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 1fzb_1_B DATA FIRST_RESID 148 DATA SEQUENCE KHQLYIDETV NSNIPTNLRV LRSILENLRS KIQKLESDVS AQMEYCRTPC DATA SEQUENCE TVScNIPVVS GKEcEEIIRK GGETSEMYLI QPDSSVKPYR VYcDMNTENG DATA SEQUENCE GWTVIQNRQD GSVDFGRKWD PYKQGFGNVA TNTDGKNYcG LPGEYWLGND DATA SEQUENCE KISQLTRMGP TELLIEMEDW KGDKVKAHYG GFTVQNEANK YQISVNKYRG DATA SEQUENCE TAGNALMDGA SQLMGENRTM TIHNGMFFST YDRDNDGWLT SDPRKQcSKE DATA SEQUENCE DGGGWWYNRc HAANPNGRYY WGGQYTWDMA KHGTDDGVVW MNWKGSWYSM DATA SEQUENCE RKMSMKIRPF FP 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 148 K HA 0.000 nan 4.320 nan 0.000 0.191 148 K C 0.000 176.649 176.600 0.082 0.000 0.988 148 K CA 0.000 56.313 56.287 0.044 0.000 0.838 148 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 149 H N 2.798 121.818 119.070 -0.082 0.000 3.645 149 H HA -0.098 4.459 4.556 0.002 0.000 0.200 149 H C -0.604 174.602 175.328 -0.204 0.000 0.886 149 H CA 0.456 56.436 56.048 -0.112 0.000 1.359 149 H CB -0.417 29.285 29.762 -0.101 0.000 1.576 149 H HN 0.357 nan 8.280 nan 0.000 0.597 150 Q N 1.082 120.815 119.800 -0.113 0.000 2.438 150 Q HA -0.209 4.135 4.340 0.007 0.000 0.356 150 Q C 0.754 176.549 176.000 -0.342 0.000 1.438 150 Q CA 0.154 55.796 55.803 -0.269 0.000 0.973 150 Q CB -1.340 27.060 28.738 -0.564 0.000 1.151 150 Q HN 0.727 nan 8.270 nan 0.000 0.328 151 L N 0.672 121.837 121.223 -0.096 0.000 2.349 151 L HA -0.127 4.218 4.340 0.007 0.000 0.220 151 L C 0.131 177.046 176.870 0.075 0.000 1.130 151 L CA 0.417 55.239 54.840 -0.030 0.000 0.791 151 L CB -0.223 41.846 42.059 0.017 0.000 0.918 151 L HN 0.738 nan 8.230 nan 0.000 0.444 152 Y N -0.196 120.114 120.300 0.016 0.000 2.982 152 Y HA -0.215 4.338 4.550 0.005 0.000 0.192 152 Y C 0.651 176.556 175.900 0.009 0.000 1.397 152 Y CA -0.289 57.818 58.100 0.011 0.000 0.844 152 Y CB -1.791 36.676 38.460 0.012 0.000 1.290 152 Y HN 0.092 nan 8.280 nan 0.000 0.408 153 I N 1.443 122.107 120.570 0.157 0.000 2.967 153 I HA 0.013 4.188 4.170 0.007 0.000 0.284 153 I C 0.822 176.970 176.117 0.051 0.000 1.145 153 I CA 0.020 61.370 61.300 0.084 0.000 1.704 153 I CB -0.682 37.354 38.000 0.059 0.000 1.385 153 I HN 0.219 nan 8.210 nan 0.000 0.673 154 D N 1.364 121.789 120.400 0.042 0.000 2.344 154 D HA -0.058 4.587 4.640 0.007 0.000 0.242 154 D C 1.678 177.984 176.300 0.009 0.000 1.159 154 D CA 0.250 54.252 54.000 0.002 0.000 0.859 154 D CB 0.240 41.017 40.800 -0.038 0.000 0.925 154 D HN 0.546 nan 8.370 nan 0.000 0.510 155 E N -1.610 118.603 120.200 0.021 0.000 2.447 155 E HA -0.016 4.339 4.350 0.007 0.000 0.195 155 E C 1.266 177.874 176.600 0.012 0.000 1.028 155 E CA 0.548 56.959 56.400 0.018 0.000 0.876 155 E CB -0.101 29.614 29.700 0.024 0.000 0.885 155 E HN -0.069 nan 8.360 nan 0.000 0.500 156 T N 0.167 114.728 114.554 0.012 0.000 2.985 156 T HA -0.021 4.334 4.350 0.007 0.000 0.266 156 T C 1.779 176.481 174.700 0.003 0.000 1.076 156 T CA 0.866 62.971 62.100 0.008 0.000 1.135 156 T CB -0.082 68.792 68.868 0.010 0.000 0.890 156 T HN 0.038 nan 8.240 nan 0.000 0.480 157 V N 2.777 122.692 119.914 0.000 0.000 2.720 157 V HA -0.113 4.012 4.120 0.007 0.000 0.256 157 V C 1.903 177.995 176.094 -0.003 0.000 1.082 157 V CA 1.157 63.455 62.300 -0.005 0.000 1.101 157 V CB -0.543 31.274 31.823 -0.012 0.000 0.693 157 V HN 0.523 nan 8.190 nan 0.000 0.479 158 N N -0.312 118.388 118.700 0.000 0.000 2.449 158 N HA 0.023 4.767 4.740 0.007 0.000 0.191 158 N C 1.280 176.791 175.510 0.001 0.000 1.161 158 N CA 0.712 53.763 53.050 0.001 0.000 0.863 158 N CB 0.741 39.230 38.487 0.003 0.000 0.980 158 N HN 0.443 nan 8.380 nan 0.000 0.458 159 S N -0.885 114.815 115.700 0.001 0.000 2.692 159 S HA 0.076 4.550 4.470 0.007 0.000 0.269 159 S C 1.426 176.025 174.600 -0.001 0.000 1.080 159 S CA -0.475 57.725 58.200 0.001 0.000 1.058 159 S CB 0.424 63.626 63.200 0.002 0.000 0.982 159 S HN 0.246 nan 8.310 nan 0.000 0.534 160 N N 2.295 120.994 118.700 -0.002 0.000 2.083 160 N HA 0.064 4.809 4.740 0.007 0.000 0.190 160 N C 1.583 177.091 175.510 -0.004 0.000 1.047 160 N CA 1.324 54.373 53.050 -0.003 0.000 0.845 160 N CB -0.150 38.334 38.487 -0.004 0.000 1.025 160 N HN 0.069 nan 8.380 nan 0.000 0.428 161 I N 1.338 121.905 120.570 -0.005 0.000 2.163 161 I HA -0.158 4.016 4.170 0.007 0.000 0.243 161 I C -0.734 175.381 176.117 -0.004 0.000 1.085 161 I CA 1.453 62.749 61.300 -0.006 0.000 1.347 161 I CB -2.373 35.624 38.000 -0.007 0.000 1.044 161 I HN 0.176 nan 8.210 nan 0.000 0.408 162 P HA -0.171 nan 4.420 nan 0.000 0.214 162 P C 1.880 179.178 177.300 -0.003 0.000 1.163 162 P CA 2.755 65.853 63.100 -0.003 0.000 0.889 162 P CB -0.246 31.453 31.700 -0.002 0.000 0.790 163 T N -2.249 112.304 114.554 -0.003 0.000 2.737 163 T HA -0.172 4.182 4.350 0.007 0.000 0.265 163 T C 1.454 176.152 174.700 -0.003 0.000 1.038 163 T CA 1.454 63.552 62.100 -0.003 0.000 1.144 163 T CB -1.742 67.124 68.868 -0.002 0.000 0.866 163 T HN 0.279 nan 8.240 nan 0.000 0.434 164 N N 0.651 119.349 118.700 -0.004 0.000 2.627 164 N HA 0.012 4.756 4.740 0.007 0.000 0.196 164 N C 1.082 176.589 175.510 -0.004 0.000 1.268 164 N CA 0.176 53.224 53.050 -0.004 0.000 0.904 164 N CB -0.049 38.435 38.487 -0.004 0.000 1.016 164 N HN 0.307 nan 8.380 nan 0.000 0.448 165 L N 0.036 121.256 121.223 -0.004 0.000 2.948 165 L HA 0.232 4.576 4.340 0.007 0.000 0.259 165 L C 2.268 179.136 176.870 -0.004 0.000 1.136 165 L CA 0.083 54.920 54.840 -0.004 0.000 0.959 165 L CB -0.146 41.911 42.059 -0.004 0.000 1.370 165 L HN 0.012 nan 8.230 nan 0.000 0.552 166 R N -0.185 120.313 120.500 -0.003 0.000 2.115 166 R HA -0.117 4.228 4.340 0.007 0.000 0.230 166 R C 1.864 178.162 176.300 -0.004 0.000 1.111 166 R CA 1.941 58.039 56.100 -0.004 0.000 0.976 166 R CB 0.038 30.336 30.300 -0.003 0.000 0.870 166 R HN 0.328 nan 8.270 nan 0.000 0.445 167 V N -1.442 118.469 119.914 -0.004 0.000 2.331 167 V HA -0.086 4.038 4.120 0.007 0.000 0.242 167 V C 2.233 178.325 176.094 -0.004 0.000 1.034 167 V CA 1.143 63.440 62.300 -0.004 0.000 1.027 167 V CB -0.980 30.840 31.823 -0.004 0.000 0.667 167 V HN 0.244 nan 8.190 nan 0.000 0.457 168 L N 0.080 121.300 121.223 -0.004 0.000 2.270 168 L HA -0.199 4.145 4.340 0.007 0.000 0.217 168 L C 2.826 179.694 176.870 -0.004 0.000 1.107 168 L CA 2.133 56.971 54.840 -0.003 0.000 0.772 168 L CB -0.258 41.799 42.059 -0.003 0.000 0.902 168 L HN 0.393 nan 8.230 nan 0.000 0.439 169 R N -0.984 119.513 120.500 -0.004 0.000 2.055 169 R HA -0.117 4.227 4.340 0.007 0.000 0.221 169 R C 2.607 178.904 176.300 -0.005 0.000 1.154 169 R CA 1.212 57.309 56.100 -0.004 0.000 0.975 169 R CB -0.333 29.965 30.300 -0.004 0.000 0.869 169 R HN 0.507 nan 8.270 nan 0.000 0.437 170 S N 1.472 117.169 115.700 -0.005 0.000 2.413 170 S HA -0.235 4.240 4.470 0.007 0.000 0.237 170 S C 2.056 176.652 174.600 -0.007 0.000 1.044 170 S CA 1.789 59.985 58.200 -0.006 0.000 1.024 170 S CB -0.899 62.297 63.200 -0.006 0.000 0.829 170 S HN 0.619 nan 8.310 nan 0.000 0.475 171 I N -1.632 118.934 120.570 -0.007 0.000 2.429 171 I HA 0.215 4.390 4.170 0.007 0.000 0.247 171 I C 2.280 178.392 176.117 -0.008 0.000 1.099 171 I CA 0.540 61.836 61.300 -0.008 0.000 1.422 171 I CB -0.503 37.492 38.000 -0.008 0.000 1.112 171 I HN 0.239 nan 8.210 nan 0.000 0.430 172 L N 1.513 122.732 121.223 -0.006 0.000 2.353 172 L HA -0.083 4.261 4.340 0.007 0.000 0.220 172 L C 2.206 179.072 176.870 -0.006 0.000 1.133 172 L CA 1.741 56.578 54.840 -0.005 0.000 0.798 172 L CB -0.776 41.281 42.059 -0.004 0.000 0.922 172 L HN 0.331 nan 8.230 nan 0.000 0.445 173 E N -1.645 118.551 120.200 -0.007 0.000 2.251 173 E HA -0.077 4.278 4.350 0.007 0.000 0.194 173 E C 1.570 178.165 176.600 -0.009 0.000 0.964 173 E CA 0.536 56.931 56.400 -0.007 0.000 0.868 173 E CB -0.009 29.687 29.700 -0.007 0.000 0.828 173 E HN 0.616 nan 8.360 nan 0.000 0.481 174 N N 0.844 119.538 118.700 -0.009 0.000 2.309 174 N HA -0.079 4.665 4.740 0.007 0.000 0.182 174 N C 1.821 177.324 175.510 -0.012 0.000 1.018 174 N CA 0.346 53.389 53.050 -0.011 0.000 0.876 174 N CB 0.182 38.662 38.487 -0.012 0.000 0.972 174 N HN 0.058 nan 8.380 nan 0.000 0.434 175 L N 0.003 121.219 121.223 -0.011 0.000 2.209 175 L HA 0.011 4.356 4.340 0.007 0.000 0.207 175 L C 2.599 179.463 176.870 -0.011 0.000 1.094 175 L CA 0.384 55.216 54.840 -0.012 0.000 0.790 175 L CB -0.417 41.636 42.059 -0.010 0.000 0.932 175 L HN 0.186 nan 8.230 nan 0.000 0.447 176 R N 0.852 121.346 120.500 -0.010 0.000 2.120 176 R HA -0.141 4.203 4.340 0.007 0.000 0.234 176 R C 2.407 178.700 176.300 -0.011 0.000 1.123 176 R CA 1.912 58.006 56.100 -0.009 0.000 0.975 176 R CB -0.167 30.128 30.300 -0.008 0.000 0.866 176 R HN 0.491 nan 8.270 nan 0.000 0.446 177 S N -0.040 115.654 115.700 -0.011 0.000 2.377 177 S HA -0.032 4.443 4.470 0.007 0.000 0.223 177 S C 1.857 176.449 174.600 -0.014 0.000 1.030 177 S CA 0.574 58.766 58.200 -0.012 0.000 0.970 177 S CB -0.081 63.112 63.200 -0.012 0.000 0.830 177 S HN 0.254 nan 8.310 nan 0.000 0.473 178 K N 1.095 121.487 120.400 -0.015 0.000 2.152 178 K HA 0.053 4.377 4.320 0.007 0.000 0.206 178 K C 1.995 178.584 176.600 -0.018 0.000 1.048 178 K CA 1.580 57.856 56.287 -0.017 0.000 0.933 178 K CB -0.511 31.979 32.500 -0.018 0.000 0.721 178 K HN 0.458 nan 8.250 nan 0.000 0.447 179 I N 0.741 121.301 120.570 -0.016 0.000 2.179 179 I HA -0.306 3.869 4.170 0.007 0.000 0.242 179 I C 2.605 178.711 176.117 -0.018 0.000 1.088 179 I CA 1.130 62.420 61.300 -0.016 0.000 1.357 179 I CB -0.287 37.705 38.000 -0.014 0.000 1.051 179 I HN 0.152 nan 8.210 nan 0.000 0.409 180 Q N 1.485 121.275 119.800 -0.017 0.000 2.135 180 Q HA -0.266 4.078 4.340 0.007 0.000 0.204 180 Q C 1.984 177.971 176.000 -0.022 0.000 0.981 180 Q CA 1.943 57.735 55.803 -0.019 0.000 0.856 180 Q CB -0.224 28.504 28.738 -0.016 0.000 0.902 180 Q HN 0.294 nan 8.270 nan 0.000 0.425 181 K N -0.238 120.150 120.400 -0.021 0.000 2.002 181 K HA -0.091 4.233 4.320 0.007 0.000 0.209 181 K C 1.876 178.460 176.600 -0.027 0.000 1.048 181 K CA 1.551 57.824 56.287 -0.023 0.000 0.930 181 K CB -0.508 31.980 32.500 -0.021 0.000 0.714 181 K HN 0.324 nan 8.250 nan 0.000 0.438 182 L N 0.439 121.646 121.223 -0.026 0.000 2.083 182 L HA -0.152 4.192 4.340 0.007 0.000 0.209 182 L C 2.594 179.445 176.870 -0.033 0.000 1.083 182 L CA 1.641 56.464 54.840 -0.028 0.000 0.752 182 L CB -0.536 41.508 42.059 -0.025 0.000 0.899 182 L HN 0.396 nan 8.230 nan 0.000 0.433 183 E N -0.153 120.029 120.200 -0.030 0.000 2.058 183 E HA -0.251 4.104 4.350 0.007 0.000 0.194 183 E C 2.393 178.967 176.600 -0.043 0.000 0.997 183 E CA 1.605 57.985 56.400 -0.033 0.000 0.801 183 E CB 0.012 29.695 29.700 -0.028 0.000 0.746 183 E HN 0.305 nan 8.360 nan 0.000 0.450 184 S N 0.343 116.019 115.700 -0.041 0.000 2.343 184 S HA -0.208 4.266 4.470 0.007 0.000 0.219 184 S C 1.508 176.069 174.600 -0.066 0.000 1.033 184 S CA 1.823 59.993 58.200 -0.050 0.000 1.014 184 S CB -0.462 62.714 63.200 -0.039 0.000 0.915 184 S HN 0.253 nan 8.310 nan 0.000 0.435 185 D N 0.639 121.007 120.400 -0.053 0.000 2.149 185 D HA -0.105 4.539 4.640 0.007 0.000 0.194 185 D C 2.015 178.268 176.300 -0.078 0.000 1.001 185 D CA 1.359 55.325 54.000 -0.056 0.000 0.849 185 D CB -0.647 40.131 40.800 -0.036 0.000 0.939 185 D HN 0.325 nan 8.370 nan 0.000 0.449 186 V N 0.260 120.133 119.914 -0.069 0.000 2.307 186 V HA -0.204 3.920 4.120 0.007 0.000 0.245 186 V C 2.497 178.527 176.094 -0.106 0.000 1.045 186 V CA 1.614 63.871 62.300 -0.072 0.000 1.024 186 V CB -0.600 31.192 31.823 -0.051 0.000 0.651 186 V HN 0.150 nan 8.190 nan 0.000 0.449 187 S N 0.285 115.923 115.700 -0.104 0.000 2.359 187 S HA -0.290 4.184 4.470 0.007 0.000 0.223 187 S C 2.265 176.740 174.600 -0.208 0.000 1.039 187 S CA 1.780 59.907 58.200 -0.122 0.000 1.042 187 S CB -0.693 62.448 63.200 -0.098 0.000 0.915 187 S HN 0.667 nan 8.310 nan 0.000 0.439 188 A N 0.993 123.654 122.820 -0.265 0.000 1.903 188 A HA -0.276 4.049 4.320 0.007 0.000 0.219 188 A C 2.117 179.170 177.584 -0.886 0.000 1.191 188 A CA 2.275 53.994 52.037 -0.530 0.000 0.638 188 A CB -0.936 17.804 19.000 -0.433 0.000 0.823 188 A HN 0.457 nan 8.150 nan 0.000 0.451 189 Q N -0.614 118.886 119.800 -0.501 0.000 2.124 189 Q HA -0.079 4.266 4.340 0.007 0.000 0.202 189 Q C 2.034 177.936 176.000 -0.164 0.000 0.977 189 Q CA 1.964 57.604 55.803 -0.271 0.000 0.850 189 Q CB -0.394 28.309 28.738 -0.058 0.000 0.901 189 Q HN 0.712 nan 8.270 nan 0.000 0.429 190 M N -0.519 118.987 119.600 -0.156 0.000 2.213 190 M HA -0.152 4.332 4.480 0.007 0.000 0.263 190 M C 1.660 177.908 176.300 -0.086 0.000 1.062 190 M CA 1.365 56.612 55.300 -0.087 0.000 1.105 190 M CB -0.204 32.351 32.600 -0.076 0.000 1.385 190 M HN 0.134 nan 8.290 nan 0.000 0.417 191 E N -0.053 120.044 120.200 -0.173 0.000 2.072 191 E HA -0.131 4.224 4.350 0.007 0.000 0.190 191 E C 1.648 178.258 176.600 0.017 0.000 0.982 191 E CA 1.290 57.623 56.400 -0.112 0.000 0.803 191 E CB -0.192 29.401 29.700 -0.178 0.000 0.755 191 E HN 0.418 nan 8.360 nan 0.000 0.453 192 Y N -0.773 119.520 120.300 -0.012 0.000 2.333 192 Y HA -0.157 4.398 4.550 0.007 0.000 0.290 192 Y C 2.195 178.088 175.900 -0.011 0.000 1.144 192 Y CA 0.202 58.294 58.100 -0.013 0.000 1.228 192 Y CB -0.844 37.607 38.460 -0.015 0.000 0.985 192 Y HN 0.164 nan 8.280 nan 0.000 0.542 193 C N -0.683 118.693 119.300 0.128 0.000 2.576 193 C HA 0.039 4.504 4.460 0.007 0.000 0.267 193 C C 2.466 177.482 174.990 0.044 0.000 1.364 193 C CA -0.218 58.842 59.018 0.071 0.000 1.723 193 C CB -1.127 26.638 27.740 0.042 0.000 1.778 193 C HN 0.455 nan 8.230 nan 0.000 0.572 194 R N 0.642 121.168 120.500 0.042 0.000 2.096 194 R HA -0.097 4.247 4.340 0.007 0.000 0.235 194 R C 1.259 177.575 176.300 0.028 0.000 1.127 194 R CA 1.308 57.423 56.100 0.027 0.000 0.968 194 R CB -0.282 30.033 30.300 0.024 0.000 0.861 194 R HN 0.489 nan 8.270 nan 0.000 0.440 195 T N 1.737 116.314 114.554 0.039 0.000 2.797 195 T HA 0.364 4.718 4.350 0.007 0.000 0.279 195 T C -2.459 172.257 174.700 0.028 0.000 0.991 195 T CA -2.420 59.697 62.100 0.028 0.000 0.979 195 T CB 1.731 70.615 68.868 0.027 0.000 0.943 195 T HN -0.070 nan 8.240 nan 0.000 0.444 196 P HA 0.402 nan 4.420 nan 0.000 0.280 196 P C -0.120 177.182 177.300 0.004 0.000 1.272 196 P CA -0.606 62.501 63.100 0.012 0.000 0.819 196 P CB 0.479 32.184 31.700 0.009 0.000 1.122 197 C N -0.686 118.614 119.300 0.001 0.000 2.459 197 C HA 0.861 5.325 4.460 0.007 0.000 0.374 197 C C 0.514 175.499 174.990 -0.008 0.000 1.241 197 C CA -0.160 58.853 59.018 -0.008 0.000 2.352 197 C CB 0.060 27.795 27.740 -0.009 0.000 2.490 197 C HN 0.739 nan 8.230 nan 0.000 0.583 198 T N -0.104 114.442 114.554 -0.013 0.000 2.883 198 T HA 0.831 5.186 4.350 0.007 0.000 0.296 198 T C -0.554 174.135 174.700 -0.018 0.000 1.117 198 T CA -0.258 61.834 62.100 -0.013 0.000 1.006 198 T CB 1.148 70.010 68.868 -0.012 0.000 1.191 198 T HN 2.169 nan 8.240 nan 0.000 0.508 199 V N -2.324 117.580 119.914 -0.017 0.000 3.120 199 V HA 0.860 4.984 4.120 0.007 0.000 0.303 199 V C -0.829 175.255 176.094 -0.017 0.000 1.238 199 V CA -0.918 61.369 62.300 -0.021 0.000 1.008 199 V CB 1.956 33.765 31.823 -0.023 0.000 1.064 199 V HN 0.997 nan 8.190 nan 0.000 0.434 200 S N 1.452 117.141 115.700 -0.017 0.000 2.269 200 S HA 0.345 4.819 4.470 0.007 0.000 0.194 200 S C -0.331 174.265 174.600 -0.006 0.000 1.547 200 S CA -0.346 57.847 58.200 -0.011 0.000 1.186 200 S CB 0.447 63.641 63.200 -0.010 0.000 1.069 200 S HN 0.903 nan 8.310 nan 0.000 0.473 201 c N 3.948 122.545 118.600 -0.005 0.000 2.183 201 c HA 0.305 4.879 4.570 0.007 0.000 0.409 201 c C 0.900 174.992 174.090 0.002 0.000 1.022 201 c CA -1.464 54.866 56.329 0.002 0.000 1.367 201 c CB -2.089 40.418 42.510 -0.006 0.000 1.650 201 c HN 0.648 nan 8.230 nan 0.000 0.499 202 N N 1.950 120.659 118.700 0.016 0.000 2.395 202 N HA 0.190 4.935 4.740 0.007 0.000 0.246 202 N C -0.137 175.362 175.510 -0.019 0.000 1.246 202 N CA 0.354 53.408 53.050 0.006 0.000 0.879 202 N CB 0.645 39.146 38.487 0.023 0.000 1.098 202 N HN 0.539 nan 8.380 nan 0.000 0.444 203 I N 2.845 123.395 120.570 -0.033 0.000 2.331 203 I HA 0.240 4.414 4.170 0.007 0.000 0.292 203 I C -1.727 174.343 176.117 -0.079 0.000 0.998 203 I CA -1.764 59.501 61.300 -0.057 0.000 1.267 203 I CB 0.867 38.846 38.000 -0.035 0.000 1.386 203 I HN 0.223 nan 8.210 nan 0.000 0.476 204 P HA 0.034 nan 4.420 nan 0.000 0.268 204 P C 0.828 178.102 177.300 -0.043 0.000 1.208 204 P CA -0.312 62.706 63.100 -0.137 0.000 0.777 204 P CB 0.901 32.447 31.700 -0.256 0.000 0.875 205 V N 1.568 121.465 119.914 -0.028 0.000 2.488 205 V HA -0.086 4.039 4.120 0.007 0.000 0.246 205 V C 1.014 177.116 176.094 0.014 0.000 1.046 205 V CA 1.029 63.324 62.300 -0.010 0.000 1.053 205 V CB -0.330 31.483 31.823 -0.017 0.000 0.679 205 V HN 0.311 nan 8.190 nan 0.000 0.458 206 V N 0.517 120.458 119.914 0.044 0.000 2.843 206 V HA 0.422 4.546 4.120 0.007 0.000 0.305 206 V C 0.163 176.295 176.094 0.064 0.000 1.065 206 V CA 0.591 62.918 62.300 0.046 0.000 1.116 206 V CB 0.994 32.846 31.823 0.048 0.000 0.968 206 V HN 0.416 nan 8.190 nan 0.000 0.487 207 S N 1.408 117.109 115.700 0.003 0.000 2.588 207 S HA 0.885 5.359 4.470 0.007 0.000 0.269 207 S C -0.441 174.125 174.600 -0.057 0.000 1.157 207 S CA 0.199 58.388 58.200 -0.019 0.000 0.824 207 S CB 1.890 65.082 63.200 -0.013 0.000 1.126 207 S HN 1.502 nan 8.310 nan 0.000 0.464 208 G N 1.195 109.948 108.800 -0.079 0.000 2.489 208 G HA2 0.332 4.297 3.960 0.007 0.000 0.305 208 G HA3 0.332 4.297 3.960 0.007 0.000 0.305 208 G C -0.469 174.378 174.900 -0.089 0.000 1.311 208 G CA -0.530 44.524 45.100 -0.077 0.000 0.813 208 G HN 0.630 nan 8.290 nan 0.000 0.480 209 K N -0.117 120.242 120.400 -0.069 0.000 2.152 209 K HA 0.030 4.354 4.320 0.007 0.000 0.206 209 K C 0.542 177.083 176.600 -0.098 0.000 1.048 209 K CA 2.141 58.390 56.287 -0.064 0.000 0.933 209 K CB -0.061 32.425 32.500 -0.024 0.000 0.721 209 K HN 0.621 nan 8.250 nan 0.000 0.447 210 E N -3.120 117.012 120.200 -0.113 0.000 2.429 210 E HA 0.124 4.478 4.350 0.007 0.000 0.277 210 E C 0.329 176.826 176.600 -0.171 0.000 1.130 210 E CA -0.658 55.662 56.400 -0.133 0.000 0.875 210 E CB -0.225 29.413 29.700 -0.102 0.000 1.443 210 E HN -0.149 nan 8.360 nan 0.000 0.444 211 c N 0.051 118.543 118.600 -0.180 0.000 2.376 211 c HA -0.203 4.372 4.570 0.007 0.000 0.275 211 c C 2.372 176.306 174.090 -0.259 0.000 1.200 211 c CA 1.899 58.082 56.329 -0.243 0.000 1.756 211 c CB -1.036 41.370 42.510 -0.173 0.000 2.050 211 c HN 0.984 nan 8.230 nan 0.000 0.460 212 E N 1.590 121.642 120.200 -0.247 0.000 2.033 212 E HA -0.275 4.080 4.350 0.007 0.000 0.199 212 E C 1.960 178.463 176.600 -0.162 0.000 1.011 212 E CA 2.274 58.527 56.400 -0.245 0.000 0.815 212 E CB -0.685 28.823 29.700 -0.321 0.000 0.755 212 E HN 0.682 nan 8.360 nan 0.000 0.451 213 E N -0.112 120.016 120.200 -0.121 0.000 2.097 213 E HA -0.223 4.131 4.350 0.007 0.000 0.196 213 E C 2.208 178.740 176.600 -0.114 0.000 1.000 213 E CA 1.828 58.185 56.400 -0.071 0.000 0.804 213 E CB -0.276 29.396 29.700 -0.047 0.000 0.740 213 E HN 0.492 nan 8.360 nan 0.000 0.454 214 I N 0.808 121.269 120.570 -0.183 0.000 2.163 214 I HA -0.287 3.888 4.170 0.007 0.000 0.243 214 I C 2.674 178.657 176.117 -0.224 0.000 1.085 214 I CA 1.066 62.221 61.300 -0.242 0.000 1.347 214 I CB -0.319 37.417 38.000 -0.439 0.000 1.044 214 I HN 0.284 nan 8.210 nan 0.000 0.408 215 I N 0.706 121.138 120.570 -0.231 0.000 2.361 215 I HA -0.306 3.868 4.170 0.007 0.000 0.251 215 I C 2.755 178.808 176.117 -0.107 0.000 1.133 215 I CA 1.426 62.623 61.300 -0.172 0.000 1.413 215 I CB -0.151 37.753 38.000 -0.160 0.000 1.073 215 I HN 0.174 nan 8.210 nan 0.000 0.424 216 R N 0.619 121.064 120.500 -0.091 0.000 2.092 216 R HA -0.103 4.242 4.340 0.007 0.000 0.231 216 R C 1.364 177.633 176.300 -0.050 0.000 1.119 216 R CA 0.967 57.036 56.100 -0.053 0.000 0.970 216 R CB -0.102 30.182 30.300 -0.027 0.000 0.864 216 R HN 0.313 nan 8.270 nan 0.000 0.440 217 K N -0.058 120.303 120.400 -0.065 0.000 2.665 217 K HA 0.094 4.418 4.320 0.007 0.000 0.214 217 K C 0.678 177.249 176.600 -0.048 0.000 1.032 217 K CA 0.447 56.702 56.287 -0.052 0.000 1.198 217 K CB 0.530 32.997 32.500 -0.055 0.000 0.941 217 K HN 0.380 nan 8.250 nan 0.000 0.491 218 G N 0.700 109.470 108.800 -0.049 0.000 2.225 218 G HA2 -0.270 3.694 3.960 0.007 0.000 0.254 218 G HA3 -0.270 3.694 3.960 0.007 0.000 0.254 218 G C 0.472 175.351 174.900 -0.036 0.000 0.988 218 G CA -0.165 44.913 45.100 -0.037 0.000 0.625 218 G HN 0.521 nan 8.290 nan 0.000 0.527 219 G N 0.887 109.651 108.800 -0.059 0.000 2.346 219 G HA2 0.497 4.462 3.960 0.007 0.000 0.275 219 G HA3 0.497 4.462 3.960 0.007 0.000 0.275 219 G C 0.694 175.564 174.900 -0.050 0.000 1.190 219 G CA 0.689 45.768 45.100 -0.035 0.000 1.015 219 G HN 0.856 nan 8.290 nan 0.000 0.441 220 E N 0.967 121.178 120.200 0.018 0.000 2.601 220 E HA 0.027 4.381 4.350 0.007 0.000 0.219 220 E C 0.161 176.792 176.600 0.051 0.000 0.964 220 E CA -0.266 56.141 56.400 0.012 0.000 1.050 220 E CB 0.278 29.978 29.700 0.000 0.000 1.068 220 E HN 0.415 nan 8.360 nan 0.000 0.496 221 T N 0.176 114.790 114.554 0.101 0.000 2.837 221 T HA 0.380 4.735 4.350 0.007 0.000 0.285 221 T C 0.199 174.988 174.700 0.148 0.000 0.984 221 T CA -0.701 61.454 62.100 0.091 0.000 1.049 221 T CB 1.752 70.626 68.868 0.009 0.000 0.947 221 T HN -0.113 nan 8.240 nan 0.000 0.472 222 S N 3.201 118.971 115.700 0.117 0.000 2.488 222 S HA 0.380 4.854 4.470 0.007 0.000 0.278 222 S C 0.298 174.885 174.600 -0.021 0.000 1.259 222 S CA -0.579 57.660 58.200 0.065 0.000 1.061 222 S CB -0.294 63.004 63.200 0.164 0.000 0.910 222 S HN 0.914 nan 8.310 nan 0.000 0.491 223 E N 2.059 122.044 120.200 -0.359 0.000 2.331 223 E HA 0.259 4.614 4.350 0.007 0.000 0.263 223 E C -1.120 175.152 176.600 -0.548 0.000 1.224 223 E CA -1.032 55.143 56.400 -0.376 0.000 0.898 223 E CB 0.567 30.194 29.700 -0.123 0.000 1.591 223 E HN 0.412 nan 8.360 nan 0.000 0.463 224 M N 1.873 121.359 119.600 -0.190 0.000 2.184 224 M HA 0.307 4.792 4.480 0.007 0.000 0.351 224 M C -1.777 174.349 176.300 -0.289 0.000 1.395 224 M CA 0.029 55.274 55.300 -0.091 0.000 1.117 224 M CB -0.136 32.479 32.600 0.025 0.000 1.708 224 M HN 0.592 nan 8.290 nan 0.000 0.468 225 Y N 3.583 123.826 120.300 -0.095 0.000 2.598 225 Y HA 0.535 5.090 4.550 0.007 0.000 0.340 225 Y C -0.728 175.116 175.900 -0.093 0.000 1.038 225 Y CA -0.944 57.097 58.100 -0.098 0.000 1.100 225 Y CB 1.578 39.964 38.460 -0.124 0.000 1.281 225 Y HN 0.590 nan 8.280 nan 0.000 0.488 226 L N 4.445 125.717 121.223 0.082 0.000 2.287 226 L HA 0.615 4.959 4.340 0.007 0.000 0.287 226 L C -0.674 176.149 176.870 -0.079 0.000 1.022 226 L CA -0.688 54.140 54.840 -0.019 0.000 0.814 226 L CB 0.271 42.320 42.059 -0.016 0.000 1.217 226 L HN 0.544 nan 8.230 nan 0.000 0.420 227 I N 1.510 121.944 120.570 -0.228 0.000 2.957 227 I HA 0.685 4.859 4.170 0.007 0.000 0.310 227 I C -1.005 174.884 176.117 -0.380 0.000 1.063 227 I CA -0.745 60.382 61.300 -0.290 0.000 1.033 227 I CB 2.119 39.920 38.000 -0.330 0.000 1.230 227 I HN 0.736 nan 8.210 nan 0.000 0.447 228 Q N 3.862 123.518 119.800 -0.239 0.000 2.650 228 Q HA 0.420 4.764 4.340 0.007 0.000 0.239 228 Q C -2.598 173.352 176.000 -0.084 0.000 0.893 228 Q CA -1.490 54.224 55.803 -0.149 0.000 0.755 228 Q CB 2.482 31.178 28.738 -0.070 0.000 1.349 228 Q HN 0.488 nan 8.270 nan 0.000 0.461 229 P HA -0.074 nan 4.420 nan 0.000 0.212 229 P C -0.255 177.059 177.300 0.023 0.000 1.180 229 P CA 0.841 63.942 63.100 0.001 0.000 0.902 229 P CB 0.234 31.968 31.700 0.056 0.000 0.778 230 D N -1.438 118.990 120.400 0.047 0.000 2.198 230 D HA 0.111 4.755 4.640 0.007 0.000 0.245 230 D C 0.346 176.667 176.300 0.035 0.000 1.079 230 D CA -0.188 53.837 54.000 0.043 0.000 0.854 230 D CB 0.529 41.362 40.800 0.054 0.000 1.148 230 D HN -0.204 nan 8.370 nan 0.000 0.456 231 S N 1.568 117.283 115.700 0.025 0.000 2.795 231 S HA -0.083 4.391 4.470 0.007 0.000 0.236 231 S C 1.424 176.038 174.600 0.025 0.000 0.973 231 S CA 0.794 59.005 58.200 0.019 0.000 0.982 231 S CB -0.400 62.808 63.200 0.014 0.000 0.786 231 S HN 0.577 nan 8.310 nan 0.000 0.538 232 S N -0.113 115.607 115.700 0.034 0.000 2.575 232 S HA 0.154 4.629 4.470 0.007 0.000 0.230 232 S C 0.659 175.287 174.600 0.046 0.000 1.062 232 S CA -0.020 58.201 58.200 0.036 0.000 0.913 232 S CB -0.518 62.703 63.200 0.035 0.000 0.837 232 S HN 0.338 nan 8.310 nan 0.000 0.487 233 V N 1.414 121.365 119.914 0.062 0.000 2.811 233 V HA 0.589 4.714 4.120 0.007 0.000 0.302 233 V C -0.003 176.144 176.094 0.089 0.000 1.063 233 V CA -0.759 61.593 62.300 0.088 0.000 1.088 233 V CB 0.375 32.280 31.823 0.137 0.000 0.982 233 V HN 0.285 nan 8.190 nan 0.000 0.485 234 K N 7.073 127.532 120.400 0.097 0.000 2.383 234 K HA 0.387 4.712 4.320 0.007 0.000 0.286 234 K C -2.142 174.544 176.600 0.144 0.000 1.051 234 K CA -2.006 54.335 56.287 0.090 0.000 0.974 234 K CB 0.305 32.850 32.500 0.076 0.000 0.968 234 K HN 0.760 nan 8.250 nan 0.000 0.475 235 P HA -0.006 nan 4.420 nan 0.000 0.266 235 P C -1.121 176.254 177.300 0.125 0.000 1.193 235 P CA 0.223 63.348 63.100 0.041 0.000 0.770 235 P CB 0.009 31.700 31.700 -0.016 0.000 0.836 236 Y N -1.053 119.248 120.300 0.002 0.000 2.581 236 Y HA 0.630 5.184 4.550 0.007 0.000 0.345 236 Y C 0.126 176.022 175.900 -0.006 0.000 1.036 236 Y CA -1.715 56.381 58.100 -0.005 0.000 1.042 236 Y CB 1.107 39.561 38.460 -0.009 0.000 1.289 236 Y HN 0.168 nan 8.280 nan 0.000 0.471 237 R N 1.447 122.045 120.500 0.165 0.000 2.539 237 R HA 0.688 5.033 4.340 0.007 0.000 0.275 237 R C -1.240 175.130 176.300 0.116 0.000 1.077 237 R CA -0.786 55.355 56.100 0.068 0.000 1.097 237 R CB 1.497 31.808 30.300 0.019 0.000 1.018 237 R HN 0.637 nan 8.270 nan 0.000 0.483 238 V N 2.140 122.094 119.914 0.066 0.000 3.204 238 V HA 0.196 4.320 4.120 0.007 0.000 0.298 238 V C -1.851 174.337 176.094 0.157 0.000 1.328 238 V CA -0.851 61.520 62.300 0.118 0.000 1.035 238 V CB 2.267 34.189 31.823 0.166 0.000 1.095 238 V HN 0.697 nan 8.190 nan 0.000 0.442 239 Y N 3.447 123.825 120.300 0.130 0.000 2.320 239 Y HA 0.605 5.160 4.550 0.007 0.000 0.334 239 Y C -0.041 175.992 175.900 0.222 0.000 1.055 239 Y CA -0.179 58.026 58.100 0.175 0.000 1.143 239 Y CB 1.284 39.865 38.460 0.201 0.000 1.193 239 Y HN 0.688 nan 8.280 nan 0.000 0.477 240 c N 6.142 124.580 118.600 -0.271 0.000 2.281 240 c HA 0.204 4.778 4.570 0.007 0.000 0.323 240 c C -0.460 173.551 174.090 -0.132 0.000 1.270 240 c CA -1.042 55.231 56.329 -0.094 0.000 1.559 240 c CB 0.018 42.452 42.510 -0.126 0.000 2.239 240 c HN 0.732 nan 8.230 nan 0.000 0.488 241 D N 4.145 124.626 120.400 0.135 0.000 2.352 241 D HA 0.155 4.799 4.640 0.007 0.000 0.245 241 D C 0.560 176.965 176.300 0.175 0.000 1.224 241 D CA -0.151 53.981 54.000 0.220 0.000 0.879 241 D CB 0.719 41.691 40.800 0.287 0.000 1.057 241 D HN 0.375 nan 8.370 nan 0.000 0.491 242 M N 2.729 122.390 119.600 0.102 0.000 2.530 242 M HA 0.089 4.574 4.480 0.007 0.000 0.231 242 M C -0.479 175.875 176.300 0.091 0.000 1.180 242 M CA -0.098 55.238 55.300 0.060 0.000 0.985 242 M CB -1.436 31.178 32.600 0.023 0.000 1.623 242 M HN 0.318 nan 8.290 nan 0.000 0.475 243 N N -1.003 117.782 118.700 0.141 0.000 3.151 243 N HA 0.251 4.996 4.740 0.007 0.000 0.219 243 N C -0.239 175.344 175.510 0.121 0.000 1.434 243 N CA -0.234 52.887 53.050 0.120 0.000 0.767 243 N CB -0.058 38.478 38.487 0.082 0.000 1.564 243 N HN -0.031 nan 8.380 nan 0.000 0.612 244 T N -2.146 112.507 114.554 0.163 0.000 3.631 244 T HA 0.229 4.584 4.350 0.007 0.000 0.264 244 T C -0.151 174.624 174.700 0.124 0.000 0.974 244 T CA -0.018 62.133 62.100 0.084 0.000 1.143 244 T CB 0.599 69.445 68.868 -0.037 0.000 1.149 244 T HN 0.162 nan 8.240 nan 0.000 0.410 245 E N 2.254 122.644 120.200 0.316 0.000 3.786 245 E HA 0.408 4.762 4.350 0.007 0.000 0.215 245 E C -0.512 176.275 176.600 0.311 0.000 1.188 245 E CA -0.280 56.310 56.400 0.317 0.000 1.248 245 E CB 0.020 29.983 29.700 0.437 0.000 1.260 245 E HN 0.518 nan 8.360 nan 0.000 0.426 246 N N 0.399 119.207 118.700 0.179 0.000 2.965 246 N HA -0.189 4.555 4.740 0.007 0.000 0.232 246 N C 0.620 176.160 175.510 0.051 0.000 0.913 246 N CA 0.514 53.617 53.050 0.088 0.000 0.981 246 N CB -0.788 37.727 38.487 0.047 0.000 1.077 246 N HN 0.592 nan 8.380 nan 0.000 0.589 247 G N -0.861 108.027 108.800 0.146 0.000 2.877 247 G HA2 0.214 4.179 3.960 0.007 0.000 0.279 247 G HA3 0.214 4.179 3.960 0.007 0.000 0.279 247 G C 0.665 175.419 174.900 -0.242 0.000 1.431 247 G CA 0.617 45.764 45.100 0.078 0.000 0.883 247 G HN 1.348 nan 8.290 nan 0.000 0.547 248 G N -2.446 106.219 108.800 -0.226 0.000 2.144 248 G HA2 -0.121 3.844 3.960 0.007 0.000 0.218 248 G HA3 -0.121 3.844 3.960 0.007 0.000 0.218 248 G C 0.237 174.885 174.900 -0.421 0.000 0.988 248 G CA 0.691 45.571 45.100 -0.366 0.000 0.659 248 G HN 1.505 nan 8.290 nan 0.000 0.522 249 W N 1.559 122.810 121.300 -0.082 0.000 2.387 249 W HA 0.559 5.223 4.660 0.007 0.000 0.310 249 W C 0.566 177.064 176.519 -0.035 0.000 1.181 249 W CA -0.507 56.799 57.345 -0.065 0.000 1.333 249 W CB 0.947 30.379 29.460 -0.047 0.000 1.286 249 W HN 0.017 nan 8.180 nan 0.000 0.455 250 T N 3.797 118.456 114.554 0.176 0.000 2.738 250 T HA 0.150 4.504 4.350 0.007 0.000 0.294 250 T C 0.314 175.128 174.700 0.190 0.000 0.914 250 T CA -0.515 61.669 62.100 0.140 0.000 1.052 250 T CB 0.067 68.982 68.868 0.077 0.000 0.897 250 T HN 0.065 nan 8.240 nan 0.000 0.522 251 V N 5.504 125.563 119.914 0.242 0.000 2.493 251 V HA 0.052 4.177 4.120 0.007 0.000 0.292 251 V C 1.131 177.272 176.094 0.078 0.000 1.016 251 V CA 0.172 62.583 62.300 0.186 0.000 1.097 251 V CB 0.369 32.393 31.823 0.335 0.000 0.947 251 V HN 0.782 nan 8.190 nan 0.000 0.479 252 I N 2.463 122.969 120.570 -0.107 0.000 4.035 252 I HA 0.217 4.392 4.170 0.007 0.000 0.321 252 I C 0.618 176.429 176.117 -0.510 0.000 1.289 252 I CA 0.905 62.055 61.300 -0.250 0.000 1.236 252 I CB 0.285 38.189 38.000 -0.160 0.000 1.076 252 I HN 0.743 nan 8.210 nan 0.000 0.418 253 Q N 0.926 120.457 119.800 -0.448 0.000 2.503 253 Q HA 0.272 4.616 4.340 0.007 0.000 0.268 253 Q C -1.979 173.864 176.000 -0.262 0.000 0.982 253 Q CA -0.458 55.164 55.803 -0.302 0.000 0.907 253 Q CB 1.771 30.583 28.738 0.123 0.000 1.467 253 Q HN 0.133 nan 8.270 nan 0.000 0.394 254 N N 1.777 120.365 118.700 -0.187 0.000 2.455 254 N HA 0.498 5.242 4.740 0.007 0.000 0.285 254 N C -1.820 173.687 175.510 -0.005 0.000 1.080 254 N CA -0.350 52.637 53.050 -0.106 0.000 0.932 254 N CB 1.222 39.631 38.487 -0.131 0.000 1.610 254 N HN 0.451 nan 8.380 nan 0.000 0.493 255 R N 1.937 122.402 120.500 -0.059 0.000 2.670 255 R HA 0.445 4.790 4.340 0.007 0.000 0.289 255 R C -0.022 176.244 176.300 -0.058 0.000 0.965 255 R CA -0.419 55.637 56.100 -0.074 0.000 0.899 255 R CB 1.440 31.687 30.300 -0.088 0.000 1.173 255 R HN 0.913 nan 8.270 nan 0.000 0.456 256 Q N -0.463 119.273 119.800 -0.107 0.000 1.559 256 Q HA 0.030 4.375 4.340 0.007 0.000 0.164 256 Q C -0.609 175.292 176.000 -0.165 0.000 0.668 256 Q CA 0.189 55.928 55.803 -0.107 0.000 0.705 256 Q CB 0.488 29.169 28.738 -0.095 0.000 1.180 256 Q HN 0.519 nan 8.270 nan 0.000 0.369 257 D N -0.602 119.574 120.400 -0.373 0.000 2.557 257 D HA 0.157 4.801 4.640 0.007 0.000 0.317 257 D C 0.972 176.978 176.300 -0.490 0.000 1.403 257 D CA 0.451 54.290 54.000 -0.269 0.000 0.886 257 D CB -0.024 40.764 40.800 -0.021 0.000 1.363 257 D HN 0.410 nan 8.370 nan 0.000 0.458 258 G N 1.108 109.209 108.800 -1.164 0.000 2.225 258 G HA2 -0.331 3.633 3.960 0.007 0.000 0.267 258 G HA3 -0.331 3.633 3.960 0.007 0.000 0.267 258 G C 0.979 175.796 174.900 -0.138 0.000 1.024 258 G CA 0.953 45.635 45.100 -0.697 0.000 0.784 258 G HN 0.940 nan 8.290 nan 0.000 0.507 259 S N -2.153 113.498 115.700 -0.082 0.000 2.603 259 S HA 0.491 4.966 4.470 0.007 0.000 0.220 259 S C 0.616 175.255 174.600 0.065 0.000 0.967 259 S CA 0.618 58.824 58.200 0.010 0.000 0.920 259 S CB 0.757 63.961 63.200 0.007 0.000 0.773 259 S HN 0.934 nan 8.310 nan 0.000 0.529 260 V N 1.936 121.933 119.914 0.139 0.000 2.638 260 V HA 0.398 4.522 4.120 0.007 0.000 0.306 260 V C -0.926 175.321 176.094 0.254 0.000 1.052 260 V CA -1.059 61.347 62.300 0.176 0.000 0.885 260 V CB 1.816 33.751 31.823 0.186 0.000 0.999 260 V HN 0.229 nan 8.190 nan 0.000 0.424 261 D N 2.257 122.721 120.400 0.107 0.000 2.371 261 D HA 0.213 4.857 4.640 0.007 0.000 0.256 261 D C 0.110 176.430 176.300 0.034 0.000 1.193 261 D CA 0.299 54.350 54.000 0.085 0.000 0.881 261 D CB 0.781 41.569 40.800 -0.020 0.000 1.143 261 D HN 0.372 nan 8.370 nan 0.000 0.473 262 F N 1.407 121.381 119.950 0.040 0.000 2.721 262 F HA 0.295 4.826 4.527 0.007 0.000 0.301 262 F C 1.885 177.709 175.800 0.040 0.000 1.096 262 F CA -0.165 57.891 58.000 0.092 0.000 1.308 262 F CB 0.659 39.803 39.000 0.240 0.000 1.086 262 F HN 0.469 nan 8.300 nan 0.000 0.587 263 G N 2.288 111.202 108.800 0.189 0.000 2.865 263 G HA2 0.380 4.345 3.960 0.007 0.000 0.292 263 G HA3 0.380 4.345 3.960 0.007 0.000 0.292 263 G C 0.053 175.067 174.900 0.191 0.000 0.800 263 G CA -0.340 44.893 45.100 0.221 0.000 1.838 263 G HN 0.093 nan 8.290 nan 0.000 0.535 264 R N 1.367 121.951 120.500 0.140 0.000 2.854 264 R HA 0.420 4.765 4.340 0.007 0.000 0.271 264 R C -0.043 176.273 176.300 0.027 0.000 0.994 264 R CA -0.972 55.093 56.100 -0.057 0.000 0.945 264 R CB 2.344 32.244 30.300 -0.666 0.000 1.194 264 R HN 0.297 nan 8.270 nan 0.000 0.476 265 K N 0.405 120.712 120.400 -0.156 0.000 2.332 265 K HA 0.002 4.326 4.320 0.007 0.000 0.246 265 K C 0.984 177.647 176.600 0.105 0.000 1.066 265 K CA -0.433 55.710 56.287 -0.241 0.000 0.898 265 K CB 0.476 32.839 32.500 -0.227 0.000 1.192 265 K HN 0.528 nan 8.250 nan 0.000 0.509 266 W N 1.569 122.846 121.300 -0.038 0.000 2.332 266 W HA -0.275 4.389 4.660 0.007 0.000 0.321 266 W C 1.168 177.769 176.519 0.137 0.000 1.219 266 W CA 2.219 59.621 57.345 0.096 0.000 1.277 266 W CB -0.421 29.077 29.460 0.064 0.000 1.161 266 W HN 0.655 nan 8.180 nan 0.000 0.476 267 D N -0.342 120.219 120.400 0.268 0.000 2.133 267 D HA -0.225 4.420 4.640 0.007 0.000 0.192 267 D C -0.801 175.521 176.300 0.036 0.000 1.001 267 D CA 2.658 56.743 54.000 0.140 0.000 0.844 267 D CB -1.493 39.393 40.800 0.143 0.000 0.944 267 D HN 0.126 nan 8.370 nan 0.000 0.447 268 P HA -0.145 nan 4.420 nan 0.000 0.216 268 P C 0.805 178.158 177.300 0.087 0.000 1.150 268 P CA 1.030 64.105 63.100 -0.041 0.000 0.837 268 P CB -0.023 31.488 31.700 -0.315 0.000 0.786 269 Y N -0.054 120.245 120.300 -0.001 0.000 2.293 269 Y HA -0.142 4.412 4.550 0.007 0.000 0.291 269 Y C 2.485 178.339 175.900 -0.076 0.000 1.137 269 Y CA 1.403 59.479 58.100 -0.040 0.000 1.202 269 Y CB -0.504 37.757 38.460 -0.332 0.000 0.990 269 Y HN -0.113 nan 8.280 nan 0.000 0.537 270 K N -0.133 120.198 120.400 -0.116 0.000 2.001 270 K HA -0.178 4.146 4.320 0.007 0.000 0.208 270 K C 2.003 178.570 176.600 -0.055 0.000 1.048 270 K CA 1.523 57.703 56.287 -0.178 0.000 0.932 270 K CB 0.023 32.470 32.500 -0.089 0.000 0.715 270 K HN 0.205 nan 8.250 nan 0.000 0.437 271 Q N -0.164 119.641 119.800 0.008 0.000 2.083 271 Q HA 0.084 4.429 4.340 0.007 0.000 0.198 271 Q C 0.875 176.870 176.000 -0.009 0.000 0.969 271 Q CA 1.224 57.026 55.803 -0.001 0.000 0.838 271 Q CB 0.006 28.758 28.738 0.024 0.000 0.900 271 Q HN 0.493 nan 8.270 nan 0.000 0.436 272 G N 0.956 109.820 108.800 0.106 0.000 2.539 272 G HA2 0.104 4.068 3.960 0.007 0.000 0.686 272 G HA3 0.104 4.068 3.960 0.007 0.000 0.686 272 G C -0.920 174.078 174.900 0.162 0.000 1.258 272 G CA -0.470 44.689 45.100 0.097 0.000 0.846 272 G HN 0.278 nan 8.290 nan 0.000 0.647 273 F N -1.302 118.644 119.950 -0.007 0.000 2.779 273 F HA 0.936 5.468 4.527 0.007 0.000 0.316 273 F C 0.679 176.440 175.800 -0.064 0.000 1.164 273 F CA -0.165 57.780 58.000 -0.091 0.000 0.924 273 F CB 1.116 39.987 39.000 -0.214 0.000 1.348 273 F HN 2.519 nan 8.300 nan 0.000 0.467 274 G N 1.192 110.072 108.800 0.133 0.000 2.610 274 G HA2 0.005 3.970 3.960 0.007 0.000 0.304 274 G HA3 0.005 3.970 3.960 0.007 0.000 0.304 274 G C -2.084 172.826 174.900 0.017 0.000 1.309 274 G CA -0.840 44.292 45.100 0.054 0.000 0.906 274 G HN 0.969 nan 8.290 nan 0.000 0.521 275 N N 0.347 119.061 118.700 0.024 0.000 2.446 275 N HA 0.396 5.141 4.740 0.007 0.000 0.265 275 N C 1.456 176.886 175.510 -0.133 0.000 0.975 275 N CA -0.141 52.885 53.050 -0.040 0.000 0.928 275 N CB 1.932 40.412 38.487 -0.011 0.000 1.160 275 N HN 0.388 nan 8.380 nan 0.000 0.495 276 V N 1.236 120.950 119.914 -0.334 0.000 2.261 276 V HA -0.073 4.052 4.120 0.007 0.000 0.246 276 V C 1.023 176.953 176.094 -0.272 0.000 1.047 276 V CA 1.747 63.647 62.300 -0.666 0.000 1.015 276 V CB -0.310 31.186 31.823 -0.545 0.000 0.642 276 V HN 0.803 nan 8.190 nan 0.000 0.446 277 A N -1.009 121.740 122.820 -0.118 0.000 2.606 277 A HA 0.715 5.040 4.320 0.007 0.000 0.293 277 A C -0.353 177.213 177.584 -0.030 0.000 1.082 277 A CA 0.185 52.206 52.037 -0.026 0.000 0.685 277 A CB 1.749 20.821 19.000 0.120 0.000 1.284 277 A HN 0.317 nan 8.150 nan 0.000 0.408 278 T N -1.187 113.350 114.554 -0.029 0.000 2.906 278 T HA 0.616 4.970 4.350 0.007 0.000 0.295 278 T C -0.336 174.335 174.700 -0.049 0.000 1.075 278 T CA -0.844 61.234 62.100 -0.037 0.000 1.005 278 T CB 0.904 69.747 68.868 -0.043 0.000 1.136 278 T HN 0.617 nan 8.240 nan 0.000 0.498 279 N N 1.394 120.056 118.700 -0.062 0.000 2.479 279 N HA 0.316 5.061 4.740 0.007 0.000 0.257 279 N C 1.438 176.877 175.510 -0.118 0.000 1.232 279 N CA 0.149 53.140 53.050 -0.100 0.000 0.920 279 N CB 0.877 39.316 38.487 -0.081 0.000 1.105 279 N HN 0.902 nan 8.380 nan 0.000 0.444 280 T N -1.210 113.233 114.554 -0.187 0.000 5.978 280 T HA -0.119 4.235 4.350 0.007 0.000 0.355 280 T C 1.109 175.742 174.700 -0.111 0.000 0.861 280 T CA 0.932 62.934 62.100 -0.163 0.000 1.159 280 T CB -0.308 68.413 68.868 -0.246 0.000 1.192 280 T HN 0.631 nan 8.240 nan 0.000 0.306 281 D N 0.590 120.929 120.400 -0.102 0.000 2.091 281 D HA 0.100 4.745 4.640 0.007 0.000 0.199 281 D C 1.574 177.835 176.300 -0.065 0.000 0.980 281 D CA 1.355 55.315 54.000 -0.067 0.000 0.831 281 D CB -0.491 40.277 40.800 -0.053 0.000 0.987 281 D HN 0.816 nan 8.370 nan 0.000 0.460 282 G N 0.118 108.870 108.800 -0.080 0.000 5.181 282 G HA2 0.077 4.041 3.960 0.007 0.000 0.208 282 G HA3 0.077 4.041 3.960 0.007 0.000 0.208 282 G C -0.253 174.606 174.900 -0.069 0.000 0.786 282 G CA -0.592 44.470 45.100 -0.064 0.000 0.803 282 G HN -0.018 nan 8.290 nan 0.000 0.404 283 K N 0.096 120.422 120.400 -0.124 0.000 2.180 283 K HA 0.344 4.669 4.320 0.007 0.000 0.251 283 K C 1.359 177.918 176.600 -0.068 0.000 1.014 283 K CA -0.265 55.950 56.287 -0.121 0.000 0.913 283 K CB 0.387 32.690 32.500 -0.330 0.000 1.008 283 K HN 0.090 nan 8.250 nan 0.000 0.490 284 N N -0.509 118.225 118.700 0.057 0.000 2.453 284 N HA -0.065 4.679 4.740 0.007 0.000 0.183 284 N C -0.615 174.976 175.510 0.136 0.000 1.041 284 N CA 0.783 53.888 53.050 0.091 0.000 0.900 284 N CB -0.089 38.466 38.487 0.113 0.000 0.961 284 N HN 0.473 nan 8.380 nan 0.000 0.443 285 Y N -2.656 117.624 120.300 -0.034 0.000 2.598 285 Y HA 0.593 5.147 4.550 0.007 0.000 0.340 285 Y C -0.744 175.138 175.900 -0.031 0.000 1.038 285 Y CA -2.162 55.910 58.100 -0.047 0.000 1.100 285 Y CB 0.531 38.947 38.460 -0.074 0.000 1.281 285 Y HN -0.305 nan 8.280 nan 0.000 0.488 286 c N 2.741 121.392 118.600 0.085 0.000 2.138 286 c HA 0.423 4.998 4.570 0.007 0.000 0.398 286 c C 1.554 175.725 174.090 0.135 0.000 1.029 286 c CA 0.074 56.417 56.329 0.023 0.000 1.426 286 c CB -0.949 41.582 42.510 0.036 0.000 1.652 286 c HN 1.117 nan 8.230 nan 0.000 0.486 287 G N 1.847 110.659 108.800 0.021 0.000 2.985 287 G HA2 0.193 4.158 3.960 0.007 0.000 0.209 287 G HA3 0.193 4.158 3.960 0.007 0.000 0.209 287 G C 0.372 175.438 174.900 0.278 0.000 1.165 287 G CA 0.252 45.485 45.100 0.221 0.000 0.776 287 G HN 0.620 nan 8.290 nan 0.000 0.541 288 L N 1.699 122.986 121.223 0.107 0.000 2.317 288 L HA 0.411 4.755 4.340 0.007 0.000 0.281 288 L C -2.227 174.513 176.870 -0.217 0.000 1.024 288 L CA -2.343 52.468 54.840 -0.049 0.000 0.810 288 L CB 2.727 44.747 42.059 -0.065 0.000 1.240 288 L HN -0.120 nan 8.230 nan 0.000 0.427 289 P HA 0.211 nan 4.420 nan 0.000 0.290 289 P C -0.451 176.740 177.300 -0.182 0.000 1.276 289 P CA -0.167 62.587 63.100 -0.576 0.000 0.808 289 P CB 1.830 33.010 31.700 -0.866 0.000 0.966 290 G N 2.423 111.195 108.800 -0.046 0.000 2.557 290 G HA2 0.283 4.247 3.960 0.007 0.000 0.302 290 G HA3 0.283 4.247 3.960 0.007 0.000 0.302 290 G C -0.652 174.339 174.900 0.152 0.000 1.311 290 G CA -0.665 44.448 45.100 0.023 0.000 1.030 290 G HN 0.459 nan 8.290 nan 0.000 0.509 291 E N -0.321 119.967 120.200 0.148 0.000 2.289 291 E HA 0.423 4.778 4.350 0.007 0.000 0.278 291 E C -1.059 175.729 176.600 0.314 0.000 1.032 291 E CA 0.134 56.677 56.400 0.239 0.000 0.854 291 E CB 1.104 30.967 29.700 0.271 0.000 1.046 291 E HN 0.501 nan 8.360 nan 0.000 0.409 292 Y N 0.382 120.737 120.300 0.092 0.000 2.750 292 Y HA 0.515 5.069 4.550 0.007 0.000 0.335 292 Y C -2.037 173.793 175.900 -0.116 0.000 1.252 292 Y CA -1.433 56.586 58.100 -0.136 0.000 1.064 292 Y CB 1.234 39.615 38.460 -0.132 0.000 1.321 292 Y HN 0.599 nan 8.280 nan 0.000 0.451 293 W N 4.651 125.602 121.300 -0.582 0.000 2.756 293 W HA 0.363 5.028 4.660 0.008 0.000 0.333 293 W C -0.829 175.510 176.519 -0.301 0.000 1.025 293 W CA -0.977 56.014 57.345 -0.591 0.000 1.246 293 W CB 2.300 31.081 29.460 -1.132 0.000 1.358 293 W HN 0.852 nan 8.180 nan 0.000 0.444 294 L N 5.308 126.129 121.223 -0.671 0.000 2.265 294 L HA 0.140 4.485 4.340 0.007 0.000 0.215 294 L C 1.026 177.628 176.870 -0.447 0.000 1.117 294 L CA 2.452 57.072 54.840 -0.367 0.000 0.782 294 L CB -0.701 41.193 42.059 -0.275 0.000 0.914 294 L HN 0.719 nan 8.230 nan 0.000 0.441 295 G N -1.327 107.038 108.800 -0.725 0.000 3.055 295 G HA2 -0.242 3.723 3.960 0.007 0.000 0.686 295 G HA3 -0.242 3.723 3.960 0.007 0.000 0.686 295 G C 0.264 174.975 174.900 -0.315 0.000 1.087 295 G CA -0.016 44.959 45.100 -0.208 0.000 0.779 295 G HN 0.327 nan 8.290 nan 0.000 0.599 296 N N 0.538 119.078 118.700 -0.268 0.000 2.137 296 N HA -0.150 4.595 4.740 0.007 0.000 0.190 296 N C 1.597 176.854 175.510 -0.422 0.000 1.017 296 N CA 1.556 54.215 53.050 -0.652 0.000 0.859 296 N CB -0.033 37.390 38.487 -1.774 0.000 1.002 296 N HN 0.607 nan 8.380 nan 0.000 0.428 297 D N 0.913 121.181 120.400 -0.222 0.000 2.097 297 D HA -0.114 4.531 4.640 0.007 0.000 0.195 297 D C 1.760 178.036 176.300 -0.040 0.000 0.989 297 D CA 1.176 55.176 54.000 0.001 0.000 0.827 297 D CB -0.083 40.736 40.800 0.031 0.000 0.966 297 D HN 0.273 nan 8.370 nan 0.000 0.456 298 K N 0.204 120.520 120.400 -0.139 0.000 2.057 298 K HA -0.080 4.244 4.320 0.007 0.000 0.207 298 K C 2.348 178.918 176.600 -0.049 0.000 1.049 298 K CA 0.708 56.915 56.287 -0.134 0.000 0.931 298 K CB -0.117 32.177 32.500 -0.343 0.000 0.714 298 K HN 0.159 nan 8.250 nan 0.000 0.440 299 I N 0.720 121.226 120.570 -0.107 0.000 2.127 299 I HA -0.339 3.836 4.170 0.007 0.000 0.241 299 I C 2.692 178.806 176.117 -0.005 0.000 1.075 299 I CA 1.156 62.426 61.300 -0.051 0.000 1.334 299 I CB -0.454 37.486 38.000 -0.100 0.000 1.040 299 I HN 0.183 nan 8.210 nan 0.000 0.405 300 S N 0.220 115.924 115.700 0.007 0.000 2.377 300 S HA -0.340 4.135 4.470 0.007 0.000 0.224 300 S C 2.171 176.791 174.600 0.034 0.000 1.042 300 S CA 2.041 60.273 58.200 0.052 0.000 1.086 300 S CB -0.445 62.858 63.200 0.172 0.000 0.995 300 S HN 0.420 nan 8.310 nan 0.000 0.428 301 Q N 0.691 120.521 119.800 0.050 0.000 2.096 301 Q HA -0.168 4.176 4.340 0.007 0.000 0.208 301 Q C 2.287 178.316 176.000 0.049 0.000 0.993 301 Q CA 2.070 57.905 55.803 0.054 0.000 0.862 301 Q CB -0.752 28.026 28.738 0.067 0.000 0.915 301 Q HN 0.682 nan 8.270 nan 0.000 0.416 302 L N 0.194 121.449 121.223 0.054 0.000 1.970 302 L HA -0.210 4.134 4.340 0.007 0.000 0.212 302 L C 2.684 179.575 176.870 0.035 0.000 1.071 302 L CA 2.059 56.933 54.840 0.056 0.000 0.751 302 L CB -1.124 40.980 42.059 0.076 0.000 0.889 302 L HN 0.385 nan 8.230 nan 0.000 0.432 303 T N -2.684 111.876 114.554 0.011 0.000 2.977 303 T HA -0.194 4.161 4.350 0.007 0.000 0.271 303 T C 1.709 176.395 174.700 -0.023 0.000 1.105 303 T CA 0.876 62.958 62.100 -0.029 0.000 1.116 303 T CB -0.299 68.442 68.868 -0.212 0.000 0.878 303 T HN 0.311 nan 8.240 nan 0.000 0.509 304 R N -0.214 120.283 120.500 -0.004 0.000 2.359 304 R HA 0.404 4.748 4.340 0.007 0.000 0.231 304 R C 1.654 177.973 176.300 0.032 0.000 0.913 304 R CA -0.034 56.072 56.100 0.011 0.000 1.075 304 R CB -0.101 30.207 30.300 0.013 0.000 1.087 304 R HN 0.459 nan 8.270 nan 0.000 0.515 305 M N -0.497 119.127 119.600 0.040 0.000 2.541 305 M HA 0.146 4.630 4.480 0.007 0.000 0.252 305 M C 0.776 177.119 176.300 0.071 0.000 1.125 305 M CA 0.330 55.661 55.300 0.053 0.000 1.091 305 M CB 0.890 33.522 32.600 0.053 0.000 1.420 305 M HN 0.244 nan 8.290 nan 0.000 0.486 306 G N -0.242 108.602 108.800 0.072 0.000 2.343 306 G HA2 0.150 4.114 3.960 0.007 0.000 0.289 306 G HA3 0.150 4.114 3.960 0.007 0.000 0.289 306 G C -3.197 171.769 174.900 0.110 0.000 1.295 306 G CA -1.205 43.956 45.100 0.102 0.000 0.869 306 G HN -0.190 nan 8.290 nan 0.000 0.522 307 P HA 0.259 nan 4.420 nan 0.000 0.259 307 P C 0.050 177.465 177.300 0.192 0.000 1.211 307 P CA 0.623 63.853 63.100 0.216 0.000 0.810 307 P CB 0.223 32.099 31.700 0.293 0.000 0.815 308 T N 0.415 115.052 114.554 0.138 0.000 2.829 308 T HA 0.587 4.941 4.350 0.007 0.000 0.280 308 T C -0.443 174.312 174.700 0.091 0.000 0.999 308 T CA -1.051 61.097 62.100 0.081 0.000 0.983 308 T CB 1.712 70.637 68.868 0.094 0.000 0.968 308 T HN 0.339 nan 8.240 nan 0.000 0.446 309 E N 2.407 122.586 120.200 -0.036 0.000 2.171 309 E HA 0.604 4.958 4.350 0.007 0.000 0.271 309 E C -1.054 175.534 176.600 -0.019 0.000 0.916 309 E CA -1.244 55.093 56.400 -0.106 0.000 0.774 309 E CB 1.668 31.131 29.700 -0.395 0.000 1.128 309 E HN 0.491 nan 8.360 nan 0.000 0.403 310 L N 3.732 124.896 121.223 -0.100 0.000 2.312 310 L HA 0.445 4.790 4.340 0.007 0.000 0.281 310 L C -1.401 175.274 176.870 -0.326 0.000 1.070 310 L CA -0.808 53.873 54.840 -0.264 0.000 0.805 310 L CB 1.358 43.020 42.059 -0.661 0.000 1.174 310 L HN 0.674 nan 8.230 nan 0.000 0.434 311 L N 6.646 127.631 121.223 -0.396 0.000 2.372 311 L HA 0.619 4.963 4.340 0.007 0.000 0.274 311 L C -1.307 175.317 176.870 -0.409 0.000 0.988 311 L CA -0.177 54.326 54.840 -0.562 0.000 0.833 311 L CB 1.277 42.653 42.059 -1.139 0.000 1.236 311 L HN 0.572 nan 8.230 nan 0.000 0.410 312 I N 4.494 124.893 120.570 -0.285 0.000 2.382 312 I HA 0.426 4.600 4.170 0.007 0.000 0.286 312 I C -0.432 175.476 176.117 -0.348 0.000 1.002 312 I CA -0.449 60.694 61.300 -0.262 0.000 1.135 312 I CB 1.628 39.529 38.000 -0.166 0.000 1.288 312 I HN 0.616 nan 8.210 nan 0.000 0.448 313 E N 7.518 127.516 120.200 -0.337 0.000 2.221 313 E HA 0.773 5.128 4.350 0.007 0.000 0.268 313 E C -0.629 175.781 176.600 -0.316 0.000 0.933 313 E CA -0.803 55.387 56.400 -0.349 0.000 0.809 313 E CB 2.383 31.903 29.700 -0.300 0.000 1.190 313 E HN 0.525 nan 8.360 nan 0.000 0.406 314 M N -0.335 119.062 119.600 -0.339 0.000 2.644 314 M HA 0.618 5.102 4.480 0.007 0.000 0.273 314 M C -1.622 174.596 176.300 -0.137 0.000 1.253 314 M CA -0.828 54.343 55.300 -0.216 0.000 0.852 314 M CB 2.655 35.129 32.600 -0.209 0.000 1.708 314 M HN 0.486 nan 8.290 nan 0.000 0.471 315 E N 1.835 122.063 120.200 0.046 0.000 2.321 315 E HA 0.257 4.612 4.350 0.007 0.000 0.281 315 E C -1.806 174.900 176.600 0.176 0.000 0.910 315 E CA -0.587 55.898 56.400 0.141 0.000 0.770 315 E CB 2.107 31.794 29.700 -0.021 0.000 1.225 315 E HN 0.806 nan 8.360 nan 0.000 0.417 316 D N 2.288 122.862 120.400 0.291 0.000 2.414 316 D HA -0.021 4.623 4.640 0.007 0.000 0.251 316 D C 0.462 176.823 176.300 0.102 0.000 1.252 316 D CA -0.240 53.894 54.000 0.223 0.000 0.999 316 D CB 0.331 41.113 40.800 -0.031 0.000 1.093 316 D HN 0.571 nan 8.370 nan 0.000 0.515 317 W N -0.632 120.752 121.300 0.140 0.000 2.961 317 W HA 0.149 4.814 4.660 0.008 0.000 0.240 317 W C 1.398 177.931 176.519 0.024 0.000 1.305 317 W CA -0.050 57.301 57.345 0.009 0.000 1.465 317 W CB -0.108 29.300 29.460 -0.088 0.000 1.135 317 W HN 0.254 nan 8.180 nan 0.000 0.688 318 K N -0.267 120.252 120.400 0.198 0.000 2.440 318 K HA 0.294 4.619 4.320 0.007 0.000 0.206 318 K C 1.398 178.047 176.600 0.081 0.000 1.025 318 K CA 0.463 56.826 56.287 0.126 0.000 1.135 318 K CB 0.504 33.065 32.500 0.101 0.000 0.856 318 K HN 0.052 nan 8.250 nan 0.000 0.502 319 G N 1.589 110.424 108.800 0.059 0.000 2.184 319 G HA2 -0.223 3.741 3.960 0.007 0.000 0.264 319 G HA3 -0.223 3.741 3.960 0.007 0.000 0.264 319 G C -0.266 174.670 174.900 0.061 0.000 0.975 319 G CA 0.093 45.215 45.100 0.037 0.000 0.642 319 G HN 0.323 nan 8.290 nan 0.000 0.536 320 D N 0.428 120.897 120.400 0.116 0.000 2.302 320 D HA 0.535 5.179 4.640 0.007 0.000 0.248 320 D C 0.365 176.794 176.300 0.216 0.000 1.094 320 D CA 0.397 54.498 54.000 0.167 0.000 0.897 320 D CB 1.494 42.436 40.800 0.236 0.000 1.200 320 D HN 0.403 nan 8.370 nan 0.000 0.429 321 K N 1.124 121.566 120.400 0.071 0.000 2.427 321 K HA 0.515 4.839 4.320 0.007 0.000 0.252 321 K C -0.871 175.559 176.600 -0.284 0.000 0.931 321 K CA -0.759 55.473 56.287 -0.092 0.000 0.793 321 K CB 1.517 33.957 32.500 -0.101 0.000 1.211 321 K HN 0.259 nan 8.250 nan 0.000 0.426 322 V N -0.372 119.192 119.914 -0.584 0.000 3.164 322 V HA 0.738 4.862 4.120 0.007 0.000 0.313 322 V C -1.392 174.371 176.094 -0.552 0.000 1.188 322 V CA -0.867 61.043 62.300 -0.650 0.000 1.058 322 V CB 1.671 32.833 31.823 -1.102 0.000 1.110 322 V HN 0.925 nan 8.190 nan 0.000 0.453 323 K N 0.606 120.722 120.400 -0.473 0.000 2.512 323 K HA 0.930 5.254 4.320 0.007 0.000 0.263 323 K C -1.180 175.222 176.600 -0.331 0.000 0.966 323 K CA -0.569 55.479 56.287 -0.399 0.000 0.851 323 K CB 2.455 34.771 32.500 -0.307 0.000 1.395 323 K HN 1.491 nan 8.250 nan 0.000 0.440 324 A N 1.674 124.339 122.820 -0.259 0.000 2.385 324 A HA 0.425 4.749 4.320 0.007 0.000 0.290 324 A C -1.905 175.661 177.584 -0.030 0.000 1.094 324 A CA -0.606 51.412 52.037 -0.031 0.000 0.729 324 A CB 0.590 19.685 19.000 0.159 0.000 1.194 324 A HN 0.864 nan 8.150 nan 0.000 0.442 325 H N 1.230 120.104 119.070 -0.326 0.000 2.495 325 H HA 0.702 5.262 4.556 0.007 0.000 0.348 325 H C -1.895 173.190 175.328 -0.405 0.000 1.113 325 H CA -0.577 55.309 56.048 -0.270 0.000 1.195 325 H CB 1.148 30.739 29.762 -0.286 0.000 1.521 325 H HN 0.605 nan 8.280 nan 0.000 0.509 326 Y N 2.752 123.119 120.300 0.113 0.000 2.329 326 Y HA 0.243 4.798 4.550 0.007 0.000 0.328 326 Y C 1.097 177.058 175.900 0.101 0.000 0.992 326 Y CA -0.345 57.857 58.100 0.170 0.000 1.151 326 Y CB 2.247 40.775 38.460 0.113 0.000 1.150 326 Y HN 0.951 nan 8.280 nan 0.000 0.450 327 G N 2.068 111.010 108.800 0.237 0.000 2.448 327 G HA2 0.068 4.032 3.960 0.007 0.000 0.219 327 G HA3 0.068 4.032 3.960 0.007 0.000 0.219 327 G C 0.629 175.577 174.900 0.080 0.000 1.127 327 G CA 0.711 45.817 45.100 0.010 0.000 0.766 327 G HN 0.809 nan 8.290 nan 0.000 0.552 328 G N -0.905 108.036 108.800 0.236 0.000 2.470 328 G HA2 0.525 4.489 3.960 0.007 0.000 0.320 328 G HA3 0.525 4.489 3.960 0.007 0.000 0.320 328 G C -1.901 173.169 174.900 0.284 0.000 1.245 328 G CA -0.682 44.564 45.100 0.242 0.000 0.935 328 G HN 0.129 nan 8.290 nan 0.000 0.476 329 F N 1.831 121.801 119.950 0.034 0.000 2.605 329 F HA 0.701 5.233 4.527 0.007 0.000 0.320 329 F C -0.757 175.025 175.800 -0.030 0.000 1.159 329 F CA -0.564 57.419 58.000 -0.029 0.000 0.999 329 F CB 2.155 41.132 39.000 -0.039 0.000 1.258 329 F HN 0.502 nan 8.300 nan 0.000 0.464 330 T N 5.029 119.132 114.554 -0.753 0.000 2.923 330 T HA 0.674 5.029 4.350 0.007 0.000 0.311 330 T C -1.691 172.596 174.700 -0.689 0.000 1.183 330 T CA -0.709 61.003 62.100 -0.647 0.000 1.020 330 T CB 2.089 70.809 68.868 -0.247 0.000 1.165 330 T HN 0.376 nan 8.240 nan 0.000 0.482 331 V N 3.376 123.019 119.914 -0.452 0.000 2.488 331 V HA 0.353 4.477 4.120 0.007 0.000 0.293 331 V C -0.256 175.853 176.094 0.025 0.000 1.027 331 V CA -0.995 61.207 62.300 -0.164 0.000 0.862 331 V CB 1.773 33.557 31.823 -0.064 0.000 1.008 331 V HN 0.762 nan 8.190 nan 0.000 0.428 332 Q N 2.821 122.680 119.800 0.099 0.000 2.584 332 Q HA 0.184 4.528 4.340 0.007 0.000 0.218 332 Q C 0.469 176.557 176.000 0.147 0.000 1.079 332 Q CA -0.065 55.802 55.803 0.106 0.000 1.008 332 Q CB 0.514 29.315 28.738 0.106 0.000 1.267 332 Q HN 0.930 nan 8.270 nan 0.000 0.586 333 N N -0.505 118.233 118.700 0.064 0.000 2.263 333 N HA -0.113 4.631 4.740 0.007 0.000 0.239 333 N C 0.698 176.062 175.510 -0.244 0.000 1.317 333 N CA 0.019 53.079 53.050 0.018 0.000 0.909 333 N CB 0.327 38.821 38.487 0.010 0.000 1.171 333 N HN 0.669 nan 8.380 nan 0.000 0.492 334 E N -0.665 119.303 120.200 -0.386 0.000 2.153 334 E HA -0.194 4.160 4.350 0.007 0.000 0.194 334 E C 1.695 178.111 176.600 -0.307 0.000 0.988 334 E CA 1.223 57.199 56.400 -0.706 0.000 0.811 334 E CB -0.310 29.261 29.700 -0.215 0.000 0.746 334 E HN 0.677 nan 8.360 nan 0.000 0.466 335 A N 1.373 124.099 122.820 -0.155 0.000 1.948 335 A HA -0.184 4.140 4.320 0.007 0.000 0.220 335 A C 1.672 179.192 177.584 -0.107 0.000 1.177 335 A CA 1.537 53.514 52.037 -0.100 0.000 0.636 335 A CB -0.423 18.545 19.000 -0.052 0.000 0.815 335 A HN 0.304 nan 8.150 nan 0.000 0.449 336 N N -0.078 118.573 118.700 -0.081 0.000 2.295 336 N HA 0.091 4.835 4.740 0.007 0.000 0.221 336 N C -0.766 174.750 175.510 0.009 0.000 1.129 336 N CA 0.131 53.172 53.050 -0.014 0.000 0.836 336 N CB 0.173 38.704 38.487 0.074 0.000 1.040 336 N HN 0.423 nan 8.380 nan 0.000 0.494 337 K N 0.490 120.827 120.400 -0.105 0.000 3.077 337 K HA -0.227 4.097 4.320 0.007 0.000 0.264 337 K C -0.896 175.900 176.600 0.327 0.000 1.008 337 K CA 0.273 56.579 56.287 0.032 0.000 0.740 337 K CB -1.952 30.461 32.500 -0.145 0.000 1.273 337 K HN 0.311 nan 8.250 nan 0.000 0.477 338 Y N -1.795 118.707 120.300 0.336 0.000 3.225 338 Y HA -0.299 4.255 4.550 0.007 0.000 0.211 338 Y C 0.870 177.095 175.900 0.541 0.000 1.223 338 Y CA 1.347 59.652 58.100 0.342 0.000 1.284 338 Y CB -2.119 36.466 38.460 0.209 0.000 1.367 338 Y HN 0.521 nan 8.280 nan 0.000 0.566 339 Q N 1.074 121.184 119.800 0.517 0.000 2.247 339 Q HA 0.240 4.584 4.340 0.007 0.000 0.288 339 Q C 0.424 176.492 176.000 0.113 0.000 1.079 339 Q CA -0.055 56.005 55.803 0.428 0.000 0.932 339 Q CB 0.421 29.391 28.738 0.386 0.000 1.133 339 Q HN 0.606 nan 8.270 nan 0.000 0.377 340 I N 2.600 123.062 120.570 -0.179 0.000 2.612 340 I HA 0.296 4.470 4.170 0.007 0.000 0.295 340 I C -0.725 175.179 176.117 -0.356 0.000 1.011 340 I CA 0.073 61.029 61.300 -0.573 0.000 1.326 340 I CB 1.288 38.401 38.000 -1.479 0.000 1.427 340 I HN 0.604 nan 8.210 nan 0.000 0.537 341 S N 6.236 121.749 115.700 -0.313 0.000 2.566 341 S HA 0.655 5.129 4.470 0.007 0.000 0.273 341 S C -1.205 173.347 174.600 -0.079 0.000 1.157 341 S CA -0.541 57.560 58.200 -0.166 0.000 0.938 341 S CB 1.255 64.388 63.200 -0.111 0.000 1.087 341 S HN 0.633 nan 8.310 nan 0.000 0.474 342 V N 2.435 122.333 119.914 -0.027 0.000 3.007 342 V HA 0.847 4.971 4.120 0.007 0.000 0.311 342 V C -0.864 175.338 176.094 0.179 0.000 1.120 342 V CA -0.946 61.397 62.300 0.071 0.000 0.980 342 V CB 1.592 33.325 31.823 -0.150 0.000 1.033 342 V HN 0.886 nan 8.190 nan 0.000 0.429 343 N N 0.292 119.172 118.700 0.299 0.000 3.157 343 N HA 0.615 5.360 4.740 0.007 0.000 0.291 343 N C -1.465 174.253 175.510 0.347 0.000 1.515 343 N CA -1.253 51.968 53.050 0.285 0.000 0.807 343 N CB 0.590 39.202 38.487 0.207 0.000 1.672 343 N HN 0.751 nan 8.380 nan 0.000 0.592 344 K N 0.060 120.606 120.400 0.243 0.000 4.116 344 K HA -0.262 4.063 4.320 0.007 0.000 0.277 344 K C -1.358 175.308 176.600 0.111 0.000 0.835 344 K CA 0.395 56.789 56.287 0.178 0.000 0.740 344 K CB -1.477 31.131 32.500 0.180 0.000 1.714 344 K HN 0.466 nan 8.250 nan 0.000 0.433 345 Y N 2.095 122.347 120.300 -0.080 0.000 2.346 345 Y HA 0.275 4.829 4.550 0.007 0.000 0.330 345 Y C 0.378 176.131 175.900 -0.245 0.000 1.178 345 Y CA -0.552 57.293 58.100 -0.424 0.000 1.331 345 Y CB 0.762 38.945 38.460 -0.462 0.000 1.253 345 Y HN 0.353 nan 8.280 nan 0.000 0.529 346 R N 4.282 124.114 120.500 -1.114 0.000 2.523 346 R HA 0.743 5.088 4.340 0.007 0.000 0.278 346 R C -1.273 174.407 176.300 -1.033 0.000 1.150 346 R CA -0.603 54.952 56.100 -0.907 0.000 0.987 346 R CB 1.187 31.183 30.300 -0.506 0.000 1.232 346 R HN 1.066 nan 8.270 nan 0.000 0.424 347 G N 0.299 108.525 108.800 -0.957 0.000 2.316 347 G HA2 0.197 4.162 3.960 0.007 0.000 0.296 347 G HA3 0.197 4.162 3.960 0.007 0.000 0.296 347 G C 0.071 174.827 174.900 -0.239 0.000 1.399 347 G CA -0.193 44.584 45.100 -0.539 0.000 0.833 347 G HN 0.465 nan 8.290 nan 0.000 0.565 348 T N -2.222 112.221 114.554 -0.186 0.000 3.065 348 T HA 0.421 4.775 4.350 0.007 0.000 0.252 348 T C 2.201 176.813 174.700 -0.146 0.000 1.099 348 T CA 1.675 63.695 62.100 -0.134 0.000 1.063 348 T CB 0.518 69.274 68.868 -0.186 0.000 0.948 348 T HN 1.385 nan 8.240 nan 0.000 0.506 349 A N 1.523 124.243 122.820 -0.168 0.000 2.016 349 A HA 0.578 4.903 4.320 0.007 0.000 0.217 349 A C 1.480 179.228 177.584 0.273 0.000 1.162 349 A CA 0.548 52.436 52.037 -0.248 0.000 0.662 349 A CB -0.925 17.725 19.000 -0.584 0.000 0.812 349 A HN 1.493 nan 8.150 nan 0.000 0.450 350 G N -0.965 108.090 108.800 0.425 0.000 2.906 350 G HA2 -0.126 3.839 3.960 0.007 0.000 0.686 350 G HA3 -0.126 3.839 3.960 0.007 0.000 0.686 350 G C -0.506 174.531 174.900 0.228 0.000 1.170 350 G CA -0.163 45.154 45.100 0.362 0.000 0.775 350 G HN 0.568 nan 8.290 nan 0.000 0.630 351 N N 1.344 119.843 118.700 -0.336 0.000 2.968 351 N HA 0.463 5.208 4.740 0.007 0.000 0.271 351 N C 1.601 177.007 175.510 -0.173 0.000 1.174 351 N CA 0.416 53.116 53.050 -0.583 0.000 1.096 351 N CB 0.152 38.077 38.487 -0.937 0.000 1.403 351 N HN 0.909 nan 8.380 nan 0.000 0.522 352 A N 3.306 126.031 122.820 -0.159 0.000 1.968 352 A HA -0.052 4.273 4.320 0.007 0.000 0.217 352 A C 1.922 179.441 177.584 -0.109 0.000 1.169 352 A CA 0.706 52.529 52.037 -0.357 0.000 0.638 352 A CB -0.189 18.168 19.000 -1.071 0.000 0.812 352 A HN 0.636 nan 8.150 nan 0.000 0.446 353 L N -1.390 119.836 121.223 0.004 0.000 2.027 353 L HA -0.149 4.196 4.340 0.007 0.000 0.206 353 L C 2.787 179.687 176.870 0.050 0.000 1.074 353 L CA 1.527 56.416 54.840 0.082 0.000 0.745 353 L CB -0.476 41.540 42.059 -0.071 0.000 0.898 353 L HN 0.421 nan 8.230 nan 0.000 0.433 354 M N -1.227 118.411 119.600 0.063 0.000 2.429 354 M HA -0.024 4.460 4.480 0.007 0.000 0.265 354 M C 1.078 177.379 176.300 0.003 0.000 1.120 354 M CA 0.971 56.300 55.300 0.049 0.000 1.173 354 M CB -0.135 32.538 32.600 0.123 0.000 1.343 354 M HN 0.067 nan 8.290 nan 0.000 0.464 355 D N 0.500 120.886 120.400 -0.024 0.000 2.350 355 D HA 0.228 4.872 4.640 0.007 0.000 0.213 355 D C 1.083 177.348 176.300 -0.059 0.000 1.031 355 D CA 0.654 54.630 54.000 -0.039 0.000 0.861 355 D CB 0.142 40.914 40.800 -0.046 0.000 0.926 355 D HN 0.415 nan 8.370 nan 0.000 0.520 356 G N 1.056 109.808 108.800 -0.079 0.000 2.697 356 G HA2 -0.149 3.815 3.960 0.007 0.000 0.240 356 G HA3 -0.149 3.815 3.960 0.007 0.000 0.240 356 G C 0.140 174.974 174.900 -0.110 0.000 1.346 356 G CA -0.373 44.661 45.100 -0.109 0.000 0.887 356 G HN 0.491 nan 8.290 nan 0.000 0.569 357 A N 0.005 122.757 122.820 -0.113 0.000 2.476 357 A HA 0.583 4.908 4.320 0.007 0.000 0.275 357 A C 1.817 179.370 177.584 -0.053 0.000 1.133 357 A CA 1.296 53.276 52.037 -0.095 0.000 0.797 357 A CB -0.019 18.921 19.000 -0.101 0.000 1.081 357 A HN 2.359 nan 8.150 nan 0.000 0.510 358 S N 2.399 118.081 115.700 -0.030 0.000 2.400 358 S HA -0.257 4.218 4.470 0.007 0.000 0.232 358 S C 1.623 176.223 174.600 0.001 0.000 1.025 358 S CA 1.413 59.612 58.200 -0.003 0.000 0.993 358 S CB -0.331 62.885 63.200 0.027 0.000 0.808 358 S HN 0.843 nan 8.310 nan 0.000 0.478 359 Q N 1.171 120.970 119.800 -0.002 0.000 2.123 359 Q HA 0.207 4.551 4.340 0.007 0.000 0.199 359 Q C 1.177 177.173 176.000 -0.007 0.000 0.966 359 Q CA 0.324 56.128 55.803 0.001 0.000 0.845 359 Q CB -0.758 27.984 28.738 0.006 0.000 0.907 359 Q HN 0.517 nan 8.270 nan 0.000 0.439 360 L N 1.091 122.302 121.223 -0.020 0.000 2.472 360 L HA 0.178 4.523 4.340 0.007 0.000 0.260 360 L C 0.490 177.350 176.870 -0.017 0.000 1.209 360 L CA -0.128 54.698 54.840 -0.022 0.000 0.817 360 L CB 0.373 42.409 42.059 -0.039 0.000 1.106 360 L HN 0.125 nan 8.230 nan 0.000 0.479 361 M N 0.424 120.015 119.600 -0.014 0.000 2.383 361 M HA 0.288 4.772 4.480 0.007 0.000 0.325 361 M C 0.867 177.160 176.300 -0.012 0.000 1.092 361 M CA -0.235 55.058 55.300 -0.010 0.000 0.961 361 M CB 1.073 33.669 32.600 -0.006 0.000 1.672 361 M HN 0.825 nan 8.290 nan 0.000 0.438 362 G N 2.390 111.183 108.800 -0.010 0.000 2.669 362 G HA2 -0.383 3.582 3.960 0.007 0.000 0.365 362 G HA3 -0.383 3.582 3.960 0.007 0.000 0.365 362 G C 1.031 175.924 174.900 -0.012 0.000 1.119 362 G CA 1.416 46.510 45.100 -0.010 0.000 0.908 362 G HN 0.888 nan 8.290 nan 0.000 0.615 363 E N 0.584 120.779 120.200 -0.008 0.000 2.068 363 E HA -0.297 4.058 4.350 0.007 0.000 0.207 363 E C 2.339 178.931 176.600 -0.012 0.000 1.032 363 E CA 2.049 58.445 56.400 -0.007 0.000 0.839 363 E CB -0.373 29.325 29.700 -0.003 0.000 0.758 363 E HN 0.640 nan 8.360 nan 0.000 0.457 364 N N 0.324 119.015 118.700 -0.015 0.000 2.188 364 N HA -0.169 4.575 4.740 0.007 0.000 0.184 364 N C 2.086 177.573 175.510 -0.039 0.000 1.018 364 N CA 1.085 54.121 53.050 -0.022 0.000 0.858 364 N CB -0.496 37.980 38.487 -0.019 0.000 0.989 364 N HN 0.238 nan 8.380 nan 0.000 0.426 365 R N 1.067 121.545 120.500 -0.037 0.000 2.073 365 R HA -0.095 4.249 4.340 0.007 0.000 0.234 365 R C 2.301 178.564 176.300 -0.061 0.000 1.134 365 R CA 1.944 58.014 56.100 -0.050 0.000 0.952 365 R CB -0.367 29.910 30.300 -0.037 0.000 0.850 365 R HN 0.318 nan 8.270 nan 0.000 0.433 366 T N -1.659 112.867 114.554 -0.047 0.000 3.035 366 T HA -0.023 4.331 4.350 0.007 0.000 0.268 366 T C 1.670 176.332 174.700 -0.063 0.000 1.109 366 T CA 0.571 62.640 62.100 -0.052 0.000 1.119 366 T CB 0.073 68.921 68.868 -0.033 0.000 0.900 366 T HN 0.078 nan 8.240 nan 0.000 0.503 367 M N 2.705 122.272 119.600 -0.054 0.000 2.659 367 M HA 0.145 4.630 4.480 0.007 0.000 0.243 367 M C 1.861 178.109 176.300 -0.086 0.000 1.111 367 M CA 0.940 56.211 55.300 -0.047 0.000 1.070 367 M CB -0.876 31.715 32.600 -0.015 0.000 1.525 367 M HN 0.670 nan 8.290 nan 0.000 0.517 368 T N -3.728 110.744 114.554 -0.137 0.000 3.040 368 T HA 0.341 4.695 4.350 0.007 0.000 0.266 368 T C 0.645 175.112 174.700 -0.390 0.000 1.005 368 T CA -0.256 61.708 62.100 -0.227 0.000 0.906 368 T CB 0.216 68.971 68.868 -0.187 0.000 1.082 368 T HN 0.130 nan 8.240 nan 0.000 0.531 369 I N 2.529 122.938 120.570 -0.267 0.000 2.634 369 I HA 0.159 4.333 4.170 0.007 0.000 0.284 369 I C 1.475 177.401 176.117 -0.317 0.000 1.124 369 I CA -0.359 60.802 61.300 -0.232 0.000 1.417 369 I CB 0.675 38.606 38.000 -0.114 0.000 1.396 369 I HN 0.273 nan 8.210 nan 0.000 0.571 370 H N 2.797 121.838 119.070 -0.048 0.000 2.654 370 H HA 0.131 4.691 4.556 0.007 0.000 0.264 370 H C 0.432 175.665 175.328 -0.159 0.000 0.954 370 H CA -0.113 55.888 56.048 -0.079 0.000 1.199 370 H CB 0.177 29.902 29.762 -0.062 0.000 1.446 370 H HN 0.506 nan 8.280 nan 0.000 0.516 371 N N 0.954 119.627 118.700 -0.044 0.000 2.412 371 N HA -0.031 4.713 4.740 0.007 0.000 0.258 371 N C 1.344 176.779 175.510 -0.125 0.000 1.236 371 N CA 1.476 54.466 53.050 -0.101 0.000 0.882 371 N CB 0.570 39.023 38.487 -0.056 0.000 1.066 371 N HN 0.604 nan 8.380 nan 0.000 0.465 372 G N 2.281 110.981 108.800 -0.167 0.000 2.205 372 G HA2 -0.259 3.706 3.960 0.007 0.000 0.261 372 G HA3 -0.259 3.706 3.960 0.007 0.000 0.261 372 G C 0.378 175.092 174.900 -0.310 0.000 0.980 372 G CA 0.329 45.311 45.100 -0.196 0.000 0.632 372 G HN 0.504 nan 8.290 nan 0.000 0.533 373 M N -0.005 119.458 119.600 -0.229 0.000 2.157 373 M HA 0.630 5.114 4.480 0.007 0.000 0.304 373 M C 0.620 176.896 176.300 -0.041 0.000 1.171 373 M CA -0.580 54.605 55.300 -0.192 0.000 1.157 373 M CB -0.394 32.216 32.600 0.017 0.000 1.403 373 M HN 0.009 nan 8.290 nan 0.000 0.473 374 F N -0.296 119.814 119.950 0.267 0.000 2.497 374 F HA 0.478 5.010 4.527 0.007 0.000 0.331 374 F C -0.014 176.008 175.800 0.370 0.000 1.060 374 F CA -1.024 57.196 58.000 0.366 0.000 0.989 374 F CB 0.453 39.583 39.000 0.217 0.000 1.245 374 F HN 0.280 nan 8.300 nan 0.000 0.486 375 F N 0.852 121.047 119.950 0.408 0.000 2.399 375 F HA 0.480 5.012 4.527 0.008 0.000 0.342 375 F C -0.033 175.875 175.800 0.180 0.000 1.106 375 F CA 0.038 57.978 58.000 -0.101 0.000 1.196 375 F CB 0.635 39.484 39.000 -0.251 0.000 1.163 375 F HN 0.272 nan 8.300 nan 0.000 0.547 376 S N 2.411 117.883 115.700 -0.381 0.000 2.614 376 S HA 0.488 4.962 4.470 0.007 0.000 0.288 376 S C -0.629 173.895 174.600 -0.127 0.000 1.137 376 S CA -0.925 57.257 58.200 -0.031 0.000 0.992 376 S CB 1.516 64.703 63.200 -0.022 0.000 1.026 376 S HN 0.717 nan 8.310 nan 0.000 0.486 377 T N -0.274 114.354 114.554 0.123 0.000 2.945 377 T HA 0.456 4.810 4.350 0.007 0.000 0.286 377 T C 1.020 175.758 174.700 0.063 0.000 1.025 377 T CA -0.920 61.221 62.100 0.069 0.000 1.039 377 T CB 0.430 69.422 68.868 0.207 0.000 1.068 377 T HN 0.637 nan 8.240 nan 0.000 0.497 378 Y N 0.986 121.336 120.300 0.083 0.000 2.315 378 Y HA -0.118 4.437 4.550 0.007 0.000 0.288 378 Y C 1.687 177.629 175.900 0.070 0.000 1.154 378 Y CA 1.600 59.732 58.100 0.053 0.000 1.229 378 Y CB -0.958 37.537 38.460 0.059 0.000 0.980 378 Y HN 0.676 nan 8.280 nan 0.000 0.540 379 D N 0.412 120.687 120.400 -0.209 0.000 2.240 379 D HA -0.031 4.613 4.640 0.007 0.000 0.206 379 D C 0.574 176.866 176.300 -0.013 0.000 0.963 379 D CA 0.403 54.350 54.000 -0.087 0.000 0.863 379 D CB -0.267 40.419 40.800 -0.192 0.000 0.973 379 D HN 0.369 nan 8.370 nan 0.000 0.501 380 R N 0.877 121.384 120.500 0.011 0.000 2.337 380 R HA 0.273 4.618 4.340 0.007 0.000 0.319 380 R C -1.679 174.626 176.300 0.008 0.000 0.954 380 R CA -0.512 55.557 56.100 -0.052 0.000 0.840 380 R CB 0.965 31.098 30.300 -0.279 0.000 1.164 380 R HN 0.033 nan 8.270 nan 0.000 0.472 381 D N 2.217 122.614 120.400 -0.005 0.000 2.217 381 D HA 0.201 4.846 4.640 0.007 0.000 0.243 381 D C -0.549 175.664 176.300 -0.145 0.000 1.054 381 D CA -0.547 53.411 54.000 -0.070 0.000 0.838 381 D CB 1.099 41.848 40.800 -0.085 0.000 1.162 381 D HN 0.375 nan 8.370 nan 0.000 0.472 382 N N 3.371 121.938 118.700 -0.222 0.000 2.547 382 N HA 0.098 4.842 4.740 0.007 0.000 0.285 382 N C -1.050 174.339 175.510 -0.203 0.000 1.600 382 N CA -0.369 52.587 53.050 -0.156 0.000 0.872 382 N CB 0.519 39.052 38.487 0.077 0.000 1.412 382 N HN 0.638 nan 8.380 nan 0.000 0.489 383 D N -0.288 119.708 120.400 -0.673 0.000 2.469 383 D HA 0.253 4.897 4.640 0.007 0.000 0.278 383 D C 0.847 176.910 176.300 -0.395 0.000 1.231 383 D CA -0.447 53.291 54.000 -0.437 0.000 1.075 383 D CB 0.102 40.666 40.800 -0.395 0.000 1.121 383 D HN -0.032 nan 8.370 nan 0.000 0.571 384 G N -0.735 108.019 108.800 -0.076 0.000 2.393 384 G HA2 0.519 4.483 3.960 0.007 0.000 0.311 384 G HA3 0.519 4.483 3.960 0.007 0.000 0.311 384 G C -0.828 174.306 174.900 0.390 0.000 1.067 384 G CA -0.956 44.254 45.100 0.184 0.000 1.000 384 G HN 0.605 nan 8.290 nan 0.000 0.422 385 W N 2.289 123.620 121.300 0.051 0.000 2.982 385 W HA 0.535 5.199 4.660 0.007 0.000 0.344 385 W C -1.405 175.131 176.519 0.028 0.000 1.215 385 W CA -1.701 55.664 57.345 0.034 0.000 1.182 385 W CB 1.019 30.496 29.460 0.029 0.000 1.437 385 W HN 0.470 nan 8.180 nan 0.000 0.570 386 L N 1.059 122.239 121.223 -0.072 0.000 2.255 386 L HA 0.555 4.900 4.340 0.007 0.000 0.289 386 L C 0.119 176.682 176.870 -0.513 0.000 1.046 386 L CA -0.500 54.178 54.840 -0.270 0.000 0.816 386 L CB 1.319 43.314 42.059 -0.106 0.000 1.197 386 L HN 0.452 nan 8.230 nan 0.000 0.427 387 T N 1.456 115.576 114.554 -0.723 0.000 4.597 387 T HA -0.004 4.351 4.350 0.007 0.000 0.214 387 T C 1.205 175.728 174.700 -0.294 0.000 0.868 387 T CA 0.537 62.252 62.100 -0.642 0.000 1.157 387 T CB -0.919 67.600 68.868 -0.581 0.000 1.378 387 T HN 0.818 nan 8.240 nan 0.000 1.011 388 S N 1.184 116.760 115.700 -0.208 0.000 3.122 388 S HA 0.232 4.706 4.470 0.007 0.000 0.249 388 S C 0.103 174.664 174.600 -0.064 0.000 1.334 388 S CA -0.851 57.286 58.200 -0.104 0.000 1.251 388 S CB -0.548 62.613 63.200 -0.064 0.000 1.034 388 S HN 0.570 nan 8.310 nan 0.000 0.478 389 D N 1.764 122.119 120.400 -0.074 0.000 3.841 389 D HA -0.145 4.500 4.640 0.007 0.000 0.276 389 D C -2.058 174.248 176.300 0.011 0.000 2.088 389 D CA 1.035 55.017 54.000 -0.030 0.000 1.152 389 D CB -1.053 39.734 40.800 -0.021 0.000 0.944 389 D HN 0.353 nan 8.370 nan 0.000 1.144 390 P HA -0.124 nan 4.420 nan 0.000 0.240 390 P C 0.966 178.290 177.300 0.040 0.000 1.186 390 P CA 1.068 64.197 63.100 0.049 0.000 0.755 390 P CB 0.153 31.876 31.700 0.038 0.000 0.870 391 R N 1.463 121.981 120.500 0.030 0.000 2.247 391 R HA -0.040 4.304 4.340 0.007 0.000 0.179 391 R C 1.100 177.428 176.300 0.046 0.000 0.910 391 R CA 0.837 56.951 56.100 0.024 0.000 1.095 391 R CB -0.417 29.892 30.300 0.014 0.000 0.663 391 R HN -0.061 nan 8.270 nan 0.000 0.538 392 K N 1.524 121.971 120.400 0.079 0.000 2.349 392 K HA 0.026 4.350 4.320 0.007 0.000 0.288 392 K C -1.257 175.478 176.600 0.226 0.000 1.058 392 K CA 0.417 56.776 56.287 0.119 0.000 0.953 392 K CB 0.679 33.255 32.500 0.126 0.000 0.997 392 K HN 0.333 nan 8.250 nan 0.000 0.477 393 Q N 3.677 123.543 119.800 0.110 0.000 2.284 393 Q HA 0.170 4.514 4.340 0.007 0.000 0.269 393 Q C 0.257 176.192 176.000 -0.108 0.000 1.026 393 Q CA -0.848 54.976 55.803 0.035 0.000 0.831 393 Q CB 1.816 30.577 28.738 0.037 0.000 1.322 393 Q HN 0.762 nan 8.270 nan 0.000 0.419 394 c N 0.535 118.980 118.600 -0.258 0.000 2.432 394 c HA -0.043 4.531 4.570 0.007 0.000 0.277 394 c C 1.487 175.211 174.090 -0.610 0.000 1.249 394 c CA 0.660 56.745 56.329 -0.407 0.000 1.725 394 c CB -0.092 42.080 42.510 -0.562 0.000 2.028 394 c HN 0.718 nan 8.230 nan 0.000 0.477 395 S N 0.625 115.901 115.700 -0.707 0.000 2.513 395 S HA 0.446 4.920 4.470 0.007 0.000 0.276 395 S C -0.123 174.430 174.600 -0.078 0.000 1.254 395 S CA 0.047 57.996 58.200 -0.418 0.000 1.053 395 S CB 0.151 63.194 63.200 -0.262 0.000 0.958 395 S HN 0.352 nan 8.310 nan 0.000 0.491 396 K N 2.378 122.803 120.400 0.041 0.000 2.092 396 K HA 0.341 4.666 4.320 0.007 0.000 0.252 396 K C -0.785 175.823 176.600 0.013 0.000 0.988 396 K CA -0.851 55.482 56.287 0.077 0.000 0.837 396 K CB 0.356 32.864 32.500 0.013 0.000 1.493 396 K HN 0.737 nan 8.250 nan 0.000 0.449 397 E N 1.867 122.048 120.200 -0.031 0.000 2.585 397 E HA -0.104 4.250 4.350 0.007 0.000 0.252 397 E C -0.475 176.015 176.600 -0.183 0.000 0.981 397 E CA 0.821 57.055 56.400 -0.276 0.000 0.943 397 E CB -0.027 29.655 29.700 -0.030 0.000 0.923 397 E HN 0.473 nan 8.360 nan 0.000 0.486 398 D N 1.205 121.424 120.400 -0.300 0.000 3.067 398 D HA -0.153 4.491 4.640 0.007 0.000 0.216 398 D C 0.200 176.521 176.300 0.035 0.000 1.162 398 D CA 1.510 55.463 54.000 -0.078 0.000 0.960 398 D CB -0.619 40.131 40.800 -0.084 0.000 1.129 398 D HN 0.595 nan 8.370 nan 0.000 0.408 399 G N -0.673 108.169 108.800 0.071 0.000 2.444 399 G HA2 0.546 4.511 3.960 0.007 0.000 0.268 399 G HA3 0.546 4.511 3.960 0.007 0.000 0.268 399 G C 0.688 175.717 174.900 0.214 0.000 1.203 399 G CA -0.137 45.039 45.100 0.126 0.000 0.835 399 G HN 0.339 nan 8.290 nan 0.000 0.543 400 G N -0.329 108.595 108.800 0.206 0.000 2.544 400 G HA2 0.502 4.466 3.960 0.007 0.000 0.242 400 G HA3 0.502 4.466 3.960 0.007 0.000 0.242 400 G C 0.577 175.569 174.900 0.153 0.000 1.247 400 G CA 0.203 45.453 45.100 0.250 0.000 0.840 400 G HN 0.817 nan 8.290 nan 0.000 0.578 401 G N -0.435 108.256 108.800 -0.181 0.000 2.415 401 G HA2 0.495 4.459 3.960 0.007 0.000 0.269 401 G HA3 0.495 4.459 3.960 0.007 0.000 0.269 401 G C -0.693 173.639 174.900 -0.948 0.000 1.209 401 G CA -0.512 44.129 45.100 -0.765 0.000 0.835 401 G HN 0.678 nan 8.290 nan 0.000 0.534 402 W N 2.227 122.531 121.300 -1.660 0.000 2.881 402 W HA 0.307 4.972 4.660 0.007 0.000 0.380 402 W C -1.444 174.197 176.519 -1.463 0.000 1.170 402 W CA -1.217 55.156 57.345 -1.620 0.000 1.171 402 W CB 0.935 29.614 29.460 -1.302 0.000 1.464 402 W HN 0.428 nan 8.180 nan 0.000 0.574 403 W N 4.301 124.597 121.300 -1.674 0.000 2.120 403 W HA 0.254 4.919 4.660 0.007 0.000 0.371 403 W C -1.149 175.085 176.519 -0.475 0.000 0.865 403 W CA -0.406 56.428 57.345 -0.852 0.000 1.529 403 W CB -0.654 28.392 29.460 -0.690 0.000 1.623 403 W HN 0.072 nan 8.180 nan 0.000 0.325 404 Y N 1.913 122.233 120.300 0.034 0.000 2.309 404 Y HA 0.024 4.579 4.550 0.008 0.000 0.327 404 Y C 1.138 177.069 175.900 0.053 0.000 1.172 404 Y CA 0.363 58.570 58.100 0.179 0.000 1.280 404 Y CB 0.610 39.120 38.460 0.083 0.000 1.234 404 Y HN 0.249 nan 8.280 nan 0.000 0.512 405 N N 1.579 120.383 118.700 0.174 0.000 2.586 405 N HA 0.110 4.854 4.740 0.007 0.000 0.275 405 N C 0.030 175.577 175.510 0.061 0.000 1.314 405 N CA -0.325 52.744 53.050 0.031 0.000 0.820 405 N CB 0.225 38.655 38.487 -0.095 0.000 1.138 405 N HN 0.633 nan 8.380 nan 0.000 0.410 406 R N 0.470 120.993 120.500 0.038 0.000 4.680 406 R HA 0.307 4.652 4.340 0.007 0.000 0.222 406 R C -0.493 175.849 176.300 0.071 0.000 1.803 406 R CA 0.008 56.149 56.100 0.067 0.000 1.560 406 R CB -1.229 29.107 30.300 0.060 0.000 1.412 406 R HN 0.566 nan 8.270 nan 0.000 0.815 407 c N -1.256 117.424 118.600 0.134 0.000 0.168 407 c HA -0.178 4.397 4.570 0.007 0.000 0.017 407 c C -0.505 173.829 174.090 0.408 0.000 0.171 407 c CA 0.032 56.531 56.329 0.282 0.000 0.499 407 c CB -1.211 41.425 42.510 0.209 0.000 3.212 407 c HN 0.880 nan 8.230 nan 0.000 1.118 408 H N 0.394 119.609 119.070 0.241 0.000 2.941 408 H HA 0.754 5.314 4.556 0.007 0.000 0.344 408 H C -0.055 175.333 175.328 0.100 0.000 1.235 408 H CA -0.030 56.180 56.048 0.271 0.000 1.149 408 H CB 1.443 31.480 29.762 0.458 0.000 1.885 408 H HN 1.386 nan 8.280 nan 0.000 0.558 409 A N -0.026 122.932 122.820 0.230 0.000 2.377 409 A HA 0.648 4.973 4.320 0.007 0.000 0.209 409 A C 0.301 177.874 177.584 -0.018 0.000 1.359 409 A CA 0.562 52.578 52.037 -0.034 0.000 1.026 409 A CB 0.300 19.243 19.000 -0.095 0.000 1.224 409 A HN 1.047 nan 8.150 nan 0.000 0.528 410 A N -0.034 122.927 122.820 0.234 0.000 2.488 410 A HA 0.670 4.995 4.320 0.007 0.000 0.298 410 A C -1.492 175.945 177.584 -0.246 0.000 1.044 410 A CA -0.456 51.530 52.037 -0.084 0.000 0.693 410 A CB 0.981 19.678 19.000 -0.504 0.000 1.272 410 A HN 0.086 nan 8.150 nan 0.000 0.402 411 N N 2.237 120.704 118.700 -0.390 0.000 2.707 411 N HA 0.407 5.152 4.740 0.007 0.000 0.249 411 N C -2.627 172.526 175.510 -0.594 0.000 1.299 411 N CA -1.561 50.995 53.050 -0.825 0.000 0.769 411 N CB 1.880 39.935 38.487 -0.721 0.000 1.236 411 N HN 0.163 nan 8.380 nan 0.000 0.524 412 P HA 0.072 nan 4.420 nan 0.000 0.223 412 P C 0.131 177.220 177.300 -0.351 0.000 1.151 412 P CA 0.866 63.733 63.100 -0.389 0.000 0.787 412 P CB 0.383 31.890 31.700 -0.321 0.000 0.788 413 N N -1.019 117.443 118.700 -0.397 0.000 2.251 413 N HA 0.120 4.864 4.740 0.007 0.000 0.217 413 N C 1.112 176.546 175.510 -0.126 0.000 1.124 413 N CA 0.129 53.057 53.050 -0.202 0.000 0.843 413 N CB -0.168 38.370 38.487 0.085 0.000 1.024 413 N HN 0.054 nan 8.380 nan 0.000 0.501 414 G N 0.234 108.917 108.800 -0.195 0.000 2.479 414 G HA2 0.104 4.068 3.960 0.007 0.000 0.275 414 G HA3 0.104 4.068 3.960 0.007 0.000 0.275 414 G C 0.213 175.077 174.900 -0.061 0.000 1.421 414 G CA -0.436 44.603 45.100 -0.102 0.000 1.059 414 G HN 0.092 nan 8.290 nan 0.000 0.535 415 R N -0.986 119.476 120.500 -0.063 0.000 2.349 415 R HA 0.129 4.473 4.340 0.007 0.000 0.299 415 R C -1.218 174.962 176.300 -0.201 0.000 1.027 415 R CA -0.488 55.512 56.100 -0.166 0.000 0.958 415 R CB 1.335 31.426 30.300 -0.349 0.000 1.047 415 R HN 0.510 nan 8.270 nan 0.000 0.468 416 Y N 3.532 123.682 120.300 -0.250 0.000 2.636 416 Y HA 0.097 4.651 4.550 0.007 0.000 0.341 416 Y C -0.740 175.081 175.900 -0.133 0.000 1.169 416 Y CA -0.194 57.838 58.100 -0.113 0.000 1.498 416 Y CB -0.234 38.223 38.460 -0.006 0.000 1.362 416 Y HN 0.408 nan 8.280 nan 0.000 0.494 417 Y N 3.420 123.567 120.300 -0.254 0.000 2.319 417 Y HA 0.007 4.562 4.550 0.007 0.000 0.328 417 Y C 0.352 176.098 175.900 -0.257 0.000 1.133 417 Y CA -0.475 57.496 58.100 -0.215 0.000 1.265 417 Y CB 0.486 38.721 38.460 -0.375 0.000 1.218 417 Y HN 0.527 nan 8.280 nan 0.000 0.508 418 W N 3.269 124.489 121.300 -0.133 0.000 2.272 418 W HA 0.360 5.025 4.660 0.007 0.000 0.318 418 W C 0.768 176.760 176.519 -0.879 0.000 1.255 418 W CA 0.674 57.810 57.345 -0.348 0.000 1.200 418 W CB 1.185 30.593 29.460 -0.087 0.000 1.170 418 W HN 0.833 nan 8.180 nan 0.000 0.549 419 G N 2.596 109.857 108.800 -2.565 0.000 2.225 419 G HA2 -0.252 3.713 3.960 0.007 0.000 0.254 419 G HA3 -0.252 3.713 3.960 0.007 0.000 0.254 419 G C 0.986 174.546 174.900 -2.233 0.000 0.988 419 G CA 0.609 44.489 45.100 -2.033 0.000 0.625 419 G HN 1.849 nan 8.290 nan 0.000 0.527 420 G N -1.268 106.313 108.800 -2.030 0.000 2.168 420 G HA2 -0.186 3.779 3.960 0.007 0.000 0.257 420 G HA3 -0.186 3.779 3.960 0.007 0.000 0.257 420 G C 0.034 174.324 174.900 -1.017 0.000 0.997 420 G CA 1.300 45.614 45.100 -1.310 0.000 0.708 420 G HN 1.317 nan 8.290 nan 0.000 0.520 421 Q N -0.850 118.615 119.800 -0.559 0.000 2.304 421 Q HA 0.612 4.956 4.340 0.007 0.000 0.270 421 Q C -0.556 175.415 176.000 -0.047 0.000 1.035 421 Q CA -0.750 54.909 55.803 -0.240 0.000 0.781 421 Q CB 2.216 30.829 28.738 -0.209 0.000 1.261 421 Q HN 0.745 nan 8.270 nan 0.000 0.444 422 Y N -1.454 118.720 120.300 -0.211 0.000 2.689 422 Y HA 0.817 5.372 4.550 0.007 0.000 0.333 422 Y C -0.695 175.131 175.900 -0.122 0.000 1.190 422 Y CA -1.137 56.809 58.100 -0.257 0.000 1.063 422 Y CB 1.102 39.159 38.460 -0.673 0.000 1.294 422 Y HN 0.478 nan 8.280 nan 0.000 0.466 423 T N -2.370 112.065 114.554 -0.199 0.000 2.883 423 T HA 0.262 4.616 4.350 0.007 0.000 0.296 423 T C 0.413 174.897 174.700 -0.359 0.000 1.117 423 T CA -0.513 61.314 62.100 -0.454 0.000 1.006 423 T CB 1.109 69.662 68.868 -0.525 0.000 1.191 423 T HN 1.168 nan 8.240 nan 0.000 0.508 424 W N 1.672 122.704 121.300 -0.447 0.000 2.350 424 W HA -0.116 4.548 4.660 0.007 0.000 0.289 424 W C 0.614 177.135 176.519 0.004 0.000 1.215 424 W CA 1.817 59.079 57.345 -0.138 0.000 1.236 424 W CB -1.351 27.969 29.460 -0.232 0.000 1.130 424 W HN 0.781 nan 8.180 nan 0.000 0.541 425 D N 0.381 120.079 120.400 -1.170 0.000 2.317 425 D HA -0.125 4.520 4.640 0.007 0.000 0.211 425 D C 1.968 178.063 176.300 -0.340 0.000 0.966 425 D CA 0.930 54.426 54.000 -0.839 0.000 0.876 425 D CB -0.907 39.171 40.800 -1.205 0.000 0.927 425 D HN 0.252 nan 8.370 nan 0.000 0.519 426 M N 0.559 120.015 119.600 -0.241 0.000 2.325 426 M HA 0.159 4.644 4.480 0.007 0.000 0.265 426 M C 1.142 177.525 176.300 0.138 0.000 1.094 426 M CA 0.315 55.598 55.300 -0.029 0.000 1.161 426 M CB 0.075 32.676 32.600 0.003 0.000 1.358 426 M HN -0.064 nan 8.290 nan 0.000 0.446 427 A N 1.176 124.121 122.820 0.208 0.000 2.520 427 A HA -0.017 4.308 4.320 0.007 0.000 0.245 427 A C 1.180 178.878 177.584 0.189 0.000 1.072 427 A CA 0.140 52.377 52.037 0.333 0.000 0.761 427 A CB 0.094 19.393 19.000 0.499 0.000 1.004 427 A HN 0.419 nan 8.150 nan 0.000 0.499 428 K N 0.674 121.121 120.400 0.078 0.000 2.074 428 K HA -0.204 4.120 4.320 0.007 0.000 0.209 428 K C 0.481 177.000 176.600 -0.136 0.000 1.048 428 K CA 1.954 58.157 56.287 -0.140 0.000 0.926 428 K CB -0.127 32.130 32.500 -0.405 0.000 0.713 428 K HN 0.890 nan 8.250 nan 0.000 0.444 429 H N -1.928 117.245 119.070 0.171 0.000 2.592 429 H HA 0.209 4.770 4.556 0.007 0.000 0.279 429 H C 0.829 176.293 175.328 0.227 0.000 1.089 429 H CA 0.498 56.644 56.048 0.163 0.000 1.150 429 H CB 1.041 30.878 29.762 0.126 0.000 1.575 429 H HN 0.484 nan 8.280 nan 0.000 0.547 430 G N 1.813 110.838 108.800 0.374 0.000 2.153 430 G HA2 -0.330 3.634 3.960 0.007 0.000 0.252 430 G HA3 -0.330 3.634 3.960 0.007 0.000 0.252 430 G C 0.753 175.980 174.900 0.544 0.000 0.994 430 G CA 0.927 46.305 45.100 0.462 0.000 0.698 430 G HN 0.583 nan 8.290 nan 0.000 0.521 431 T N -3.410 111.446 114.554 0.503 0.000 2.876 431 T HA 0.585 4.940 4.350 0.007 0.000 0.277 431 T C 0.180 175.096 174.700 0.361 0.000 0.997 431 T CA -0.069 62.301 62.100 0.450 0.000 0.966 431 T CB 1.481 70.536 68.868 0.310 0.000 1.312 431 T HN -0.145 nan 8.240 nan 0.000 0.598 432 D N 0.703 121.141 120.400 0.062 0.000 2.856 432 D HA 0.099 4.743 4.640 0.007 0.000 0.242 432 D C 0.825 177.224 176.300 0.166 0.000 1.226 432 D CA -0.032 53.885 54.000 -0.138 0.000 0.855 432 D CB -0.474 40.284 40.800 -0.069 0.000 1.065 432 D HN 0.369 nan 8.370 nan 0.000 0.462 433 D N 0.267 120.826 120.400 0.265 0.000 2.200 433 D HA -0.167 4.477 4.640 0.007 0.000 0.192 433 D C 1.289 177.659 176.300 0.116 0.000 1.008 433 D CA 0.803 54.925 54.000 0.203 0.000 0.872 433 D CB -0.039 40.951 40.800 0.316 0.000 0.923 433 D HN 0.333 nan 8.370 nan 0.000 0.447 434 G N 0.012 108.847 108.800 0.059 0.000 2.855 434 G HA2 0.061 4.025 3.960 0.007 0.000 0.248 434 G HA3 0.061 4.025 3.960 0.007 0.000 0.248 434 G C 0.167 175.064 174.900 -0.005 0.000 1.243 434 G CA -0.451 44.638 45.100 -0.019 0.000 0.881 434 G HN 0.097 nan 8.290 nan 0.000 0.598 435 V N 1.214 121.127 119.914 -0.002 0.000 2.153 435 V HA 0.133 4.257 4.120 0.007 0.000 0.250 435 V C 0.559 176.710 176.094 0.094 0.000 1.334 435 V CA -0.286 62.003 62.300 -0.018 0.000 1.249 435 V CB -0.064 31.745 31.823 -0.025 0.000 1.371 435 V HN 0.381 nan 8.190 nan 0.000 0.498 436 V N 2.675 122.647 119.914 0.096 0.000 2.785 436 V HA 0.412 4.536 4.120 0.007 0.000 0.300 436 V C -0.124 176.155 176.094 0.309 0.000 1.062 436 V CA -0.429 61.998 62.300 0.211 0.000 1.029 436 V CB 1.946 33.891 31.823 0.203 0.000 1.024 436 V HN 0.884 nan 8.190 nan 0.000 0.477 437 W N 5.501 126.894 121.300 0.155 0.000 2.113 437 W HA 0.266 4.931 4.660 0.007 0.000 0.290 437 W C 0.318 176.942 176.519 0.176 0.000 1.033 437 W CA -0.639 56.809 57.345 0.171 0.000 1.156 437 W CB 1.262 30.851 29.460 0.215 0.000 1.109 437 W HN 0.621 nan 8.180 nan 0.000 0.290 438 M N 1.311 120.921 119.600 0.016 0.000 2.108 438 M HA -0.300 4.185 4.480 0.007 0.000 0.257 438 M C 1.653 177.999 176.300 0.078 0.000 1.071 438 M CA 2.011 57.318 55.300 0.012 0.000 1.093 438 M CB -0.421 32.126 32.600 -0.090 0.000 1.345 438 M HN 0.287 nan 8.290 nan 0.000 0.403 439 N N -1.074 117.632 118.700 0.010 0.000 2.430 439 N HA -0.205 4.539 4.740 0.007 0.000 0.186 439 N C 1.247 177.015 175.510 0.431 0.000 1.032 439 N CA 1.211 54.365 53.050 0.173 0.000 0.893 439 N CB -0.001 38.568 38.487 0.137 0.000 0.957 439 N HN 0.467 nan 8.380 nan 0.000 0.442 440 W N 1.247 122.755 121.300 0.347 0.000 3.305 440 W HA 0.217 4.881 4.660 0.008 0.000 0.252 440 W C 1.279 177.845 176.519 0.077 0.000 0.929 440 W CA 0.763 58.243 57.345 0.224 0.000 2.186 440 W CB -0.126 29.477 29.460 0.239 0.000 1.174 440 W HN -0.357 nan 8.180 nan 0.000 0.589 441 K N 0.974 121.353 120.400 -0.034 0.000 2.372 441 K HA 0.334 4.658 4.320 0.007 0.000 0.200 441 K C 0.702 177.257 176.600 -0.075 0.000 1.022 441 K CA 0.686 56.764 56.287 -0.348 0.000 1.125 441 K CB 0.137 32.220 32.500 -0.695 0.000 0.855 441 K HN 0.324 nan 8.250 nan 0.000 0.524 442 G N 1.413 110.240 108.800 0.045 0.000 2.692 442 G HA2 -0.272 3.692 3.960 0.007 0.000 0.248 442 G HA3 -0.272 3.692 3.960 0.007 0.000 0.248 442 G C -0.142 174.773 174.900 0.025 0.000 1.340 442 G CA -0.283 44.838 45.100 0.036 0.000 0.896 442 G HN 0.233 nan 8.290 nan 0.000 0.570 443 S N -0.626 115.035 115.700 -0.065 0.000 2.624 443 S HA 0.435 4.909 4.470 0.007 0.000 0.263 443 S C 0.257 174.673 174.600 -0.308 0.000 1.287 443 S CA 0.981 58.978 58.200 -0.338 0.000 0.990 443 S CB 0.258 63.078 63.200 -0.633 0.000 0.950 443 S HN 1.461 nan 8.310 nan 0.000 0.561 444 W N -1.147 120.048 121.300 -0.174 0.000 4.706 444 W HA -0.209 4.455 4.660 0.008 0.000 0.366 444 W C -0.482 175.923 176.519 -0.190 0.000 1.382 444 W CA 0.198 57.145 57.345 -0.663 0.000 0.832 444 W CB -1.952 27.190 29.460 -0.530 0.000 2.504 444 W HN 0.610 nan 8.180 nan 0.000 1.403 445 Y N 1.048 121.443 120.300 0.159 0.000 2.294 445 Y HA 0.454 5.008 4.550 0.007 0.000 0.329 445 Y C -0.244 175.812 175.900 0.260 0.000 1.135 445 Y CA -1.444 56.776 58.100 0.200 0.000 1.213 445 Y CB 1.023 39.520 38.460 0.061 0.000 1.141 445 Y HN -0.068 nan 8.280 nan 0.000 0.446 446 S N 7.707 123.460 115.700 0.088 0.000 2.400 446 S HA 0.407 4.882 4.470 0.007 0.000 0.295 446 S C 0.212 174.905 174.600 0.155 0.000 1.113 446 S CA -0.882 57.366 58.200 0.079 0.000 1.064 446 S CB -0.122 63.044 63.200 -0.056 0.000 0.990 446 S HN 0.606 nan 8.310 nan 0.000 0.502 447 M N 3.917 123.679 119.600 0.271 0.000 2.231 447 M HA 0.080 4.565 4.480 0.007 0.000 0.299 447 M C 1.759 177.994 176.300 -0.108 0.000 1.076 447 M CA 0.419 55.876 55.300 0.261 0.000 1.152 447 M CB -0.251 32.483 32.600 0.223 0.000 1.414 447 M HN 0.799 nan 8.290 nan 0.000 0.439 448 R N 0.937 121.110 120.500 -0.545 0.000 2.075 448 R HA 0.045 4.390 4.340 0.007 0.000 0.226 448 R C -0.038 176.022 176.300 -0.400 0.000 1.114 448 R CA 1.154 56.578 56.100 -1.126 0.000 0.972 448 R CB 0.511 29.973 30.300 -1.398 0.000 0.869 448 R HN 0.553 nan 8.270 nan 0.000 0.437 449 K N 0.411 120.678 120.400 -0.221 0.000 2.427 449 K HA 0.317 4.641 4.320 0.007 0.000 0.252 449 K C -1.475 175.080 176.600 -0.075 0.000 0.931 449 K CA -0.769 55.449 56.287 -0.114 0.000 0.793 449 K CB 2.328 34.745 32.500 -0.138 0.000 1.211 449 K HN -0.074 nan 8.250 nan 0.000 0.426 450 M N 1.551 121.108 119.600 -0.071 0.000 2.277 450 M HA 0.287 4.772 4.480 0.007 0.000 0.282 450 M C -1.795 174.443 176.300 -0.102 0.000 1.074 450 M CA -0.073 55.173 55.300 -0.089 0.000 0.954 450 M CB 2.065 34.631 32.600 -0.056 0.000 1.672 450 M HN 0.587 nan 8.290 nan 0.000 0.471 451 S N 4.625 120.246 115.700 -0.132 0.000 2.564 451 S HA 0.915 5.390 4.470 0.007 0.000 0.274 451 S C -1.002 173.513 174.600 -0.140 0.000 1.124 451 S CA -0.980 57.142 58.200 -0.130 0.000 0.869 451 S CB 1.890 65.004 63.200 -0.144 0.000 1.105 451 S HN 0.802 nan 8.310 nan 0.000 0.472 452 M N 2.414 121.942 119.600 -0.121 0.000 2.204 452 M HA 0.487 4.971 4.480 0.007 0.000 0.293 452 M C -1.186 175.033 176.300 -0.136 0.000 0.994 452 M CA -0.420 54.806 55.300 -0.124 0.000 0.925 452 M CB 2.394 34.978 32.600 -0.026 0.000 1.577 452 M HN 0.947 nan 8.290 nan 0.000 0.439 453 K N 3.690 123.997 120.400 -0.155 0.000 2.508 453 K HA 0.875 5.199 4.320 0.007 0.000 0.260 453 K C -1.146 175.512 176.600 0.097 0.000 0.949 453 K CA -0.939 55.337 56.287 -0.017 0.000 0.834 453 K CB 2.727 35.230 32.500 0.004 0.000 1.365 453 K HN 0.780 nan 8.250 nan 0.000 0.437 454 I N -2.124 118.596 120.570 0.249 0.000 3.264 454 I HA 0.725 4.899 4.170 0.007 0.000 0.309 454 I C -0.992 175.225 176.117 0.167 0.000 1.099 454 I CA -1.293 60.160 61.300 0.254 0.000 0.989 454 I CB 2.411 40.506 38.000 0.158 0.000 1.250 454 I HN 0.847 nan 8.210 nan 0.000 0.478 455 R N 1.597 122.039 120.500 -0.095 0.000 2.858 455 R HA 0.405 4.749 4.340 0.007 0.000 0.252 455 R C -3.169 172.919 176.300 -0.355 0.000 1.063 455 R CA -0.991 54.859 56.100 -0.416 0.000 0.955 455 R CB 2.283 31.952 30.300 -1.051 0.000 1.259 455 R HN 0.410 nan 8.270 nan 0.000 0.477 456 P HA 0.094 nan 4.420 nan 0.000 0.271 456 P C -0.054 176.994 177.300 -0.420 0.000 1.216 456 P CA -0.351 62.474 63.100 -0.459 0.000 0.776 456 P CB 0.281 31.476 31.700 -0.842 0.000 0.881 457 F N 4.224 124.033 119.950 -0.235 0.000 2.031 457 F HA -0.052 4.480 4.527 0.007 0.000 0.295 457 F C 0.843 176.673 175.800 0.049 0.000 1.133 457 F CA 0.992 58.953 58.000 -0.064 0.000 1.188 457 F CB -0.811 38.225 39.000 0.059 0.000 0.974 457 F HN 0.164 nan 8.300 nan 0.000 0.473 458 F N 0.546 120.595 119.950 0.164 0.000 2.797 458 F HA -0.194 4.337 4.527 0.007 0.000 0.273 458 F C -1.457 174.306 175.800 -0.061 0.000 1.020 458 F CA -0.584 57.427 58.000 0.019 0.000 0.961 458 F CB -2.995 36.016 39.000 0.019 0.000 1.020 458 F HN 0.039 nan 8.300 nan 0.000 0.840 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.943 63.100 -0.262 0.000 0.800 459 P CB 0.000 31.370 31.700 -0.550 0.000 0.726