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 1fza_1_E 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 FPQ 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 0.000 176.527 176.600 -0.121 0.000 0.988 148 K CA 0.000 56.197 56.287 -0.150 0.000 0.838 148 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 149 H N 1.463 120.375 119.070 -0.264 0.000 2.638 149 H HA 0.339 4.894 4.556 -0.000 0.000 0.293 149 H C 0.023 174.833 175.328 -0.863 0.000 1.316 149 H CA -0.664 55.107 56.048 -0.461 0.000 1.099 149 H CB 0.312 29.833 29.762 -0.401 0.000 1.515 149 H HN 0.266 nan 8.280 nan 0.000 0.505 150 Q N 0.595 120.205 119.800 -0.316 0.000 2.365 150 Q HA 0.123 4.463 4.340 -0.000 0.000 0.203 150 Q C 0.769 176.682 176.000 -0.145 0.000 0.929 150 Q CA 0.148 55.778 55.803 -0.288 0.000 0.948 150 Q CB 0.409 29.077 28.738 -0.117 0.000 1.043 150 Q HN 0.463 nan 8.270 nan 0.000 0.505 151 L N -0.623 120.528 121.223 -0.121 0.000 2.515 151 L HA -0.026 4.314 4.340 -0.000 0.000 0.223 151 L C 1.746 178.692 176.870 0.127 0.000 1.079 151 L CA 0.426 55.272 54.840 0.011 0.000 0.857 151 L CB -0.686 41.379 42.059 0.010 0.000 1.050 151 L HN 0.170 nan 8.230 nan 0.000 0.476 152 Y N -0.050 120.267 120.300 0.027 0.000 2.569 152 Y HA -0.003 4.547 4.550 -0.000 0.000 0.293 152 Y C 1.031 176.924 175.900 -0.013 0.000 1.144 152 Y CA -1.041 57.064 58.100 0.008 0.000 1.321 152 Y CB -2.058 36.403 38.460 0.001 0.000 0.982 152 Y HN 0.021 nan 8.280 nan 0.000 0.558 153 I N 4.616 125.523 120.570 0.561 0.000 3.197 153 I HA -0.193 3.977 4.170 -0.000 0.000 0.293 153 I C -0.335 175.842 176.117 0.099 0.000 1.227 153 I CA 0.849 62.310 61.300 0.269 0.000 1.369 153 I CB -0.369 37.742 38.000 0.186 0.000 1.441 153 I HN 0.240 nan 8.210 nan 0.000 0.539 154 D N 4.603 125.011 120.400 0.014 0.000 2.551 154 D HA 0.056 4.696 4.640 -0.000 0.000 0.223 154 D C 0.952 177.248 176.300 -0.006 0.000 1.144 154 D CA -0.466 53.527 54.000 -0.011 0.000 1.025 154 D CB 0.321 41.087 40.800 -0.057 0.000 1.085 154 D HN 0.623 nan 8.370 nan 0.000 0.506 155 E N 0.108 120.316 120.200 0.013 0.000 2.216 155 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 155 E C 1.716 178.317 176.600 0.003 0.000 0.988 155 E CA 1.022 57.428 56.400 0.009 0.000 0.834 155 E CB -0.625 29.085 29.700 0.017 0.000 0.772 155 E HN 0.342 nan 8.360 nan 0.000 0.479 156 T N -1.188 113.368 114.554 0.004 0.000 2.759 156 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 156 T C 1.997 176.693 174.700 -0.006 0.000 1.042 156 T CA 1.294 63.394 62.100 0.001 0.000 1.140 156 T CB -0.844 68.027 68.868 0.003 0.000 0.864 156 T HN 0.064 nan 8.240 nan 0.000 0.455 157 V N 2.819 122.725 119.914 -0.013 0.000 2.343 157 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 157 V C 2.883 178.967 176.094 -0.016 0.000 1.051 157 V CA 2.008 64.297 62.300 -0.019 0.000 1.036 157 V CB -0.840 30.964 31.823 -0.032 0.000 0.654 157 V HN 0.657 nan 8.190 nan 0.000 0.451 158 N N -0.101 118.591 118.700 -0.013 0.000 2.520 158 N HA -0.082 4.658 4.740 -0.000 0.000 0.185 158 N C 0.730 176.236 175.510 -0.007 0.000 1.068 158 N CA 1.124 54.168 53.050 -0.010 0.000 0.911 158 N CB 0.149 38.631 38.487 -0.008 0.000 0.961 158 N HN 0.442 nan 8.380 nan 0.000 0.446 159 S N -0.108 115.588 115.700 -0.006 0.000 2.617 159 S HA 0.188 4.658 4.470 -0.000 0.000 0.237 159 S C 0.206 174.803 174.600 -0.005 0.000 1.142 159 S CA -0.749 57.448 58.200 -0.004 0.000 1.167 159 S CB 0.262 63.461 63.200 -0.002 0.000 1.068 159 S HN 0.575 nan 8.310 nan 0.000 0.470 160 N N 0.399 119.095 118.700 -0.007 0.000 2.072 160 N HA 0.264 5.003 4.740 -0.000 0.000 0.246 160 N C 1.047 176.552 175.510 -0.009 0.000 1.215 160 N CA -0.077 52.969 53.050 -0.007 0.000 0.799 160 N CB -0.077 38.405 38.487 -0.009 0.000 1.407 160 N HN 0.222 nan 8.380 nan 0.000 0.489 161 I N 1.505 122.069 120.570 -0.010 0.000 2.361 161 I HA -0.022 4.148 4.170 -0.000 0.000 0.251 161 I C -1.064 175.048 176.117 -0.009 0.000 1.133 161 I CA 0.855 62.148 61.300 -0.011 0.000 1.413 161 I CB -0.452 37.541 38.000 -0.012 0.000 1.073 161 I HN 0.174 nan 8.210 nan 0.000 0.424 162 P HA -0.122 nan 4.420 nan 0.000 0.223 162 P C 1.362 178.658 177.300 -0.006 0.000 1.144 162 P CA 1.272 64.368 63.100 -0.006 0.000 0.783 162 P CB -0.054 31.643 31.700 -0.005 0.000 0.771 163 T N -0.808 113.743 114.554 -0.006 0.000 2.668 163 T HA -0.066 4.284 4.350 -0.000 0.000 0.258 163 T C 1.036 175.732 174.700 -0.006 0.000 1.051 163 T CA 0.980 63.076 62.100 -0.006 0.000 1.155 163 T CB -0.919 67.945 68.868 -0.006 0.000 0.864 163 T HN 0.208 nan 8.240 nan 0.000 0.413 164 N N 1.995 120.690 118.700 -0.007 0.000 3.105 164 N HA 0.188 4.928 4.740 -0.000 0.000 0.309 164 N C 0.251 175.757 175.510 -0.007 0.000 1.291 164 N CA 0.277 53.322 53.050 -0.007 0.000 1.153 164 N CB 0.130 38.612 38.487 -0.008 0.000 1.447 164 N HN 0.404 nan 8.380 nan 0.000 0.555 165 L N -0.839 120.380 121.223 -0.007 0.000 2.208 165 L HA 0.106 4.445 4.340 -0.000 0.000 0.133 165 L C 1.779 178.645 176.870 -0.006 0.000 1.385 165 L CA -0.461 54.375 54.840 -0.007 0.000 1.030 165 L CB -0.068 41.987 42.059 -0.007 0.000 2.075 165 L HN -0.080 nan 8.230 nan 0.000 0.482 166 R N 1.174 121.671 120.500 -0.006 0.000 2.153 166 R HA -0.173 4.166 4.340 -0.000 0.000 0.252 166 R C 1.937 178.234 176.300 -0.006 0.000 1.158 166 R CA 2.060 58.156 56.100 -0.006 0.000 0.975 166 R CB -0.998 29.299 30.300 -0.005 0.000 0.871 166 R HN 0.497 nan 8.270 nan 0.000 0.450 167 V N -1.378 118.533 119.914 -0.006 0.000 2.244 167 V HA -0.171 3.948 4.120 -0.000 0.000 0.244 167 V C 2.341 178.431 176.094 -0.006 0.000 1.042 167 V CA 1.428 63.724 62.300 -0.006 0.000 1.006 167 V CB -0.963 30.857 31.823 -0.006 0.000 0.641 167 V HN -0.005 nan 8.190 nan 0.000 0.446 168 L N 0.133 121.352 121.223 -0.006 0.000 2.127 168 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 168 L C 2.836 179.702 176.870 -0.007 0.000 1.089 168 L CA 2.213 57.049 54.840 -0.006 0.000 0.757 168 L CB -1.058 40.997 42.059 -0.006 0.000 0.899 168 L HN 0.335 nan 8.230 nan 0.000 0.434 169 R N -1.221 119.275 120.500 -0.007 0.000 2.092 169 R HA -0.125 4.214 4.340 -0.000 0.000 0.231 169 R C 2.572 178.867 176.300 -0.007 0.000 1.119 169 R CA 1.219 57.315 56.100 -0.007 0.000 0.970 169 R CB -0.130 30.166 30.300 -0.006 0.000 0.864 169 R HN 0.322 nan 8.270 nan 0.000 0.440 170 S N 0.905 116.601 115.700 -0.007 0.000 2.344 170 S HA -0.123 4.347 4.470 -0.000 0.000 0.217 170 S C 2.017 176.612 174.600 -0.009 0.000 1.033 170 S CA 1.443 59.639 58.200 -0.008 0.000 1.017 170 S CB -0.341 62.854 63.200 -0.007 0.000 0.941 170 S HN 0.499 nan 8.310 nan 0.000 0.430 171 I N 0.718 121.282 120.570 -0.010 0.000 2.394 171 I HA -0.052 4.118 4.170 -0.000 0.000 0.251 171 I C 1.993 178.103 176.117 -0.012 0.000 1.136 171 I CA 1.384 62.677 61.300 -0.011 0.000 1.425 171 I CB -1.466 36.527 38.000 -0.012 0.000 1.079 171 I HN 0.296 nan 8.210 nan 0.000 0.425 172 L N 1.823 123.040 121.223 -0.010 0.000 2.012 172 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 172 L C 2.658 179.522 176.870 -0.011 0.000 1.073 172 L CA 2.004 56.838 54.840 -0.010 0.000 0.748 172 L CB -1.254 40.800 42.059 -0.009 0.000 0.891 172 L HN 0.384 nan 8.230 nan 0.000 0.431 173 E N -1.152 119.042 120.200 -0.010 0.000 2.208 173 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 173 E C 1.802 178.395 176.600 -0.012 0.000 0.988 173 E CA 0.855 57.249 56.400 -0.010 0.000 0.828 173 E CB 0.014 29.708 29.700 -0.009 0.000 0.763 173 E HN 0.514 nan 8.360 nan 0.000 0.478 174 N N 1.041 119.734 118.700 -0.012 0.000 2.028 174 N HA -0.155 4.585 4.740 -0.000 0.000 0.194 174 N C 1.786 177.286 175.510 -0.015 0.000 1.050 174 N CA 1.191 54.233 53.050 -0.013 0.000 0.848 174 N CB -0.109 38.369 38.487 -0.014 0.000 1.038 174 N HN 0.014 nan 8.380 nan 0.000 0.423 175 L N 0.314 121.527 121.223 -0.017 0.000 2.021 175 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 175 L C 2.738 179.597 176.870 -0.018 0.000 1.074 175 L CA 1.263 56.092 54.840 -0.019 0.000 0.760 175 L CB -0.725 41.322 42.059 -0.019 0.000 0.889 175 L HN 0.332 nan 8.230 nan 0.000 0.433 176 R N 0.683 121.174 120.500 -0.015 0.000 2.096 176 R HA -0.204 4.136 4.340 -0.000 0.000 0.240 176 R C 2.520 178.811 176.300 -0.016 0.000 1.139 176 R CA 2.367 58.459 56.100 -0.015 0.000 0.952 176 R CB -0.387 29.906 30.300 -0.013 0.000 0.854 176 R HN 0.585 nan 8.270 nan 0.000 0.436 177 S N 0.012 115.703 115.700 -0.015 0.000 2.371 177 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 177 S C 1.988 176.577 174.600 -0.018 0.000 1.029 177 S CA 1.056 59.246 58.200 -0.016 0.000 0.978 177 S CB -0.237 62.955 63.200 -0.014 0.000 0.833 177 S HN 0.202 nan 8.310 nan 0.000 0.466 178 K N 1.547 121.936 120.400 -0.019 0.000 2.127 178 K HA 0.007 4.327 4.320 -0.000 0.000 0.208 178 K C 1.885 178.470 176.600 -0.024 0.000 1.047 178 K CA 1.670 57.944 56.287 -0.022 0.000 0.927 178 K CB -0.702 31.784 32.500 -0.023 0.000 0.716 178 K HN 0.530 nan 8.250 nan 0.000 0.450 179 I N 0.593 121.149 120.570 -0.023 0.000 2.226 179 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 179 I C 2.065 178.168 176.117 -0.024 0.000 1.100 179 I CA 1.137 62.423 61.300 -0.024 0.000 1.374 179 I CB -0.328 37.660 38.000 -0.021 0.000 1.057 179 I HN 0.309 nan 8.210 nan 0.000 0.413 180 Q N 0.524 120.311 119.800 -0.023 0.000 2.226 180 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 180 Q C 2.009 177.992 176.000 -0.027 0.000 0.975 180 Q CA 1.211 57.000 55.803 -0.023 0.000 0.866 180 Q CB -0.302 28.424 28.738 -0.021 0.000 0.915 180 Q HN 0.353 nan 8.270 nan 0.000 0.440 181 K N 1.200 121.584 120.400 -0.027 0.000 2.044 181 K HA 0.016 4.336 4.320 -0.000 0.000 0.204 181 K C 2.016 178.595 176.600 -0.035 0.000 1.049 181 K CA 0.780 57.049 56.287 -0.030 0.000 0.945 181 K CB -0.393 32.091 32.500 -0.027 0.000 0.724 181 K HN 0.125 nan 8.250 nan 0.000 0.440 182 L N 0.565 121.768 121.223 -0.033 0.000 2.083 182 L HA -0.121 4.218 4.340 -0.000 0.000 0.209 182 L C 2.489 179.336 176.870 -0.039 0.000 1.083 182 L CA 1.657 56.475 54.840 -0.036 0.000 0.752 182 L CB -0.437 41.601 42.059 -0.034 0.000 0.899 182 L HN 0.362 nan 8.230 nan 0.000 0.433 183 E N -0.418 119.760 120.200 -0.036 0.000 2.110 183 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 183 E C 2.374 178.948 176.600 -0.044 0.000 0.988 183 E CA 1.354 57.732 56.400 -0.036 0.000 0.804 183 E CB 0.077 29.758 29.700 -0.031 0.000 0.745 183 E HN 0.288 nan 8.360 nan 0.000 0.458 184 S N 0.312 115.986 115.700 -0.044 0.000 2.345 184 S HA -0.182 4.288 4.470 -0.000 0.000 0.220 184 S C 1.472 176.031 174.600 -0.069 0.000 1.031 184 S CA 1.699 59.868 58.200 -0.052 0.000 0.996 184 S CB -0.321 62.852 63.200 -0.045 0.000 0.882 184 S HN 0.233 nan 8.310 nan 0.000 0.445 185 D N 1.008 121.369 120.400 -0.065 0.000 2.123 185 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 185 D C 2.135 178.381 176.300 -0.089 0.000 0.992 185 D CA 1.691 55.645 54.000 -0.076 0.000 0.833 185 D CB -0.745 40.019 40.800 -0.060 0.000 0.954 185 D HN 0.492 nan 8.370 nan 0.000 0.455 186 V N -1.534 118.337 119.914 -0.072 0.000 2.427 186 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 186 V C 2.142 178.186 176.094 -0.083 0.000 1.051 186 V CA 1.777 64.035 62.300 -0.069 0.000 1.048 186 V CB -0.743 31.049 31.823 -0.051 0.000 0.666 186 V HN -0.022 nan 8.190 nan 0.000 0.456 187 S N 0.843 116.492 115.700 -0.085 0.000 2.399 187 S HA -0.012 4.458 4.470 -0.000 0.000 0.231 187 S C 2.223 176.740 174.600 -0.138 0.000 1.022 187 S CA 1.579 59.725 58.200 -0.090 0.000 0.983 187 S CB -0.521 62.634 63.200 -0.076 0.000 0.803 187 S HN 0.932 nan 8.310 nan 0.000 0.480 188 A N 1.054 123.758 122.820 -0.193 0.000 1.872 188 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 188 A C 2.073 179.390 177.584 -0.444 0.000 1.187 188 A CA 1.640 53.466 52.037 -0.352 0.000 0.614 188 A CB -0.755 18.011 19.000 -0.390 0.000 0.826 188 A HN 0.409 nan 8.150 nan 0.000 0.442 189 Q N -0.679 118.957 119.800 -0.274 0.000 2.181 189 Q HA -0.155 4.185 4.340 -0.000 0.000 0.205 189 Q C 1.960 177.918 176.000 -0.069 0.000 0.980 189 Q CA 1.792 57.513 55.803 -0.137 0.000 0.862 189 Q CB -0.404 28.305 28.738 -0.049 0.000 0.905 189 Q HN 0.571 nan 8.270 nan 0.000 0.429 190 M N 0.044 119.592 119.600 -0.086 0.000 2.080 190 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 190 M C 1.816 178.097 176.300 -0.031 0.000 1.068 190 M CA 1.555 56.827 55.300 -0.046 0.000 1.109 190 M CB -0.988 31.581 32.600 -0.052 0.000 1.342 190 M HN 0.232 nan 8.290 nan 0.000 0.405 191 E N 0.148 120.301 120.200 -0.080 0.000 2.007 191 E HA -0.206 4.144 4.350 -0.000 0.000 0.203 191 E C 1.965 178.621 176.600 0.093 0.000 1.020 191 E CA 1.510 57.889 56.400 -0.036 0.000 0.845 191 E CB -0.762 28.864 29.700 -0.123 0.000 0.779 191 E HN 0.441 nan 8.360 nan 0.000 0.466 192 Y N 0.292 120.582 120.300 -0.017 0.000 2.221 192 Y HA -0.261 4.289 4.550 -0.000 0.000 0.280 192 Y C 2.541 178.431 175.900 -0.017 0.000 1.225 192 Y CA 0.616 58.705 58.100 -0.018 0.000 1.191 192 Y CB -1.290 37.158 38.460 -0.021 0.000 0.964 192 Y HN 0.158 nan 8.280 nan 0.000 0.530 193 C N -0.312 119.076 119.300 0.147 0.000 2.613 193 C HA 0.088 4.548 4.460 -0.000 0.000 0.273 193 C C 2.246 177.264 174.990 0.046 0.000 1.304 193 C CA -0.521 58.541 59.018 0.073 0.000 1.702 193 C CB -0.927 26.842 27.740 0.048 0.000 1.792 193 C HN 0.352 nan 8.230 nan 0.000 0.588 194 R N 1.809 122.341 120.500 0.054 0.000 2.285 194 R HA -0.031 4.308 4.340 -0.000 0.000 0.213 194 R C 0.726 177.041 176.300 0.027 0.000 1.068 194 R CA 0.942 57.062 56.100 0.034 0.000 1.004 194 R CB -0.426 29.896 30.300 0.036 0.000 0.873 194 R HN 0.716 nan 8.270 nan 0.000 0.467 195 T N -1.237 113.335 114.554 0.030 0.000 2.933 195 T HA 0.519 4.869 4.350 -0.000 0.000 0.305 195 T C -2.752 171.952 174.700 0.008 0.000 1.092 195 T CA -1.617 60.491 62.100 0.014 0.000 1.008 195 T CB 3.277 72.150 68.868 0.008 0.000 1.102 195 T HN -0.141 nan 8.240 nan 0.000 0.469 196 P HA 0.529 nan 4.420 nan 0.000 0.286 196 P C -0.072 177.218 177.300 -0.017 0.000 1.292 196 P CA -0.644 62.452 63.100 -0.006 0.000 0.842 196 P CB 0.852 32.549 31.700 -0.005 0.000 1.207 197 C N -0.943 118.345 119.300 -0.019 0.000 2.595 197 C HA 0.798 5.258 4.460 -0.000 0.000 0.384 197 C C 0.415 175.393 174.990 -0.020 0.000 1.289 197 C CA -0.206 58.796 59.018 -0.026 0.000 2.372 197 C CB -0.317 27.407 27.740 -0.026 0.000 2.593 197 C HN 0.685 nan 8.230 nan 0.000 0.639 198 T N -0.027 114.514 114.554 -0.022 0.000 2.971 198 T HA 0.632 4.982 4.350 -0.000 0.000 0.304 198 T C -0.592 174.096 174.700 -0.020 0.000 1.038 198 T CA -0.482 61.607 62.100 -0.019 0.000 1.007 198 T CB 0.839 69.697 68.868 -0.017 0.000 1.055 198 T HN 1.912 nan 8.240 nan 0.000 0.451 199 V N -0.354 119.550 119.914 -0.017 0.000 2.715 199 V HA 0.923 5.042 4.120 -0.000 0.000 0.310 199 V C -0.482 175.603 176.094 -0.015 0.000 1.054 199 V CA -0.765 61.525 62.300 -0.018 0.000 0.928 199 V CB 2.080 33.893 31.823 -0.016 0.000 1.007 199 V HN 0.974 nan 8.190 nan 0.000 0.437 200 S N 2.842 118.533 115.700 -0.015 0.000 2.622 200 S HA 0.410 4.880 4.470 -0.000 0.000 0.283 200 S C -0.472 174.125 174.600 -0.005 0.000 1.197 200 S CA -0.395 57.799 58.200 -0.010 0.000 1.146 200 S CB 0.484 63.678 63.200 -0.010 0.000 1.007 200 S HN 0.927 nan 8.310 nan 0.000 0.478 201 c N 4.294 122.893 118.600 -0.001 0.000 2.184 201 c HA 0.371 4.941 4.570 -0.000 0.000 0.328 201 c C 0.743 174.839 174.090 0.010 0.000 1.081 201 c CA -1.659 54.675 56.329 0.009 0.000 1.533 201 c CB -1.508 41.005 42.510 0.006 0.000 1.905 201 c HN 0.707 nan 8.230 nan 0.000 0.439 202 N N 2.477 121.191 118.700 0.023 0.000 2.395 202 N HA 0.147 4.887 4.740 -0.000 0.000 0.246 202 N C -0.127 175.377 175.510 -0.009 0.000 1.246 202 N CA 0.146 53.203 53.050 0.012 0.000 0.879 202 N CB 0.779 39.282 38.487 0.025 0.000 1.098 202 N HN 0.438 nan 8.380 nan 0.000 0.444 203 I N 1.768 122.322 120.570 -0.027 0.000 2.353 203 I HA 0.318 4.488 4.170 -0.000 0.000 0.293 203 I C -1.902 174.167 176.117 -0.080 0.000 0.992 203 I CA -2.513 58.754 61.300 -0.054 0.000 1.268 203 I CB -0.134 37.847 38.000 -0.032 0.000 1.387 203 I HN 0.147 nan 8.210 nan 0.000 0.478 204 P HA 0.142 nan 4.420 nan 0.000 0.267 204 P C 1.246 178.523 177.300 -0.038 0.000 1.205 204 P CA -0.246 62.769 63.100 -0.141 0.000 0.765 204 P CB 0.973 32.501 31.700 -0.286 0.000 0.828 205 V N 3.171 123.068 119.914 -0.028 0.000 2.282 205 V HA -0.192 3.927 4.120 -0.000 0.000 0.249 205 V C 1.197 177.300 176.094 0.015 0.000 1.057 205 V CA 1.608 63.903 62.300 -0.009 0.000 1.032 205 V CB -0.962 30.852 31.823 -0.015 0.000 0.645 205 V HN 0.412 nan 8.190 nan 0.000 0.447 206 V N -0.262 119.676 119.914 0.041 0.000 2.763 206 V HA 0.456 4.576 4.120 -0.000 0.000 0.306 206 V C 0.078 176.218 176.094 0.077 0.000 1.059 206 V CA 0.507 62.839 62.300 0.053 0.000 1.138 206 V CB 0.661 32.525 31.823 0.069 0.000 0.940 206 V HN 0.360 nan 8.190 nan 0.000 0.489 207 S N 1.929 117.637 115.700 0.014 0.000 2.625 207 S HA 0.930 5.400 4.470 -0.000 0.000 0.271 207 S C -0.305 174.264 174.600 -0.052 0.000 1.161 207 S CA 0.188 58.383 58.200 -0.008 0.000 0.820 207 S CB 1.832 65.029 63.200 -0.006 0.000 1.137 207 S HN 1.715 nan 8.310 nan 0.000 0.470 208 G N 1.398 110.153 108.800 -0.075 0.000 2.570 208 G HA2 0.407 4.367 3.960 -0.000 0.000 0.310 208 G HA3 0.407 4.367 3.960 -0.000 0.000 0.310 208 G C -0.500 174.345 174.900 -0.091 0.000 1.266 208 G CA -0.329 44.724 45.100 -0.079 0.000 0.825 208 G HN 0.627 nan 8.290 nan 0.000 0.483 209 K N -0.248 120.106 120.400 -0.076 0.000 2.031 209 K HA 0.119 4.439 4.320 -0.000 0.000 0.205 209 K C 1.262 177.794 176.600 -0.113 0.000 1.049 209 K CA 2.030 58.271 56.287 -0.077 0.000 0.939 209 K CB 0.096 32.576 32.500 -0.034 0.000 0.717 209 K HN 0.619 nan 8.250 nan 0.000 0.438 210 E N -2.265 117.877 120.200 -0.097 0.000 2.350 210 E HA 0.087 4.437 4.350 -0.000 0.000 0.243 210 E C 0.670 177.196 176.600 -0.125 0.000 0.959 210 E CA -0.332 56.006 56.400 -0.103 0.000 0.883 210 E CB 0.094 29.759 29.700 -0.059 0.000 1.820 210 E HN -0.006 nan 8.360 nan 0.000 0.441 211 c N 0.286 118.815 118.600 -0.118 0.000 2.446 211 c HA -0.027 4.542 4.570 -0.000 0.000 0.279 211 c C 2.318 176.299 174.090 -0.182 0.000 1.366 211 c CA 1.173 57.395 56.329 -0.179 0.000 1.763 211 c CB -1.065 41.373 42.510 -0.121 0.000 1.929 211 c HN 0.827 nan 8.230 nan 0.000 0.509 212 E N 2.260 122.385 120.200 -0.125 0.000 2.001 212 E HA -0.245 4.104 4.350 -0.000 0.000 0.195 212 E C 1.936 178.492 176.600 -0.073 0.000 1.002 212 E CA 2.193 58.544 56.400 -0.080 0.000 0.819 212 E CB -0.631 29.093 29.700 0.040 0.000 0.769 212 E HN 0.613 nan 8.360 nan 0.000 0.454 213 E N 0.061 120.234 120.200 -0.046 0.000 2.086 213 E HA -0.248 4.101 4.350 -0.000 0.000 0.200 213 E C 2.240 178.773 176.600 -0.111 0.000 1.012 213 E CA 2.165 58.527 56.400 -0.062 0.000 0.812 213 E CB -0.440 29.231 29.700 -0.048 0.000 0.743 213 E HN 0.486 nan 8.360 nan 0.000 0.453 214 I N 0.579 121.051 120.570 -0.163 0.000 2.151 214 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 214 I C 2.658 178.640 176.117 -0.225 0.000 1.080 214 I CA 1.357 62.518 61.300 -0.232 0.000 1.339 214 I CB -0.291 37.466 38.000 -0.405 0.000 1.039 214 I HN 0.342 nan 8.210 nan 0.000 0.409 215 I N 0.625 121.062 120.570 -0.220 0.000 2.361 215 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 215 I C 2.650 178.699 176.117 -0.114 0.000 1.133 215 I CA 1.407 62.607 61.300 -0.167 0.000 1.413 215 I CB -0.178 37.733 38.000 -0.149 0.000 1.073 215 I HN 0.130 nan 8.210 nan 0.000 0.424 216 R N 0.505 120.940 120.500 -0.107 0.000 2.148 216 R HA -0.100 4.240 4.340 -0.000 0.000 0.227 216 R C 1.634 177.886 176.300 -0.080 0.000 1.103 216 R CA 0.856 56.901 56.100 -0.091 0.000 0.983 216 R CB -0.180 30.062 30.300 -0.097 0.000 0.874 216 R HN 0.360 nan 8.270 nan 0.000 0.451 217 K N -0.333 120.017 120.400 -0.084 0.000 2.458 217 K HA 0.071 4.390 4.320 -0.000 0.000 0.194 217 K C 0.582 177.148 176.600 -0.057 0.000 1.024 217 K CA 0.519 56.766 56.287 -0.067 0.000 1.108 217 K CB 0.851 33.312 32.500 -0.066 0.000 0.846 217 K HN 0.373 nan 8.250 nan 0.000 0.518 218 G N 0.849 109.612 108.800 -0.062 0.000 2.148 218 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.203 218 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.203 218 G C 0.287 175.162 174.900 -0.041 0.000 0.993 218 G CA -0.390 44.683 45.100 -0.046 0.000 0.661 218 G HN 0.389 nan 8.290 nan 0.000 0.518 219 G N 0.808 109.560 108.800 -0.080 0.000 2.494 219 G HA2 0.504 4.463 3.960 -0.000 0.000 0.297 219 G HA3 0.504 4.463 3.960 -0.000 0.000 0.297 219 G C 0.694 175.560 174.900 -0.057 0.000 0.971 219 G CA 0.574 45.622 45.100 -0.086 0.000 1.378 219 G HN 0.845 nan 8.290 nan 0.000 0.456 220 E N 1.074 121.277 120.200 0.005 0.000 2.498 220 E HA 0.096 4.446 4.350 -0.000 0.000 0.203 220 E C 0.446 177.068 176.600 0.036 0.000 1.013 220 E CA -0.112 56.292 56.400 0.006 0.000 0.927 220 E CB 0.494 30.193 29.700 -0.002 0.000 1.012 220 E HN 0.312 nan 8.360 nan 0.000 0.482 221 T N 0.030 114.628 114.554 0.073 0.000 2.952 221 T HA 0.430 4.780 4.350 -0.000 0.000 0.286 221 T C -0.249 174.522 174.700 0.117 0.000 1.024 221 T CA -0.840 61.304 62.100 0.073 0.000 1.029 221 T CB 1.807 70.681 68.868 0.011 0.000 1.094 221 T HN -0.118 nan 8.240 nan 0.000 0.515 222 S N 1.838 117.596 115.700 0.097 0.000 2.422 222 S HA 0.553 5.023 4.470 -0.000 0.000 0.308 222 S C -0.215 174.352 174.600 -0.055 0.000 1.097 222 S CA -0.761 57.462 58.200 0.037 0.000 1.099 222 S CB 0.130 63.409 63.200 0.132 0.000 0.976 222 S HN 0.840 nan 8.310 nan 0.000 0.471 223 E N 2.315 122.297 120.200 -0.363 0.000 2.388 223 E HA 0.282 4.632 4.350 -0.000 0.000 0.269 223 E C -1.173 175.103 176.600 -0.539 0.000 1.172 223 E CA -1.017 55.168 56.400 -0.358 0.000 0.887 223 E CB 0.647 30.313 29.700 -0.056 0.000 1.544 223 E HN 0.404 nan 8.360 nan 0.000 0.451 224 M N 1.752 121.218 119.600 -0.223 0.000 2.200 224 M HA 0.310 4.790 4.480 -0.000 0.000 0.355 224 M C -1.646 174.449 176.300 -0.342 0.000 1.283 224 M CA 0.123 55.352 55.300 -0.119 0.000 1.124 224 M CB -0.039 32.578 32.600 0.029 0.000 1.625 224 M HN 0.646 nan 8.290 nan 0.000 0.463 225 Y N 3.231 123.497 120.300 -0.058 0.000 2.693 225 Y HA 0.623 5.173 4.550 -0.000 0.000 0.331 225 Y C -0.707 175.164 175.900 -0.048 0.000 1.092 225 Y CA -0.819 57.244 58.100 -0.062 0.000 1.131 225 Y CB 1.630 40.039 38.460 -0.085 0.000 1.318 225 Y HN 0.548 nan 8.280 nan 0.000 0.510 226 L N 3.024 124.328 121.223 0.135 0.000 2.381 226 L HA 0.602 4.942 4.340 -0.000 0.000 0.274 226 L C -0.933 175.921 176.870 -0.027 0.000 0.988 226 L CA -0.602 54.257 54.840 0.032 0.000 0.824 226 L CB 1.298 43.368 42.059 0.018 0.000 1.263 226 L HN 0.649 nan 8.230 nan 0.000 0.410 227 I N 1.232 121.709 120.570 -0.156 0.000 3.436 227 I HA 0.646 4.816 4.170 -0.000 0.000 0.300 227 I C -1.112 174.800 176.117 -0.341 0.000 1.131 227 I CA -0.710 60.437 61.300 -0.255 0.000 1.001 227 I CB 2.207 40.004 38.000 -0.339 0.000 1.305 227 I HN 0.718 nan 8.210 nan 0.000 0.494 228 Q N 1.337 120.955 119.800 -0.303 0.000 3.088 228 Q HA 0.346 4.686 4.340 -0.000 0.000 0.205 228 Q C -2.565 173.351 176.000 -0.139 0.000 0.782 228 Q CA -1.116 54.559 55.803 -0.213 0.000 0.897 228 Q CB 1.894 30.575 28.738 -0.096 0.000 1.495 228 Q HN 0.451 nan 8.270 nan 0.000 0.459 229 P HA -0.014 nan 4.420 nan 0.000 0.223 229 P C -0.416 176.887 177.300 0.006 0.000 1.151 229 P CA 0.922 64.000 63.100 -0.035 0.000 0.787 229 P CB 0.340 32.061 31.700 0.035 0.000 0.788 230 D N -2.937 117.474 120.400 0.019 0.000 2.736 230 D HA 0.140 4.779 4.640 -0.000 0.000 0.223 230 D C 0.531 176.847 176.300 0.027 0.000 1.231 230 D CA -0.322 53.695 54.000 0.028 0.000 0.818 230 D CB 1.692 42.520 40.800 0.047 0.000 1.587 230 D HN -0.317 nan 8.370 nan 0.000 0.463 231 S N 0.506 116.218 115.700 0.019 0.000 2.400 231 S HA -0.182 4.288 4.470 -0.000 0.000 0.232 231 S C 1.959 176.575 174.600 0.027 0.000 1.025 231 S CA 1.794 60.005 58.200 0.017 0.000 0.993 231 S CB -0.129 63.079 63.200 0.013 0.000 0.808 231 S HN 0.630 nan 8.310 nan 0.000 0.478 232 S N 1.781 117.501 115.700 0.033 0.000 2.344 232 S HA -0.039 4.431 4.470 -0.000 0.000 0.217 232 S C 0.962 175.592 174.600 0.051 0.000 1.033 232 S CA 0.573 58.796 58.200 0.037 0.000 1.017 232 S CB -1.053 62.169 63.200 0.036 0.000 0.941 232 S HN 0.234 nan 8.310 nan 0.000 0.430 233 V N 3.847 123.804 119.914 0.071 0.000 2.599 233 V HA 0.168 4.288 4.120 -0.000 0.000 0.300 233 V C 0.554 176.714 176.094 0.109 0.000 1.034 233 V CA -0.268 62.094 62.300 0.104 0.000 1.115 233 V CB -0.054 31.873 31.823 0.174 0.000 0.934 233 V HN 0.336 nan 8.190 nan 0.000 0.485 234 K N 5.011 125.474 120.400 0.104 0.000 2.326 234 K HA 0.272 4.592 4.320 -0.000 0.000 0.275 234 K C -2.283 174.408 176.600 0.151 0.000 1.018 234 K CA -2.030 54.313 56.287 0.094 0.000 0.962 234 K CB 0.304 32.847 32.500 0.071 0.000 0.953 234 K HN 0.412 nan 8.250 nan 0.000 0.475 235 P HA -0.094 nan 4.420 nan 0.000 0.261 235 P C -1.037 176.352 177.300 0.148 0.000 1.173 235 P CA 0.622 63.754 63.100 0.052 0.000 0.760 235 P CB -0.020 31.687 31.700 0.012 0.000 0.783 236 Y N 0.526 120.827 120.300 0.003 0.000 2.562 236 Y HA 0.664 5.214 4.550 -0.000 0.000 0.343 236 Y C 0.411 176.309 175.900 -0.004 0.000 1.025 236 Y CA -1.708 56.388 58.100 -0.007 0.000 1.082 236 Y CB 1.212 39.663 38.460 -0.014 0.000 1.264 236 Y HN 0.184 nan 8.280 nan 0.000 0.478 237 R N 1.201 121.807 120.500 0.176 0.000 2.577 237 R HA 0.756 5.096 4.340 -0.000 0.000 0.269 237 R C -1.117 175.245 176.300 0.104 0.000 1.084 237 R CA -0.967 55.182 56.100 0.081 0.000 1.163 237 R CB 1.495 31.806 30.300 0.019 0.000 1.100 237 R HN 0.695 nan 8.270 nan 0.000 0.547 238 V N 1.008 120.971 119.914 0.083 0.000 3.155 238 V HA 0.164 4.284 4.120 -0.000 0.000 0.272 238 V C -2.067 174.160 176.094 0.222 0.000 1.639 238 V CA -0.878 61.504 62.300 0.138 0.000 1.006 238 V CB 1.855 33.797 31.823 0.197 0.000 1.244 238 V HN 0.736 nan 8.190 nan 0.000 0.458 239 Y N 4.503 124.928 120.300 0.209 0.000 2.327 239 Y HA 0.666 5.216 4.550 -0.000 0.000 0.336 239 Y C 0.142 176.197 175.900 0.258 0.000 1.035 239 Y CA 0.005 58.252 58.100 0.246 0.000 1.165 239 Y CB 1.194 39.831 38.460 0.295 0.000 1.181 239 Y HN 0.841 nan 8.280 nan 0.000 0.494 240 c N 5.904 124.499 118.600 -0.009 0.000 2.281 240 c HA 0.218 4.788 4.570 -0.000 0.000 0.325 240 c C -0.394 173.714 174.090 0.031 0.000 1.282 240 c CA -0.939 55.419 56.329 0.049 0.000 1.640 240 c CB -0.021 42.443 42.510 -0.078 0.000 2.288 240 c HN 0.704 nan 8.230 nan 0.000 0.507 241 D N 3.593 124.122 120.400 0.215 0.000 2.339 241 D HA 0.287 4.927 4.640 -0.000 0.000 0.241 241 D C 0.468 176.890 176.300 0.203 0.000 1.183 241 D CA -0.085 54.072 54.000 0.261 0.000 0.859 241 D CB 0.761 41.758 40.800 0.329 0.000 1.067 241 D HN 0.347 nan 8.370 nan 0.000 0.484 242 M N 2.626 122.301 119.600 0.124 0.000 2.404 242 M HA 0.160 4.640 4.480 -0.000 0.000 0.271 242 M C 0.239 176.596 176.300 0.094 0.000 1.128 242 M CA -0.013 55.328 55.300 0.069 0.000 0.982 242 M CB -0.372 32.239 32.600 0.020 0.000 1.445 242 M HN 0.174 nan 8.290 nan 0.000 0.495 243 N N -0.318 118.465 118.700 0.137 0.000 2.210 243 N HA 0.038 4.778 4.740 -0.000 0.000 0.203 243 N C 1.388 176.972 175.510 0.123 0.000 1.175 243 N CA 0.525 53.643 53.050 0.114 0.000 0.894 243 N CB 0.571 39.120 38.487 0.104 0.000 1.041 243 N HN 0.346 nan 8.380 nan 0.000 0.506 244 T N -1.296 113.367 114.554 0.180 0.000 3.306 244 T HA 0.164 4.514 4.350 -0.000 0.000 0.187 244 T C 1.325 176.146 174.700 0.203 0.000 0.759 244 T CA 0.317 62.512 62.100 0.159 0.000 2.541 244 T CB -0.262 68.661 68.868 0.091 0.000 1.975 244 T HN -0.196 nan 8.240 nan 0.000 0.370 245 E N 1.875 122.293 120.200 0.363 0.000 1.957 245 E HA -0.049 4.301 4.350 -0.000 0.000 0.214 245 E C 2.003 178.719 176.600 0.194 0.000 0.922 245 E CA 1.029 57.620 56.400 0.319 0.000 0.977 245 E CB -0.507 29.511 29.700 0.529 0.000 0.841 245 E HN 0.440 nan 8.360 nan 0.000 0.583 246 N N -0.235 118.541 118.700 0.127 0.000 2.356 246 N HA 0.129 4.869 4.740 -0.000 0.000 0.178 246 N C 0.647 176.148 175.510 -0.016 0.000 1.075 246 N CA 0.863 53.927 53.050 0.024 0.000 0.889 246 N CB 1.143 39.615 38.487 -0.025 0.000 0.999 246 N HN 0.416 nan 8.380 nan 0.000 0.464 247 G N -0.743 108.045 108.800 -0.020 0.000 2.526 247 G HA2 0.233 4.193 3.960 -0.000 0.000 0.250 247 G HA3 0.233 4.193 3.960 -0.000 0.000 0.250 247 G C 0.357 175.070 174.900 -0.311 0.000 1.289 247 G CA -0.149 44.938 45.100 -0.022 0.000 0.947 247 G HN 0.795 nan 8.290 nan 0.000 0.517 248 G N -2.090 106.574 108.800 -0.226 0.000 2.136 248 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.242 248 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.242 248 G C 0.331 175.010 174.900 -0.368 0.000 0.989 248 G CA 0.945 45.861 45.100 -0.307 0.000 0.682 248 G HN 1.479 nan 8.290 nan 0.000 0.522 249 W N 1.120 122.399 121.300 -0.036 0.000 2.358 249 W HA 0.545 5.205 4.660 -0.000 0.000 0.307 249 W C 0.581 177.096 176.519 -0.008 0.000 1.203 249 W CA -0.560 56.765 57.345 -0.034 0.000 1.279 249 W CB 1.028 30.469 29.460 -0.031 0.000 1.264 249 W HN 0.039 nan 8.180 nan 0.000 0.474 250 T N 3.850 118.533 114.554 0.215 0.000 2.738 250 T HA 0.186 4.536 4.350 -0.000 0.000 0.294 250 T C 0.372 175.188 174.700 0.193 0.000 0.914 250 T CA -0.581 61.615 62.100 0.160 0.000 1.052 250 T CB 0.119 69.050 68.868 0.105 0.000 0.897 250 T HN 0.060 nan 8.240 nan 0.000 0.522 251 V N 4.727 124.780 119.914 0.232 0.000 2.740 251 V HA 0.115 4.235 4.120 -0.000 0.000 0.303 251 V C 0.996 177.142 176.094 0.087 0.000 1.054 251 V CA 0.314 62.712 62.300 0.162 0.000 1.106 251 V CB 0.843 32.822 31.823 0.259 0.000 0.957 251 V HN 0.806 nan 8.190 nan 0.000 0.486 252 I N 1.102 121.625 120.570 -0.079 0.000 4.197 252 I HA 0.203 4.373 4.170 -0.000 0.000 0.307 252 I C 0.558 176.492 176.117 -0.306 0.000 1.236 252 I CA 0.840 62.047 61.300 -0.155 0.000 1.321 252 I CB 0.524 38.431 38.000 -0.156 0.000 1.309 252 I HN 0.667 nan 8.210 nan 0.000 0.450 253 Q N 0.905 120.563 119.800 -0.235 0.000 2.416 253 Q HA 0.406 4.746 4.340 -0.000 0.000 0.281 253 Q C -1.742 174.130 176.000 -0.214 0.000 1.067 253 Q CA -0.557 55.181 55.803 -0.108 0.000 0.809 253 Q CB 2.530 31.445 28.738 0.295 0.000 1.418 253 Q HN 0.152 nan 8.270 nan 0.000 0.411 254 N N 1.242 119.840 118.700 -0.169 0.000 2.537 254 N HA 0.323 5.063 4.740 -0.000 0.000 0.281 254 N C -1.938 173.555 175.510 -0.030 0.000 1.097 254 N CA -0.352 52.602 53.050 -0.160 0.000 0.964 254 N CB 1.097 39.407 38.487 -0.295 0.000 1.588 254 N HN 0.412 nan 8.380 nan 0.000 0.511 255 R N 2.462 122.932 120.500 -0.050 0.000 2.534 255 R HA 0.386 4.726 4.340 -0.000 0.000 0.301 255 R C 0.039 176.335 176.300 -0.007 0.000 0.961 255 R CA -0.404 55.681 56.100 -0.025 0.000 0.871 255 R CB 1.434 31.699 30.300 -0.058 0.000 1.170 255 R HN 0.907 nan 8.270 nan 0.000 0.446 256 Q N 0.243 120.033 119.800 -0.016 0.000 1.925 256 Q HA 0.058 4.397 4.340 -0.000 0.000 0.211 256 Q C -0.221 175.724 176.000 -0.092 0.000 0.698 256 Q CA 0.021 55.797 55.803 -0.046 0.000 0.840 256 Q CB 0.818 29.512 28.738 -0.073 0.000 1.218 256 Q HN 0.606 nan 8.270 nan 0.000 0.432 257 D N -0.379 119.863 120.400 -0.264 0.000 2.755 257 D HA 0.113 4.753 4.640 -0.000 0.000 0.293 257 D C 0.686 176.661 176.300 -0.541 0.000 1.642 257 D CA 0.216 54.050 54.000 -0.278 0.000 0.825 257 D CB 0.302 41.083 40.800 -0.030 0.000 1.303 257 D HN 0.386 nan 8.370 nan 0.000 0.434 258 G N 1.690 109.776 108.800 -1.191 0.000 2.305 258 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.287 258 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.287 258 G C 0.718 175.495 174.900 -0.204 0.000 1.036 258 G CA 0.798 45.442 45.100 -0.760 0.000 0.887 258 G HN 0.731 nan 8.290 nan 0.000 0.505 259 S N -2.298 113.337 115.700 -0.110 0.000 2.572 259 S HA 0.587 5.057 4.470 -0.000 0.000 0.228 259 S C 0.288 174.914 174.600 0.043 0.000 0.963 259 S CA 0.175 58.361 58.200 -0.022 0.000 0.939 259 S CB 1.299 64.488 63.200 -0.019 0.000 0.804 259 S HN 0.907 nan 8.310 nan 0.000 0.480 260 V N 1.916 121.898 119.914 0.114 0.000 2.655 260 V HA 0.305 4.425 4.120 -0.000 0.000 0.301 260 V C -1.239 174.981 176.094 0.209 0.000 1.082 260 V CA -0.859 61.531 62.300 0.149 0.000 0.899 260 V CB 1.873 33.807 31.823 0.185 0.000 1.014 260 V HN 0.323 nan 8.190 nan 0.000 0.429 261 D N 3.424 123.863 120.400 0.065 0.000 2.389 261 D HA 0.115 4.755 4.640 -0.000 0.000 0.263 261 D C 0.372 176.683 176.300 0.018 0.000 1.255 261 D CA 0.452 54.481 54.000 0.048 0.000 0.914 261 D CB 0.461 41.232 40.800 -0.048 0.000 1.116 261 D HN 0.364 nan 8.370 nan 0.000 0.502 262 F N 1.636 121.610 119.950 0.039 0.000 2.765 262 F HA 0.260 4.787 4.527 -0.000 0.000 0.302 262 F C 2.146 177.989 175.800 0.072 0.000 1.111 262 F CA -0.076 57.988 58.000 0.107 0.000 1.359 262 F CB 0.434 39.579 39.000 0.243 0.000 1.097 262 F HN 0.479 nan 8.300 nan 0.000 0.577 263 G N 1.666 110.576 108.800 0.183 0.000 3.316 263 G HA2 0.255 4.215 3.960 -0.000 0.000 0.255 263 G HA3 0.255 4.215 3.960 -0.000 0.000 0.255 263 G C 0.368 175.376 174.900 0.180 0.000 0.880 263 G CA -0.299 44.895 45.100 0.158 0.000 1.956 263 G HN 0.123 nan 8.290 nan 0.000 0.634 264 R N -0.004 120.586 120.500 0.151 0.000 2.873 264 R HA 0.456 4.796 4.340 -0.000 0.000 0.264 264 R C 0.183 176.542 176.300 0.098 0.000 1.026 264 R CA -0.850 55.233 56.100 -0.028 0.000 1.002 264 R CB 1.972 31.848 30.300 -0.707 0.000 1.174 264 R HN 0.196 nan 8.270 nan 0.000 0.488 265 K N 0.316 120.640 120.400 -0.127 0.000 2.273 265 K HA 0.019 4.339 4.320 -0.000 0.000 0.240 265 K C 0.931 177.599 176.600 0.114 0.000 1.056 265 K CA -0.435 55.736 56.287 -0.192 0.000 0.910 265 K CB 0.393 32.742 32.500 -0.252 0.000 1.196 265 K HN 0.527 nan 8.250 nan 0.000 0.509 266 W N 1.889 123.195 121.300 0.011 0.000 2.355 266 W HA -0.257 4.402 4.660 -0.000 0.000 0.309 266 W C 1.382 178.007 176.519 0.176 0.000 1.206 266 W CA 1.826 59.263 57.345 0.153 0.000 1.284 266 W CB -0.238 29.283 29.460 0.101 0.000 1.145 266 W HN 0.710 nan 8.180 nan 0.000 0.502 267 D N 0.282 120.843 120.400 0.268 0.000 2.095 267 D HA -0.216 4.424 4.640 -0.000 0.000 0.192 267 D C -0.453 175.875 176.300 0.045 0.000 0.990 267 D CA 2.569 56.675 54.000 0.177 0.000 0.836 267 D CB -1.307 39.586 40.800 0.154 0.000 0.979 267 D HN 0.016 nan 8.370 nan 0.000 0.447 268 P HA -0.188 nan 4.420 nan 0.000 0.217 268 P C 1.321 178.676 177.300 0.092 0.000 1.151 268 P CA 1.333 64.399 63.100 -0.057 0.000 0.849 268 P CB -0.372 31.120 31.700 -0.346 0.000 0.787 269 Y N 1.017 121.357 120.300 0.067 0.000 2.145 269 Y HA -0.179 4.370 4.550 -0.000 0.000 0.286 269 Y C 2.793 178.712 175.900 0.031 0.000 1.145 269 Y CA 1.687 59.851 58.100 0.106 0.000 1.148 269 Y CB -0.980 37.417 38.460 -0.104 0.000 0.981 269 Y HN -0.052 nan 8.280 nan 0.000 0.507 270 K N 0.271 120.605 120.400 -0.111 0.000 2.152 270 K HA -0.261 4.059 4.320 -0.000 0.000 0.206 270 K C 1.405 177.987 176.600 -0.030 0.000 1.048 270 K CA 2.151 58.328 56.287 -0.182 0.000 0.933 270 K CB -0.142 32.324 32.500 -0.057 0.000 0.721 270 K HN 0.453 nan 8.250 nan 0.000 0.447 271 Q N -0.774 119.049 119.800 0.040 0.000 2.350 271 Q HA 0.207 4.546 4.340 -0.000 0.000 0.225 271 Q C 0.082 176.092 176.000 0.017 0.000 0.878 271 Q CA 0.201 56.015 55.803 0.018 0.000 0.935 271 Q CB 1.439 30.198 28.738 0.035 0.000 1.099 271 Q HN 0.473 nan 8.270 nan 0.000 0.527 272 G N 1.077 109.969 108.800 0.153 0.000 2.663 272 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.686 272 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.686 272 G C -0.769 174.260 174.900 0.215 0.000 1.246 272 G CA -0.466 44.698 45.100 0.106 0.000 0.795 272 G HN 0.254 nan 8.290 nan 0.000 0.627 273 F N -1.461 118.506 119.950 0.028 0.000 2.877 273 F HA 0.900 5.427 4.527 -0.000 0.000 0.319 273 F C 0.817 176.595 175.800 -0.037 0.000 1.174 273 F CA -0.087 57.873 58.000 -0.066 0.000 0.903 273 F CB 0.779 39.666 39.000 -0.188 0.000 1.357 273 F HN 2.539 nan 8.300 nan 0.000 0.472 274 G N 1.154 110.088 108.800 0.223 0.000 2.660 274 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.215 274 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.215 274 G C -1.863 173.076 174.900 0.065 0.000 1.345 274 G CA -0.565 44.617 45.100 0.136 0.000 0.877 274 G HN 1.009 nan 8.290 nan 0.000 0.549 275 N N 0.089 118.839 118.700 0.082 0.000 2.392 275 N HA 0.480 5.220 4.740 -0.000 0.000 0.283 275 N C 1.248 176.763 175.510 0.008 0.000 1.003 275 N CA -0.137 52.923 53.050 0.017 0.000 0.892 275 N CB 2.100 40.604 38.487 0.028 0.000 1.193 275 N HN 0.414 nan 8.380 nan 0.000 0.487 276 V N 1.329 121.106 119.914 -0.228 0.000 2.337 276 V HA 0.086 4.206 4.120 -0.000 0.000 0.210 276 V C 1.185 177.281 176.094 0.005 0.000 1.053 276 V CA 1.067 63.113 62.300 -0.424 0.000 1.093 276 V CB -0.452 31.035 31.823 -0.560 0.000 0.690 276 V HN 0.752 nan 8.190 nan 0.000 0.475 277 A N 0.036 122.887 122.820 0.053 0.000 2.256 277 A HA 0.686 5.006 4.320 -0.000 0.000 0.318 277 A C 0.030 177.639 177.584 0.043 0.000 1.103 277 A CA 0.371 52.479 52.037 0.119 0.000 0.860 277 A CB 0.807 19.978 19.000 0.285 0.000 1.182 277 A HN 0.703 nan 8.150 nan 0.000 0.501 278 T N -1.409 113.163 114.554 0.029 0.000 2.883 278 T HA 0.513 4.862 4.350 -0.000 0.000 0.296 278 T C -0.449 174.240 174.700 -0.020 0.000 1.117 278 T CA -0.881 61.218 62.100 -0.003 0.000 1.006 278 T CB 0.731 69.591 68.868 -0.014 0.000 1.191 278 T HN 0.551 nan 8.240 nan 0.000 0.508 279 N N 1.503 120.178 118.700 -0.043 0.000 2.492 279 N HA 0.257 4.997 4.740 -0.000 0.000 0.262 279 N C 1.642 177.092 175.510 -0.099 0.000 1.202 279 N CA 0.590 53.590 53.050 -0.083 0.000 0.926 279 N CB 1.066 39.508 38.487 -0.075 0.000 1.078 279 N HN 0.864 nan 8.380 nan 0.000 0.454 280 T N 0.401 114.855 114.554 -0.167 0.000 2.536 280 T HA -0.084 4.266 4.350 -0.000 0.000 0.236 280 T C 0.041 174.676 174.700 -0.107 0.000 1.227 280 T CA 1.431 63.437 62.100 -0.156 0.000 1.505 280 T CB -0.207 68.500 68.868 -0.269 0.000 0.969 280 T HN 0.526 nan 8.240 nan 0.000 0.390 281 D N -0.543 119.790 120.400 -0.112 0.000 2.750 281 D HA 0.369 5.008 4.640 -0.000 0.000 0.142 281 D C 1.961 178.221 176.300 -0.068 0.000 1.370 281 D CA 0.087 54.045 54.000 -0.071 0.000 1.563 281 D CB -0.706 40.064 40.800 -0.050 0.000 1.697 281 D HN 0.489 nan 8.370 nan 0.000 0.188 282 G N -0.197 108.570 108.800 -0.056 0.000 2.623 282 G HA2 0.007 3.967 3.960 -0.000 0.000 0.214 282 G HA3 0.007 3.967 3.960 -0.000 0.000 0.214 282 G C 0.369 175.243 174.900 -0.044 0.000 1.138 282 G CA 0.223 45.300 45.100 -0.038 0.000 0.794 282 G HN -0.072 nan 8.290 nan 0.000 0.535 283 K N 1.190 121.537 120.400 -0.087 0.000 2.448 283 K HA 0.174 4.494 4.320 -0.000 0.000 0.278 283 K C 1.012 177.536 176.600 -0.126 0.000 1.009 283 K CA -0.158 56.064 56.287 -0.109 0.000 0.995 283 K CB 0.724 33.033 32.500 -0.319 0.000 0.917 283 K HN -0.042 nan 8.250 nan 0.000 0.481 284 N N 1.244 119.959 118.700 0.024 0.000 2.080 284 N HA -0.104 4.636 4.740 -0.000 0.000 0.189 284 N C 0.027 175.562 175.510 0.042 0.000 1.036 284 N CA 1.193 54.273 53.050 0.050 0.000 0.846 284 N CB -0.516 38.033 38.487 0.103 0.000 1.015 284 N HN 0.640 nan 8.380 nan 0.000 0.423 285 Y N -0.417 119.863 120.300 -0.033 0.000 2.296 285 Y HA 0.353 4.903 4.550 -0.000 0.000 0.343 285 Y C 0.117 176.002 175.900 -0.026 0.000 1.292 285 Y CA -2.065 56.007 58.100 -0.047 0.000 1.490 285 Y CB -0.119 38.293 38.460 -0.080 0.000 1.359 285 Y HN -0.146 nan 8.280 nan 0.000 0.599 286 c N 2.489 121.101 118.600 0.021 0.000 2.146 286 c HA 0.419 4.989 4.570 -0.000 0.000 0.338 286 c C 1.527 175.672 174.090 0.091 0.000 1.074 286 c CA -0.189 56.125 56.329 -0.025 0.000 1.527 286 c CB -0.578 41.950 42.510 0.030 0.000 1.915 286 c HN 1.093 nan 8.230 nan 0.000 0.453 287 G N 2.275 111.050 108.800 -0.043 0.000 3.088 287 G HA2 0.335 4.294 3.960 -0.000 0.000 0.212 287 G HA3 0.335 4.294 3.960 -0.000 0.000 0.212 287 G C 0.140 175.245 174.900 0.342 0.000 1.173 287 G CA 0.434 45.650 45.100 0.193 0.000 0.779 287 G HN 0.684 nan 8.290 nan 0.000 0.540 288 L N -2.485 118.896 121.223 0.264 0.000 2.455 288 L HA 0.684 5.023 4.340 -0.000 0.000 0.264 288 L C -2.777 174.051 176.870 -0.071 0.000 0.968 288 L CA -2.898 52.022 54.840 0.132 0.000 0.827 288 L CB 1.930 44.006 42.059 0.028 0.000 1.317 288 L HN -0.289 nan 8.230 nan 0.000 0.407 289 P HA 0.469 nan 4.420 nan 0.000 0.282 289 P C -0.392 176.833 177.300 -0.125 0.000 1.286 289 P CA 0.020 62.868 63.100 -0.419 0.000 0.777 289 P CB 1.035 32.297 31.700 -0.730 0.000 1.184 290 G N -1.241 107.569 108.800 0.017 0.000 2.677 290 G HA2 0.290 4.250 3.960 -0.000 0.000 0.291 290 G HA3 0.290 4.250 3.960 -0.000 0.000 0.291 290 G C -1.378 173.614 174.900 0.154 0.000 1.435 290 G CA -0.638 44.495 45.100 0.055 0.000 0.826 290 G HN 0.408 nan 8.290 nan 0.000 0.491 291 E N -0.341 119.936 120.200 0.128 0.000 2.452 291 E HA 0.396 4.746 4.350 -0.000 0.000 0.261 291 E C -0.755 176.023 176.600 0.298 0.000 0.987 291 E CA 0.891 57.414 56.400 0.204 0.000 0.926 291 E CB 0.482 30.338 29.700 0.261 0.000 0.934 291 E HN 0.588 nan 8.360 nan 0.000 0.452 292 Y N 0.404 120.806 120.300 0.169 0.000 2.687 292 Y HA 0.348 4.897 4.550 -0.000 0.000 0.338 292 Y C -2.207 173.680 175.900 -0.022 0.000 1.189 292 Y CA -1.417 56.662 58.100 -0.035 0.000 1.097 292 Y CB 0.802 39.232 38.460 -0.050 0.000 1.342 292 Y HN 0.631 nan 8.280 nan 0.000 0.461 293 W N 6.706 127.712 121.300 -0.491 0.000 2.538 293 W HA 0.425 5.085 4.660 -0.000 0.000 0.322 293 W C -0.479 175.915 176.519 -0.207 0.000 1.028 293 W CA -1.138 55.891 57.345 -0.526 0.000 1.228 293 W CB 2.264 30.941 29.460 -1.305 0.000 1.356 293 W HN 0.948 nan 8.180 nan 0.000 0.452 294 L N 5.722 126.675 121.223 -0.450 0.000 2.362 294 L HA 0.186 4.526 4.340 -0.000 0.000 0.219 294 L C 0.829 177.406 176.870 -0.489 0.000 1.134 294 L CA 2.040 56.706 54.840 -0.290 0.000 0.807 294 L CB -0.566 41.377 42.059 -0.194 0.000 0.927 294 L HN 0.695 nan 8.230 nan 0.000 0.447 295 G N -0.957 107.293 108.800 -0.917 0.000 3.039 295 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.686 295 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.686 295 G C 0.126 174.776 174.900 -0.418 0.000 1.066 295 G CA -0.149 44.708 45.100 -0.405 0.000 0.774 295 G HN 0.207 nan 8.290 nan 0.000 0.591 296 N N 1.007 119.540 118.700 -0.278 0.000 2.060 296 N HA -0.127 4.612 4.740 -0.000 0.000 0.195 296 N C 1.714 177.083 175.510 -0.234 0.000 1.028 296 N CA 1.946 54.677 53.050 -0.531 0.000 0.861 296 N CB -0.160 37.496 38.487 -1.385 0.000 1.029 296 N HN 0.700 nan 8.380 nan 0.000 0.428 297 D N 0.738 121.111 120.400 -0.045 0.000 2.077 297 D HA -0.082 4.557 4.640 -0.000 0.000 0.196 297 D C 1.833 178.119 176.300 -0.023 0.000 0.986 297 D CA 1.049 55.102 54.000 0.087 0.000 0.829 297 D CB -0.263 40.586 40.800 0.082 0.000 0.983 297 D HN 0.206 nan 8.370 nan 0.000 0.453 298 K N 0.399 120.711 120.400 -0.148 0.000 2.173 298 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 298 K C 2.147 178.704 176.600 -0.072 0.000 1.046 298 K CA 0.813 56.967 56.287 -0.222 0.000 0.929 298 K CB -0.062 32.103 32.500 -0.558 0.000 0.720 298 K HN 0.261 nan 8.250 nan 0.000 0.453 299 I N -0.085 120.419 120.570 -0.109 0.000 2.296 299 I HA -0.212 3.957 4.170 -0.000 0.000 0.242 299 I C 2.326 178.457 176.117 0.024 0.000 1.087 299 I CA 1.093 62.369 61.300 -0.039 0.000 1.393 299 I CB -0.566 37.359 38.000 -0.124 0.000 1.093 299 I HN 0.182 nan 8.210 nan 0.000 0.421 300 S N 0.568 116.283 115.700 0.026 0.000 2.400 300 S HA -0.279 4.191 4.470 -0.000 0.000 0.232 300 S C 1.986 176.613 174.600 0.044 0.000 1.025 300 S CA 1.169 59.402 58.200 0.056 0.000 0.993 300 S CB -0.571 62.739 63.200 0.183 0.000 0.808 300 S HN 0.461 nan 8.310 nan 0.000 0.478 301 Q N 0.787 120.621 119.800 0.058 0.000 2.224 301 Q HA 0.038 4.378 4.340 -0.000 0.000 0.203 301 Q C 2.040 178.084 176.000 0.073 0.000 0.970 301 Q CA 1.081 56.923 55.803 0.066 0.000 0.865 301 Q CB -0.157 28.628 28.738 0.080 0.000 0.922 301 Q HN 0.679 nan 8.270 nan 0.000 0.445 302 L N -0.113 121.160 121.223 0.083 0.000 2.202 302 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 302 L C 2.644 179.552 176.870 0.063 0.000 1.083 302 L CA 1.402 56.295 54.840 0.088 0.000 0.790 302 L CB -0.662 41.469 42.059 0.121 0.000 0.942 302 L HN 0.260 nan 8.230 nan 0.000 0.452 303 T N -2.259 112.324 114.554 0.048 0.000 2.777 303 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 303 T C 1.944 176.643 174.700 -0.002 0.000 1.040 303 T CA 0.797 62.906 62.100 0.016 0.000 1.141 303 T CB -0.312 68.490 68.868 -0.111 0.000 0.868 303 T HN 0.231 nan 8.240 nan 0.000 0.444 304 R N 0.216 120.714 120.500 -0.004 0.000 2.285 304 R HA 0.254 4.594 4.340 -0.000 0.000 0.213 304 R C 2.333 178.641 176.300 0.013 0.000 1.068 304 R CA 0.832 56.933 56.100 0.001 0.000 1.004 304 R CB -0.450 29.853 30.300 0.004 0.000 0.873 304 R HN 0.443 nan 8.270 nan 0.000 0.467 305 M N -0.010 119.603 119.600 0.021 0.000 2.549 305 M HA 0.003 4.482 4.480 -0.000 0.000 0.260 305 M C 0.189 176.499 176.300 0.016 0.000 1.076 305 M CA 0.903 56.217 55.300 0.023 0.000 1.090 305 M CB 0.491 33.109 32.600 0.029 0.000 1.418 305 M HN 0.199 nan 8.290 nan 0.000 0.486 306 G N -0.103 108.703 108.800 0.010 0.000 2.347 306 G HA2 0.077 4.037 3.960 -0.000 0.000 0.321 306 G HA3 0.077 4.037 3.960 -0.000 0.000 0.321 306 G C -3.147 171.750 174.900 -0.004 0.000 1.412 306 G CA -1.231 43.872 45.100 0.004 0.000 0.990 306 G HN 0.021 nan 8.290 nan 0.000 0.637 307 P HA 0.121 nan 4.420 nan 0.000 0.257 307 P C -0.184 177.123 177.300 0.010 0.000 1.153 307 P CA 0.832 63.944 63.100 0.020 0.000 0.762 307 P CB 0.079 31.788 31.700 0.015 0.000 0.743 308 T N 3.067 117.665 114.554 0.074 0.000 2.840 308 T HA 0.314 4.664 4.350 -0.000 0.000 0.287 308 T C 0.051 174.847 174.700 0.160 0.000 0.991 308 T CA -0.770 61.385 62.100 0.092 0.000 0.964 308 T CB 1.552 70.503 68.868 0.139 0.000 0.954 308 T HN 0.450 nan 8.240 nan 0.000 0.438 309 E N 3.077 123.333 120.200 0.094 0.000 2.283 309 E HA 0.637 4.987 4.350 -0.000 0.000 0.271 309 E C -1.162 175.477 176.600 0.065 0.000 1.031 309 E CA -0.998 55.448 56.400 0.077 0.000 0.868 309 E CB 1.379 30.969 29.700 -0.183 0.000 1.094 309 E HN 0.404 nan 8.360 nan 0.000 0.401 310 L N 3.299 124.508 121.223 -0.023 0.000 2.409 310 L HA 0.449 4.789 4.340 -0.000 0.000 0.272 310 L C -1.923 174.741 176.870 -0.344 0.000 0.980 310 L CA -0.903 53.831 54.840 -0.177 0.000 0.826 310 L CB 1.776 43.683 42.059 -0.253 0.000 1.268 310 L HN 0.676 nan 8.230 nan 0.000 0.407 311 L N 6.221 127.139 121.223 -0.509 0.000 2.346 311 L HA 0.709 5.049 4.340 -0.000 0.000 0.276 311 L C -1.320 175.307 176.870 -0.405 0.000 1.006 311 L CA -0.196 54.289 54.840 -0.592 0.000 0.817 311 L CB 1.599 43.011 42.059 -1.078 0.000 1.272 311 L HN 0.612 nan 8.230 nan 0.000 0.421 312 I N 4.300 124.708 120.570 -0.269 0.000 2.439 312 I HA 0.393 4.563 4.170 -0.000 0.000 0.283 312 I C -0.572 175.345 176.117 -0.334 0.000 1.023 312 I CA -0.436 60.712 61.300 -0.253 0.000 1.100 312 I CB 1.629 39.532 38.000 -0.160 0.000 1.238 312 I HN 0.634 nan 8.210 nan 0.000 0.445 313 E N 7.405 127.412 120.200 -0.322 0.000 2.222 313 E HA 0.769 5.119 4.350 -0.000 0.000 0.267 313 E C -0.630 175.796 176.600 -0.288 0.000 0.963 313 E CA -0.831 55.377 56.400 -0.320 0.000 0.837 313 E CB 2.146 31.682 29.700 -0.274 0.000 1.183 313 E HN 0.472 nan 8.360 nan 0.000 0.403 314 M N -0.266 119.165 119.600 -0.281 0.000 2.520 314 M HA 0.568 5.048 4.480 -0.000 0.000 0.280 314 M C -1.416 174.847 176.300 -0.062 0.000 1.232 314 M CA -0.849 54.359 55.300 -0.154 0.000 0.892 314 M CB 2.283 34.817 32.600 -0.109 0.000 1.728 314 M HN 0.504 nan 8.290 nan 0.000 0.475 315 E N 0.870 121.101 120.200 0.052 0.000 2.317 315 E HA 0.434 4.784 4.350 -0.000 0.000 0.270 315 E C -1.474 175.228 176.600 0.169 0.000 0.885 315 E CA -0.508 55.952 56.400 0.100 0.000 0.760 315 E CB 2.439 32.106 29.700 -0.055 0.000 1.227 315 E HN 0.702 nan 8.360 nan 0.000 0.434 316 D N 1.600 122.158 120.400 0.263 0.000 2.380 316 D HA 0.069 4.708 4.640 -0.000 0.000 0.254 316 D C 0.014 176.349 176.300 0.057 0.000 1.288 316 D CA 0.142 54.275 54.000 0.223 0.000 1.008 316 D CB 0.337 41.248 40.800 0.186 0.000 1.099 316 D HN 0.512 nan 8.370 nan 0.000 0.537 317 W N -0.358 120.996 121.300 0.089 0.000 3.220 317 W HA 0.158 4.818 4.660 -0.000 0.000 0.328 317 W C 1.654 178.172 176.519 -0.000 0.000 1.205 317 W CA -0.252 57.080 57.345 -0.021 0.000 1.773 317 W CB 0.513 29.923 29.460 -0.083 0.000 1.086 317 W HN 0.104 nan 8.180 nan 0.000 0.622 318 K N -0.949 119.569 120.400 0.197 0.000 2.276 318 K HA 0.349 4.669 4.320 -0.000 0.000 0.198 318 K C 1.679 178.327 176.600 0.080 0.000 1.052 318 K CA 1.279 57.639 56.287 0.121 0.000 0.984 318 K CB 0.427 32.982 32.500 0.091 0.000 0.836 318 K HN 0.168 nan 8.250 nan 0.000 0.490 319 G N 1.115 109.961 108.800 0.076 0.000 3.006 319 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.195 319 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.195 319 G C -0.361 174.584 174.900 0.074 0.000 1.034 319 G CA -0.244 44.885 45.100 0.047 0.000 0.807 319 G HN 0.291 nan 8.290 nan 0.000 0.469 320 D N 0.904 121.383 120.400 0.132 0.000 2.383 320 D HA 0.457 5.097 4.640 -0.000 0.000 0.233 320 D C 0.380 176.797 176.300 0.195 0.000 1.233 320 D CA 1.121 55.233 54.000 0.187 0.000 0.881 320 D CB 0.495 41.486 40.800 0.317 0.000 1.212 320 D HN 0.487 nan 8.370 nan 0.000 0.467 321 K N -0.059 120.370 120.400 0.049 0.000 2.557 321 K HA 0.556 4.876 4.320 -0.000 0.000 0.261 321 K C -1.793 174.589 176.600 -0.364 0.000 0.932 321 K CA -0.764 55.446 56.287 -0.129 0.000 0.829 321 K CB 1.459 33.900 32.500 -0.098 0.000 1.358 321 K HN 0.272 nan 8.250 nan 0.000 0.430 322 V N -0.465 119.084 119.914 -0.609 0.000 3.114 322 V HA 0.709 4.828 4.120 -0.000 0.000 0.308 322 V C -1.413 174.371 176.094 -0.517 0.000 1.168 322 V CA -1.030 60.882 62.300 -0.647 0.000 1.015 322 V CB 1.700 32.895 31.823 -1.046 0.000 1.050 322 V HN 0.897 nan 8.190 nan 0.000 0.433 323 K N 1.665 121.828 120.400 -0.394 0.000 2.350 323 K HA 0.990 5.310 4.320 -0.000 0.000 0.241 323 K C -0.781 175.685 176.600 -0.223 0.000 0.994 323 K CA -0.607 55.490 56.287 -0.316 0.000 0.839 323 K CB 2.564 34.919 32.500 -0.241 0.000 1.244 323 K HN 1.451 nan 8.250 nan 0.000 0.443 324 A N 1.851 124.592 122.820 -0.133 0.000 2.499 324 A HA 0.293 4.613 4.320 -0.000 0.000 0.280 324 A C -1.759 175.978 177.584 0.255 0.000 1.135 324 A CA -0.672 51.466 52.037 0.169 0.000 0.744 324 A CB 0.575 19.744 19.000 0.281 0.000 1.213 324 A HN 0.734 nan 8.150 nan 0.000 0.434 325 H N 2.252 121.320 119.070 -0.005 0.000 2.488 325 H HA 0.660 5.216 4.556 -0.000 0.000 0.322 325 H C -1.785 173.480 175.328 -0.105 0.000 1.078 325 H CA -0.387 55.650 56.048 -0.019 0.000 1.260 325 H CB 0.643 30.320 29.762 -0.142 0.000 1.425 325 H HN 0.535 nan 8.280 nan 0.000 0.471 326 Y N 1.333 121.857 120.300 0.373 0.000 2.499 326 Y HA 0.361 4.911 4.550 -0.000 0.000 0.347 326 Y C 1.108 177.216 175.900 0.346 0.000 0.987 326 Y CA -0.753 57.556 58.100 0.348 0.000 1.044 326 Y CB 2.403 41.007 38.460 0.239 0.000 1.245 326 Y HN 0.782 nan 8.280 nan 0.000 0.461 327 G N -0.251 108.800 108.800 0.419 0.000 3.575 327 G HA2 0.354 4.314 3.960 -0.000 0.000 0.273 327 G HA3 0.354 4.314 3.960 -0.000 0.000 0.273 327 G C 0.746 175.837 174.900 0.317 0.000 1.053 327 G CA 0.249 45.577 45.100 0.379 0.000 0.803 327 G HN 0.919 nan 8.290 nan 0.000 0.528 328 G N 0.017 109.003 108.800 0.310 0.000 3.829 328 G HA2 0.238 4.198 3.960 -0.000 0.000 0.279 328 G HA3 0.238 4.198 3.960 -0.000 0.000 0.279 328 G C -0.081 174.939 174.900 0.199 0.000 1.008 328 G CA -0.605 44.630 45.100 0.225 0.000 0.840 328 G HN 0.173 nan 8.290 nan 0.000 0.474 329 F N 4.149 124.143 119.950 0.073 0.000 2.580 329 F HA 0.330 4.857 4.527 -0.000 0.000 0.398 329 F C 0.571 176.360 175.800 -0.020 0.000 1.023 329 F CA 0.791 58.784 58.000 -0.011 0.000 1.188 329 F CB 0.585 39.577 39.000 -0.014 0.000 1.005 329 F HN 0.041 nan 8.300 nan 0.000 0.546 330 T N 3.876 118.095 114.554 -0.559 0.000 3.566 330 T HA 0.451 4.801 4.350 -0.000 0.000 0.330 330 T C -1.088 173.317 174.700 -0.492 0.000 0.877 330 T CA -0.970 60.876 62.100 -0.422 0.000 1.030 330 T CB -0.257 68.512 68.868 -0.164 0.000 1.033 330 T HN 0.326 nan 8.240 nan 0.000 0.463 331 V N 3.315 122.902 119.914 -0.545 0.000 2.461 331 V HA 0.399 4.519 4.120 -0.000 0.000 0.275 331 V C 0.947 177.002 176.094 -0.065 0.000 1.047 331 V CA -0.533 61.590 62.300 -0.295 0.000 0.955 331 V CB 1.134 32.854 31.823 -0.172 0.000 0.988 331 V HN 0.892 nan 8.190 nan 0.000 0.471 332 Q N 3.663 123.466 119.800 0.005 0.000 2.700 332 Q HA 0.136 4.476 4.340 -0.000 0.000 0.191 332 Q C 0.581 176.610 176.000 0.048 0.000 1.134 332 Q CA 0.213 56.029 55.803 0.022 0.000 1.193 332 Q CB 0.379 29.133 28.738 0.026 0.000 1.250 332 Q HN 0.956 nan 8.270 nan 0.000 0.670 333 N N -0.925 117.747 118.700 -0.046 0.000 2.448 333 N HA 0.020 4.760 4.740 -0.000 0.000 0.274 333 N C 0.273 175.467 175.510 -0.526 0.000 1.239 333 N CA -0.174 52.788 53.050 -0.146 0.000 0.982 333 N CB 0.084 38.519 38.487 -0.086 0.000 1.199 333 N HN 0.735 nan 8.380 nan 0.000 0.576 334 E N -0.543 119.203 120.200 -0.755 0.000 2.118 334 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 334 E C 1.616 177.989 176.600 -0.379 0.000 0.992 334 E CA 1.300 57.140 56.400 -0.932 0.000 0.804 334 E CB -0.331 29.168 29.700 -0.336 0.000 0.741 334 E HN 0.667 nan 8.360 nan 0.000 0.458 335 A N 0.901 123.579 122.820 -0.237 0.000 1.986 335 A HA -0.202 4.117 4.320 -0.000 0.000 0.220 335 A C 1.459 178.942 177.584 -0.168 0.000 1.171 335 A CA 1.795 53.742 52.037 -0.150 0.000 0.640 335 A CB -0.497 18.445 19.000 -0.096 0.000 0.811 335 A HN 0.355 nan 8.150 nan 0.000 0.451 336 N N -0.488 118.097 118.700 -0.191 0.000 2.321 336 N HA 0.145 4.884 4.740 -0.000 0.000 0.242 336 N C -0.646 174.700 175.510 -0.274 0.000 1.141 336 N CA -0.211 52.725 53.050 -0.189 0.000 0.864 336 N CB 0.361 38.800 38.487 -0.080 0.000 1.100 336 N HN 0.181 nan 8.380 nan 0.000 0.510 337 K N 0.262 120.507 120.400 -0.258 0.000 3.071 337 K HA -0.242 4.078 4.320 -0.000 0.000 0.265 337 K C -0.849 175.912 176.600 0.268 0.000 1.060 337 K CA 0.468 56.717 56.287 -0.063 0.000 0.767 337 K CB -2.246 29.959 32.500 -0.492 0.000 1.241 337 K HN 0.456 nan 8.250 nan 0.000 0.486 338 Y N -1.328 119.086 120.300 0.191 0.000 3.617 338 Y HA -0.302 4.248 4.550 -0.000 0.000 0.215 338 Y C 1.064 177.191 175.900 0.379 0.000 1.178 338 Y CA 1.529 59.763 58.100 0.223 0.000 1.517 338 Y CB -2.139 36.405 38.460 0.140 0.000 1.457 338 Y HN 0.510 nan 8.280 nan 0.000 0.615 339 Q N 1.013 121.048 119.800 0.391 0.000 2.436 339 Q HA 0.030 4.370 4.340 -0.000 0.000 0.326 339 Q C 0.479 176.514 176.000 0.058 0.000 1.079 339 Q CA 0.205 56.241 55.803 0.389 0.000 1.049 339 Q CB 0.268 29.227 28.738 0.368 0.000 1.047 339 Q HN 0.614 nan 8.270 nan 0.000 0.386 340 I N 2.551 122.961 120.570 -0.268 0.000 2.713 340 I HA 0.327 4.497 4.170 -0.000 0.000 0.300 340 I C -0.670 175.203 176.117 -0.407 0.000 1.009 340 I CA -0.029 60.819 61.300 -0.754 0.000 1.305 340 I CB 1.460 38.313 38.000 -1.911 0.000 1.430 340 I HN 0.659 nan 8.210 nan 0.000 0.546 341 S N 5.835 121.303 115.700 -0.386 0.000 2.428 341 S HA 0.377 4.847 4.470 -0.000 0.000 0.269 341 S C -0.992 173.548 174.600 -0.101 0.000 1.026 341 S CA -0.631 57.460 58.200 -0.181 0.000 1.019 341 S CB 0.480 63.613 63.200 -0.111 0.000 1.191 341 S HN 0.608 nan 8.310 nan 0.000 0.429 342 V N 2.720 122.637 119.914 0.005 0.000 3.193 342 V HA 0.751 4.871 4.120 -0.000 0.000 0.320 342 V C 0.331 176.543 176.094 0.197 0.000 1.112 342 V CA -0.394 62.003 62.300 0.162 0.000 1.026 342 V CB 1.906 33.884 31.823 0.260 0.000 1.128 342 V HN 0.925 nan 8.190 nan 0.000 0.452 343 N N -0.844 118.017 118.700 0.267 0.000 1.885 343 N HA 0.204 4.944 4.740 -0.000 0.000 0.229 343 N C -0.581 175.044 175.510 0.190 0.000 1.411 343 N CA -0.087 53.082 53.050 0.198 0.000 0.790 343 N CB 0.723 39.295 38.487 0.141 0.000 1.064 343 N HN 0.669 nan 8.380 nan 0.000 0.492 344 K N 1.097 121.630 120.400 0.220 0.000 2.723 344 K HA 0.187 4.507 4.320 -0.000 0.000 0.229 344 K C -1.585 175.042 176.600 0.045 0.000 1.022 344 K CA -0.508 55.861 56.287 0.136 0.000 1.045 344 K CB -0.181 32.402 32.500 0.138 0.000 1.227 344 K HN 0.036 nan 8.250 nan 0.000 0.516 345 Y N 2.575 122.769 120.300 -0.176 0.000 2.314 345 Y HA 0.605 5.154 4.550 -0.000 0.000 0.334 345 Y C -0.420 175.348 175.900 -0.221 0.000 1.266 345 Y CA -0.172 57.691 58.100 -0.395 0.000 1.391 345 Y CB 0.826 39.060 38.460 -0.377 0.000 1.306 345 Y HN 0.591 nan 8.280 nan 0.000 0.558 346 R N 2.756 122.554 120.500 -1.170 0.000 3.070 346 R HA 0.502 4.842 4.340 -0.000 0.000 0.249 346 R C -1.391 174.335 176.300 -0.955 0.000 1.124 346 R CA 0.260 55.802 56.100 -0.931 0.000 1.111 346 R CB 0.629 30.639 30.300 -0.483 0.000 1.268 346 R HN 1.209 nan 8.270 nan 0.000 0.466 347 G N 0.351 108.680 108.800 -0.784 0.000 2.359 347 G HA2 0.041 4.001 3.960 -0.000 0.000 0.293 347 G HA3 0.041 4.001 3.960 -0.000 0.000 0.293 347 G C 0.006 174.806 174.900 -0.167 0.000 1.300 347 G CA -0.031 44.840 45.100 -0.381 0.000 0.888 347 G HN 0.529 nan 8.290 nan 0.000 0.541 348 T N -2.330 112.149 114.554 -0.124 0.000 3.040 348 T HA 0.525 4.874 4.350 -0.000 0.000 0.250 348 T C 2.000 176.590 174.700 -0.183 0.000 1.058 348 T CA 1.521 63.543 62.100 -0.130 0.000 0.988 348 T CB 0.792 69.536 68.868 -0.208 0.000 0.993 348 T HN 1.557 nan 8.240 nan 0.000 0.519 349 A N 1.375 124.103 122.820 -0.153 0.000 2.030 349 A HA 0.662 4.981 4.320 -0.000 0.000 0.215 349 A C 1.414 179.105 177.584 0.179 0.000 1.164 349 A CA 0.410 52.293 52.037 -0.257 0.000 0.697 349 A CB -0.607 18.032 19.000 -0.602 0.000 0.827 349 A HN 1.426 nan 8.150 nan 0.000 0.457 350 G N -0.563 108.442 108.800 0.341 0.000 3.069 350 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 350 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 350 G C -0.492 174.467 174.900 0.099 0.000 1.161 350 G CA -0.195 45.079 45.100 0.291 0.000 0.804 350 G HN 0.557 nan 8.290 nan 0.000 0.608 351 N N 1.336 119.710 118.700 -0.542 0.000 2.744 351 N HA 0.429 5.169 4.740 -0.000 0.000 0.290 351 N C 1.656 177.098 175.510 -0.114 0.000 1.206 351 N CA 0.793 53.416 53.050 -0.712 0.000 1.119 351 N CB 0.138 38.051 38.487 -0.957 0.000 1.449 351 N HN 0.934 nan 8.380 nan 0.000 0.514 352 A N 3.192 126.039 122.820 0.045 0.000 1.872 352 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 352 A C 1.994 179.587 177.584 0.014 0.000 1.187 352 A CA 0.716 52.685 52.037 -0.112 0.000 0.614 352 A CB -0.425 18.200 19.000 -0.625 0.000 0.826 352 A HN 0.638 nan 8.150 nan 0.000 0.442 353 L N -0.672 120.614 121.223 0.105 0.000 2.051 353 L HA -0.238 4.102 4.340 -0.000 0.000 0.214 353 L C 2.619 179.599 176.870 0.182 0.000 1.076 353 L CA 2.135 57.096 54.840 0.201 0.000 0.758 353 L CB -0.532 41.577 42.059 0.083 0.000 0.890 353 L HN 0.730 nan 8.230 nan 0.000 0.433 354 M N -4.272 115.422 119.600 0.157 0.000 2.347 354 M HA 0.255 4.735 4.480 -0.000 0.000 0.302 354 M C -0.218 176.114 176.300 0.053 0.000 1.051 354 M CA 0.427 55.789 55.300 0.104 0.000 0.988 354 M CB 0.586 33.270 32.600 0.140 0.000 1.475 354 M HN -0.102 nan 8.290 nan 0.000 0.530 355 D N 1.529 121.948 120.400 0.031 0.000 2.527 355 D HA 0.357 4.996 4.640 -0.000 0.000 0.224 355 D C 1.003 177.296 176.300 -0.011 0.000 1.217 355 D CA 0.853 54.856 54.000 0.006 0.000 0.819 355 D CB 1.247 42.044 40.800 -0.006 0.000 1.061 355 D HN 0.571 nan 8.370 nan 0.000 0.515 356 G N 1.427 110.212 108.800 -0.025 0.000 2.740 356 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.250 356 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.250 356 G C 0.306 175.182 174.900 -0.041 0.000 1.358 356 G CA -0.332 44.736 45.100 -0.054 0.000 0.897 356 G HN 0.473 nan 8.290 nan 0.000 0.567 357 A N -0.473 122.321 122.820 -0.044 0.000 2.425 357 A HA 0.639 4.959 4.320 -0.000 0.000 0.249 357 A C 1.665 179.251 177.584 0.003 0.000 1.084 357 A CA 1.104 53.128 52.037 -0.022 0.000 0.781 357 A CB 0.470 19.453 19.000 -0.028 0.000 1.019 357 A HN 2.280 nan 8.150 nan 0.000 0.490 358 S N 1.072 116.790 115.700 0.030 0.000 2.561 358 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 358 S C 1.146 175.767 174.600 0.035 0.000 0.977 358 S CA 0.923 59.147 58.200 0.041 0.000 0.926 358 S CB -0.108 63.134 63.200 0.069 0.000 0.769 358 S HN 0.742 nan 8.310 nan 0.000 0.533 359 Q N 0.168 119.986 119.800 0.030 0.000 2.424 359 Q HA 0.341 4.681 4.340 -0.000 0.000 0.204 359 Q C 0.190 176.198 176.000 0.013 0.000 0.933 359 Q CA 0.343 56.161 55.803 0.026 0.000 0.929 359 Q CB 0.102 28.858 28.738 0.031 0.000 1.037 359 Q HN 0.394 nan 8.270 nan 0.000 0.511 360 L N -0.161 121.065 121.223 0.005 0.000 2.492 360 L HA 0.629 4.969 4.340 -0.000 0.000 0.263 360 L C 0.067 176.937 176.870 -0.000 0.000 1.062 360 L CA -0.591 54.248 54.840 -0.002 0.000 0.817 360 L CB 0.707 42.758 42.059 -0.014 0.000 1.441 360 L HN 0.233 nan 8.230 nan 0.000 0.493 361 M N -1.656 117.942 119.600 -0.003 0.000 2.732 361 M HA 0.632 5.111 4.480 -0.000 0.000 0.272 361 M C 0.125 176.423 176.300 -0.003 0.000 1.203 361 M CA -0.144 55.156 55.300 -0.001 0.000 0.841 361 M CB 1.918 34.520 32.600 0.003 0.000 1.685 361 M HN 0.652 nan 8.290 nan 0.000 0.492 362 G N 1.193 109.993 108.800 -0.001 0.000 2.556 362 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.283 362 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.283 362 G C 0.267 175.165 174.900 -0.004 0.000 1.177 362 G CA 0.683 45.782 45.100 -0.001 0.000 0.978 362 G HN 0.947 nan 8.290 nan 0.000 0.554 363 E N 0.939 121.136 120.200 -0.004 0.000 2.204 363 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 363 E C 2.326 178.920 176.600 -0.011 0.000 0.989 363 E CA 0.805 57.202 56.400 -0.006 0.000 0.824 363 E CB -0.239 29.459 29.700 -0.002 0.000 0.756 363 E HN 0.546 nan 8.360 nan 0.000 0.477 364 N N 0.933 119.626 118.700 -0.011 0.000 2.069 364 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 364 N C 2.038 177.533 175.510 -0.026 0.000 1.031 364 N CA 0.852 53.891 53.050 -0.017 0.000 0.852 364 N CB -0.105 38.374 38.487 -0.014 0.000 1.018 364 N HN 0.070 nan 8.380 nan 0.000 0.423 365 R N 0.964 121.452 120.500 -0.020 0.000 2.070 365 R HA -0.107 4.233 4.340 -0.000 0.000 0.233 365 R C 2.239 178.519 176.300 -0.032 0.000 1.137 365 R CA 1.917 58.002 56.100 -0.024 0.000 0.945 365 R CB -0.586 29.707 30.300 -0.012 0.000 0.845 365 R HN 0.270 nan 8.270 nan 0.000 0.430 366 T N -1.259 113.281 114.554 -0.023 0.000 3.118 366 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 366 T C 1.339 176.017 174.700 -0.036 0.000 1.166 366 T CA 0.851 62.935 62.100 -0.025 0.000 1.073 366 T CB 0.029 68.888 68.868 -0.014 0.000 0.884 366 T HN 0.114 nan 8.240 nan 0.000 0.550 367 M N 1.656 121.230 119.600 -0.044 0.000 2.405 367 M HA 0.244 4.724 4.480 -0.000 0.000 0.292 367 M C 1.408 177.656 176.300 -0.085 0.000 1.111 367 M CA 0.418 55.688 55.300 -0.050 0.000 0.979 367 M CB -0.076 32.508 32.600 -0.028 0.000 1.426 367 M HN 0.546 nan 8.290 nan 0.000 0.509 368 T N -3.173 111.309 114.554 -0.120 0.000 3.040 368 T HA 0.333 4.683 4.350 -0.000 0.000 0.266 368 T C 0.491 174.981 174.700 -0.351 0.000 1.005 368 T CA -0.232 61.743 62.100 -0.208 0.000 0.906 368 T CB 0.250 69.025 68.868 -0.156 0.000 1.082 368 T HN -0.015 nan 8.240 nan 0.000 0.531 369 I N 3.530 123.973 120.570 -0.212 0.000 2.587 369 I HA 0.138 4.308 4.170 -0.000 0.000 0.284 369 I C 1.498 177.494 176.117 -0.202 0.000 1.134 369 I CA -0.098 61.110 61.300 -0.152 0.000 1.410 369 I CB 0.310 38.274 38.000 -0.059 0.000 1.392 369 I HN 0.258 nan 8.210 nan 0.000 0.545 370 H N 3.560 122.653 119.070 0.039 0.000 2.482 370 H HA 0.047 4.603 4.556 -0.000 0.000 0.286 370 H C 0.909 176.205 175.328 -0.053 0.000 1.017 370 H CA 0.106 56.175 56.048 0.035 0.000 1.322 370 H CB 0.103 29.920 29.762 0.091 0.000 1.426 370 H HN 0.544 nan 8.280 nan 0.000 0.546 371 N N 0.973 119.700 118.700 0.044 0.000 2.357 371 N HA -0.097 4.643 4.740 -0.000 0.000 0.257 371 N C 1.071 176.554 175.510 -0.045 0.000 1.250 371 N CA 1.497 54.532 53.050 -0.025 0.000 0.862 371 N CB 0.504 38.998 38.487 0.012 0.000 1.066 371 N HN 0.595 nan 8.380 nan 0.000 0.468 372 G N 2.190 110.946 108.800 -0.073 0.000 2.162 372 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.260 372 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.260 372 G C 0.121 174.977 174.900 -0.073 0.000 0.976 372 G CA 0.386 45.453 45.100 -0.055 0.000 0.655 372 G HN 0.573 nan 8.290 nan 0.000 0.533 373 M N 0.504 120.082 119.600 -0.038 0.000 2.277 373 M HA 0.716 5.196 4.480 -0.000 0.000 0.350 373 M C 0.416 176.916 176.300 0.333 0.000 1.180 373 M CA -1.084 54.236 55.300 0.034 0.000 1.103 373 M CB 0.305 32.976 32.600 0.118 0.000 1.577 373 M HN 0.023 nan 8.290 nan 0.000 0.459 374 F N 2.029 122.142 119.950 0.272 0.000 2.435 374 F HA 0.255 4.782 4.527 -0.000 0.000 0.316 374 F C 0.003 176.113 175.800 0.516 0.000 1.220 374 F CA -0.739 57.496 58.000 0.392 0.000 1.241 374 F CB -0.015 39.142 39.000 0.261 0.000 1.234 374 F HN 0.362 nan 8.300 nan 0.000 0.569 375 F N 1.400 121.657 119.950 0.512 0.000 2.404 375 F HA 0.475 5.002 4.527 -0.000 0.000 0.354 375 F C -0.133 175.792 175.800 0.210 0.000 1.122 375 F CA -0.451 57.518 58.000 -0.053 0.000 1.080 375 F CB 0.579 39.320 39.000 -0.432 0.000 1.131 375 F HN 0.366 nan 8.300 nan 0.000 0.471 376 S N 2.945 118.552 115.700 -0.155 0.000 2.566 376 S HA 0.883 5.353 4.470 -0.000 0.000 0.298 376 S C -0.501 174.027 174.600 -0.119 0.000 1.083 376 S CA -0.651 57.597 58.200 0.079 0.000 0.978 376 S CB 1.774 65.010 63.200 0.059 0.000 1.073 376 S HN 0.704 nan 8.310 nan 0.000 0.491 377 T N -1.331 113.299 114.554 0.126 0.000 2.907 377 T HA 0.446 4.796 4.350 -0.000 0.000 0.290 377 T C 0.525 175.314 174.700 0.148 0.000 1.066 377 T CA -0.791 61.368 62.100 0.099 0.000 1.012 377 T CB 0.444 69.452 68.868 0.233 0.000 1.184 377 T HN 0.787 nan 8.240 nan 0.000 0.522 378 Y N 0.542 120.893 120.300 0.085 0.000 2.651 378 Y HA 0.052 4.602 4.550 -0.000 0.000 0.296 378 Y C 1.129 177.080 175.900 0.085 0.000 1.150 378 Y CA 1.186 59.318 58.100 0.055 0.000 1.348 378 Y CB -0.556 37.934 38.460 0.048 0.000 0.983 378 Y HN 0.673 nan 8.280 nan 0.000 0.555 379 D N 0.009 120.366 120.400 -0.072 0.000 2.469 379 D HA 0.141 4.781 4.640 -0.000 0.000 0.215 379 D C 0.045 176.369 176.300 0.040 0.000 1.154 379 D CA -0.263 53.700 54.000 -0.061 0.000 0.832 379 D CB 0.004 40.663 40.800 -0.235 0.000 1.008 379 D HN 0.402 nan 8.370 nan 0.000 0.506 380 R N 1.651 122.216 120.500 0.107 0.000 3.009 380 R HA 0.116 4.456 4.340 -0.000 0.000 0.278 380 R C -1.813 174.563 176.300 0.126 0.000 1.515 380 R CA -0.423 55.716 56.100 0.065 0.000 1.055 380 R CB 0.704 30.939 30.300 -0.109 0.000 1.345 380 R HN -0.068 nan 8.270 nan 0.000 0.421 381 D N 2.589 123.082 120.400 0.156 0.000 2.351 381 D HA 0.141 4.781 4.640 -0.000 0.000 0.251 381 D C -0.079 176.234 176.300 0.022 0.000 1.137 381 D CA -0.290 53.767 54.000 0.096 0.000 0.879 381 D CB 0.962 41.964 40.800 0.337 0.000 1.181 381 D HN 0.346 nan 8.370 nan 0.000 0.448 382 N N 1.416 119.968 118.700 -0.245 0.000 2.471 382 N HA 0.042 4.782 4.740 -0.000 0.000 0.270 382 N C -0.945 174.376 175.510 -0.314 0.000 1.490 382 N CA -0.333 52.653 53.050 -0.107 0.000 0.850 382 N CB 0.519 39.177 38.487 0.285 0.000 1.411 382 N HN 0.529 nan 8.380 nan 0.000 0.488 383 D N -1.105 118.751 120.400 -0.907 0.000 2.469 383 D HA 0.243 4.883 4.640 -0.000 0.000 0.278 383 D C 1.298 177.313 176.300 -0.475 0.000 1.231 383 D CA -0.473 53.156 54.000 -0.618 0.000 1.075 383 D CB 0.062 40.496 40.800 -0.610 0.000 1.121 383 D HN -0.031 nan 8.370 nan 0.000 0.571 384 G N -1.111 107.601 108.800 -0.146 0.000 3.562 384 G HA2 0.267 4.227 3.960 -0.000 0.000 0.279 384 G HA3 0.267 4.227 3.960 -0.000 0.000 0.279 384 G C 0.316 175.395 174.900 0.298 0.000 1.314 384 G CA -0.861 44.288 45.100 0.082 0.000 1.189 384 G HN 0.559 nan 8.290 nan 0.000 0.562 385 W N 0.194 121.513 121.300 0.032 0.000 2.048 385 W HA 0.736 5.395 4.660 -0.000 0.000 0.572 385 W C -0.612 175.920 176.519 0.021 0.000 1.941 385 W CA -1.239 56.120 57.345 0.023 0.000 2.181 385 W CB 0.365 29.838 29.460 0.021 0.000 2.444 385 W HN 0.029 nan 8.180 nan 0.000 0.765 386 L N -1.598 119.601 121.223 -0.040 0.000 2.549 386 L HA 0.372 4.712 4.340 -0.000 0.000 0.259 386 L C -0.566 176.046 176.870 -0.431 0.000 0.934 386 L CA -0.991 53.674 54.840 -0.293 0.000 0.865 386 L CB 1.232 43.239 42.059 -0.087 0.000 1.352 386 L HN 0.346 nan 8.230 nan 0.000 0.410 387 T N 2.399 116.671 114.554 -0.471 0.000 2.800 387 T HA 0.493 4.842 4.350 -0.000 0.000 0.266 387 T C 0.372 174.961 174.700 -0.186 0.000 0.939 387 T CA 0.910 62.800 62.100 -0.350 0.000 1.199 387 T CB -0.742 67.955 68.868 -0.285 0.000 0.899 387 T HN 1.006 nan 8.240 nan 0.000 0.555 388 S N 1.992 117.607 115.700 -0.142 0.000 2.815 388 S HA 0.303 4.773 4.470 -0.000 0.000 0.296 388 S C -1.612 172.964 174.600 -0.040 0.000 1.224 388 S CA -1.225 56.931 58.200 -0.073 0.000 0.938 388 S CB 0.747 63.914 63.200 -0.054 0.000 1.285 388 S HN 0.352 nan 8.310 nan 0.000 0.549 389 D N 2.913 123.303 120.400 -0.016 0.000 2.455 389 D HA 0.193 4.832 4.640 -0.000 0.000 0.265 389 D C -1.894 174.418 176.300 0.019 0.000 1.284 389 D CA -0.540 53.461 54.000 0.003 0.000 0.944 389 D CB 0.396 41.201 40.800 0.008 0.000 1.121 389 D HN 0.258 nan 8.370 nan 0.000 0.525 390 P HA -0.081 nan 4.420 nan 0.000 0.280 390 P C 0.967 178.294 177.300 0.045 0.000 1.359 390 P CA 0.421 63.552 63.100 0.052 0.000 0.744 390 P CB 0.060 31.787 31.700 0.044 0.000 1.236 391 R N -0.329 120.196 120.500 0.042 0.000 2.237 391 R HA -0.029 4.310 4.340 -0.000 0.000 0.219 391 R C 0.977 177.309 176.300 0.053 0.000 1.080 391 R CA 0.743 56.869 56.100 0.043 0.000 0.995 391 R CB -0.042 30.283 30.300 0.041 0.000 0.875 391 R HN 0.222 nan 8.270 nan 0.000 0.462 392 K N 1.121 121.564 120.400 0.072 0.000 2.535 392 K HA 0.159 4.479 4.320 -0.000 0.000 0.253 392 K C -1.464 175.233 176.600 0.161 0.000 0.953 392 K CA -0.256 56.089 56.287 0.097 0.000 0.863 392 K CB 1.209 33.773 32.500 0.107 0.000 1.111 392 K HN -0.130 nan 8.250 nan 0.000 0.431 393 Q N 4.655 124.521 119.800 0.110 0.000 2.548 393 Q HA 0.118 4.458 4.340 -0.000 0.000 0.232 393 Q C -0.255 175.702 176.000 -0.072 0.000 0.838 393 Q CA -0.637 55.233 55.803 0.113 0.000 1.032 393 Q CB 0.689 29.506 28.738 0.132 0.000 1.548 393 Q HN 0.862 nan 8.270 nan 0.000 0.479 394 c N 1.313 119.791 118.600 -0.203 0.000 2.403 394 c HA -0.032 4.538 4.570 -0.000 0.000 0.277 394 c C 1.341 175.055 174.090 -0.626 0.000 1.248 394 c CA 1.105 57.201 56.329 -0.389 0.000 1.762 394 c CB -0.199 42.036 42.510 -0.459 0.000 2.014 394 c HN 0.614 nan 8.230 nan 0.000 0.486 395 S N 0.552 115.941 115.700 -0.519 0.000 2.622 395 S HA 0.360 4.830 4.470 -0.000 0.000 0.283 395 S C -0.068 174.469 174.600 -0.106 0.000 1.197 395 S CA -0.526 57.453 58.200 -0.369 0.000 1.146 395 S CB -0.147 62.876 63.200 -0.296 0.000 1.007 395 S HN 0.260 nan 8.310 nan 0.000 0.478 396 K N 2.021 122.348 120.400 -0.120 0.000 2.627 396 K HA 0.301 4.621 4.320 -0.000 0.000 0.269 396 K C 0.542 177.072 176.600 -0.117 0.000 1.029 396 K CA -0.687 55.510 56.287 -0.151 0.000 1.026 396 K CB 0.070 32.297 32.500 -0.456 0.000 1.350 396 K HN 0.774 nan 8.250 nan 0.000 0.506 397 E N 0.810 120.889 120.200 -0.202 0.000 2.459 397 E HA -0.187 4.163 4.350 -0.000 0.000 0.264 397 E C -0.469 175.921 176.600 -0.350 0.000 1.055 397 E CA 0.473 56.607 56.400 -0.444 0.000 0.957 397 E CB 0.156 29.737 29.700 -0.198 0.000 0.952 397 E HN 0.488 nan 8.360 nan 0.000 0.448 398 D N 0.863 120.848 120.400 -0.691 0.000 2.903 398 D HA -0.187 4.453 4.640 -0.000 0.000 0.228 398 D C -0.310 175.940 176.300 -0.083 0.000 1.178 398 D CA 1.340 55.158 54.000 -0.303 0.000 0.740 398 D CB -0.768 39.932 40.800 -0.166 0.000 1.077 398 D HN 0.489 nan 8.370 nan 0.000 0.419 399 G N -1.258 107.518 108.800 -0.041 0.000 2.425 399 G HA2 0.575 4.534 3.960 -0.000 0.000 0.302 399 G HA3 0.575 4.534 3.960 -0.000 0.000 0.302 399 G C 0.645 175.649 174.900 0.174 0.000 1.159 399 G CA -0.247 44.893 45.100 0.067 0.000 0.865 399 G HN 0.305 nan 8.290 nan 0.000 0.515 400 G N -0.878 108.014 108.800 0.153 0.000 2.544 400 G HA2 0.491 4.451 3.960 -0.000 0.000 0.242 400 G HA3 0.491 4.451 3.960 -0.000 0.000 0.242 400 G C 0.436 175.383 174.900 0.078 0.000 1.247 400 G CA 0.248 45.457 45.100 0.183 0.000 0.840 400 G HN 0.841 nan 8.290 nan 0.000 0.578 401 G N -0.048 108.567 108.800 -0.309 0.000 2.322 401 G HA2 0.529 4.489 3.960 -0.000 0.000 0.309 401 G HA3 0.529 4.489 3.960 -0.000 0.000 0.309 401 G C -0.881 173.219 174.900 -1.332 0.000 1.121 401 G CA -0.571 43.936 45.100 -0.989 0.000 0.886 401 G HN 0.633 nan 8.290 nan 0.000 0.447 402 W N 3.262 123.485 121.300 -1.796 0.000 2.989 402 W HA 0.314 4.973 4.660 -0.000 0.000 0.344 402 W C -1.370 174.309 176.519 -1.401 0.000 1.233 402 W CA -1.368 54.921 57.345 -1.760 0.000 1.187 402 W CB 1.047 29.692 29.460 -1.359 0.000 1.443 402 W HN 0.433 nan 8.180 nan 0.000 0.573 403 W N 4.564 125.165 121.300 -1.165 0.000 2.110 403 W HA 0.158 4.818 4.660 -0.000 0.000 0.450 403 W C -0.874 175.522 176.519 -0.206 0.000 0.893 403 W CA -0.144 56.882 57.345 -0.532 0.000 1.688 403 W CB -1.047 28.117 29.460 -0.493 0.000 1.779 403 W HN 0.077 nan 8.180 nan 0.000 0.300 404 Y N 2.063 122.448 120.300 0.143 0.000 2.301 404 Y HA 0.104 4.654 4.550 -0.000 0.000 0.328 404 Y C 0.750 176.701 175.900 0.084 0.000 1.242 404 Y CA 0.127 58.360 58.100 0.222 0.000 1.323 404 Y CB 0.887 39.386 38.460 0.066 0.000 1.266 404 Y HN 0.225 nan 8.280 nan 0.000 0.527 405 N N 1.854 120.694 118.700 0.234 0.000 2.599 405 N HA 0.218 4.958 4.740 -0.000 0.000 0.283 405 N C -0.845 174.682 175.510 0.029 0.000 1.160 405 N CA -0.660 52.419 53.050 0.048 0.000 0.869 405 N CB 0.651 39.120 38.487 -0.031 0.000 1.448 405 N HN 0.528 nan 8.380 nan 0.000 0.535 406 R N 2.253 122.765 120.500 0.019 0.000 3.701 406 R HA -0.262 4.078 4.340 -0.000 0.000 0.276 406 R C 0.271 176.586 176.300 0.026 0.000 1.150 406 R CA 1.075 57.188 56.100 0.022 0.000 0.763 406 R CB -2.848 27.456 30.300 0.006 0.000 1.147 406 R HN 0.958 nan 8.270 nan 0.000 0.489 407 c N -3.155 115.507 118.600 0.104 0.000 5.881 407 c HA -0.209 4.361 4.570 -0.000 0.000 0.328 407 c C 0.383 174.743 174.090 0.449 0.000 2.431 407 c CA 1.006 57.501 56.329 0.276 0.000 2.196 407 c CB -1.246 41.356 42.510 0.154 0.000 3.236 407 c HN 0.903 nan 8.230 nan 0.000 0.263 408 H N -0.533 118.620 119.070 0.138 0.000 2.935 408 H HA 0.586 5.142 4.556 -0.000 0.000 0.297 408 H C -0.217 175.149 175.328 0.062 0.000 1.423 408 H CA 0.120 56.262 56.048 0.157 0.000 1.161 408 H CB 0.940 30.912 29.762 0.350 0.000 1.841 408 H HN 1.261 nan 8.280 nan 0.000 0.506 409 A N 0.621 123.625 122.820 0.307 0.000 2.026 409 A HA 0.730 5.050 4.320 -0.000 0.000 0.198 409 A C 0.661 178.254 177.584 0.014 0.000 1.390 409 A CA 0.809 52.902 52.037 0.093 0.000 0.915 409 A CB 0.186 19.195 19.000 0.015 0.000 0.974 409 A HN 1.118 nan 8.150 nan 0.000 0.477 410 A N -0.160 122.678 122.820 0.029 0.000 2.475 410 A HA 0.676 4.996 4.320 -0.000 0.000 0.301 410 A C -1.246 175.871 177.584 -0.779 0.000 1.059 410 A CA -0.524 51.227 52.037 -0.476 0.000 0.710 410 A CB 1.046 19.381 19.000 -1.108 0.000 1.288 410 A HN 0.179 nan 8.150 nan 0.000 0.408 411 N N 1.790 119.997 118.700 -0.822 0.000 2.751 411 N HA 0.328 5.068 4.740 -0.000 0.000 0.238 411 N C -2.736 172.294 175.510 -0.799 0.000 1.351 411 N CA -1.362 50.963 53.050 -1.208 0.000 0.751 411 N CB 1.647 39.596 38.487 -0.897 0.000 1.342 411 N HN 0.108 nan 8.380 nan 0.000 0.540 412 P HA 0.028 nan 4.420 nan 0.000 0.222 412 P C 0.008 177.064 177.300 -0.406 0.000 1.147 412 P CA 0.994 63.862 63.100 -0.387 0.000 0.790 412 P CB 0.276 31.865 31.700 -0.185 0.000 0.780 413 N N -0.793 117.637 118.700 -0.449 0.000 2.320 413 N HA 0.126 4.866 4.740 -0.000 0.000 0.237 413 N C 0.983 176.334 175.510 -0.264 0.000 1.129 413 N CA 0.116 52.937 53.050 -0.382 0.000 0.854 413 N CB -0.038 38.456 38.487 0.011 0.000 1.083 413 N HN 0.062 nan 8.380 nan 0.000 0.504 414 G N 0.193 108.804 108.800 -0.315 0.000 2.588 414 G HA2 0.205 4.164 3.960 -0.000 0.000 0.278 414 G HA3 0.205 4.164 3.960 -0.000 0.000 0.278 414 G C 0.261 175.056 174.900 -0.175 0.000 1.307 414 G CA -0.554 44.419 45.100 -0.212 0.000 1.016 414 G HN 0.099 nan 8.290 nan 0.000 0.503 415 R N -1.137 119.249 120.500 -0.191 0.000 2.539 415 R HA 0.068 4.408 4.340 -0.000 0.000 0.275 415 R C -1.087 174.977 176.300 -0.394 0.000 1.077 415 R CA -0.342 55.584 56.100 -0.290 0.000 1.097 415 R CB 0.930 30.967 30.300 -0.438 0.000 1.018 415 R HN 0.507 nan 8.270 nan 0.000 0.483 416 Y N 3.326 123.406 120.300 -0.366 0.000 2.714 416 Y HA 0.122 4.672 4.550 -0.000 0.000 0.333 416 Y C -0.779 175.003 175.900 -0.197 0.000 1.220 416 Y CA -0.427 57.553 58.100 -0.200 0.000 1.513 416 Y CB -0.293 38.161 38.460 -0.010 0.000 1.435 416 Y HN 0.383 nan 8.280 nan 0.000 0.489 417 Y N 2.778 122.954 120.300 -0.206 0.000 2.425 417 Y HA -0.032 4.518 4.550 -0.000 0.000 0.331 417 Y C 0.412 176.210 175.900 -0.170 0.000 1.157 417 Y CA -0.418 57.574 58.100 -0.179 0.000 1.372 417 Y CB 0.455 38.673 38.460 -0.403 0.000 1.253 417 Y HN 0.522 nan 8.280 nan 0.000 0.536 418 W N 3.772 124.990 121.300 -0.136 0.000 2.311 418 W HA 0.379 5.039 4.660 -0.000 0.000 0.310 418 W C 0.263 176.189 176.519 -0.987 0.000 1.274 418 W CA -0.098 57.026 57.345 -0.368 0.000 1.215 418 W CB 0.976 30.396 29.460 -0.067 0.000 1.227 418 W HN 0.814 nan 8.180 nan 0.000 0.523 419 G N 4.580 111.602 108.800 -2.964 0.000 2.587 419 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.274 419 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.274 419 G C 0.899 174.819 174.900 -1.634 0.000 1.046 419 G CA 0.164 43.948 45.100 -2.194 0.000 1.308 419 G HN 1.408 nan 8.290 nan 0.000 0.529 420 G N 0.928 108.280 108.800 -2.415 0.000 3.356 420 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.377 420 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.377 420 G C 0.931 175.346 174.900 -0.809 0.000 2.038 420 G CA 1.501 45.663 45.100 -1.564 0.000 2.303 420 G HN 1.360 nan 8.290 nan 0.000 0.974 421 Q N 1.367 120.991 119.800 -0.294 0.000 2.239 421 Q HA 0.305 4.644 4.340 -0.000 0.000 0.286 421 Q C -0.330 175.674 176.000 0.006 0.000 1.102 421 Q CA 0.644 56.445 55.803 -0.003 0.000 0.936 421 Q CB 0.091 28.841 28.738 0.021 0.000 1.127 421 Q HN 0.808 nan 8.270 nan 0.000 0.380 422 Y N -1.264 118.961 120.300 -0.124 0.000 2.545 422 Y HA 0.700 5.250 4.550 -0.000 0.000 0.348 422 Y C -0.454 175.467 175.900 0.035 0.000 1.002 422 Y CA -1.381 56.599 58.100 -0.200 0.000 1.039 422 Y CB 1.216 39.275 38.460 -0.668 0.000 1.271 422 Y HN 0.384 nan 8.280 nan 0.000 0.467 423 T N 0.185 114.720 114.554 -0.031 0.000 2.912 423 T HA 0.217 4.567 4.350 -0.000 0.000 0.288 423 T C 0.729 175.404 174.700 -0.042 0.000 1.030 423 T CA -0.474 61.561 62.100 -0.107 0.000 1.020 423 T CB 0.951 69.732 68.868 -0.146 0.000 1.056 423 T HN 1.161 nan 8.240 nan 0.000 0.480 424 W N 2.953 124.015 121.300 -0.398 0.000 2.313 424 W HA -0.214 4.446 4.660 -0.000 0.000 0.293 424 W C 0.454 176.990 176.519 0.029 0.000 1.216 424 W CA 2.075 59.354 57.345 -0.111 0.000 1.223 424 W CB -1.491 27.744 29.460 -0.376 0.000 1.138 424 W HN 0.866 nan 8.180 nan 0.000 0.535 425 D N -0.109 119.471 120.400 -1.367 0.000 2.363 425 D HA -0.091 4.549 4.640 -0.000 0.000 0.220 425 D C 1.917 177.930 176.300 -0.478 0.000 0.994 425 D CA 1.040 54.314 54.000 -1.210 0.000 0.890 425 D CB -0.526 39.534 40.800 -1.233 0.000 0.906 425 D HN 0.218 nan 8.370 nan 0.000 0.530 426 M N 0.268 119.722 119.600 -0.244 0.000 2.615 426 M HA 0.269 4.749 4.480 -0.000 0.000 0.262 426 M C 0.992 177.336 176.300 0.074 0.000 1.198 426 M CA -0.079 55.186 55.300 -0.059 0.000 1.165 426 M CB 0.390 32.985 32.600 -0.008 0.000 1.310 426 M HN 0.021 nan 8.290 nan 0.000 0.494 427 A N 1.393 124.300 122.820 0.146 0.000 2.511 427 A HA 0.027 4.347 4.320 -0.000 0.000 0.242 427 A C 1.165 178.802 177.584 0.087 0.000 1.069 427 A CA 0.072 52.260 52.037 0.252 0.000 0.763 427 A CB 0.133 19.358 19.000 0.375 0.000 1.001 427 A HN 0.421 nan 8.150 nan 0.000 0.498 428 K N 0.380 120.769 120.400 -0.019 0.000 2.286 428 K HA -0.178 4.142 4.320 -0.000 0.000 0.203 428 K C 0.237 176.518 176.600 -0.532 0.000 1.045 428 K CA 1.917 58.001 56.287 -0.339 0.000 0.935 428 K CB -0.118 32.058 32.500 -0.540 0.000 0.737 428 K HN 0.895 nan 8.250 nan 0.000 0.460 429 H N -2.474 116.664 119.070 0.113 0.000 3.182 429 H HA 0.163 4.719 4.556 -0.000 0.000 0.254 429 H C 0.494 175.932 175.328 0.183 0.000 1.197 429 H CA 0.380 56.497 56.048 0.115 0.000 1.061 429 H CB 1.117 30.931 29.762 0.087 0.000 1.722 429 H HN 0.313 nan 8.280 nan 0.000 0.662 430 G N 2.651 111.638 108.800 0.312 0.000 2.246 430 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.273 430 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.273 430 G C 0.442 175.650 174.900 0.513 0.000 1.055 430 G CA 0.859 46.229 45.100 0.449 0.000 0.851 430 G HN 0.590 nan 8.290 nan 0.000 0.500 431 T N -3.503 111.293 114.554 0.405 0.000 2.883 431 T HA 0.595 4.945 4.350 -0.000 0.000 0.284 431 T C -0.453 174.260 174.700 0.021 0.000 1.041 431 T CA -0.364 61.891 62.100 0.257 0.000 1.007 431 T CB 2.096 71.091 68.868 0.210 0.000 1.220 431 T HN -0.092 nan 8.240 nan 0.000 0.552 432 D N 0.596 120.927 120.400 -0.115 0.000 2.713 432 D HA 0.232 4.872 4.640 -0.000 0.000 0.229 432 D C 0.726 177.072 176.300 0.078 0.000 1.136 432 D CA -0.174 53.692 54.000 -0.224 0.000 1.010 432 D CB -0.324 40.317 40.800 -0.266 0.000 1.084 432 D HN 0.380 nan 8.370 nan 0.000 0.495 433 D N 0.949 121.452 120.400 0.172 0.000 2.123 433 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 433 D C 1.309 177.623 176.300 0.022 0.000 0.992 433 D CA 0.656 54.734 54.000 0.130 0.000 0.833 433 D CB -0.059 40.884 40.800 0.238 0.000 0.954 433 D HN 0.442 nan 8.370 nan 0.000 0.455 434 G N 0.546 109.378 108.800 0.052 0.000 2.945 434 G HA2 0.067 4.027 3.960 -0.000 0.000 0.248 434 G HA3 0.067 4.027 3.960 -0.000 0.000 0.248 434 G C 0.136 174.952 174.900 -0.141 0.000 1.250 434 G CA -0.390 44.633 45.100 -0.128 0.000 0.886 434 G HN 0.062 nan 8.290 nan 0.000 0.609 435 V N 0.337 120.157 119.914 -0.156 0.000 2.408 435 V HA 0.441 4.561 4.120 -0.000 0.000 0.267 435 V C 0.370 176.440 176.094 -0.040 0.000 1.047 435 V CA -0.407 61.799 62.300 -0.156 0.000 0.937 435 V CB 0.264 31.998 31.823 -0.148 0.000 0.999 435 V HN 0.619 nan 8.190 nan 0.000 0.472 436 V N 1.717 121.606 119.914 -0.042 0.000 3.130 436 V HA 0.616 4.736 4.120 -0.000 0.000 0.310 436 V C -1.065 175.161 176.094 0.219 0.000 1.158 436 V CA -0.844 61.528 62.300 0.120 0.000 1.029 436 V CB 3.019 34.916 31.823 0.123 0.000 1.057 436 V HN 0.888 nan 8.190 nan 0.000 0.436 437 W N 3.292 124.669 121.300 0.128 0.000 2.534 437 W HA 0.398 5.058 4.660 -0.000 0.000 0.292 437 W C 0.320 176.957 176.519 0.198 0.000 1.027 437 W CA -0.632 56.817 57.345 0.174 0.000 1.304 437 W CB 1.936 31.544 29.460 0.247 0.000 1.187 437 W HN 0.654 nan 8.180 nan 0.000 0.356 438 M N 1.497 121.178 119.600 0.134 0.000 2.086 438 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 438 M C 1.465 177.884 176.300 0.199 0.000 1.067 438 M CA 1.650 57.029 55.300 0.133 0.000 1.116 438 M CB -0.529 32.097 32.600 0.043 0.000 1.348 438 M HN 0.347 nan 8.290 nan 0.000 0.407 439 N N -0.747 118.077 118.700 0.206 0.000 2.430 439 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 439 N C 1.203 176.985 175.510 0.453 0.000 1.032 439 N CA 1.117 54.335 53.050 0.281 0.000 0.893 439 N CB 0.011 38.642 38.487 0.241 0.000 0.957 439 N HN 0.440 nan 8.380 nan 0.000 0.442 440 W N 1.660 123.161 121.300 0.336 0.000 3.942 440 W HA 0.238 4.898 4.660 -0.000 0.000 0.234 440 W C 1.479 178.080 176.519 0.137 0.000 2.184 440 W CA 0.485 57.964 57.345 0.224 0.000 2.184 440 W CB -0.632 28.954 29.460 0.210 0.000 1.620 440 W HN -0.417 nan 8.180 nan 0.000 0.510 441 K N 1.549 121.897 120.400 -0.086 0.000 2.555 441 K HA 0.210 4.530 4.320 -0.000 0.000 0.193 441 K C 0.803 177.349 176.600 -0.091 0.000 1.032 441 K CA 1.016 57.069 56.287 -0.391 0.000 1.004 441 K CB -0.814 31.371 32.500 -0.526 0.000 0.804 441 K HN 0.516 nan 8.250 nan 0.000 0.496 442 G N 0.578 109.419 108.800 0.069 0.000 2.693 442 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.226 442 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.226 442 G C -0.246 174.721 174.900 0.113 0.000 1.354 442 G CA -0.122 45.028 45.100 0.082 0.000 0.873 442 G HN 0.245 nan 8.290 nan 0.000 0.562 443 S N -1.643 114.120 115.700 0.106 0.000 2.669 443 S HA 0.512 4.982 4.470 -0.000 0.000 0.270 443 S C 0.369 175.034 174.600 0.109 0.000 1.225 443 S CA 1.110 59.334 58.200 0.039 0.000 0.991 443 S CB 0.092 63.312 63.200 0.032 0.000 0.987 443 S HN 1.611 nan 8.310 nan 0.000 0.552 444 W N -0.412 120.824 121.300 -0.106 0.000 4.141 444 W HA -0.219 4.441 4.660 -0.000 0.000 0.336 444 W C -0.565 175.840 176.519 -0.191 0.000 1.258 444 W CA 0.594 57.653 57.345 -0.477 0.000 0.747 444 W CB -2.045 27.167 29.460 -0.414 0.000 2.338 444 W HN 0.589 nan 8.180 nan 0.000 1.410 445 Y N 0.855 121.230 120.300 0.124 0.000 2.317 445 Y HA 0.519 5.069 4.550 -0.000 0.000 0.325 445 Y C -0.097 175.940 175.900 0.228 0.000 1.066 445 Y CA -1.320 56.884 58.100 0.174 0.000 1.203 445 Y CB 1.080 39.560 38.460 0.035 0.000 1.127 445 Y HN -0.116 nan 8.280 nan 0.000 0.451 446 S N 6.369 121.940 115.700 -0.214 0.000 2.499 446 S HA 0.438 4.908 4.470 -0.000 0.000 0.275 446 S C 0.126 174.603 174.600 -0.205 0.000 1.257 446 S CA -0.612 57.478 58.200 -0.184 0.000 1.050 446 S CB 0.206 63.266 63.200 -0.233 0.000 0.937 446 S HN 0.709 nan 8.310 nan 0.000 0.490 447 M N 3.940 123.535 119.600 -0.007 0.000 2.184 447 M HA 0.283 4.763 4.480 -0.000 0.000 0.296 447 M C 1.713 177.932 176.300 -0.135 0.000 1.165 447 M CA 0.370 55.710 55.300 0.065 0.000 1.175 447 M CB 0.278 32.933 32.600 0.092 0.000 1.392 447 M HN 0.722 nan 8.290 nan 0.000 0.457 448 R N 0.556 120.746 120.500 -0.517 0.000 2.206 448 R HA 0.212 4.552 4.340 -0.000 0.000 0.198 448 R C -0.435 175.594 176.300 -0.452 0.000 0.986 448 R CA 0.906 56.314 56.100 -1.154 0.000 1.029 448 R CB 0.504 29.818 30.300 -1.643 0.000 0.966 448 R HN 0.602 nan 8.270 nan 0.000 0.487 449 K N -0.095 120.160 120.400 -0.241 0.000 2.546 449 K HA 0.379 4.698 4.320 -0.000 0.000 0.264 449 K C -1.296 175.253 176.600 -0.086 0.000 0.937 449 K CA -0.450 55.764 56.287 -0.121 0.000 0.833 449 K CB 2.766 35.179 32.500 -0.146 0.000 1.378 449 K HN -0.056 nan 8.250 nan 0.000 0.432 450 M N 1.603 121.157 119.600 -0.078 0.000 2.323 450 M HA 0.301 4.781 4.480 -0.000 0.000 0.278 450 M C -1.863 174.378 176.300 -0.097 0.000 1.069 450 M CA -0.156 55.090 55.300 -0.090 0.000 0.950 450 M CB 1.823 34.388 32.600 -0.060 0.000 1.879 450 M HN 0.770 nan 8.290 nan 0.000 0.491 451 S N 4.347 119.972 115.700 -0.124 0.000 2.667 451 S HA 0.852 5.322 4.470 -0.000 0.000 0.292 451 S C -0.753 173.770 174.600 -0.128 0.000 1.126 451 S CA -1.014 57.111 58.200 -0.125 0.000 0.881 451 S CB 2.265 65.374 63.200 -0.152 0.000 1.132 451 S HN 0.827 nan 8.310 nan 0.000 0.492 452 M N 1.769 121.296 119.600 -0.122 0.000 1.949 452 M HA 0.310 4.790 4.480 -0.000 0.000 0.234 452 M C -0.998 175.193 176.300 -0.181 0.000 0.855 452 M CA -0.321 54.893 55.300 -0.143 0.000 0.800 452 M CB 1.327 33.907 32.600 -0.033 0.000 1.697 452 M HN 0.609 nan 8.290 nan 0.000 0.357 453 K N 1.400 121.664 120.400 -0.226 0.000 2.090 453 K HA 0.778 5.097 4.320 -0.000 0.000 0.250 453 K C -0.806 175.780 176.600 -0.023 0.000 1.004 453 K CA -0.788 55.436 56.287 -0.104 0.000 0.919 453 K CB 1.881 34.299 32.500 -0.137 0.000 1.045 453 K HN 0.264 nan 8.250 nan 0.000 0.471 454 I N 0.407 121.109 120.570 0.221 0.000 2.865 454 I HA 0.406 4.576 4.170 -0.000 0.000 0.302 454 I C -0.840 175.440 176.117 0.272 0.000 1.140 454 I CA -0.535 60.907 61.300 0.237 0.000 1.021 454 I CB 2.109 40.169 38.000 0.100 0.000 1.233 454 I HN 0.574 nan 8.210 nan 0.000 0.427 455 R N 5.578 126.111 120.500 0.056 0.000 2.633 455 R HA 0.370 4.710 4.340 -0.000 0.000 0.256 455 R C -3.098 173.053 176.300 -0.249 0.000 1.131 455 R CA -1.400 54.534 56.100 -0.276 0.000 0.994 455 R CB 2.541 32.283 30.300 -0.929 0.000 1.261 455 R HN 0.224 nan 8.270 nan 0.000 0.446 456 P HA 0.042 nan 4.420 nan 0.000 0.265 456 P C -0.469 176.499 177.300 -0.554 0.000 1.222 456 P CA -0.202 62.654 63.100 -0.406 0.000 0.767 456 P CB 0.082 31.468 31.700 -0.523 0.000 0.801 457 F N 4.643 124.348 119.950 -0.410 0.000 2.538 457 F HA 0.242 4.769 4.527 -0.000 0.000 0.371 457 F C -0.105 175.453 175.800 -0.402 0.000 1.087 457 F CA -0.531 57.302 58.000 -0.278 0.000 1.250 457 F CB -0.396 38.574 39.000 -0.050 0.000 1.110 457 F HN 0.177 nan 8.300 nan 0.000 0.570 458 F N 4.824 124.933 119.950 0.265 0.000 2.482 458 F HA 0.404 4.931 4.527 -0.000 0.000 0.331 458 F C -1.720 173.968 175.800 -0.185 0.000 1.115 458 F CA -2.886 55.122 58.000 0.013 0.000 0.955 458 F CB 0.405 39.422 39.000 0.029 0.000 1.136 458 F HN 0.339 nan 8.300 nan 0.000 0.452 459 P HA -0.189 nan 4.420 nan 0.000 0.251 459 P C -0.310 176.878 177.300 -0.187 0.000 1.105 459 P CA 0.702 63.708 63.100 -0.156 0.000 0.775 459 P CB 0.228 31.898 31.700 -0.050 0.000 0.689 460 Q N 0.000 119.608 119.800 -0.321 0.000 2.315 460 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 460 Q CA 0.000 55.682 55.803 -0.202 0.000 1.022 460 Q CB 0.000 28.589 28.738 -0.249 0.000 1.108 460 Q HN 0.000 nan 8.270 nan 0.000 0.481