487 -1.018 0.000 1.455 351 N HN 0.876 nan 8.380 nan 0.000 0.524 352 A N 2.781 125.555 122.820 -0.077 0.000 1.930 352 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 352 A C 2.023 179.554 177.584 -0.089 0.000 1.175 352 A CA 0.831 52.697 52.037 -0.285 0.000 0.627 352 A CB -0.237 18.153 19.000 -1.017 0.000 0.815 352 A HN 0.601 nan 8.150 nan 0.000 0.443 353 L N -1.563 119.676 121.223 0.026 0.000 2.046 353 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 353 L C 2.725 179.591 176.870 -0.007 0.000 1.077 353 L CA 1.694 56.575 54.840 0.069 0.000 0.747 353 L CB -0.535 41.451 42.059 -0.122 0.000 0.896 353 L HN 0.433 nan 8.230 nan 0.000 0.432 354 M N -1.312 118.280 119.600 -0.013 0.000 2.466 354 M HA -0.024 4.456 4.480 -0.000 0.000 0.265 354 M C 0.885 177.157 176.300 -0.048 0.000 1.122 354 M CA 0.911 56.195 55.300 -0.027 0.000 1.157 354 M CB 0.120 32.738 32.600 0.030 0.000 1.352 354 M HN 0.087 nan 8.290 nan 0.000 0.464 355 D N -0.092 120.270 120.400 -0.063 0.000 2.449 355 D HA 0.288 4.928 4.640 -0.000 0.000 0.210 355 D C 0.942 177.199 176.300 -0.072 0.000 1.094 355 D CA 0.700 54.662 54.000 -0.064 0.000 0.846 355 D CB 0.714 41.477 40.800 -0.061 0.000 1.003 355 D HN 0.348 nan 8.370 nan 0.000 0.504 356 G N 1.129 109.877 108.800 -0.087 0.000 2.760 356 G HA2 0.025 3.985 3.960 -0.000 0.000 0.246 356 G HA3 0.025 3.985 3.960 -0.000 0.000 0.246 356 G C -0.045 174.810 174.900 -0.074 0.000 1.359 356 G CA -0.517 44.525 45.100 -0.096 0.000 0.861 356 G HN 0.442 nan 8.290 nan 0.000 0.541 357 A N -0.083 122.704 122.820 -0.055 0.000 2.492 357 A HA 0.614 4.934 4.320 -0.000 0.000 0.254 357 A C 1.758 179.337 177.584 -0.008 0.000 1.091 357 A CA 1.205 53.225 52.037 -0.028 0.000 0.768 357 A CB 0.198 19.197 19.000 -0.002 0.000 1.028 357 A HN 2.336 nan 8.150 nan 0.000 0.498 358 S N 1.896 117.602 115.700 0.009 0.000 2.474 358 S HA -0.176 4.294 4.470 -0.000 0.000 0.235 358 S C 1.329 175.945 174.600 0.026 0.000 0.997 358 S CA 1.347 59.560 58.200 0.022 0.000 0.949 358 S CB -0.247 62.979 63.200 0.044 0.000 0.766 358 S HN 0.765 nan 8.310 nan 0.000 0.517 359 Q N 1.211 121.029 119.800 0.030 0.000 2.123 359 Q HA 0.309 4.649 4.340 -0.000 0.000 0.199 359 Q C 0.596 176.610 176.000 0.024 0.000 0.966 359 Q CA 0.572 56.395 55.803 0.032 0.000 0.845 359 Q CB -0.489 28.274 28.738 0.043 0.000 0.907 359 Q HN 0.560 nan 8.270 nan 0.000 0.439 360 L N 0.901 122.135 121.223 0.018 0.000 2.417 360 L HA 0.176 4.516 4.340 -0.000 0.000 0.268 360 L C 0.078 176.951 176.870 0.005 0.000 1.158 360 L CA -0.270 54.577 54.840 0.012 0.000 0.819 360 L CB 0.353 42.416 42.059 0.005 0.000 1.112 360 L HN 0.183 nan 8.230 nan 0.000 0.458 361 M N 0.848 120.450 119.600 0.005 0.000 2.664 361 M HA 0.472 4.952 4.480 -0.000 0.000 0.314 361 M C 0.701 176.998 176.300 -0.004 0.000 1.200 361 M CA -0.330 54.971 55.300 0.001 0.000 0.916 361 M CB 1.167 33.770 32.600 0.005 0.000 1.717 361 M HN 0.792 nan 8.290 nan 0.000 0.470 362 G N 2.097 110.893 108.800 -0.007 0.000 2.594 362 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.297 362 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.297 362 G C 0.706 175.594 174.900 -0.020 0.000 1.273 362 G CA 0.700 45.793 45.100 -0.011 0.000 0.974 362 G HN 0.900 nan 8.290 nan 0.000 0.552 363 E N 1.122 121.308 120.200 -0.022 0.000 2.333 363 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 363 E C 1.857 178.432 176.600 -0.042 0.000 1.007 363 E CA 1.604 57.983 56.400 -0.036 0.000 0.845 363 E CB -0.390 29.289 29.700 -0.036 0.000 0.766 363 E HN 0.491 nan 8.360 nan 0.000 0.507 364 N N 1.423 120.110 118.700 -0.023 0.000 2.244 364 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 364 N C 1.840 177.331 175.510 -0.031 0.000 1.016 364 N CA 1.071 54.112 53.050 -0.016 0.000 0.866 364 N CB -0.402 38.089 38.487 0.006 0.000 0.980 364 N HN 0.326 nan 8.380 nan 0.000 0.430 365 R N 0.459 120.940 120.500 -0.032 0.000 2.062 365 R HA -0.073 4.267 4.340 -0.000 0.000 0.229 365 R C 2.163 178.424 176.300 -0.066 0.000 1.128 365 R CA 1.724 57.800 56.100 -0.040 0.000 0.960 365 R CB -0.499 29.783 30.300 -0.030 0.000 0.855 365 R HN 0.250 nan 8.270 nan 0.000 0.432 366 T N 0.193 114.706 114.554 -0.068 0.000 2.881 366 T HA -0.160 4.190 4.350 -0.000 0.000 0.270 366 T C 1.820 176.448 174.700 -0.119 0.000 1.068 366 T CA 1.498 63.546 62.100 -0.086 0.000 1.131 366 T CB -0.274 68.550 68.868 -0.074 0.000 0.871 366 T HN 0.478 nan 8.240 nan 0.000 0.479 367 M N 1.182 120.707 119.600 -0.125 0.000 2.659 367 M HA 0.199 4.679 4.480 -0.000 0.000 0.243 367 M C 1.400 177.599 176.300 -0.168 0.000 1.111 367 M CA 1.152 56.348 55.300 -0.173 0.000 1.070 367 M CB -0.526 31.947 32.600 -0.212 0.000 1.525 367 M HN 0.282 nan 8.290 nan 0.000 0.517 368 T N -2.024 112.437 114.554 -0.155 0.000 3.129 368 T HA 0.429 4.779 4.350 -0.000 0.000 0.267 368 T C 0.378 174.871 174.700 -0.345 0.000 1.018 368 T CA -0.492 61.493 62.100 -0.192 0.000 0.903 368 T CB -0.265 68.541 68.868 -0.103 0.000 1.067 368 T HN 0.384 nan 8.240 nan 0.000 0.549 369 I N 2.534 122.941 120.570 -0.271 0.000 2.496 369 I HA 0.182 4.352 4.170 -0.000 0.000 0.285 369 I C 1.427 177.354 176.117 -0.317 0.000 1.080 369 I CA -0.513 60.637 61.300 -0.250 0.000 1.404 369 I CB 0.741 38.652 38.000 -0.148 0.000 1.403 369 I HN 0.274 nan 8.210 nan 0.000 0.539 370 H N 3.291 122.342 119.070 -0.032 0.000 2.582 370 H HA 0.065 4.621 4.556 -0.000 0.000 0.269 370 H C 0.585 175.827 175.328 -0.143 0.000 0.962 370 H CA 0.049 56.074 56.048 -0.038 0.000 1.230 370 H CB 0.064 29.842 29.762 0.026 0.000 1.445 370 H HN 0.511 nan 8.280 nan 0.000 0.528 371 N N 0.871 119.534 118.700 -0.062 0.000 2.411 371 N HA 0.008 4.748 4.740 -0.000 0.000 0.261 371 N C 1.227 176.648 175.510 -0.149 0.000 1.248 371 N CA 1.372 54.340 53.050 -0.136 0.000 0.885 371 N CB 0.260 38.680 38.487 -0.113 0.000 1.062 371 N HN 0.552 nan 8.380 nan 0.000 0.471 372 G N 2.546 111.232 108.800 -0.191 0.000 2.176 372 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 372 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 372 G C 0.215 174.933 174.900 -0.304 0.000 0.979 372 G CA 0.320 45.289 45.100 -0.218 0.000 0.641 372 G HN 0.522 nan 8.290 nan 0.000 0.530 373 M N -0.153 119.321 119.600 -0.210 0.000 2.163 373 M HA 0.670 5.150 4.480 -0.000 0.000 0.305 373 M C 0.687 176.964 176.300 -0.038 0.000 1.166 373 M CA -0.742 54.464 55.300 -0.156 0.000 1.132 373 M CB -0.160 32.480 32.600 0.067 0.000 1.413 373 M HN -0.013 nan 8.290 nan 0.000 0.478 374 F N -0.253 119.883 119.950 0.310 0.000 2.411 374 F HA 0.454 4.981 4.527 -0.000 0.000 0.324 374 F C -0.001 176.085 175.800 0.476 0.000 1.086 374 F CA -0.768 57.478 58.000 0.410 0.000 1.028 374 F CB 0.422 39.586 39.000 0.274 0.000 1.284 374 F HN 0.282 nan 8.300 nan 0.000 0.501 375 F N 0.575 120.834 119.950 0.515 0.000 2.385 375 F HA 0.532 5.059 4.527 0.000 0.000 0.336 375 F C -0.020 175.965 175.800 0.309 0.000 1.100 375 F CA -0.000 58.041 58.000 0.069 0.000 1.116 375 F CB 0.791 39.730 39.000 -0.101 0.000 1.166 375 F HN 0.252 nan 8.300 nan 0.000 0.511 376 S N 2.040 117.542 115.700 -0.331 0.000 2.570 376 S HA 0.728 5.198 4.470 -0.000 0.000 0.286 376 S C -0.751 173.770 174.600 -0.132 0.000 1.099 376 S CA -0.722 57.501 58.200 0.039 0.000 0.913 376 S CB 1.960 65.273 63.200 0.188 0.000 1.085 376 S HN 0.756 nan 8.310 nan 0.000 0.480 377 T N -0.711 113.929 114.554 0.143 0.000 2.901 377 T HA 0.440 4.790 4.350 -0.000 0.000 0.293 377 T C 0.575 175.360 174.700 0.141 0.000 1.084 377 T CA -0.841 61.334 62.100 0.125 0.000 1.008 377 T CB 0.498 69.513 68.868 0.245 0.000 1.170 377 T HN 0.658 nan 8.240 nan 0.000 0.509 378 Y N 0.477 120.838 120.300 0.102 0.000 2.569 378 Y HA 0.064 4.614 4.550 -0.000 0.000 0.293 378 Y C 1.212 177.153 175.900 0.069 0.000 1.144 378 Y CA 1.166 59.303 58.100 0.062 0.000 1.321 378 Y CB -0.538 37.960 38.460 0.062 0.000 0.982 378 Y HN 0.666 nan 8.280 nan 0.000 0.558 379 D N -0.082 120.170 120.400 -0.245 0.000 2.440 379 D HA 0.153 4.793 4.640 -0.000 0.000 0.216 379 D C -0.181 176.079 176.300 -0.068 0.000 1.150 379 D CA -0.261 53.633 54.000 -0.177 0.000 0.832 379 D CB 0.069 40.684 40.800 -0.308 0.000 0.992 379 D HN 0.267 nan 8.370 nan 0.000 0.502 380 R N 1.093 121.590 120.500 -0.005 0.000 2.810 380 R HA 0.197 4.537 4.340 -0.000 0.000 0.280 380 R C -1.953 174.355 176.300 0.014 0.000 1.517 380 R CA -0.415 55.655 56.100 -0.050 0.000 1.063 380 R CB 0.346 30.585 30.300 -0.102 0.000 1.275 380 R HN -0.180 nan 8.270 nan 0.000 0.464 381 D N 1.928 122.322 120.400 -0.009 0.000 2.352 381 D HA 0.202 4.842 4.640 -0.000 0.000 0.245 381 D C -0.471 175.854 176.300 0.041 0.000 1.224 381 D CA 0.183 54.204 54.000 0.035 0.000 0.879 381 D CB 0.733 41.550 40.800 0.029 0.000 1.057 381 D HN 0.434 nan 8.370 nan 0.000 0.491 382 N N 3.143 121.912 118.700 0.114 0.000 2.377 382 N HA 0.067 4.807 4.740 -0.000 0.000 0.259 382 N C -0.707 174.964 175.510 0.269 0.000 1.332 382 N CA -0.354 52.790 53.050 0.157 0.000 0.877 382 N CB 0.483 39.083 38.487 0.189 0.000 1.299 382 N HN 0.550 nan 8.380 nan 0.000 0.501 383 D N -1.415 119.116 120.400 0.217 0.000 2.414 383 D HA 0.191 4.831 4.640 -0.000 0.000 0.259 383 D C 1.542 177.946 176.300 0.172 0.000 1.269 383 D CA -0.415 53.721 54.000 0.227 0.000 1.028 383 D CB 0.196 41.126 40.800 0.217 0.000 1.093 383 D HN -0.056 nan 8.370 nan 0.000 0.545 384 G N -1.790 107.055 108.800 0.074 0.000 2.712 384 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.212 384 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.212 384 G C -0.155 174.652 174.900 -0.156 0.000 1.142 384 G CA -0.566 44.491 45.100 -0.073 0.000 0.789 384 G HN 0.442 nan 8.290 nan 0.000 0.535 385 W N 1.122 122.447 121.300 0.041 0.000 2.585 385 W HA 0.430 5.090 4.660 -0.000 0.000 0.337 385 W C 0.988 177.520 176.519 0.022 0.000 1.226 385 W CA -0.856 56.500 57.345 0.019 0.000 1.463 385 W CB 0.600 30.060 29.460 0.000 0.000 1.458 385 W HN -0.084 nan 8.180 nan 0.000 0.458 386 L N 2.733 124.091 121.223 0.226 0.000 2.552 386 L HA -0.017 4.323 4.340 -0.000 0.000 0.227 386 L C 1.891 178.856 176.870 0.158 0.000 1.146 386 L CA 0.122 55.052 54.840 0.150 0.000 0.858 386 L CB -0.944 41.169 42.059 0.090 0.000 0.969 386 L HN 0.334 nan 8.230 nan 0.000 0.451 387 T N -0.346 114.347 114.554 0.231 0.000 2.663 387 T HA -0.044 4.306 4.350 -0.000 0.000 0.325 387 T C 1.203 175.949 174.700 0.077 0.000 1.059 387 T CA 0.566 62.750 62.100 0.140 0.000 1.039 387 T CB 0.661 69.593 68.868 0.107 0.000 0.996 387 T HN 0.371 nan 8.240 nan 0.000 0.539 388 S N 0.158 115.878 115.700 0.034 0.000 2.663 388 S HA 0.202 4.672 4.470 -0.000 0.000 0.243 388 S C 0.008 174.603 174.600 -0.009 0.000 1.009 388 S CA -0.597 57.612 58.200 0.015 0.000 0.988 388 S CB 0.174 63.381 63.200 0.012 0.000 0.896 388 S HN 0.740 nan 8.310 nan 0.000 0.502 389 D N 3.948 124.330 120.400 -0.030 0.000 2.352 389 D HA 0.189 4.829 4.640 -0.000 0.000 0.245 389 D C -1.235 175.030 176.300 -0.058 0.000 1.224 389 D CA -1.752 52.214 54.000 -0.056 0.000 0.879 389 D CB 1.599 42.340 40.800 -0.099 0.000 1.057 389 D HN 0.114 nan 8.370 nan 0.000 0.491 390 P HA -0.132 nan 4.420 nan 0.000 0.222 390 P C 0.483 177.751 177.300 -0.054 0.000 1.142 390 P CA 0.646 63.726 63.100 -0.034 0.000 0.788 390 P CB 0.297 31.985 31.700 -0.020 0.000 0.767 391 R N 0.043 120.499 120.500 -0.074 0.000 2.694 391 R HA 0.238 4.578 4.340 -0.000 0.000 0.334 391 R C 0.970 177.184 176.300 -0.142 0.000 1.143 391 R CA -0.056 55.986 56.100 -0.096 0.000 1.073 391 R CB 0.263 30.520 30.300 -0.071 0.000 1.366 391 R HN 0.171 nan 8.270 nan 0.000 0.577 392 K N 0.267 120.568 120.400 -0.166 0.000 2.501 392 K HA 0.124 4.444 4.320 -0.000 0.000 0.204 392 K C -0.203 176.264 176.600 -0.221 0.000 1.067 392 K CA -0.088 56.038 56.287 -0.269 0.000 1.060 392 K CB 1.175 33.445 32.500 -0.385 0.000 0.873 392 K HN 0.156 nan 8.250 nan 0.000 0.540 393 Q N 0.272 119.996 119.800 -0.126 0.000 2.337 393 Q HA 0.016 4.356 4.340 -0.000 0.000 0.270 393 Q C 0.770 176.700 176.000 -0.117 0.000 1.002 393 Q CA -0.269 55.492 55.803 -0.070 0.000 0.888 393 Q CB 1.102 29.808 28.738 -0.055 0.000 1.222 393 Q HN 0.231 nan 8.270 nan 0.000 0.400 394 c N 0.978 119.510 118.600 -0.113 0.000 2.435 394 c HA -0.054 4.516 4.570 -0.000 0.000 0.279 394 c C 1.464 175.237 174.090 -0.528 0.000 1.321 394 c CA 0.392 56.550 56.329 -0.284 0.000 1.752 394 c CB -0.160 42.148 42.510 -0.337 0.000 1.959 394 c HN 0.702 nan 8.230 nan 0.000 0.500 395 S N 0.686 116.122 115.700 -0.441 0.000 2.448 395 S HA 0.467 4.937 4.470 -0.000 0.000 0.320 395 S C -0.414 174.153 174.600 -0.055 0.000 1.071 395 S CA -0.399 57.644 58.200 -0.262 0.000 1.113 395 S CB -0.025 63.112 63.200 -0.104 0.000 0.972 395 S HN 0.440 nan 8.310 nan 0.000 0.465 396 K N 2.186 122.550 120.400 -0.059 0.000 2.316 396 K HA 0.350 4.670 4.320 -0.000 0.000 0.234 396 K C -0.389 176.190 176.600 -0.035 0.000 1.054 396 K CA -1.055 55.167 56.287 -0.108 0.000 0.879 396 K CB 0.881 33.056 32.500 -0.541 0.000 1.252 396 K HN 0.701 nan 8.250 nan 0.000 0.471 397 E N 0.457 120.619 120.200 -0.063 0.000 2.708 397 E HA -0.161 4.189 4.350 -0.000 0.000 0.260 397 E C 0.048 176.554 176.600 -0.157 0.000 0.937 397 E CA 1.029 57.248 56.400 -0.301 0.000 0.953 397 E CB 0.159 29.809 29.700 -0.084 0.000 0.915 397 E HN 0.699 nan 8.360 nan 0.000 0.487 398 A N 2.095 124.699 122.820 -0.361 0.000 3.396 398 A HA -0.198 4.122 4.320 -0.000 0.000 0.267 398 A C 0.754 178.338 177.584 0.001 0.000 1.139 398 A CA 1.197 53.153 52.037 -0.134 0.000 1.115 398 A CB -2.313 16.634 19.000 -0.089 0.000 1.133 398 A HN 0.854 nan 8.150 nan 0.000 0.920 399 G N -0.524 108.300 108.800 0.040 0.000 2.476 399 G HA2 0.622 4.582 3.960 -0.000 0.000 0.269 399 G HA3 0.622 4.582 3.960 -0.000 0.000 0.269 399 G C 0.538 175.578 174.900 0.234 0.000 1.195 399 G CA 0.403 45.592 45.100 0.148 0.000 0.843 399 G HN 1.480 nan 8.290 nan 0.000 0.545 400 G N -0.780 108.180 108.800 0.267 0.000 2.562 400 G HA2 0.537 4.497 3.960 -0.000 0.000 0.275 400 G HA3 0.537 4.497 3.960 -0.000 0.000 0.275 400 G C 0.404 175.389 174.900 0.142 0.000 1.196 400 G CA 0.050 45.324 45.100 0.291 0.000 0.908 400 G HN 0.834 nan 8.290 nan 0.000 0.524 401 G N -0.953 107.645 108.800 -0.337 0.000 2.372 401 G HA2 0.500 4.460 3.960 -0.000 0.000 0.283 401 G HA3 0.500 4.460 3.960 -0.000 0.000 0.283 401 G C -0.846 173.437 174.900 -1.028 0.000 1.177 401 G CA -0.484 43.999 45.100 -1.029 0.000 0.842 401 G HN 0.587 nan 8.290 nan 0.000 0.503 402 W N 2.630 122.911 121.300 -1.699 0.000 2.937 402 W HA 0.285 4.945 4.660 -0.000 0.000 0.360 402 W C -1.298 174.467 176.519 -1.257 0.000 1.215 402 W CA -1.225 55.226 57.345 -1.490 0.000 1.183 402 W CB 1.118 29.772 29.460 -1.343 0.000 1.458 402 W HN 0.440 nan 8.180 nan 0.000 0.574 403 W N 4.273 124.703 121.300 -1.451 0.000 1.496 403 W HA 0.155 4.815 4.660 -0.000 0.000 0.422 403 W C -0.634 175.755 176.519 -0.216 0.000 0.638 403 W CA -0.333 56.604 57.345 -0.679 0.000 2.105 403 W CB -1.071 28.002 29.460 -0.646 0.000 1.639 403 W HN 0.075 nan 8.180 nan 0.000 0.304 404 Y N 1.466 121.872 120.300 0.177 0.000 2.550 404 Y HA -0.109 4.441 4.550 -0.000 0.000 0.343 404 Y C 1.360 177.374 175.900 0.189 0.000 1.245 404 Y CA 1.110 59.405 58.100 0.325 0.000 1.462 404 Y CB 0.422 39.028 38.460 0.244 0.000 1.340 404 Y HN 0.160 nan 8.280 nan 0.000 0.604 405 N N 1.040 119.910 118.700 0.284 0.000 2.833 405 N HA 0.279 5.019 4.740 -0.000 0.000 0.168 405 N C -0.667 174.821 175.510 -0.037 0.000 1.383 405 N CA 0.104 53.179 53.050 0.041 0.000 1.103 405 N CB 0.598 39.022 38.487 -0.105 0.000 1.235 405 N HN 0.593 nan 8.380 nan 0.000 0.437 406 R N -0.418 120.007 120.500 -0.125 0.000 2.627 406 R HA 0.416 4.756 4.340 -0.000 0.000 0.251 406 R C -0.522 175.810 176.300 0.053 0.000 1.524 406 R CA -0.222 55.758 56.100 -0.201 0.000 1.606 406 R CB 0.100 29.872 30.300 -0.879 0.000 1.396 406 R HN 0.299 nan 8.270 nan 0.000 0.724 407 c N -0.592 118.052 118.600 0.073 0.000 2.426 407 c HA 0.289 4.859 4.570 -0.000 0.000 0.436 407 c C 0.508 174.765 174.090 0.278 0.000 1.380 407 c CA 0.198 56.617 56.329 0.149 0.000 2.446 407 c CB 0.311 42.871 42.510 0.082 0.000 2.794 407 c HN 0.714 nan 8.230 nan 0.000 0.559 408 H N -2.359 116.853 119.070 0.236 0.000 3.042 408 H HA 0.564 5.120 4.556 -0.000 0.000 0.346 408 H C -0.271 175.144 175.328 0.145 0.000 1.294 408 H CA 0.094 56.316 56.048 0.290 0.000 1.141 408 H CB 1.428 31.507 29.762 0.529 0.000 1.872 408 H HN -0.048 nan 8.280 nan 0.000 0.541 409 A N 0.924 124.011 122.820 0.445 0.000 2.211 409 A HA 0.693 5.013 4.320 -0.000 0.000 0.208 409 A C 0.552 178.167 177.584 0.051 0.000 1.250 409 A CA 0.610 52.746 52.037 0.165 0.000 0.935 409 A CB 0.353 19.346 19.000 -0.012 0.000 0.982 409 A HN 1.009 nan 8.150 nan 0.000 0.490 410 A N -0.338 122.561 122.820 0.132 0.000 2.587 410 A HA 0.685 5.005 4.320 -0.000 0.000 0.293 410 A C -1.367 175.875 177.584 -0.571 0.000 1.087 410 A CA -0.482 51.374 52.037 -0.301 0.000 0.692 410 A CB 1.084 19.650 19.000 -0.723 0.000 1.291 410 A HN 0.210 nan 8.150 nan 0.000 0.407 411 N N 1.014 119.287 118.700 -0.711 0.000 2.976 411 N HA 0.306 5.046 4.740 -0.000 0.000 0.220 411 N C -2.775 172.263 175.510 -0.787 0.000 1.428 411 N CA -1.091 51.267 53.050 -1.153 0.000 0.748 411 N CB 1.521 39.506 38.487 -0.837 0.000 1.484 411 N HN 0.090 nan 8.380 nan 0.000 0.578 412 P HA 0.008 nan 4.420 nan 0.000 0.221 412 P C 0.279 177.379 177.300 -0.333 0.000 1.145 412 P CA 0.989 63.851 63.100 -0.397 0.000 0.795 412 P CB 0.305 31.855 31.700 -0.250 0.000 0.775 413 N N -1.096 117.381 118.700 -0.372 0.000 2.268 413 N HA 0.094 4.834 4.740 -0.000 0.000 0.204 413 N C 1.107 176.584 175.510 -0.055 0.000 1.124 413 N CA 0.183 53.161 53.050 -0.119 0.000 0.838 413 N CB -0.214 38.373 38.487 0.165 0.000 0.994 413 N HN 0.072 nan 8.380 nan 0.000 0.489 414 G N 0.245 108.956 108.800 -0.148 0.000 2.631 414 G HA2 0.081 4.041 3.960 -0.000 0.000 0.271 414 G HA3 0.081 4.041 3.960 -0.000 0.000 0.271 414 G C 0.331 175.218 174.900 -0.021 0.000 1.302 414 G CA -0.476 44.594 45.100 -0.050 0.000 1.002 414 G HN 0.088 nan 8.290 nan 0.000 0.519 415 R N -1.006 119.477 120.500 -0.029 0.000 2.543 415 R HA 0.016 4.356 4.340 -0.000 0.000 0.277 415 R C -0.947 175.259 176.300 -0.157 0.000 1.074 415 R CA -0.266 55.759 56.100 -0.124 0.000 1.076 415 R CB 0.671 30.779 30.300 -0.321 0.000 0.993 415 R HN 0.519 nan 8.270 nan 0.000 0.459 416 Y N 3.344 123.521 120.300 -0.205 0.000 2.632 416 Y HA 0.076 4.626 4.550 0.000 0.000 0.336 416 Y C -0.624 175.200 175.900 -0.126 0.000 1.237 416 Y CA -0.217 57.827 58.100 -0.094 0.000 1.595 416 Y CB -0.352 38.120 38.460 0.020 0.000 1.508 416 Y HN 0.379 nan 8.280 nan 0.000 0.480 417 Y N 3.653 123.760 120.300 -0.320 0.000 2.402 417 Y HA -0.045 4.505 4.550 0.000 0.000 0.333 417 Y C 0.431 176.095 175.900 -0.393 0.000 1.076 417 Y CA -0.257 57.651 58.100 -0.320 0.000 1.299 417 Y CB 0.363 38.508 38.460 -0.524 0.000 1.197 417 Y HN 0.543 nan 8.280 nan 0.000 0.517 418 W N 3.994 125.148 121.300 -0.242 0.000 2.238 418 W HA 0.357 5.017 4.660 -0.000 0.000 0.321 418 W C 0.719 176.739 176.519 -0.831 0.000 1.293 418 W CA 0.864 57.924 57.345 -0.474 0.000 1.204 418 W CB 1.087 30.445 29.460 -0.169 0.000 1.167 418 W HN 0.824 nan 8.180 nan 0.000 0.553 419 G N 2.481 109.953 108.800 -2.212 0.000 2.284 419 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.230 419 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.230 419 G C 0.840 174.783 174.900 -1.595 0.000 1.021 419 G CA 0.676 44.853 45.100 -1.537 0.000 0.619 419 G HN 1.789 nan 8.290 nan 0.000 0.510 420 G N -0.290 107.519 108.800 -1.652 0.000 4.686 420 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.235 420 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.235 420 G C 0.303 174.700 174.900 -0.839 0.000 1.589 420 G CA 0.959 45.264 45.100 -1.325 0.000 1.172 420 G HN 1.708 nan 8.290 nan 0.000 0.660 421 Q N 1.827 121.365 119.800 -0.436 0.000 2.313 421 Q HA 0.580 4.920 4.340 -0.000 0.000 0.266 421 Q C -0.420 175.564 176.000 -0.026 0.000 0.989 421 Q CA 0.030 55.781 55.803 -0.087 0.000 0.890 421 Q CB 0.338 29.087 28.738 0.019 0.000 1.200 421 Q HN 1.055 nan 8.270 nan 0.000 0.396 422 Y N -0.478 119.723 120.300 -0.165 0.000 2.615 422 Y HA 0.837 5.387 4.550 0.000 0.000 0.341 422 Y C -0.888 174.987 175.900 -0.042 0.000 1.089 422 Y CA -0.861 57.108 58.100 -0.219 0.000 1.049 422 Y CB 0.898 38.978 38.460 -0.633 0.000 1.296 422 Y HN 0.592 nan 8.280 nan 0.000 0.470 423 T N -1.929 112.566 114.554 -0.098 0.000 2.887 423 T HA 0.227 4.577 4.350 -0.000 0.000 0.292 423 T C 0.504 175.058 174.700 -0.244 0.000 1.087 423 T CA -0.463 61.455 62.100 -0.303 0.000 1.009 423 T CB 1.142 69.811 68.868 -0.331 0.000 1.203 423 T HN 1.234 nan 8.240 nan 0.000 0.518 424 W N 1.956 122.915 121.300 -0.568 0.000 2.331 424 W HA -0.128 4.532 4.660 0.000 0.000 0.291 424 W C 0.332 176.838 176.519 -0.022 0.000 1.214 424 W CA 1.850 59.038 57.345 -0.261 0.000 1.228 424 W CB -0.938 28.293 29.460 -0.381 0.000 1.135 424 W HN 0.778 nan 8.180 nan 0.000 0.537 425 D N 0.149 119.722 120.400 -1.377 0.000 2.319 425 D HA -0.018 4.622 4.640 -0.000 0.000 0.230 425 D C 1.706 177.718 176.300 -0.481 0.000 1.094 425 D CA 0.276 53.520 54.000 -1.260 0.000 0.856 425 D CB -0.532 39.351 40.800 -1.529 0.000 0.915 425 D HN 0.301 nan 8.370 nan 0.000 0.517 426 M N -0.098 119.372 119.600 -0.216 0.000 2.538 426 M HA 0.244 4.724 4.480 -0.000 0.000 0.259 426 M C 0.891 177.294 176.300 0.171 0.000 1.217 426 M CA -0.093 55.207 55.300 0.001 0.000 1.131 426 M CB 0.814 33.459 32.600 0.075 0.000 1.382 426 M HN -0.028 nan 8.290 nan 0.000 0.520 427 A N 1.236 124.205 122.820 0.249 0.000 2.401 427 A HA 0.128 4.448 4.320 -0.000 0.000 0.259 427 A C 1.110 178.791 177.584 0.163 0.000 1.103 427 A CA -0.126 52.122 52.037 0.352 0.000 0.789 427 A CB 0.400 19.713 19.000 0.522 0.000 1.035 427 A HN 0.388 nan 8.150 nan 0.000 0.491 428 K N 0.457 120.882 120.400 0.042 0.000 2.113 428 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 428 K C 0.447 176.861 176.600 -0.309 0.000 1.047 428 K CA 1.945 58.107 56.287 -0.208 0.000 0.928 428 K CB -0.133 32.124 32.500 -0.405 0.000 0.716 428 K HN 0.887 nan 8.250 nan 0.000 0.446 429 H N -2.122 117.044 119.070 0.161 0.000 2.784 429 H HA 0.186 4.742 4.556 -0.000 0.000 0.273 429 H C 0.723 176.189 175.328 0.230 0.000 1.112 429 H CA 0.541 56.682 56.048 0.155 0.000 1.162 429 H CB 1.303 31.131 29.762 0.110 0.000 1.586 429 H HN 0.444 nan 8.280 nan 0.000 0.548 430 G N 2.474 111.510 108.800 0.393 0.000 2.176 430 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 430 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 430 G C 0.484 175.746 174.900 0.605 0.000 1.024 430 G CA 0.763 46.176 45.100 0.522 0.000 0.755 430 G HN 0.596 nan 8.290 nan 0.000 0.507 431 T N -2.120 112.758 114.554 0.541 0.000 2.908 431 T HA 0.580 4.930 4.350 -0.000 0.000 0.290 431 T C -0.195 174.578 174.700 0.121 0.000 1.034 431 T CA -0.067 62.270 62.100 0.394 0.000 1.010 431 T CB 2.209 71.222 68.868 0.242 0.000 1.068 431 T HN 0.447 nan 8.240 nan 0.000 0.481 432 D N 1.865 121.987 120.400 -0.464 0.000 2.470 432 D HA 0.070 4.710 4.640 -0.000 0.000 0.226 432 D C -0.166 176.162 176.300 0.046 0.000 1.196 432 D CA -0.431 53.181 54.000 -0.647 0.000 0.979 432 D CB 0.355 40.303 40.800 -1.420 0.000 1.059 432 D HN 0.699 nan 8.370 nan 0.000 0.515 433 D N 1.269 121.797 120.400 0.213 0.000 2.342 433 D HA 0.127 4.767 4.640 -0.000 0.000 0.221 433 D C 1.114 177.501 176.300 0.145 0.000 1.101 433 D CA -0.558 53.570 54.000 0.212 0.000 0.837 433 D CB -0.001 40.945 40.800 0.243 0.000 0.938 433 D HN 0.357 nan 8.370 nan 0.000 0.508 434 G N -0.073 108.804 108.800 0.129 0.000 2.525 434 G HA2 0.294 4.254 3.960 -0.000 0.000 0.276 434 G HA3 0.294 4.254 3.960 -0.000 0.000 0.276 434 G C -0.122 174.757 174.900 -0.035 0.000 1.388 434 G CA -0.622 44.481 45.100 0.007 0.000 1.050 434 G HN 0.098 nan 8.290 nan 0.000 0.520 435 V N 0.972 120.860 119.914 -0.043 0.000 2.223 435 V HA 0.205 4.325 4.120 -0.000 0.000 0.249 435 V C 0.195 176.304 176.094 0.024 0.000 1.233 435 V CA -0.247 62.019 62.300 -0.058 0.000 1.131 435 V CB 0.002 31.797 31.823 -0.046 0.000 1.298 435 V HN 0.328 nan 8.190 nan 0.000 0.498 436 V N 3.047 122.950 119.914 -0.018 0.000 2.713 436 V HA 0.484 4.604 4.120 -0.000 0.000 0.307 436 V C -0.235 175.957 176.094 0.164 0.000 1.052 436 V CA -0.587 61.758 62.300 0.076 0.000 0.967 436 V CB 2.334 34.148 31.823 -0.016 0.000 1.019 436 V HN 0.890 nan 8.190 nan 0.000 0.459 437 W N 5.245 126.593 121.300 0.081 0.000 1.752 437 W HA 0.286 4.946 4.660 -0.000 0.000 0.308 437 W C 0.429 177.051 176.519 0.171 0.000 0.978 437 W CA -0.622 56.799 57.345 0.126 0.000 1.401 437 W CB 1.270 30.837 29.460 0.178 0.000 1.522 437 W HN 0.647 nan 8.180 nan 0.000 0.359 438 M N 0.985 120.638 119.600 0.088 0.000 2.146 438 M HA -0.315 4.165 4.480 -0.000 0.000 0.256 438 M C 1.559 177.944 176.300 0.141 0.000 1.075 438 M CA 1.968 57.327 55.300 0.098 0.000 1.082 438 M CB -0.346 32.282 32.600 0.047 0.000 1.355 438 M HN 0.207 nan 8.290 nan 0.000 0.402 439 N N -1.308 117.466 118.700 0.123 0.000 2.520 439 N HA -0.165 4.575 4.740 -0.000 0.000 0.185 439 N C 1.243 177.019 175.510 0.442 0.000 1.068 439 N CA 1.030 54.218 53.050 0.230 0.000 0.911 439 N CB 0.059 38.659 38.487 0.187 0.000 0.961 439 N HN 0.517 nan 8.380 nan 0.000 0.446 440 W N 1.104 122.597 121.300 0.321 0.000 3.127 440 W HA 0.228 4.888 4.660 -0.000 0.000 0.248 440 W C 1.038 177.606 176.519 0.081 0.000 1.058 440 W CA 0.650 58.119 57.345 0.206 0.000 1.783 440 W CB 0.251 29.836 29.460 0.208 0.000 1.030 440 W HN -0.314 nan 8.180 nan 0.000 0.653 441 K N 0.599 120.982 120.400 -0.028 0.000 2.413 441 K HA 0.438 4.758 4.320 -0.000 0.000 0.204 441 K C 0.543 177.083 176.600 -0.100 0.000 1.041 441 K CA 0.710 56.791 56.287 -0.344 0.000 1.082 441 K CB 0.680 32.801 32.500 -0.630 0.000 0.871 441 K HN 0.202 nan 8.250 nan 0.000 0.535 442 G N 1.296 110.119 108.800 0.038 0.000 2.685 442 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.387 442 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.387 442 G C 0.538 175.495 174.900 0.095 0.000 1.324 442 G CA -0.066 45.075 45.100 0.069 0.000 0.878 442 G HN 0.082 nan 8.290 nan 0.000 0.527 443 S N -1.980 113.768 115.700 0.080 0.000 2.470 443 S HA 0.089 4.559 4.470 -0.000 0.000 0.225 443 S C 0.861 175.228 174.600 -0.389 0.000 1.006 443 S CA 1.551 59.704 58.200 -0.077 0.000 0.934 443 S CB 0.024 63.178 63.200 -0.076 0.000 0.778 443 S HN 0.769 nan 8.310 nan 0.000 0.517 444 W N 1.228 122.453 121.300 -0.125 0.000 1.931 444 W HA 0.549 5.209 4.660 -0.000 0.000 0.346 444 W C -0.634 175.700 176.519 -0.309 0.000 0.775 444 W CA -1.085 55.938 57.345 -0.538 0.000 2.738 444 W CB -0.144 28.941 29.460 -0.625 0.000 1.908 444 W HN 0.208 nan 8.180 nan 0.000 0.665 445 Y N 0.838 121.177 120.300 0.065 0.000 2.346 445 Y HA 0.549 5.099 4.550 -0.000 0.000 0.332 445 Y C -0.259 175.787 175.900 0.243 0.000 0.985 445 Y CA -1.035 57.160 58.100 0.160 0.000 1.112 445 Y CB 1.571 40.052 38.460 0.036 0.000 1.170 445 Y HN -0.207 nan 8.280 nan 0.000 0.447 446 S N 7.271 122.897 115.700 -0.124 0.000 2.429 446 S HA 0.504 4.974 4.470 -0.000 0.000 0.302 446 S C -0.229 174.329 174.600 -0.070 0.000 1.115 446 S CA -0.876 57.277 58.200 -0.078 0.000 1.095 446 S CB 0.093 63.182 63.200 -0.185 0.000 0.987 446 S HN 0.645 nan 8.310 nan 0.000 0.474 447 M N 3.602 123.268 119.600 0.110 0.000 2.240 447 M HA 0.183 4.663 4.480 -0.000 0.000 0.317 447 M C 1.476 177.759 176.300 -0.029 0.000 1.087 447 M CA 0.327 55.722 55.300 0.159 0.000 1.176 447 M CB -0.141 32.552 32.600 0.155 0.000 1.439 447 M HN 0.802 nan 8.290 nan 0.000 0.452 448 R N 0.832 121.096 120.500 -0.392 0.000 2.140 448 R HA 0.107 4.447 4.340 -0.000 0.000 0.213 448 R C -0.093 176.031 176.300 -0.294 0.000 1.059 448 R CA 1.035 56.589 56.100 -0.911 0.000 1.000 448 R CB 0.651 29.893 30.300 -1.762 0.000 0.910 448 R HN 0.569 nan 8.270 nan 0.000 0.455 449 K N 0.440 120.731 120.400 -0.183 0.000 2.482 449 K HA 0.323 4.643 4.320 -0.000 0.000 0.251 449 K C -1.671 174.887 176.600 -0.068 0.000 0.936 449 K CA -0.847 55.383 56.287 -0.096 0.000 0.791 449 K CB 2.212 34.631 32.500 -0.135 0.000 1.213 449 K HN -0.085 nan 8.250 nan 0.000 0.428 450 M N 1.680 121.243 119.600 -0.062 0.000 2.371 450 M HA 0.405 4.885 4.480 -0.000 0.000 0.287 450 M C -1.824 174.421 176.300 -0.092 0.000 1.149 450 M CA -0.110 55.139 55.300 -0.084 0.000 0.929 450 M CB 2.224 34.790 32.600 -0.058 0.000 1.683 450 M HN 0.597 nan 8.290 nan 0.000 0.470 451 S N 4.105 119.736 115.700 -0.115 0.000 2.547 451 S HA 0.870 5.340 4.470 -0.000 0.000 0.270 451 S C -1.270 173.271 174.600 -0.098 0.000 1.150 451 S CA -1.037 57.104 58.200 -0.098 0.000 0.850 451 S CB 1.472 64.599 63.200 -0.121 0.000 1.118 451 S HN 0.798 nan 8.310 nan 0.000 0.461 452 M N 1.753 121.322 119.600 -0.052 0.000 2.197 452 M HA 0.529 5.009 4.480 -0.000 0.000 0.301 452 M C -1.060 175.216 176.300 -0.041 0.000 0.987 452 M CA -0.365 54.912 55.300 -0.038 0.000 0.921 452 M CB 2.357 35.010 32.600 0.087 0.000 1.569 452 M HN 0.649 nan 8.290 nan 0.000 0.431 453 K N 3.966 124.328 120.400 -0.064 0.000 2.371 453 K HA 0.811 5.131 4.320 -0.000 0.000 0.251 453 K C -1.105 175.665 176.600 0.284 0.000 0.934 453 K CA -0.730 55.606 56.287 0.082 0.000 0.798 453 K CB 2.876 35.348 32.500 -0.046 0.000 1.204 453 K HN 0.725 nan 8.250 nan 0.000 0.427 454 I N -1.665 119.164 120.570 0.432 0.000 2.892 454 I HA 0.705 4.875 4.170 -0.000 0.000 0.306 454 I C -0.970 175.346 176.117 0.331 0.000 1.078 454 I CA -0.972 60.596 61.300 0.447 0.000 1.032 454 I CB 2.321 40.524 38.000 0.337 0.000 1.229 454 I HN 0.578 nan 8.210 nan 0.000 0.435 455 R N 3.616 124.196 120.500 0.134 0.000 2.604 455 R HA 0.464 4.804 4.340 -0.000 0.000 0.261 455 R C -3.081 173.120 176.300 -0.164 0.000 1.080 455 R CA -1.423 54.562 56.100 -0.192 0.000 0.917 455 R CB 2.619 32.440 30.300 -0.799 0.000 1.252 455 R HN 0.404 nan 8.270 nan 0.000 0.456 456 P HA -0.031 nan 4.420 nan 0.000 0.262 456 P C -1.097 175.883 177.300 -0.533 0.000 1.182 456 P CA 0.181 63.026 63.100 -0.426 0.000 0.761 456 P CB 0.123 31.454 31.700 -0.615 0.000 0.795 457 F N 5.266 124.922 119.950 -0.490 0.000 2.424 457 F HA 0.434 4.961 4.527 -0.000 0.000 0.356 457 F C -0.866 174.666 175.800 -0.447 0.000 1.110 457 F CA -0.473 57.332 58.000 -0.325 0.000 1.161 457 F CB -0.067 38.858 39.000 -0.124 0.000 1.115 457 F HN 0.133 nan 8.300 nan 0.000 0.507 458 F N 6.839 126.387 119.950 -0.670 0.000 2.382 458 F HA 0.465 4.992 4.527 -0.000 0.000 0.361 458 F C -1.507 173.815 175.800 -0.797 0.000 1.109 458 F CA -2.352 55.310 58.000 -0.564 0.000 1.031 458 F CB -0.003 38.811 39.000 -0.310 0.000 1.234 458 F HN 0.460 nan 8.300 nan 0.000 0.445 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.872 63.100 -0.380 0.000 0.800 459 P CB 0.000 31.634 31.700 -0.111 0.000 0.726