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 2oyi_1_B DATA FIRST_RESID 158 DATA SEQUENCE NSNIPTNLRV LRSILENLRS KIQKLESDVS AQMEYCRTPC TVScNIPVVS DATA SEQUENCE GKEcEEIIRK GGETSEMYLI QPDSSVKPYR VYcDMNTENG GWTVIQNRQD DATA SEQUENCE GSVDFGRKWD PYKQGFGNVA TNTDGKNYcG LPGEYWLGND KISQLTRMGP DATA SEQUENCE TELLIEMEDW KGDKVKAHYG GFTVQNEANK YQISVNKYRG TAGNALMDGA DATA SEQUENCE SQLMGENRTM TIHNGMFFST YDRDNDGWLT SDPRKQcSKE DGGGWWYNRc DATA SEQUENCE HAANPNGRYY WGGQYTWDMA KHGTDDGVVW MNWKGSWYSM RKMSMKIRPF DATA SEQUENCE F 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 158 N HA 0.000 nan 4.740 nan 0.000 0.220 158 N C 0.000 175.509 175.510 -0.001 0.000 1.280 158 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 158 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 159 S N 0.460 116.160 115.700 -0.002 0.000 2.851 159 S HA 0.181 4.645 4.470 -0.010 0.000 0.227 159 S C 0.744 175.343 174.600 -0.002 0.000 0.958 159 S CA 0.369 58.568 58.200 -0.002 0.000 0.990 159 S CB -0.493 62.706 63.200 -0.002 0.000 0.790 159 S HN 0.228 nan 8.310 nan 0.000 0.509 160 N N 1.160 119.858 118.700 -0.002 0.000 2.290 160 N HA 0.138 4.872 4.740 -0.010 0.000 0.179 160 N C 1.303 176.812 175.510 -0.002 0.000 1.016 160 N CA 0.733 53.782 53.050 -0.002 0.000 0.871 160 N CB -0.209 38.278 38.487 -0.002 0.000 0.987 160 N HN 0.293 nan 8.380 nan 0.000 0.431 161 I N 1.201 121.770 120.570 -0.001 0.000 2.185 161 I HA -0.221 3.944 4.170 -0.010 0.000 0.246 161 I C -0.927 175.189 176.117 -0.002 0.000 1.088 161 I CA 1.535 62.834 61.300 -0.001 0.000 1.347 161 I CB -1.315 36.684 38.000 -0.001 0.000 1.041 161 I HN 0.174 nan 8.210 nan 0.000 0.415 162 P HA -0.114 nan 4.420 nan 0.000 0.213 162 P C 1.707 179.005 177.300 -0.002 0.000 1.170 162 P CA 1.817 64.916 63.100 -0.002 0.000 0.898 162 P CB -0.205 31.494 31.700 -0.002 0.000 0.787 163 T N -1.441 113.111 114.554 -0.002 0.000 2.977 163 T HA -0.145 4.199 4.350 -0.010 0.000 0.271 163 T C 1.650 176.348 174.700 -0.003 0.000 1.105 163 T CA 1.143 63.242 62.100 -0.003 0.000 1.116 163 T CB -0.900 67.967 68.868 -0.003 0.000 0.878 163 T HN 0.274 nan 8.240 nan 0.000 0.509 164 N N 0.444 119.142 118.700 -0.002 0.000 2.251 164 N HA 0.110 4.844 4.740 -0.010 0.000 0.181 164 N C 1.642 177.151 175.510 -0.002 0.000 1.019 164 N CA 0.385 53.434 53.050 -0.002 0.000 0.862 164 N CB -0.008 38.478 38.487 -0.002 0.000 0.992 164 N HN 0.278 nan 8.380 nan 0.000 0.429 165 L N 0.751 121.973 121.223 -0.002 0.000 2.362 165 L HA -0.065 4.269 4.340 -0.010 0.000 0.219 165 L C 2.266 179.135 176.870 -0.003 0.000 1.134 165 L CA 0.567 55.406 54.840 -0.002 0.000 0.807 165 L CB -0.117 41.940 42.059 -0.002 0.000 0.927 165 L HN 0.173 nan 8.230 nan 0.000 0.447 166 R N -0.649 119.849 120.500 -0.003 0.000 2.052 166 R HA -0.055 4.279 4.340 -0.010 0.000 0.224 166 R C 2.193 178.490 176.300 -0.004 0.000 1.165 166 R CA 1.006 57.104 56.100 -0.004 0.000 0.939 166 R CB -0.595 29.703 30.300 -0.004 0.000 0.834 166 R HN 0.032 nan 8.270 nan 0.000 0.435 167 V N 1.725 121.637 119.914 -0.004 0.000 2.660 167 V HA -0.228 3.887 4.120 -0.010 0.000 0.257 167 V C 2.033 178.124 176.094 -0.005 0.000 1.088 167 V CA 1.406 63.703 62.300 -0.005 0.000 1.106 167 V CB -0.466 31.355 31.823 -0.005 0.000 0.686 167 V HN 0.212 nan 8.190 nan 0.000 0.481 168 L N -0.682 120.538 121.223 -0.004 0.000 2.162 168 L HA 0.048 4.383 4.340 -0.010 0.000 0.205 168 L C 2.480 179.347 176.870 -0.004 0.000 1.086 168 L CA 1.646 56.484 54.840 -0.004 0.000 0.778 168 L CB -0.790 41.267 42.059 -0.003 0.000 0.928 168 L HN 0.198 nan 8.230 nan 0.000 0.446 169 R N -1.440 119.058 120.500 -0.004 0.000 2.090 169 R HA -0.114 4.221 4.340 -0.010 0.000 0.228 169 R C 2.499 178.796 176.300 -0.005 0.000 1.110 169 R CA 1.291 57.388 56.100 -0.005 0.000 0.973 169 R CB -0.114 30.183 30.300 -0.004 0.000 0.869 169 R HN 0.294 nan 8.270 nan 0.000 0.440 170 S N 0.354 116.050 115.700 -0.006 0.000 2.356 170 S HA -0.092 4.372 4.470 -0.010 0.000 0.223 170 S C 1.882 176.477 174.600 -0.008 0.000 1.032 170 S CA 1.299 59.495 58.200 -0.007 0.000 1.005 170 S CB -0.128 63.068 63.200 -0.007 0.000 0.867 170 S HN 0.359 nan 8.310 nan 0.000 0.449 171 I N 0.956 121.521 120.570 -0.008 0.000 2.233 171 I HA -0.080 4.085 4.170 -0.010 0.000 0.243 171 I C 2.174 178.286 176.117 -0.009 0.000 1.093 171 I CA 0.833 62.127 61.300 -0.010 0.000 1.380 171 I CB -0.380 37.614 38.000 -0.010 0.000 1.067 171 I HN 0.257 nan 8.210 nan 0.000 0.413 172 L N 0.577 121.796 121.223 -0.008 0.000 2.261 172 L HA -0.200 4.135 4.340 -0.010 0.000 0.216 172 L C 2.209 179.075 176.870 -0.008 0.000 1.114 172 L CA 1.375 56.210 54.840 -0.007 0.000 0.777 172 L CB -0.391 41.665 42.059 -0.006 0.000 0.910 172 L HN 0.328 nan 8.230 nan 0.000 0.440 173 E N -0.988 119.207 120.200 -0.008 0.000 2.340 173 E HA -0.109 4.235 4.350 -0.010 0.000 0.194 173 E C 1.653 178.248 176.600 -0.009 0.000 0.996 173 E CA 0.076 56.471 56.400 -0.008 0.000 0.869 173 E CB 0.070 29.766 29.700 -0.007 0.000 0.835 173 E HN 0.406 nan 8.360 nan 0.000 0.493 174 N N 1.545 120.239 118.700 -0.010 0.000 2.173 174 N HA -0.087 4.647 4.740 -0.010 0.000 0.184 174 N C 1.903 177.406 175.510 -0.013 0.000 1.025 174 N CA 0.811 53.854 53.050 -0.012 0.000 0.852 174 N CB -0.011 38.468 38.487 -0.013 0.000 0.998 174 N HN 0.138 nan 8.380 nan 0.000 0.427 175 L N 1.074 122.289 121.223 -0.013 0.000 2.079 175 L HA -0.111 4.224 4.340 -0.010 0.000 0.210 175 L C 2.854 179.716 176.870 -0.013 0.000 1.081 175 L CA 0.996 55.828 54.840 -0.014 0.000 0.752 175 L CB -0.519 41.532 42.059 -0.013 0.000 0.896 175 L HN 0.266 nan 8.230 nan 0.000 0.433 176 R N 0.105 120.599 120.500 -0.011 0.000 2.091 176 R HA -0.164 4.170 4.340 -0.010 0.000 0.238 176 R C 2.305 178.598 176.300 -0.012 0.000 1.136 176 R CA 1.954 58.048 56.100 -0.011 0.000 0.959 176 R CB -0.126 30.168 30.300 -0.009 0.000 0.856 176 R HN 0.242 nan 8.270 nan 0.000 0.437 177 S N 0.791 116.484 115.700 -0.012 0.000 2.345 177 S HA -0.051 4.413 4.470 -0.010 0.000 0.220 177 S C 1.711 176.302 174.600 -0.014 0.000 1.031 177 S CA 1.061 59.253 58.200 -0.012 0.000 0.996 177 S CB -0.060 63.133 63.200 -0.012 0.000 0.882 177 S HN 0.325 nan 8.310 nan 0.000 0.445 178 K N 1.264 121.655 120.400 -0.015 0.000 2.089 178 K HA -0.094 4.220 4.320 -0.010 0.000 0.210 178 K C 1.972 178.562 176.600 -0.017 0.000 1.048 178 K CA 1.166 57.443 56.287 -0.017 0.000 0.926 178 K CB -0.742 31.747 32.500 -0.018 0.000 0.714 178 K HN 0.408 nan 8.250 nan 0.000 0.448 179 I N 1.221 121.781 120.570 -0.016 0.000 2.208 179 I HA -0.301 3.863 4.170 -0.010 0.000 0.245 179 I C 2.771 178.878 176.117 -0.017 0.000 1.097 179 I CA 1.201 62.491 61.300 -0.016 0.000 1.363 179 I CB -0.260 37.731 38.000 -0.014 0.000 1.051 179 I HN 0.182 nan 8.210 nan 0.000 0.413 180 Q N 1.753 121.544 119.800 -0.016 0.000 2.124 180 Q HA -0.248 4.087 4.340 -0.010 0.000 0.202 180 Q C 2.057 178.046 176.000 -0.017 0.000 0.977 180 Q CA 1.846 57.639 55.803 -0.016 0.000 0.850 180 Q CB -0.303 28.427 28.738 -0.014 0.000 0.901 180 Q HN 0.371 nan 8.270 nan 0.000 0.429 181 K N -0.436 119.954 120.400 -0.017 0.000 2.025 181 K HA -0.103 4.211 4.320 -0.010 0.000 0.207 181 K C 2.049 178.637 176.600 -0.020 0.000 1.049 181 K CA 1.316 57.592 56.287 -0.017 0.000 0.933 181 K CB -0.207 32.283 32.500 -0.017 0.000 0.714 181 K HN 0.326 nan 8.250 nan 0.000 0.438 182 L N 0.875 122.086 121.223 -0.021 0.000 2.046 182 L HA -0.164 4.170 4.340 -0.010 0.000 0.208 182 L C 2.259 179.113 176.870 -0.027 0.000 1.077 182 L CA 1.458 56.285 54.840 -0.023 0.000 0.747 182 L CB -0.443 41.603 42.059 -0.021 0.000 0.896 182 L HN 0.280 nan 8.230 nan 0.000 0.432 183 E N -0.348 119.836 120.200 -0.026 0.000 2.268 183 E HA -0.136 4.208 4.350 -0.010 0.000 0.195 183 E C 2.264 178.842 176.600 -0.037 0.000 0.995 183 E CA 1.053 57.435 56.400 -0.030 0.000 0.836 183 E CB 0.050 29.734 29.700 -0.026 0.000 0.763 183 E HN 0.399 nan 8.360 nan 0.000 0.491 184 S N 1.174 116.854 115.700 -0.033 0.000 2.335 184 S HA -0.138 4.326 4.470 -0.010 0.000 0.217 184 S C 1.452 176.023 174.600 -0.048 0.000 1.032 184 S CA 1.235 59.412 58.200 -0.037 0.000 0.985 184 S CB -0.251 62.934 63.200 -0.025 0.000 0.896 184 S HN 0.209 nan 8.310 nan 0.000 0.445 185 D N 1.347 121.726 120.400 -0.036 0.000 2.106 185 D HA -0.100 4.535 4.640 -0.010 0.000 0.191 185 D C 2.007 178.273 176.300 -0.058 0.000 0.997 185 D CA 1.014 54.994 54.000 -0.034 0.000 0.834 185 D CB -0.736 40.053 40.800 -0.020 0.000 0.956 185 D HN 0.154 nan 8.370 nan 0.000 0.448 186 V N 0.391 120.274 119.914 -0.052 0.000 2.392 186 V HA -0.215 3.899 4.120 -0.010 0.000 0.249 186 V C 2.406 178.445 176.094 -0.092 0.000 1.059 186 V CA 1.730 63.994 62.300 -0.060 0.000 1.051 186 V CB -0.485 31.312 31.823 -0.043 0.000 0.658 186 V HN 0.148 nan 8.190 nan 0.000 0.455 187 S N -0.230 115.413 115.700 -0.096 0.000 2.402 187 S HA -0.066 4.399 4.470 -0.010 0.000 0.229 187 S C 2.156 176.636 174.600 -0.200 0.000 1.021 187 S CA 1.214 59.344 58.200 -0.116 0.000 0.974 187 S CB -0.269 62.879 63.200 -0.087 0.000 0.800 187 S HN 0.656 nan 8.310 nan 0.000 0.484 188 A N 0.842 123.513 122.820 -0.248 0.000 1.929 188 A HA -0.068 4.246 4.320 -0.010 0.000 0.216 188 A C 2.056 179.109 177.584 -0.884 0.000 1.176 188 A CA 1.441 53.181 52.037 -0.496 0.000 0.628 188 A CB -0.570 18.244 19.000 -0.311 0.000 0.816 188 A HN 0.404 nan 8.150 nan 0.000 0.444 189 Q N -0.353 119.182 119.800 -0.442 0.000 2.119 189 Q HA -0.043 4.291 4.340 -0.010 0.000 0.201 189 Q C 1.983 177.858 176.000 -0.208 0.000 0.972 189 Q CA 1.709 57.355 55.803 -0.261 0.000 0.847 189 Q CB -0.410 28.297 28.738 -0.051 0.000 0.903 189 Q HN 0.638 nan 8.270 nan 0.000 0.433 190 M N -0.235 119.255 119.600 -0.184 0.000 2.149 190 M HA -0.186 4.289 4.480 -0.010 0.000 0.261 190 M C 1.791 178.018 176.300 -0.121 0.000 1.064 190 M CA 1.654 56.886 55.300 -0.114 0.000 1.102 190 M CB -0.419 32.125 32.600 -0.093 0.000 1.369 190 M HN 0.318 nan 8.290 nan 0.000 0.408 191 E N -0.381 119.684 120.200 -0.224 0.000 2.072 191 E HA -0.171 4.173 4.350 -0.010 0.000 0.190 191 E C 1.824 178.404 176.600 -0.034 0.000 0.982 191 E CA 1.098 57.402 56.400 -0.160 0.000 0.803 191 E CB -0.078 29.492 29.700 -0.217 0.000 0.755 191 E HN 0.478 nan 8.360 nan 0.000 0.453 192 Y N -0.187 120.109 120.300 -0.007 0.000 2.333 192 Y HA -0.165 4.382 4.550 -0.005 0.000 0.290 192 Y C 2.126 178.023 175.900 -0.005 0.000 1.144 192 Y CA -0.050 58.046 58.100 -0.006 0.000 1.228 192 Y CB -0.844 37.611 38.460 -0.008 0.000 0.985 192 Y HN 0.139 nan 8.280 nan 0.000 0.542 193 C N 0.029 119.395 119.300 0.110 0.000 2.573 193 C HA 0.045 4.499 4.460 -0.010 0.000 0.273 193 C C 2.175 177.189 174.990 0.039 0.000 1.346 193 C CA -0.021 59.035 59.018 0.063 0.000 1.702 193 C CB -1.545 26.214 27.740 0.032 0.000 1.751 193 C HN 0.429 nan 8.230 nan 0.000 0.583 194 R N 0.978 121.503 120.500 0.042 0.000 2.299 194 R HA 0.009 4.344 4.340 -0.010 0.000 0.197 194 R C 0.597 176.915 176.300 0.031 0.000 0.971 194 R CA 0.753 56.870 56.100 0.027 0.000 1.030 194 R CB -0.015 30.298 30.300 0.022 0.000 0.932 194 R HN 0.665 nan 8.270 nan 0.000 0.477 195 T N -1.546 113.034 114.554 0.042 0.000 2.916 195 T HA 0.468 4.812 4.350 -0.010 0.000 0.305 195 T C -2.777 171.944 174.700 0.035 0.000 1.119 195 T CA -1.823 60.297 62.100 0.033 0.000 1.008 195 T CB 2.902 71.789 68.868 0.033 0.000 1.129 195 T HN -0.197 nan 8.240 nan 0.000 0.480 196 P HA 0.513 nan 4.420 nan 0.000 0.284 196 P C -0.127 177.183 177.300 0.017 0.000 1.287 196 P CA -0.589 62.524 63.100 0.022 0.000 0.824 196 P CB 0.731 32.441 31.700 0.016 0.000 1.180 197 C N -1.088 118.222 119.300 0.016 0.000 2.443 197 C HA 0.884 5.338 4.460 -0.010 0.000 0.369 197 C C 0.594 175.589 174.990 0.008 0.000 1.241 197 C CA -0.176 58.848 59.018 0.010 0.000 2.413 197 C CB 0.193 27.941 27.740 0.013 0.000 2.451 197 C HN 0.782 nan 8.230 nan 0.000 0.595 198 T N -0.693 113.863 114.554 0.003 0.000 2.896 198 T HA 0.797 5.141 4.350 -0.010 0.000 0.297 198 T C -0.576 174.124 174.700 -0.000 0.000 1.108 198 T CA -0.145 61.956 62.100 0.002 0.000 1.004 198 T CB 1.160 70.028 68.868 -0.001 0.000 1.159 198 T HN 2.182 nan 8.240 nan 0.000 0.499 199 V N -1.764 118.150 119.914 -0.001 0.000 3.181 199 V HA 0.951 5.065 4.120 -0.010 0.000 0.308 199 V C -0.805 175.286 176.094 -0.004 0.000 1.214 199 V CA -1.009 61.290 62.300 -0.002 0.000 1.053 199 V CB 1.851 33.677 31.823 0.005 0.000 1.069 199 V HN 1.071 nan 8.190 nan 0.000 0.441 200 S N 0.517 116.213 115.700 -0.008 0.000 2.620 200 S HA 0.456 4.920 4.470 -0.010 0.000 0.244 200 S C -0.712 173.886 174.600 -0.004 0.000 1.192 200 S CA -0.377 57.818 58.200 -0.008 0.000 1.148 200 S CB 0.815 64.006 63.200 -0.015 0.000 1.106 200 S HN 0.945 nan 8.310 nan 0.000 0.474 201 c N 3.939 122.541 118.600 0.004 0.000 2.242 201 c HA 0.420 4.984 4.570 -0.010 0.000 0.317 201 c C 0.652 174.749 174.090 0.012 0.000 1.087 201 c CA -1.594 54.745 56.329 0.016 0.000 1.535 201 c CB -1.299 41.221 42.510 0.017 0.000 1.893 201 c HN 0.707 nan 8.230 nan 0.000 0.426 202 N N 1.981 120.696 118.700 0.024 0.000 2.441 202 N HA 0.232 4.967 4.740 -0.010 0.000 0.251 202 N C -0.146 175.359 175.510 -0.008 0.000 1.242 202 N CA 0.293 53.351 53.050 0.014 0.000 0.898 202 N CB 0.820 39.325 38.487 0.029 0.000 1.100 202 N HN 0.583 nan 8.380 nan 0.000 0.443 203 I N 2.529 123.084 120.570 -0.026 0.000 2.365 203 I HA 0.209 4.374 4.170 -0.010 0.000 0.291 203 I C -1.774 174.296 176.117 -0.079 0.000 1.004 203 I CA -1.737 59.529 61.300 -0.055 0.000 1.311 203 I CB 0.608 38.587 38.000 -0.034 0.000 1.401 203 I HN 0.188 nan 8.210 nan 0.000 0.491 204 P HA 0.067 nan 4.420 nan 0.000 0.268 204 P C 0.853 178.121 177.300 -0.053 0.000 1.205 204 P CA -0.350 62.656 63.100 -0.156 0.000 0.771 204 P CB 0.928 32.419 31.700 -0.349 0.000 0.858 205 V N 2.536 122.432 119.914 -0.030 0.000 2.270 205 V HA -0.123 3.991 4.120 -0.010 0.000 0.245 205 V C 1.417 177.521 176.094 0.016 0.000 1.043 205 V CA 1.109 63.405 62.300 -0.007 0.000 1.014 205 V CB -0.417 31.401 31.823 -0.009 0.000 0.645 205 V HN 0.423 nan 8.190 nan 0.000 0.447 206 V N 0.852 120.790 119.914 0.040 0.000 2.617 206 V HA 0.261 4.376 4.120 -0.010 0.000 0.304 206 V C 0.210 176.350 176.094 0.078 0.000 1.040 206 V CA 1.140 63.472 62.300 0.052 0.000 1.149 206 V CB 1.033 32.894 31.823 0.063 0.000 0.914 206 V HN 0.530 nan 8.190 nan 0.000 0.487 207 S N 3.482 119.194 115.700 0.020 0.000 2.638 207 S HA 0.975 5.440 4.470 -0.010 0.000 0.274 207 S C -0.390 174.183 174.600 -0.045 0.000 1.157 207 S CA 0.105 58.304 58.200 -0.001 0.000 0.826 207 S CB 1.855 65.051 63.200 -0.008 0.000 1.139 207 S HN 1.558 nan 8.310 nan 0.000 0.474 208 G N 0.973 109.731 108.800 -0.071 0.000 2.489 208 G HA2 0.327 4.281 3.960 -0.010 0.000 0.305 208 G HA3 0.327 4.281 3.960 -0.010 0.000 0.305 208 G C -0.503 174.340 174.900 -0.096 0.000 1.311 208 G CA -0.560 44.493 45.100 -0.079 0.000 0.813 208 G HN 0.613 nan 8.290 nan 0.000 0.480 209 K N -0.198 120.153 120.400 -0.081 0.000 2.147 209 K HA 0.051 4.366 4.320 -0.010 0.000 0.205 209 K C 0.443 176.980 176.600 -0.105 0.000 1.049 209 K CA 2.041 58.278 56.287 -0.084 0.000 0.936 209 K CB -0.026 32.441 32.500 -0.054 0.000 0.722 209 K HN 0.608 nan 8.250 nan 0.000 0.446 210 E N -3.002 117.137 120.200 -0.102 0.000 2.435 210 E HA 0.131 4.476 4.350 -0.010 0.000 0.277 210 E C 0.213 176.739 176.600 -0.123 0.000 1.106 210 E CA -0.696 55.642 56.400 -0.102 0.000 0.868 210 E CB -0.139 29.522 29.700 -0.064 0.000 1.454 210 E HN -0.162 nan 8.360 nan 0.000 0.452 211 c N -0.080 118.448 118.600 -0.119 0.000 2.413 211 c HA -0.116 4.448 4.570 -0.010 0.000 0.277 211 c C 2.302 176.291 174.090 -0.169 0.000 1.265 211 c CA 1.555 57.779 56.329 -0.175 0.000 1.752 211 c CB -0.864 41.582 42.510 -0.107 0.000 1.998 211 c HN 0.915 nan 8.230 nan 0.000 0.489 212 E N 1.540 121.666 120.200 -0.124 0.000 2.077 212 E HA -0.211 4.133 4.350 -0.010 0.000 0.193 212 E C 2.012 178.568 176.600 -0.072 0.000 0.989 212 E CA 1.757 58.101 56.400 -0.093 0.000 0.800 212 E CB -0.478 29.193 29.700 -0.048 0.000 0.746 212 E HN 0.677 nan 8.360 nan 0.000 0.452 213 E N -0.172 119.984 120.200 -0.073 0.000 2.072 213 E HA -0.151 4.194 4.350 -0.010 0.000 0.191 213 E C 2.200 178.737 176.600 -0.105 0.000 0.985 213 E CA 1.308 57.667 56.400 -0.068 0.000 0.801 213 E CB -0.173 29.490 29.700 -0.062 0.000 0.750 213 E HN 0.389 nan 8.360 nan 0.000 0.452 214 I N 1.084 121.559 120.570 -0.158 0.000 2.163 214 I HA -0.288 3.877 4.170 -0.010 0.000 0.243 214 I C 2.659 178.655 176.117 -0.202 0.000 1.085 214 I CA 0.975 62.147 61.300 -0.215 0.000 1.347 214 I CB -0.258 37.501 38.000 -0.401 0.000 1.044 214 I HN 0.281 nan 8.210 nan 0.000 0.408 215 I N 0.738 121.189 120.570 -0.199 0.000 2.286 215 I HA -0.298 3.867 4.170 -0.010 0.000 0.248 215 I C 2.594 178.649 176.117 -0.103 0.000 1.115 215 I CA 1.445 62.657 61.300 -0.147 0.000 1.392 215 I CB -0.110 37.817 38.000 -0.123 0.000 1.065 215 I HN 0.133 nan 8.210 nan 0.000 0.418 216 R N 0.442 120.884 120.500 -0.097 0.000 2.237 216 R HA -0.071 4.264 4.340 -0.010 0.000 0.219 216 R C 1.664 177.921 176.300 -0.073 0.000 1.080 216 R CA 0.784 56.834 56.100 -0.084 0.000 0.995 216 R CB 0.019 30.270 30.300 -0.082 0.000 0.875 216 R HN 0.301 nan 8.270 nan 0.000 0.462 217 K N -0.998 119.357 120.400 -0.075 0.000 2.404 217 K HA 0.130 4.444 4.320 -0.010 0.000 0.194 217 K C 0.677 177.248 176.600 -0.048 0.000 1.023 217 K CA 0.575 56.827 56.287 -0.058 0.000 1.094 217 K CB 1.139 33.604 32.500 -0.058 0.000 0.841 217 K HN 0.352 nan 8.250 nan 0.000 0.523 218 G N 0.835 109.603 108.800 -0.053 0.000 2.238 218 G HA2 -0.213 3.742 3.960 -0.010 0.000 0.217 218 G HA3 -0.213 3.742 3.960 -0.010 0.000 0.217 218 G C 0.423 175.308 174.900 -0.024 0.000 0.996 218 G CA -0.345 44.734 45.100 -0.035 0.000 0.632 218 G HN 0.390 nan 8.290 nan 0.000 0.503 219 G N 1.382 110.161 108.800 -0.035 0.000 2.494 219 G HA2 0.469 4.423 3.960 -0.010 0.000 0.297 219 G HA3 0.469 4.423 3.960 -0.010 0.000 0.297 219 G C 0.745 175.633 174.900 -0.021 0.000 0.971 219 G CA 0.680 45.788 45.100 0.014 0.000 1.378 219 G HN 0.806 nan 8.290 nan 0.000 0.456 220 E N 1.247 121.455 120.200 0.014 0.000 2.476 220 E HA 0.022 4.366 4.350 -0.010 0.000 0.196 220 E C 0.458 177.078 176.600 0.033 0.000 1.029 220 E CA -0.207 56.197 56.400 0.006 0.000 0.896 220 E CB 0.146 29.845 29.700 -0.001 0.000 1.012 220 E HN 0.401 nan 8.360 nan 0.000 0.475 221 T N -1.370 113.226 114.554 0.070 0.000 2.856 221 T HA 0.417 4.761 4.350 -0.010 0.000 0.283 221 T C -0.108 174.660 174.700 0.113 0.000 1.008 221 T CA -0.823 61.312 62.100 0.058 0.000 0.997 221 T CB 1.817 70.670 68.868 -0.024 0.000 0.992 221 T HN -0.071 nan 8.240 nan 0.000 0.454 222 S N 3.126 118.881 115.700 0.091 0.000 2.422 222 S HA 0.416 4.880 4.470 -0.010 0.000 0.283 222 S C 0.107 174.688 174.600 -0.031 0.000 1.163 222 S CA -0.649 57.598 58.200 0.079 0.000 1.054 222 S CB -0.436 62.884 63.200 0.200 0.000 0.967 222 S HN 0.877 nan 8.310 nan 0.000 0.499 223 E N 2.175 122.196 120.200 -0.298 0.000 2.415 223 E HA 0.328 4.672 4.350 -0.010 0.000 0.271 223 E C -0.972 175.274 176.600 -0.590 0.000 1.094 223 E CA -1.102 55.046 56.400 -0.420 0.000 0.881 223 E CB 0.719 30.226 29.700 -0.322 0.000 1.581 223 E HN 0.428 nan 8.360 nan 0.000 0.460 224 M N 1.494 120.902 119.600 -0.321 0.000 2.219 224 M HA 0.285 4.760 4.480 -0.010 0.000 0.353 224 M C -1.765 174.352 176.300 -0.306 0.000 1.304 224 M CA 0.166 55.364 55.300 -0.170 0.000 1.115 224 M CB 0.083 32.665 32.600 -0.029 0.000 1.664 224 M HN 0.579 nan 8.290 nan 0.000 0.459 225 Y N 3.402 123.630 120.300 -0.119 0.000 2.576 225 Y HA 0.542 5.086 4.550 -0.010 0.000 0.346 225 Y C -0.991 174.856 175.900 -0.088 0.000 1.018 225 Y CA -0.923 57.114 58.100 -0.105 0.000 1.050 225 Y CB 1.677 40.064 38.460 -0.122 0.000 1.280 225 Y HN 0.601 nan 8.280 nan 0.000 0.474 226 L N 4.334 125.609 121.223 0.087 0.000 2.295 226 L HA 0.660 4.994 4.340 -0.010 0.000 0.285 226 L C -0.641 176.188 176.870 -0.069 0.000 1.035 226 L CA -0.592 54.242 54.840 -0.011 0.000 0.806 226 L CB 0.602 42.653 42.059 -0.015 0.000 1.214 226 L HN 0.544 nan 8.230 nan 0.000 0.426 227 I N 1.223 121.661 120.570 -0.219 0.000 2.892 227 I HA 0.621 4.786 4.170 -0.010 0.000 0.306 227 I C -0.995 174.887 176.117 -0.392 0.000 1.078 227 I CA -0.748 60.381 61.300 -0.285 0.000 1.032 227 I CB 2.140 39.947 38.000 -0.320 0.000 1.229 227 I HN 0.711 nan 8.210 nan 0.000 0.435 228 Q N 4.391 124.039 119.800 -0.255 0.000 3.090 228 Q HA 0.425 4.760 4.340 -0.010 0.000 0.241 228 Q C -2.364 173.564 176.000 -0.119 0.000 0.958 228 Q CA -1.613 54.078 55.803 -0.187 0.000 0.715 228 Q CB 1.747 30.428 28.738 -0.095 0.000 1.298 228 Q HN 0.501 nan 8.270 nan 0.000 0.468 229 P HA -0.140 nan 4.420 nan 0.000 0.217 229 P C -0.441 176.852 177.300 -0.010 0.000 1.151 229 P CA 1.476 64.554 63.100 -0.037 0.000 0.849 229 P CB 0.274 31.993 31.700 0.033 0.000 0.787 230 D N -4.456 115.948 120.400 0.007 0.000 2.837 230 D HA 0.213 4.847 4.640 -0.010 0.000 0.220 230 D C 0.641 176.950 176.300 0.014 0.000 1.236 230 D CA -0.428 53.578 54.000 0.011 0.000 0.838 230 D CB 0.767 41.580 40.800 0.021 0.000 1.647 230 D HN -0.384 nan 8.370 nan 0.000 0.486 231 S N 0.427 116.131 115.700 0.007 0.000 2.400 231 S HA -0.255 4.210 4.470 -0.010 0.000 0.234 231 S C 1.920 176.530 174.600 0.017 0.000 1.049 231 S CA 1.876 60.081 58.200 0.008 0.000 1.039 231 S CB -0.419 62.784 63.200 0.005 0.000 0.856 231 S HN 0.649 nan 8.310 nan 0.000 0.465 232 S N 1.923 117.637 115.700 0.023 0.000 2.351 232 S HA -0.085 4.380 4.470 -0.010 0.000 0.220 232 S C 1.276 175.900 174.600 0.039 0.000 1.035 232 S CA 0.864 59.081 58.200 0.028 0.000 1.031 232 S CB -1.438 61.780 63.200 0.029 0.000 0.928 232 S HN 0.562 nan 8.310 nan 0.000 0.433 233 V N 2.334 122.282 119.914 0.055 0.000 2.999 233 V HA 0.306 4.420 4.120 -0.010 0.000 0.307 233 V C 0.060 176.203 176.094 0.082 0.000 1.084 233 V CA -1.099 61.251 62.300 0.085 0.000 1.155 233 V CB -0.037 31.870 31.823 0.141 0.000 0.975 233 V HN 0.683 nan 8.190 nan 0.000 0.490 234 K N 3.427 123.885 120.400 0.097 0.000 2.174 234 K HA 0.595 4.909 4.320 -0.010 0.000 0.275 234 K C -2.731 173.938 176.600 0.115 0.000 1.015 234 K CA -1.787 54.548 56.287 0.080 0.000 0.933 234 K CB 0.527 33.067 32.500 0.066 0.000 1.025 234 K HN 0.511 nan 8.250 nan 0.000 0.463 235 P HA -0.107 nan 4.420 nan 0.000 0.263 235 P C -1.455 175.895 177.300 0.083 0.000 1.175 235 P CA 0.414 63.513 63.100 -0.003 0.000 0.761 235 P CB -0.019 31.667 31.700 -0.022 0.000 0.794 236 Y N -0.151 120.146 120.300 -0.005 0.000 2.553 236 Y HA 0.612 5.156 4.550 -0.009 0.000 0.347 236 Y C -0.183 175.710 175.900 -0.012 0.000 1.019 236 Y CA -1.753 56.339 58.100 -0.013 0.000 1.032 236 Y CB 1.271 39.720 38.460 -0.020 0.000 1.284 236 Y HN 0.129 nan 8.280 nan 0.000 0.466 237 R N 1.752 122.375 120.500 0.204 0.000 2.543 237 R HA 0.641 4.976 4.340 -0.010 0.000 0.277 237 R C -1.166 175.223 176.300 0.149 0.000 1.074 237 R CA -0.638 55.523 56.100 0.103 0.000 1.076 237 R CB 1.436 31.754 30.300 0.031 0.000 0.993 237 R HN 0.661 nan 8.270 nan 0.000 0.459 238 V N 2.680 122.655 119.914 0.102 0.000 3.178 238 V HA 0.247 4.361 4.120 -0.010 0.000 0.302 238 V C -1.875 174.332 176.094 0.189 0.000 1.262 238 V CA -0.855 61.540 62.300 0.158 0.000 1.030 238 V CB 2.298 34.241 31.823 0.200 0.000 1.074 238 V HN 0.708 nan 8.190 nan 0.000 0.438 239 Y N 3.417 123.850 120.300 0.222 0.000 2.328 239 Y HA 0.598 5.143 4.550 -0.009 0.000 0.337 239 Y C -0.056 175.992 175.900 0.247 0.000 1.008 239 Y CA -0.247 57.999 58.100 0.243 0.000 1.129 239 Y CB 1.173 39.810 38.460 0.295 0.000 1.185 239 Y HN 0.701 nan 8.280 nan 0.000 0.476 240 c N 5.977 124.457 118.600 -0.199 0.000 2.273 240 c HA 0.205 4.770 4.570 -0.010 0.000 0.328 240 c C -0.247 173.855 174.090 0.019 0.000 1.275 240 c CA -0.942 55.373 56.329 -0.023 0.000 1.704 240 c CB 0.114 42.527 42.510 -0.161 0.000 2.326 240 c HN 0.726 nan 8.230 nan 0.000 0.517 241 D N 4.193 124.740 120.400 0.246 0.000 2.411 241 D HA 0.181 4.815 4.640 -0.010 0.000 0.225 241 D C 0.455 176.896 176.300 0.235 0.000 1.156 241 D CA -0.142 54.037 54.000 0.299 0.000 0.874 241 D CB 0.669 41.650 40.800 0.301 0.000 1.034 241 D HN 0.406 nan 8.370 nan 0.000 0.502 242 M N 2.839 122.529 119.600 0.149 0.000 2.493 242 M HA 0.142 4.616 4.480 -0.010 0.000 0.244 242 M C 0.330 176.701 176.300 0.118 0.000 1.182 242 M CA 0.093 55.452 55.300 0.099 0.000 0.981 242 M CB -0.616 32.001 32.600 0.028 0.000 1.551 242 M HN 0.285 nan 8.290 nan 0.000 0.476 243 N N -0.468 118.322 118.700 0.151 0.000 2.503 243 N HA 0.045 4.779 4.740 -0.010 0.000 0.210 243 N C -0.009 175.580 175.510 0.131 0.000 1.077 243 N CA 0.208 53.329 53.050 0.120 0.000 0.855 243 N CB 0.554 39.099 38.487 0.096 0.000 1.323 243 N HN 0.072 nan 8.380 nan 0.000 0.452 244 T N 2.154 116.795 114.554 0.145 0.000 2.870 244 T HA 0.042 4.386 4.350 -0.010 0.000 0.300 244 T C -0.353 174.501 174.700 0.256 0.000 0.989 244 T CA 0.108 62.266 62.100 0.097 0.000 1.139 244 T CB 0.378 69.201 68.868 -0.075 0.000 0.920 244 T HN 0.189 nan 8.240 nan 0.000 0.537 245 E N 3.520 123.844 120.200 0.206 0.000 2.160 245 E HA -0.330 4.014 4.350 -0.010 0.000 0.180 245 E C 0.262 177.072 176.600 0.350 0.000 1.452 245 E CA 0.047 56.627 56.400 0.301 0.000 0.683 245 E CB -1.300 28.640 29.700 0.400 0.000 1.072 245 E HN 0.759 nan 8.360 nan 0.000 0.332 246 N N -2.013 116.807 118.700 0.200 0.000 2.878 246 N HA -0.224 4.510 4.740 -0.010 0.000 0.247 246 N C 0.719 176.290 175.510 0.102 0.000 1.021 246 N CA 1.390 54.512 53.050 0.119 0.000 0.873 246 N CB -1.593 36.941 38.487 0.078 0.000 1.128 246 N HN 0.860 nan 8.380 nan 0.000 0.571 247 G N -0.624 108.306 108.800 0.216 0.000 2.726 247 G HA2 0.143 4.097 3.960 -0.010 0.000 0.261 247 G HA3 0.143 4.097 3.960 -0.010 0.000 0.261 247 G C 0.866 175.744 174.900 -0.037 0.000 1.352 247 G CA 1.314 46.529 45.100 0.193 0.000 0.906 247 G HN 1.459 nan 8.290 nan 0.000 0.566 248 G N -2.907 105.861 108.800 -0.053 0.000 2.141 248 G HA2 -0.190 3.765 3.960 -0.010 0.000 0.242 248 G HA3 -0.190 3.765 3.960 -0.010 0.000 0.242 248 G C 0.279 175.052 174.900 -0.211 0.000 0.982 248 G CA 0.879 45.875 45.100 -0.173 0.000 0.662 248 G HN 1.428 nan 8.290 nan 0.000 0.527 249 W N 1.433 122.744 121.300 0.018 0.000 2.358 249 W HA 0.567 5.222 4.660 -0.009 0.000 0.307 249 W C 0.587 177.132 176.519 0.043 0.000 1.203 249 W CA -0.430 56.937 57.345 0.035 0.000 1.279 249 W CB 0.962 30.447 29.460 0.041 0.000 1.264 249 W HN 0.023 nan 8.180 nan 0.000 0.474 250 T N 3.553 118.263 114.554 0.261 0.000 2.761 250 T HA 0.194 4.538 4.350 -0.010 0.000 0.296 250 T C 0.120 174.966 174.700 0.242 0.000 0.934 250 T CA -0.545 61.678 62.100 0.204 0.000 1.091 250 T CB 0.480 69.428 68.868 0.133 0.000 0.896 250 T HN 0.044 nan 8.240 nan 0.000 0.515 251 V N 6.207 126.281 119.914 0.267 0.000 2.470 251 V HA 0.141 4.255 4.120 -0.010 0.000 0.276 251 V C 1.428 177.582 176.094 0.100 0.000 1.040 251 V CA 0.065 62.477 62.300 0.186 0.000 1.008 251 V CB 0.116 32.090 31.823 0.252 0.000 0.990 251 V HN 0.883 nan 8.190 nan 0.000 0.477 252 I N 0.955 121.493 120.570 -0.053 0.000 4.035 252 I HA 0.385 4.549 4.170 -0.010 0.000 0.321 252 I C 0.625 176.479 176.117 -0.437 0.000 1.289 252 I CA 0.505 61.688 61.300 -0.194 0.000 1.236 252 I CB 0.463 38.358 38.000 -0.175 0.000 1.076 252 I HN 0.542 nan 8.210 nan 0.000 0.418 253 Q N 2.124 121.720 119.800 -0.340 0.000 2.320 253 Q HA 0.403 4.737 4.340 -0.010 0.000 0.272 253 Q C -2.074 173.792 176.000 -0.223 0.000 1.023 253 Q CA -0.363 55.323 55.803 -0.196 0.000 0.855 253 Q CB 2.746 31.595 28.738 0.185 0.000 1.367 253 Q HN 0.379 nan 8.270 nan 0.000 0.406 254 N N 1.977 120.551 118.700 -0.211 0.000 2.425 254 N HA 0.464 5.199 4.740 -0.010 0.000 0.289 254 N C -1.782 173.688 175.510 -0.067 0.000 1.074 254 N CA -0.369 52.581 53.050 -0.166 0.000 0.905 254 N CB 1.164 39.508 38.487 -0.238 0.000 1.586 254 N HN 0.392 nan 8.380 nan 0.000 0.490 255 R N 2.009 122.441 120.500 -0.113 0.000 2.621 255 R HA 0.411 4.746 4.340 -0.010 0.000 0.292 255 R C -0.066 176.160 176.300 -0.124 0.000 0.969 255 R CA -0.396 55.622 56.100 -0.138 0.000 0.887 255 R CB 1.479 31.690 30.300 -0.149 0.000 1.180 255 R HN 0.913 nan 8.270 nan 0.000 0.450 256 Q N -0.325 119.355 119.800 -0.201 0.000 1.559 256 Q HA 0.028 4.362 4.340 -0.010 0.000 0.164 256 Q C -0.630 175.184 176.000 -0.310 0.000 0.668 256 Q CA 0.214 55.900 55.803 -0.194 0.000 0.705 256 Q CB 0.476 29.126 28.738 -0.147 0.000 1.180 256 Q HN 0.502 nan 8.270 nan 0.000 0.369 257 D N -0.608 119.461 120.400 -0.551 0.000 2.530 257 D HA 0.187 4.822 4.640 -0.010 0.000 0.290 257 D C 1.040 176.990 176.300 -0.583 0.000 1.398 257 D CA 0.458 54.196 54.000 -0.438 0.000 0.848 257 D CB 0.205 40.962 40.800 -0.072 0.000 1.279 257 D HN 0.382 nan 8.370 nan 0.000 0.483 258 G N 0.978 109.132 108.800 -1.077 0.000 2.187 258 G HA2 -0.370 3.584 3.960 -0.010 0.000 0.261 258 G HA3 -0.370 3.584 3.960 -0.010 0.000 0.261 258 G C 1.180 176.038 174.900 -0.069 0.000 1.000 258 G CA 1.123 45.947 45.100 -0.460 0.000 0.718 258 G HN 0.862 nan 8.290 nan 0.000 0.519 259 S N -2.097 113.571 115.700 -0.053 0.000 2.489 259 S HA 0.390 4.854 4.470 -0.010 0.000 0.228 259 S C 0.852 175.504 174.600 0.086 0.000 0.995 259 S CA 0.917 59.137 58.200 0.035 0.000 0.934 259 S CB 0.597 63.817 63.200 0.033 0.000 0.771 259 S HN 0.843 nan 8.310 nan 0.000 0.522 260 V N 2.238 122.243 119.914 0.153 0.000 2.628 260 V HA 0.424 4.538 4.120 -0.010 0.000 0.306 260 V C -0.643 175.631 176.094 0.301 0.000 1.045 260 V CA -1.058 61.376 62.300 0.223 0.000 0.905 260 V CB 1.783 33.793 31.823 0.313 0.000 0.997 260 V HN 0.236 nan 8.190 nan 0.000 0.436 261 D N 1.982 122.467 120.400 0.141 0.000 2.348 261 D HA 0.240 4.874 4.640 -0.010 0.000 0.253 261 D C -0.118 176.203 176.300 0.036 0.000 1.161 261 D CA 0.130 54.191 54.000 0.102 0.000 0.876 261 D CB 1.068 41.852 40.800 -0.027 0.000 1.160 261 D HN 0.366 nan 8.370 nan 0.000 0.459 262 F N 1.011 120.961 119.950 -0.000 0.000 2.682 262 F HA 0.301 4.822 4.527 -0.011 0.000 0.308 262 F C 1.713 177.570 175.800 0.095 0.000 1.093 262 F CA -0.386 57.647 58.000 0.056 0.000 1.244 262 F CB 0.981 40.117 39.000 0.226 0.000 1.052 262 F HN 0.445 nan 8.300 nan 0.000 0.573 263 G N 2.104 111.028 108.800 0.207 0.000 3.343 263 G HA2 0.374 4.328 3.960 -0.010 0.000 0.279 263 G HA3 0.374 4.328 3.960 -0.010 0.000 0.279 263 G C 0.225 175.308 174.900 0.305 0.000 0.919 263 G CA -0.392 44.880 45.100 0.285 0.000 1.812 263 G HN 0.043 nan 8.290 nan 0.000 0.584 264 R N 0.629 121.254 120.500 0.208 0.000 2.875 264 R HA 0.490 4.824 4.340 -0.010 0.000 0.251 264 R C 0.025 176.314 176.300 -0.018 0.000 1.123 264 R CA -1.036 55.089 56.100 0.041 0.000 1.064 264 R CB 1.507 31.557 30.300 -0.416 0.000 1.205 264 R HN 0.136 nan 8.270 nan 0.000 0.503 265 K N 0.440 120.725 120.400 -0.192 0.000 2.332 265 K HA -0.047 4.268 4.320 -0.010 0.000 0.246 265 K C 1.174 177.834 176.600 0.099 0.000 1.066 265 K CA -0.214 55.919 56.287 -0.257 0.000 0.898 265 K CB 0.321 32.729 32.500 -0.154 0.000 1.192 265 K HN 0.650 nan 8.250 nan 0.000 0.509 266 W N 1.425 122.711 121.300 -0.025 0.000 2.381 266 W HA -0.214 4.440 4.660 -0.010 0.000 0.301 266 W C 1.335 177.938 176.519 0.140 0.000 1.205 266 W CA 2.006 59.414 57.345 0.104 0.000 1.285 266 W CB -0.144 29.363 29.460 0.078 0.000 1.133 266 W HN 0.698 nan 8.180 nan 0.000 0.521 267 D N -0.479 120.043 120.400 0.203 0.000 2.117 267 D HA -0.138 4.496 4.640 -0.010 0.000 0.198 267 D C -0.849 175.469 176.300 0.030 0.000 0.982 267 D CA 1.620 55.682 54.000 0.103 0.000 0.828 267 D CB -1.018 39.859 40.800 0.128 0.000 0.967 267 D HN 0.003 nan 8.370 nan 0.000 0.464 268 P HA -0.110 nan 4.420 nan 0.000 0.218 268 P C 0.666 178.029 177.300 0.105 0.000 1.149 268 P CA 0.969 64.079 63.100 0.017 0.000 0.817 268 P CB -0.054 31.568 31.700 -0.131 0.000 0.785 269 Y N 0.095 120.406 120.300 0.019 0.000 2.439 269 Y HA -0.085 4.459 4.550 -0.010 0.000 0.292 269 Y C 2.388 178.135 175.900 -0.256 0.000 1.130 269 Y CA 1.211 59.276 58.100 -0.057 0.000 1.254 269 Y CB -0.328 37.990 38.460 -0.236 0.000 1.000 269 Y HN -0.099 nan 8.280 nan 0.000 0.554 270 K N -0.399 119.882 120.400 -0.199 0.000 2.116 270 K HA -0.122 4.192 4.320 -0.010 0.000 0.203 270 K C 1.571 178.093 176.600 -0.131 0.000 1.052 270 K CA 1.135 57.255 56.287 -0.279 0.000 0.952 270 K CB 0.125 32.511 32.500 -0.190 0.000 0.729 270 K HN 0.173 nan 8.250 nan 0.000 0.446 271 Q N 0.067 119.834 119.800 -0.056 0.000 2.354 271 Q HA 0.160 4.494 4.340 -0.010 0.000 0.203 271 Q C 0.568 176.525 176.000 -0.072 0.000 0.933 271 Q CA 0.918 56.690 55.803 -0.052 0.000 0.901 271 Q CB 1.003 29.732 28.738 -0.014 0.000 1.007 271 Q HN 0.501 nan 8.270 nan 0.000 0.495 272 G N 1.393 110.181 108.800 -0.020 0.000 2.587 272 G HA2 0.055 4.009 3.960 -0.010 0.000 0.686 272 G HA3 0.055 4.009 3.960 -0.010 0.000 0.686 272 G C -0.905 174.002 174.900 0.013 0.000 1.236 272 G CA -0.477 44.577 45.100 -0.078 0.000 0.820 272 G HN 0.231 nan 8.290 nan 0.000 0.645 273 F N -1.425 118.485 119.950 -0.066 0.000 2.770 273 F HA 0.896 5.418 4.527 -0.008 0.000 0.313 273 F C 0.595 176.345 175.800 -0.084 0.000 1.154 273 F CA 0.122 58.045 58.000 -0.128 0.000 0.923 273 F CB 0.912 39.762 39.000 -0.249 0.000 1.301 273 F HN 2.592 nan 8.300 nan 0.000 0.449 274 G N 1.477 110.427 108.800 0.249 0.000 2.500 274 G HA2 0.057 4.011 3.960 -0.010 0.000 0.209 274 G HA3 0.057 4.011 3.960 -0.010 0.000 0.209 274 G C -2.079 172.877 174.900 0.093 0.000 1.283 274 G CA -0.687 44.529 45.100 0.193 0.000 0.960 274 G HN 1.042 nan 8.290 nan 0.000 0.528 275 N N 0.400 119.167 118.700 0.112 0.000 2.443 275 N HA 0.410 5.144 4.740 -0.010 0.000 0.269 275 N C 1.354 176.835 175.510 -0.048 0.000 0.985 275 N CA -0.129 52.936 53.050 0.025 0.000 0.921 275 N CB 2.020 40.541 38.487 0.057 0.000 1.195 275 N HN 0.390 nan 8.380 nan 0.000 0.492 276 V N 0.949 120.686 119.914 -0.296 0.000 2.358 276 V HA -0.027 4.087 4.120 -0.010 0.000 0.246 276 V C 1.006 177.073 176.094 -0.045 0.000 1.047 276 V CA 1.634 63.595 62.300 -0.565 0.000 1.035 276 V CB -0.396 31.134 31.823 -0.487 0.000 0.658 276 V HN 0.816 nan 8.190 nan 0.000 0.452 277 A N -0.865 121.972 122.820 0.028 0.000 2.612 277 A HA 0.692 5.006 4.320 -0.010 0.000 0.293 277 A C -0.342 177.289 177.584 0.079 0.000 1.075 277 A CA 0.163 52.278 52.037 0.130 0.000 0.680 277 A CB 1.578 20.722 19.000 0.240 0.000 1.279 277 A HN 0.273 nan 8.150 nan 0.000 0.411 278 T N -1.090 113.515 114.554 0.085 0.000 2.916 278 T HA 0.636 4.980 4.350 -0.010 0.000 0.292 278 T C -0.312 174.416 174.700 0.047 0.000 1.064 278 T CA -0.861 61.269 62.100 0.049 0.000 1.011 278 T CB 0.925 69.813 68.868 0.033 0.000 1.152 278 T HN 0.571 nan 8.240 nan 0.000 0.510 279 N N 0.973 119.677 118.700 0.008 0.000 2.492 279 N HA 0.245 4.980 4.740 -0.010 0.000 0.262 279 N C 0.180 175.664 175.510 -0.043 0.000 1.202 279 N CA -0.113 52.915 53.050 -0.036 0.000 0.926 279 N CB 0.340 38.790 38.487 -0.061 0.000 1.078 279 N HN 0.659 nan 8.380 nan 0.000 0.454 280 T N 0.985 115.480 114.554 -0.099 0.000 4.320 280 T HA -0.005 4.339 4.350 -0.010 0.000 0.221 280 T C -0.336 174.310 174.700 -0.090 0.000 0.896 280 T CA -0.260 61.797 62.100 -0.071 0.000 0.928 280 T CB -1.028 67.794 68.868 -0.076 0.000 1.369 280 T HN 0.543 nan 8.240 nan 0.000 0.836 281 D N 1.132 121.494 120.400 -0.063 0.000 3.478 281 D HA -0.174 4.460 4.640 -0.010 0.000 0.219 281 D C 1.196 177.452 176.300 -0.074 0.000 1.143 281 D CA 1.853 55.821 54.000 -0.052 0.000 1.047 281 D CB -1.143 39.641 40.800 -0.025 0.000 0.820 281 D HN 0.718 nan 8.370 nan 0.000 0.393 282 G N 3.033 111.781 108.800 -0.087 0.000 2.850 282 G HA2 -0.278 3.677 3.960 -0.010 0.000 0.207 282 G HA3 -0.278 3.677 3.960 -0.010 0.000 0.207 282 G C 0.341 175.156 174.900 -0.141 0.000 1.302 282 G CA 0.256 45.302 45.100 -0.091 0.000 0.832 282 G HN 0.600 nan 8.290 nan 0.000 0.543 283 K N 1.755 122.011 120.400 -0.239 0.000 2.285 283 K HA 0.122 4.436 4.320 -0.010 0.000 0.255 283 K C 1.313 177.708 176.600 -0.341 0.000 1.000 283 K CA 0.500 56.544 56.287 -0.404 0.000 0.887 283 K CB 0.205 32.146 32.500 -0.932 0.000 0.997 283 K HN 0.703 nan 8.250 nan 0.000 0.510 284 N N 0.208 118.729 118.700 -0.300 0.000 2.299 284 N HA -0.069 4.666 4.740 -0.010 0.000 0.187 284 N C 0.215 175.681 175.510 -0.072 0.000 1.099 284 N CA 0.252 53.225 53.050 -0.128 0.000 0.867 284 N CB -0.098 38.369 38.487 -0.032 0.000 0.974 284 N HN 0.542 nan 8.380 nan 0.000 0.477 285 Y N -0.681 119.601 120.300 -0.030 0.000 2.568 285 Y HA 0.676 5.221 4.550 -0.009 0.000 0.327 285 Y C -0.375 175.509 175.900 -0.025 0.000 1.163 285 Y CA -2.022 56.050 58.100 -0.046 0.000 1.219 285 Y CB 0.511 38.925 38.460 -0.076 0.000 1.308 285 Y HN -0.157 nan 8.280 nan 0.000 0.503 286 c N 2.237 120.982 118.600 0.242 0.000 2.184 286 c HA 0.468 5.032 4.570 -0.010 0.000 0.328 286 c C 1.435 175.706 174.090 0.302 0.000 1.081 286 c CA -0.189 56.251 56.329 0.186 0.000 1.533 286 c CB -0.436 42.143 42.510 0.116 0.000 1.905 286 c HN 1.137 nan 8.230 nan 0.000 0.439 287 G N 2.066 111.103 108.800 0.396 0.000 2.985 287 G HA2 0.201 4.155 3.960 -0.010 0.000 0.209 287 G HA3 0.201 4.155 3.960 -0.010 0.000 0.209 287 G C 0.363 175.516 174.900 0.421 0.000 1.165 287 G CA 0.296 45.636 45.100 0.400 0.000 0.776 287 G HN 0.632 nan 8.290 nan 0.000 0.541 288 L N 1.541 122.958 121.223 0.324 0.000 2.329 288 L HA 0.423 4.757 4.340 -0.010 0.000 0.279 288 L C -2.224 174.692 176.870 0.076 0.000 1.014 288 L CA -2.243 52.701 54.840 0.173 0.000 0.814 288 L CB 2.723 44.828 42.059 0.076 0.000 1.257 288 L HN -0.098 nan 8.230 nan 0.000 0.424 289 P HA 0.264 nan 4.420 nan 0.000 0.282 289 P C -0.570 176.674 177.300 -0.093 0.000 1.259 289 P CA -0.181 62.651 63.100 -0.446 0.000 0.826 289 P CB 2.055 33.135 31.700 -1.033 0.000 1.064 290 G N 0.869 109.714 108.800 0.076 0.000 2.938 290 G HA2 0.350 4.305 3.960 -0.010 0.000 0.258 290 G HA3 0.350 4.305 3.960 -0.010 0.000 0.258 290 G C -0.901 174.123 174.900 0.207 0.000 1.356 290 G CA -0.638 44.532 45.100 0.116 0.000 1.052 290 G HN 0.458 nan 8.290 nan 0.000 0.550 291 E N -0.094 120.232 120.200 0.209 0.000 2.200 291 E HA 0.468 4.812 4.350 -0.010 0.000 0.283 291 E C -1.334 175.519 176.600 0.423 0.000 1.015 291 E CA -0.123 56.440 56.400 0.272 0.000 0.819 291 E CB 1.434 31.295 29.700 0.269 0.000 1.081 291 E HN 0.508 nan 8.360 nan 0.000 0.397 292 Y N 0.254 120.694 120.300 0.234 0.000 2.741 292 Y HA 0.439 4.983 4.550 -0.010 0.000 0.339 292 Y C -2.053 173.861 175.900 0.022 0.000 1.226 292 Y CA -1.398 56.717 58.100 0.025 0.000 1.072 292 Y CB 1.109 39.542 38.460 -0.046 0.000 1.331 292 Y HN 0.575 nan 8.280 nan 0.000 0.453 293 W N 5.636 126.622 121.300 -0.523 0.000 2.424 293 W HA 0.349 5.004 4.660 -0.009 0.000 0.318 293 W C -0.256 176.088 176.519 -0.292 0.000 1.016 293 W CA -1.013 55.997 57.345 -0.558 0.000 1.268 293 W CB 2.105 30.857 29.460 -1.180 0.000 1.297 293 W HN 0.916 nan 8.180 nan 0.000 0.428 294 L N 5.399 126.376 121.223 -0.409 0.000 2.051 294 L HA 0.042 4.376 4.340 -0.010 0.000 0.214 294 L C 0.886 177.535 176.870 -0.369 0.000 1.076 294 L CA 2.911 57.614 54.840 -0.229 0.000 0.758 294 L CB -0.750 41.186 42.059 -0.205 0.000 0.890 294 L HN 0.677 nan 8.230 nan 0.000 0.433 295 G N -1.868 106.581 108.800 -0.585 0.000 2.957 295 G HA2 -0.167 3.787 3.960 -0.010 0.000 0.636 295 G HA3 -0.167 3.787 3.960 -0.010 0.000 0.636 295 G C 0.103 174.793 174.900 -0.350 0.000 1.401 295 G CA -0.041 44.877 45.100 -0.303 0.000 0.941 295 G HN 0.291 nan 8.290 nan 0.000 0.610 296 N N 0.570 119.065 118.700 -0.342 0.000 2.094 296 N HA -0.170 4.564 4.740 -0.010 0.000 0.191 296 N C 1.563 176.856 175.510 -0.361 0.000 1.023 296 N CA 1.585 54.255 53.050 -0.633 0.000 0.857 296 N CB 0.008 37.481 38.487 -1.691 0.000 1.013 296 N HN 0.587 nan 8.380 nan 0.000 0.426 297 D N 0.825 121.111 120.400 -0.189 0.000 2.123 297 D HA -0.122 4.512 4.640 -0.010 0.000 0.196 297 D C 1.762 178.042 176.300 -0.034 0.000 0.992 297 D CA 1.180 55.195 54.000 0.026 0.000 0.833 297 D CB -0.054 40.764 40.800 0.031 0.000 0.954 297 D HN 0.326 nan 8.370 nan 0.000 0.455 298 K N 0.256 120.573 120.400 -0.137 0.000 2.025 298 K HA -0.020 4.294 4.320 -0.010 0.000 0.207 298 K C 2.399 178.958 176.600 -0.067 0.000 1.049 298 K CA 0.587 56.796 56.287 -0.130 0.000 0.933 298 K CB -0.099 32.206 32.500 -0.325 0.000 0.714 298 K HN 0.142 nan 8.250 nan 0.000 0.438 299 I N 0.986 121.479 120.570 -0.128 0.000 2.208 299 I HA -0.316 3.848 4.170 -0.010 0.000 0.245 299 I C 2.688 178.768 176.117 -0.062 0.000 1.097 299 I CA 1.063 62.309 61.300 -0.090 0.000 1.363 299 I CB -0.308 37.616 38.000 -0.127 0.000 1.051 299 I HN 0.181 nan 8.210 nan 0.000 0.413 300 S N 0.020 115.709 115.700 -0.017 0.000 2.368 300 S HA -0.246 4.219 4.470 -0.010 0.000 0.225 300 S C 2.091 176.686 174.600 -0.008 0.000 1.030 300 S CA 1.425 59.637 58.200 0.019 0.000 0.999 300 S CB -0.225 63.071 63.200 0.160 0.000 0.844 300 S HN 0.412 nan 8.310 nan 0.000 0.459 301 Q N 0.569 120.378 119.800 0.014 0.000 2.119 301 Q HA -0.048 4.287 4.340 -0.010 0.000 0.201 301 Q C 2.209 178.212 176.000 0.005 0.000 0.972 301 Q CA 1.315 57.129 55.803 0.019 0.000 0.847 301 Q CB -0.405 28.359 28.738 0.044 0.000 0.903 301 Q HN 0.608 nan 8.270 nan 0.000 0.433 302 L N 0.434 121.660 121.223 0.006 0.000 1.994 302 L HA -0.187 4.147 4.340 -0.010 0.000 0.208 302 L C 2.726 179.568 176.870 -0.047 0.000 1.071 302 L CA 1.948 56.789 54.840 0.002 0.000 0.745 302 L CB -0.977 41.100 42.059 0.030 0.000 0.892 302 L HN 0.329 nan 8.230 nan 0.000 0.431 303 T N -2.637 111.852 114.554 -0.108 0.000 2.833 303 T HA -0.211 4.133 4.350 -0.010 0.000 0.269 303 T C 1.877 176.498 174.700 -0.131 0.000 1.054 303 T CA 0.926 62.916 62.100 -0.184 0.000 1.135 303 T CB -0.322 68.289 68.868 -0.429 0.000 0.869 303 T HN 0.254 nan 8.240 nan 0.000 0.466 304 R N -0.123 120.323 120.500 -0.090 0.000 2.313 304 R HA 0.365 4.700 4.340 -0.010 0.000 0.199 304 R C 2.254 178.532 176.300 -0.036 0.000 0.958 304 R CA 0.165 56.231 56.100 -0.057 0.000 1.047 304 R CB -0.249 30.031 30.300 -0.033 0.000 0.955 304 R HN 0.445 nan 8.270 nan 0.000 0.481 305 M N -0.636 118.942 119.600 -0.036 0.000 2.254 305 M HA 0.045 4.520 4.480 -0.010 0.000 0.265 305 M C 0.894 177.176 176.300 -0.029 0.000 1.066 305 M CA 0.999 56.284 55.300 -0.025 0.000 1.123 305 M CB 0.374 32.960 32.600 -0.024 0.000 1.388 305 M HN 0.242 nan 8.290 nan 0.000 0.425 306 G N -0.421 108.356 108.800 -0.039 0.000 2.356 306 G HA2 0.280 4.234 3.960 -0.010 0.000 0.294 306 G HA3 0.280 4.234 3.960 -0.010 0.000 0.294 306 G C -3.041 171.836 174.900 -0.037 0.000 1.423 306 G CA -1.039 44.040 45.100 -0.036 0.000 0.806 306 G HN -0.121 nan 8.290 nan 0.000 0.527 307 P HA 0.217 nan 4.420 nan 0.000 0.261 307 P C -0.376 176.931 177.300 0.012 0.000 1.173 307 P CA 0.691 63.803 63.100 0.020 0.000 0.760 307 P CB 0.595 32.350 31.700 0.092 0.000 0.783 308 T N 2.450 117.010 114.554 0.011 0.000 2.893 308 T HA 0.367 4.711 4.350 -0.010 0.000 0.293 308 T C -0.128 174.626 174.700 0.091 0.000 1.027 308 T CA -0.710 61.412 62.100 0.037 0.000 0.988 308 T CB 1.720 70.595 68.868 0.011 0.000 1.043 308 T HN 0.465 nan 8.240 nan 0.000 0.461 309 E N 2.132 122.416 120.200 0.140 0.000 2.222 309 E HA 0.730 5.075 4.350 -0.010 0.000 0.267 309 E C -1.260 175.553 176.600 0.355 0.000 0.963 309 E CA -1.062 55.448 56.400 0.183 0.000 0.837 309 E CB 1.602 31.427 29.700 0.208 0.000 1.183 309 E HN 0.324 nan 8.360 nan 0.000 0.403 310 L N 2.491 123.894 121.223 0.300 0.000 2.365 310 L HA 0.508 4.843 4.340 -0.010 0.000 0.273 310 L C -1.780 175.048 176.870 -0.070 0.000 1.000 310 L CA -0.956 53.969 54.840 0.141 0.000 0.819 310 L CB 1.797 43.738 42.059 -0.196 0.000 1.284 310 L HN 0.687 nan 8.230 nan 0.000 0.418 311 L N 6.065 127.132 121.223 -0.260 0.000 2.377 311 L HA 0.616 4.951 4.340 -0.010 0.000 0.270 311 L C -1.323 175.283 176.870 -0.440 0.000 0.991 311 L CA -0.028 54.424 54.840 -0.647 0.000 0.851 311 L CB 1.062 42.340 42.059 -1.302 0.000 1.218 311 L HN 0.571 nan 8.230 nan 0.000 0.420 312 I N 4.120 124.488 120.570 -0.335 0.000 2.353 312 I HA 0.423 4.587 4.170 -0.010 0.000 0.293 312 I C -0.135 175.734 176.117 -0.413 0.000 0.992 312 I CA -0.384 60.734 61.300 -0.303 0.000 1.268 312 I CB 1.454 39.312 38.000 -0.237 0.000 1.387 312 I HN 0.606 nan 8.210 nan 0.000 0.478 313 E N 7.256 127.227 120.200 -0.381 0.000 2.288 313 E HA 0.729 5.073 4.350 -0.010 0.000 0.268 313 E C -0.959 175.422 176.600 -0.365 0.000 0.885 313 E CA -0.883 55.283 56.400 -0.390 0.000 0.767 313 E CB 2.799 32.298 29.700 -0.335 0.000 1.220 313 E HN 0.521 nan 8.360 nan 0.000 0.427 314 M N -0.214 119.149 119.600 -0.395 0.000 2.721 314 M HA 0.628 5.102 4.480 -0.010 0.000 0.271 314 M C -1.515 174.628 176.300 -0.262 0.000 1.259 314 M CA -0.864 54.250 55.300 -0.310 0.000 0.835 314 M CB 2.743 35.149 32.600 -0.323 0.000 1.689 314 M HN 0.434 nan 8.290 nan 0.000 0.470 315 E N 1.544 121.689 120.200 -0.091 0.000 2.321 315 E HA 0.316 4.661 4.350 -0.010 0.000 0.281 315 E C -1.954 174.741 176.600 0.159 0.000 0.910 315 E CA -0.585 55.823 56.400 0.014 0.000 0.770 315 E CB 2.196 31.841 29.700 -0.092 0.000 1.225 315 E HN 0.804 nan 8.360 nan 0.000 0.417 316 D N 1.753 122.398 120.400 0.407 0.000 2.411 316 D HA 0.065 4.699 4.640 -0.010 0.000 0.251 316 D C 0.285 176.687 176.300 0.171 0.000 1.201 316 D CA -0.338 53.921 54.000 0.432 0.000 0.996 316 D CB 0.360 41.420 40.800 0.433 0.000 1.101 316 D HN 0.502 nan 8.370 nan 0.000 0.504 317 W N -0.644 120.751 121.300 0.159 0.000 3.216 317 W HA 0.174 4.828 4.660 -0.009 0.000 0.247 317 W C 1.255 177.808 176.519 0.057 0.000 1.326 317 W CA -0.026 57.329 57.345 0.015 0.000 1.564 317 W CB -0.117 29.285 29.460 -0.097 0.000 1.113 317 W HN 0.344 nan 8.180 nan 0.000 0.722 318 K N -0.904 119.646 120.400 0.251 0.000 2.380 318 K HA 0.301 4.615 4.320 -0.010 0.000 0.198 318 K C 1.495 178.165 176.600 0.116 0.000 1.070 318 K CA 0.579 56.967 56.287 0.168 0.000 1.040 318 K CB 0.991 33.575 32.500 0.139 0.000 0.903 318 K HN 0.016 nan 8.250 nan 0.000 0.549 319 G N 1.814 110.676 108.800 0.105 0.000 2.163 319 G HA2 -0.166 3.789 3.960 -0.010 0.000 0.213 319 G HA3 -0.166 3.789 3.960 -0.010 0.000 0.213 319 G C -0.600 174.353 174.900 0.089 0.000 0.991 319 G CA -0.358 44.781 45.100 0.065 0.000 0.653 319 G HN 0.190 nan 8.290 nan 0.000 0.518 320 D N 1.188 121.688 120.400 0.167 0.000 2.304 320 D HA 0.490 5.124 4.640 -0.010 0.000 0.250 320 D C 0.510 176.936 176.300 0.210 0.000 1.107 320 D CA 0.419 54.550 54.000 0.218 0.000 0.885 320 D CB 1.060 42.057 40.800 0.329 0.000 1.192 320 D HN 0.393 nan 8.370 nan 0.000 0.436 321 K N 0.607 121.027 120.400 0.033 0.000 2.259 321 K HA 0.669 4.984 4.320 -0.010 0.000 0.249 321 K C -0.498 175.893 176.600 -0.348 0.000 0.942 321 K CA -0.997 55.185 56.287 -0.174 0.000 0.816 321 K CB 2.421 34.832 32.500 -0.148 0.000 1.155 321 K HN 0.255 nan 8.250 nan 0.000 0.428 322 V N -1.594 117.938 119.914 -0.636 0.000 3.188 322 V HA 0.694 4.808 4.120 -0.010 0.000 0.305 322 V C -1.545 174.192 176.094 -0.595 0.000 1.232 322 V CA -1.086 60.807 62.300 -0.680 0.000 1.043 322 V CB 1.961 33.077 31.823 -1.178 0.000 1.068 322 V HN 0.913 nan 8.190 nan 0.000 0.439 323 K N 1.544 121.667 120.400 -0.461 0.000 2.527 323 K HA 0.918 5.232 4.320 -0.010 0.000 0.260 323 K C -1.208 175.197 176.600 -0.326 0.000 0.937 323 K CA -0.438 55.596 56.287 -0.421 0.000 0.826 323 K CB 2.564 34.862 32.500 -0.337 0.000 1.359 323 K HN 1.621 nan 8.250 nan 0.000 0.434 324 A N 2.770 125.394 122.820 -0.328 0.000 2.291 324 A HA 0.378 4.693 4.320 -0.010 0.000 0.311 324 A C -1.250 176.185 177.584 -0.249 0.000 1.224 324 A CA -0.683 51.276 52.037 -0.129 0.000 0.821 324 A CB 0.488 19.535 19.000 0.078 0.000 1.172 324 A HN 0.731 nan 8.150 nan 0.000 0.494 325 H N 1.101 119.902 119.070 -0.448 0.000 2.496 325 H HA 0.599 5.149 4.556 -0.009 0.000 0.342 325 H C -1.684 173.308 175.328 -0.560 0.000 1.170 325 H CA 0.017 55.842 56.048 -0.372 0.000 1.274 325 H CB 1.190 30.773 29.762 -0.299 0.000 1.538 325 H HN 0.594 nan 8.280 nan 0.000 0.542 326 Y N 0.536 120.985 120.300 0.249 0.000 2.307 326 Y HA 0.182 4.726 4.550 -0.010 0.000 0.323 326 Y C 1.073 177.029 175.900 0.094 0.000 1.100 326 Y CA -0.426 57.763 58.100 0.149 0.000 1.140 326 Y CB 1.938 40.440 38.460 0.071 0.000 1.159 326 Y HN 0.840 nan 8.280 nan 0.000 0.436 327 G N 1.773 110.592 108.800 0.032 0.000 2.471 327 G HA2 0.194 4.148 3.960 -0.010 0.000 0.219 327 G HA3 0.194 4.148 3.960 -0.010 0.000 0.219 327 G C 0.571 175.187 174.900 -0.473 0.000 1.125 327 G CA 0.728 45.573 45.100 -0.424 0.000 0.775 327 G HN 0.808 nan 8.290 nan 0.000 0.548 328 G N -0.856 107.885 108.800 -0.099 0.000 2.666 328 G HA2 0.517 4.471 3.960 -0.010 0.000 0.303 328 G HA3 0.517 4.471 3.960 -0.010 0.000 0.303 328 G C -1.969 173.014 174.900 0.139 0.000 1.412 328 G CA -0.654 44.427 45.100 -0.031 0.000 0.979 328 G HN 0.168 nan 8.290 nan 0.000 0.507 329 F N 2.393 122.302 119.950 -0.069 0.000 2.604 329 F HA 0.771 5.292 4.527 -0.010 0.000 0.316 329 F C -0.542 175.204 175.800 -0.089 0.000 1.136 329 F CA -0.798 57.145 58.000 -0.096 0.000 0.989 329 F CB 2.185 41.145 39.000 -0.067 0.000 1.258 329 F HN 0.756 nan 8.300 nan 0.000 0.451 330 T N 2.493 116.690 114.554 -0.595 0.000 2.894 330 T HA 0.791 5.135 4.350 -0.010 0.000 0.309 330 T C -2.071 172.286 174.700 -0.571 0.000 1.208 330 T CA -0.811 60.924 62.100 -0.608 0.000 1.016 330 T CB 1.500 70.216 68.868 -0.254 0.000 1.192 330 T HN 0.590 nan 8.240 nan 0.000 0.491 331 V N 2.916 122.585 119.914 -0.409 0.000 2.524 331 V HA 0.438 4.552 4.120 -0.010 0.000 0.297 331 V C -0.436 175.671 176.094 0.022 0.000 1.035 331 V CA -0.916 61.306 62.300 -0.129 0.000 0.867 331 V CB 1.781 33.595 31.823 -0.014 0.000 1.004 331 V HN 0.928 nan 8.190 nan 0.000 0.426 332 Q N 3.068 122.926 119.800 0.096 0.000 2.535 332 Q HA 0.218 4.553 4.340 -0.010 0.000 0.228 332 Q C 0.516 176.612 176.000 0.159 0.000 1.062 332 Q CA -0.078 55.787 55.803 0.103 0.000 0.967 332 Q CB 0.556 29.360 28.738 0.109 0.000 1.273 332 Q HN 0.926 nan 8.270 nan 0.000 0.554 333 N N -0.514 118.232 118.700 0.078 0.000 2.263 333 N HA -0.104 4.630 4.740 -0.010 0.000 0.239 333 N C 0.725 176.071 175.510 -0.274 0.000 1.317 333 N CA 0.021 53.090 53.050 0.032 0.000 0.909 333 N CB 0.392 38.893 38.487 0.023 0.000 1.171 333 N HN 0.654 nan 8.380 nan 0.000 0.492 334 E N -0.510 119.420 120.200 -0.451 0.000 2.085 334 E HA -0.192 4.153 4.350 -0.010 0.000 0.194 334 E C 1.678 178.101 176.600 -0.296 0.000 0.994 334 E CA 1.528 57.474 56.400 -0.757 0.000 0.801 334 E CB -0.393 29.184 29.700 -0.205 0.000 0.743 334 E HN 0.706 nan 8.360 nan 0.000 0.453 335 A N 0.748 123.486 122.820 -0.136 0.000 2.131 335 A HA -0.137 4.178 4.320 -0.010 0.000 0.220 335 A C 1.406 178.948 177.584 -0.070 0.000 1.158 335 A CA 1.112 53.103 52.037 -0.076 0.000 0.665 335 A CB -0.144 18.833 19.000 -0.038 0.000 0.795 335 A HN 0.216 nan 8.150 nan 0.000 0.460 336 N N -0.613 118.054 118.700 -0.055 0.000 2.328 336 N HA 0.144 4.878 4.740 -0.010 0.000 0.247 336 N C -0.599 174.999 175.510 0.146 0.000 1.165 336 N CA -0.042 53.037 53.050 0.049 0.000 0.873 336 N CB 0.561 39.116 38.487 0.114 0.000 1.125 336 N HN 0.306 nan 8.380 nan 0.000 0.513 337 K N 0.188 120.601 120.400 0.022 0.000 3.012 337 K HA -0.240 4.074 4.320 -0.010 0.000 0.259 337 K C -0.808 176.118 176.600 0.544 0.000 0.989 337 K CA 0.273 56.707 56.287 0.244 0.000 0.728 337 K CB -1.966 30.595 32.500 0.101 0.000 1.260 337 K HN 0.284 nan 8.250 nan 0.000 0.480 338 Y N -2.068 118.497 120.300 0.442 0.000 3.396 338 Y HA -0.344 4.200 4.550 -0.010 0.000 0.214 338 Y C 0.946 177.180 175.900 0.558 0.000 1.203 338 Y CA 1.312 59.660 58.100 0.414 0.000 1.401 338 Y CB -2.176 36.467 38.460 0.306 0.000 1.409 338 Y HN 0.541 nan 8.280 nan 0.000 0.594 339 Q N 0.842 120.974 119.800 0.555 0.000 2.310 339 Q HA 0.192 4.526 4.340 -0.010 0.000 0.315 339 Q C 0.185 176.249 176.000 0.108 0.000 1.081 339 Q CA 0.258 56.266 55.803 0.341 0.000 0.981 339 Q CB 0.437 29.297 28.738 0.204 0.000 1.184 339 Q HN 0.599 nan 8.270 nan 0.000 0.389 340 I N 2.314 122.792 120.570 -0.153 0.000 2.460 340 I HA 0.440 4.605 4.170 -0.010 0.000 0.298 340 I C -1.114 174.829 176.117 -0.291 0.000 0.989 340 I CA -0.303 60.734 61.300 -0.439 0.000 1.173 340 I CB 1.814 39.077 38.000 -1.227 0.000 1.338 340 I HN 0.611 nan 8.210 nan 0.000 0.456 341 S N 6.793 122.363 115.700 -0.217 0.000 2.575 341 S HA 0.757 5.222 4.470 -0.010 0.000 0.278 341 S C -1.227 173.336 174.600 -0.060 0.000 1.139 341 S CA -0.467 57.653 58.200 -0.133 0.000 0.954 341 S CB 1.335 64.477 63.200 -0.098 0.000 1.054 341 S HN 0.659 nan 8.310 nan 0.000 0.483 342 V N 2.254 122.122 119.914 -0.076 0.000 3.049 342 V HA 0.949 5.063 4.120 -0.010 0.000 0.309 342 V C -1.024 175.090 176.094 0.034 0.000 1.148 342 V CA -1.011 61.258 62.300 -0.052 0.000 0.990 342 V CB 1.436 33.035 31.823 -0.373 0.000 1.039 342 V HN 1.089 nan 8.190 nan 0.000 0.430 343 N N 0.046 118.836 118.700 0.149 0.000 3.179 343 N HA 0.470 5.204 4.740 -0.010 0.000 0.250 343 N C -1.020 174.621 175.510 0.220 0.000 1.507 343 N CA -0.759 52.398 53.050 0.178 0.000 0.883 343 N CB 0.857 39.395 38.487 0.084 0.000 1.435 343 N HN 0.793 nan 8.380 nan 0.000 0.532 344 K N -1.366 119.128 120.400 0.155 0.000 3.244 344 K HA -0.276 4.038 4.320 -0.010 0.000 0.270 344 K C -1.205 175.448 176.600 0.088 0.000 1.016 344 K CA 0.388 56.727 56.287 0.087 0.000 0.754 344 K CB -1.761 30.732 32.500 -0.012 0.000 1.326 344 K HN 0.526 nan 8.250 nan 0.000 0.465 345 Y N 1.989 122.305 120.300 0.027 0.000 2.330 345 Y HA 0.327 4.871 4.550 -0.010 0.000 0.341 345 Y C 0.471 176.293 175.900 -0.130 0.000 1.278 345 Y CA 0.241 58.251 58.100 -0.150 0.000 1.453 345 Y CB 0.763 39.153 38.460 -0.118 0.000 1.342 345 Y HN 0.367 nan 8.280 nan 0.000 0.590 346 R N 2.077 121.504 120.500 -1.788 0.000 3.112 346 R HA 0.600 4.934 4.340 -0.010 0.000 0.271 346 R C -1.288 174.336 176.300 -1.128 0.000 1.008 346 R CA -0.316 55.013 56.100 -1.285 0.000 0.903 346 R CB 0.546 30.529 30.300 -0.528 0.000 1.267 346 R HN 1.412 nan 8.270 nan 0.000 0.514 347 G N 0.003 108.439 108.800 -0.606 0.000 2.369 347 G HA2 0.159 4.114 3.960 -0.010 0.000 0.295 347 G HA3 0.159 4.114 3.960 -0.010 0.000 0.295 347 G C -0.033 174.812 174.900 -0.090 0.000 1.298 347 G CA -0.232 44.697 45.100 -0.287 0.000 0.940 347 G HN 1.076 nan 8.290 nan 0.000 0.536 348 T N -2.286 112.212 114.554 -0.093 0.000 3.086 348 T HA 0.538 4.882 4.350 -0.010 0.000 0.250 348 T C 1.701 176.362 174.700 -0.064 0.000 1.074 348 T CA 1.447 63.513 62.100 -0.057 0.000 0.988 348 T CB 0.809 69.613 68.868 -0.106 0.000 0.988 348 T HN 1.685 nan 8.240 nan 0.000 0.530 349 A N 0.981 123.773 122.820 -0.047 0.000 2.252 349 A HA 0.712 5.027 4.320 -0.010 0.000 0.213 349 A C 1.302 179.136 177.584 0.417 0.000 1.188 349 A CA 0.133 52.158 52.037 -0.020 0.000 0.863 349 A CB -0.411 18.351 19.000 -0.396 0.000 0.893 349 A HN 1.347 nan 8.150 nan 0.000 0.495 350 G N -0.025 109.021 108.800 0.409 0.000 3.039 350 G HA2 -0.200 3.754 3.960 -0.010 0.000 0.686 350 G HA3 -0.200 3.754 3.960 -0.010 0.000 0.686 350 G C -0.380 174.586 174.900 0.110 0.000 1.066 350 G CA -0.164 45.116 45.100 0.299 0.000 0.774 350 G HN 0.649 nan 8.290 nan 0.000 0.591 351 N N 1.510 119.873 118.700 -0.561 0.000 2.605 351 N HA 0.363 5.097 4.740 -0.010 0.000 0.282 351 N C 1.626 177.002 175.510 -0.224 0.000 1.206 351 N CA 0.463 53.015 53.050 -0.831 0.000 1.074 351 N CB -0.033 37.681 38.487 -1.287 0.000 1.434 351 N HN 0.908 nan 8.380 nan 0.000 0.506 352 A N 3.599 126.355 122.820 -0.106 0.000 2.016 352 A HA 0.003 4.317 4.320 -0.010 0.000 0.217 352 A C 1.936 179.475 177.584 -0.075 0.000 1.162 352 A CA 0.476 52.347 52.037 -0.276 0.000 0.662 352 A CB -0.064 18.416 19.000 -0.867 0.000 0.812 352 A HN 0.654 nan 8.150 nan 0.000 0.450 353 L N -1.352 119.930 121.223 0.099 0.000 2.156 353 L HA -0.086 4.248 4.340 -0.010 0.000 0.208 353 L C 2.670 179.577 176.870 0.062 0.000 1.095 353 L CA 1.006 55.957 54.840 0.186 0.000 0.770 353 L CB -0.445 41.647 42.059 0.054 0.000 0.914 353 L HN 0.413 nan 8.230 nan 0.000 0.439 354 M N -0.943 118.687 119.600 0.049 0.000 2.384 354 M HA -0.041 4.433 4.480 -0.010 0.000 0.258 354 M C 1.617 177.896 176.300 -0.034 0.000 1.130 354 M CA 1.134 56.441 55.300 0.013 0.000 1.187 354 M CB -0.223 32.422 32.600 0.075 0.000 1.307 354 M HN 0.098 nan 8.290 nan 0.000 0.468 355 D N 0.137 120.503 120.400 -0.057 0.000 2.162 355 D HA 0.155 4.790 4.640 -0.010 0.000 0.203 355 D C 1.199 177.444 176.300 -0.092 0.000 0.967 355 D CA 1.314 55.273 54.000 -0.070 0.000 0.840 355 D CB 0.116 40.871 40.800 -0.075 0.000 0.972 355 D HN 0.459 nan 8.370 nan 0.000 0.482 356 G N 0.339 109.069 108.800 -0.116 0.000 2.466 356 G HA2 0.078 4.032 3.960 -0.010 0.000 0.316 356 G HA3 0.078 4.032 3.960 -0.010 0.000 0.316 356 G C -0.482 174.332 174.900 -0.143 0.000 1.270 356 G CA -0.317 44.694 45.100 -0.147 0.000 0.982 356 G HN 0.436 nan 8.290 nan 0.000 0.506 357 A N 0.146 122.876 122.820 -0.149 0.000 2.524 357 A HA 0.529 4.843 4.320 -0.010 0.000 0.271 357 A C 1.878 179.406 177.584 -0.093 0.000 1.097 357 A CA 1.733 53.690 52.037 -0.134 0.000 0.791 357 A CB 0.074 18.988 19.000 -0.143 0.000 1.028 357 A HN 2.384 nan 8.150 nan 0.000 0.518 358 S N 1.954 117.611 115.700 -0.072 0.000 2.365 358 S HA -0.191 4.273 4.470 -0.010 0.000 0.225 358 S C 1.650 176.232 174.600 -0.030 0.000 1.039 358 S CA 1.817 59.995 58.200 -0.036 0.000 1.033 358 S CB -0.298 62.902 63.200 0.001 0.000 0.887 358 S HN 0.865 nan 8.310 nan 0.000 0.447 359 Q N 1.526 121.307 119.800 -0.032 0.000 2.938 359 Q HA 0.360 4.694 4.340 -0.010 0.000 0.343 359 Q C -0.479 175.496 176.000 -0.042 0.000 1.185 359 Q CA 0.011 55.797 55.803 -0.028 0.000 0.939 359 Q CB -0.560 28.165 28.738 -0.021 0.000 1.480 359 Q HN 0.540 nan 8.270 nan 0.000 0.442 360 L N 0.548 121.742 121.223 -0.049 0.000 2.469 360 L HA 0.597 4.932 4.340 -0.010 0.000 0.256 360 L C -0.674 176.166 176.870 -0.049 0.000 1.006 360 L CA -1.012 53.794 54.840 -0.056 0.000 0.832 360 L CB 2.274 44.286 42.059 -0.079 0.000 1.421 360 L HN 0.181 nan 8.230 nan 0.000 0.410 361 M N 0.626 120.197 119.600 -0.048 0.000 2.456 361 M HA 0.455 4.929 4.480 -0.010 0.000 0.324 361 M C 0.763 177.036 176.300 -0.045 0.000 1.124 361 M CA -0.268 55.008 55.300 -0.041 0.000 0.959 361 M CB 1.149 33.729 32.600 -0.033 0.000 1.692 361 M HN 0.826 nan 8.290 nan 0.000 0.444 362 G N 2.160 110.937 108.800 -0.040 0.000 2.661 362 G HA2 -0.349 3.605 3.960 -0.010 0.000 0.327 362 G HA3 -0.349 3.605 3.960 -0.010 0.000 0.327 362 G C 0.871 175.742 174.900 -0.049 0.000 1.320 362 G CA 1.116 46.193 45.100 -0.039 0.000 0.997 362 G HN 0.916 nan 8.290 nan 0.000 0.543 363 E N -0.116 120.056 120.200 -0.047 0.000 2.164 363 E HA -0.304 4.040 4.350 -0.010 0.000 0.206 363 E C 2.330 178.886 176.600 -0.073 0.000 1.032 363 E CA 1.890 58.258 56.400 -0.054 0.000 0.832 363 E CB -0.237 29.433 29.700 -0.049 0.000 0.742 363 E HN 0.492 nan 8.360 nan 0.000 0.460 364 N N 0.221 118.876 118.700 -0.075 0.000 2.120 364 N HA -0.191 4.544 4.740 -0.010 0.000 0.188 364 N C 1.885 177.332 175.510 -0.104 0.000 1.024 364 N CA 1.152 54.145 53.050 -0.094 0.000 0.852 364 N CB -0.390 38.047 38.487 -0.083 0.000 1.003 364 N HN 0.249 nan 8.380 nan 0.000 0.424 365 R N 0.417 120.864 120.500 -0.089 0.000 2.161 365 R HA 0.040 4.374 4.340 -0.010 0.000 0.213 365 R C 1.482 177.719 176.300 -0.104 0.000 1.055 365 R CA 0.945 56.987 56.100 -0.097 0.000 0.996 365 R CB -0.029 30.225 30.300 -0.077 0.000 0.901 365 R HN 0.058 nan 8.270 nan 0.000 0.456 366 T N 1.773 116.274 114.554 -0.089 0.000 2.857 366 T HA -0.111 4.234 4.350 -0.010 0.000 0.266 366 T C 1.597 176.237 174.700 -0.100 0.000 1.048 366 T CA 1.613 63.662 62.100 -0.084 0.000 1.139 366 T CB -0.077 68.754 68.868 -0.062 0.000 0.874 366 T HN 0.419 nan 8.240 nan 0.000 0.455 367 M N 1.502 121.037 119.600 -0.107 0.000 2.686 367 M HA 0.124 4.598 4.480 -0.010 0.000 0.246 367 M C 1.460 177.675 176.300 -0.142 0.000 1.096 367 M CA 0.890 56.121 55.300 -0.115 0.000 1.076 367 M CB -0.636 31.884 32.600 -0.133 0.000 1.504 367 M HN 0.081 nan 8.290 nan 0.000 0.524 368 T N -2.247 112.202 114.554 -0.175 0.000 3.129 368 T HA 0.441 4.785 4.350 -0.010 0.000 0.267 368 T C 0.317 174.783 174.700 -0.389 0.000 1.018 368 T CA -0.484 61.472 62.100 -0.241 0.000 0.903 368 T CB -0.248 68.489 68.868 -0.218 0.000 1.067 368 T HN 0.379 nan 8.240 nan 0.000 0.549 369 I N 2.558 122.952 120.570 -0.293 0.000 2.416 369 I HA 0.238 4.403 4.170 -0.010 0.000 0.288 369 I C 1.437 177.359 176.117 -0.324 0.000 1.051 369 I CA -0.720 60.414 61.300 -0.276 0.000 1.375 369 I CB 0.896 38.812 38.000 -0.140 0.000 1.407 369 I HN 0.254 nan 8.210 nan 0.000 0.516 370 H N 3.471 122.543 119.070 0.003 0.000 2.399 370 H HA 0.026 4.576 4.556 -0.010 0.000 0.300 370 H C 0.750 176.015 175.328 -0.106 0.000 1.048 370 H CA 0.220 56.264 56.048 -0.006 0.000 1.370 370 H CB -0.110 29.675 29.762 0.038 0.000 1.428 370 H HN 0.521 nan 8.280 nan 0.000 0.534 371 N N 0.802 119.482 118.700 -0.033 0.000 2.217 371 N HA -0.062 4.672 4.740 -0.010 0.000 0.268 371 N C 1.225 176.662 175.510 -0.120 0.000 1.290 371 N CA 1.475 54.458 53.050 -0.111 0.000 0.831 371 N CB 0.122 38.560 38.487 -0.082 0.000 1.057 371 N HN 0.626 nan 8.380 nan 0.000 0.481 372 G N 2.424 111.123 108.800 -0.169 0.000 2.199 372 G HA2 -0.247 3.708 3.960 -0.010 0.000 0.254 372 G HA3 -0.247 3.708 3.960 -0.010 0.000 0.254 372 G C 0.168 174.897 174.900 -0.286 0.000 0.982 372 G CA 0.309 45.290 45.100 -0.198 0.000 0.632 372 G HN 0.537 nan 8.290 nan 0.000 0.529 373 M N 0.137 119.628 119.600 -0.182 0.000 2.228 373 M HA 0.633 5.107 4.480 -0.010 0.000 0.326 373 M C 0.547 176.834 176.300 -0.020 0.000 1.122 373 M CA -0.713 54.521 55.300 -0.110 0.000 1.161 373 M CB -0.046 32.621 32.600 0.113 0.000 1.437 373 M HN 0.004 nan 8.290 nan 0.000 0.465 374 F N 0.251 120.386 119.950 0.309 0.000 2.378 374 F HA 0.396 4.918 4.527 -0.010 0.000 0.325 374 F C 0.094 176.161 175.800 0.445 0.000 1.097 374 F CA -0.626 57.612 58.000 0.397 0.000 1.079 374 F CB 0.415 39.580 39.000 0.275 0.000 1.240 374 F HN 0.307 nan 8.300 nan 0.000 0.519 375 F N 1.077 121.363 119.950 0.560 0.000 2.412 375 F HA 0.451 4.972 4.527 -0.010 0.000 0.348 375 F C -0.022 175.999 175.800 0.368 0.000 1.102 375 F CA 0.113 58.209 58.000 0.160 0.000 1.196 375 F CB 0.483 39.478 39.000 -0.008 0.000 1.144 375 F HN 0.296 nan 8.300 nan 0.000 0.541 376 S N 2.546 118.103 115.700 -0.238 0.000 2.536 376 S HA 0.653 5.118 4.470 -0.010 0.000 0.287 376 S C -0.592 173.977 174.600 -0.051 0.000 1.101 376 S CA -0.839 57.422 58.200 0.101 0.000 0.950 376 S CB 1.828 65.142 63.200 0.189 0.000 1.056 376 S HN 0.738 nan 8.310 nan 0.000 0.481 377 T N -0.838 113.838 114.554 0.202 0.000 2.916 377 T HA 0.461 4.805 4.350 -0.010 0.000 0.292 377 T C 0.682 175.467 174.700 0.142 0.000 1.064 377 T CA -0.897 61.280 62.100 0.129 0.000 1.011 377 T CB 0.493 69.486 68.868 0.209 0.000 1.152 377 T HN 0.648 nan 8.240 nan 0.000 0.510 378 Y N 0.681 121.068 120.300 0.145 0.000 2.651 378 Y HA 0.024 4.570 4.550 -0.007 0.000 0.293 378 Y C 1.091 177.040 175.900 0.082 0.000 1.151 378 Y CA 1.169 59.327 58.100 0.096 0.000 1.362 378 Y CB -0.745 37.770 38.460 0.091 0.000 0.973 378 Y HN 0.692 nan 8.280 nan 0.000 0.561 379 D N -0.543 119.823 120.400 -0.057 0.000 2.479 379 D HA 0.176 4.811 4.640 -0.010 0.000 0.218 379 D C -0.203 176.096 176.300 -0.002 0.000 1.177 379 D CA -0.246 53.750 54.000 -0.007 0.000 0.830 379 D CB 0.054 40.782 40.800 -0.120 0.000 1.014 379 D HN 0.231 nan 8.370 nan 0.000 0.503 380 R N 1.109 121.630 120.500 0.035 0.000 2.713 380 R HA 0.222 4.556 4.340 -0.010 0.000 0.282 380 R C -2.010 174.303 176.300 0.021 0.000 1.472 380 R CA -0.405 55.671 56.100 -0.041 0.000 1.060 380 R CB 0.589 30.817 30.300 -0.120 0.000 1.237 380 R HN -0.157 nan 8.270 nan 0.000 0.484 381 D N 2.032 122.424 120.400 -0.013 0.000 2.365 381 D HA 0.221 4.855 4.640 -0.010 0.000 0.237 381 D C -0.532 175.788 176.300 0.032 0.000 1.190 381 D CA -0.000 54.017 54.000 0.028 0.000 0.867 381 D CB 0.746 41.544 40.800 -0.004 0.000 1.050 381 D HN 0.397 nan 8.370 nan 0.000 0.491 382 N N 3.276 122.046 118.700 0.117 0.000 2.433 382 N HA 0.094 4.828 4.740 -0.010 0.000 0.270 382 N C -0.820 174.861 175.510 0.286 0.000 1.354 382 N CA -0.419 52.730 53.050 0.164 0.000 0.889 382 N CB 0.461 39.064 38.487 0.194 0.000 1.285 382 N HN 0.545 nan 8.380 nan 0.000 0.503 383 D N -1.288 119.258 120.400 0.244 0.000 2.411 383 D HA 0.264 4.898 4.640 -0.010 0.000 0.251 383 D C 1.172 177.638 176.300 0.276 0.000 1.201 383 D CA -0.555 53.619 54.000 0.290 0.000 0.996 383 D CB 0.503 41.482 40.800 0.299 0.000 1.101 383 D HN -0.019 nan 8.370 nan 0.000 0.504 384 G N -0.868 108.094 108.800 0.269 0.000 3.678 384 G HA2 0.133 4.087 3.960 -0.010 0.000 0.287 384 G HA3 0.133 4.087 3.960 -0.010 0.000 0.287 384 G C -1.094 173.957 174.900 0.252 0.000 1.280 384 G CA -0.676 44.553 45.100 0.215 0.000 1.118 384 G HN 0.364 nan 8.290 nan 0.000 0.563 385 W N 1.559 122.898 121.300 0.066 0.000 2.393 385 W HA 0.534 5.188 4.660 -0.010 0.000 0.315 385 W C -0.860 175.679 176.519 0.032 0.000 1.009 385 W CA -2.124 55.244 57.345 0.039 0.000 1.313 385 W CB 0.595 30.072 29.460 0.027 0.000 1.269 385 W HN -0.107 nan 8.180 nan 0.000 0.420 386 L N 6.631 128.081 121.223 0.378 0.000 2.395 386 L HA 0.182 4.516 4.340 -0.010 0.000 0.268 386 L C 0.897 177.841 176.870 0.124 0.000 1.223 386 L CA 0.221 55.169 54.840 0.180 0.000 1.093 386 L CB -0.122 42.023 42.059 0.143 0.000 1.349 386 L HN 0.228 nan 8.230 nan 0.000 0.427 387 T N -0.547 113.962 114.554 -0.075 0.000 2.949 387 T HA 0.391 4.735 4.350 -0.010 0.000 0.287 387 T C 0.922 175.543 174.700 -0.132 0.000 1.034 387 T CA -0.344 61.648 62.100 -0.180 0.000 1.018 387 T CB 1.879 70.397 68.868 -0.583 0.000 1.135 387 T HN 0.395 nan 8.240 nan 0.000 0.532 388 S N 0.502 116.135 115.700 -0.113 0.000 2.524 388 S HA 0.194 4.658 4.470 -0.010 0.000 0.222 388 S C -0.075 174.465 174.600 -0.101 0.000 1.040 388 S CA -0.287 57.864 58.200 -0.081 0.000 0.915 388 S CB 0.221 63.396 63.200 -0.042 0.000 0.831 388 S HN 0.807 nan 8.310 nan 0.000 0.492 389 D N 2.978 123.295 120.400 -0.138 0.000 2.313 389 D HA 0.231 4.865 4.640 -0.010 0.000 0.239 389 D C -1.438 174.752 176.300 -0.183 0.000 1.142 389 D CA -2.240 51.679 54.000 -0.136 0.000 0.847 389 D CB 1.340 42.066 40.800 -0.122 0.000 1.082 389 D HN -0.016 nan 8.370 nan 0.000 0.480 390 P HA -0.184 nan 4.420 nan 0.000 0.220 390 P C 0.732 177.941 177.300 -0.151 0.000 1.144 390 P CA 0.922 63.946 63.100 -0.127 0.000 0.800 390 P CB 0.275 31.930 31.700 -0.076 0.000 0.772 391 R N -0.022 120.381 120.500 -0.162 0.000 2.299 391 R HA 0.097 4.432 4.340 -0.010 0.000 0.197 391 R C 1.666 177.802 176.300 -0.274 0.000 0.971 391 R CA 0.400 56.390 56.100 -0.183 0.000 1.030 391 R CB -0.100 30.118 30.300 -0.136 0.000 0.932 391 R HN 0.280 nan 8.270 nan 0.000 0.477 392 K N 1.165 121.334 120.400 -0.384 0.000 2.504 392 K HA 0.060 4.374 4.320 -0.010 0.000 0.199 392 K C 0.057 176.048 176.600 -1.015 0.000 1.028 392 K CA 0.097 55.950 56.287 -0.723 0.000 1.164 392 K CB 0.330 32.309 32.500 -0.869 0.000 0.877 392 K HN 0.225 nan 8.250 nan 0.000 0.508 393 Q N -0.326 119.178 119.800 -0.492 0.000 2.354 393 Q HA 0.053 4.387 4.340 -0.010 0.000 0.244 393 Q C 0.917 176.847 176.000 -0.115 0.000 0.969 393 Q CA -0.583 55.049 55.803 -0.286 0.000 0.885 393 Q CB 1.248 29.910 28.738 -0.127 0.000 1.241 393 Q HN 0.179 nan 8.270 nan 0.000 0.461 394 c N 0.290 118.910 118.600 0.034 0.000 2.462 394 c HA -0.146 4.419 4.570 -0.010 0.000 0.278 394 c C 2.886 176.750 174.090 -0.378 0.000 1.253 394 c CA 1.084 57.355 56.329 -0.098 0.000 1.713 394 c CB -0.662 41.704 42.510 -0.239 0.000 2.049 394 c HN 0.999 nan 8.230 nan 0.000 0.477 395 S N 0.361 115.915 115.700 -0.244 0.000 2.374 395 S HA -0.206 4.258 4.470 -0.010 0.000 0.227 395 S C 1.858 176.514 174.600 0.092 0.000 1.037 395 S CA 1.639 59.854 58.200 0.025 0.000 1.024 395 S CB -0.238 63.106 63.200 0.240 0.000 0.861 395 S HN 0.657 nan 8.310 nan 0.000 0.456 396 K N 0.463 120.896 120.400 0.055 0.000 2.097 396 K HA -0.061 4.253 4.320 -0.010 0.000 0.206 396 K C 2.220 178.812 176.600 -0.013 0.000 1.049 396 K CA 1.465 57.766 56.287 0.024 0.000 0.933 396 K CB -0.104 32.355 32.500 -0.067 0.000 0.717 396 K HN 0.535 nan 8.250 nan 0.000 0.442 397 E N 0.763 120.941 120.200 -0.037 0.000 2.042 397 E HA -0.089 4.256 4.350 -0.010 0.000 0.189 397 E C 1.127 177.840 176.600 0.188 0.000 0.974 397 E CA 0.749 57.188 56.400 0.066 0.000 0.806 397 E CB 0.082 29.834 29.700 0.088 0.000 0.769 397 E HN 0.258 nan 8.360 nan 0.000 0.451 398 D N -0.381 120.048 120.400 0.049 0.000 2.336 398 D HA 0.076 4.711 4.640 -0.010 0.000 0.229 398 D C 1.056 177.436 176.300 0.134 0.000 1.061 398 D CA 0.833 54.879 54.000 0.075 0.000 0.875 398 D CB 1.053 41.819 40.800 -0.057 0.000 0.904 398 D HN 0.316 nan 8.370 nan 0.000 0.525 399 G N 0.256 109.156 108.800 0.167 0.000 3.355 399 G HA2 -0.190 3.765 3.960 -0.010 0.000 0.247 399 G HA3 -0.190 3.765 3.960 -0.010 0.000 0.247 399 G C 0.650 175.705 174.900 0.258 0.000 1.818 399 G CA -0.192 45.020 45.100 0.187 0.000 1.309 399 G HN 0.539 nan 8.290 nan 0.000 0.546 400 G N 0.415 109.380 108.800 0.275 0.000 2.543 400 G HA2 0.665 4.619 3.960 -0.010 0.000 0.267 400 G HA3 0.665 4.619 3.960 -0.010 0.000 0.267 400 G C 0.587 175.590 174.900 0.172 0.000 1.406 400 G CA 0.479 45.772 45.100 0.321 0.000 1.048 400 G HN 1.634 nan 8.290 nan 0.000 0.548 401 G N -1.239 107.436 108.800 -0.209 0.000 2.353 401 G HA2 0.493 4.447 3.960 -0.010 0.000 0.284 401 G HA3 0.493 4.447 3.960 -0.010 0.000 0.284 401 G C -0.971 173.276 174.900 -1.087 0.000 1.172 401 G CA -0.400 44.131 45.100 -0.948 0.000 0.854 401 G HN 0.498 nan 8.290 nan 0.000 0.485 402 W N 2.745 122.913 121.300 -1.887 0.000 2.937 402 W HA 0.297 4.951 4.660 -0.009 0.000 0.360 402 W C -1.225 174.410 176.519 -1.474 0.000 1.215 402 W CA -1.282 55.028 57.345 -1.725 0.000 1.183 402 W CB 1.213 29.704 29.460 -1.615 0.000 1.458 402 W HN 0.432 nan 8.180 nan 0.000 0.574 403 W N 4.227 124.726 121.300 -1.336 0.000 1.438 403 W HA 0.141 4.796 4.660 -0.008 0.000 0.455 403 W C -0.795 175.585 176.519 -0.232 0.000 0.656 403 W CA -0.291 56.669 57.345 -0.642 0.000 2.049 403 W CB -1.041 28.065 29.460 -0.590 0.000 1.683 403 W HN 0.052 nan 8.180 nan 0.000 0.228 404 Y N 1.757 122.142 120.300 0.143 0.000 2.442 404 Y HA -0.082 4.462 4.550 -0.010 0.000 0.330 404 Y C 1.349 177.405 175.900 0.260 0.000 1.129 404 Y CA 0.715 59.011 58.100 0.327 0.000 1.365 404 Y CB 0.306 38.914 38.460 0.246 0.000 1.233 404 Y HN 0.192 nan 8.280 nan 0.000 0.529 405 N N 2.178 121.124 118.700 0.409 0.000 2.395 405 N HA 0.130 4.864 4.740 -0.010 0.000 0.237 405 N C -0.285 175.332 175.510 0.179 0.000 1.063 405 N CA 0.507 53.680 53.050 0.205 0.000 1.187 405 N CB 0.387 38.898 38.487 0.039 0.000 1.551 405 N HN 0.649 nan 8.380 nan 0.000 0.621 406 R N -0.103 120.434 120.500 0.062 0.000 2.797 406 R HA 0.330 4.665 4.340 -0.010 0.000 0.230 406 R C -0.856 175.326 176.300 -0.195 0.000 1.591 406 R CA -0.215 55.839 56.100 -0.077 0.000 1.501 406 R CB -0.573 29.638 30.300 -0.148 0.000 1.524 406 R HN 0.416 nan 8.270 nan 0.000 0.711 407 c N 0.420 118.959 118.600 -0.102 0.000 2.553 407 c HA 0.382 4.946 4.570 -0.010 0.000 0.447 407 c C 0.232 174.570 174.090 0.413 0.000 1.351 407 c CA 0.156 56.568 56.329 0.139 0.000 2.354 407 c CB 0.316 42.901 42.510 0.127 0.000 2.905 407 c HN 0.800 nan 8.230 nan 0.000 0.554 408 H N -2.156 117.023 119.070 0.181 0.000 2.950 408 H HA 0.507 5.057 4.556 -0.010 0.000 0.307 408 H C -0.446 174.962 175.328 0.134 0.000 1.403 408 H CA 0.227 56.478 56.048 0.339 0.000 1.145 408 H CB 1.111 31.245 29.762 0.621 0.000 1.844 408 H HN -0.068 nan 8.280 nan 0.000 0.515 409 A N 0.569 123.544 122.820 0.257 0.000 2.312 409 A HA 0.686 5.001 4.320 -0.010 0.000 0.215 409 A C 0.450 178.060 177.584 0.044 0.000 1.256 409 A CA 0.596 52.614 52.037 -0.032 0.000 0.966 409 A CB 0.308 19.234 19.000 -0.123 0.000 1.053 409 A HN 1.072 nan 8.150 nan 0.000 0.510 410 A N -0.013 123.025 122.820 0.362 0.000 2.422 410 A HA 0.660 4.975 4.320 -0.010 0.000 0.302 410 A C -1.034 176.479 177.584 -0.118 0.000 1.041 410 A CA -0.491 51.564 52.037 0.030 0.000 0.708 410 A CB 0.849 19.630 19.000 -0.365 0.000 1.257 410 A HN 0.066 nan 8.150 nan 0.000 0.414 411 N N 2.349 120.882 118.700 -0.279 0.000 2.703 411 N HA 0.358 5.093 4.740 -0.010 0.000 0.283 411 N C -2.425 172.731 175.510 -0.590 0.000 1.851 411 N CA -1.801 50.824 53.050 -0.709 0.000 0.826 411 N CB 1.110 39.191 38.487 -0.677 0.000 1.239 411 N HN 0.196 nan 8.380 nan 0.000 0.495 412 P HA -0.072 nan 4.420 nan 0.000 0.217 412 P C -0.024 177.038 177.300 -0.396 0.000 1.148 412 P CA 1.196 64.029 63.100 -0.444 0.000 0.834 412 P CB 0.253 31.692 31.700 -0.435 0.000 0.783 413 N N -1.012 117.399 118.700 -0.481 0.000 2.376 413 N HA 0.162 4.896 4.740 -0.010 0.000 0.249 413 N C 0.812 176.240 175.510 -0.136 0.000 1.140 413 N CA 0.081 52.988 53.050 -0.239 0.000 0.870 413 N CB -0.105 38.417 38.487 0.058 0.000 1.124 413 N HN 0.053 nan 8.380 nan 0.000 0.505 414 G N -0.130 108.556 108.800 -0.190 0.000 2.535 414 G HA2 0.242 4.196 3.960 -0.010 0.000 0.282 414 G HA3 0.242 4.196 3.960 -0.010 0.000 0.282 414 G C 0.262 175.129 174.900 -0.056 0.000 1.350 414 G CA -0.563 44.489 45.100 -0.080 0.000 1.039 414 G HN 0.091 nan 8.290 nan 0.000 0.509 415 R N -0.967 119.499 120.500 -0.057 0.000 2.543 415 R HA 0.046 4.380 4.340 -0.010 0.000 0.277 415 R C -1.128 175.060 176.300 -0.187 0.000 1.074 415 R CA -0.296 55.721 56.100 -0.139 0.000 1.076 415 R CB 0.784 30.909 30.300 -0.292 0.000 0.993 415 R HN 0.508 nan 8.270 nan 0.000 0.459 416 Y N 2.849 123.011 120.300 -0.231 0.000 2.600 416 Y HA 0.107 4.651 4.550 -0.011 0.000 0.351 416 Y C -0.717 175.099 175.900 -0.140 0.000 1.042 416 Y CA -0.290 57.738 58.100 -0.120 0.000 1.333 416 Y CB 0.006 38.464 38.460 -0.004 0.000 1.172 416 Y HN 0.381 nan 8.280 nan 0.000 0.517 417 Y N 4.986 125.112 120.300 -0.290 0.000 2.365 417 Y HA 0.021 4.565 4.550 -0.011 0.000 0.340 417 Y C 0.235 175.927 175.900 -0.346 0.000 1.016 417 Y CA -0.503 57.441 58.100 -0.260 0.000 1.196 417 Y CB 0.415 38.631 38.460 -0.407 0.000 1.167 417 Y HN 0.595 nan 8.280 nan 0.000 0.509 418 W N 4.331 125.525 121.300 -0.176 0.000 2.253 418 W HA 0.322 4.978 4.660 -0.008 0.000 0.322 418 W C 0.738 176.734 176.519 -0.872 0.000 1.342 418 W CA 1.190 58.266 57.345 -0.449 0.000 1.218 418 W CB 0.893 30.273 29.460 -0.132 0.000 1.205 418 W HN 0.858 nan 8.180 nan 0.000 0.551 419 G N 2.763 110.236 108.800 -2.211 0.000 2.254 419 G HA2 -0.170 3.784 3.960 -0.010 0.000 0.225 419 G HA3 -0.170 3.784 3.960 -0.010 0.000 0.225 419 G C 0.912 174.927 174.900 -1.476 0.000 1.003 419 G CA 0.644 44.876 45.100 -1.447 0.000 0.622 419 G HN 1.753 nan 8.290 nan 0.000 0.507 420 G N -0.204 107.680 108.800 -1.526 0.000 5.219 420 G HA2 -0.235 3.719 3.960 -0.010 0.000 0.267 420 G HA3 -0.235 3.719 3.960 -0.010 0.000 0.267 420 G C 0.381 175.016 174.900 -0.442 0.000 1.495 420 G CA 0.800 45.282 45.100 -1.030 0.000 0.988 420 G HN 1.397 nan 8.290 nan 0.000 0.707 421 Q N 1.543 121.252 119.800 -0.152 0.000 2.286 421 Q HA 0.460 4.795 4.340 -0.010 0.000 0.290 421 Q C -0.135 175.903 176.000 0.063 0.000 1.049 421 Q CA 1.105 56.957 55.803 0.082 0.000 0.923 421 Q CB 0.675 29.445 28.738 0.054 0.000 1.183 421 Q HN 1.097 nan 8.270 nan 0.000 0.383 422 Y N -2.047 118.178 120.300 -0.125 0.000 2.656 422 Y HA 0.673 5.216 4.550 -0.010 0.000 0.334 422 Y C -1.052 174.768 175.900 -0.132 0.000 1.179 422 Y CA -1.205 56.739 58.100 -0.260 0.000 1.050 422 Y CB 0.968 38.986 38.460 -0.737 0.000 1.308 422 Y HN 0.535 nan 8.280 nan 0.000 0.456 423 T N -1.609 112.693 114.554 -0.421 0.000 2.883 423 T HA 0.227 4.572 4.350 -0.010 0.000 0.301 423 T C 0.415 174.679 174.700 -0.727 0.000 1.158 423 T CA -0.449 61.191 62.100 -0.766 0.000 1.007 423 T CB 1.119 69.617 68.868 -0.618 0.000 1.186 423 T HN 1.393 nan 8.240 nan 0.000 0.499 424 W N 2.176 122.787 121.300 -1.148 0.000 2.303 424 W HA -0.240 4.416 4.660 -0.007 0.000 0.287 424 W C 0.273 176.695 176.519 -0.161 0.000 1.213 424 W CA 2.164 59.187 57.345 -0.537 0.000 1.203 424 W CB -1.364 27.784 29.460 -0.521 0.000 1.136 424 W HN 0.818 nan 8.180 nan 0.000 0.547 425 D N -0.031 119.490 120.400 -1.465 0.000 2.347 425 D HA -0.096 4.538 4.640 -0.010 0.000 0.215 425 D C 1.998 178.006 176.300 -0.488 0.000 0.976 425 D CA 1.043 54.298 54.000 -1.242 0.000 0.884 425 D CB -0.821 39.192 40.800 -1.312 0.000 0.915 425 D HN 0.238 nan 8.370 nan 0.000 0.526 426 M N 0.253 119.684 119.600 -0.281 0.000 2.552 426 M HA 0.259 4.733 4.480 -0.010 0.000 0.264 426 M C 0.909 177.288 176.300 0.131 0.000 1.159 426 M CA 0.064 55.342 55.300 -0.037 0.000 1.176 426 M CB 0.271 32.898 32.600 0.045 0.000 1.327 426 M HN -0.006 nan 8.290 nan 0.000 0.481 427 A N 1.575 124.531 122.820 0.225 0.000 2.548 427 A HA -0.045 4.269 4.320 -0.010 0.000 0.247 427 A C 1.232 178.924 177.584 0.180 0.000 1.067 427 A CA 0.255 52.508 52.037 0.361 0.000 0.757 427 A CB -0.004 19.322 19.000 0.544 0.000 0.996 427 A HN 0.476 nan 8.150 nan 0.000 0.504 428 K N 1.146 121.590 120.400 0.074 0.000 2.173 428 K HA -0.210 4.105 4.320 -0.010 0.000 0.207 428 K C 0.417 176.838 176.600 -0.299 0.000 1.046 428 K CA 2.086 58.265 56.287 -0.180 0.000 0.929 428 K CB -0.125 32.163 32.500 -0.354 0.000 0.720 428 K HN 0.889 nan 8.250 nan 0.000 0.453 429 H N -2.484 116.701 119.070 0.190 0.000 2.916 429 H HA 0.200 4.751 4.556 -0.009 0.000 0.262 429 H C 1.056 176.536 175.328 0.254 0.000 1.178 429 H CA 0.493 56.653 56.048 0.187 0.000 1.090 429 H CB 1.437 31.292 29.762 0.156 0.000 1.657 429 H HN 0.468 nan 8.280 nan 0.000 0.601 430 G N 1.472 110.514 108.800 0.404 0.000 2.304 430 G HA2 -0.385 3.570 3.960 -0.010 0.000 0.252 430 G HA3 -0.385 3.570 3.960 -0.010 0.000 0.252 430 G C 1.083 176.328 174.900 0.575 0.000 1.014 430 G CA 0.848 46.247 45.100 0.498 0.000 0.619 430 G HN 0.606 nan 8.290 nan 0.000 0.525 431 T N 0.142 114.977 114.554 0.468 0.000 2.701 431 T HA 0.406 4.750 4.350 -0.010 0.000 0.303 431 T C 0.419 175.346 174.700 0.379 0.000 1.030 431 T CA 0.698 63.028 62.100 0.384 0.000 1.010 431 T CB 1.014 70.065 68.868 0.305 0.000 1.007 431 T HN 0.626 nan 8.240 nan 0.000 0.532 432 D N 0.541 121.000 120.400 0.098 0.000 2.767 432 D HA 0.183 4.817 4.640 -0.010 0.000 0.241 432 D C -0.038 176.379 176.300 0.195 0.000 1.187 432 D CA -0.678 53.213 54.000 -0.181 0.000 0.999 432 D CB -0.503 39.851 40.800 -0.744 0.000 1.042 432 D HN 0.677 nan 8.370 nan 0.000 0.510 433 D N 0.334 120.923 120.400 0.315 0.000 2.289 433 D HA 0.396 5.030 4.640 -0.010 0.000 0.266 433 D C 1.044 177.467 176.300 0.205 0.000 1.243 433 D CA -0.027 54.111 54.000 0.231 0.000 1.019 433 D CB -0.212 40.737 40.800 0.248 0.000 1.126 433 D HN 0.451 nan 8.370 nan 0.000 0.541 434 G N -2.634 106.225 108.800 0.099 0.000 2.767 434 G HA2 -0.053 3.901 3.960 -0.010 0.000 0.686 434 G HA3 -0.053 3.901 3.960 -0.010 0.000 0.686 434 G C -0.241 174.653 174.900 -0.010 0.000 1.213 434 G CA -0.455 44.657 45.100 0.020 0.000 0.803 434 G HN 0.886 nan 8.290 nan 0.000 0.603 435 V N 1.942 121.833 119.914 -0.040 0.000 2.516 435 V HA 0.155 4.269 4.120 -0.010 0.000 0.240 435 V C 1.289 177.432 176.094 0.082 0.000 1.084 435 V CA 0.370 62.653 62.300 -0.028 0.000 1.254 435 V CB -0.519 31.284 31.823 -0.034 0.000 1.224 435 V HN 0.714 nan 8.190 nan 0.000 0.480 436 V N 3.932 123.907 119.914 0.102 0.000 2.612 436 V HA 0.448 4.562 4.120 -0.010 0.000 0.301 436 V C -0.054 176.238 176.094 0.330 0.000 1.046 436 V CA -0.617 61.823 62.300 0.234 0.000 0.946 436 V CB 2.237 34.212 31.823 0.253 0.000 1.003 436 V HN 0.917 nan 8.190 nan 0.000 0.459 437 W N 5.915 127.330 121.300 0.193 0.000 1.851 437 W HA 0.274 4.928 4.660 -0.010 0.000 0.303 437 W C 0.469 177.119 176.519 0.218 0.000 0.969 437 W CA -0.628 56.840 57.345 0.206 0.000 1.537 437 W CB 1.206 30.802 29.460 0.228 0.000 1.682 437 W HN 0.648 nan 8.180 nan 0.000 0.367 438 M N 1.155 120.784 119.600 0.048 0.000 2.124 438 M HA -0.372 4.102 4.480 -0.010 0.000 0.253 438 M C 1.633 177.969 176.300 0.060 0.000 1.077 438 M CA 2.313 57.620 55.300 0.012 0.000 1.085 438 M CB -0.568 31.972 32.600 -0.101 0.000 1.320 438 M HN 0.261 nan 8.290 nan 0.000 0.404 439 N N -1.487 117.206 118.700 -0.012 0.000 2.503 439 N HA -0.211 4.524 4.740 -0.010 0.000 0.189 439 N C 1.244 176.978 175.510 0.374 0.000 1.048 439 N CA 1.236 54.361 53.050 0.125 0.000 0.905 439 N CB -0.049 38.478 38.487 0.066 0.000 0.951 439 N HN 0.531 nan 8.380 nan 0.000 0.446 440 W N 0.612 122.083 121.300 0.285 0.000 2.952 440 W HA 0.246 4.901 4.660 -0.010 0.000 0.251 440 W C 1.242 177.827 176.519 0.109 0.000 1.144 440 W CA 0.575 58.060 57.345 0.233 0.000 1.551 440 W CB 0.434 30.078 29.460 0.307 0.000 0.978 440 W HN -0.345 nan 8.180 nan 0.000 0.648 441 K N 0.330 120.729 120.400 -0.002 0.000 2.483 441 K HA 0.391 4.706 4.320 -0.010 0.000 0.206 441 K C 0.440 176.990 176.600 -0.083 0.000 1.086 441 K CA 0.707 56.808 56.287 -0.310 0.000 1.052 441 K CB 1.200 33.392 32.500 -0.514 0.000 0.904 441 K HN 0.187 nan 8.250 nan 0.000 0.557 442 G N 0.998 109.812 108.800 0.024 0.000 2.627 442 G HA2 -0.264 3.690 3.960 -0.010 0.000 0.214 442 G HA3 -0.264 3.690 3.960 -0.010 0.000 0.214 442 G C 0.293 175.196 174.900 0.006 0.000 1.331 442 G CA 0.025 45.135 45.100 0.016 0.000 0.891 442 G HN 0.019 nan 8.290 nan 0.000 0.539 443 S N -1.326 114.303 115.700 -0.118 0.000 2.503 443 S HA 0.182 4.646 4.470 -0.010 0.000 0.217 443 S C 0.729 174.948 174.600 -0.635 0.000 0.999 443 S CA 1.185 59.157 58.200 -0.380 0.000 0.914 443 S CB -0.070 62.773 63.200 -0.594 0.000 0.782 443 S HN 0.554 nan 8.310 nan 0.000 0.520 444 W N 1.180 122.465 121.300 -0.026 0.000 2.410 444 W HA 0.472 5.126 4.660 -0.010 0.000 0.400 444 W C -0.600 175.954 176.519 0.057 0.000 0.777 444 W CA -0.843 56.296 57.345 -0.342 0.000 2.632 444 W CB -0.048 29.104 29.460 -0.514 0.000 1.504 444 W HN 0.181 nan 8.180 nan 0.000 0.757 445 Y N 0.812 121.314 120.300 0.336 0.000 2.354 445 Y HA 0.476 5.020 4.550 -0.009 0.000 0.330 445 Y C -0.301 175.798 175.900 0.332 0.000 1.011 445 Y CA -0.948 57.340 58.100 0.313 0.000 1.099 445 Y CB 1.712 40.253 38.460 0.135 0.000 1.179 445 Y HN -0.223 nan 8.280 nan 0.000 0.442 446 S N 7.644 123.311 115.700 -0.055 0.000 2.420 446 S HA 0.447 4.911 4.470 -0.010 0.000 0.313 446 S C -0.133 174.390 174.600 -0.129 0.000 1.079 446 S CA -0.917 57.238 58.200 -0.075 0.000 1.104 446 S CB -0.017 63.107 63.200 -0.128 0.000 0.969 446 S HN 0.641 nan 8.310 nan 0.000 0.471 447 M N 3.564 123.167 119.600 0.004 0.000 2.231 447 M HA 0.107 4.581 4.480 -0.010 0.000 0.299 447 M C 1.581 177.705 176.300 -0.293 0.000 1.076 447 M CA 0.531 55.830 55.300 -0.002 0.000 1.152 447 M CB -0.262 32.398 32.600 0.100 0.000 1.414 447 M HN 0.767 nan 8.290 nan 0.000 0.439 448 R N 0.342 120.463 120.500 -0.632 0.000 2.175 448 R HA 0.137 4.471 4.340 -0.010 0.000 0.202 448 R C -0.034 176.038 176.300 -0.379 0.000 1.018 448 R CA 0.797 56.233 56.100 -1.108 0.000 1.029 448 R CB 0.690 29.917 30.300 -1.787 0.000 0.959 448 R HN 0.553 nan 8.270 nan 0.000 0.480 449 K N 0.695 120.941 120.400 -0.258 0.000 2.427 449 K HA 0.329 4.643 4.320 -0.010 0.000 0.252 449 K C -1.620 174.905 176.600 -0.125 0.000 0.931 449 K CA -0.861 55.330 56.287 -0.160 0.000 0.793 449 K CB 2.204 34.596 32.500 -0.181 0.000 1.211 449 K HN -0.100 nan 8.250 nan 0.000 0.426 450 M N 1.839 121.369 119.600 -0.116 0.000 2.255 450 M HA 0.261 4.735 4.480 -0.010 0.000 0.275 450 M C -1.832 174.388 176.300 -0.132 0.000 1.050 450 M CA -0.183 55.040 55.300 -0.127 0.000 0.978 450 M CB 1.885 34.431 32.600 -0.089 0.000 1.761 450 M HN 0.554 nan 8.290 nan 0.000 0.479 451 S N 4.563 120.170 115.700 -0.155 0.000 2.588 451 S HA 0.938 5.402 4.470 -0.010 0.000 0.275 451 S C -1.058 173.463 174.600 -0.131 0.000 1.130 451 S CA -0.971 57.145 58.200 -0.139 0.000 0.855 451 S CB 1.843 64.945 63.200 -0.164 0.000 1.116 451 S HN 0.791 nan 8.310 nan 0.000 0.472 452 M N 2.319 121.867 119.600 -0.088 0.000 2.259 452 M HA 0.512 4.986 4.480 -0.010 0.000 0.304 452 M C -1.002 175.261 176.300 -0.063 0.000 1.019 452 M CA -0.456 54.806 55.300 -0.063 0.000 0.922 452 M CB 2.384 35.018 32.600 0.057 0.000 1.600 452 M HN 0.856 nan 8.290 nan 0.000 0.433 453 K N 3.941 124.301 120.400 -0.068 0.000 2.477 453 K HA 0.905 5.219 4.320 -0.010 0.000 0.255 453 K C -1.175 175.593 176.600 0.279 0.000 0.952 453 K CA -0.941 55.394 56.287 0.080 0.000 0.826 453 K CB 2.667 35.194 32.500 0.045 0.000 1.331 453 K HN 0.805 nan 8.250 nan 0.000 0.437 454 I N -2.235 118.585 120.570 0.417 0.000 3.108 454 I HA 0.708 4.873 4.170 -0.010 0.000 0.312 454 I C -1.041 175.252 176.117 0.292 0.000 1.095 454 I CA -1.203 60.359 61.300 0.437 0.000 1.000 454 I CB 2.541 40.730 38.000 0.315 0.000 1.229 454 I HN 0.811 nan 8.210 nan 0.000 0.454 455 R N 2.598 123.130 120.500 0.053 0.000 2.664 455 R HA 0.467 4.801 4.340 -0.010 0.000 0.260 455 R C -3.119 173.060 176.300 -0.202 0.000 1.062 455 R CA -1.254 54.702 56.100 -0.240 0.000 0.902 455 R CB 2.569 32.373 30.300 -0.827 0.000 1.258 455 R HN 0.411 nan 8.270 nan 0.000 0.465 456 P HA 0.025 nan 4.420 nan 0.000 0.266 456 P C -1.188 175.766 177.300 -0.576 0.000 1.195 456 P CA 0.063 62.935 63.100 -0.381 0.000 0.768 456 P CB 0.218 31.646 31.700 -0.453 0.000 0.838 457 F N 4.448 124.059 119.950 -0.565 0.000 2.411 457 F HA 0.459 4.981 4.527 -0.009 0.000 0.350 457 F C -0.582 174.896 175.800 -0.536 0.000 1.114 457 F CA -0.388 57.341 58.000 -0.452 0.000 1.135 457 F CB -0.029 38.874 39.000 -0.162 0.000 1.120 457 F HN 0.167 nan 8.300 nan 0.000 0.495 458 F N 0.000 119.533 119.950 -0.695 0.000 2.286 458 F HA 0.000 4.521 4.527 -0.009 0.000 0.279 458 F CA 0.000 57.655 58.000 -0.575 0.000 1.383 458 F CB 0.000 38.801 39.000 -0.332 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574