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 1rf0_1_E DATA FIRST_RESID 160 DATA SEQUENCE NIPTNLRVLR SILENLRSKI QKLESDVSAQ MEYCRTPCTV ScNIPVVSGK DATA SEQUENCE EcEEIIRKGG ETSEMYLIQP DSSVKPYRVY cDMNTENGGW TVIQNRQDGS DATA SEQUENCE VDFGRKWDPY KQGFGNVATN TDGKNYcGLP GEYWLGNDKI SQLTRMGPTE DATA SEQUENCE LLIEMEDWKG DKVKAHYGGF TVQNEANKYQ ISVNKYRGTA GNALMDGASQ DATA SEQUENCE LMGENRTMTI HNGMFFSTYD RDNDGWLTSD PRKQcSKEDG GGWWYNRcHA DATA SEQUENCE ANPNGRYYWG GQYTWDMAKH GTDDGVVWMN WKGSWYSMRK MSMKIRPFFP 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 160 N HA 0.000 nan 4.740 nan 0.000 0.220 160 N C 0.000 175.509 175.510 -0.002 0.000 1.280 160 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 160 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 161 I N 2.072 122.641 120.570 -0.002 0.000 2.118 161 I HA -0.158 4.012 4.170 -0.000 0.000 0.241 161 I C -0.788 175.328 176.117 -0.002 0.000 1.070 161 I CA 1.653 62.952 61.300 -0.002 0.000 1.327 161 I CB -0.888 37.111 38.000 -0.002 0.000 1.034 161 I HN 0.189 nan 8.210 nan 0.000 0.405 162 P HA 0.060 nan 4.420 nan 0.000 0.251 162 P C 1.321 178.620 177.300 -0.002 0.000 1.223 162 P CA 0.586 63.685 63.100 -0.002 0.000 0.796 162 P CB 0.050 31.749 31.700 -0.002 0.000 1.068 163 T N -0.644 113.909 114.554 -0.002 0.000 2.848 163 T HA -0.213 4.136 4.350 -0.000 0.000 0.269 163 T C 1.554 176.253 174.700 -0.002 0.000 1.081 163 T CA 1.509 63.607 62.100 -0.002 0.000 1.125 163 T CB -0.731 68.135 68.868 -0.002 0.000 0.848 163 T HN 0.376 nan 8.240 nan 0.000 0.503 164 N N 0.291 118.989 118.700 -0.002 0.000 2.207 164 N HA 0.028 4.768 4.740 -0.000 0.000 0.182 164 N C 1.522 177.030 175.510 -0.002 0.000 1.020 164 N CA 0.375 53.424 53.050 -0.002 0.000 0.858 164 N CB -0.188 38.298 38.487 -0.002 0.000 0.991 164 N HN 0.142 nan 8.380 nan 0.000 0.427 165 L N 2.103 123.324 121.223 -0.002 0.000 2.661 165 L HA -0.103 4.237 4.340 -0.000 0.000 0.236 165 L C 2.050 178.918 176.870 -0.003 0.000 1.176 165 L CA 1.102 55.940 54.840 -0.002 0.000 0.836 165 L CB -0.519 41.539 42.059 -0.002 0.000 0.960 165 L HN 0.108 nan 8.230 nan 0.000 0.455 166 R N -1.031 119.468 120.500 -0.003 0.000 2.087 166 R HA -0.032 4.308 4.340 -0.000 0.000 0.216 166 R C 2.140 178.438 176.300 -0.004 0.000 1.114 166 R CA 1.528 57.626 56.100 -0.003 0.000 1.002 166 R CB -0.228 30.070 30.300 -0.003 0.000 0.903 166 R HN 0.370 nan 8.270 nan 0.000 0.445 167 V N -0.340 119.571 119.914 -0.003 0.000 2.307 167 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 167 V C 2.434 178.526 176.094 -0.004 0.000 1.045 167 V CA 1.345 63.642 62.300 -0.004 0.000 1.024 167 V CB -0.903 30.918 31.823 -0.004 0.000 0.651 167 V HN 0.178 nan 8.190 nan 0.000 0.449 168 L N -0.207 121.014 121.223 -0.003 0.000 2.187 168 L HA -0.148 4.192 4.340 -0.000 0.000 0.213 168 L C 2.976 179.844 176.870 -0.004 0.000 1.100 168 L CA 2.230 57.068 54.840 -0.003 0.000 0.765 168 L CB -0.558 41.500 42.059 -0.002 0.000 0.904 168 L HN 0.365 nan 8.230 nan 0.000 0.437 169 R N -0.370 120.128 120.500 -0.004 0.000 2.161 169 R HA -0.089 4.251 4.340 -0.000 0.000 0.213 169 R C 2.544 178.841 176.300 -0.005 0.000 1.055 169 R CA 1.155 57.253 56.100 -0.004 0.000 0.996 169 R CB 0.160 30.458 30.300 -0.004 0.000 0.901 169 R HN 0.390 nan 8.270 nan 0.000 0.456 170 S N 0.349 116.046 115.700 -0.005 0.000 2.404 170 S HA -0.080 4.390 4.470 -0.000 0.000 0.223 170 S C 1.957 176.552 174.600 -0.007 0.000 1.040 170 S CA 0.583 58.779 58.200 -0.006 0.000 0.957 170 S CB -0.277 62.919 63.200 -0.006 0.000 0.826 170 S HN 0.366 nan 8.310 nan 0.000 0.491 171 I N 0.364 120.929 120.570 -0.007 0.000 2.439 171 I HA 0.201 4.371 4.170 -0.000 0.000 0.251 171 I C 2.198 178.310 176.117 -0.009 0.000 1.139 171 I CA 0.972 62.267 61.300 -0.009 0.000 1.438 171 I CB -0.639 37.356 38.000 -0.008 0.000 1.085 171 I HN 0.286 nan 8.210 nan 0.000 0.427 172 L N 0.142 121.361 121.223 -0.007 0.000 2.179 172 L HA 0.005 4.344 4.340 -0.000 0.000 0.208 172 L C 2.510 179.375 176.870 -0.008 0.000 1.096 172 L CA 1.133 55.969 54.840 -0.007 0.000 0.779 172 L CB -0.199 41.856 42.059 -0.006 0.000 0.922 172 L HN 0.262 nan 8.230 nan 0.000 0.443 173 E N -0.517 119.679 120.200 -0.008 0.000 2.158 173 E HA -0.215 4.134 4.350 -0.000 0.000 0.191 173 E C 1.628 178.222 176.600 -0.009 0.000 0.982 173 E CA 1.032 57.428 56.400 -0.008 0.000 0.823 173 E CB -0.002 29.694 29.700 -0.007 0.000 0.766 173 E HN 0.479 nan 8.360 nan 0.000 0.468 174 N N 1.164 119.858 118.700 -0.010 0.000 2.120 174 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 174 N C 1.743 177.246 175.510 -0.013 0.000 1.024 174 N CA 1.016 54.059 53.050 -0.011 0.000 0.852 174 N CB -0.106 38.374 38.487 -0.012 0.000 1.003 174 N HN 0.075 nan 8.380 nan 0.000 0.424 175 L N -0.182 121.033 121.223 -0.013 0.000 2.093 175 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 175 L C 2.699 179.561 176.870 -0.014 0.000 1.085 175 L CA 0.711 55.542 54.840 -0.014 0.000 0.755 175 L CB -0.486 41.564 42.059 -0.014 0.000 0.904 175 L HN 0.296 nan 8.230 nan 0.000 0.435 176 R N -0.211 120.282 120.500 -0.012 0.000 2.152 176 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 176 R C 2.433 178.726 176.300 -0.013 0.000 1.117 176 R CA 1.574 57.667 56.100 -0.012 0.000 0.981 176 R CB -0.080 30.214 30.300 -0.010 0.000 0.870 176 R HN 0.258 nan 8.270 nan 0.000 0.451 177 S N 0.321 116.014 115.700 -0.013 0.000 2.377 177 S HA -0.041 4.428 4.470 -0.000 0.000 0.223 177 S C 1.697 176.288 174.600 -0.016 0.000 1.030 177 S CA 0.655 58.847 58.200 -0.013 0.000 0.970 177 S CB 0.070 63.263 63.200 -0.012 0.000 0.830 177 S HN 0.214 nan 8.310 nan 0.000 0.473 178 K N 1.315 121.705 120.400 -0.017 0.000 2.032 178 K HA -0.025 4.294 4.320 -0.000 0.000 0.209 178 K C 2.065 178.653 176.600 -0.020 0.000 1.048 178 K CA 1.468 57.744 56.287 -0.019 0.000 0.927 178 K CB -0.884 31.604 32.500 -0.020 0.000 0.712 178 K HN 0.500 nan 8.250 nan 0.000 0.441 179 I N 1.240 121.799 120.570 -0.019 0.000 2.248 179 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 179 I C 2.685 178.790 176.117 -0.020 0.000 1.107 179 I CA 1.244 62.533 61.300 -0.019 0.000 1.373 179 I CB -0.250 37.740 38.000 -0.017 0.000 1.055 179 I HN 0.166 nan 8.210 nan 0.000 0.418 180 Q N 1.531 121.320 119.800 -0.019 0.000 2.123 180 Q HA -0.204 4.136 4.340 -0.000 0.000 0.199 180 Q C 2.073 178.060 176.000 -0.021 0.000 0.966 180 Q CA 1.684 57.476 55.803 -0.019 0.000 0.845 180 Q CB -0.196 28.532 28.738 -0.016 0.000 0.907 180 Q HN 0.448 nan 8.270 nan 0.000 0.439 181 K N -0.161 120.226 120.400 -0.021 0.000 1.985 181 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 181 K C 1.940 178.525 176.600 -0.026 0.000 1.047 181 K CA 1.634 57.908 56.287 -0.022 0.000 0.932 181 K CB -0.455 32.032 32.500 -0.021 0.000 0.716 181 K HN 0.310 nan 8.250 nan 0.000 0.439 182 L N 0.852 122.059 121.223 -0.027 0.000 2.012 182 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 182 L C 2.786 179.636 176.870 -0.032 0.000 1.073 182 L CA 1.703 56.525 54.840 -0.029 0.000 0.748 182 L CB -0.705 41.337 42.059 -0.028 0.000 0.891 182 L HN 0.379 nan 8.230 nan 0.000 0.431 183 E N 0.278 120.460 120.200 -0.030 0.000 2.130 183 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 183 E C 2.211 178.788 176.600 -0.039 0.000 0.998 183 E CA 1.734 58.115 56.400 -0.032 0.000 0.806 183 E CB -0.038 29.645 29.700 -0.027 0.000 0.738 183 E HN 0.267 nan 8.360 nan 0.000 0.459 184 S N 0.099 115.776 115.700 -0.037 0.000 2.335 184 S HA -0.137 4.333 4.470 -0.000 0.000 0.216 184 S C 1.371 175.937 174.600 -0.057 0.000 1.032 184 S CA 1.175 59.349 58.200 -0.043 0.000 1.000 184 S CB -0.514 62.666 63.200 -0.032 0.000 0.928 184 S HN 0.378 nan 8.310 nan 0.000 0.434 185 D N 1.187 121.559 120.400 -0.046 0.000 2.177 185 D HA -0.129 4.510 4.640 -0.000 0.000 0.189 185 D C 2.034 178.291 176.300 -0.071 0.000 1.002 185 D CA 1.290 55.262 54.000 -0.048 0.000 0.845 185 D CB -0.959 39.822 40.800 -0.032 0.000 0.960 185 D HN 0.172 nan 8.370 nan 0.000 0.447 186 V N 0.508 120.386 119.914 -0.060 0.000 2.317 186 V HA -0.282 3.837 4.120 -0.000 0.000 0.251 186 V C 2.555 178.594 176.094 -0.093 0.000 1.065 186 V CA 2.150 64.412 62.300 -0.064 0.000 1.049 186 V CB -0.718 31.076 31.823 -0.048 0.000 0.651 186 V HN 0.239 nan 8.190 nan 0.000 0.450 187 S N -0.541 115.102 115.700 -0.095 0.000 2.383 187 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 187 S C 2.087 176.572 174.600 -0.192 0.000 1.026 187 S CA 1.511 59.643 58.200 -0.114 0.000 0.981 187 S CB -0.266 62.882 63.200 -0.085 0.000 0.818 187 S HN 0.630 nan 8.310 nan 0.000 0.472 188 A N 0.672 123.348 122.820 -0.239 0.000 1.898 188 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 188 A C 2.131 179.226 177.584 -0.815 0.000 1.181 188 A CA 1.820 53.578 52.037 -0.464 0.000 0.620 188 A CB -0.984 17.821 19.000 -0.325 0.000 0.819 188 A HN 0.563 nan 8.150 nan 0.000 0.442 189 Q N -0.552 118.979 119.800 -0.449 0.000 2.084 189 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 189 Q C 2.028 177.898 176.000 -0.217 0.000 0.978 189 Q CA 1.818 57.452 55.803 -0.282 0.000 0.844 189 Q CB -0.401 28.295 28.738 -0.070 0.000 0.898 189 Q HN 0.599 nan 8.270 nan 0.000 0.426 190 M N -0.161 119.329 119.600 -0.185 0.000 2.106 190 M HA -0.211 4.269 4.480 -0.000 0.000 0.259 190 M C 1.923 178.154 176.300 -0.115 0.000 1.068 190 M CA 1.784 57.016 55.300 -0.113 0.000 1.100 190 M CB -0.675 31.868 32.600 -0.095 0.000 1.351 190 M HN 0.346 nan 8.290 nan 0.000 0.404 191 E N -0.699 119.375 120.200 -0.210 0.000 2.072 191 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 191 E C 1.848 178.447 176.600 -0.001 0.000 0.985 191 E CA 1.065 57.383 56.400 -0.136 0.000 0.801 191 E CB -0.052 29.539 29.700 -0.182 0.000 0.750 191 E HN 0.466 nan 8.360 nan 0.000 0.452 192 Y N -0.465 119.831 120.300 -0.007 0.000 2.333 192 Y HA -0.160 4.390 4.550 -0.000 0.000 0.290 192 Y C 2.109 178.007 175.900 -0.004 0.000 1.144 192 Y CA -0.022 58.075 58.100 -0.006 0.000 1.228 192 Y CB -0.780 37.676 38.460 -0.007 0.000 0.985 192 Y HN 0.145 nan 8.280 nan 0.000 0.542 193 C N 0.032 119.399 119.300 0.113 0.000 2.551 193 C HA 0.057 4.517 4.460 -0.000 0.000 0.284 193 C C 2.180 177.195 174.990 0.041 0.000 1.329 193 C CA -0.053 59.004 59.018 0.064 0.000 1.683 193 C CB -1.602 26.158 27.740 0.033 0.000 1.730 193 C HN 0.430 nan 8.230 nan 0.000 0.591 194 R N 0.952 121.480 120.500 0.046 0.000 2.275 194 R HA 0.011 4.350 4.340 -0.000 0.000 0.199 194 R C 0.674 176.995 176.300 0.034 0.000 0.989 194 R CA 0.818 56.937 56.100 0.030 0.000 1.016 194 R CB 0.001 30.317 30.300 0.026 0.000 0.918 194 R HN 0.641 nan 8.270 nan 0.000 0.473 195 T N -1.170 113.411 114.554 0.045 0.000 2.909 195 T HA 0.475 4.824 4.350 -0.000 0.000 0.299 195 T C -2.731 171.990 174.700 0.036 0.000 1.073 195 T CA -1.920 60.201 62.100 0.035 0.000 0.999 195 T CB 2.816 71.704 68.868 0.033 0.000 1.098 195 T HN -0.192 nan 8.240 nan 0.000 0.477 196 P HA 0.464 nan 4.420 nan 0.000 0.280 196 P C -0.026 177.284 177.300 0.017 0.000 1.272 196 P CA -0.585 62.529 63.100 0.023 0.000 0.819 196 P CB 0.651 32.362 31.700 0.018 0.000 1.122 197 C N -0.622 118.688 119.300 0.016 0.000 2.534 197 C HA 0.801 5.261 4.460 -0.000 0.000 0.385 197 C C 0.674 175.668 174.990 0.007 0.000 1.264 197 C CA -0.237 58.787 59.018 0.009 0.000 2.342 197 C CB -0.114 27.633 27.740 0.011 0.000 2.564 197 C HN 0.738 nan 8.230 nan 0.000 0.603 198 T N -0.299 114.256 114.554 0.002 0.000 2.906 198 T HA 0.788 5.138 4.350 -0.000 0.000 0.295 198 T C -0.502 174.197 174.700 -0.002 0.000 1.061 198 T CA -0.326 61.774 62.100 0.001 0.000 1.000 198 T CB 1.216 70.084 68.868 -0.001 0.000 1.103 198 T HN 2.003 nan 8.240 nan 0.000 0.486 199 V N -1.501 118.412 119.914 -0.002 0.000 3.130 199 V HA 0.922 5.042 4.120 -0.000 0.000 0.310 199 V C -0.584 175.507 176.094 -0.005 0.000 1.158 199 V CA -0.990 61.307 62.300 -0.004 0.000 1.029 199 V CB 1.996 33.819 31.823 0.000 0.000 1.057 199 V HN 1.001 nan 8.190 nan 0.000 0.436 200 S N 0.809 116.504 115.700 -0.009 0.000 2.389 200 S HA 0.362 4.831 4.470 -0.000 0.000 0.201 200 S C -0.561 174.037 174.600 -0.003 0.000 1.422 200 S CA -0.348 57.849 58.200 -0.006 0.000 1.216 200 S CB 0.559 63.753 63.200 -0.010 0.000 1.130 200 S HN 0.894 nan 8.310 nan 0.000 0.465 201 c N 3.730 122.332 118.600 0.003 0.000 2.116 201 c HA 0.360 4.930 4.570 -0.000 0.000 0.367 201 c C 0.708 174.805 174.090 0.011 0.000 1.039 201 c CA -1.533 54.803 56.329 0.012 0.000 1.465 201 c CB -1.814 40.702 42.510 0.010 0.000 1.783 201 c HN 0.646 nan 8.230 nan 0.000 0.470 202 N N 1.929 120.642 118.700 0.023 0.000 2.458 202 N HA 0.166 4.906 4.740 -0.000 0.000 0.258 202 N C -0.240 175.264 175.510 -0.009 0.000 1.219 202 N CA 0.075 53.133 53.050 0.014 0.000 0.902 202 N CB 0.524 39.030 38.487 0.032 0.000 1.076 202 N HN 0.440 nan 8.380 nan 0.000 0.455 203 I N 3.850 124.405 120.570 -0.024 0.000 2.416 203 I HA 0.171 4.340 4.170 -0.000 0.000 0.288 203 I C -1.610 174.464 176.117 -0.071 0.000 1.051 203 I CA -1.501 59.769 61.300 -0.050 0.000 1.375 203 I CB 0.126 38.109 38.000 -0.029 0.000 1.407 203 I HN 0.362 nan 8.210 nan 0.000 0.516 204 P HA 0.069 nan 4.420 nan 0.000 0.269 204 P C 0.892 178.167 177.300 -0.042 0.000 1.209 204 P CA -0.305 62.715 63.100 -0.133 0.000 0.776 204 P CB 0.684 32.218 31.700 -0.278 0.000 0.876 205 V N 2.045 121.943 119.914 -0.027 0.000 2.427 205 V HA -0.099 4.021 4.120 -0.000 0.000 0.248 205 V C 1.270 177.373 176.094 0.015 0.000 1.051 205 V CA 1.043 63.339 62.300 -0.007 0.000 1.048 205 V CB -0.182 31.634 31.823 -0.012 0.000 0.666 205 V HN 0.410 nan 8.190 nan 0.000 0.456 206 V N 1.013 120.953 119.914 0.043 0.000 2.446 206 V HA 0.397 4.517 4.120 -0.000 0.000 0.276 206 V C 0.164 176.307 176.094 0.082 0.000 1.030 206 V CA 0.641 62.974 62.300 0.054 0.000 1.033 206 V CB 1.012 32.871 31.823 0.059 0.000 0.993 206 V HN 0.434 nan 8.190 nan 0.000 0.477 207 S N 4.265 119.977 115.700 0.021 0.000 2.709 207 S HA 1.021 5.491 4.470 -0.000 0.000 0.302 207 S C -0.178 174.394 174.600 -0.047 0.000 1.127 207 S CA 0.116 58.317 58.200 0.001 0.000 0.905 207 S CB 1.910 65.106 63.200 -0.007 0.000 1.151 207 S HN 1.439 nan 8.310 nan 0.000 0.510 208 G N 0.617 109.373 108.800 -0.072 0.000 2.489 208 G HA2 0.310 4.270 3.960 -0.000 0.000 0.305 208 G HA3 0.310 4.270 3.960 -0.000 0.000 0.305 208 G C -0.537 174.308 174.900 -0.093 0.000 1.311 208 G CA -0.565 44.487 45.100 -0.080 0.000 0.813 208 G HN 0.589 nan 8.290 nan 0.000 0.480 209 K N -0.124 120.229 120.400 -0.079 0.000 2.217 209 K HA 0.111 4.430 4.320 -0.000 0.000 0.202 209 K C 0.237 176.781 176.600 -0.093 0.000 1.051 209 K CA 1.732 57.972 56.287 -0.078 0.000 0.952 209 K CB 0.020 32.491 32.500 -0.048 0.000 0.736 209 K HN 0.594 nan 8.250 nan 0.000 0.453 210 E N -2.739 117.407 120.200 -0.090 0.000 2.427 210 E HA 0.118 4.468 4.350 -0.000 0.000 0.279 210 E C 0.210 176.747 176.600 -0.104 0.000 1.120 210 E CA -0.684 55.668 56.400 -0.081 0.000 0.869 210 E CB -0.243 29.436 29.700 -0.035 0.000 1.393 210 E HN -0.161 nan 8.360 nan 0.000 0.443 211 c N -0.016 118.527 118.600 -0.094 0.000 2.403 211 c HA -0.142 4.428 4.570 -0.000 0.000 0.279 211 c C 2.291 176.277 174.090 -0.174 0.000 1.269 211 c CA 1.645 57.880 56.329 -0.158 0.000 1.774 211 c CB -0.906 41.557 42.510 -0.078 0.000 1.993 211 c HN 0.913 nan 8.230 nan 0.000 0.496 212 E N 1.653 121.778 120.200 -0.125 0.000 2.051 212 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 212 E C 1.997 178.537 176.600 -0.100 0.000 0.991 212 E CA 1.871 58.202 56.400 -0.116 0.000 0.799 212 E CB -0.541 29.124 29.700 -0.059 0.000 0.748 212 E HN 0.684 nan 8.360 nan 0.000 0.449 213 E N -0.364 119.788 120.200 -0.081 0.000 2.204 213 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 213 E C 2.036 178.565 176.600 -0.118 0.000 0.990 213 E CA 1.100 57.455 56.400 -0.075 0.000 0.821 213 E CB -0.126 29.540 29.700 -0.057 0.000 0.750 213 E HN 0.432 nan 8.360 nan 0.000 0.477 214 I N 0.598 121.061 120.570 -0.178 0.000 2.286 214 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 214 I C 2.497 178.475 176.117 -0.232 0.000 1.104 214 I CA 0.627 61.779 61.300 -0.246 0.000 1.397 214 I CB -0.094 37.633 38.000 -0.455 0.000 1.072 214 I HN 0.225 nan 8.210 nan 0.000 0.417 215 I N 0.796 121.231 120.570 -0.224 0.000 2.493 215 I HA -0.256 3.914 4.170 -0.000 0.000 0.254 215 I C 2.559 178.601 176.117 -0.125 0.000 1.160 215 I CA 1.286 62.485 61.300 -0.168 0.000 1.445 215 I CB -0.138 37.774 38.000 -0.146 0.000 1.086 215 I HN 0.149 nan 8.210 nan 0.000 0.433 216 R N 0.307 120.734 120.500 -0.122 0.000 2.193 216 R HA -0.061 4.278 4.340 -0.000 0.000 0.213 216 R C 1.685 177.933 176.300 -0.088 0.000 1.055 216 R CA 0.674 56.711 56.100 -0.105 0.000 0.995 216 R CB -0.065 30.171 30.300 -0.106 0.000 0.893 216 R HN 0.314 nan 8.270 nan 0.000 0.459 217 K N -0.516 119.830 120.400 -0.089 0.000 2.444 217 K HA 0.075 4.394 4.320 -0.000 0.000 0.193 217 K C 0.722 177.286 176.600 -0.059 0.000 1.024 217 K CA 0.531 56.776 56.287 -0.070 0.000 1.077 217 K CB 0.904 33.364 32.500 -0.068 0.000 0.833 217 K HN 0.362 nan 8.250 nan 0.000 0.517 218 G N 0.636 109.397 108.800 -0.066 0.000 2.211 218 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.201 218 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.201 218 G C 0.336 175.214 174.900 -0.037 0.000 0.997 218 G CA -0.396 44.676 45.100 -0.047 0.000 0.652 218 G HN 0.383 nan 8.290 nan 0.000 0.500 219 G N 1.156 109.919 108.800 -0.062 0.000 2.428 219 G HA2 0.501 4.461 3.960 -0.000 0.000 0.293 219 G HA3 0.501 4.461 3.960 -0.000 0.000 0.293 219 G C 0.670 175.542 174.900 -0.046 0.000 1.059 219 G CA 0.611 45.694 45.100 -0.028 0.000 1.194 219 G HN 0.763 nan 8.290 nan 0.000 0.435 220 E N 1.012 121.220 120.200 0.014 0.000 2.583 220 E HA 0.042 4.392 4.350 -0.000 0.000 0.213 220 E C 0.249 176.874 176.600 0.041 0.000 0.989 220 E CA -0.287 56.117 56.400 0.006 0.000 0.991 220 E CB 0.306 30.002 29.700 -0.006 0.000 1.040 220 E HN 0.404 nan 8.360 nan 0.000 0.481 221 T N -0.642 113.961 114.554 0.082 0.000 2.824 221 T HA 0.416 4.766 4.350 -0.000 0.000 0.280 221 T C 0.051 174.826 174.700 0.126 0.000 0.995 221 T CA -0.773 61.370 62.100 0.072 0.000 1.009 221 T CB 1.818 70.680 68.868 -0.010 0.000 0.955 221 T HN -0.118 nan 8.240 nan 0.000 0.452 222 S N 3.089 118.856 115.700 0.112 0.000 2.455 222 S HA 0.404 4.874 4.470 -0.000 0.000 0.278 222 S C 0.276 174.877 174.600 0.002 0.000 1.216 222 S CA -0.569 57.688 58.200 0.095 0.000 1.055 222 S CB -0.260 63.060 63.200 0.200 0.000 0.939 222 S HN 0.922 nan 8.310 nan 0.000 0.494 223 E N 2.502 122.529 120.200 -0.288 0.000 1.894 223 E HA 0.296 4.646 4.350 -0.000 0.000 0.215 223 E C -1.109 175.132 176.600 -0.599 0.000 1.642 223 E CA -1.004 55.168 56.400 -0.381 0.000 1.032 223 E CB 0.587 30.182 29.700 -0.175 0.000 1.625 223 E HN 0.430 nan 8.360 nan 0.000 0.591 224 M N 1.304 120.699 119.600 -0.342 0.000 2.233 224 M HA 0.422 4.902 4.480 -0.000 0.000 0.355 224 M C -1.819 174.254 176.300 -0.379 0.000 1.191 224 M CA -0.280 54.892 55.300 -0.213 0.000 1.101 224 M CB 0.354 32.925 32.600 -0.047 0.000 1.592 224 M HN 0.603 nan 8.290 nan 0.000 0.461 225 Y N 3.009 123.254 120.300 -0.093 0.000 2.634 225 Y HA 0.568 5.118 4.550 -0.000 0.000 0.340 225 Y C -1.028 174.829 175.900 -0.072 0.000 1.058 225 Y CA -0.939 57.111 58.100 -0.083 0.000 1.081 225 Y CB 1.519 39.920 38.460 -0.098 0.000 1.295 225 Y HN 0.563 nan 8.280 nan 0.000 0.487 226 L N 3.547 124.829 121.223 0.098 0.000 2.295 226 L HA 0.624 4.964 4.340 -0.000 0.000 0.285 226 L C -0.523 176.308 176.870 -0.064 0.000 1.035 226 L CA -0.692 54.145 54.840 -0.005 0.000 0.806 226 L CB 0.794 42.847 42.059 -0.009 0.000 1.214 226 L HN 0.554 nan 8.230 nan 0.000 0.426 227 I N 0.912 121.353 120.570 -0.215 0.000 3.002 227 I HA 0.646 4.816 4.170 -0.000 0.000 0.310 227 I C -1.027 174.863 176.117 -0.378 0.000 1.087 227 I CA -0.769 60.369 61.300 -0.270 0.000 1.017 227 I CB 2.190 40.013 38.000 -0.296 0.000 1.226 227 I HN 0.696 nan 8.210 nan 0.000 0.443 228 Q N 4.256 123.903 119.800 -0.255 0.000 3.147 228 Q HA 0.373 4.713 4.340 -0.000 0.000 0.224 228 Q C -2.343 173.586 176.000 -0.118 0.000 0.901 228 Q CA -1.623 54.065 55.803 -0.192 0.000 0.729 228 Q CB 1.927 30.603 28.738 -0.104 0.000 1.363 228 Q HN 0.559 nan 8.270 nan 0.000 0.467 229 P HA -0.098 nan 4.420 nan 0.000 0.216 229 P C -0.242 177.052 177.300 -0.010 0.000 1.150 229 P CA 1.093 64.172 63.100 -0.036 0.000 0.837 229 P CB 0.445 32.154 31.700 0.015 0.000 0.786 230 D N -1.811 118.594 120.400 0.008 0.000 2.780 230 D HA 0.185 4.825 4.640 -0.000 0.000 0.242 230 D C 0.993 177.301 176.300 0.013 0.000 1.135 230 D CA -0.438 53.570 54.000 0.014 0.000 0.859 230 D CB 1.483 42.301 40.800 0.030 0.000 1.530 230 D HN -0.226 nan 8.370 nan 0.000 0.493 231 S N 0.774 116.478 115.700 0.007 0.000 2.507 231 S HA -0.161 4.309 4.470 -0.000 0.000 0.235 231 S C 1.756 176.366 174.600 0.016 0.000 0.988 231 S CA 1.153 59.357 58.200 0.007 0.000 0.944 231 S CB -0.342 62.860 63.200 0.003 0.000 0.762 231 S HN 0.414 nan 8.310 nan 0.000 0.526 232 S N 0.288 116.002 115.700 0.022 0.000 2.402 232 S HA 0.100 4.570 4.470 -0.000 0.000 0.229 232 S C 0.752 175.374 174.600 0.037 0.000 1.021 232 S CA 0.467 58.684 58.200 0.027 0.000 0.974 232 S CB -0.602 62.615 63.200 0.029 0.000 0.800 232 S HN 0.452 nan 8.310 nan 0.000 0.484 233 V N 2.068 122.011 119.914 0.049 0.000 3.103 233 V HA 0.473 4.592 4.120 -0.000 0.000 0.318 233 V C -0.865 175.270 176.094 0.068 0.000 1.114 233 V CA -1.596 60.744 62.300 0.067 0.000 1.020 233 V CB 1.951 33.835 31.823 0.101 0.000 1.085 233 V HN 0.595 nan 8.190 nan 0.000 0.446 234 K N 3.601 124.049 120.400 0.081 0.000 2.270 234 K HA 0.470 4.790 4.320 -0.000 0.000 0.276 234 K C -2.693 173.969 176.600 0.102 0.000 1.023 234 K CA -1.405 54.925 56.287 0.073 0.000 0.955 234 K CB 0.114 32.654 32.500 0.066 0.000 0.975 234 K HN 0.344 nan 8.250 nan 0.000 0.471 235 P HA -0.071 nan 4.420 nan 0.000 0.264 235 P C -1.367 175.961 177.300 0.047 0.000 1.193 235 P CA 0.249 63.333 63.100 -0.026 0.000 0.763 235 P CB 0.009 31.687 31.700 -0.036 0.000 0.810 236 Y N 0.477 120.778 120.300 0.002 0.000 2.598 236 Y HA 0.664 5.213 4.550 -0.000 0.000 0.340 236 Y C 0.147 176.044 175.900 -0.005 0.000 1.038 236 Y CA -1.769 56.328 58.100 -0.006 0.000 1.100 236 Y CB 1.242 39.695 38.460 -0.012 0.000 1.281 236 Y HN 0.122 nan 8.280 nan 0.000 0.488 237 R N 1.325 121.954 120.500 0.214 0.000 2.490 237 R HA 0.693 5.032 4.340 -0.000 0.000 0.278 237 R C -1.230 175.163 176.300 0.156 0.000 1.069 237 R CA -0.780 55.385 56.100 0.109 0.000 1.080 237 R CB 1.571 31.891 30.300 0.033 0.000 1.030 237 R HN 0.670 nan 8.270 nan 0.000 0.491 238 V N 2.276 122.256 119.914 0.109 0.000 3.264 238 V HA 0.234 4.353 4.120 -0.000 0.000 0.294 238 V C -1.936 174.279 176.094 0.203 0.000 1.429 238 V CA -0.828 61.570 62.300 0.164 0.000 1.053 238 V CB 2.271 34.244 31.823 0.250 0.000 1.128 238 V HN 0.713 nan 8.190 nan 0.000 0.452 239 Y N 3.095 123.535 120.300 0.233 0.000 2.330 239 Y HA 0.646 5.196 4.550 -0.000 0.000 0.336 239 Y C -0.029 176.033 175.900 0.270 0.000 1.036 239 Y CA -0.187 58.067 58.100 0.256 0.000 1.125 239 Y CB 1.295 39.945 38.460 0.317 0.000 1.194 239 Y HN 0.739 nan 8.280 nan 0.000 0.469 240 c N 5.504 124.003 118.600 -0.169 0.000 2.329 240 c HA 0.276 4.845 4.570 -0.000 0.000 0.329 240 c C -0.508 173.605 174.090 0.038 0.000 1.275 240 c CA -0.820 55.523 56.329 0.022 0.000 1.726 240 c CB 0.507 42.995 42.510 -0.036 0.000 2.291 240 c HN 0.750 nan 8.230 nan 0.000 0.514 241 D N 3.461 124.014 120.400 0.255 0.000 2.412 241 D HA 0.308 4.948 4.640 -0.000 0.000 0.224 241 D C 0.463 176.909 176.300 0.243 0.000 1.093 241 D CA -0.319 53.867 54.000 0.311 0.000 0.850 241 D CB 0.810 41.821 40.800 0.352 0.000 1.046 241 D HN 0.337 nan 8.370 nan 0.000 0.507 242 M N 2.630 122.327 119.600 0.162 0.000 2.382 242 M HA 0.150 4.630 4.480 -0.000 0.000 0.247 242 M C 0.877 177.248 176.300 0.118 0.000 1.104 242 M CA 0.241 55.602 55.300 0.102 0.000 1.030 242 M CB -0.597 32.030 32.600 0.045 0.000 1.424 242 M HN 0.387 nan 8.290 nan 0.000 0.486 243 N N -0.178 118.611 118.700 0.149 0.000 2.428 243 N HA 0.012 4.752 4.740 -0.000 0.000 0.181 243 N C 0.186 175.781 175.510 0.142 0.000 1.028 243 N CA 0.312 53.436 53.050 0.123 0.000 0.877 243 N CB 0.175 38.726 38.487 0.106 0.000 1.064 243 N HN 0.123 nan 8.380 nan 0.000 0.434 244 T N 1.999 116.657 114.554 0.173 0.000 2.934 244 T HA -0.029 4.321 4.350 -0.000 0.000 0.306 244 T C -0.036 174.842 174.700 0.297 0.000 1.042 244 T CA 0.280 62.471 62.100 0.151 0.000 1.145 244 T CB 0.353 69.237 68.868 0.026 0.000 0.982 244 T HN 0.203 nan 8.240 nan 0.000 0.544 245 E N 3.211 123.543 120.200 0.220 0.000 2.038 245 E HA -0.348 4.002 4.350 -0.000 0.000 0.181 245 E C 0.465 177.252 176.600 0.313 0.000 1.383 245 E CA 0.101 56.669 56.400 0.280 0.000 0.677 245 E CB -1.038 28.874 29.700 0.353 0.000 1.051 245 E HN 0.664 nan 8.360 nan 0.000 0.317 246 N N -2.210 116.597 118.700 0.178 0.000 2.984 246 N HA -0.200 4.540 4.740 -0.000 0.000 0.227 246 N C 0.560 176.097 175.510 0.045 0.000 0.903 246 N CA 1.359 54.460 53.050 0.086 0.000 0.995 246 N CB -1.500 37.011 38.487 0.041 0.000 1.065 246 N HN 0.806 nan 8.380 nan 0.000 0.585 247 G N -0.982 107.901 108.800 0.138 0.000 2.750 247 G HA2 0.242 4.202 3.960 -0.000 0.000 0.228 247 G HA3 0.242 4.202 3.960 -0.000 0.000 0.228 247 G C 0.785 175.574 174.900 -0.186 0.000 1.367 247 G CA 1.102 46.247 45.100 0.075 0.000 0.871 247 G HN 1.423 nan 8.290 nan 0.000 0.560 248 G N -2.452 106.263 108.800 -0.142 0.000 2.143 248 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.249 248 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.249 248 G C 0.404 175.154 174.900 -0.251 0.000 0.981 248 G CA 1.013 45.977 45.100 -0.228 0.000 0.665 248 G HN 1.480 nan 8.290 nan 0.000 0.528 249 W N 0.652 121.972 121.300 0.033 0.000 2.316 249 W HA 0.577 5.237 4.660 -0.000 0.000 0.311 249 W C 0.502 177.061 176.519 0.066 0.000 1.217 249 W CA -0.300 57.078 57.345 0.055 0.000 1.199 249 W CB 1.184 30.680 29.460 0.061 0.000 1.202 249 W HN 0.020 nan 8.180 nan 0.000 0.528 250 T N 3.364 118.111 114.554 0.322 0.000 2.770 250 T HA 0.249 4.599 4.350 -0.000 0.000 0.297 250 T C -0.166 174.688 174.700 0.258 0.000 0.997 250 T CA -0.672 61.574 62.100 0.244 0.000 0.949 250 T CB 0.378 69.347 68.868 0.169 0.000 0.941 250 T HN 0.073 nan 8.240 nan 0.000 0.457 251 V N 6.111 126.196 119.914 0.286 0.000 2.450 251 V HA 0.107 4.227 4.120 -0.000 0.000 0.281 251 V C 1.502 177.644 176.094 0.080 0.000 1.019 251 V CA 0.215 62.623 62.300 0.180 0.000 1.062 251 V CB -0.272 31.701 31.823 0.249 0.000 0.979 251 V HN 0.911 nan 8.190 nan 0.000 0.477 252 I N 0.708 121.232 120.570 -0.076 0.000 4.057 252 I HA 0.412 4.582 4.170 -0.000 0.000 0.334 252 I C 0.537 176.377 176.117 -0.462 0.000 1.308 252 I CA 0.431 61.602 61.300 -0.216 0.000 1.125 252 I CB 0.504 38.406 38.000 -0.164 0.000 1.034 252 I HN 0.594 nan 8.210 nan 0.000 0.401 253 Q N 2.033 121.611 119.800 -0.369 0.000 2.352 253 Q HA 0.369 4.709 4.340 -0.000 0.000 0.270 253 Q C -2.101 173.768 176.000 -0.218 0.000 1.006 253 Q CA -0.370 55.315 55.803 -0.198 0.000 0.880 253 Q CB 2.597 31.464 28.738 0.215 0.000 1.392 253 Q HN 0.397 nan 8.270 nan 0.000 0.401 254 N N 2.009 120.596 118.700 -0.189 0.000 2.519 254 N HA 0.394 5.134 4.740 -0.000 0.000 0.291 254 N C -1.823 173.644 175.510 -0.072 0.000 1.107 254 N CA -0.359 52.602 53.050 -0.149 0.000 0.904 254 N CB 1.085 39.451 38.487 -0.203 0.000 1.500 254 N HN 0.372 nan 8.380 nan 0.000 0.510 255 R N 2.307 122.733 120.500 -0.122 0.000 2.437 255 R HA 0.376 4.715 4.340 -0.000 0.000 0.310 255 R C 0.132 176.372 176.300 -0.099 0.000 0.955 255 R CA -0.358 55.653 56.100 -0.148 0.000 0.851 255 R CB 1.438 31.631 30.300 -0.177 0.000 1.161 255 R HN 0.883 nan 8.270 nan 0.000 0.446 256 Q N 0.151 119.857 119.800 -0.158 0.000 1.925 256 Q HA 0.038 4.377 4.340 -0.000 0.000 0.211 256 Q C -0.504 175.353 176.000 -0.240 0.000 0.698 256 Q CA 0.135 55.849 55.803 -0.149 0.000 0.840 256 Q CB 0.619 29.285 28.738 -0.119 0.000 1.218 256 Q HN 0.480 nan 8.270 nan 0.000 0.432 257 D N -0.547 119.597 120.400 -0.426 0.000 2.497 257 D HA 0.190 4.830 4.640 -0.000 0.000 0.256 257 D C 1.010 176.975 176.300 -0.558 0.000 1.273 257 D CA 0.448 54.230 54.000 -0.363 0.000 0.812 257 D CB 0.324 41.080 40.800 -0.074 0.000 1.190 257 D HN 0.375 nan 8.370 nan 0.000 0.524 258 G N 1.022 109.207 108.800 -1.025 0.000 2.198 258 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 258 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 258 G C 1.076 175.922 174.900 -0.090 0.000 1.025 258 G CA 0.967 45.746 45.100 -0.535 0.000 0.769 258 G HN 0.826 nan 8.290 nan 0.000 0.507 259 S N -2.228 113.437 115.700 -0.059 0.000 2.522 259 S HA 0.459 4.929 4.470 -0.000 0.000 0.227 259 S C 0.765 175.417 174.600 0.086 0.000 0.986 259 S CA 0.796 59.014 58.200 0.030 0.000 0.929 259 S CB 0.753 63.971 63.200 0.029 0.000 0.769 259 S HN 0.885 nan 8.310 nan 0.000 0.529 260 V N 2.021 122.028 119.914 0.156 0.000 2.735 260 V HA 0.419 4.539 4.120 -0.000 0.000 0.310 260 V C -1.011 175.248 176.094 0.274 0.000 1.061 260 V CA -1.023 61.406 62.300 0.214 0.000 0.913 260 V CB 1.893 33.906 31.823 0.318 0.000 1.005 260 V HN 0.245 nan 8.190 nan 0.000 0.428 261 D N 2.203 122.672 120.400 0.116 0.000 2.325 261 D HA 0.225 4.865 4.640 -0.000 0.000 0.251 261 D C 0.152 176.443 176.300 -0.016 0.000 1.196 261 D CA 0.137 54.182 54.000 0.075 0.000 0.866 261 D CB 0.836 41.614 40.800 -0.035 0.000 1.101 261 D HN 0.341 nan 8.370 nan 0.000 0.476 262 F N 1.600 121.581 119.950 0.051 0.000 2.749 262 F HA 0.278 4.805 4.527 -0.000 0.000 0.300 262 F C 1.955 177.831 175.800 0.127 0.000 1.103 262 F CA -0.076 58.004 58.000 0.133 0.000 1.342 262 F CB 0.501 39.659 39.000 0.263 0.000 1.098 262 F HN 0.472 nan 8.300 nan 0.000 0.586 263 G N 2.201 111.119 108.800 0.195 0.000 2.865 263 G HA2 0.364 4.324 3.960 -0.000 0.000 0.292 263 G HA3 0.364 4.324 3.960 -0.000 0.000 0.292 263 G C 0.199 175.248 174.900 0.248 0.000 0.800 263 G CA -0.354 44.896 45.100 0.251 0.000 1.838 263 G HN 0.079 nan 8.290 nan 0.000 0.535 264 R N 1.002 121.638 120.500 0.226 0.000 2.930 264 R HA 0.478 4.817 4.340 -0.000 0.000 0.257 264 R C -0.202 176.170 176.300 0.119 0.000 1.107 264 R CA -0.975 55.153 56.100 0.046 0.000 0.999 264 R CB 2.070 32.070 30.300 -0.501 0.000 1.209 264 R HN 0.262 nan 8.270 nan 0.000 0.486 265 K N 0.213 120.577 120.400 -0.061 0.000 2.179 265 K HA 0.084 4.404 4.320 -0.000 0.000 0.238 265 K C 0.935 177.657 176.600 0.204 0.000 1.033 265 K CA -0.625 55.606 56.287 -0.093 0.000 0.926 265 K CB 0.676 33.076 32.500 -0.168 0.000 1.151 265 K HN 0.509 nan 8.250 nan 0.000 0.492 266 W N 1.639 122.979 121.300 0.067 0.000 2.290 266 W HA -0.333 4.327 4.660 -0.000 0.000 0.318 266 W C 1.303 177.955 176.519 0.222 0.000 1.248 266 W CA 2.470 59.929 57.345 0.190 0.000 1.263 266 W CB -0.145 29.389 29.460 0.124 0.000 1.147 266 W HN 0.740 nan 8.180 nan 0.000 0.494 267 D N -0.998 119.580 120.400 0.296 0.000 2.117 267 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 267 D C -0.793 175.575 176.300 0.113 0.000 0.982 267 D CA 1.526 55.642 54.000 0.193 0.000 0.828 267 D CB -1.195 39.711 40.800 0.175 0.000 0.967 267 D HN 0.028 nan 8.370 nan 0.000 0.464 268 P HA -0.090 nan 4.420 nan 0.000 0.219 268 P C 0.778 178.203 177.300 0.209 0.000 1.150 268 P CA 0.960 64.117 63.100 0.094 0.000 0.814 268 P CB -0.063 31.572 31.700 -0.107 0.000 0.787 269 Y N 0.228 120.622 120.300 0.157 0.000 2.293 269 Y HA -0.127 4.422 4.550 -0.000 0.000 0.291 269 Y C 2.434 178.271 175.900 -0.105 0.000 1.137 269 Y CA 1.370 59.511 58.100 0.068 0.000 1.202 269 Y CB -0.461 37.955 38.460 -0.074 0.000 0.990 269 Y HN -0.105 nan 8.280 nan 0.000 0.537 270 K N -0.400 119.955 120.400 -0.074 0.000 2.103 270 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 270 K C 1.692 178.265 176.600 -0.046 0.000 1.052 270 K CA 1.248 57.447 56.287 -0.146 0.000 0.945 270 K CB 0.104 32.597 32.500 -0.011 0.000 0.722 270 K HN 0.170 nan 8.250 nan 0.000 0.443 271 Q N -0.060 119.751 119.800 0.018 0.000 2.302 271 Q HA 0.147 4.487 4.340 -0.000 0.000 0.202 271 Q C 0.436 176.419 176.000 -0.028 0.000 0.936 271 Q CA 1.013 56.819 55.803 0.005 0.000 0.886 271 Q CB 0.842 29.604 28.738 0.040 0.000 0.986 271 Q HN 0.505 nan 8.270 nan 0.000 0.487 272 G N 1.382 110.196 108.800 0.023 0.000 2.788 272 G HA2 -0.014 3.945 3.960 -0.000 0.000 0.686 272 G HA3 -0.014 3.945 3.960 -0.000 0.000 0.686 272 G C -0.780 174.130 174.900 0.018 0.000 1.147 272 G CA -0.372 44.692 45.100 -0.061 0.000 0.755 272 G HN 0.205 nan 8.290 nan 0.000 0.634 273 F N -0.322 119.619 119.950 -0.015 0.000 2.686 273 F HA 0.959 5.486 4.527 -0.000 0.000 0.311 273 F C 0.665 176.448 175.800 -0.028 0.000 1.128 273 F CA -0.292 57.663 58.000 -0.075 0.000 0.946 273 F CB 1.222 40.109 39.000 -0.189 0.000 1.336 273 F HN 2.496 nan 8.300 nan 0.000 0.457 274 G N 1.356 110.313 108.800 0.262 0.000 2.526 274 G HA2 0.013 3.973 3.960 -0.000 0.000 0.250 274 G HA3 0.013 3.973 3.960 -0.000 0.000 0.250 274 G C -2.070 172.895 174.900 0.108 0.000 1.289 274 G CA -0.899 44.329 45.100 0.213 0.000 0.947 274 G HN 0.964 nan 8.290 nan 0.000 0.517 275 N N 0.181 118.956 118.700 0.125 0.000 2.424 275 N HA 0.416 5.155 4.740 -0.000 0.000 0.271 275 N C 1.261 176.751 175.510 -0.034 0.000 0.985 275 N CA -0.198 52.875 53.050 0.039 0.000 0.921 275 N CB 2.039 40.565 38.487 0.065 0.000 1.149 275 N HN 0.367 nan 8.380 nan 0.000 0.492 276 V N 0.942 120.702 119.914 -0.258 0.000 2.407 276 V HA 0.074 4.194 4.120 -0.000 0.000 0.245 276 V C 0.870 176.934 176.094 -0.050 0.000 1.041 276 V CA 1.429 63.401 62.300 -0.548 0.000 1.040 276 V CB -0.252 31.270 31.823 -0.501 0.000 0.671 276 V HN 0.825 nan 8.190 nan 0.000 0.455 277 A N -0.779 122.056 122.820 0.026 0.000 2.604 277 A HA 0.689 5.009 4.320 -0.000 0.000 0.295 277 A C -0.354 177.272 177.584 0.069 0.000 1.067 277 A CA 0.159 52.272 52.037 0.126 0.000 0.683 277 A CB 1.597 20.736 19.000 0.233 0.000 1.281 277 A HN 0.251 nan 8.150 nan 0.000 0.407 278 T N -0.860 113.735 114.554 0.069 0.000 2.916 278 T HA 0.675 5.025 4.350 -0.000 0.000 0.292 278 T C -0.283 174.424 174.700 0.011 0.000 1.064 278 T CA -0.821 61.297 62.100 0.030 0.000 1.011 278 T CB 1.061 69.939 68.868 0.017 0.000 1.152 278 T HN 0.582 nan 8.240 nan 0.000 0.510 279 N N 0.499 119.184 118.700 -0.024 0.000 2.467 279 N HA 0.552 5.292 4.740 -0.000 0.000 0.262 279 N C -0.432 175.027 175.510 -0.084 0.000 1.234 279 N CA -0.379 52.624 53.050 -0.078 0.000 0.952 279 N CB 1.193 39.630 38.487 -0.082 0.000 1.158 279 N HN 0.828 nan 8.380 nan 0.000 0.463 280 T N -0.451 114.016 114.554 -0.145 0.000 2.912 280 T HA 0.248 4.598 4.350 -0.000 0.000 0.299 280 T C -1.525 173.095 174.700 -0.132 0.000 1.052 280 T CA -0.660 61.374 62.100 -0.110 0.000 0.996 280 T CB 0.410 69.229 68.868 -0.082 0.000 1.070 280 T HN 0.555 nan 8.240 nan 0.000 0.465 281 D N 2.714 123.067 120.400 -0.079 0.000 2.697 281 D HA -0.161 4.479 4.640 -0.000 0.000 0.235 281 D C 1.244 177.497 176.300 -0.079 0.000 1.167 281 D CA 2.146 56.107 54.000 -0.066 0.000 0.656 281 D CB -1.371 39.397 40.800 -0.053 0.000 1.025 281 D HN 1.358 nan 8.370 nan 0.000 0.419 282 G N -0.801 107.954 108.800 -0.074 0.000 2.230 282 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.270 282 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.270 282 G C 0.632 175.476 174.900 -0.094 0.000 0.987 282 G CA 1.075 46.134 45.100 -0.068 0.000 0.664 282 G HN 0.440 nan 8.290 nan 0.000 0.539 283 K N 0.751 121.055 120.400 -0.161 0.000 2.380 283 K HA 0.081 4.401 4.320 -0.000 0.000 0.267 283 K C 1.512 177.979 176.600 -0.221 0.000 0.990 283 K CA 0.223 56.368 56.287 -0.236 0.000 0.946 283 K CB 0.254 32.438 32.500 -0.527 0.000 0.937 283 K HN 0.519 nan 8.250 nan 0.000 0.491 284 N N 1.073 119.703 118.700 -0.116 0.000 2.467 284 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 284 N C 0.198 175.713 175.510 0.009 0.000 1.106 284 N CA 0.384 53.416 53.050 -0.030 0.000 0.892 284 N CB -0.180 38.331 38.487 0.039 0.000 0.969 284 N HN 0.554 nan 8.380 nan 0.000 0.454 285 Y N -1.134 119.149 120.300 -0.028 0.000 2.528 285 Y HA 0.641 5.191 4.550 -0.000 0.000 0.335 285 Y C -0.461 175.423 175.900 -0.026 0.000 1.093 285 Y CA -1.833 56.240 58.100 -0.045 0.000 1.134 285 Y CB 0.659 39.075 38.460 -0.074 0.000 1.253 285 Y HN -0.180 nan 8.280 nan 0.000 0.478 286 c N 2.878 121.546 118.600 0.112 0.000 2.135 286 c HA 0.433 5.003 4.570 -0.000 0.000 0.345 286 c C 1.507 175.719 174.090 0.204 0.000 1.067 286 c CA 0.058 56.431 56.329 0.074 0.000 1.517 286 c CB -0.644 41.910 42.510 0.072 0.000 1.923 286 c HN 1.147 nan 8.230 nan 0.000 0.466 287 G N 2.434 111.346 108.800 0.187 0.000 2.939 287 G HA2 0.197 4.157 3.960 -0.000 0.000 0.210 287 G HA3 0.197 4.157 3.960 -0.000 0.000 0.210 287 G C 0.404 175.529 174.900 0.376 0.000 1.160 287 G CA 0.172 45.466 45.100 0.325 0.000 0.770 287 G HN 0.636 nan 8.290 nan 0.000 0.543 288 L N 1.912 123.291 121.223 0.259 0.000 2.317 288 L HA 0.400 4.740 4.340 -0.000 0.000 0.281 288 L C -2.155 174.750 176.870 0.060 0.000 1.024 288 L CA -2.219 52.711 54.840 0.149 0.000 0.810 288 L CB 2.337 44.425 42.059 0.047 0.000 1.240 288 L HN -0.091 nan 8.230 nan 0.000 0.427 289 P HA 0.212 nan 4.420 nan 0.000 0.281 289 P C -0.458 176.770 177.300 -0.120 0.000 1.249 289 P CA -0.164 62.627 63.100 -0.516 0.000 0.810 289 P CB 1.794 32.858 31.700 -1.061 0.000 1.008 290 G N 1.185 110.010 108.800 0.042 0.000 2.753 290 G HA2 0.332 4.292 3.960 -0.000 0.000 0.285 290 G HA3 0.332 4.292 3.960 -0.000 0.000 0.285 290 G C -0.879 174.140 174.900 0.198 0.000 1.344 290 G CA -0.630 44.529 45.100 0.099 0.000 1.050 290 G HN 0.456 nan 8.290 nan 0.000 0.532 291 E N -0.014 120.316 120.200 0.217 0.000 2.146 291 E HA 0.455 4.804 4.350 -0.000 0.000 0.282 291 E C -1.371 175.507 176.600 0.464 0.000 0.989 291 E CA -0.151 56.425 56.400 0.293 0.000 0.799 291 E CB 1.370 31.240 29.700 0.284 0.000 1.088 291 E HN 0.495 nan 8.360 nan 0.000 0.397 292 Y N 0.390 120.849 120.300 0.264 0.000 2.677 292 Y HA 0.459 5.009 4.550 -0.000 0.000 0.334 292 Y C -1.977 173.997 175.900 0.122 0.000 1.196 292 Y CA -1.445 56.721 58.100 0.111 0.000 1.059 292 Y CB 1.112 39.572 38.460 -0.000 0.000 1.315 292 Y HN 0.556 nan 8.280 nan 0.000 0.455 293 W N 5.783 126.863 121.300 -0.366 0.000 2.424 293 W HA 0.357 5.016 4.660 -0.000 0.000 0.318 293 W C -0.352 176.013 176.519 -0.257 0.000 1.016 293 W CA -1.042 56.030 57.345 -0.456 0.000 1.268 293 W CB 2.151 30.987 29.460 -1.039 0.000 1.297 293 W HN 0.916 nan 8.180 nan 0.000 0.428 294 L N 5.558 126.486 121.223 -0.492 0.000 2.189 294 L HA 0.091 4.431 4.340 -0.000 0.000 0.214 294 L C 0.859 177.484 176.870 -0.409 0.000 1.097 294 L CA 2.624 57.301 54.840 -0.272 0.000 0.764 294 L CB -0.643 41.289 42.059 -0.212 0.000 0.900 294 L HN 0.685 nan 8.230 nan 0.000 0.436 295 G N -1.413 107.005 108.800 -0.635 0.000 3.226 295 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.685 295 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.685 295 G C 0.149 174.848 174.900 -0.335 0.000 1.207 295 G CA -0.050 44.878 45.100 -0.287 0.000 0.877 295 G HN 0.330 nan 8.290 nan 0.000 0.585 296 N N 0.745 119.263 118.700 -0.303 0.000 2.060 296 N HA -0.184 4.556 4.740 -0.000 0.000 0.195 296 N C 1.536 176.778 175.510 -0.447 0.000 1.028 296 N CA 1.641 54.290 53.050 -0.670 0.000 0.861 296 N CB -0.034 37.385 38.487 -1.780 0.000 1.029 296 N HN 0.612 nan 8.380 nan 0.000 0.428 297 D N 0.879 121.139 120.400 -0.234 0.000 2.123 297 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 297 D C 1.763 178.029 176.300 -0.058 0.000 0.992 297 D CA 1.199 55.199 54.000 -0.001 0.000 0.833 297 D CB -0.099 40.730 40.800 0.049 0.000 0.954 297 D HN 0.303 nan 8.370 nan 0.000 0.455 298 K N 0.179 120.487 120.400 -0.154 0.000 2.025 298 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 298 K C 2.374 178.918 176.600 -0.094 0.000 1.049 298 K CA 0.563 56.755 56.287 -0.159 0.000 0.933 298 K CB -0.064 32.204 32.500 -0.388 0.000 0.714 298 K HN 0.129 nan 8.250 nan 0.000 0.438 299 I N 0.631 121.104 120.570 -0.162 0.000 2.127 299 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 299 I C 2.653 178.711 176.117 -0.098 0.000 1.075 299 I CA 1.185 62.408 61.300 -0.129 0.000 1.334 299 I CB -0.400 37.488 38.000 -0.187 0.000 1.040 299 I HN 0.182 nan 8.210 nan 0.000 0.405 300 S N 0.102 115.755 115.700 -0.079 0.000 2.370 300 S HA -0.290 4.180 4.470 -0.000 0.000 0.226 300 S C 2.116 176.699 174.600 -0.028 0.000 1.033 300 S CA 1.707 59.886 58.200 -0.035 0.000 1.011 300 S CB -0.314 62.944 63.200 0.096 0.000 0.852 300 S HN 0.417 nan 8.310 nan 0.000 0.457 301 Q N 0.416 120.215 119.800 -0.001 0.000 2.119 301 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 301 Q C 2.220 178.225 176.000 0.008 0.000 0.972 301 Q CA 1.370 57.183 55.803 0.017 0.000 0.847 301 Q CB -0.370 28.394 28.738 0.044 0.000 0.903 301 Q HN 0.632 nan 8.270 nan 0.000 0.433 302 L N 0.326 121.555 121.223 0.009 0.000 2.005 302 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 302 L C 2.722 179.576 176.870 -0.027 0.000 1.072 302 L CA 1.875 56.723 54.840 0.013 0.000 0.744 302 L CB -0.924 41.161 42.059 0.043 0.000 0.895 302 L HN 0.317 nan 8.230 nan 0.000 0.433 303 T N -2.383 112.120 114.554 -0.085 0.000 2.929 303 T HA -0.200 4.150 4.350 -0.000 0.000 0.271 303 T C 1.811 176.448 174.700 -0.105 0.000 1.085 303 T CA 0.985 62.999 62.100 -0.144 0.000 1.125 303 T CB -0.282 68.356 68.868 -0.383 0.000 0.874 303 T HN 0.308 nan 8.240 nan 0.000 0.494 304 R N -0.288 120.169 120.500 -0.072 0.000 2.317 304 R HA 0.378 4.718 4.340 -0.000 0.000 0.208 304 R C 2.291 178.574 176.300 -0.028 0.000 0.914 304 R CA 0.129 56.202 56.100 -0.046 0.000 1.060 304 R CB -0.194 30.089 30.300 -0.029 0.000 1.015 304 R HN 0.451 nan 8.270 nan 0.000 0.498 305 M N -0.096 119.488 119.600 -0.026 0.000 2.059 305 M HA -0.023 4.456 4.480 -0.000 0.000 0.259 305 M C 1.206 177.486 176.300 -0.033 0.000 1.072 305 M CA 1.587 56.874 55.300 -0.022 0.000 1.117 305 M CB -0.092 32.495 32.600 -0.021 0.000 1.320 305 M HN 0.189 nan 8.290 nan 0.000 0.408 306 G N -1.108 107.667 108.800 -0.041 0.000 2.687 306 G HA2 0.473 4.433 3.960 -0.000 0.000 0.291 306 G HA3 0.473 4.433 3.960 -0.000 0.000 0.291 306 G C -2.887 171.993 174.900 -0.034 0.000 1.420 306 G CA -0.945 44.125 45.100 -0.050 0.000 0.796 306 G HN -0.039 nan 8.290 nan 0.000 0.485 307 P HA 0.145 nan 4.420 nan 0.000 0.258 307 P C -0.428 176.921 177.300 0.082 0.000 1.172 307 P CA 0.646 63.780 63.100 0.056 0.000 0.762 307 P CB 0.412 32.192 31.700 0.133 0.000 0.764 308 T N 3.053 117.650 114.554 0.073 0.000 2.824 308 T HA 0.325 4.675 4.350 -0.000 0.000 0.282 308 T C 0.027 174.806 174.700 0.131 0.000 0.993 308 T CA -0.725 61.439 62.100 0.106 0.000 0.967 308 T CB 1.450 70.365 68.868 0.077 0.000 0.960 308 T HN 0.432 nan 8.240 nan 0.000 0.441 309 E N 2.761 123.066 120.200 0.175 0.000 2.222 309 E HA 0.680 5.030 4.350 -0.000 0.000 0.272 309 E C -1.132 175.632 176.600 0.273 0.000 0.982 309 E CA -1.056 55.446 56.400 0.170 0.000 0.842 309 E CB 1.553 31.410 29.700 0.262 0.000 1.144 309 E HN 0.373 nan 8.360 nan 0.000 0.397 310 L N 2.956 124.248 121.223 0.116 0.000 2.362 310 L HA 0.468 4.808 4.340 -0.000 0.000 0.275 310 L C -1.814 174.865 176.870 -0.319 0.000 0.998 310 L CA -0.984 53.830 54.840 -0.044 0.000 0.820 310 L CB 1.808 43.654 42.059 -0.356 0.000 1.270 310 L HN 0.661 nan 8.230 nan 0.000 0.415 311 L N 6.446 127.416 121.223 -0.423 0.000 2.343 311 L HA 0.635 4.974 4.340 -0.000 0.000 0.278 311 L C -1.339 175.278 176.870 -0.422 0.000 0.996 311 L CA -0.188 54.255 54.840 -0.662 0.000 0.831 311 L CB 1.182 42.565 42.059 -1.126 0.000 1.232 311 L HN 0.579 nan 8.230 nan 0.000 0.413 312 I N 4.527 124.911 120.570 -0.310 0.000 2.330 312 I HA 0.410 4.579 4.170 -0.000 0.000 0.289 312 I C -0.193 175.695 176.117 -0.381 0.000 1.001 312 I CA -0.411 60.722 61.300 -0.278 0.000 1.193 312 I CB 1.289 39.174 38.000 -0.192 0.000 1.345 312 I HN 0.608 nan 8.210 nan 0.000 0.461 313 E N 7.878 127.868 120.200 -0.351 0.000 2.212 313 E HA 0.717 5.067 4.350 -0.000 0.000 0.268 313 E C -0.714 175.687 176.600 -0.331 0.000 0.902 313 E CA -0.832 55.353 56.400 -0.358 0.000 0.779 313 E CB 2.492 32.010 29.700 -0.302 0.000 1.172 313 E HN 0.548 nan 8.360 nan 0.000 0.409 314 M N 0.337 119.716 119.600 -0.368 0.000 2.520 314 M HA 0.580 5.060 4.480 -0.000 0.000 0.280 314 M C -1.560 174.607 176.300 -0.223 0.000 1.232 314 M CA -0.799 54.338 55.300 -0.271 0.000 0.892 314 M CB 2.657 35.092 32.600 -0.274 0.000 1.728 314 M HN 0.451 nan 8.290 nan 0.000 0.475 315 E N 1.571 121.732 120.200 -0.065 0.000 2.314 315 E HA 0.426 4.776 4.350 -0.000 0.000 0.272 315 E C -1.761 174.923 176.600 0.140 0.000 0.884 315 E CA -0.557 55.864 56.400 0.034 0.000 0.753 315 E CB 2.483 32.139 29.700 -0.074 0.000 1.213 315 E HN 0.829 nan 8.360 nan 0.000 0.432 316 D N 1.327 121.898 120.400 0.285 0.000 2.539 316 D HA 0.118 4.758 4.640 -0.000 0.000 0.276 316 D C 0.205 176.500 176.300 -0.008 0.000 1.206 316 D CA -0.400 53.742 54.000 0.236 0.000 1.081 316 D CB 0.090 41.020 40.800 0.217 0.000 1.142 316 D HN 0.531 nan 8.370 nan 0.000 0.595 317 W N -0.908 120.464 121.300 0.119 0.000 3.377 317 W HA 0.247 4.907 4.660 -0.000 0.000 0.277 317 W C 1.309 177.846 176.519 0.031 0.000 1.311 317 W CA -0.293 57.055 57.345 0.005 0.000 1.703 317 W CB 0.197 29.609 29.460 -0.081 0.000 1.095 317 W HN 0.143 nan 8.180 nan 0.000 0.715 318 K N -0.855 119.650 120.400 0.175 0.000 2.370 318 K HA 0.278 4.597 4.320 -0.000 0.000 0.194 318 K C 1.625 178.268 176.600 0.071 0.000 1.070 318 K CA 0.940 57.297 56.287 0.116 0.000 0.998 318 K CB 0.779 33.330 32.500 0.085 0.000 0.911 318 K HN 0.100 nan 8.250 nan 0.000 0.533 319 G N 1.319 110.151 108.800 0.054 0.000 2.192 319 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.193 319 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.193 319 G C -0.068 174.866 174.900 0.057 0.000 0.999 319 G CA -0.114 45.002 45.100 0.027 0.000 0.659 319 G HN 0.252 nan 8.290 nan 0.000 0.503 320 D N 0.838 121.310 120.400 0.121 0.000 2.360 320 D HA 0.564 5.204 4.640 -0.000 0.000 0.242 320 D C 0.363 176.789 176.300 0.211 0.000 1.184 320 D CA 0.469 54.577 54.000 0.181 0.000 0.930 320 D CB 0.659 41.620 40.800 0.267 0.000 1.161 320 D HN 0.327 nan 8.370 nan 0.000 0.447 321 K N -0.233 120.222 120.400 0.091 0.000 2.512 321 K HA 0.589 4.909 4.320 -0.000 0.000 0.263 321 K C -1.050 175.324 176.600 -0.376 0.000 0.966 321 K CA -0.906 55.293 56.287 -0.147 0.000 0.851 321 K CB 2.537 34.954 32.500 -0.138 0.000 1.395 321 K HN 0.283 nan 8.250 nan 0.000 0.440 322 V N -1.780 117.744 119.914 -0.651 0.000 3.258 322 V HA 0.796 4.916 4.120 -0.000 0.000 0.299 322 V C -2.201 173.530 176.094 -0.604 0.000 1.376 322 V CA -1.064 60.822 62.300 -0.691 0.000 1.063 322 V CB 2.005 33.138 31.823 -1.149 0.000 1.103 322 V HN 0.856 nan 8.190 nan 0.000 0.451 323 K N 1.042 121.150 120.400 -0.487 0.000 2.551 323 K HA 0.971 5.291 4.320 -0.000 0.000 0.269 323 K C -0.967 175.423 176.600 -0.351 0.000 0.949 323 K CA -0.049 55.976 56.287 -0.436 0.000 0.849 323 K CB 1.931 34.231 32.500 -0.333 0.000 1.411 323 K HN 1.912 nan 8.250 nan 0.000 0.432 324 A N 1.766 124.390 122.820 -0.326 0.000 2.318 324 A HA 0.566 4.886 4.320 -0.000 0.000 0.317 324 A C -1.407 176.087 177.584 -0.151 0.000 1.159 324 A CA -0.600 51.370 52.037 -0.111 0.000 0.799 324 A CB 0.597 19.675 19.000 0.130 0.000 1.194 324 A HN 0.694 nan 8.150 nan 0.000 0.479 325 H N 1.677 120.507 119.070 -0.399 0.000 2.495 325 H HA 0.551 5.107 4.556 -0.000 0.000 0.348 325 H C -1.915 173.106 175.328 -0.513 0.000 1.113 325 H CA -0.298 55.550 56.048 -0.334 0.000 1.195 325 H CB 1.158 30.744 29.762 -0.292 0.000 1.521 325 H HN 0.618 nan 8.280 nan 0.000 0.509 326 Y N 2.158 122.504 120.300 0.077 0.000 2.326 326 Y HA 0.217 4.767 4.550 -0.000 0.000 0.329 326 Y C 1.308 177.252 175.900 0.072 0.000 0.973 326 Y CA -0.408 57.747 58.100 0.093 0.000 1.162 326 Y CB 2.153 40.615 38.460 0.003 0.000 1.147 326 Y HN 0.855 nan 8.280 nan 0.000 0.456 327 G N 2.102 110.946 108.800 0.074 0.000 2.448 327 G HA2 0.111 4.071 3.960 -0.000 0.000 0.219 327 G HA3 0.111 4.071 3.960 -0.000 0.000 0.219 327 G C 0.590 175.218 174.900 -0.453 0.000 1.127 327 G CA 0.712 45.624 45.100 -0.314 0.000 0.766 327 G HN 0.802 nan 8.290 nan 0.000 0.552 328 G N -0.915 107.823 108.800 -0.103 0.000 2.590 328 G HA2 0.517 4.477 3.960 -0.000 0.000 0.310 328 G HA3 0.517 4.477 3.960 -0.000 0.000 0.310 328 G C -1.956 173.038 174.900 0.157 0.000 1.347 328 G CA -0.665 44.419 45.100 -0.026 0.000 0.963 328 G HN 0.150 nan 8.290 nan 0.000 0.494 329 F N 2.475 122.390 119.950 -0.059 0.000 2.588 329 F HA 0.738 5.265 4.527 -0.000 0.000 0.318 329 F C -0.564 175.187 175.800 -0.082 0.000 1.155 329 F CA -0.929 57.019 58.000 -0.087 0.000 0.967 329 F CB 2.248 41.205 39.000 -0.071 0.000 1.236 329 F HN 0.686 nan 8.300 nan 0.000 0.455 330 T N 3.071 117.371 114.554 -0.423 0.000 2.993 330 T HA 0.736 5.086 4.350 -0.000 0.000 0.312 330 T C -1.939 172.455 174.700 -0.510 0.000 1.115 330 T CA -0.761 61.042 62.100 -0.495 0.000 1.027 330 T CB 1.293 70.040 68.868 -0.202 0.000 1.116 330 T HN 0.486 nan 8.240 nan 0.000 0.464 331 V N 3.946 123.586 119.914 -0.457 0.000 2.407 331 V HA 0.438 4.558 4.120 -0.000 0.000 0.291 331 V C -0.073 176.021 176.094 0.001 0.000 1.018 331 V CA -0.864 61.325 62.300 -0.185 0.000 0.842 331 V CB 1.553 33.306 31.823 -0.115 0.000 0.996 331 V HN 0.888 nan 8.190 nan 0.000 0.426 332 Q N 2.805 122.662 119.800 0.095 0.000 2.535 332 Q HA 0.188 4.528 4.340 -0.000 0.000 0.228 332 Q C 0.371 176.486 176.000 0.192 0.000 1.062 332 Q CA -0.125 55.748 55.803 0.116 0.000 0.967 332 Q CB 0.545 29.356 28.738 0.122 0.000 1.273 332 Q HN 0.965 nan 8.270 nan 0.000 0.554 333 N N -0.915 117.855 118.700 0.118 0.000 2.263 333 N HA -0.096 4.644 4.740 -0.000 0.000 0.239 333 N C 0.678 176.111 175.510 -0.128 0.000 1.317 333 N CA 0.008 53.117 53.050 0.098 0.000 0.909 333 N CB 0.362 38.883 38.487 0.056 0.000 1.171 333 N HN 0.651 nan 8.380 nan 0.000 0.492 334 E N -0.915 119.103 120.200 -0.305 0.000 2.153 334 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 334 E C 1.661 178.106 176.600 -0.258 0.000 0.988 334 E CA 1.179 57.199 56.400 -0.633 0.000 0.811 334 E CB -0.352 29.187 29.700 -0.269 0.000 0.746 334 E HN 0.691 nan 8.360 nan 0.000 0.466 335 A N 0.964 123.710 122.820 -0.123 0.000 2.024 335 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 335 A C 1.573 179.105 177.584 -0.087 0.000 1.164 335 A CA 1.165 53.153 52.037 -0.082 0.000 0.643 335 A CB -0.198 18.778 19.000 -0.040 0.000 0.806 335 A HN 0.243 nan 8.150 nan 0.000 0.451 336 N N -0.556 118.105 118.700 -0.064 0.000 2.273 336 N HA 0.127 4.867 4.740 -0.000 0.000 0.231 336 N C -0.619 174.910 175.510 0.032 0.000 1.134 336 N CA 0.032 53.082 53.050 -0.001 0.000 0.856 336 N CB 0.459 39.002 38.487 0.094 0.000 1.068 336 N HN 0.319 nan 8.380 nan 0.000 0.510 337 K N 0.034 120.395 120.400 -0.065 0.000 3.016 337 K HA -0.238 4.082 4.320 -0.000 0.000 0.262 337 K C -0.788 176.064 176.600 0.419 0.000 1.043 337 K CA 0.292 56.650 56.287 0.119 0.000 0.761 337 K CB -2.088 30.373 32.500 -0.064 0.000 1.230 337 K HN 0.287 nan 8.250 nan 0.000 0.485 338 Y N -2.065 118.456 120.300 0.368 0.000 3.721 338 Y HA -0.342 4.208 4.550 -0.000 0.000 0.218 338 Y C 0.888 177.116 175.900 0.547 0.000 1.188 338 Y CA 1.271 59.580 58.100 0.347 0.000 1.607 338 Y CB -2.304 36.264 38.460 0.181 0.000 1.496 338 Y HN 0.525 nan 8.280 nan 0.000 0.626 339 Q N 0.805 120.974 119.800 0.614 0.000 2.304 339 Q HA 0.135 4.475 4.340 -0.000 0.000 0.315 339 Q C 0.540 176.660 176.000 0.199 0.000 1.075 339 Q CA 0.285 56.383 55.803 0.492 0.000 0.988 339 Q CB 0.385 29.361 28.738 0.397 0.000 1.146 339 Q HN 0.616 nan 8.270 nan 0.000 0.383 340 I N 2.027 122.554 120.570 -0.071 0.000 2.934 340 I HA 0.433 4.603 4.170 -0.000 0.000 0.315 340 I C -0.713 175.241 176.117 -0.272 0.000 0.997 340 I CA -0.159 60.867 61.300 -0.457 0.000 1.184 340 I CB 1.619 38.828 38.000 -1.319 0.000 1.400 340 I HN 0.626 nan 8.210 nan 0.000 0.549 341 S N 4.309 119.872 115.700 -0.229 0.000 2.570 341 S HA 0.594 5.064 4.470 -0.000 0.000 0.286 341 S C -1.415 173.156 174.600 -0.047 0.000 1.143 341 S CA -0.505 57.619 58.200 -0.126 0.000 0.921 341 S CB 1.053 64.201 63.200 -0.086 0.000 1.108 341 S HN 0.699 nan 8.310 nan 0.000 0.456 342 V N 2.584 122.469 119.914 -0.048 0.000 3.049 342 V HA 0.873 4.992 4.120 -0.000 0.000 0.309 342 V C -0.652 175.510 176.094 0.113 0.000 1.148 342 V CA -0.719 61.587 62.300 0.010 0.000 0.990 342 V CB 1.281 32.927 31.823 -0.296 0.000 1.039 342 V HN 1.114 nan 8.190 nan 0.000 0.430 343 N N 0.451 119.282 118.700 0.219 0.000 3.344 343 N HA 0.480 5.220 4.740 -0.000 0.000 0.296 343 N C -1.037 174.603 175.510 0.217 0.000 1.571 343 N CA -0.929 52.246 53.050 0.210 0.000 0.844 343 N CB 1.507 40.056 38.487 0.103 0.000 1.718 343 N HN 0.683 nan 8.380 nan 0.000 0.589 344 K N -0.087 120.393 120.400 0.132 0.000 3.653 344 K HA -0.276 4.044 4.320 -0.000 0.000 0.275 344 K C -1.305 175.313 176.600 0.030 0.000 0.962 344 K CA 0.369 56.696 56.287 0.067 0.000 0.773 344 K CB -1.644 30.855 32.500 -0.002 0.000 1.463 344 K HN 0.475 nan 8.250 nan 0.000 0.450 345 Y N 1.504 121.755 120.300 -0.083 0.000 2.397 345 Y HA 0.265 4.815 4.550 -0.000 0.000 0.335 345 Y C 0.275 176.072 175.900 -0.171 0.000 1.213 345 Y CA -0.087 57.858 58.100 -0.258 0.000 1.391 345 Y CB 0.809 39.141 38.460 -0.214 0.000 1.293 345 Y HN 0.315 nan 8.280 nan 0.000 0.557 346 R N 3.784 123.482 120.500 -1.337 0.000 2.725 346 R HA 0.530 4.870 4.340 -0.000 0.000 0.276 346 R C -1.493 174.166 176.300 -1.068 0.000 1.189 346 R CA 0.081 55.605 56.100 -0.960 0.000 1.083 346 R CB 0.746 30.762 30.300 -0.474 0.000 1.262 346 R HN 1.051 nan 8.270 nan 0.000 0.415 347 G N 0.082 108.349 108.800 -0.887 0.000 2.342 347 G HA2 0.230 4.190 3.960 -0.000 0.000 0.297 347 G HA3 0.230 4.190 3.960 -0.000 0.000 0.297 347 G C -0.370 174.441 174.900 -0.148 0.000 1.313 347 G CA 0.010 44.846 45.100 -0.439 0.000 0.830 347 G HN 0.401 nan 8.290 nan 0.000 0.506 348 T N -3.315 111.166 114.554 -0.120 0.000 3.231 348 T HA 0.577 4.927 4.350 -0.000 0.000 0.292 348 T C 1.224 175.840 174.700 -0.139 0.000 1.001 348 T CA 1.264 63.312 62.100 -0.087 0.000 0.920 348 T CB 0.881 69.664 68.868 -0.141 0.000 1.140 348 T HN 1.432 nan 8.240 nan 0.000 0.525 349 A N 0.848 123.617 122.820 -0.084 0.000 2.229 349 A HA 0.793 5.113 4.320 -0.000 0.000 0.211 349 A C 1.290 179.076 177.584 0.337 0.000 1.193 349 A CA 0.183 52.120 52.037 -0.166 0.000 0.879 349 A CB -0.049 18.600 19.000 -0.584 0.000 0.911 349 A HN 1.584 nan 8.150 nan 0.000 0.492 350 G N -0.093 108.952 108.800 0.410 0.000 3.233 350 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 350 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 350 G C -0.405 174.604 174.900 0.182 0.000 1.153 350 G CA -0.175 45.119 45.100 0.323 0.000 0.853 350 G HN 0.456 nan 8.290 nan 0.000 0.582 351 N N 1.387 119.821 118.700 -0.444 0.000 3.059 351 N HA 0.293 5.033 4.740 -0.000 0.000 0.321 351 N C 1.959 177.376 175.510 -0.154 0.000 1.224 351 N CA 0.603 53.229 53.050 -0.707 0.000 1.197 351 N CB -0.145 37.668 38.487 -1.123 0.000 1.453 351 N HN 0.880 nan 8.380 nan 0.000 0.544 352 A N 1.904 124.689 122.820 -0.058 0.000 1.859 352 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 352 A C 2.031 179.577 177.584 -0.064 0.000 1.198 352 A CA 1.084 52.975 52.037 -0.244 0.000 0.629 352 A CB -0.539 17.893 19.000 -0.946 0.000 0.830 352 A HN 0.591 nan 8.150 nan 0.000 0.446 353 L N -1.642 119.583 121.223 0.003 0.000 2.043 353 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 353 L C 2.865 179.761 176.870 0.043 0.000 1.075 353 L CA 1.962 56.837 54.840 0.057 0.000 0.752 353 L CB -0.578 41.383 42.059 -0.162 0.000 0.891 353 L HN 0.461 nan 8.230 nan 0.000 0.432 354 M N -1.266 118.374 119.600 0.065 0.000 2.429 354 M HA -0.051 4.429 4.480 -0.000 0.000 0.265 354 M C 1.130 177.424 176.300 -0.011 0.000 1.120 354 M CA 1.102 56.424 55.300 0.037 0.000 1.173 354 M CB -0.013 32.648 32.600 0.102 0.000 1.343 354 M HN 0.113 nan 8.290 nan 0.000 0.464 355 D N 0.082 120.460 120.400 -0.037 0.000 2.379 355 D HA 0.257 4.897 4.640 -0.000 0.000 0.208 355 D C 0.945 177.215 176.300 -0.049 0.000 1.065 355 D CA 0.635 54.607 54.000 -0.045 0.000 0.848 355 D CB 0.431 41.197 40.800 -0.056 0.000 0.949 355 D HN 0.401 nan 8.370 nan 0.000 0.509 356 G N 1.117 109.885 108.800 -0.053 0.000 2.782 356 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.228 356 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.228 356 G C 0.083 174.954 174.900 -0.049 0.000 1.372 356 G CA -0.524 44.541 45.100 -0.059 0.000 0.862 356 G HN 0.465 nan 8.290 nan 0.000 0.547 357 A N 0.137 122.936 122.820 -0.036 0.000 2.553 357 A HA 0.528 4.847 4.320 -0.000 0.000 0.258 357 A C 1.943 179.526 177.584 -0.001 0.000 1.069 357 A CA 1.527 53.556 52.037 -0.013 0.000 0.767 357 A CB -0.124 18.877 19.000 0.001 0.000 0.997 357 A HN 2.469 nan 8.150 nan 0.000 0.512 358 S N 2.251 117.959 115.700 0.014 0.000 2.383 358 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 358 S C 1.331 175.948 174.600 0.029 0.000 1.030 358 S CA 1.376 59.592 58.200 0.027 0.000 1.002 358 S CB -0.271 62.962 63.200 0.055 0.000 0.829 358 S HN 0.879 nan 8.310 nan 0.000 0.467 359 Q N 1.588 121.409 119.800 0.035 0.000 2.414 359 Q HA 0.451 4.791 4.340 -0.000 0.000 0.286 359 Q C -0.186 175.829 176.000 0.024 0.000 0.941 359 Q CA -0.062 55.760 55.803 0.033 0.000 0.951 359 Q CB -0.615 28.148 28.738 0.042 0.000 1.188 359 Q HN 0.581 nan 8.270 nan 0.000 0.418 360 L N 0.210 121.442 121.223 0.015 0.000 2.341 360 L HA 0.656 4.996 4.340 -0.000 0.000 0.254 360 L C -0.473 176.399 176.870 0.003 0.000 1.040 360 L CA -1.067 53.778 54.840 0.008 0.000 0.837 360 L CB 2.191 44.250 42.059 -0.000 0.000 1.425 360 L HN 0.131 nan 8.230 nan 0.000 0.414 361 M N 0.257 119.857 119.600 0.000 0.000 2.501 361 M HA 0.457 4.937 4.480 -0.000 0.000 0.293 361 M C 0.429 176.725 176.300 -0.007 0.000 1.192 361 M CA -0.327 54.972 55.300 -0.002 0.000 0.886 361 M CB 1.511 34.113 32.600 0.002 0.000 1.710 361 M HN 0.783 nan 8.290 nan 0.000 0.457 362 G N 1.791 110.585 108.800 -0.010 0.000 2.582 362 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.300 362 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.300 362 G C 0.683 175.569 174.900 -0.023 0.000 1.300 362 G CA 0.940 46.031 45.100 -0.014 0.000 0.959 362 G HN 0.953 nan 8.290 nan 0.000 0.548 363 E N -0.265 119.921 120.200 -0.024 0.000 2.253 363 E HA -0.268 4.082 4.350 -0.000 0.000 0.202 363 E C 2.286 178.860 176.600 -0.043 0.000 1.014 363 E CA 1.679 58.057 56.400 -0.036 0.000 0.823 363 E CB -0.161 29.522 29.700 -0.028 0.000 0.736 363 E HN 0.462 nan 8.360 nan 0.000 0.478 364 N N 0.311 118.996 118.700 -0.024 0.000 2.080 364 N HA -0.181 4.558 4.740 -0.000 0.000 0.189 364 N C 1.875 177.362 175.510 -0.038 0.000 1.036 364 N CA 1.165 54.203 53.050 -0.020 0.000 0.846 364 N CB -0.428 38.059 38.487 -0.001 0.000 1.015 364 N HN 0.236 nan 8.380 nan 0.000 0.423 365 R N 0.659 121.140 120.500 -0.033 0.000 2.070 365 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 365 R C 2.195 178.457 176.300 -0.064 0.000 1.138 365 R CA 2.062 58.138 56.100 -0.040 0.000 0.936 365 R CB -0.909 29.375 30.300 -0.028 0.000 0.839 365 R HN 0.249 nan 8.270 nan 0.000 0.429 366 T N 0.605 115.121 114.554 -0.063 0.000 2.822 366 T HA -0.193 4.157 4.350 -0.000 0.000 0.270 366 T C 1.843 176.475 174.700 -0.114 0.000 1.064 366 T CA 1.817 63.870 62.100 -0.079 0.000 1.131 366 T CB -0.357 68.472 68.868 -0.065 0.000 0.858 366 T HN 0.551 nan 8.240 nan 0.000 0.483 367 M N 0.827 120.350 119.600 -0.128 0.000 2.618 367 M HA 0.207 4.687 4.480 -0.000 0.000 0.240 367 M C 1.399 177.579 176.300 -0.200 0.000 1.123 367 M CA 1.123 56.312 55.300 -0.185 0.000 1.060 367 M CB -0.354 32.111 32.600 -0.224 0.000 1.535 367 M HN 0.245 nan 8.290 nan 0.000 0.507 368 T N -1.964 112.487 114.554 -0.172 0.000 3.092 368 T HA 0.421 4.771 4.350 -0.000 0.000 0.258 368 T C 0.476 174.988 174.700 -0.314 0.000 1.031 368 T CA -0.447 61.527 62.100 -0.210 0.000 0.925 368 T CB -0.275 68.520 68.868 -0.123 0.000 1.036 368 T HN 0.376 nan 8.240 nan 0.000 0.544 369 I N 2.718 123.146 120.570 -0.237 0.000 2.556 369 I HA 0.100 4.270 4.170 -0.000 0.000 0.284 369 I C 1.516 177.467 176.117 -0.277 0.000 1.114 369 I CA -0.302 60.879 61.300 -0.197 0.000 1.418 369 I CB 0.657 38.585 38.000 -0.121 0.000 1.394 369 I HN 0.284 nan 8.210 nan 0.000 0.552 370 H N 3.479 122.532 119.070 -0.029 0.000 2.562 370 H HA 0.052 4.608 4.556 -0.000 0.000 0.267 370 H C 0.558 175.807 175.328 -0.131 0.000 0.959 370 H CA 0.076 56.105 56.048 -0.032 0.000 1.204 370 H CB 0.073 29.854 29.762 0.033 0.000 1.430 370 H HN 0.508 nan 8.280 nan 0.000 0.545 371 N N 0.617 119.286 118.700 -0.051 0.000 2.452 371 N HA 0.034 4.774 4.740 -0.000 0.000 0.266 371 N C 1.195 176.623 175.510 -0.137 0.000 1.209 371 N CA 1.293 54.272 53.050 -0.118 0.000 0.929 371 N CB 0.345 38.782 38.487 -0.082 0.000 1.063 371 N HN 0.518 nan 8.380 nan 0.000 0.472 372 G N 2.568 111.262 108.800 -0.176 0.000 2.195 372 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.246 372 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.246 372 G C 0.171 174.879 174.900 -0.319 0.000 0.984 372 G CA 0.186 45.161 45.100 -0.209 0.000 0.633 372 G HN 0.511 nan 8.290 nan 0.000 0.525 373 M N 0.135 119.604 119.600 -0.218 0.000 2.202 373 M HA 0.649 5.129 4.480 -0.000 0.000 0.316 373 M C 0.564 176.840 176.300 -0.040 0.000 1.138 373 M CA -0.882 54.310 55.300 -0.179 0.000 1.151 373 M CB -0.267 32.346 32.600 0.022 0.000 1.422 373 M HN 0.004 nan 8.290 nan 0.000 0.471 374 F N -0.046 120.073 119.950 0.282 0.000 2.403 374 F HA 0.434 4.960 4.527 -0.000 0.000 0.326 374 F C 0.078 176.100 175.800 0.371 0.000 1.081 374 F CA -0.855 57.368 58.000 0.372 0.000 1.041 374 F CB 0.412 39.567 39.000 0.258 0.000 1.234 374 F HN 0.312 nan 8.300 nan 0.000 0.503 375 F N 0.942 121.152 119.950 0.434 0.000 2.429 375 F HA 0.450 4.977 4.527 -0.000 0.000 0.348 375 F C 0.067 176.056 175.800 0.314 0.000 1.109 375 F CA 0.442 58.444 58.000 0.004 0.000 1.232 375 F CB 0.483 39.377 39.000 -0.176 0.000 1.157 375 F HN 0.292 nan 8.300 nan 0.000 0.564 376 S N 2.243 117.749 115.700 -0.324 0.000 2.548 376 S HA 0.547 5.017 4.470 -0.000 0.000 0.276 376 S C -0.710 173.825 174.600 -0.107 0.000 1.129 376 S CA -0.848 57.390 58.200 0.064 0.000 0.931 376 S CB 1.854 65.153 63.200 0.164 0.000 1.068 376 S HN 0.750 nan 8.310 nan 0.000 0.480 377 T N -0.541 114.097 114.554 0.140 0.000 2.930 377 T HA 0.479 4.829 4.350 -0.000 0.000 0.290 377 T C 0.810 175.578 174.700 0.113 0.000 1.052 377 T CA -0.902 61.252 62.100 0.091 0.000 1.017 377 T CB 0.497 69.472 68.868 0.178 0.000 1.137 377 T HN 0.664 nan 8.240 nan 0.000 0.511 378 Y N 0.486 120.844 120.300 0.098 0.000 2.556 378 Y HA 0.022 4.572 4.550 -0.000 0.000 0.290 378 Y C 1.245 177.183 175.900 0.064 0.000 1.149 378 Y CA 1.116 59.250 58.100 0.056 0.000 1.329 378 Y CB -0.691 37.804 38.460 0.058 0.000 0.975 378 Y HN 0.658 nan 8.280 nan 0.000 0.561 379 D N -0.136 120.174 120.400 -0.149 0.000 2.424 379 D HA 0.159 4.799 4.640 -0.000 0.000 0.220 379 D C -0.154 176.133 176.300 -0.021 0.000 1.150 379 D CA -0.237 53.711 54.000 -0.086 0.000 0.831 379 D CB 0.050 40.734 40.800 -0.194 0.000 0.981 379 D HN 0.259 nan 8.370 nan 0.000 0.500 380 R N 1.073 121.589 120.500 0.027 0.000 3.039 380 R HA 0.135 4.475 4.340 -0.000 0.000 0.264 380 R C -1.666 174.643 176.300 0.016 0.000 1.708 380 R CA -0.385 55.698 56.100 -0.029 0.000 1.134 380 R CB 0.145 30.394 30.300 -0.084 0.000 1.386 380 R HN -0.160 nan 8.270 nan 0.000 0.477 381 D N 1.890 122.286 120.400 -0.006 0.000 2.382 381 D HA 0.085 4.725 4.640 -0.000 0.000 0.259 381 D C -0.492 175.827 176.300 0.031 0.000 1.224 381 D CA 0.560 54.577 54.000 0.029 0.000 0.894 381 D CB 0.731 41.545 40.800 0.024 0.000 1.127 381 D HN 0.475 nan 8.370 nan 0.000 0.487 382 N N 2.958 121.720 118.700 0.105 0.000 2.301 382 N HA 0.025 4.765 4.740 -0.000 0.000 0.247 382 N C -0.700 174.965 175.510 0.258 0.000 1.347 382 N CA -0.328 52.812 53.050 0.151 0.000 0.844 382 N CB 0.636 39.232 38.487 0.181 0.000 1.332 382 N HN 0.528 nan 8.380 nan 0.000 0.494 383 D N -1.519 119.000 120.400 0.197 0.000 2.447 383 D HA 0.258 4.898 4.640 -0.000 0.000 0.265 383 D C 1.600 177.982 176.300 0.138 0.000 1.250 383 D CA -0.417 53.697 54.000 0.191 0.000 1.046 383 D CB 0.257 41.155 40.800 0.164 0.000 1.095 383 D HN -0.078 nan 8.370 nan 0.000 0.555 384 G N -1.583 107.230 108.800 0.022 0.000 2.534 384 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.217 384 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.217 384 G C -0.117 174.679 174.900 -0.173 0.000 1.128 384 G CA -0.479 44.547 45.100 -0.123 0.000 0.784 384 G HN 0.482 nan 8.290 nan 0.000 0.542 385 W N 1.188 122.508 121.300 0.034 0.000 2.497 385 W HA 0.431 5.091 4.660 -0.000 0.000 0.354 385 W C 0.933 177.464 176.519 0.020 0.000 1.111 385 W CA -0.964 56.391 57.345 0.016 0.000 1.510 385 W CB 0.470 29.930 29.460 0.000 0.000 1.466 385 W HN -0.078 nan 8.180 nan 0.000 0.409 386 L N 2.959 124.331 121.223 0.249 0.000 2.610 386 L HA -0.032 4.308 4.340 -0.000 0.000 0.232 386 L C 1.873 178.837 176.870 0.157 0.000 1.149 386 L CA 0.047 54.983 54.840 0.159 0.000 0.872 386 L CB -1.472 40.650 42.059 0.105 0.000 0.992 386 L HN 0.375 nan 8.230 nan 0.000 0.447 387 T N -3.489 111.197 114.554 0.219 0.000 2.625 387 T HA -0.077 4.272 4.350 -0.000 0.000 0.357 387 T C 0.978 175.716 174.700 0.063 0.000 1.053 387 T CA 0.143 62.316 62.100 0.122 0.000 1.037 387 T CB 1.086 69.994 68.868 0.067 0.000 1.123 387 T HN 0.046 nan 8.240 nan 0.000 0.520 388 S N -0.872 114.839 115.700 0.018 0.000 2.846 388 S HA 0.153 4.623 4.470 -0.000 0.000 0.249 388 S C -0.179 174.406 174.600 -0.024 0.000 1.028 388 S CA -0.533 57.669 58.200 0.003 0.000 1.043 388 S CB -0.331 62.871 63.200 0.003 0.000 0.990 388 S HN 0.765 nan 8.310 nan 0.000 0.564 389 D N 2.785 123.154 120.400 -0.052 0.000 2.468 389 D HA 0.271 4.911 4.640 -0.000 0.000 0.218 389 D C -2.125 174.124 176.300 -0.085 0.000 1.155 389 D CA -1.814 52.136 54.000 -0.083 0.000 0.924 389 D CB 1.440 42.157 40.800 -0.139 0.000 1.029 389 D HN 0.138 nan 8.370 nan 0.000 0.515 390 P HA -0.067 nan 4.420 nan 0.000 0.247 390 P C 0.763 178.021 177.300 -0.071 0.000 1.215 390 P CA 0.391 63.461 63.100 -0.050 0.000 0.752 390 P CB 0.115 31.796 31.700 -0.031 0.000 0.927 391 R N -0.587 119.854 120.500 -0.099 0.000 2.509 391 R HA 0.152 4.491 4.340 -0.000 0.000 0.297 391 R C 1.250 177.454 176.300 -0.160 0.000 0.951 391 R CA 0.249 56.282 56.100 -0.112 0.000 1.103 391 R CB 0.290 30.536 30.300 -0.090 0.000 1.283 391 R HN -0.082 nan 8.270 nan 0.000 0.534 392 K N 0.460 120.734 120.400 -0.210 0.000 2.374 392 K HA 0.165 4.485 4.320 -0.000 0.000 0.196 392 K C 0.014 176.471 176.600 -0.238 0.000 1.023 392 K CA 0.252 56.318 56.287 -0.367 0.000 1.103 392 K CB 0.332 32.471 32.500 -0.603 0.000 0.848 392 K HN 0.043 nan 8.250 nan 0.000 0.528 393 Q N 0.265 119.998 119.800 -0.112 0.000 2.283 393 Q HA -0.080 4.260 4.340 -0.000 0.000 0.301 393 Q C 0.618 176.585 176.000 -0.056 0.000 1.063 393 Q CA -0.068 55.711 55.803 -0.040 0.000 0.952 393 Q CB 0.705 29.414 28.738 -0.050 0.000 1.166 393 Q HN 0.289 nan 8.270 nan 0.000 0.381 394 c N 1.336 119.906 118.600 -0.050 0.000 2.446 394 c HA -0.064 4.506 4.570 -0.000 0.000 0.277 394 c C 1.518 175.331 174.090 -0.463 0.000 1.275 394 c CA 0.433 56.630 56.329 -0.220 0.000 1.727 394 c CB -0.114 42.197 42.510 -0.331 0.000 2.010 394 c HN 0.748 nan 8.230 nan 0.000 0.486 395 S N 1.406 116.850 115.700 -0.426 0.000 2.520 395 S HA 0.449 4.919 4.470 -0.000 0.000 0.324 395 S C -0.180 174.404 174.600 -0.026 0.000 1.069 395 S CA -0.641 57.411 58.200 -0.247 0.000 1.121 395 S CB -0.074 63.027 63.200 -0.165 0.000 0.971 395 S HN 0.545 nan 8.310 nan 0.000 0.463 396 K N 2.482 122.858 120.400 -0.039 0.000 2.380 396 K HA 0.506 4.826 4.320 -0.000 0.000 0.243 396 K C -0.337 176.202 176.600 -0.102 0.000 1.071 396 K CA -1.020 55.202 56.287 -0.109 0.000 0.942 396 K CB -0.067 32.160 32.500 -0.454 0.000 1.324 396 K HN 0.433 nan 8.250 nan 0.000 0.517 397 E N 1.550 121.651 120.200 -0.164 0.000 3.197 397 E HA -0.195 4.155 4.350 -0.000 0.000 0.251 397 E C -0.582 175.888 176.600 -0.217 0.000 0.912 397 E CA 1.140 57.373 56.400 -0.278 0.000 0.960 397 E CB -0.717 29.062 29.700 0.132 0.000 0.897 397 E HN 0.628 nan 8.360 nan 0.000 0.550 398 D N 1.628 121.670 120.400 -0.597 0.000 3.077 398 D HA -0.148 4.492 4.640 -0.000 0.000 0.212 398 D C 0.220 176.541 176.300 0.035 0.000 1.125 398 D CA 1.412 55.298 54.000 -0.189 0.000 0.970 398 D CB -1.219 39.517 40.800 -0.105 0.000 1.110 398 D HN 0.562 nan 8.370 nan 0.000 0.419 399 G N -0.432 108.427 108.800 0.100 0.000 2.537 399 G HA2 0.557 4.517 3.960 -0.000 0.000 0.273 399 G HA3 0.557 4.517 3.960 -0.000 0.000 0.273 399 G C 0.650 175.740 174.900 0.317 0.000 1.189 399 G CA 0.139 45.368 45.100 0.216 0.000 0.881 399 G HN 0.223 nan 8.290 nan 0.000 0.535 400 G N -1.150 107.835 108.800 0.307 0.000 2.504 400 G HA2 0.534 4.494 3.960 -0.000 0.000 0.288 400 G HA3 0.534 4.494 3.960 -0.000 0.000 0.288 400 G C 0.387 175.329 174.900 0.069 0.000 1.182 400 G CA 0.049 45.329 45.100 0.301 0.000 0.894 400 G HN 0.825 nan 8.290 nan 0.000 0.521 401 G N -0.529 107.969 108.800 -0.503 0.000 2.364 401 G HA2 0.466 4.426 3.960 -0.000 0.000 0.267 401 G HA3 0.466 4.426 3.960 -0.000 0.000 0.267 401 G C -0.702 173.470 174.900 -1.212 0.000 1.233 401 G CA -0.416 43.931 45.100 -1.256 0.000 0.885 401 G HN 0.560 nan 8.290 nan 0.000 0.490 402 W N 3.149 123.466 121.300 -1.638 0.000 3.005 402 W HA 0.333 4.993 4.660 -0.000 0.000 0.343 402 W C -1.269 174.619 176.519 -1.052 0.000 1.243 402 W CA -1.353 55.189 57.345 -1.338 0.000 1.186 402 W CB 1.238 29.978 29.460 -1.200 0.000 1.453 402 W HN 0.434 nan 8.180 nan 0.000 0.575 403 W N 4.387 124.936 121.300 -1.252 0.000 1.518 403 W HA 0.161 4.821 4.660 -0.000 0.000 0.426 403 W C -0.807 175.595 176.519 -0.195 0.000 0.675 403 W CA -0.322 56.683 57.345 -0.567 0.000 1.936 403 W CB -0.984 28.143 29.460 -0.556 0.000 1.749 403 W HN 0.085 nan 8.180 nan 0.000 0.247 404 Y N 1.502 121.894 120.300 0.152 0.000 2.397 404 Y HA -0.060 4.490 4.550 -0.000 0.000 0.335 404 Y C 1.383 177.348 175.900 0.109 0.000 1.213 404 Y CA 0.835 59.102 58.100 0.278 0.000 1.391 404 Y CB 0.560 39.158 38.460 0.231 0.000 1.293 404 Y HN 0.195 nan 8.280 nan 0.000 0.557 405 N N 1.335 120.139 118.700 0.173 0.000 2.336 405 N HA 0.259 4.999 4.740 -0.000 0.000 0.191 405 N C -0.508 174.915 175.510 -0.145 0.000 1.266 405 N CA 0.191 53.214 53.050 -0.045 0.000 1.082 405 N CB 0.563 38.941 38.487 -0.181 0.000 1.349 405 N HN 0.627 nan 8.380 nan 0.000 0.442 406 R N -0.275 120.071 120.500 -0.255 0.000 2.638 406 R HA 0.411 4.751 4.340 -0.000 0.000 0.261 406 R C -0.408 175.820 176.300 -0.120 0.000 1.515 406 R CA -0.289 55.540 56.100 -0.452 0.000 1.623 406 R CB 0.156 29.811 30.300 -1.075 0.000 1.347 406 R HN 0.304 nan 8.270 nan 0.000 0.705 407 c N -0.475 118.124 118.600 -0.001 0.000 2.553 407 c HA 0.275 4.845 4.570 -0.000 0.000 0.447 407 c C 0.519 174.750 174.090 0.234 0.000 1.351 407 c CA 0.217 56.615 56.329 0.114 0.000 2.354 407 c CB 0.300 42.928 42.510 0.198 0.000 2.905 407 c HN 0.714 nan 8.230 nan 0.000 0.554 408 H N -2.336 116.837 119.070 0.170 0.000 3.014 408 H HA 0.564 5.120 4.556 -0.000 0.000 0.337 408 H C -0.278 175.137 175.328 0.146 0.000 1.320 408 H CA 0.161 56.345 56.048 0.228 0.000 1.128 408 H CB 1.380 31.421 29.762 0.464 0.000 1.862 408 H HN -0.066 nan 8.280 nan 0.000 0.536 409 A N 0.924 124.077 122.820 0.555 0.000 2.138 409 A HA 0.705 5.024 4.320 -0.000 0.000 0.203 409 A C 0.512 178.155 177.584 0.099 0.000 1.286 409 A CA 0.622 52.802 52.037 0.239 0.000 0.929 409 A CB 0.363 19.413 19.000 0.083 0.000 0.975 409 A HN 1.085 nan 8.150 nan 0.000 0.480 410 A N -0.298 122.577 122.820 0.090 0.000 2.594 410 A HA 0.653 4.973 4.320 -0.000 0.000 0.295 410 A C -1.546 175.614 177.584 -0.707 0.000 1.071 410 A CA -0.445 51.354 52.037 -0.397 0.000 0.685 410 A CB 1.008 19.475 19.000 -0.889 0.000 1.285 410 A HN 0.180 nan 8.150 nan 0.000 0.405 411 N N 1.473 119.719 118.700 -0.756 0.000 2.751 411 N HA 0.359 5.099 4.740 -0.000 0.000 0.238 411 N C -2.690 172.348 175.510 -0.788 0.000 1.351 411 N CA -1.444 50.908 53.050 -1.162 0.000 0.751 411 N CB 1.669 39.662 38.487 -0.823 0.000 1.342 411 N HN 0.105 nan 8.380 nan 0.000 0.540 412 P HA -0.014 nan 4.420 nan 0.000 0.222 412 P C 0.115 177.238 177.300 -0.295 0.000 1.142 412 P CA 1.022 63.892 63.100 -0.384 0.000 0.788 412 P CB 0.281 31.838 31.700 -0.237 0.000 0.767 413 N N -1.186 117.324 118.700 -0.318 0.000 2.251 413 N HA 0.112 4.852 4.740 -0.000 0.000 0.217 413 N C 1.038 176.552 175.510 0.006 0.000 1.124 413 N CA 0.134 53.151 53.050 -0.055 0.000 0.843 413 N CB 0.035 38.651 38.487 0.215 0.000 1.024 413 N HN 0.069 nan 8.380 nan 0.000 0.501 414 G N 0.208 108.944 108.800 -0.108 0.000 2.583 414 G HA2 0.118 4.078 3.960 -0.000 0.000 0.275 414 G HA3 0.118 4.078 3.960 -0.000 0.000 0.275 414 G C 0.321 175.242 174.900 0.035 0.000 1.342 414 G CA -0.469 44.621 45.100 -0.018 0.000 1.030 414 G HN 0.086 nan 8.290 nan 0.000 0.520 415 R N -0.945 119.574 120.500 0.033 0.000 2.438 415 R HA 0.042 4.382 4.340 -0.000 0.000 0.287 415 R C -1.008 175.250 176.300 -0.070 0.000 1.077 415 R CA -0.340 55.735 56.100 -0.041 0.000 1.034 415 R CB 0.828 30.999 30.300 -0.215 0.000 0.993 415 R HN 0.516 nan 8.270 nan 0.000 0.459 416 Y N 3.512 123.733 120.300 -0.132 0.000 2.568 416 Y HA 0.052 4.602 4.550 -0.000 0.000 0.338 416 Y C -0.601 175.253 175.900 -0.076 0.000 1.245 416 Y CA -0.146 57.926 58.100 -0.047 0.000 1.667 416 Y CB -0.344 38.138 38.460 0.037 0.000 1.568 416 Y HN 0.375 nan 8.280 nan 0.000 0.471 417 Y N 3.759 123.869 120.300 -0.317 0.000 2.402 417 Y HA -0.045 4.505 4.550 -0.000 0.000 0.333 417 Y C 0.420 176.095 175.900 -0.374 0.000 1.076 417 Y CA -0.361 57.556 58.100 -0.305 0.000 1.299 417 Y CB 0.285 38.441 38.460 -0.506 0.000 1.197 417 Y HN 0.542 nan 8.280 nan 0.000 0.517 418 W N 4.060 125.233 121.300 -0.212 0.000 2.216 418 W HA 0.348 5.008 4.660 -0.000 0.000 0.326 418 W C 0.759 176.708 176.519 -0.949 0.000 1.319 418 W CA 0.954 58.039 57.345 -0.433 0.000 1.213 418 W CB 0.970 30.357 29.460 -0.122 0.000 1.171 418 W HN 0.825 nan 8.180 nan 0.000 0.557 419 G N 2.608 109.828 108.800 -2.633 0.000 2.234 419 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.235 419 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.235 419 G C 0.823 174.666 174.900 -1.763 0.000 0.997 419 G CA 0.678 44.702 45.100 -1.793 0.000 0.623 419 G HN 1.811 nan 8.290 nan 0.000 0.514 420 G N -0.385 107.292 108.800 -1.871 0.000 4.240 420 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.254 420 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.254 420 G C 0.215 174.579 174.900 -0.893 0.000 1.712 420 G CA 0.810 45.072 45.100 -1.397 0.000 1.374 420 G HN 1.319 nan 8.290 nan 0.000 0.631 421 Q N 1.042 120.578 119.800 -0.440 0.000 2.373 421 Q HA 0.615 4.955 4.340 -0.000 0.000 0.255 421 Q C -0.378 175.624 176.000 0.003 0.000 0.980 421 Q CA 0.319 56.074 55.803 -0.080 0.000 0.882 421 Q CB 0.911 29.665 28.738 0.027 0.000 1.249 421 Q HN 0.886 nan 8.270 nan 0.000 0.438 422 Y N -2.318 117.886 120.300 -0.160 0.000 2.609 422 Y HA 0.747 5.297 4.550 -0.000 0.000 0.336 422 Y C -0.814 175.084 175.900 -0.003 0.000 1.129 422 Y CA -1.301 56.688 58.100 -0.185 0.000 1.040 422 Y CB 0.670 38.783 38.460 -0.579 0.000 1.310 422 Y HN 0.615 nan 8.280 nan 0.000 0.460 423 T N -2.018 112.468 114.554 -0.114 0.000 2.883 423 T HA 0.245 4.595 4.350 -0.000 0.000 0.284 423 T C 0.586 175.184 174.700 -0.168 0.000 1.041 423 T CA -0.388 61.533 62.100 -0.298 0.000 1.007 423 T CB 1.156 69.826 68.868 -0.330 0.000 1.220 423 T HN 1.179 nan 8.240 nan 0.000 0.552 424 W N 1.625 122.651 121.300 -0.456 0.000 2.374 424 W HA -0.064 4.596 4.660 -0.000 0.000 0.288 424 W C 0.336 176.876 176.519 0.034 0.000 1.218 424 W CA 1.615 58.877 57.345 -0.139 0.000 1.245 424 W CB -0.773 28.519 29.460 -0.280 0.000 1.126 424 W HN 0.744 nan 8.180 nan 0.000 0.545 425 D N 0.446 120.011 120.400 -1.392 0.000 2.325 425 D HA -0.010 4.630 4.640 -0.000 0.000 0.234 425 D C 1.563 177.576 176.300 -0.478 0.000 1.122 425 D CA 0.218 53.431 54.000 -1.312 0.000 0.850 425 D CB -0.502 39.321 40.800 -1.628 0.000 0.921 425 D HN 0.305 nan 8.370 nan 0.000 0.513 426 M N -0.147 119.340 119.600 -0.189 0.000 2.470 426 M HA 0.248 4.728 4.480 -0.000 0.000 0.262 426 M C 0.929 177.345 176.300 0.193 0.000 1.211 426 M CA -0.135 55.182 55.300 0.029 0.000 1.125 426 M CB 0.821 33.503 32.600 0.137 0.000 1.480 426 M HN -0.032 nan 8.290 nan 0.000 0.541 427 A N 1.496 124.486 122.820 0.283 0.000 2.450 427 A HA 0.105 4.425 4.320 -0.000 0.000 0.255 427 A C 1.193 178.882 177.584 0.175 0.000 1.096 427 A CA -0.054 52.205 52.037 0.370 0.000 0.778 427 A CB 0.287 19.596 19.000 0.515 0.000 1.031 427 A HN 0.413 nan 8.150 nan 0.000 0.494 428 K N 0.790 121.218 120.400 0.047 0.000 2.127 428 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 428 K C 0.341 176.767 176.600 -0.291 0.000 1.047 428 K CA 1.937 58.106 56.287 -0.197 0.000 0.927 428 K CB -0.139 32.118 32.500 -0.405 0.000 0.716 428 K HN 0.888 nan 8.250 nan 0.000 0.450 429 H N -1.842 117.324 119.070 0.160 0.000 2.581 429 H HA 0.176 4.732 4.556 -0.000 0.000 0.275 429 H C 0.698 176.166 175.328 0.234 0.000 1.126 429 H CA 0.486 56.626 56.048 0.155 0.000 1.097 429 H CB 1.063 30.891 29.762 0.110 0.000 1.626 429 H HN 0.463 nan 8.280 nan 0.000 0.565 430 G N 2.482 111.512 108.800 0.384 0.000 2.225 430 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.267 430 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.267 430 G C 0.622 175.863 174.900 0.568 0.000 1.024 430 G CA 1.006 46.424 45.100 0.529 0.000 0.784 430 G HN 0.591 nan 8.290 nan 0.000 0.507 431 T N -3.562 111.279 114.554 0.479 0.000 2.942 431 T HA 0.559 4.909 4.350 -0.000 0.000 0.289 431 T C 0.059 174.845 174.700 0.145 0.000 1.044 431 T CA -0.036 62.282 62.100 0.363 0.000 1.023 431 T CB 2.122 71.145 68.868 0.258 0.000 1.123 431 T HN -0.052 nan 8.240 nan 0.000 0.512 432 D N 1.791 122.073 120.400 -0.196 0.000 2.941 432 D HA 0.116 4.756 4.640 -0.000 0.000 0.236 432 D C 0.034 176.322 176.300 -0.018 0.000 1.147 432 D CA -0.388 53.284 54.000 -0.547 0.000 0.975 432 D CB -0.798 39.647 40.800 -0.592 0.000 1.162 432 D HN 0.595 nan 8.370 nan 0.000 0.444 433 D N -0.607 119.873 120.400 0.134 0.000 2.414 433 D HA 0.530 5.170 4.640 -0.000 0.000 0.251 433 D C 0.888 177.244 176.300 0.093 0.000 1.252 433 D CA -0.285 53.801 54.000 0.143 0.000 0.999 433 D CB 0.244 41.172 40.800 0.213 0.000 1.093 433 D HN 0.229 nan 8.370 nan 0.000 0.515 434 G N -2.307 106.524 108.800 0.051 0.000 2.587 434 G HA2 0.037 3.997 3.960 -0.000 0.000 0.686 434 G HA3 0.037 3.997 3.960 -0.000 0.000 0.686 434 G C -0.627 174.226 174.900 -0.078 0.000 1.236 434 G CA -0.505 44.590 45.100 -0.009 0.000 0.820 434 G HN 0.808 nan 8.290 nan 0.000 0.645 435 V N 1.006 120.876 119.914 -0.073 0.000 2.399 435 V HA 0.308 4.427 4.120 -0.000 0.000 0.245 435 V C 1.051 177.152 176.094 0.012 0.000 1.089 435 V CA 0.022 62.281 62.300 -0.068 0.000 1.196 435 V CB -0.190 31.603 31.823 -0.050 0.000 1.221 435 V HN 0.750 nan 8.190 nan 0.000 0.482 436 V N 3.727 123.626 119.914 -0.024 0.000 2.881 436 V HA 0.559 4.679 4.120 -0.000 0.000 0.316 436 V C -0.334 175.860 176.094 0.167 0.000 1.070 436 V CA -0.745 61.601 62.300 0.077 0.000 0.976 436 V CB 2.661 34.465 31.823 -0.033 0.000 1.038 436 V HN 0.899 nan 8.190 nan 0.000 0.446 437 W N 4.662 126.010 121.300 0.081 0.000 2.113 437 W HA 0.295 4.954 4.660 -0.000 0.000 0.290 437 W C 0.171 176.795 176.519 0.176 0.000 1.033 437 W CA -0.613 56.799 57.345 0.112 0.000 1.156 437 W CB 1.437 30.983 29.460 0.143 0.000 1.109 437 W HN 0.624 nan 8.180 nan 0.000 0.290 438 M N 1.515 121.181 119.600 0.110 0.000 2.195 438 M HA -0.257 4.223 4.480 -0.000 0.000 0.260 438 M C 1.623 178.027 176.300 0.173 0.000 1.066 438 M CA 1.838 57.217 55.300 0.132 0.000 1.089 438 M CB -0.248 32.400 32.600 0.079 0.000 1.377 438 M HN 0.251 nan 8.290 nan 0.000 0.411 439 N N -1.161 117.637 118.700 0.164 0.000 2.519 439 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 439 N C 1.209 176.972 175.510 0.421 0.000 1.062 439 N CA 1.053 54.251 53.050 0.247 0.000 0.910 439 N CB 0.056 38.677 38.487 0.223 0.000 0.958 439 N HN 0.491 nan 8.380 nan 0.000 0.445 440 W N 1.229 122.698 121.300 0.282 0.000 3.227 440 W HA 0.202 4.862 4.660 -0.000 0.000 0.246 440 W C 1.150 177.709 176.519 0.066 0.000 1.007 440 W CA 0.688 58.138 57.345 0.175 0.000 1.925 440 W CB 0.108 29.676 29.460 0.180 0.000 1.062 440 W HN -0.308 nan 8.180 nan 0.000 0.649 441 K N 0.747 121.152 120.400 0.007 0.000 2.358 441 K HA 0.402 4.722 4.320 -0.000 0.000 0.200 441 K C 0.825 177.385 176.600 -0.067 0.000 1.030 441 K CA 0.719 56.818 56.287 -0.313 0.000 1.097 441 K CB 0.287 32.439 32.500 -0.580 0.000 0.862 441 K HN 0.263 nan 8.250 nan 0.000 0.534 442 G N 1.771 110.616 108.800 0.074 0.000 2.642 442 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.231 442 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.231 442 G C -0.150 174.832 174.900 0.136 0.000 1.338 442 G CA -0.130 45.030 45.100 0.100 0.000 0.883 442 G HN 0.322 nan 8.290 nan 0.000 0.570 443 S N -1.676 114.107 115.700 0.139 0.000 2.669 443 S HA 0.532 5.002 4.470 -0.000 0.000 0.270 443 S C 0.324 174.985 174.600 0.100 0.000 1.225 443 S CA 0.690 58.917 58.200 0.046 0.000 0.991 443 S CB 0.853 64.046 63.200 -0.011 0.000 0.987 443 S HN 2.004 nan 8.310 nan 0.000 0.552 444 W N -2.005 119.252 121.300 -0.071 0.000 4.141 444 W HA -0.198 4.462 4.660 -0.000 0.000 0.336 444 W C -0.480 175.915 176.519 -0.207 0.000 1.258 444 W CA 0.617 57.645 57.345 -0.528 0.000 0.747 444 W CB -2.309 26.853 29.460 -0.497 0.000 2.338 444 W HN 0.757 nan 8.180 nan 0.000 1.410 445 Y N 0.721 121.125 120.300 0.173 0.000 2.331 445 Y HA 0.578 5.128 4.550 -0.000 0.000 0.326 445 Y C -0.258 175.786 175.900 0.240 0.000 1.020 445 Y CA -1.426 56.796 58.100 0.202 0.000 1.136 445 Y CB 1.628 40.138 38.460 0.084 0.000 1.157 445 Y HN -0.149 nan 8.280 nan 0.000 0.444 446 S N 7.008 122.609 115.700 -0.164 0.000 2.422 446 S HA 0.432 4.902 4.470 -0.000 0.000 0.298 446 S C -0.184 174.384 174.600 -0.053 0.000 1.118 446 S CA -0.653 57.475 58.200 -0.120 0.000 1.083 446 S CB 0.019 63.066 63.200 -0.255 0.000 0.971 446 S HN 0.722 nan 8.310 nan 0.000 0.478 447 M N 3.859 123.527 119.600 0.112 0.000 2.247 447 M HA 0.176 4.656 4.480 -0.000 0.000 0.318 447 M C 1.456 177.718 176.300 -0.062 0.000 1.054 447 M CA 0.486 55.878 55.300 0.154 0.000 1.117 447 M CB 0.253 32.943 32.600 0.149 0.000 1.515 447 M HN 0.776 nan 8.290 nan 0.000 0.442 448 R N 0.857 121.143 120.500 -0.357 0.000 2.189 448 R HA 0.113 4.453 4.340 -0.000 0.000 0.203 448 R C -0.345 175.787 176.300 -0.281 0.000 1.012 448 R CA 0.809 56.432 56.100 -0.795 0.000 1.015 448 R CB 0.540 29.855 30.300 -1.642 0.000 0.938 448 R HN 0.370 nan 8.270 nan 0.000 0.472 449 K N 0.711 121.002 120.400 -0.181 0.000 2.422 449 K HA 0.318 4.638 4.320 -0.000 0.000 0.251 449 K C -1.441 175.105 176.600 -0.090 0.000 0.933 449 K CA -0.822 55.394 56.287 -0.119 0.000 0.798 449 K CB 2.063 34.474 32.500 -0.148 0.000 1.238 449 K HN -0.031 nan 8.250 nan 0.000 0.428 450 M N 1.293 120.836 119.600 -0.094 0.000 2.274 450 M HA 0.259 4.739 4.480 -0.000 0.000 0.272 450 M C -1.732 174.495 176.300 -0.121 0.000 1.053 450 M CA -0.189 55.045 55.300 -0.110 0.000 0.978 450 M CB 1.770 34.322 32.600 -0.079 0.000 1.836 450 M HN 0.638 nan 8.290 nan 0.000 0.484 451 S N 4.605 120.218 115.700 -0.144 0.000 2.588 451 S HA 0.950 5.420 4.470 -0.000 0.000 0.275 451 S C -1.058 173.466 174.600 -0.127 0.000 1.130 451 S CA -0.939 57.181 58.200 -0.134 0.000 0.855 451 S CB 1.933 65.040 63.200 -0.156 0.000 1.116 451 S HN 0.790 nan 8.310 nan 0.000 0.472 452 M N 1.781 121.325 119.600 -0.093 0.000 2.204 452 M HA 0.508 4.988 4.480 -0.000 0.000 0.293 452 M C -1.156 175.102 176.300 -0.071 0.000 0.994 452 M CA -0.357 54.900 55.300 -0.071 0.000 0.925 452 M CB 2.421 35.051 32.600 0.050 0.000 1.577 452 M HN 0.712 nan 8.290 nan 0.000 0.439 453 K N 3.684 124.029 120.400 -0.092 0.000 2.443 453 K HA 0.860 5.180 4.320 -0.000 0.000 0.251 453 K C -1.119 175.609 176.600 0.213 0.000 0.972 453 K CA -0.805 55.513 56.287 0.050 0.000 0.833 453 K CB 3.101 35.581 32.500 -0.034 0.000 1.317 453 K HN 0.738 nan 8.250 nan 0.000 0.441 454 I N -2.128 118.686 120.570 0.407 0.000 2.969 454 I HA 0.696 4.866 4.170 -0.000 0.000 0.307 454 I C -1.276 175.058 176.117 0.363 0.000 1.149 454 I CA -0.991 60.569 61.300 0.433 0.000 1.008 454 I CB 2.541 40.733 38.000 0.322 0.000 1.232 454 I HN 0.601 nan 8.210 nan 0.000 0.435 455 R N 3.415 124.026 120.500 0.184 0.000 2.663 455 R HA 0.562 4.901 4.340 -0.000 0.000 0.267 455 R C -3.080 173.218 176.300 -0.003 0.000 1.038 455 R CA -1.418 54.630 56.100 -0.086 0.000 0.886 455 R CB 2.815 32.729 30.300 -0.643 0.000 1.249 455 R HN 0.411 nan 8.270 nan 0.000 0.463 456 P HA 0.037 nan 4.420 nan 0.000 0.268 456 P C -1.165 176.141 177.300 0.010 0.000 1.205 456 P CA 0.024 63.091 63.100 -0.055 0.000 0.771 456 P CB 0.249 31.865 31.700 -0.140 0.000 0.858 457 F N 4.583 124.428 119.950 -0.175 0.000 2.425 457 F HA 0.383 4.910 4.527 -0.000 0.000 0.354 457 F C -0.725 174.985 175.800 -0.150 0.000 1.162 457 F CA -1.129 56.818 58.000 -0.089 0.000 1.250 457 F CB -0.819 38.176 39.000 -0.009 0.000 1.579 457 F HN 0.120 nan 8.300 nan 0.000 0.589 458 F N 5.756 125.515 119.950 -0.318 0.000 2.466 458 F HA 0.310 4.837 4.527 -0.000 0.000 0.363 458 F C -1.091 174.332 175.800 -0.628 0.000 1.109 458 F CA -1.594 56.192 58.000 -0.356 0.000 1.161 458 F CB -0.458 38.411 39.000 -0.218 0.000 1.117 458 F HN 0.402 nan 8.300 nan 0.000 0.539 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.789 63.100 -0.519 0.000 0.800 459 P CB 0.000 31.554 31.700 -0.244 0.000 0.726