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_B DATA FIRST_RESID 148 DATA SEQUENCE KHQLYIDETV NSNIPTNLRV LRSILENLRS KIQKLESDVS AQMEYCRTPC DATA SEQUENCE TVScNIPVVS GKEcEEIIRK GGETSEMYLI QPDSSVKPYR VYcDMNTENG DATA SEQUENCE GWTVIQNRQD GSVDFGRKWD PYKQGFGNVA TNTDGKNYcG LPGEYWLGND DATA SEQUENCE KISQLTRMGP TELLIEMEDW KGDKVKAHYG GFTVQNEANK YQISVNKYRG DATA SEQUENCE TAGNALMDGA SQLMGENRTM TIHNGMFFST YDRDNDGWLT SDPRKQcSKE DATA SEQUENCE DGGGWWYNRc HAANPNGRYY WGGQYTWDMA KHGTDDGVVW MNWKGSWYSM DATA SEQUENCE RKMSMKIRPF 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 0.338 4.892 4.556 -0.003 0.000 0.293 149 H C 0.024 174.834 175.328 -0.863 0.000 1.316 149 H CA -0.664 55.108 56.048 -0.461 0.000 1.099 149 H CB 0.311 29.832 29.762 -0.402 0.000 1.515 149 H HN 0.267 nan 8.280 nan 0.000 0.505 150 Q N 0.594 120.204 119.800 -0.316 0.000 2.365 150 Q HA 0.123 4.462 4.340 -0.001 0.000 0.203 150 Q C 0.770 176.684 176.000 -0.145 0.000 0.929 150 Q CA 0.148 55.779 55.803 -0.288 0.000 0.948 150 Q CB 0.408 29.076 28.738 -0.117 0.000 1.043 150 Q HN 0.463 nan 8.270 nan 0.000 0.505 151 L N -0.622 120.528 121.223 -0.121 0.000 2.463 151 L HA -0.026 4.313 4.340 -0.001 0.000 0.219 151 L C 1.746 178.693 176.870 0.127 0.000 1.088 151 L CA 0.428 55.274 54.840 0.011 0.000 0.849 151 L CB -0.688 41.377 42.059 0.010 0.000 1.012 151 L HN 0.170 nan 8.230 nan 0.000 0.468 152 Y N -0.051 120.265 120.300 0.027 0.000 2.569 152 Y HA -0.003 4.548 4.550 0.000 0.000 0.293 152 Y C 1.031 176.923 175.900 -0.013 0.000 1.144 152 Y CA -1.043 57.062 58.100 0.008 0.000 1.321 152 Y CB -2.059 36.402 38.460 0.001 0.000 0.982 152 Y HN 0.021 nan 8.280 nan 0.000 0.558 153 I N 4.615 125.522 120.570 0.562 0.000 3.197 153 I HA -0.193 3.976 4.170 -0.001 0.000 0.293 153 I C -0.335 175.841 176.117 0.099 0.000 1.227 153 I CA 0.848 62.309 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 0.013 0.000 2.551 154 D HA 0.057 4.696 4.640 -0.001 0.000 0.223 154 D C 0.951 177.248 176.300 -0.006 0.000 1.144 154 D CA -0.467 53.527 54.000 -0.011 0.000 1.025 154 D CB 0.322 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 0.109 120.317 120.200 0.013 0.000 2.216 155 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 155 E C 1.715 178.317 176.600 0.003 0.000 0.988 155 E CA 1.020 57.425 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 -1.189 113.368 114.554 0.004 0.000 2.759 156 T HA -0.164 4.185 4.350 -0.001 0.000 0.269 156 T C 1.997 176.693 174.700 -0.006 0.000 1.042 156 T CA 1.293 63.393 62.100 0.001 0.000 1.140 156 T CB -0.843 68.028 68.868 0.003 0.000 0.864 156 T HN 0.064 nan 8.240 nan 0.000 0.455 157 V N 2.818 122.725 119.914 -0.013 0.000 2.343 157 V HA -0.147 3.972 4.120 -0.001 0.000 0.247 157 V C 2.883 178.968 176.094 -0.016 0.000 1.051 157 V CA 2.008 64.297 62.300 -0.019 0.000 1.036 157 V CB -0.839 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 -0.100 118.593 118.700 -0.013 0.000 2.520 158 N HA -0.082 4.657 4.740 -0.001 0.000 0.185 158 N C 0.733 176.239 175.510 -0.007 0.000 1.068 158 N CA 1.127 54.171 53.050 -0.010 0.000 0.911 158 N CB 0.148 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 -0.109 115.587 115.700 -0.006 0.000 2.617 159 S HA 0.188 4.657 4.470 -0.001 0.000 0.237 159 S C 0.207 174.805 174.600 -0.005 0.000 1.142 159 S CA -0.749 57.448 58.200 -0.004 0.000 1.167 159 S CB 0.261 63.460 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 -0.001 0.000 0.246 160 N C 1.048 176.553 175.510 -0.009 0.000 1.215 160 N CA -0.077 52.969 53.050 -0.007 0.000 0.799 160 N CB -0.076 38.406 38.487 -0.009 0.000 1.407 160 N HN 0.222 nan 8.380 nan 0.000 0.489 161 I N 1.506 122.070 120.570 -0.010 0.000 2.361 161 I HA -0.023 4.146 4.170 -0.001 0.000 0.251 161 I C -1.063 175.048 176.117 -0.009 0.000 1.133 161 I CA 0.858 62.151 61.300 -0.011 0.000 1.413 161 I CB -0.453 37.540 38.000 -0.012 0.000 1.073 161 I HN 0.175 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 -0.806 113.744 114.554 -0.006 0.000 2.668 163 T HA -0.066 4.283 4.350 -0.001 0.000 0.258 163 T C 1.036 175.732 174.700 -0.006 0.000 1.051 163 T CA 0.980 63.077 62.100 -0.006 0.000 1.155 163 T CB -0.920 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 1.994 120.690 118.700 -0.007 0.000 3.105 164 N HA 0.187 4.926 4.740 -0.001 0.000 0.309 164 N C 0.253 175.759 175.510 -0.007 0.000 1.291 164 N CA 0.277 53.323 53.050 -0.007 0.000 1.153 164 N CB 0.129 38.611 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 -0.001 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 -0.081 nan 8.230 nan 0.000 0.482 166 R N 1.174 121.670 120.500 -0.006 0.000 2.153 166 R HA -0.173 4.166 4.340 -0.001 0.000 0.252 166 R C 1.937 178.234 176.300 -0.006 0.000 1.158 166 R CA 2.059 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 -1.378 118.532 119.914 -0.006 0.000 2.244 167 V HA -0.171 3.948 4.120 -0.001 0.000 0.244 167 V C 2.341 178.431 176.094 -0.006 0.000 1.042 167 V CA 1.427 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 4.266 4.340 -0.001 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 40.998 42.059 -0.006 0.000 0.899 168 L HN 0.334 nan 8.230 nan 0.000 0.434 169 R N -1.220 119.276 120.500 -0.007 0.000 2.092 169 R HA -0.126 4.213 4.340 -0.001 0.000 0.231 169 R C 2.572 178.868 176.300 -0.007 0.000 1.119 169 R CA 1.222 57.318 56.100 -0.007 0.000 0.970 169 R CB -0.131 30.165 30.300 -0.006 0.000 0.864 169 R HN 0.323 nan 8.270 nan 0.000 0.440 170 S N 0.903 116.599 115.700 -0.007 0.000 2.344 170 S HA -0.123 4.346 4.470 -0.001 0.000 0.217 170 S C 2.017 176.612 174.600 -0.009 0.000 1.033 170 S CA 1.444 59.639 58.200 -0.008 0.000 1.017 170 S CB -0.342 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 0.721 121.285 120.570 -0.010 0.000 2.394 171 I HA -0.052 4.117 4.170 -0.001 0.000 0.251 171 I C 1.993 178.102 176.117 -0.012 0.000 1.136 171 I CA 1.384 62.677 61.300 -0.011 0.000 1.425 171 I CB -1.465 36.528 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 4.165 4.340 -0.001 0.000 0.210 172 L C 2.659 179.522 176.870 -0.011 0.000 1.073 172 L CA 2.005 56.839 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 -0.205 4.144 4.350 -0.001 0.000 0.193 173 E C 1.802 178.395 176.600 -0.012 0.000 0.988 173 E CA 0.855 57.248 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 4.584 4.740 -0.001 0.000 0.194 174 N C 1.786 177.286 175.510 -0.015 0.000 1.050 174 N CA 1.190 54.232 53.050 -0.013 0.000 0.848 174 N CB -0.109 38.370 38.487 -0.014 0.000 1.038 174 N HN 0.014 nan 8.380 nan 0.000 0.423 175 L N 0.313 121.526 121.223 -0.017 0.000 2.021 175 L HA -0.234 4.105 4.340 -0.001 0.000 0.215 175 L C 2.738 179.597 176.870 -0.018 0.000 1.074 175 L CA 1.259 56.088 54.840 -0.019 0.000 0.760 175 L CB -0.724 41.323 42.059 -0.019 0.000 0.889 175 L HN 0.332 nan 8.230 nan 0.000 0.433 176 R N 0.685 121.176 120.500 -0.015 0.000 2.096 176 R HA -0.204 4.136 4.340 -0.001 0.000 0.240 176 R C 2.521 178.811 176.300 -0.016 0.000 1.139 176 R CA 2.368 58.459 56.100 -0.015 0.000 0.952 176 R CB -0.387 29.905 30.300 -0.013 0.000 0.854 176 R HN 0.584 nan 8.270 nan 0.000 0.436 177 S N 0.014 115.705 115.700 -0.015 0.000 2.371 177 S HA -0.098 4.371 4.470 -0.001 0.000 0.224 177 S C 1.988 176.577 174.600 -0.018 0.000 1.029 177 S CA 1.058 59.248 58.200 -0.016 0.000 0.978 177 S CB -0.237 62.954 63.200 -0.014 0.000 0.833 177 S HN 0.202 nan 8.310 nan 0.000 0.466 178 K N 1.546 121.935 120.400 -0.019 0.000 2.127 178 K HA 0.007 4.326 4.320 -0.001 0.000 0.208 178 K C 1.885 178.471 176.600 -0.024 0.000 1.047 178 K CA 1.671 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 0.594 121.150 120.570 -0.023 0.000 2.226 179 I HA -0.312 3.857 4.170 -0.001 0.000 0.245 179 I C 2.064 178.167 176.117 -0.024 0.000 1.100 179 I CA 1.136 62.422 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 4.115 4.340 -0.001 0.000 0.204 180 Q C 2.008 177.992 176.000 -0.027 0.000 0.975 180 Q CA 1.210 56.999 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 1.201 121.584 120.400 -0.027 0.000 2.044 181 K HA 0.016 4.335 4.320 -0.001 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 -0.001 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 41.602 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 4.125 4.350 -0.001 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 4.287 4.470 -0.001 0.000 0.220 184 S C 1.472 176.031 174.600 -0.069 0.000 1.031 184 S CA 1.699 59.867 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 1.007 121.368 120.400 -0.065 0.000 2.123 185 D HA -0.112 4.527 4.640 -0.001 0.000 0.196 185 D C 2.134 178.381 176.300 -0.089 0.000 0.992 185 D CA 1.691 55.645 54.000 -0.076 0.000 0.833 185 D CB -0.743 40.021 40.800 -0.060 0.000 0.954 185 D HN 0.492 nan 8.370 nan 0.000 0.455 186 V N -1.539 118.332 119.914 -0.072 0.000 2.427 186 V HA -0.159 3.960 4.120 -0.001 0.000 0.248 186 V C 2.142 178.186 176.094 -0.083 0.000 1.051 186 V CA 1.773 64.032 62.300 -0.069 0.000 1.048 186 V CB -0.741 31.051 31.823 -0.051 0.000 0.666 186 V HN -0.023 nan 8.190 nan 0.000 0.456 187 S N 0.844 116.493 115.700 -0.085 0.000 2.399 187 S HA -0.012 4.457 4.470 -0.001 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 4.209 4.320 -0.001 0.000 0.214 188 A C 2.073 179.390 177.584 -0.445 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 4.184 4.340 -0.001 0.000 0.205 189 Q C 1.960 177.918 176.000 -0.069 0.000 0.980 189 Q CA 1.791 57.512 55.803 -0.137 0.000 0.862 189 Q CB -0.404 28.304 28.738 -0.049 0.000 0.905 189 Q HN 0.571 nan 8.270 nan 0.000 0.429 190 M N 0.042 119.591 119.600 -0.086 0.000 2.080 190 M HA -0.168 4.311 4.480 -0.001 0.000 0.260 190 M C 1.815 178.096 176.300 -0.031 0.000 1.068 190 M CA 1.553 56.826 55.300 -0.046 0.000 1.109 190 M CB -0.986 31.582 32.600 -0.052 0.000 1.342 190 M HN 0.232 nan 8.290 nan 0.000 0.405 191 E N 0.150 120.302 120.200 -0.080 0.000 2.007 191 E HA -0.206 4.143 4.350 -0.001 0.000 0.203 191 E C 1.965 178.621 176.600 0.093 0.000 1.020 191 E CA 1.511 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 0.293 120.583 120.300 -0.017 0.000 2.221 192 Y HA -0.261 4.288 4.550 -0.001 0.000 0.280 192 Y C 2.542 178.432 175.900 -0.017 0.000 1.225 192 Y CA 0.616 58.706 58.100 -0.018 0.000 1.191 192 Y CB -1.290 37.157 38.460 -0.021 0.000 0.964 192 Y HN 0.159 nan 8.280 nan 0.000 0.530 193 C N -0.311 119.077 119.300 0.147 0.000 2.613 193 C HA 0.088 4.547 4.460 -0.001 0.000 0.273 193 C C 2.247 177.265 174.990 0.046 0.000 1.304 193 C CA -0.520 58.542 59.018 0.073 0.000 1.702 193 C CB -0.928 26.841 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 -0.001 0.000 0.213 194 R C 0.725 177.041 176.300 0.027 0.000 1.068 194 R CA 0.942 57.063 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 -1.238 113.334 114.554 0.030 0.000 2.933 195 T HA 0.519 4.868 4.350 -0.001 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 0.851 32.549 31.700 -0.005 0.000 1.207 197 C N -0.943 118.346 119.300 -0.019 0.000 2.595 197 C HA 0.798 5.257 4.460 -0.001 0.000 0.384 197 C C 0.416 175.394 174.990 -0.020 0.000 1.289 197 C CA -0.206 58.796 59.018 -0.026 0.000 2.372 197 C CB -0.319 27.406 27.740 -0.026 0.000 2.593 197 C HN 0.685 nan 8.230 nan 0.000 0.639 198 T N -0.024 114.516 114.554 -0.022 0.000 2.971 198 T HA 0.633 4.982 4.350 -0.001 0.000 0.304 198 T C -0.592 174.097 174.700 -0.020 0.000 1.038 198 T CA -0.482 61.607 62.100 -0.019 0.000 1.007 198 T CB 0.841 69.698 68.868 -0.017 0.000 1.055 198 T HN 1.911 nan 8.240 nan 0.000 0.451 199 V N -0.354 119.549 119.914 -0.017 0.000 2.715 199 V HA 0.922 5.042 4.120 -0.001 0.000 0.310 199 V C -0.482 175.603 176.094 -0.015 0.000 1.054 199 V CA -0.765 61.524 62.300 -0.018 0.000 0.928 199 V CB 2.080 33.894 31.823 -0.016 0.000 1.007 199 V HN 0.974 nan 8.190 nan 0.000 0.437 200 S N 2.843 118.534 115.700 -0.015 0.000 2.622 200 S HA 0.410 4.879 4.470 -0.001 0.000 0.283 200 S C -0.471 174.126 174.600 -0.005 0.000 1.197 200 S CA -0.395 57.799 58.200 -0.010 0.000 1.146 200 S CB 0.483 63.677 63.200 -0.010 0.000 1.007 200 S HN 0.927 nan 8.310 nan 0.000 0.478 201 c N 4.293 122.892 118.600 -0.001 0.000 2.184 201 c HA 0.371 4.940 4.570 -0.001 0.000 0.328 201 c C 0.743 174.840 174.090 0.010 0.000 1.081 201 c CA -1.659 54.675 56.329 0.009 0.000 1.533 201 c CB -1.509 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 4.886 4.740 -0.001 0.000 0.246 202 N C -0.128 175.377 175.510 -0.009 0.000 1.246 202 N CA 0.145 53.203 53.050 0.012 0.000 0.879 202 N CB 0.780 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 1.767 122.321 120.570 -0.027 0.000 2.353 203 I HA 0.319 4.488 4.170 -0.001 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 -0.055 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 0.974 32.502 31.700 -0.286 0.000 0.828 205 V N 3.170 123.067 119.914 -0.028 0.000 2.282 205 V HA -0.192 3.927 4.120 -0.001 0.000 0.249 205 V C 1.197 177.300 176.094 0.015 0.000 1.057 205 V CA 1.607 63.902 62.300 -0.009 0.000 1.032 205 V CB -0.961 30.853 31.823 -0.015 0.000 0.645 205 V HN 0.411 nan 8.190 nan 0.000 0.447 206 V N -0.263 119.675 119.914 0.041 0.000 2.763 206 V HA 0.456 4.575 4.120 -0.001 0.000 0.306 206 V C 0.078 176.218 176.094 0.077 0.000 1.059 206 V CA 0.506 62.837 62.300 0.053 0.000 1.138 206 V CB 0.662 32.526 31.823 0.069 0.000 0.940 206 V HN 0.359 nan 8.190 nan 0.000 0.489 207 S N 1.927 117.635 115.700 0.014 0.000 2.625 207 S HA 0.930 5.399 4.470 -0.001 0.000 0.271 207 S C -0.304 174.264 174.600 -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 4.366 3.960 -0.001 0.000 0.310 208 G HA3 0.407 4.366 3.960 -0.001 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 4.438 4.320 -0.001 0.000 0.205 209 K C 1.262 177.794 176.600 -0.113 0.000 1.049 209 K CA 2.031 58.272 56.287 -0.077 0.000 0.939 209 K CB 0.096 32.575 32.500 -0.034 0.000 0.717 209 K HN 0.619 nan 8.250 nan 0.000 0.438 210 E N -2.264 117.877 120.200 -0.097 0.000 2.350 210 E HA 0.087 4.437 4.350 -0.001 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 0.285 118.814 118.600 -0.118 0.000 2.446 211 c HA -0.028 4.542 4.570 -0.001 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 -0.246 4.104 4.350 -0.001 0.000 0.195 212 E C 1.936 178.492 176.600 -0.073 0.000 1.002 212 E CA 2.192 58.544 56.400 -0.080 0.000 0.819 212 E CB -0.630 29.094 29.700 0.040 0.000 0.769 212 E HN 0.613 nan 8.360 nan 0.000 0.454 213 E N 0.061 120.233 120.200 -0.046 0.000 2.086 213 E HA -0.248 4.101 4.350 -0.001 0.000 0.200 213 E C 2.239 178.772 176.600 -0.111 0.000 1.012 213 E CA 2.163 58.526 56.400 -0.062 0.000 0.812 213 E CB -0.439 29.232 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 3.872 4.170 -0.001 0.000 0.243 214 I C 2.658 178.640 176.117 -0.225 0.000 1.080 214 I CA 1.356 62.517 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 0.625 121.063 120.570 -0.220 0.000 2.361 215 I HA -0.284 3.885 4.170 -0.001 0.000 0.251 215 I C 2.650 178.699 176.117 -0.114 0.000 1.133 215 I CA 1.408 62.608 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 0.504 120.940 120.500 -0.107 0.000 2.148 216 R HA -0.100 4.239 4.340 -0.001 0.000 0.227 216 R C 1.634 177.886 176.300 -0.080 0.000 1.103 216 R CA 0.856 56.902 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 -0.001 0.000 0.194 217 K C 0.583 177.148 176.600 -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 33.311 32.500 -0.066 0.000 0.846 217 K HN 0.373 nan 8.250 nan 0.000 0.518 218 G N 0.849 109.611 108.800 -0.063 0.000 2.148 218 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.203 218 G HA3 -0.195 3.765 3.960 -0.001 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 0.809 109.561 108.800 -0.080 0.000 2.494 219 G HA2 0.504 4.463 3.960 -0.001 0.000 0.297 219 G HA3 0.504 4.463 3.960 -0.001 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 4.445 4.350 -0.001 0.000 0.203 220 E C 0.446 177.068 176.600 0.036 0.000 1.013 220 E CA -0.111 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 0.031 114.629 114.554 0.073 0.000 2.952 221 T HA 0.430 4.779 4.350 -0.001 0.000 0.286 221 T C -0.249 174.521 174.700 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 1.839 117.597 115.700 0.097 0.000 2.422 222 S HA 0.553 5.023 4.470 -0.001 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 2.314 122.296 120.200 -0.363 0.000 2.388 223 E HA 0.281 4.631 4.350 -0.001 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 0.646 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 -0.224 0.000 2.200 224 M HA 0.310 4.789 4.480 -0.001 0.000 0.355 224 M C -1.646 174.448 176.300 -0.342 0.000 1.283 224 M CA 0.124 55.352 55.300 -0.119 0.000 1.124 224 M CB -0.040 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 3.232 123.498 120.300 -0.058 0.000 2.693 225 Y HA 0.623 5.172 4.550 -0.001 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 0.547 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 4.941 4.340 -0.001 0.000 0.274 226 L C -0.934 175.920 176.870 -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 1.232 121.708 120.570 -0.156 0.000 3.436 227 I HA 0.647 4.816 4.170 -0.001 0.000 0.300 227 I C -1.113 174.800 176.117 -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 1.339 120.957 119.800 -0.303 0.000 3.088 228 Q HA 0.347 4.686 4.340 -0.001 0.000 0.205 228 Q C -2.566 173.351 176.000 -0.139 0.000 0.782 228 Q CA -1.116 54.559 55.803 -0.213 0.000 0.897 228 Q CB 1.897 30.578 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 -0.417 176.887 177.300 0.006 0.000 1.151 229 P CA 0.921 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 -2.937 117.475 120.400 0.019 0.000 2.736 230 D HA 0.140 4.779 4.640 -0.001 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 1.691 42.520 40.800 0.047 0.000 1.587 230 D HN -0.318 nan 8.370 nan 0.000 0.463 231 S N 0.506 116.217 115.700 0.019 0.000 2.400 231 S HA -0.182 4.287 4.470 -0.001 0.000 0.232 231 S C 1.959 176.575 174.600 0.027 0.000 1.025 231 S CA 1.794 60.004 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 1.782 117.501 115.700 0.033 0.000 2.344 232 S HA -0.039 4.430 4.470 -0.001 0.000 0.217 232 S C 0.962 175.592 174.600 0.051 0.000 1.033 232 S CA 0.574 58.797 58.200 0.037 0.000 1.017 232 S CB -1.053 62.168 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 0.169 4.288 4.120 -0.001 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 4.591 4.320 -0.001 0.000 0.275 234 K C -2.283 174.408 176.600 0.151 0.000 1.018 234 K CA -2.029 54.314 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 0.623 63.754 63.100 0.052 0.000 0.760 235 P CB -0.021 31.686 31.700 0.012 0.000 0.783 236 Y N 0.527 120.829 120.300 0.003 0.000 2.562 236 Y HA 0.664 5.213 4.550 -0.001 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 39.664 38.460 -0.014 0.000 1.264 236 Y HN 0.184 nan 8.280 nan 0.000 0.478 237 R N 1.202 121.807 120.500 0.176 0.000 2.577 237 R HA 0.756 5.095 4.340 -0.001 0.000 0.269 237 R C -1.117 175.246 176.300 0.104 0.000 1.084 237 R CA -0.967 55.182 56.100 0.081 0.000 1.163 237 R CB 1.494 31.805 30.300 0.019 0.000 1.100 237 R HN 0.695 nan 8.270 nan 0.000 0.547 238 V N 1.003 120.967 119.914 0.083 0.000 3.155 238 V HA 0.164 4.283 4.120 -0.001 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 1.854 33.795 31.823 0.197 0.000 1.244 238 V HN 0.736 nan 8.190 nan 0.000 0.458 239 Y N 4.502 124.927 120.300 0.209 0.000 2.327 239 Y HA 0.667 5.216 4.550 -0.001 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 5.905 124.499 118.600 -0.009 0.000 2.281 240 c HA 0.218 4.787 4.570 -0.001 0.000 0.325 240 c C -0.395 173.713 174.090 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 -0.077 0.000 2.288 240 c HN 0.704 nan 8.230 nan 0.000 0.507 241 D N 3.594 124.123 120.400 0.215 0.000 2.339 241 D HA 0.287 4.926 4.640 -0.001 0.000 0.241 241 D C 0.469 176.890 176.300 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 41.759 40.800 0.330 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 4.639 4.480 -0.001 0.000 0.271 242 M C 0.239 176.596 176.300 0.094 0.000 1.128 242 M CA -0.013 55.329 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 0.175 nan 8.290 nan 0.000 0.495 243 N N -0.317 118.465 118.700 0.137 0.000 2.210 243 N HA 0.038 4.777 4.740 -0.001 0.000 0.203 243 N C 1.387 176.971 175.510 0.123 0.000 1.175 243 N CA 0.524 53.642 53.050 0.114 0.000 0.894 243 N CB 0.572 39.121 38.487 0.104 0.000 1.041 243 N HN 0.345 nan 8.380 nan 0.000 0.506 244 T N -1.297 113.365 114.554 0.180 0.000 3.306 244 T HA 0.164 4.513 4.350 -0.001 0.000 0.187 244 T C 1.325 176.146 174.700 0.203 0.000 0.759 244 T CA 0.316 62.511 62.100 0.159 0.000 2.541 244 T CB -0.261 68.662 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 4.300 4.350 -0.001 0.000 0.214 245 E C 2.003 178.719 176.600 0.194 0.000 0.922 245 E CA 1.031 57.622 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 0.441 nan 8.360 nan 0.000 0.583 246 N N -0.234 118.542 118.700 0.126 0.000 2.356 246 N HA 0.129 4.868 4.740 -0.001 0.000 0.178 246 N C 0.648 176.148 175.510 -0.016 0.000 1.075 246 N CA 0.863 53.927 53.050 0.024 0.000 0.889 246 N CB 1.144 39.616 38.487 -0.025 0.000 0.999 246 N HN 0.415 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 4.192 3.960 -0.001 0.000 0.250 247 G HA3 0.233 4.192 3.960 -0.001 0.000 0.250 247 G C 0.356 175.070 174.900 -0.311 0.000 1.289 247 G CA -0.148 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 -0.001 0.000 0.242 248 G HA3 -0.183 3.776 3.960 -0.001 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 1.480 nan 8.290 nan 0.000 0.522 249 W N 1.121 122.399 121.300 -0.036 0.000 2.358 249 W HA 0.545 5.204 4.660 -0.001 0.000 0.307 249 W C 0.582 177.096 176.519 -0.008 0.000 1.203 249 W CA -0.560 56.765 57.345 -0.034 0.000 1.279 249 W CB 1.026 30.467 29.460 -0.031 0.000 1.264 249 W HN 0.039 nan 8.180 nan 0.000 0.474 250 T N 3.849 118.532 114.554 0.216 0.000 2.738 250 T HA 0.186 4.535 4.350 -0.001 0.000 0.294 250 T C 0.373 175.188 174.700 0.193 0.000 0.914 250 T CA -0.581 61.615 62.100 0.160 0.000 1.052 250 T CB 0.118 69.049 68.868 0.105 0.000 0.897 250 T HN 0.060 nan 8.240 nan 0.000 0.522 251 V N 4.729 124.782 119.914 0.231 0.000 2.740 251 V HA 0.115 4.234 4.120 -0.001 0.000 0.303 251 V C 0.996 177.142 176.094 0.086 0.000 1.054 251 V CA 0.313 62.711 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 1.103 121.626 120.570 -0.079 0.000 4.197 252 I HA 0.203 4.372 4.170 -0.001 0.000 0.307 252 I C 0.558 176.492 176.117 -0.306 0.000 1.236 252 I CA 0.841 62.047 61.300 -0.155 0.000 1.321 252 I CB 0.524 38.431 38.000 -0.155 0.000 1.309 252 I HN 0.667 nan 8.210 nan 0.000 0.450 253 Q N 0.905 120.564 119.800 -0.235 0.000 2.416 253 Q HA 0.406 4.746 4.340 -0.001 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 1.242 119.841 118.700 -0.169 0.000 2.537 254 N HA 0.323 5.062 4.740 -0.001 0.000 0.281 254 N C -1.937 173.555 175.510 -0.030 0.000 1.097 254 N CA -0.352 52.602 53.050 -0.160 0.000 0.964 254 N CB 1.098 39.408 38.487 -0.295 0.000 1.588 254 N HN 0.412 nan 8.380 nan 0.000 0.511 255 R N 2.461 122.931 120.500 -0.050 0.000 2.534 255 R HA 0.386 4.725 4.340 -0.001 0.000 0.301 255 R C 0.038 176.334 176.300 -0.007 0.000 0.961 255 R CA -0.404 55.681 56.100 -0.025 0.000 0.871 255 R CB 1.433 31.698 30.300 -0.058 0.000 1.170 255 R HN 0.907 nan 8.270 nan 0.000 0.446 256 Q N 0.242 120.032 119.800 -0.016 0.000 1.925 256 Q HA 0.058 4.397 4.340 -0.001 0.000 0.211 256 Q C -0.222 175.724 176.000 -0.091 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 -0.379 119.862 120.400 -0.264 0.000 2.755 257 D HA 0.113 4.752 4.640 -0.001 0.000 0.293 257 D C 0.686 176.662 176.300 -0.541 0.000 1.642 257 D CA 0.217 54.050 54.000 -0.278 0.000 0.825 257 D CB 0.300 41.082 40.800 -0.030 0.000 1.303 257 D HN 0.386 nan 8.370 nan 0.000 0.434 258 G N 1.689 109.775 108.800 -1.190 0.000 2.305 258 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.287 258 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.287 258 G C 0.718 175.496 174.900 -0.204 0.000 1.036 258 G CA 0.798 45.443 45.100 -0.760 0.000 0.887 258 G HN 0.732 nan 8.290 nan 0.000 0.505 259 S N -2.296 113.338 115.700 -0.110 0.000 2.582 259 S HA 0.587 5.056 4.470 -0.001 0.000 0.234 259 S C 0.288 174.914 174.600 0.043 0.000 0.961 259 S CA 0.175 58.361 58.200 -0.022 0.000 0.953 259 S CB 1.299 64.488 63.200 -0.019 0.000 0.800 259 S HN 0.907 nan 8.310 nan 0.000 0.471 260 V N 1.916 121.899 119.914 0.114 0.000 2.655 260 V HA 0.305 4.424 4.120 -0.001 0.000 0.301 260 V C -1.238 174.982 176.094 0.210 0.000 1.082 260 V CA -0.859 61.530 62.300 0.149 0.000 0.899 260 V CB 1.872 33.806 31.823 0.185 0.000 1.014 260 V HN 0.323 nan 8.190 nan 0.000 0.429 261 D N 3.423 123.862 120.400 0.065 0.000 2.389 261 D HA 0.115 4.754 4.640 -0.001 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 0.462 41.233 40.800 -0.048 0.000 1.116 261 D HN 0.364 nan 8.370 nan 0.000 0.502 262 F N 1.637 121.610 119.950 0.039 0.000 2.765 262 F HA 0.260 4.786 4.527 -0.001 0.000 0.302 262 F C 2.146 177.989 175.800 0.072 0.000 1.111 262 F CA -0.075 57.989 58.000 0.107 0.000 1.359 262 F CB 0.432 39.578 39.000 0.243 0.000 1.097 262 F HN 0.479 nan 8.300 nan 0.000 0.577 263 G N 1.667 110.577 108.800 0.183 0.000 3.316 263 G HA2 0.256 4.215 3.960 -0.001 0.000 0.255 263 G HA3 0.256 4.215 3.960 -0.001 0.000 0.255 263 G C 0.367 175.375 174.900 0.180 0.000 0.880 263 G CA -0.299 44.896 45.100 0.158 0.000 1.956 263 G HN 0.123 nan 8.290 nan 0.000 0.634 264 R N -0.004 120.587 120.500 0.151 0.000 2.873 264 R HA 0.456 4.795 4.340 -0.001 0.000 0.264 264 R C 0.182 176.541 176.300 0.098 0.000 1.026 264 R CA -0.850 55.233 56.100 -0.028 0.000 1.002 264 R CB 1.973 31.849 30.300 -0.707 0.000 1.174 264 R HN 0.197 nan 8.270 nan 0.000 0.488 265 K N 0.316 120.640 120.400 -0.128 0.000 2.273 265 K HA 0.019 4.338 4.320 -0.001 0.000 0.240 265 K C 0.930 177.598 176.600 0.114 0.000 1.056 265 K CA -0.435 55.737 56.287 -0.192 0.000 0.910 265 K CB 0.392 32.741 32.500 -0.252 0.000 1.196 265 K HN 0.527 nan 8.250 nan 0.000 0.509 266 W N 1.886 123.192 121.300 0.011 0.000 2.355 266 W HA -0.257 4.402 4.660 -0.002 0.000 0.309 266 W C 1.382 178.007 176.519 0.175 0.000 1.206 266 W CA 1.824 59.261 57.345 0.153 0.000 1.284 266 W CB -0.237 29.284 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 -0.001 0.000 0.192 267 D C -0.453 175.874 176.300 0.046 0.000 0.990 267 D CA 2.566 56.672 54.000 0.177 0.000 0.836 267 D CB -1.306 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 1.332 64.398 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 1.018 121.358 120.300 0.067 0.000 2.145 269 Y HA -0.180 4.369 4.550 -0.002 0.000 0.286 269 Y C 2.793 178.712 175.900 0.031 0.000 1.145 269 Y CA 1.688 59.852 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 0.271 120.604 120.400 -0.111 0.000 2.152 270 K HA -0.261 4.058 4.320 -0.001 0.000 0.206 270 K C 1.405 177.987 176.600 -0.030 0.000 1.048 270 K CA 2.151 58.329 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 -0.776 119.048 119.800 0.040 0.000 2.350 271 Q HA 0.207 4.546 4.340 -0.001 0.000 0.225 271 Q C 0.081 176.091 176.000 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 1.076 109.968 108.800 0.153 0.000 2.663 272 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.686 272 G HA3 -0.030 3.930 3.960 -0.001 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 5.426 4.527 -0.001 0.000 0.319 273 F C 0.817 176.596 175.800 -0.036 0.000 1.174 273 F CA -0.088 57.872 58.000 -0.066 0.000 0.903 273 F CB 0.778 39.665 39.000 -0.188 0.000 1.357 273 F HN 2.539 nan 8.300 nan 0.000 0.472 274 G N 1.154 110.087 108.800 0.223 0.000 2.660 274 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.215 274 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.215 274 G C -1.864 173.075 174.900 0.065 0.000 1.345 274 G CA -0.565 44.616 45.100 0.136 0.000 0.877 274 G HN 1.008 nan 8.290 nan 0.000 0.549 275 N N 0.088 118.837 118.700 0.082 0.000 2.392 275 N HA 0.480 5.219 4.740 -0.001 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 0.029 0.000 1.193 275 N HN 0.414 nan 8.380 nan 0.000 0.487 276 V N 1.328 121.106 119.914 -0.228 0.000 2.337 276 V HA 0.087 4.206 4.120 -0.001 0.000 0.210 276 V C 1.184 177.281 176.094 0.005 0.000 1.053 276 V CA 1.067 63.112 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 0.036 122.888 122.820 0.053 0.000 2.256 277 A HA 0.686 5.005 4.320 -0.001 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 -1.408 113.164 114.554 0.029 0.000 2.883 278 T HA 0.513 4.862 4.350 -0.001 0.000 0.296 278 T C -0.449 174.239 174.700 -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 1.506 120.180 118.700 -0.043 0.000 2.492 279 N HA 0.257 4.996 4.740 -0.001 0.000 0.262 279 N C 1.642 177.092 175.510 -0.099 0.000 1.202 279 N CA 0.591 53.591 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 0.403 114.857 114.554 -0.167 0.000 2.536 280 T HA -0.085 4.265 4.350 -0.001 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 -0.001 0.000 0.142 281 D C 1.962 178.221 176.300 -0.068 0.000 1.370 281 D CA 0.087 54.045 54.000 -0.071 0.000 1.563 281 D CB -0.707 40.063 40.800 -0.050 0.000 1.697 281 D HN 0.489 nan 8.370 nan 0.000 0.188 282 G N -0.198 108.569 108.800 -0.056 0.000 2.623 282 G HA2 0.007 3.966 3.960 -0.001 0.000 0.214 282 G HA3 0.007 3.966 3.960 -0.001 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 1.191 121.538 120.400 -0.087 0.000 2.448 283 K HA 0.175 4.494 4.320 -0.001 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 0.725 33.034 32.500 -0.319 0.000 0.917 283 K HN -0.042 nan 8.250 nan 0.000 0.481 284 N N 1.247 119.962 118.700 0.024 0.000 2.080 284 N HA -0.104 4.635 4.740 -0.001 0.000 0.189 284 N C 0.028 175.563 175.510 0.042 0.000 1.036 284 N CA 1.196 54.276 53.050 0.050 0.000 0.846 284 N CB -0.518 38.032 38.487 0.103 0.000 1.015 284 N HN 0.640 nan 8.380 nan 0.000 0.423 285 Y N -0.414 119.866 120.300 -0.033 0.000 2.296 285 Y HA 0.353 4.902 4.550 -0.001 0.000 0.343 285 Y C 0.118 176.002 175.900 -0.026 0.000 1.292 285 Y CA -2.065 56.008 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 2.490 121.102 118.600 0.021 0.000 2.146 286 c HA 0.419 4.988 4.570 -0.001 0.000 0.338 286 c C 1.527 175.672 174.090 0.091 0.000 1.074 286 c CA -0.188 56.126 56.329 -0.025 0.000 1.527 286 c CB -0.579 41.949 42.510 0.030 0.000 1.915 286 c HN 1.092 nan 8.230 nan 0.000 0.453 287 G N 2.276 111.050 108.800 -0.042 0.000 3.088 287 G HA2 0.334 4.294 3.960 -0.001 0.000 0.212 287 G HA3 0.334 4.294 3.960 -0.001 0.000 0.212 287 G C 0.140 175.245 174.900 0.342 0.000 1.173 287 G CA 0.435 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 -2.484 118.897 121.223 0.264 0.000 2.455 288 L HA 0.684 5.023 4.340 -0.001 0.000 0.264 288 L C -2.777 174.051 176.870 -0.070 0.000 0.968 288 L CA -2.898 52.022 54.840 0.132 0.000 0.827 288 L CB 1.931 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 -0.420 0.000 0.777 289 P CB 1.036 32.298 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 4.249 3.960 -0.001 0.000 0.291 290 G HA3 0.290 4.249 3.960 -0.001 0.000 0.291 290 G C -1.378 173.614 174.900 0.154 0.000 1.435 290 G CA -0.638 44.496 45.100 0.055 0.000 0.826 290 G HN 0.408 nan 8.290 nan 0.000 0.491 291 E N -0.342 119.935 120.200 0.128 0.000 2.452 291 E HA 0.396 4.745 4.350 -0.001 0.000 0.261 291 E C -0.755 176.023 176.600 0.298 0.000 0.987 291 E CA 0.891 57.413 56.400 0.205 0.000 0.926 291 E CB 0.483 30.340 29.700 0.261 0.000 0.934 291 E HN 0.589 nan 8.360 nan 0.000 0.452 292 Y N 0.403 120.805 120.300 0.169 0.000 2.687 292 Y HA 0.347 4.897 4.550 -0.001 0.000 0.338 292 Y C -2.208 173.679 175.900 -0.022 0.000 1.189 292 Y CA -1.417 56.662 58.100 -0.035 0.000 1.097 292 Y CB 0.801 39.231 38.460 -0.050 0.000 1.342 292 Y HN 0.631 nan 8.280 nan 0.000 0.461 293 W N 6.709 127.714 121.300 -0.491 0.000 2.538 293 W HA 0.425 5.085 4.660 -0.001 0.000 0.322 293 W C -0.479 175.916 176.519 -0.207 0.000 1.028 293 W CA -1.139 55.891 57.345 -0.526 0.000 1.228 293 W CB 2.264 30.940 29.460 -1.306 0.000 1.356 293 W HN 0.948 nan 8.180 nan 0.000 0.452 294 L N 5.722 126.676 121.223 -0.449 0.000 2.362 294 L HA 0.186 4.525 4.340 -0.001 0.000 0.219 294 L C 0.830 177.406 176.870 -0.489 0.000 1.134 294 L CA 2.040 56.706 54.840 -0.290 0.000 0.807 294 L CB -0.567 41.376 42.059 -0.194 0.000 0.927 294 L HN 0.696 nan 8.230 nan 0.000 0.447 295 G N -0.958 107.292 108.800 -0.916 0.000 3.039 295 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.686 295 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.686 295 G C 0.127 174.777 174.900 -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 1.008 119.541 118.700 -0.279 0.000 2.060 296 N HA -0.128 4.612 4.740 -0.001 0.000 0.195 296 N C 1.714 177.083 175.510 -0.234 0.000 1.028 296 N CA 1.947 54.678 53.050 -0.532 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 0.736 121.109 120.400 -0.045 0.000 2.077 297 D HA -0.082 4.557 4.640 -0.001 0.000 0.196 297 D C 1.833 178.119 176.300 -0.023 0.000 0.986 297 D CA 1.050 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 0.399 120.710 120.400 -0.148 0.000 2.173 298 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 298 K C 2.147 178.704 176.600 -0.072 0.000 1.046 298 K CA 0.812 56.966 56.287 -0.222 0.000 0.929 298 K CB -0.061 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 -0.084 120.421 120.570 -0.109 0.000 2.296 299 I HA -0.213 3.956 4.170 -0.001 0.000 0.242 299 I C 2.326 178.457 176.117 0.024 0.000 1.087 299 I CA 1.094 62.371 61.300 -0.039 0.000 1.393 299 I CB -0.568 37.358 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 4.190 4.470 -0.001 0.000 0.232 300 S C 1.986 176.613 174.600 0.044 0.000 1.025 300 S CA 1.170 59.403 58.200 0.056 0.000 0.993 300 S CB -0.571 62.738 63.200 0.183 0.000 0.808 300 S HN 0.461 nan 8.310 nan 0.000 0.478 301 Q N 0.788 120.623 119.800 0.058 0.000 2.224 301 Q HA 0.038 4.377 4.340 -0.001 0.000 0.203 301 Q C 2.041 178.084 176.000 0.073 0.000 0.970 301 Q CA 1.081 56.924 55.803 0.066 0.000 0.865 301 Q CB -0.158 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 -0.111 121.162 121.223 0.083 0.000 2.202 302 L HA -0.063 4.276 4.340 -0.001 0.000 0.205 302 L C 2.644 179.552 176.870 0.063 0.000 1.083 302 L CA 1.403 56.295 54.840 0.088 0.000 0.790 302 L CB -0.663 41.468 42.059 0.121 0.000 0.942 302 L HN 0.260 nan 8.230 nan 0.000 0.452 303 T N -2.258 112.325 114.554 0.048 0.000 2.777 303 T HA -0.189 4.160 4.350 -0.001 0.000 0.266 303 T C 1.944 176.643 174.700 -0.002 0.000 1.040 303 T CA 0.797 62.907 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 0.215 120.713 120.500 -0.004 0.000 2.285 304 R HA 0.254 4.594 4.340 -0.001 0.000 0.213 304 R C 2.333 178.641 176.300 0.013 0.000 1.068 304 R CA 0.831 56.932 56.100 0.001 0.000 1.004 304 R CB -0.449 29.853 30.300 0.004 0.000 0.873 304 R HN 0.444 nan 8.270 nan 0.000 0.467 305 M N -0.011 119.602 119.600 0.021 0.000 2.549 305 M HA 0.002 4.482 4.480 -0.001 0.000 0.260 305 M C 0.191 176.501 176.300 0.016 0.000 1.076 305 M CA 0.905 56.219 55.300 0.023 0.000 1.090 305 M CB 0.492 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 -0.106 108.700 108.800 0.010 0.000 2.347 306 G HA2 0.077 4.036 3.960 -0.001 0.000 0.321 306 G HA3 0.077 4.036 3.960 -0.001 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 0.020 nan 8.290 nan 0.000 0.637 307 P HA 0.122 nan 4.420 nan 0.000 0.257 307 P C -0.184 177.122 177.300 0.010 0.000 1.153 307 P CA 0.832 63.944 63.100 0.020 0.000 0.762 307 P CB 0.080 31.789 31.700 0.015 0.000 0.743 308 T N 3.069 117.668 114.554 0.074 0.000 2.840 308 T HA 0.314 4.663 4.350 -0.001 0.000 0.287 308 T C 0.052 174.848 174.700 0.161 0.000 0.991 308 T CA -0.770 61.385 62.100 0.092 0.000 0.964 308 T CB 1.551 70.502 68.868 0.138 0.000 0.954 308 T HN 0.449 nan 8.240 nan 0.000 0.438 309 E N 3.077 123.334 120.200 0.094 0.000 2.283 309 E HA 0.637 4.986 4.350 -0.001 0.000 0.271 309 E C -1.162 175.478 176.600 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 3.298 124.508 121.223 -0.022 0.000 2.409 310 L HA 0.449 4.788 4.340 -0.001 0.000 0.272 310 L C -1.924 174.740 176.870 -0.343 0.000 0.980 310 L CA -0.903 53.832 54.840 -0.176 0.000 0.826 310 L CB 1.775 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 6.223 127.141 121.223 -0.509 0.000 2.346 311 L HA 0.709 5.049 4.340 -0.001 0.000 0.276 311 L C -1.320 175.307 176.870 -0.405 0.000 1.006 311 L CA -0.195 54.290 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 4.301 124.710 120.570 -0.269 0.000 2.439 312 I HA 0.393 4.562 4.170 -0.001 0.000 0.283 312 I C -0.571 175.346 176.117 -0.334 0.000 1.023 312 I CA -0.436 60.712 61.300 -0.253 0.000 1.100 312 I CB 1.628 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 7.404 127.411 120.200 -0.322 0.000 2.222 313 E HA 0.769 5.118 4.350 -0.001 0.000 0.267 313 E C -0.630 175.797 176.600 -0.288 0.000 0.963 313 E CA -0.831 55.378 56.400 -0.320 0.000 0.837 313 E CB 2.144 31.679 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 5.047 4.480 -0.001 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 0.872 121.103 120.200 0.052 0.000 2.317 315 E HA 0.434 4.783 4.350 -0.001 0.000 0.270 315 E C -1.473 175.229 176.600 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 1.601 122.159 120.400 0.263 0.000 2.380 316 D HA 0.068 4.707 4.640 -0.001 0.000 0.254 316 D C 0.015 176.349 176.300 0.057 0.000 1.288 316 D CA 0.143 54.276 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 -0.359 120.995 121.300 0.089 0.000 3.220 317 W HA 0.158 4.817 4.660 -0.001 0.000 0.328 317 W C 1.654 178.173 176.519 -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 4.668 4.320 -0.001 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 32.981 32.500 0.091 0.000 0.836 318 K HN 0.168 nan 8.250 nan 0.000 0.490 319 G N 1.115 109.960 108.800 0.076 0.000 3.006 319 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.195 319 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.195 319 G C -0.361 174.584 174.900 0.074 0.000 1.034 319 G CA -0.244 44.884 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 5.096 4.640 -0.001 0.000 0.233 320 D C 0.379 176.796 176.300 0.195 0.000 1.233 320 D CA 1.119 55.232 54.000 0.187 0.000 0.881 320 D CB 0.496 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 -0.057 120.372 120.400 0.049 0.000 2.557 321 K HA 0.556 4.875 4.320 -0.001 0.000 0.261 321 K C -1.793 174.589 176.600 -0.363 0.000 0.932 321 K CA -0.764 55.446 56.287 -0.129 0.000 0.829 321 K CB 1.458 33.899 32.500 -0.098 0.000 1.358 321 K HN 0.272 nan 8.250 nan 0.000 0.430 322 V N -0.461 119.088 119.914 -0.609 0.000 3.114 322 V HA 0.708 4.828 4.120 -0.001 0.000 0.308 322 V C -1.411 174.373 176.094 -0.517 0.000 1.168 322 V CA -1.030 60.881 62.300 -0.647 0.000 1.015 322 V CB 1.699 32.895 31.823 -1.046 0.000 1.050 322 V HN 0.896 nan 8.190 nan 0.000 0.433 323 K N 1.668 121.831 120.400 -0.394 0.000 2.350 323 K HA 0.990 5.309 4.320 -0.001 0.000 0.241 323 K C -0.780 175.686 176.600 -0.223 0.000 0.994 323 K CA -0.607 55.490 56.287 -0.316 0.000 0.839 323 K CB 2.563 34.918 32.500 -0.241 0.000 1.244 323 K HN 1.450 nan 8.250 nan 0.000 0.443 324 A N 1.852 124.593 122.820 -0.133 0.000 2.499 324 A HA 0.293 4.612 4.320 -0.001 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 2.253 121.320 119.070 -0.005 0.000 2.488 325 H HA 0.660 5.216 4.556 -0.001 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 30.319 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 4.910 4.550 -0.001 0.000 0.347 326 Y C 1.108 177.216 175.900 0.346 0.000 0.987 326 Y CA -0.754 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 -0.251 108.801 108.800 0.419 0.000 3.575 327 G HA2 0.354 4.313 3.960 -0.001 0.000 0.273 327 G HA3 0.354 4.313 3.960 -0.001 0.000 0.273 327 G C 0.747 175.838 174.900 0.317 0.000 1.053 327 G CA 0.250 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 0.016 109.002 108.800 0.310 0.000 3.829 328 G HA2 0.238 4.197 3.960 -0.001 0.000 0.279 328 G HA3 0.238 4.197 3.960 -0.001 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 4.150 124.144 119.950 0.074 0.000 2.580 329 F HA 0.330 4.856 4.527 -0.002 0.000 0.398 329 F C 0.571 176.360 175.800 -0.020 0.000 1.023 329 F CA 0.790 58.784 58.000 -0.011 0.000 1.188 329 F CB 0.584 39.576 39.000 -0.013 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 4.800 4.350 -0.001 0.000 0.330 330 T C -1.087 173.318 174.700 -0.492 0.000 0.877 330 T CA -0.970 60.876 62.100 -0.423 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 3.314 122.901 119.914 -0.545 0.000 2.461 331 V HA 0.399 4.518 4.120 -0.001 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 -0.294 0.000 0.955 331 V CB 1.136 32.856 31.823 -0.171 0.000 0.988 331 V HN 0.892 nan 8.190 nan 0.000 0.471 332 Q N 3.661 123.464 119.800 0.005 0.000 2.700 332 Q HA 0.137 4.476 4.340 -0.001 0.000 0.191 332 Q C 0.580 176.609 176.000 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 -0.926 117.746 118.700 -0.046 0.000 2.448 333 N HA 0.020 4.759 4.740 -0.001 0.000 0.274 333 N C 0.273 175.467 175.510 -0.526 0.000 1.239 333 N CA -0.175 52.788 53.050 -0.146 0.000 0.982 333 N CB 0.083 38.518 38.487 -0.086 0.000 1.199 333 N HN 0.735 nan 8.380 nan 0.000 0.576 334 E N -0.543 119.204 120.200 -0.755 0.000 2.118 334 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 334 E C 1.616 177.988 176.600 -0.379 0.000 0.992 334 E CA 1.301 57.142 56.400 -0.932 0.000 0.804 334 E CB -0.331 29.168 29.700 -0.335 0.000 0.741 334 E HN 0.667 nan 8.360 nan 0.000 0.458 335 A N 0.899 123.577 122.820 -0.237 0.000 1.986 335 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 335 A C 1.459 178.942 177.584 -0.168 0.000 1.171 335 A CA 1.794 53.741 52.037 -0.150 0.000 0.640 335 A CB -0.496 18.446 19.000 -0.097 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 -0.001 0.000 0.242 336 N C -0.646 174.700 175.510 -0.274 0.000 1.141 336 N CA -0.212 52.725 53.050 -0.190 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 0.263 120.508 120.400 -0.259 0.000 3.071 337 K HA -0.242 4.077 4.320 -0.001 0.000 0.265 337 K C -0.849 175.912 176.600 0.268 0.000 1.060 337 K CA 0.467 56.716 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 -1.324 119.091 120.300 0.191 0.000 3.617 338 Y HA -0.302 4.247 4.550 -0.002 0.000 0.215 338 Y C 1.064 177.192 175.900 0.379 0.000 1.178 338 Y CA 1.530 59.763 58.100 0.223 0.000 1.517 338 Y CB -2.137 36.407 38.460 0.140 0.000 1.457 338 Y HN 0.510 nan 8.280 nan 0.000 0.615 339 Q N 1.012 121.047 119.800 0.391 0.000 2.436 339 Q HA 0.030 4.369 4.340 -0.001 0.000 0.326 339 Q C 0.479 176.514 176.000 0.058 0.000 1.079 339 Q CA 0.204 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 2.551 122.960 120.570 -0.269 0.000 2.713 340 I HA 0.327 4.496 4.170 -0.001 0.000 0.300 340 I C -0.669 175.203 176.117 -0.407 0.000 1.009 340 I CA -0.028 60.819 61.300 -0.754 0.000 1.305 340 I CB 1.459 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 5.832 121.300 115.700 -0.386 0.000 2.428 341 S HA 0.377 4.846 4.470 -0.001 0.000 0.269 341 S C -0.992 173.547 174.600 -0.101 0.000 1.026 341 S CA -0.631 57.460 58.200 -0.181 0.000 1.019 341 S CB 0.481 63.614 63.200 -0.111 0.000 1.191 341 S HN 0.608 nan 8.310 nan 0.000 0.429 342 V N 2.721 122.638 119.914 0.005 0.000 3.193 342 V HA 0.751 4.870 4.120 -0.001 0.000 0.320 342 V C 0.330 176.542 176.094 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 -0.843 118.017 118.700 0.267 0.000 1.885 343 N HA 0.204 4.943 4.740 -0.001 0.000 0.229 343 N C -0.580 175.044 175.510 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 1.097 121.629 120.400 0.220 0.000 2.723 344 K HA 0.187 4.506 4.320 -0.001 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 -0.177 0.000 2.314 345 Y HA 0.605 5.154 4.550 -0.001 0.000 0.334 345 Y C -0.419 175.348 175.900 -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 2.755 122.552 120.500 -1.171 0.000 3.070 346 R HA 0.502 4.841 4.340 -0.001 0.000 0.249 346 R C -1.392 174.335 176.300 -0.955 0.000 1.124 346 R CA 0.261 55.802 56.100 -0.931 0.000 1.111 346 R CB 0.628 30.638 30.300 -0.483 0.000 1.268 346 R HN 1.209 nan 8.270 nan 0.000 0.466 347 G N 0.351 108.681 108.800 -0.784 0.000 2.359 347 G HA2 0.041 4.000 3.960 -0.001 0.000 0.293 347 G HA3 0.041 4.000 3.960 -0.001 0.000 0.293 347 G C 0.007 174.806 174.900 -0.167 0.000 1.300 347 G CA -0.031 44.840 45.100 -0.382 0.000 0.888 347 G HN 0.529 nan 8.290 nan 0.000 0.541 348 T N -2.331 112.149 114.554 -0.124 0.000 3.040 348 T HA 0.525 4.874 4.350 -0.001 0.000 0.250 348 T C 1.999 176.589 174.700 -0.183 0.000 1.058 348 T CA 1.521 63.542 62.100 -0.130 0.000 0.988 348 T CB 0.793 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 1.374 124.102 122.820 -0.153 0.000 2.030 349 A HA 0.662 4.981 4.320 -0.001 0.000 0.215 349 A C 1.414 179.105 177.584 0.178 0.000 1.164 349 A CA 0.410 52.292 52.037 -0.257 0.000 0.697 349 A CB -0.606 18.033 19.000 -0.602 0.000 0.827 349 A HN 1.426 nan 8.150 nan 0.000 0.457 350 G N -0.561 108.444 108.800 0.341 0.000 3.233 350 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.686 350 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.686 350 G C -0.492 174.467 174.900 0.099 0.000 1.153 350 G CA -0.195 45.079 45.100 0.291 0.000 0.853 350 G HN 0.557 nan 8.290 nan 0.000 0.582 351 N N 1.336 119.711 118.700 -0.542 0.000 2.744 351 N HA 0.428 5.168 4.740 -0.001 0.000 0.290 351 N C 1.657 177.099 175.510 -0.113 0.000 1.206 351 N CA 0.792 53.416 53.050 -0.711 0.000 1.119 351 N CB 0.138 38.050 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 4.244 4.320 -0.001 0.000 0.214 352 A C 1.994 179.587 177.584 0.014 0.000 1.187 352 A CA 0.716 52.686 52.037 -0.112 0.000 0.614 352 A CB -0.424 18.201 19.000 -0.625 0.000 0.826 352 A HN 0.638 nan 8.150 nan 0.000 0.442 353 L N -0.673 120.613 121.223 0.105 0.000 2.051 353 L HA -0.237 4.102 4.340 -0.001 0.000 0.214 353 L C 2.620 179.599 176.870 0.182 0.000 1.076 353 L CA 2.135 57.095 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 4.734 4.480 -0.001 0.000 0.302 354 M C -0.218 176.114 176.300 0.053 0.000 1.051 354 M CA 0.428 55.790 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 0.032 0.000 2.527 355 D HA 0.357 4.996 4.640 -0.001 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 1.428 110.213 108.800 -0.025 0.000 2.740 356 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.250 356 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.250 356 G C 0.306 175.182 174.900 -0.040 0.000 1.358 356 G CA -0.331 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 -0.001 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 19.454 19.000 -0.028 0.000 1.019 357 A HN 2.280 nan 8.150 nan 0.000 0.490 358 S N 1.071 116.789 115.700 0.030 0.000 2.561 358 S HA -0.075 4.394 4.470 -0.001 0.000 0.225 358 S C 1.146 175.767 174.600 0.035 0.000 0.977 358 S CA 0.922 59.146 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 0.169 119.987 119.800 0.030 0.000 2.424 359 Q HA 0.341 4.680 4.340 -0.001 0.000 0.204 359 Q C 0.189 176.197 176.000 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 -0.160 121.066 121.223 0.005 0.000 2.492 360 L HA 0.629 4.968 4.340 -0.001 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 0.709 42.759 42.059 -0.014 0.000 1.441 360 L HN 0.233 nan 8.230 nan 0.000 0.493 361 M N -1.656 117.943 119.600 -0.003 0.000 2.732 361 M HA 0.632 5.111 4.480 -0.001 0.000 0.272 361 M C 0.125 176.424 176.300 -0.003 0.000 1.203 361 M CA -0.145 55.155 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 1.191 109.991 108.800 -0.001 0.000 2.556 362 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.283 362 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.283 362 G C 0.267 175.164 174.900 -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 4.282 4.350 -0.001 0.000 0.194 363 E C 2.326 178.920 176.600 -0.011 0.000 0.989 363 E CA 0.804 57.201 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 0.933 119.627 118.700 -0.011 0.000 2.069 364 N HA -0.208 4.531 4.740 -0.001 0.000 0.191 364 N C 2.038 177.532 175.510 -0.026 0.000 1.031 364 N CA 0.852 53.892 53.050 -0.017 0.000 0.852 364 N CB -0.105 38.373 38.487 -0.014 0.000 1.018 364 N HN 0.071 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 -0.001 0.000 0.233 365 R C 2.239 178.520 176.300 -0.032 0.000 1.137 365 R CA 1.917 58.003 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 -1.260 113.280 114.554 -0.023 0.000 3.118 366 T HA -0.089 4.260 4.350 -0.001 0.000 0.269 366 T C 1.339 176.017 174.700 -0.036 0.000 1.166 366 T CA 0.850 62.935 62.100 -0.025 0.000 1.073 366 T CB 0.029 68.889 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 4.723 4.480 -0.001 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 32.507 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 4.682 4.350 -0.001 0.000 0.266 368 T C 0.491 174.980 174.700 -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 3.527 123.970 120.570 -0.212 0.000 2.587 369 I HA 0.139 4.308 4.170 -0.001 0.000 0.284 369 I C 1.497 177.493 176.117 -0.203 0.000 1.134 369 I CA -0.100 61.109 61.300 -0.152 0.000 1.410 369 I CB 0.311 38.276 38.000 -0.059 0.000 1.392 369 I HN 0.258 nan 8.210 nan 0.000 0.545 370 H N 3.559 122.652 119.070 0.039 0.000 2.482 370 H HA 0.048 4.603 4.556 -0.001 0.000 0.286 370 H C 0.908 176.204 175.328 -0.053 0.000 1.017 370 H CA 0.105 56.174 56.048 0.035 0.000 1.322 370 H CB 0.104 29.921 29.762 0.091 0.000 1.426 370 H HN 0.544 nan 8.280 nan 0.000 0.546 371 N N 0.974 119.700 118.700 0.044 0.000 2.357 371 N HA -0.097 4.642 4.740 -0.001 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 -0.282 3.678 3.960 -0.001 0.000 0.260 372 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.260 372 G C 0.121 174.978 174.900 -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 0.506 120.083 119.600 -0.038 0.000 2.277 373 M HA 0.716 5.195 4.480 -0.001 0.000 0.350 373 M C 0.416 176.916 176.300 0.333 0.000 1.180 373 M CA -1.085 54.235 55.300 0.034 0.000 1.103 373 M CB 0.305 32.975 32.600 0.118 0.000 1.577 373 M HN 0.023 nan 8.290 nan 0.000 0.459 374 F N 2.031 122.145 119.950 0.272 0.000 2.435 374 F HA 0.255 4.781 4.527 -0.001 0.000 0.316 374 F C 0.004 176.113 175.800 0.516 0.000 1.220 374 F CA -0.738 57.497 58.000 0.392 0.000 1.241 374 F CB -0.015 39.141 39.000 0.261 0.000 1.234 374 F HN 0.362 nan 8.300 nan 0.000 0.569 375 F N 1.399 121.656 119.950 0.513 0.000 2.404 375 F HA 0.476 5.002 4.527 -0.001 0.000 0.354 375 F C -0.133 175.792 175.800 0.210 0.000 1.122 375 F CA -0.451 57.517 58.000 -0.053 0.000 1.080 375 F CB 0.580 39.321 39.000 -0.432 0.000 1.131 375 F HN 0.367 nan 8.300 nan 0.000 0.471 376 S N 2.944 118.551 115.700 -0.155 0.000 2.566 376 S HA 0.883 5.352 4.470 -0.001 0.000 0.298 376 S C -0.502 174.027 174.600 -0.119 0.000 1.083 376 S CA -0.651 57.597 58.200 0.080 0.000 0.978 376 S CB 1.775 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 -1.332 113.298 114.554 0.126 0.000 2.907 377 T HA 0.446 4.795 4.350 -0.001 0.000 0.290 377 T C 0.525 175.314 174.700 0.148 0.000 1.066 377 T CA -0.791 61.369 62.100 0.099 0.000 1.012 377 T CB 0.443 69.451 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 4.601 4.550 -0.001 0.000 0.296 378 Y C 1.130 177.081 175.900 0.085 0.000 1.150 378 Y CA 1.186 59.318 58.100 0.055 0.000 1.348 378 Y CB -0.555 37.934 38.460 0.048 0.000 0.983 378 Y HN 0.672 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 4.780 4.640 -0.001 0.000 0.215 379 D C 0.046 176.370 176.300 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 1.652 122.216 120.500 0.107 0.000 3.009 380 R HA 0.116 4.455 4.340 -0.001 0.000 0.278 380 R C -1.812 174.564 176.300 0.126 0.000 1.515 380 R CA -0.424 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 2.590 123.083 120.400 0.156 0.000 2.351 381 D HA 0.141 4.780 4.640 -0.001 0.000 0.251 381 D C -0.080 176.233 176.300 0.023 0.000 1.137 381 D CA -0.289 53.769 54.000 0.096 0.000 0.879 381 D CB 0.961 41.963 40.800 0.337 0.000 1.181 381 D HN 0.346 nan 8.370 nan 0.000 0.448 382 N N 1.418 119.971 118.700 -0.245 0.000 2.471 382 N HA 0.042 4.781 4.740 -0.001 0.000 0.270 382 N C -0.945 174.376 175.510 -0.314 0.000 1.490 382 N CA -0.333 52.652 53.050 -0.107 0.000 0.850 382 N CB 0.518 39.177 38.487 0.286 0.000 1.411 382 N HN 0.530 nan 8.380 nan 0.000 0.488 383 D N -1.105 118.750 120.400 -0.908 0.000 2.469 383 D HA 0.243 4.882 4.640 -0.001 0.000 0.278 383 D C 1.299 177.313 176.300 -0.476 0.000 1.231 383 D CA -0.472 53.156 54.000 -0.619 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 -0.147 0.000 3.562 384 G HA2 0.267 4.226 3.960 -0.001 0.000 0.279 384 G HA3 0.267 4.226 3.960 -0.001 0.000 0.279 384 G C 0.317 175.396 174.900 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 0.193 121.512 121.300 0.032 0.000 2.048 385 W HA 0.736 5.395 4.660 -0.002 0.000 0.572 385 W C -0.611 175.920 176.519 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 29.837 29.460 0.021 0.000 2.444 385 W HN 0.029 nan 8.180 nan 0.000 0.765 386 L N -1.599 119.600 121.223 -0.040 0.000 2.549 386 L HA 0.372 4.711 4.340 -0.001 0.000 0.259 386 L C -0.566 176.045 176.870 -0.431 0.000 0.934 386 L CA -0.990 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 -0.001 0.000 0.266 387 T C 0.372 174.960 174.700 -0.186 0.000 0.939 387 T CA 0.910 62.800 62.100 -0.350 0.000 1.199 387 T CB -0.740 67.957 68.868 -0.286 0.000 0.899 387 T HN 1.006 nan 8.240 nan 0.000 0.555 388 S N 1.993 117.608 115.700 -0.142 0.000 2.815 388 S HA 0.302 4.771 4.470 -0.001 0.000 0.296 388 S C -1.613 172.963 174.600 -0.040 0.000 1.224 388 S CA -1.226 56.931 58.200 -0.073 0.000 0.938 388 S CB 0.746 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 0.192 4.832 4.640 -0.001 0.000 0.265 389 D C -1.893 174.419 176.300 0.019 0.000 1.284 389 D CA -0.539 53.462 54.000 0.003 0.000 0.944 389 D CB 0.395 41.199 40.800 0.008 0.000 1.121 389 D HN 0.258 nan 8.370 nan 0.000 0.525 390 P HA -0.082 nan 4.420 nan 0.000 0.280 390 P C 0.968 178.295 177.300 0.045 0.000 1.359 390 P CA 0.423 63.554 63.100 0.052 0.000 0.744 390 P CB 0.060 31.786 31.700 0.044 0.000 1.236 391 R N -0.331 120.194 120.500 0.042 0.000 2.237 391 R HA -0.029 4.310 4.340 -0.001 0.000 0.219 391 R C 0.977 177.309 176.300 0.053 0.000 1.080 391 R CA 0.743 56.868 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 0.223 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 0.160 4.479 4.320 -0.001 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 1.210 33.774 32.500 0.107 0.000 1.111 392 K HN -0.130 nan 8.250 nan 0.000 0.431 393 Q N 4.656 124.522 119.800 0.110 0.000 2.548 393 Q HA 0.119 4.458 4.340 -0.001 0.000 0.232 393 Q C -0.255 175.702 176.000 -0.072 0.000 0.838 393 Q CA -0.637 55.234 55.803 0.113 0.000 1.032 393 Q CB 0.690 29.507 28.738 0.132 0.000 1.548 393 Q HN 0.862 nan 8.270 nan 0.000 0.479 394 c N 1.312 119.790 118.600 -0.203 0.000 2.403 394 c HA -0.032 4.537 4.570 -0.001 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 -0.388 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 0.553 115.941 115.700 -0.519 0.000 2.622 395 S HA 0.360 4.829 4.470 -0.001 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 -0.148 62.875 63.200 -0.296 0.000 1.007 395 S HN 0.260 nan 8.310 nan 0.000 0.478 396 K N 2.019 122.347 120.400 -0.120 0.000 2.627 396 K HA 0.301 4.620 4.320 -0.001 0.000 0.269 396 K C 0.542 177.072 176.600 -0.117 0.000 1.029 396 K CA -0.687 55.509 56.287 -0.152 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 0.809 120.887 120.200 -0.202 0.000 2.459 397 E HA -0.187 4.162 4.350 -0.001 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 -0.199 0.000 0.952 397 E HN 0.488 nan 8.360 nan 0.000 0.448 398 D N 0.859 120.844 120.400 -0.692 0.000 2.903 398 D HA -0.187 4.452 4.640 -0.001 0.000 0.228 398 D C -0.309 175.941 176.300 -0.083 0.000 1.178 398 D CA 1.340 55.159 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 -1.256 107.519 108.800 -0.041 0.000 2.425 399 G HA2 0.574 4.533 3.960 -0.001 0.000 0.302 399 G HA3 0.574 4.533 3.960 -0.001 0.000 0.302 399 G C 0.645 175.649 174.900 0.174 0.000 1.159 399 G CA -0.247 44.894 45.100 0.067 0.000 0.865 399 G HN 0.305 nan 8.290 nan 0.000 0.515 400 G N -0.877 108.015 108.800 0.153 0.000 2.544 400 G HA2 0.491 4.450 3.960 -0.001 0.000 0.242 400 G HA3 0.491 4.450 3.960 -0.001 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 0.182 0.000 0.840 400 G HN 0.841 nan 8.290 nan 0.000 0.578 401 G N -0.045 108.570 108.800 -0.309 0.000 2.322 401 G HA2 0.529 4.488 3.960 -0.001 0.000 0.309 401 G HA3 0.529 4.488 3.960 -0.001 0.000 0.309 401 G C -0.881 173.220 174.900 -1.333 0.000 1.121 401 G CA -0.571 43.935 45.100 -0.988 0.000 0.886 401 G HN 0.634 nan 8.290 nan 0.000 0.447 402 W N 3.261 123.483 121.300 -1.796 0.000 2.989 402 W HA 0.314 4.973 4.660 -0.001 0.000 0.344 402 W C -1.370 174.309 176.519 -1.400 0.000 1.233 402 W CA -1.368 54.921 57.345 -1.760 0.000 1.187 402 W CB 1.048 29.692 29.460 -1.360 0.000 1.443 402 W HN 0.433 nan 8.180 nan 0.000 0.573 403 W N 4.562 125.164 121.300 -1.165 0.000 2.110 403 W HA 0.158 4.817 4.660 -0.001 0.000 0.450 403 W C -0.874 175.521 176.519 -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 2.063 122.449 120.300 0.143 0.000 2.301 404 Y HA 0.104 4.653 4.550 -0.001 0.000 0.328 404 Y C 0.750 176.700 175.900 0.084 0.000 1.242 404 Y CA 0.127 58.360 58.100 0.222 0.000 1.323 404 Y CB 0.888 39.387 38.460 0.066 0.000 1.266 404 Y HN 0.225 nan 8.280 nan 0.000 0.527 405 N N 1.853 120.694 118.700 0.234 0.000 2.599 405 N HA 0.218 4.957 4.740 -0.001 0.000 0.283 405 N C -0.846 174.682 175.510 0.029 0.000 1.160 405 N CA -0.660 52.419 53.050 0.048 0.000 0.869 405 N CB 0.652 39.120 38.487 -0.031 0.000 1.448 405 N HN 0.529 nan 8.380 nan 0.000 0.535 406 R N 2.254 122.765 120.500 0.019 0.000 3.701 406 R HA -0.262 4.077 4.340 -0.001 0.000 0.276 406 R C 0.270 176.586 176.300 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 -3.156 115.507 118.600 0.104 0.000 5.881 407 c HA -0.209 4.360 4.570 -0.001 0.000 0.328 407 c C 0.383 174.743 174.090 0.449 0.000 2.431 407 c CA 1.005 57.500 56.329 0.276 0.000 2.196 407 c CB -1.246 41.357 42.510 0.154 0.000 3.236 407 c HN 0.903 nan 8.230 nan 0.000 0.263 408 H N -0.533 118.619 119.070 0.138 0.000 2.935 408 H HA 0.586 5.141 4.556 -0.001 0.000 0.297 408 H C -0.217 175.149 175.328 0.062 0.000 1.423 408 H CA 0.119 56.262 56.048 0.157 0.000 1.161 408 H CB 0.939 30.911 29.762 0.350 0.000 1.841 408 H HN 1.261 nan 8.280 nan 0.000 0.506 409 A N 0.619 123.623 122.820 0.307 0.000 2.026 409 A HA 0.730 5.049 4.320 -0.001 0.000 0.198 409 A C 0.661 178.254 177.584 0.014 0.000 1.390 409 A CA 0.809 52.901 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 -0.160 122.677 122.820 0.029 0.000 2.475 410 A HA 0.676 4.995 4.320 -0.001 0.000 0.301 410 A C -1.246 175.870 177.584 -0.780 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 -1.109 0.000 1.288 410 A HN 0.178 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 5.067 4.740 -0.001 0.000 0.238 411 N C -2.735 172.295 175.510 -0.800 0.000 1.351 411 N CA -1.363 50.962 53.050 -1.209 0.000 0.751 411 N CB 1.646 39.595 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 0.995 63.863 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 -0.795 117.636 118.700 -0.449 0.000 2.320 413 N HA 0.126 4.865 4.740 -0.001 0.000 0.237 413 N C 0.982 176.334 175.510 -0.264 0.000 1.129 413 N CA 0.116 52.937 53.050 -0.382 0.000 0.854 413 N CB -0.037 38.457 38.487 0.011 0.000 1.083 413 N HN 0.062 nan 8.380 nan 0.000 0.504 414 G N 0.192 108.803 108.800 -0.315 0.000 2.588 414 G HA2 0.205 4.164 3.960 -0.001 0.000 0.278 414 G HA3 0.205 4.164 3.960 -0.001 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 -1.136 119.249 120.500 -0.191 0.000 2.539 415 R HA 0.068 4.408 4.340 -0.001 0.000 0.275 415 R C -1.087 174.977 176.300 -0.394 0.000 1.077 415 R CA -0.343 55.583 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 3.327 123.408 120.300 -0.366 0.000 2.714 416 Y HA 0.122 4.671 4.550 -0.001 0.000 0.333 416 Y C -0.778 175.003 175.900 -0.197 0.000 1.220 416 Y CA -0.426 57.554 58.100 -0.200 0.000 1.513 416 Y CB -0.293 38.160 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 -0.001 0.000 0.331 417 Y C 0.412 176.210 175.900 -0.170 0.000 1.157 417 Y CA -0.420 57.573 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 3.773 124.992 121.300 -0.136 0.000 2.311 418 W HA 0.379 5.038 4.660 -0.002 0.000 0.310 418 W C 0.263 176.190 176.519 -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 4.581 111.602 108.800 -2.965 0.000 2.587 419 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.274 419 G HA3 -0.110 3.849 3.960 -0.001 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 1.409 nan 8.290 nan 0.000 0.529 420 G N 0.930 108.281 108.800 -2.414 0.000 3.356 420 G HA2 -0.433 3.526 3.960 -0.001 0.000 0.377 420 G HA3 -0.433 3.526 3.960 -0.001 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 1.368 120.991 119.800 -0.294 0.000 2.239 421 Q HA 0.304 4.644 4.340 -0.001 0.000 0.286 421 Q C -0.330 175.674 176.000 0.005 0.000 1.102 421 Q CA 0.644 56.446 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 -1.263 118.962 120.300 -0.124 0.000 2.545 422 Y HA 0.700 5.249 4.550 -0.001 0.000 0.348 422 Y C -0.453 175.468 175.900 0.035 0.000 1.002 422 Y CA -1.380 56.600 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 0.186 114.722 114.554 -0.031 0.000 2.912 423 T HA 0.217 4.566 4.350 -0.001 0.000 0.288 423 T C 0.729 175.404 174.700 -0.042 0.000 1.030 423 T CA -0.475 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 1.160 nan 8.240 nan 0.000 0.480 424 W N 2.950 124.011 121.300 -0.398 0.000 2.313 424 W HA -0.213 4.445 4.660 -0.002 0.000 0.293 424 W C 0.455 176.991 176.519 0.029 0.000 1.216 424 W CA 2.075 59.353 57.345 -0.111 0.000 1.223 424 W CB -1.492 27.743 29.460 -0.376 0.000 1.138 424 W HN 0.866 nan 8.180 nan 0.000 0.535 425 D N -0.107 119.472 120.400 -1.368 0.000 2.363 425 D HA -0.091 4.548 4.640 -0.001 0.000 0.220 425 D C 1.917 177.930 176.300 -0.478 0.000 0.994 425 D CA 1.042 54.317 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 0.269 119.723 119.600 -0.244 0.000 2.615 426 M HA 0.269 4.748 4.480 -0.001 0.000 0.262 426 M C 0.993 177.337 176.300 0.073 0.000 1.198 426 M CA -0.078 55.187 55.300 -0.059 0.000 1.165 426 M CB 0.389 32.984 32.600 -0.009 0.000 1.310 426 M HN 0.021 nan 8.290 nan 0.000 0.494 427 A N 1.392 124.300 122.820 0.146 0.000 2.511 427 A HA 0.027 4.346 4.320 -0.001 0.000 0.242 427 A C 1.165 178.801 177.584 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 0.378 120.767 120.400 -0.019 0.000 2.286 428 K HA -0.177 4.142 4.320 -0.001 0.000 0.203 428 K C 0.237 176.517 176.600 -0.533 0.000 1.045 428 K CA 1.915 57.999 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 -2.473 116.664 119.070 0.113 0.000 3.182 429 H HA 0.163 4.718 4.556 -0.002 0.000 0.254 429 H C 0.493 175.931 175.328 0.183 0.000 1.197 429 H CA 0.380 56.497 56.048 0.115 0.000 1.061 429 H CB 1.118 30.932 29.762 0.087 0.000 1.722 429 H HN 0.312 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 3.659 3.960 -0.001 0.000 0.273 430 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.273 430 G C 0.441 175.649 174.900 0.513 0.000 1.055 430 G CA 0.859 46.228 45.100 0.449 0.000 0.851 430 G HN 0.589 nan 8.290 nan 0.000 0.500 431 T N -3.503 111.294 114.554 0.404 0.000 2.883 431 T HA 0.595 4.945 4.350 -0.001 0.000 0.284 431 T C -0.453 174.259 174.700 0.021 0.000 1.041 431 T CA -0.364 61.890 62.100 0.257 0.000 1.007 431 T CB 2.096 71.090 68.868 0.210 0.000 1.220 431 T HN -0.092 nan 8.240 nan 0.000 0.552 432 D N 0.597 120.928 120.400 -0.115 0.000 2.713 432 D HA 0.232 4.871 4.640 -0.001 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 -0.265 0.000 1.084 432 D HN 0.380 nan 8.370 nan 0.000 0.495 433 D N 0.948 121.451 120.400 0.172 0.000 2.123 433 D HA -0.110 4.529 4.640 -0.001 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 40.885 40.800 0.238 0.000 0.954 433 D HN 0.442 nan 8.370 nan 0.000 0.455 434 G N 0.546 109.377 108.800 0.052 0.000 2.945 434 G HA2 0.067 4.026 3.960 -0.001 0.000 0.248 434 G HA3 0.067 4.026 3.960 -0.001 0.000 0.248 434 G C 0.135 174.951 174.900 -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 4.560 4.120 -0.001 0.000 0.267 435 V C 0.369 176.439 176.094 -0.040 0.000 1.047 435 V CA -0.408 61.798 62.300 -0.156 0.000 0.937 435 V CB 0.265 31.999 31.823 -0.148 0.000 0.999 435 V HN 0.619 nan 8.190 nan 0.000 0.472 436 V N 1.718 121.607 119.914 -0.042 0.000 3.130 436 V HA 0.616 4.736 4.120 -0.001 0.000 0.310 436 V C -1.064 175.161 176.094 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 3.296 124.673 121.300 0.128 0.000 2.534 437 W HA 0.398 5.058 4.660 -0.001 0.000 0.292 437 W C 0.320 176.958 176.519 0.198 0.000 1.027 437 W CA -0.633 56.817 57.345 0.174 0.000 1.304 437 W CB 1.935 31.544 29.460 0.247 0.000 1.187 437 W HN 0.653 nan 8.180 nan 0.000 0.356 438 M N 1.499 121.179 119.600 0.134 0.000 2.086 438 M HA -0.219 4.260 4.480 -0.001 0.000 0.261 438 M C 1.465 177.885 176.300 0.199 0.000 1.067 438 M CA 1.651 57.031 55.300 0.133 0.000 1.116 438 M CB -0.530 32.096 32.600 0.043 0.000 1.348 438 M HN 0.347 nan 8.290 nan 0.000 0.407 439 N N -0.748 118.076 118.700 0.206 0.000 2.430 439 N HA -0.192 4.547 4.740 -0.001 0.000 0.186 439 N C 1.204 176.986 175.510 0.453 0.000 1.032 439 N CA 1.118 54.337 53.050 0.281 0.000 0.893 439 N CB 0.010 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 4.897 4.660 -0.001 0.000 0.234 440 W C 1.479 178.080 176.519 0.137 0.000 2.184 440 W CA 0.487 57.966 57.345 0.224 0.000 2.184 440 W CB -0.631 28.955 29.460 0.210 0.000 1.620 440 W HN -0.417 nan 8.180 nan 0.000 0.510 441 K N 1.547 121.896 120.400 -0.085 0.000 2.555 441 K HA 0.211 4.530 4.320 -0.001 0.000 0.193 441 K C 0.802 177.348 176.600 -0.090 0.000 1.032 441 K CA 1.015 57.067 56.287 -0.391 0.000 1.004 441 K CB -0.811 31.373 32.500 -0.526 0.000 0.804 441 K HN 0.516 nan 8.250 nan 0.000 0.496 442 G N 0.580 109.421 108.800 0.069 0.000 2.693 442 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.226 442 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.226 442 G C -0.246 174.722 174.900 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 -1.644 114.120 115.700 0.106 0.000 2.669 443 S HA 0.512 4.981 4.470 -0.001 0.000 0.270 443 S C 0.370 175.035 174.600 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 63.311 63.200 0.032 0.000 0.987 443 S HN 1.611 nan 8.310 nan 0.000 0.552 444 W N -0.414 120.823 121.300 -0.106 0.000 4.141 444 W HA -0.219 4.441 4.660 -0.001 0.000 0.336 444 W C -0.564 175.840 176.519 -0.191 0.000 1.258 444 W CA 0.594 57.653 57.345 -0.477 0.000 0.747 444 W CB -2.044 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 5.068 4.550 -0.002 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 1.079 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 6.367 121.939 115.700 -0.214 0.000 2.499 446 S HA 0.438 4.907 4.470 -0.001 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 3.939 123.535 119.600 -0.007 0.000 2.184 447 M HA 0.283 4.762 4.480 -0.001 0.000 0.296 447 M C 1.713 177.932 176.300 -0.135 0.000 1.165 447 M CA 0.371 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 -0.001 0.000 0.198 448 R C -0.436 175.593 176.300 -0.452 0.000 0.986 448 R CA 0.906 56.313 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 -0.094 120.162 120.400 -0.241 0.000 2.546 449 K HA 0.379 4.698 4.320 -0.001 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 1.603 121.156 119.600 -0.078 0.000 2.323 450 M HA 0.302 4.781 4.480 -0.001 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 1.825 34.389 32.600 -0.060 0.000 1.879 450 M HN 0.770 nan 8.290 nan 0.000 0.491 451 S N 4.346 119.972 115.700 -0.124 0.000 2.667 451 S HA 0.852 5.321 4.470 -0.001 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 65.373 63.200 -0.152 0.000 1.132 451 S HN 0.827 nan 8.310 nan 0.000 0.492 452 M N 1.770 121.297 119.600 -0.122 0.000 1.949 452 M HA 0.310 4.789 4.480 -0.001 0.000 0.234 452 M C -0.998 175.194 176.300 -0.181 0.000 0.855 452 M CA -0.321 54.893 55.300 -0.143 0.000 0.800 452 M CB 1.325 33.906 32.600 -0.033 0.000 1.697 452 M HN 0.609 nan 8.290 nan 0.000 0.357 453 K N 1.399 121.663 120.400 -0.226 0.000 2.090 453 K HA 0.777 5.097 4.320 -0.001 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 -0.105 0.000 0.919 453 K CB 1.882 34.300 32.500 -0.137 0.000 1.045 453 K HN 0.264 nan 8.250 nan 0.000 0.471 454 I N 0.408 121.111 120.570 0.221 0.000 2.865 454 I HA 0.406 4.575 4.170 -0.001 0.000 0.302 454 I C -0.840 175.440 176.117 0.272 0.000 1.140 454 I CA -0.535 60.908 61.300 0.238 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 5.585 126.118 120.500 0.056 0.000 2.633 455 R HA 0.371 4.710 4.340 -0.001 0.000 0.256 455 R C -3.097 173.053 176.300 -0.249 0.000 1.131 455 R CA -1.401 54.533 56.100 -0.276 0.000 0.994 455 R CB 2.542 32.285 30.300 -0.928 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 62.655 63.100 -0.406 0.000 0.767 456 P CB 0.081 31.468 31.700 -0.523 0.000 0.801 457 F N 4.643 124.347 119.950 -0.410 0.000 2.538 457 F HA 0.242 4.768 4.527 -0.001 0.000 0.371 457 F C -0.104 175.454 175.800 -0.402 0.000 1.087 457 F CA -0.529 57.304 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 4.825 124.934 119.950 0.265 0.000 2.482 458 F HA 0.404 4.930 4.527 -0.001 0.000 0.331 458 F C -1.720 173.969 175.800 -0.185 0.000 1.115 458 F CA -2.887 55.120 58.000 0.013 0.000 0.955 458 F CB 0.404 39.421 39.000 0.029 0.000 1.136 458 F HN 0.338 nan 8.300 nan 0.000 0.452 459 P HA -0.188 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 0.701 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 4.339 4.340 -0.001 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