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 1jy1_1_A DATA FIRST_RESID 145 DATA SEQUENCE LEDPGEGQDI WDXLDKGNPF QFYLTRVSGV KPKYNSGALH IKDILSPLFG DATA SEQUENCE TLVSSAQFNY CFDVDWLVKQ YPPEFRKKPI LLVHGDKREA KAHLHAQAKP DATA SEQUENCE YENISLCQAK LDIAFGTHHT KXXLLLYEEG LRVVIHTSNL IHADWHQKTQ DATA SEQUENCE GIWLSPLYPR IADGTHKSGE SPTHFKANLI SYLTAYNAPS LKEWIDVIHK DATA SEQUENCE HDLSETNVYL IGSTPGRFQG SQKDNWGHFR LKKLLKDHAX XXXXAESWPV DATA SEQUENCE VGQFSSVGSL GADESKWLCS EFKESXLTLG XXXXXXXXXS VPLYLIYPSV DATA SEQUENCE ENVRTSLEGY PAGGSLPYSI QTAEKQNWLH SYFHKWSAET SGRSNAXPHI DATA SEQUENCE KTYXRPSPDF SKIAWFLVTS ANLSKAAWGA LEKNGTQLXI RSYELGVLFL DATA SEQUENCE PSALGLDSFK VKXXXXXXXX XXXATFPVPY DLPPELYGSK DRPWIWNIPY DATA SEQUENCE VKAPDTHGNX WVPS 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 145 L HA 0.000 nan 4.340 nan 0.000 0.249 145 L C 0.000 176.866 176.870 -0.007 0.000 1.165 145 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 145 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 146 E N 1.560 121.755 120.200 -0.009 0.000 2.212 146 E HA 0.422 4.772 4.350 -0.000 0.000 0.268 146 E C -1.325 175.268 176.600 -0.011 0.000 0.902 146 E CA -0.844 55.550 56.400 -0.009 0.000 0.779 146 E CB 2.364 32.058 29.700 -0.009 0.000 1.172 146 E HN 0.923 nan 8.360 nan 0.000 0.409 147 D N 3.776 124.170 120.400 -0.011 0.000 2.487 147 D HA -0.010 4.630 4.640 -0.000 0.000 0.243 147 D C -1.691 174.598 176.300 -0.017 0.000 1.154 147 D CA -1.364 52.627 54.000 -0.014 0.000 0.876 147 D CB 1.191 41.983 40.800 -0.013 0.000 1.161 147 D HN 0.102 nan 8.370 nan 0.000 0.478 148 P HA -0.027 nan 4.420 nan 0.000 0.218 148 P C 1.072 178.357 177.300 -0.024 0.000 1.148 148 P CA 1.151 64.236 63.100 -0.024 0.000 0.822 148 P CB 0.193 31.875 31.700 -0.031 0.000 0.784 149 G N -1.013 107.772 108.800 -0.025 0.000 2.985 149 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.209 149 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.209 149 G C 0.322 175.210 174.900 -0.019 0.000 1.165 149 G CA -0.117 44.968 45.100 -0.025 0.000 0.776 149 G HN 0.211 nan 8.290 nan 0.000 0.541 150 E N 0.314 120.505 120.200 -0.015 0.000 2.529 150 E HA 0.351 4.701 4.350 -0.000 0.000 0.259 150 E C 1.473 178.068 176.600 -0.008 0.000 0.966 150 E CA 1.156 57.550 56.400 -0.011 0.000 0.937 150 E CB 0.039 29.734 29.700 -0.008 0.000 0.923 150 E HN 0.345 nan 8.360 nan 0.000 0.468 151 G N 3.401 112.199 108.800 -0.005 0.000 2.179 151 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.260 151 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.260 151 G C -0.193 174.707 174.900 -0.001 0.000 0.977 151 G CA 0.546 45.645 45.100 -0.001 0.000 0.641 151 G HN 0.538 nan 8.290 nan 0.000 0.533 152 Q N 0.626 120.421 119.800 -0.009 0.000 2.345 152 Q HA 0.627 4.967 4.340 -0.000 0.000 0.268 152 Q C -0.746 175.237 176.000 -0.027 0.000 1.054 152 Q CA -0.570 55.225 55.803 -0.013 0.000 0.835 152 Q CB 2.276 31.002 28.738 -0.020 0.000 1.339 152 Q HN 0.462 nan 8.270 nan 0.000 0.447 153 D N 0.211 120.590 120.400 -0.036 0.000 2.610 153 D HA 0.156 4.796 4.640 -0.000 0.000 0.271 153 D C 0.101 176.289 176.300 -0.185 0.000 1.174 153 D CA -0.888 53.059 54.000 -0.088 0.000 0.949 153 D CB 0.648 41.435 40.800 -0.022 0.000 1.430 153 D HN 0.579 nan 8.370 nan 0.000 0.467 154 I N -0.379 119.941 120.570 -0.418 0.000 2.614 154 I HA -0.052 4.118 4.170 -0.000 0.000 0.258 154 I C 0.680 176.418 176.117 -0.633 0.000 1.189 154 I CA 0.577 61.480 61.300 -0.663 0.000 1.462 154 I CB 0.058 37.411 38.000 -1.078 0.000 1.092 154 I HN 0.392 nan 8.210 nan 0.000 0.442 155 W N 1.126 122.366 121.300 -0.101 0.000 3.180 155 W HA 0.027 4.686 4.660 -0.000 0.000 0.254 155 W C 0.847 177.345 176.519 -0.035 0.000 1.318 155 W CA -1.010 56.292 57.345 -0.071 0.000 1.608 155 W CB -0.233 29.190 29.460 -0.062 0.000 1.124 155 W HN 0.050 nan 8.180 nan 0.000 0.694 159 D N 2.092 122.765 120.400 0.455 0.000 2.428 159 D HA 0.156 4.795 4.640 -0.000 0.000 0.221 159 D C -0.262 176.132 176.300 0.155 0.000 1.123 159 D CA -0.195 53.960 54.000 0.257 0.000 0.869 159 D CB 0.914 41.800 40.800 0.143 0.000 1.032 159 D HN 0.294 nan 8.370 nan 0.000 0.506 160 K N 2.067 122.452 120.400 -0.024 0.000 2.484 160 K HA 0.248 4.568 4.320 -0.000 0.000 0.280 160 K C 1.108 177.499 176.600 -0.349 0.000 1.013 160 K CA 0.952 56.889 56.287 -0.584 0.000 1.029 160 K CB 0.233 32.061 32.500 -1.120 0.000 0.902 160 K HN 0.660 nan 8.250 nan 0.000 0.481 161 G N 2.794 111.402 108.800 -0.320 0.000 2.184 161 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 161 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 161 G C 0.131 174.950 174.900 -0.135 0.000 0.975 161 G CA 0.311 45.291 45.100 -0.200 0.000 0.642 161 G HN 0.779 nan 8.290 nan 0.000 0.536 162 N N 1.226 119.866 118.700 -0.100 0.000 2.497 162 N HA 0.240 4.980 4.740 -0.000 0.000 0.268 162 N C -0.729 174.693 175.510 -0.146 0.000 1.171 162 N CA -0.645 52.337 53.050 -0.114 0.000 0.948 162 N CB 1.508 39.956 38.487 -0.065 0.000 1.069 162 N HN 0.111 nan 8.380 nan 0.000 0.460 163 P HA 0.035 nan 4.420 nan 0.000 0.231 163 P C 0.632 177.777 177.300 -0.258 0.000 1.168 163 P CA 0.790 63.682 63.100 -0.348 0.000 0.779 163 P CB 0.095 31.439 31.700 -0.592 0.000 0.844 164 F N -0.302 119.687 119.950 0.065 0.000 2.317 164 F HA 0.149 4.675 4.527 -0.000 0.000 0.290 164 F C 1.273 177.291 175.800 0.363 0.000 1.075 164 F CA 0.353 58.445 58.000 0.153 0.000 1.380 164 F CB -1.061 37.710 39.000 -0.381 0.000 1.093 164 F HN -0.223 nan 8.300 nan 0.000 0.524 165 Q N -0.380 119.576 119.800 0.261 0.000 2.475 165 Q HA -0.255 4.085 4.340 -0.000 0.000 0.280 165 Q C -0.579 175.609 176.000 0.314 0.000 1.234 165 Q CA 0.630 56.569 55.803 0.228 0.000 0.873 165 Q CB -2.444 26.443 28.738 0.248 0.000 1.256 165 Q HN 0.517 nan 8.270 nan 0.000 0.475 166 F N 0.705 120.595 119.950 -0.100 0.000 2.385 166 F HA 0.517 5.043 4.527 -0.001 0.000 0.360 166 F C -0.457 175.133 175.800 -0.350 0.000 1.122 166 F CA -0.743 57.255 58.000 -0.004 0.000 1.090 166 F CB 0.668 39.557 39.000 -0.185 0.000 1.150 166 F HN -0.040 nan 8.300 nan 0.000 0.472 167 Y N 5.296 125.305 120.300 -0.485 0.000 2.562 167 Y HA 0.604 5.153 4.550 -0.001 0.000 0.343 167 Y C -0.575 175.005 175.900 -0.533 0.000 1.025 167 Y CA -1.083 56.762 58.100 -0.425 0.000 1.082 167 Y CB 1.654 40.042 38.460 -0.119 0.000 1.264 167 Y HN 0.382 nan 8.280 nan 0.000 0.478 168 L N 1.196 122.317 121.223 -0.170 0.000 2.352 168 L HA 0.562 4.901 4.340 -0.000 0.000 0.269 168 L C 0.268 177.160 176.870 0.038 0.000 1.034 168 L CA -1.081 53.707 54.840 -0.087 0.000 0.806 168 L CB 1.608 43.638 42.059 -0.048 0.000 1.244 168 L HN 0.732 nan 8.230 nan 0.000 0.447 169 T N -1.265 113.310 114.554 0.035 0.000 2.860 169 T HA 0.206 4.556 4.350 -0.000 0.000 0.299 169 T C 0.160 174.939 174.700 0.133 0.000 1.045 169 T CA -0.730 61.434 62.100 0.107 0.000 1.071 169 T CB 1.024 69.906 68.868 0.023 0.000 0.985 169 T HN 0.562 nan 8.240 nan 0.000 0.537 170 R N 0.565 121.188 120.500 0.204 0.000 2.590 170 R HA 0.377 4.717 4.340 -0.000 0.000 0.274 170 R C -1.180 175.177 176.300 0.096 0.000 1.061 170 R CA -0.385 55.799 56.100 0.140 0.000 1.081 170 R CB 0.210 30.594 30.300 0.140 0.000 0.984 170 R HN 0.558 nan 8.270 nan 0.000 0.448 171 V N 3.685 123.627 119.914 0.046 0.000 2.409 171 V HA 0.163 4.283 4.120 -0.000 0.000 0.291 171 V C -0.333 175.732 176.094 -0.048 0.000 1.020 171 V CA -0.579 61.714 62.300 -0.013 0.000 0.848 171 V CB 1.825 33.643 31.823 -0.007 0.000 0.990 171 V HN 0.852 nan 8.190 nan 0.000 0.430 172 S N 3.469 119.084 115.700 -0.142 0.000 2.531 172 S HA 0.482 4.952 4.470 -0.000 0.000 0.279 172 S C 1.143 175.674 174.600 -0.115 0.000 1.305 172 S CA 0.612 58.728 58.200 -0.140 0.000 1.058 172 S CB 0.871 63.938 63.200 -0.222 0.000 0.899 172 S HN 1.505 nan 8.310 nan 0.000 0.493 173 G N 1.136 109.916 108.800 -0.034 0.000 2.163 173 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.213 173 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.213 173 G C 0.033 174.939 174.900 0.010 0.000 0.991 173 G CA -0.085 45.008 45.100 -0.012 0.000 0.653 173 G HN 1.293 nan 8.290 nan 0.000 0.518 174 V N -2.858 117.076 119.914 0.034 0.000 2.994 174 V HA 0.809 4.929 4.120 -0.000 0.000 0.318 174 V C 0.650 176.818 176.094 0.124 0.000 1.085 174 V CA -1.710 60.647 62.300 0.094 0.000 0.998 174 V CB 1.509 33.404 31.823 0.119 0.000 1.063 174 V HN 0.246 nan 8.190 nan 0.000 0.447 175 K N 2.780 123.292 120.400 0.186 0.000 2.485 175 K HA 0.173 4.493 4.320 -0.000 0.000 0.277 175 K C -1.446 175.166 176.600 0.019 0.000 0.990 175 K CA -0.551 55.778 56.287 0.069 0.000 0.994 175 K CB 0.698 33.195 32.500 -0.006 0.000 0.906 175 K HN 0.618 nan 8.250 nan 0.000 0.488 176 P HA -0.281 nan 4.420 nan 0.000 0.217 176 P C 0.737 177.990 177.300 -0.078 0.000 1.148 176 P CA 1.658 64.740 63.100 -0.031 0.000 0.828 176 P CB 0.091 31.769 31.700 -0.035 0.000 0.783 177 K N -0.834 119.446 120.400 -0.200 0.000 2.209 177 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 177 K C 1.563 178.019 176.600 -0.239 0.000 1.048 177 K CA 1.253 57.382 56.287 -0.264 0.000 0.940 177 K CB -0.929 31.336 32.500 -0.390 0.000 0.729 177 K HN 0.115 nan 8.250 nan 0.000 0.451 178 Y N 1.304 121.600 120.300 -0.008 0.000 2.546 178 Y HA 0.087 4.637 4.550 -0.000 0.000 0.287 178 Y C 1.175 177.077 175.900 0.003 0.000 1.158 178 Y CA 0.226 58.322 58.100 -0.007 0.000 1.307 178 Y CB -0.019 38.436 38.460 -0.008 0.000 1.036 178 Y HN 0.202 nan 8.280 nan 0.000 0.532 179 N N -0.691 118.078 118.700 0.116 0.000 2.184 179 N HA 0.020 4.760 4.740 -0.000 0.000 0.206 179 N C 0.044 175.593 175.510 0.064 0.000 1.151 179 N CA 0.248 53.351 53.050 0.088 0.000 0.878 179 N CB 0.266 38.795 38.487 0.069 0.000 1.014 179 N HN 0.123 nan 8.380 nan 0.000 0.512 180 S N -0.692 115.032 115.700 0.041 0.000 2.505 180 S HA 0.477 4.947 4.470 -0.000 0.000 0.276 180 S C 1.333 175.969 174.600 0.060 0.000 1.274 180 S CA 0.433 58.654 58.200 0.035 0.000 1.053 180 S CB 1.279 64.482 63.200 0.004 0.000 0.919 180 S HN 0.398 nan 8.310 nan 0.000 0.490 181 G N 1.923 110.775 108.800 0.088 0.000 2.217 181 G HA2 -0.061 3.898 3.960 -0.000 0.000 0.246 181 G HA3 -0.061 3.898 3.960 -0.000 0.000 0.246 181 G C 0.325 175.336 174.900 0.185 0.000 0.990 181 G CA 0.014 45.194 45.100 0.132 0.000 0.627 181 G HN 1.564 nan 8.290 nan 0.000 0.522 182 A N -0.332 122.568 122.820 0.133 0.000 2.252 182 A HA 0.905 5.225 4.320 -0.000 0.000 0.305 182 A C -0.062 177.593 177.584 0.118 0.000 1.097 182 A CA -0.227 51.892 52.037 0.137 0.000 0.849 182 A CB 0.814 19.880 19.000 0.110 0.000 1.142 182 A HN 0.907 nan 8.150 nan 0.000 0.499 183 L N 0.104 121.399 121.223 0.120 0.000 2.408 183 L HA 0.407 4.746 4.340 -0.000 0.000 0.268 183 L C -0.540 176.460 176.870 0.217 0.000 0.986 183 L CA -0.699 54.194 54.840 0.088 0.000 0.820 183 L CB 2.152 44.190 42.059 -0.034 0.000 1.303 183 L HN 0.949 nan 8.230 nan 0.000 0.411 184 H N 1.322 120.427 119.070 0.059 0.000 2.544 184 H HA 0.346 4.901 4.556 -0.001 0.000 0.342 184 H C 0.580 175.840 175.328 -0.114 0.000 1.185 184 H CA -0.261 55.845 56.048 0.098 0.000 1.264 184 H CB 1.650 31.424 29.762 0.019 0.000 1.607 184 H HN 0.621 nan 8.280 nan 0.000 0.550 185 I N 1.552 121.406 120.570 -1.194 0.000 2.361 185 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 185 I C 1.440 177.026 176.117 -0.884 0.000 1.133 185 I CA 1.259 61.792 61.300 -1.279 0.000 1.413 185 I CB -0.079 36.705 38.000 -2.028 0.000 1.073 185 I HN 0.600 nan 8.210 nan 0.000 0.424 186 K N 0.525 120.479 120.400 -0.743 0.000 2.147 186 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 186 K C 1.574 177.968 176.600 -0.344 0.000 1.049 186 K CA 1.513 57.558 56.287 -0.403 0.000 0.936 186 K CB -0.208 32.214 32.500 -0.130 0.000 0.722 186 K HN 0.455 nan 8.250 nan 0.000 0.446 187 D N 1.149 121.365 120.400 -0.306 0.000 2.097 187 D HA -0.119 4.520 4.640 -0.000 0.000 0.197 187 D C 1.948 177.807 176.300 -0.734 0.000 0.984 187 D CA 1.077 54.882 54.000 -0.326 0.000 0.826 187 D CB -0.202 40.494 40.800 -0.173 0.000 0.973 187 D HN 0.183 nan 8.370 nan 0.000 0.460 188 I N 0.657 120.744 120.570 -0.805 0.000 2.361 188 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 188 I C 1.948 177.445 176.117 -1.034 0.000 1.133 188 I CA 0.736 61.325 61.300 -1.184 0.000 1.413 188 I CB -0.053 37.575 38.000 -0.620 0.000 1.073 188 I HN -0.074 nan 8.210 nan 0.000 0.424 189 L N -0.079 120.740 121.223 -0.673 0.000 2.611 189 L HA 0.111 4.450 4.340 -0.000 0.000 0.229 189 L C 1.256 178.015 176.870 -0.186 0.000 1.137 189 L CA -0.290 54.284 54.840 -0.443 0.000 0.901 189 L CB -0.275 41.404 42.059 -0.634 0.000 1.098 189 L HN 0.142 nan 8.230 nan 0.000 0.456 190 S N 0.779 116.321 115.700 -0.263 0.000 2.573 190 S HA 0.107 4.576 4.470 -0.000 0.000 0.277 190 S C -1.381 173.295 174.600 0.127 0.000 1.346 190 S CA -0.921 57.236 58.200 -0.070 0.000 1.034 190 S CB 0.974 64.124 63.200 -0.082 0.000 0.879 190 S HN -0.040 nan 8.310 nan 0.000 0.528 191 P HA 0.020 nan 4.420 nan 0.000 0.222 191 P C 1.114 178.478 177.300 0.106 0.000 1.147 191 P CA 0.816 64.053 63.100 0.230 0.000 0.790 191 P CB -0.024 31.701 31.700 0.041 0.000 0.780 192 L N -2.890 118.373 121.223 0.066 0.000 2.275 192 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 192 L C 1.774 178.595 176.870 -0.083 0.000 1.119 192 L CA 1.007 55.837 54.840 -0.016 0.000 0.790 192 L CB -0.702 41.337 42.059 -0.034 0.000 0.919 192 L HN -0.067 nan 8.230 nan 0.000 0.443 193 F N -0.178 119.616 119.950 -0.260 0.000 2.710 193 F HA 0.280 4.807 4.527 -0.000 0.000 0.298 193 F C 1.338 176.708 175.800 -0.717 0.000 1.137 193 F CA 0.332 58.103 58.000 -0.382 0.000 1.444 193 F CB 0.092 38.949 39.000 -0.240 0.000 1.111 193 F HN 0.026 nan 8.300 nan 0.000 0.580 194 G N -1.019 107.499 108.800 -0.470 0.000 2.345 194 G HA2 0.110 4.069 3.960 -0.000 0.000 0.310 194 G HA3 0.110 4.069 3.960 -0.000 0.000 0.310 194 G C -1.008 173.717 174.900 -0.292 0.000 1.476 194 G CA -1.153 43.455 45.100 -0.821 0.000 0.978 194 G HN -0.240 nan 8.290 nan 0.000 0.656 195 T N 1.812 116.306 114.554 -0.100 0.000 2.863 195 T HA 0.370 4.719 4.350 -0.000 0.000 0.299 195 T C 0.647 175.319 174.700 -0.046 0.000 0.973 195 T CA -0.101 62.025 62.100 0.043 0.000 0.994 195 T CB 0.503 69.431 68.868 0.099 0.000 0.961 195 T HN 0.611 nan 8.240 nan 0.000 0.552 196 L N 5.181 126.053 121.223 -0.585 0.000 2.499 196 L HA 0.085 4.425 4.340 -0.000 0.000 0.273 196 L C 1.058 177.759 176.870 -0.281 0.000 1.195 196 L CA 0.725 55.287 54.840 -0.463 0.000 0.882 196 L CB 0.584 42.113 42.059 -0.883 0.000 1.133 196 L HN 0.434 nan 8.230 nan 0.000 0.483 197 V N 2.347 122.197 119.914 -0.107 0.000 2.788 197 V HA 0.285 4.404 4.120 -0.000 0.000 0.241 197 V C 0.508 176.584 176.094 -0.031 0.000 1.083 197 V CA 1.058 63.329 62.300 -0.047 0.000 1.103 197 V CB 0.278 32.093 31.823 -0.014 0.000 0.800 197 V HN 0.940 nan 8.190 nan 0.000 0.476 198 S N -0.565 115.138 115.700 0.005 0.000 2.595 198 S HA 0.686 5.155 4.470 -0.000 0.000 0.270 198 S C -0.817 173.944 174.600 0.269 0.000 1.145 198 S CA -0.060 58.206 58.200 0.109 0.000 0.825 198 S CB 2.139 65.394 63.200 0.092 0.000 1.107 198 S HN 0.640 nan 8.310 nan 0.000 0.461 199 S N -0.046 115.852 115.700 0.331 0.000 2.607 199 S HA 0.931 5.400 4.470 -0.000 0.000 0.273 199 S C -0.904 173.733 174.600 0.061 0.000 1.148 199 S CA -0.617 57.706 58.200 0.205 0.000 0.833 199 S CB 1.291 64.589 63.200 0.163 0.000 1.130 199 S HN 2.122 nan 8.310 nan 0.000 0.470 200 A N 1.275 123.891 122.820 -0.341 0.000 2.356 200 A HA 0.772 5.092 4.320 -0.000 0.000 0.310 200 A C -1.030 176.488 177.584 -0.109 0.000 1.075 200 A CA -0.677 51.116 52.037 -0.406 0.000 0.746 200 A CB 1.452 19.838 19.000 -1.022 0.000 1.221 200 A HN 0.636 nan 8.150 nan 0.000 0.443 201 Q N 2.091 121.884 119.800 -0.013 0.000 2.413 201 Q HA 0.368 4.707 4.340 -0.000 0.000 0.258 201 Q C -1.588 174.576 176.000 0.273 0.000 1.037 201 Q CA 0.027 55.972 55.803 0.237 0.000 0.764 201 Q CB 1.240 30.183 28.738 0.343 0.000 1.217 201 Q HN 0.620 nan 8.270 nan 0.000 0.490 202 F N 2.095 122.186 119.950 0.235 0.000 2.420 202 F HA 0.405 4.931 4.527 -0.001 0.000 0.352 202 F C 1.012 177.028 175.800 0.359 0.000 1.108 202 F CA 0.038 58.244 58.000 0.342 0.000 1.162 202 F CB 0.815 39.997 39.000 0.303 0.000 1.118 202 F HN 0.397 nan 8.300 nan 0.000 0.510 203 N N 1.219 120.284 118.700 0.608 0.000 3.387 203 N HA 0.057 4.797 4.740 -0.000 0.000 0.294 203 N C -0.649 175.100 175.510 0.398 0.000 1.519 203 N CA -0.370 52.800 53.050 0.200 0.000 0.875 203 N CB 0.858 39.100 38.487 -0.409 0.000 1.657 203 N HN 0.466 nan 8.380 nan 0.000 0.527 204 Y N 0.470 120.783 120.300 0.021 0.000 2.447 204 Y HA 0.486 5.036 4.550 -0.001 0.000 0.286 204 Y C 0.257 176.264 175.900 0.179 0.000 1.153 204 Y CA 0.624 58.851 58.100 0.211 0.000 1.241 204 Y CB 0.048 38.612 38.460 0.172 0.000 1.284 204 Y HN 0.467 nan 8.280 nan 0.000 0.520 205 C N 1.922 121.148 119.300 -0.123 0.000 2.417 205 C HA 0.603 5.062 4.460 -0.000 0.000 0.324 205 C C -1.203 173.661 174.990 -0.210 0.000 1.240 205 C CA -0.745 58.190 59.018 -0.138 0.000 1.632 205 C CB -0.272 27.407 27.740 -0.102 0.000 2.241 205 C HN 0.280 nan 8.230 nan 0.000 0.499 206 F N 1.630 121.616 119.950 0.059 0.000 2.556 206 F HA 0.402 4.928 4.527 -0.001 0.000 0.314 206 F C -0.019 175.834 175.800 0.088 0.000 1.106 206 F CA -0.541 57.518 58.000 0.099 0.000 0.911 206 F CB 1.264 40.300 39.000 0.061 0.000 1.190 206 F HN 0.431 nan 8.300 nan 0.000 0.448 207 D N 2.654 123.236 120.400 0.304 0.000 2.464 207 D HA 0.295 4.934 4.640 -0.000 0.000 0.243 207 D C 0.618 177.104 176.300 0.310 0.000 1.104 207 D CA -0.150 54.003 54.000 0.255 0.000 0.883 207 D CB 1.571 42.489 40.800 0.198 0.000 1.050 207 D HN 0.285 nan 8.370 nan 0.000 0.524 208 V N 3.336 123.370 119.914 0.201 0.000 2.358 208 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 208 V C 1.778 177.891 176.094 0.032 0.000 1.047 208 V CA 1.360 63.720 62.300 0.099 0.000 1.035 208 V CB -0.274 31.552 31.823 0.004 0.000 0.658 208 V HN 0.486 nan 8.190 nan 0.000 0.452 209 D N -0.896 119.586 120.400 0.137 0.000 2.116 209 D HA -0.247 4.393 4.640 -0.000 0.000 0.193 209 D C 1.727 178.112 176.300 0.142 0.000 0.998 209 D CA 1.721 55.816 54.000 0.159 0.000 0.836 209 D CB -0.324 40.604 40.800 0.213 0.000 0.951 209 D HN 0.689 nan 8.370 nan 0.000 0.449 210 W N 1.243 122.563 121.300 0.034 0.000 2.381 210 W HA -0.152 4.508 4.660 -0.000 0.000 0.301 210 W C 2.064 178.583 176.519 0.000 0.000 1.205 210 W CA 0.797 58.162 57.345 0.033 0.000 1.285 210 W CB -0.431 29.069 29.460 0.067 0.000 1.133 210 W HN -0.017 nan 8.180 nan 0.000 0.521 211 L N 0.759 122.060 121.223 0.130 0.000 1.989 211 L HA -0.200 4.139 4.340 -0.000 0.000 0.211 211 L C 2.290 179.070 176.870 -0.149 0.000 1.071 211 L CA 2.355 57.145 54.840 -0.084 0.000 0.749 211 L CB -1.408 40.759 42.059 0.180 0.000 0.890 211 L HN -0.007 nan 8.230 nan 0.000 0.431 212 V N -0.082 119.733 119.914 -0.165 0.000 2.332 212 V HA -0.335 3.784 4.120 -0.000 0.000 0.248 212 V C 2.531 178.562 176.094 -0.104 0.000 1.055 212 V CA 2.208 64.389 62.300 -0.197 0.000 1.038 212 V CB -0.870 30.664 31.823 -0.482 0.000 0.651 212 V HN 0.492 nan 8.190 nan 0.000 0.450 213 K N -0.185 120.111 120.400 -0.173 0.000 2.360 213 K HA -0.150 4.170 4.320 -0.000 0.000 0.201 213 K C 2.070 178.502 176.600 -0.280 0.000 1.046 213 K CA 0.816 56.993 56.287 -0.183 0.000 0.945 213 K CB -0.117 32.280 32.500 -0.171 0.000 0.750 213 K HN 0.485 nan 8.250 nan 0.000 0.464 214 Q N -0.388 119.149 119.800 -0.438 0.000 2.389 214 Q HA 0.001 4.341 4.340 -0.000 0.000 0.204 214 Q C 0.080 175.852 176.000 -0.379 0.000 0.944 214 Q CA 0.745 56.218 55.803 -0.551 0.000 0.908 214 Q CB -0.037 28.133 28.738 -0.946 0.000 1.002 214 Q HN 0.317 nan 8.270 nan 0.000 0.493 215 Y N 1.737 121.874 120.300 -0.272 0.000 2.346 215 Y HA 0.168 4.718 4.550 -0.001 0.000 0.330 215 Y C -1.743 174.087 175.900 -0.117 0.000 1.178 215 Y CA -2.455 55.565 58.100 -0.134 0.000 1.331 215 Y CB 0.025 38.450 38.460 -0.058 0.000 1.253 215 Y HN -0.033 nan 8.280 nan 0.000 0.529 216 P HA -0.004 nan 4.420 nan 0.000 0.266 216 P C -2.064 175.169 177.300 -0.111 0.000 1.195 216 P CA -0.980 62.051 63.100 -0.116 0.000 0.768 216 P CB 0.416 31.932 31.700 -0.308 0.000 0.838 217 P HA -0.275 nan 4.420 nan 0.000 0.219 217 P C 1.412 178.651 177.300 -0.100 0.000 1.158 217 P CA 1.796 64.845 63.100 -0.086 0.000 0.895 217 P CB -0.295 31.352 31.700 -0.088 0.000 0.792 218 E N -1.253 118.813 120.200 -0.224 0.000 2.333 218 E HA -0.153 4.196 4.350 -0.000 0.000 0.198 218 E C 1.017 177.591 176.600 -0.044 0.000 1.007 218 E CA 1.246 57.515 56.400 -0.218 0.000 0.845 218 E CB -0.919 28.567 29.700 -0.357 0.000 0.766 218 E HN 0.293 nan 8.360 nan 0.000 0.507 219 F N 0.605 120.576 119.950 0.036 0.000 2.678 219 F HA 0.372 4.898 4.527 -0.001 0.000 0.305 219 F C 1.987 177.767 175.800 -0.033 0.000 1.090 219 F CA -0.829 57.198 58.000 0.045 0.000 1.272 219 F CB -0.072 39.011 39.000 0.137 0.000 1.060 219 F HN -0.110 nan 8.300 nan 0.000 0.576 220 R N 0.694 121.253 120.500 0.099 0.000 2.241 220 R HA -0.085 4.255 4.340 -0.000 0.000 0.224 220 R C 1.297 177.562 176.300 -0.058 0.000 1.101 220 R CA 0.956 57.036 56.100 -0.034 0.000 0.995 220 R CB -0.123 30.172 30.300 -0.009 0.000 0.870 220 R HN 0.253 nan 8.270 nan 0.000 0.463 221 K N 0.071 120.473 120.400 0.004 0.000 2.358 221 K HA 0.098 4.418 4.320 -0.000 0.000 0.197 221 K C -0.027 176.567 176.600 -0.010 0.000 1.025 221 K CA -0.039 56.249 56.287 0.002 0.000 1.104 221 K CB 0.521 33.036 32.500 0.026 0.000 0.855 221 K HN -0.094 nan 8.250 nan 0.000 0.531 222 K N 2.006 122.396 120.400 -0.017 0.000 2.355 222 K HA 0.154 4.473 4.320 -0.000 0.000 0.270 222 K C -2.587 173.975 176.600 -0.063 0.000 1.003 222 K CA -2.158 54.115 56.287 -0.023 0.000 0.957 222 K CB -0.180 32.313 32.500 -0.013 0.000 0.939 222 K HN -0.144 nan 8.250 nan 0.000 0.482 223 P HA 0.116 nan 4.420 nan 0.000 0.264 223 P C -0.417 176.881 177.300 -0.003 0.000 1.193 223 P CA 0.436 63.529 63.100 -0.012 0.000 0.763 223 P CB 0.333 32.041 31.700 0.013 0.000 0.810 224 I N 3.210 123.760 120.570 -0.034 0.000 2.498 224 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 224 I C -0.585 175.526 176.117 -0.011 0.000 1.032 224 I CA -1.054 60.226 61.300 -0.033 0.000 1.073 224 I CB 2.041 39.952 38.000 -0.149 0.000 1.251 224 I HN 0.114 nan 8.210 nan 0.000 0.426 225 L N 7.531 128.762 121.223 0.014 0.000 2.287 225 L HA 0.537 4.877 4.340 -0.000 0.000 0.287 225 L C -1.020 175.760 176.870 -0.151 0.000 1.022 225 L CA -0.179 54.632 54.840 -0.048 0.000 0.814 225 L CB 1.069 43.136 42.059 0.014 0.000 1.217 225 L HN 0.423 nan 8.230 nan 0.000 0.420 226 L N 6.202 127.307 121.223 -0.197 0.000 2.264 226 L HA 0.531 4.871 4.340 -0.000 0.000 0.289 226 L C -0.649 176.057 176.870 -0.273 0.000 1.044 226 L CA -0.809 53.872 54.840 -0.265 0.000 0.807 226 L CB 1.471 43.193 42.059 -0.562 0.000 1.192 226 L HN 0.309 nan 8.230 nan 0.000 0.425 227 V N 3.632 123.387 119.914 -0.265 0.000 2.357 227 V HA 0.463 4.583 4.120 -0.000 0.000 0.284 227 V C -0.138 175.841 176.094 -0.193 0.000 1.018 227 V CA -0.534 61.506 62.300 -0.434 0.000 0.841 227 V CB 1.042 32.270 31.823 -0.991 0.000 0.991 227 V HN 0.818 nan 8.190 nan 0.000 0.437 228 H N 2.392 121.284 119.070 -0.297 0.000 2.960 228 H HA 0.619 5.174 4.556 -0.000 0.000 0.338 228 H C 0.169 175.441 175.328 -0.094 0.000 1.261 228 H CA -0.439 55.590 56.048 -0.031 0.000 1.136 228 H CB 2.412 32.181 29.762 0.011 0.000 1.875 228 H HN 0.521 nan 8.280 nan 0.000 0.550 229 G N 0.193 109.112 108.800 0.198 0.000 3.519 229 G HA2 0.081 4.041 3.960 -0.000 0.000 0.269 229 G HA3 0.081 4.041 3.960 -0.000 0.000 0.269 229 G C -0.554 174.516 174.900 0.283 0.000 1.028 229 G CA -0.230 44.967 45.100 0.162 0.000 0.809 229 G HN 0.510 nan 8.290 nan 0.000 0.521 230 D N 1.166 121.886 120.400 0.533 0.000 2.382 230 D HA 0.358 4.998 4.640 -0.000 0.000 0.240 230 D C 0.362 176.825 176.300 0.273 0.000 1.146 230 D CA 0.680 54.894 54.000 0.357 0.000 0.897 230 D CB 1.348 42.305 40.800 0.261 0.000 1.197 230 D HN 0.109 nan 8.370 nan 0.000 0.432 231 K N 1.047 121.554 120.400 0.177 0.000 2.400 231 K HA 0.520 4.840 4.320 -0.000 0.000 0.246 231 K C 0.429 177.087 176.600 0.097 0.000 0.995 231 K CA -0.761 55.601 56.287 0.125 0.000 0.840 231 K CB 2.468 35.021 32.500 0.088 0.000 1.293 231 K HN 0.313 nan 8.250 nan 0.000 0.445 232 R N 0.517 121.059 120.500 0.069 0.000 3.772 232 R HA -0.335 4.005 4.340 -0.000 0.000 0.480 232 R C 1.285 177.618 176.300 0.056 0.000 0.241 232 R CA 1.963 58.091 56.100 0.048 0.000 1.508 232 R CB -1.226 29.097 30.300 0.039 0.000 0.956 232 R HN 0.729 nan 8.270 nan 0.000 0.583 233 E N 0.300 120.531 120.200 0.052 0.000 2.058 233 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 233 E C 2.029 178.682 176.600 0.087 0.000 0.997 233 E CA 1.895 58.330 56.400 0.058 0.000 0.801 233 E CB -0.273 29.450 29.700 0.039 0.000 0.746 233 E HN 0.524 nan 8.360 nan 0.000 0.450 234 A N 1.035 123.909 122.820 0.089 0.000 1.883 234 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 234 A C 2.101 179.758 177.584 0.121 0.000 1.186 234 A CA 1.957 54.061 52.037 0.113 0.000 0.624 234 A CB -0.523 18.542 19.000 0.108 0.000 0.822 234 A HN 0.165 nan 8.150 nan 0.000 0.444 235 K N -0.373 120.096 120.400 0.115 0.000 2.032 235 K HA -0.127 4.192 4.320 -0.000 0.000 0.209 235 K C 2.165 178.850 176.600 0.143 0.000 1.048 235 K CA 1.334 57.697 56.287 0.127 0.000 0.927 235 K CB -0.361 32.241 32.500 0.170 0.000 0.712 235 K HN 0.367 nan 8.250 nan 0.000 0.441 236 A N 0.402 123.281 122.820 0.098 0.000 1.940 236 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 236 A C 1.940 179.599 177.584 0.125 0.000 1.176 236 A CA 2.017 54.101 52.037 0.080 0.000 0.631 236 A CB -0.895 18.134 19.000 0.048 0.000 0.814 236 A HN 0.615 nan 8.150 nan 0.000 0.446 237 H N -0.907 118.186 119.070 0.038 0.000 2.389 237 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 237 H C 1.714 177.050 175.328 0.014 0.000 1.081 237 H CA 1.572 57.638 56.048 0.030 0.000 1.345 237 H CB -0.187 29.590 29.762 0.026 0.000 1.393 237 H HN 0.310 nan 8.280 nan 0.000 0.520 238 L N -0.067 121.110 121.223 -0.077 0.000 2.046 238 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 238 L C 2.144 178.869 176.870 -0.241 0.000 1.077 238 L CA 1.834 56.533 54.840 -0.234 0.000 0.747 238 L CB -0.839 41.003 42.059 -0.361 0.000 0.896 238 L HN 0.445 nan 8.230 nan 0.000 0.432 239 H N -0.883 118.080 119.070 -0.178 0.000 2.353 239 H HA -0.067 4.488 4.556 -0.001 0.000 0.300 239 H C 2.060 177.327 175.328 -0.103 0.000 1.090 239 H CA 1.377 57.352 56.048 -0.121 0.000 1.327 239 H CB 0.021 29.739 29.762 -0.073 0.000 1.383 239 H HN 0.509 nan 8.280 nan 0.000 0.508 240 A N 1.104 123.926 122.820 0.003 0.000 1.933 240 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 240 A C 2.352 179.882 177.584 -0.090 0.000 1.175 240 A CA 1.230 53.242 52.037 -0.040 0.000 0.628 240 A CB -0.413 18.569 19.000 -0.029 0.000 0.814 240 A HN 0.445 nan 8.150 nan 0.000 0.444 241 Q N -0.796 118.891 119.800 -0.189 0.000 2.084 241 Q HA -0.142 4.197 4.340 -0.000 0.000 0.202 241 Q C 2.322 178.337 176.000 0.025 0.000 0.978 241 Q CA 1.515 57.248 55.803 -0.117 0.000 0.844 241 Q CB -0.318 28.315 28.738 -0.174 0.000 0.898 241 Q HN 0.693 nan 8.270 nan 0.000 0.426 242 A N 0.904 123.707 122.820 -0.029 0.000 2.072 242 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 242 A C 1.912 179.554 177.584 0.096 0.000 1.156 242 A CA 0.662 52.731 52.037 0.053 0.000 0.701 242 A CB -0.223 18.707 19.000 -0.117 0.000 0.816 242 A HN 0.165 nan 8.150 nan 0.000 0.458 243 K N 0.154 120.562 120.400 0.013 0.000 2.107 243 K HA -0.187 4.132 4.320 -0.000 0.000 0.211 243 K C -0.987 175.562 176.600 -0.086 0.000 1.049 243 K CA 2.018 58.295 56.287 -0.016 0.000 0.927 243 K CB -0.880 31.609 32.500 -0.017 0.000 0.714 243 K HN 0.358 nan 8.250 nan 0.000 0.452 244 P HA -0.110 nan 4.420 nan 0.000 0.225 244 P C -0.630 176.341 177.300 -0.548 0.000 1.148 244 P CA 1.110 63.946 63.100 -0.440 0.000 0.779 244 P CB 0.070 31.355 31.700 -0.693 0.000 0.780 245 Y N -0.528 119.744 120.300 -0.046 0.000 2.587 245 Y HA 0.253 4.803 4.550 -0.001 0.000 0.328 245 Y C 1.384 177.252 175.900 -0.054 0.000 0.980 245 Y CA -0.561 57.508 58.100 -0.053 0.000 1.272 245 Y CB 0.395 38.814 38.460 -0.068 0.000 1.094 245 Y HN -0.130 nan 8.280 nan 0.000 0.503 246 E N 1.523 121.752 120.200 0.050 0.000 2.338 246 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 246 E C 1.252 177.867 176.600 0.024 0.000 1.007 246 E CA 0.790 57.204 56.400 0.022 0.000 0.849 246 E CB 0.166 29.866 29.700 0.001 0.000 0.774 246 E HN 0.705 nan 8.360 nan 0.000 0.506 247 N N 0.677 119.398 118.700 0.035 0.000 2.461 247 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 247 N C 0.394 175.895 175.510 -0.016 0.000 1.134 247 N CA 0.359 53.411 53.050 0.003 0.000 0.878 247 N CB 0.267 38.747 38.487 -0.012 0.000 0.972 247 N HN 0.120 nan 8.380 nan 0.000 0.456 248 I N 0.993 121.559 120.570 -0.006 0.000 2.336 248 I HA 0.182 4.352 4.170 -0.000 0.000 0.292 248 I C -0.141 175.942 176.117 -0.056 0.000 0.991 248 I CA -0.436 60.834 61.300 -0.050 0.000 1.227 248 I CB 1.617 39.577 38.000 -0.068 0.000 1.366 248 I HN -0.097 nan 8.210 nan 0.000 0.466 249 S N 6.140 121.799 115.700 -0.068 0.000 2.648 249 S HA 0.793 5.263 4.470 -0.000 0.000 0.305 249 S C -0.700 173.825 174.600 -0.125 0.000 1.094 249 S CA -0.619 57.542 58.200 -0.066 0.000 0.983 249 S CB 2.108 65.296 63.200 -0.020 0.000 1.101 249 S HN 0.247 nan 8.310 nan 0.000 0.514 250 L N 1.015 122.162 121.223 -0.126 0.000 2.370 250 L HA 0.662 5.002 4.340 -0.000 0.000 0.266 250 L C -0.729 176.111 176.870 -0.050 0.000 1.002 250 L CA -0.420 54.332 54.840 -0.147 0.000 0.818 250 L CB 1.746 43.603 42.059 -0.337 0.000 1.325 250 L HN 0.793 nan 8.230 nan 0.000 0.418 251 C N 2.294 121.538 119.300 -0.093 0.000 2.381 251 C HA 0.448 4.908 4.460 -0.000 0.000 0.328 251 C C -0.354 174.416 174.990 -0.367 0.000 1.190 251 C CA -0.575 58.346 59.018 -0.161 0.000 1.369 251 C CB 0.840 28.445 27.740 -0.224 0.000 2.029 251 C HN 0.903 nan 8.230 nan 0.000 0.448 252 Q N 4.558 124.170 119.800 -0.314 0.000 2.361 252 Q HA 0.541 4.881 4.340 -0.000 0.000 0.250 252 Q C 0.180 176.014 176.000 -0.277 0.000 1.023 252 Q CA -0.138 55.357 55.803 -0.514 0.000 0.915 252 Q CB 1.142 29.783 28.738 -0.162 0.000 1.238 252 Q HN 0.956 nan 8.270 nan 0.000 0.451 253 A N 4.715 127.333 122.820 -0.336 0.000 2.454 253 A HA 0.154 4.474 4.320 -0.000 0.000 0.260 253 A C -0.193 177.392 177.584 0.000 0.000 1.106 253 A CA -0.390 51.564 52.037 -0.138 0.000 0.780 253 A CB 0.075 18.817 19.000 -0.430 0.000 1.044 253 A HN 0.835 nan 8.150 nan 0.000 0.498 254 K N 2.351 122.811 120.400 0.100 0.000 2.451 254 K HA 0.334 4.654 4.320 -0.000 0.000 0.280 254 K C -1.155 175.551 176.600 0.176 0.000 1.020 254 K CA 0.271 56.624 56.287 0.109 0.000 1.008 254 K CB 0.244 32.789 32.500 0.076 0.000 0.917 254 K HN 0.488 nan 8.250 nan 0.000 0.478 255 L N 3.938 125.229 121.223 0.113 0.000 2.408 255 L HA 0.176 4.516 4.340 -0.000 0.000 0.257 255 L C -0.411 176.467 176.870 0.012 0.000 1.053 255 L CA -0.561 54.333 54.840 0.089 0.000 0.922 255 L CB 1.191 43.324 42.059 0.123 0.000 1.261 255 L HN 0.787 nan 8.230 nan 0.000 0.458 256 D N 2.016 122.400 120.400 -0.025 0.000 2.339 256 D HA 0.253 4.893 4.640 -0.000 0.000 0.217 256 D C 0.521 176.785 176.300 -0.060 0.000 1.050 256 D CA 0.609 54.584 54.000 -0.043 0.000 0.856 256 D CB 0.789 41.561 40.800 -0.047 0.000 0.922 256 D HN 0.319 nan 8.370 nan 0.000 0.518 257 I N 0.981 121.513 120.570 -0.063 0.000 2.404 257 I HA 0.354 4.524 4.170 -0.000 0.000 0.293 257 I C 0.414 176.505 176.117 -0.044 0.000 0.992 257 I CA -1.180 60.087 61.300 -0.054 0.000 1.149 257 I CB 1.853 39.815 38.000 -0.063 0.000 1.315 257 I HN -0.197 nan 8.210 nan 0.000 0.446 258 A N 4.819 127.608 122.820 -0.052 0.000 2.520 258 A HA 0.302 4.621 4.320 -0.000 0.000 0.235 258 A C 0.214 177.790 177.584 -0.014 0.000 1.065 258 A CA 0.282 52.213 52.037 -0.178 0.000 0.764 258 A CB -0.434 18.425 19.000 -0.235 0.000 1.002 258 A HN 0.787 nan 8.150 nan 0.000 0.502 259 F N -0.946 119.015 119.950 0.017 0.000 2.953 259 F HA -0.204 4.322 4.527 -0.001 0.000 0.292 259 F C 1.237 177.043 175.800 0.010 0.000 0.747 259 F CA 0.823 58.834 58.000 0.019 0.000 1.222 259 F CB -1.779 37.222 39.000 0.001 0.000 1.457 259 F HN 0.913 nan 8.300 nan 0.000 0.383 260 G N -0.005 108.858 108.800 0.106 0.000 2.504 260 G HA2 0.620 4.579 3.960 -0.000 0.000 0.288 260 G HA3 0.620 4.579 3.960 -0.000 0.000 0.288 260 G C -0.061 174.917 174.900 0.130 0.000 1.182 260 G CA 0.272 45.420 45.100 0.080 0.000 0.894 260 G HN 0.465 nan 8.290 nan 0.000 0.521 261 T N -2.811 111.827 114.554 0.139 0.000 2.883 261 T HA 0.403 4.752 4.350 -0.000 0.000 0.296 261 T C -0.868 174.039 174.700 0.344 0.000 1.117 261 T CA -0.822 61.420 62.100 0.237 0.000 1.006 261 T CB 1.926 70.864 68.868 0.116 0.000 1.191 261 T HN 0.619 nan 8.240 nan 0.000 0.508 262 H N 1.259 120.548 119.070 0.365 0.000 2.787 262 H HA 0.253 4.808 4.556 -0.001 0.000 0.275 262 H C 0.030 175.576 175.328 0.364 0.000 1.183 262 H CA -0.088 56.175 56.048 0.358 0.000 1.290 262 H CB 0.144 30.025 29.762 0.198 0.000 1.438 262 H HN 0.899 nan 8.280 nan 0.000 0.487 263 H N 3.393 122.378 119.070 -0.141 0.000 2.622 263 H HA 0.091 4.647 4.556 -0.001 0.000 0.269 263 H C -0.106 175.125 175.328 -0.162 0.000 0.977 263 H CA -0.022 55.920 56.048 -0.176 0.000 1.179 263 H CB 0.906 30.525 29.762 -0.237 0.000 1.458 263 H HN 0.463 nan 8.280 nan 0.000 0.531 264 T N 1.987 116.376 114.554 -0.274 0.000 2.940 264 T HA 0.083 4.433 4.350 -0.000 0.000 0.309 264 T C 0.191 174.845 174.700 -0.076 0.000 1.056 264 T CA 0.538 62.542 62.100 -0.160 0.000 1.137 264 T CB 1.133 69.978 68.868 -0.038 0.000 0.976 264 T HN 0.301 nan 8.240 nan 0.000 0.547 269 L N 4.318 125.456 121.223 -0.142 0.000 2.342 269 L HA 0.553 4.892 4.340 -0.000 0.000 0.276 269 L C -0.831 175.743 176.870 -0.493 0.000 0.997 269 L CA -0.532 54.136 54.840 -0.287 0.000 0.838 269 L CB 2.030 43.883 42.059 -0.343 0.000 1.224 269 L HN 0.344 nan 8.230 nan 0.000 0.416 270 L N 4.181 125.263 121.223 -0.236 0.000 2.282 270 L HA 0.574 4.914 4.340 -0.000 0.000 0.288 270 L C -1.069 175.609 176.870 -0.320 0.000 1.033 270 L CA 0.140 54.857 54.840 -0.205 0.000 0.807 270 L CB 0.626 42.708 42.059 0.037 0.000 1.209 270 L HN 0.249 nan 8.230 nan 0.000 0.423 271 Y N 1.950 122.278 120.300 0.047 0.000 2.630 271 Y HA 0.397 4.946 4.550 -0.001 0.000 0.337 271 Y C 1.244 177.170 175.900 0.044 0.000 1.051 271 Y CA -0.882 57.222 58.100 0.006 0.000 1.121 271 Y CB 0.998 39.461 38.460 0.005 0.000 1.299 271 Y HN 0.625 nan 8.280 nan 0.000 0.498 272 E N 0.176 120.504 120.200 0.214 0.000 2.160 272 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 272 E C 0.596 177.289 176.600 0.156 0.000 0.991 272 E CA 1.821 58.307 56.400 0.142 0.000 0.810 272 E CB 0.108 29.865 29.700 0.096 0.000 0.742 272 E HN 0.674 nan 8.360 nan 0.000 0.466 273 E N -0.790 119.518 120.200 0.181 0.000 2.447 273 E HA 0.180 4.530 4.350 -0.000 0.000 0.195 273 E C 0.483 177.216 176.600 0.222 0.000 1.028 273 E CA 0.377 56.863 56.400 0.144 0.000 0.876 273 E CB 1.298 31.028 29.700 0.051 0.000 0.885 273 E HN 0.249 nan 8.360 nan 0.000 0.500 274 G N -0.264 108.741 108.800 0.342 0.000 2.368 274 G HA2 0.256 4.216 3.960 -0.000 0.000 0.269 274 G HA3 0.256 4.216 3.960 -0.000 0.000 0.269 274 G C -2.135 172.953 174.900 0.314 0.000 1.291 274 G CA -0.776 44.575 45.100 0.418 0.000 0.903 274 G HN 0.045 nan 8.290 nan 0.000 0.483 275 L N 0.042 121.374 121.223 0.182 0.000 2.381 275 L HA 0.947 5.286 4.340 -0.000 0.000 0.268 275 L C -0.139 176.809 176.870 0.130 0.000 0.997 275 L CA -0.761 54.066 54.840 -0.020 0.000 0.818 275 L CB 2.095 43.965 42.059 -0.317 0.000 1.310 275 L HN 0.819 nan 8.230 nan 0.000 0.416 276 R N 2.962 123.488 120.500 0.043 0.000 2.670 276 R HA 0.836 5.176 4.340 -0.000 0.000 0.289 276 R C -1.788 174.557 176.300 0.075 0.000 0.965 276 R CA -0.705 55.417 56.100 0.037 0.000 0.899 276 R CB 2.061 32.453 30.300 0.154 0.000 1.173 276 R HN 0.566 nan 8.270 nan 0.000 0.456 277 V N 4.286 124.270 119.914 0.117 0.000 2.513 277 V HA 0.478 4.598 4.120 -0.000 0.000 0.299 277 V C -0.638 175.539 176.094 0.138 0.000 1.035 277 V CA -0.699 61.739 62.300 0.229 0.000 0.889 277 V CB 1.940 34.081 31.823 0.531 0.000 0.988 277 V HN 0.476 nan 8.190 nan 0.000 0.440 278 V N 6.195 126.227 119.914 0.197 0.000 2.531 278 V HA 0.553 4.672 4.120 -0.000 0.000 0.301 278 V C -0.450 175.893 176.094 0.415 0.000 1.034 278 V CA -0.389 62.043 62.300 0.219 0.000 0.865 278 V CB 1.860 33.754 31.823 0.117 0.000 0.995 278 V HN 0.687 nan 8.190 nan 0.000 0.424 279 I N 5.341 126.256 120.570 0.575 0.000 2.433 279 I HA 0.692 4.862 4.170 -0.000 0.000 0.292 279 I C -0.140 176.311 176.117 0.556 0.000 1.001 279 I CA -0.236 61.377 61.300 0.521 0.000 1.119 279 I CB 1.738 40.040 38.000 0.504 0.000 1.289 279 I HN 1.018 nan 8.210 nan 0.000 0.438 280 H N 1.120 120.347 119.070 0.262 0.000 3.110 280 H HA 0.503 5.059 4.556 -0.001 0.000 0.277 280 H C -0.259 175.160 175.328 0.152 0.000 1.571 280 H CA -0.301 55.888 56.048 0.234 0.000 1.206 280 H CB 1.286 31.165 29.762 0.196 0.000 1.852 280 H HN 0.346 nan 8.280 nan 0.000 0.629 281 T N -2.270 112.321 114.554 0.061 0.000 3.058 281 T HA 0.343 4.693 4.350 -0.000 0.000 0.278 281 T C -0.131 174.582 174.700 0.022 0.000 0.974 281 T CA -0.146 61.945 62.100 -0.015 0.000 0.893 281 T CB -0.162 68.758 68.868 0.087 0.000 1.138 281 T HN 0.396 nan 8.240 nan 0.000 0.529 282 S N 2.798 118.485 115.700 -0.022 0.000 2.525 282 S HA 0.433 4.903 4.470 -0.000 0.000 0.278 282 S C 0.193 174.815 174.600 0.037 0.000 1.234 282 S CA -0.805 57.319 58.200 -0.126 0.000 1.058 282 S CB 0.669 63.403 63.200 -0.776 0.000 0.983 282 S HN 0.383 nan 8.310 nan 0.000 0.495 283 N N 1.598 120.282 118.700 -0.027 0.000 2.371 283 N HA 0.091 4.831 4.740 -0.000 0.000 0.243 283 N C -0.260 175.375 175.510 0.209 0.000 1.287 283 N CA 0.064 53.136 53.050 0.036 0.000 0.911 283 N CB 0.402 38.877 38.487 -0.020 0.000 1.142 283 N HN 0.498 nan 8.380 nan 0.000 0.451 284 L N 2.571 123.864 121.223 0.117 0.000 2.648 284 L HA 0.333 4.672 4.340 -0.000 0.000 0.238 284 L C 0.240 177.145 176.870 0.059 0.000 1.316 284 L CA -0.111 54.913 54.840 0.306 0.000 1.241 284 L CB -0.850 41.365 42.059 0.261 0.000 1.499 284 L HN 0.326 nan 8.230 nan 0.000 0.411 285 I N -5.213 115.178 120.570 -0.298 0.000 2.865 285 I HA 0.297 4.466 4.170 -0.000 0.000 0.302 285 I C 1.215 176.694 176.117 -1.064 0.000 1.140 285 I CA -0.880 60.030 61.300 -0.651 0.000 1.021 285 I CB 1.693 39.545 38.000 -0.246 0.000 1.233 285 I HN 0.116 nan 8.210 nan 0.000 0.427 286 H N 4.053 122.284 119.070 -1.399 0.000 2.353 286 H HA -0.165 4.390 4.556 -0.000 0.000 0.298 286 H C 1.770 176.964 175.328 -0.224 0.000 1.103 286 H CA 2.811 58.315 56.048 -0.907 0.000 1.293 286 H CB 0.386 29.806 29.762 -0.569 0.000 1.372 286 H HN 0.863 nan 8.280 nan 0.000 0.501 287 A N 0.630 123.408 122.820 -0.070 0.000 1.972 287 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 287 A C 1.998 179.560 177.584 -0.036 0.000 1.169 287 A CA 1.808 53.859 52.037 0.024 0.000 0.635 287 A CB -0.413 18.609 19.000 0.037 0.000 0.810 287 A HN 0.453 nan 8.150 nan 0.000 0.446 288 D N -2.391 117.950 120.400 -0.097 0.000 2.348 288 D HA -0.041 4.599 4.640 -0.000 0.000 0.216 288 D C 0.558 176.733 176.300 -0.208 0.000 0.970 288 D CA 0.698 54.579 54.000 -0.197 0.000 0.889 288 D CB -0.105 40.512 40.800 -0.304 0.000 0.912 288 D HN 0.744 nan 8.370 nan 0.000 0.524 289 W N -1.402 119.860 121.300 -0.064 0.000 2.846 289 W HA 0.223 4.883 4.660 -0.001 0.000 0.391 289 W C 1.560 178.123 176.519 0.073 0.000 1.011 289 W CA -0.457 56.935 57.345 0.078 0.000 1.832 289 W CB -0.025 29.582 29.460 0.244 0.000 1.151 289 W HN 0.010 nan 8.180 nan 0.000 0.582 290 H N 0.366 119.441 119.070 0.008 0.000 2.315 290 H HA 0.177 4.733 4.556 -0.001 0.000 0.318 290 H C 1.119 176.444 175.328 -0.004 0.000 1.068 290 H CA 1.686 57.695 56.048 -0.066 0.000 1.465 290 H CB 0.317 29.981 29.762 -0.163 0.000 1.475 290 H HN -0.007 nan 8.280 nan 0.000 0.597 291 Q N 0.344 120.080 119.800 -0.106 0.000 2.115 291 Q HA 0.217 4.557 4.340 -0.000 0.000 0.249 291 Q C -0.667 175.278 176.000 -0.091 0.000 0.830 291 Q CA -0.309 55.399 55.803 -0.159 0.000 1.104 291 Q CB 1.443 30.065 28.738 -0.194 0.000 1.207 291 Q HN 0.150 nan 8.270 nan 0.000 0.464 292 K N 0.714 121.068 120.400 -0.077 0.000 2.185 292 K HA 0.428 4.748 4.320 -0.000 0.000 0.240 292 K C -0.138 176.422 176.600 -0.066 0.000 0.983 292 K CA -0.519 55.708 56.287 -0.100 0.000 0.873 292 K CB 1.518 33.944 32.500 -0.124 0.000 1.118 292 K HN -0.167 nan 8.250 nan 0.000 0.441 293 T N 3.043 117.552 114.554 -0.075 0.000 2.728 293 T HA 0.209 4.559 4.350 -0.000 0.000 0.296 293 T C -0.196 174.508 174.700 0.006 0.000 0.940 293 T CA -0.459 61.650 62.100 0.016 0.000 1.013 293 T CB 0.464 69.408 68.868 0.127 0.000 0.912 293 T HN 0.200 nan 8.240 nan 0.000 0.484 294 Q N 1.429 121.240 119.800 0.017 0.000 2.451 294 Q HA 0.656 4.995 4.340 -0.000 0.000 0.281 294 Q C -0.177 175.869 176.000 0.077 0.000 1.099 294 Q CA -0.935 54.878 55.803 0.017 0.000 0.806 294 Q CB 2.797 31.445 28.738 -0.150 0.000 1.419 294 Q HN 0.766 nan 8.270 nan 0.000 0.427 295 G N 0.591 109.499 108.800 0.179 0.000 2.453 295 G HA2 0.791 4.751 3.960 -0.000 0.000 0.323 295 G HA3 0.791 4.751 3.960 -0.000 0.000 0.323 295 G C -0.863 174.232 174.900 0.325 0.000 1.198 295 G CA -0.452 44.816 45.100 0.279 0.000 0.959 295 G HN 0.418 nan 8.290 nan 0.000 0.482 296 I N 0.145 120.907 120.570 0.320 0.000 2.569 296 I HA 0.342 4.511 4.170 -0.000 0.000 0.290 296 I C -1.522 174.971 176.117 0.626 0.000 1.088 296 I CA -0.597 60.957 61.300 0.423 0.000 1.047 296 I CB 2.806 40.964 38.000 0.264 0.000 1.237 296 I HN 0.612 nan 8.210 nan 0.000 0.421 297 W N 8.142 129.745 121.300 0.505 0.000 2.475 297 W HA 0.706 5.366 4.660 -0.001 0.000 0.317 297 W C -1.919 174.834 176.519 0.389 0.000 1.046 297 W CA -0.665 57.002 57.345 0.537 0.000 1.215 297 W CB 1.034 30.802 29.460 0.514 0.000 1.335 297 W HN 0.258 nan 8.180 nan 0.000 0.471 298 L N 7.008 127.955 121.223 -0.461 0.000 2.305 298 L HA 0.371 4.711 4.340 -0.000 0.000 0.284 298 L C 0.863 177.004 176.870 -1.215 0.000 1.013 298 L CA -0.896 53.571 54.840 -0.622 0.000 0.819 298 L CB 1.418 43.372 42.059 -0.174 0.000 1.227 298 L HN 0.606 nan 8.230 nan 0.000 0.417 299 S N 3.709 118.645 115.700 -1.273 0.000 2.600 299 S HA 0.490 4.959 4.470 -0.000 0.000 0.265 299 S C -2.323 171.921 174.600 -0.594 0.000 1.325 299 S CA -1.039 56.550 58.200 -1.018 0.000 1.002 299 S CB 0.594 63.398 63.200 -0.659 0.000 0.921 299 S HN 0.338 nan 8.310 nan 0.000 0.554 300 P HA 0.221 nan 4.420 nan 0.000 0.274 300 P C -0.537 176.451 177.300 -0.521 0.000 1.260 300 P CA -0.766 62.121 63.100 -0.354 0.000 0.793 300 P CB 0.145 31.733 31.700 -0.187 0.000 1.048 301 L N 1.581 122.651 121.223 -0.254 0.000 2.433 301 L HA 0.167 4.507 4.340 -0.000 0.000 0.275 301 L C -0.885 175.964 176.870 -0.034 0.000 1.128 301 L CA -0.076 54.681 54.840 -0.138 0.000 0.875 301 L CB -1.353 40.675 42.059 -0.052 0.000 1.171 301 L HN 0.117 nan 8.230 nan 0.000 0.463 302 Y N 7.322 127.713 120.300 0.151 0.000 2.365 302 Y HA 0.423 4.973 4.550 -0.001 0.000 0.340 302 Y C -1.909 174.157 175.900 0.276 0.000 1.016 302 Y CA -2.920 55.293 58.100 0.189 0.000 1.196 302 Y CB 0.021 38.600 38.460 0.198 0.000 1.167 302 Y HN 0.555 nan 8.280 nan 0.000 0.509 303 P HA 0.152 nan 4.420 nan 0.000 0.276 303 P C -0.413 177.027 177.300 0.233 0.000 1.244 303 P CA -0.668 62.603 63.100 0.285 0.000 0.801 303 P CB 1.254 33.056 31.700 0.171 0.000 1.006 304 R N 1.930 122.455 120.500 0.041 0.000 2.438 304 R HA 0.316 4.655 4.340 -0.000 0.000 0.287 304 R C 0.066 176.290 176.300 -0.128 0.000 1.077 304 R CA -0.604 55.296 56.100 -0.333 0.000 1.034 304 R CB -0.059 30.050 30.300 -0.319 0.000 0.993 304 R HN 0.450 nan 8.270 nan 0.000 0.459 305 I N 3.784 124.277 120.570 -0.128 0.000 2.496 305 I HA 0.073 4.242 4.170 -0.000 0.000 0.285 305 I C 0.760 176.851 176.117 -0.044 0.000 1.080 305 I CA -0.126 61.152 61.300 -0.037 0.000 1.404 305 I CB 1.283 39.282 38.000 -0.002 0.000 1.403 305 I HN 0.708 nan 8.210 nan 0.000 0.539 306 A N 5.298 128.105 122.820 -0.021 0.000 2.498 306 A HA 0.029 4.349 4.320 -0.000 0.000 0.239 306 A C -0.074 177.496 177.584 -0.024 0.000 1.068 306 A CA -0.378 51.646 52.037 -0.022 0.000 0.766 306 A CB -0.096 18.895 19.000 -0.014 0.000 1.003 306 A HN 0.696 nan 8.150 nan 0.000 0.497 307 D N 1.026 121.413 120.400 -0.023 0.000 2.531 307 D HA 0.358 4.998 4.640 -0.000 0.000 0.239 307 D C 1.388 177.673 176.300 -0.025 0.000 1.144 307 D CA 2.167 56.155 54.000 -0.020 0.000 0.869 307 D CB 0.295 41.086 40.800 -0.016 0.000 1.160 307 D HN 1.107 nan 8.370 nan 0.000 0.484 308 G N 1.976 110.760 108.800 -0.026 0.000 2.176 308 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 308 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 308 G C 0.636 175.485 174.900 -0.085 0.000 0.979 308 G CA 0.430 45.504 45.100 -0.043 0.000 0.641 308 G HN 0.601 nan 8.290 nan 0.000 0.530 309 T N 1.323 115.833 114.554 -0.074 0.000 2.902 309 T HA 0.636 4.986 4.350 -0.000 0.000 0.283 309 T C -0.324 174.344 174.700 -0.054 0.000 1.009 309 T CA 0.326 62.355 62.100 -0.118 0.000 1.051 309 T CB 1.268 70.102 68.868 -0.056 0.000 0.999 309 T HN 0.723 nan 8.240 nan 0.000 0.474 310 H N 0.395 119.470 119.070 0.009 0.000 2.589 310 H HA 0.785 5.341 4.556 -0.001 0.000 0.351 310 H C -0.802 174.537 175.328 0.019 0.000 1.074 310 H CA -1.305 54.750 56.048 0.012 0.000 1.203 310 H CB 0.931 30.698 29.762 0.009 0.000 1.558 310 H HN 0.696 nan 8.280 nan 0.000 0.522 311 K N 0.493 121.020 120.400 0.212 0.000 2.579 311 K HA 0.430 4.750 4.320 -0.000 0.000 0.284 311 K C -0.078 176.577 176.600 0.091 0.000 0.990 311 K CA -0.392 55.980 56.287 0.141 0.000 0.880 311 K CB 1.330 33.900 32.500 0.116 0.000 1.488 311 K HN 0.489 nan 8.250 nan 0.000 0.425 312 S N -0.108 115.632 115.700 0.067 0.000 2.395 312 S HA 0.095 4.565 4.470 -0.000 0.000 0.225 312 S C 1.565 176.207 174.600 0.069 0.000 1.027 312 S CA 0.931 59.166 58.200 0.059 0.000 0.965 312 S CB -0.744 62.479 63.200 0.039 0.000 0.812 312 S HN 1.553 nan 8.310 nan 0.000 0.482 313 G N 0.777 109.618 108.800 0.069 0.000 2.168 313 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 313 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 313 G C -0.157 174.774 174.900 0.051 0.000 0.997 313 G CA 0.517 45.656 45.100 0.064 0.000 0.708 313 G HN 0.794 nan 8.290 nan 0.000 0.520 314 E N 0.811 121.046 120.200 0.058 0.000 2.277 314 E HA 0.666 5.016 4.350 -0.000 0.000 0.274 314 E C 0.764 177.417 176.600 0.088 0.000 1.022 314 E CA 0.127 56.567 56.400 0.067 0.000 0.853 314 E CB 0.894 30.626 29.700 0.052 0.000 1.086 314 E HN 0.568 nan 8.360 nan 0.000 0.397 315 S N 2.801 118.567 115.700 0.109 0.000 2.713 315 S HA 0.474 4.944 4.470 -0.000 0.000 0.283 315 S C -1.873 172.786 174.600 0.098 0.000 1.161 315 S CA -1.191 57.061 58.200 0.087 0.000 0.999 315 S CB 1.269 64.509 63.200 0.066 0.000 1.039 315 S HN 0.442 nan 8.310 nan 0.000 0.548 316 P HA 0.010 nan 4.420 nan 0.000 0.225 316 P C 1.135 178.331 177.300 -0.172 0.000 1.148 316 P CA 1.097 64.187 63.100 -0.016 0.000 0.779 316 P CB -0.432 31.246 31.700 -0.036 0.000 0.780 317 T N -6.245 108.158 114.554 -0.251 0.000 3.107 317 T HA 0.058 4.407 4.350 -0.000 0.000 0.249 317 T C 0.558 175.163 174.700 -0.157 0.000 1.096 317 T CA -0.174 61.575 62.100 -0.586 0.000 1.012 317 T CB -1.203 67.048 68.868 -1.029 0.000 0.977 317 T HN 0.281 nan 8.240 nan 0.000 0.527 318 H N -1.338 117.719 119.070 -0.021 0.000 2.936 318 H HA -0.193 4.362 4.556 -0.001 0.000 0.276 318 H C 0.595 175.958 175.328 0.058 0.000 1.216 318 H CA 0.339 56.411 56.048 0.039 0.000 1.132 318 H CB -1.992 27.805 29.762 0.059 0.000 1.303 318 H HN 0.463 nan 8.280 nan 0.000 0.370 319 F N 1.704 121.667 119.950 0.022 0.000 2.171 319 F HA -0.133 4.394 4.527 -0.001 0.000 0.300 319 F C 2.371 178.176 175.800 0.009 0.000 1.090 319 F CA 2.119 60.114 58.000 -0.007 0.000 1.293 319 F CB -0.022 38.961 39.000 -0.029 0.000 1.013 319 F HN 0.117 nan 8.300 nan 0.000 0.486 320 K N 0.298 120.795 120.400 0.163 0.000 1.985 320 K HA -0.161 4.158 4.320 -0.000 0.000 0.210 320 K C 2.285 178.856 176.600 -0.050 0.000 1.047 320 K CA 1.371 57.680 56.287 0.037 0.000 0.932 320 K CB -0.539 31.979 32.500 0.030 0.000 0.716 320 K HN 0.258 nan 8.250 nan 0.000 0.439 321 A N 1.302 124.105 122.820 -0.029 0.000 1.940 321 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 321 A C 1.713 179.273 177.584 -0.040 0.000 1.176 321 A CA 2.031 54.043 52.037 -0.042 0.000 0.631 321 A CB -0.894 18.070 19.000 -0.060 0.000 0.814 321 A HN 0.579 nan 8.150 nan 0.000 0.446 322 N N -0.670 117.995 118.700 -0.059 0.000 2.188 322 N HA -0.114 4.625 4.740 -0.000 0.000 0.184 322 N C 1.617 177.082 175.510 -0.075 0.000 1.018 322 N CA 1.157 54.163 53.050 -0.074 0.000 0.858 322 N CB -0.179 38.251 38.487 -0.096 0.000 0.989 322 N HN 0.407 nan 8.380 nan 0.000 0.426 323 L N 1.271 122.359 121.223 -0.224 0.000 2.072 323 L HA 0.049 4.388 4.340 -0.000 0.000 0.205 323 L C 1.767 178.658 176.870 0.034 0.000 1.079 323 L CA 1.230 55.966 54.840 -0.172 0.000 0.752 323 L CB -0.293 41.566 42.059 -0.333 0.000 0.906 323 L HN 0.163 nan 8.230 nan 0.000 0.436 324 I N -1.079 119.483 120.570 -0.014 0.000 2.286 324 I HA -0.284 3.885 4.170 -0.000 0.000 0.248 324 I C 2.299 178.485 176.117 0.114 0.000 1.115 324 I CA 1.287 62.595 61.300 0.013 0.000 1.392 324 I CB -0.312 37.620 38.000 -0.113 0.000 1.065 324 I HN 0.218 nan 8.210 nan 0.000 0.418 325 S N -0.228 115.556 115.700 0.141 0.000 2.383 325 S HA -0.205 4.265 4.470 -0.000 0.000 0.227 325 S C 1.913 176.754 174.600 0.402 0.000 1.026 325 S CA 1.004 59.342 58.200 0.231 0.000 0.981 325 S CB -0.386 62.915 63.200 0.168 0.000 0.818 325 S HN 0.445 nan 8.310 nan 0.000 0.472 326 Y N 2.428 122.937 120.300 0.347 0.000 2.128 326 Y HA -0.118 4.432 4.550 -0.001 0.000 0.284 326 Y C 1.846 177.954 175.900 0.348 0.000 1.154 326 Y CA 1.418 59.738 58.100 0.367 0.000 1.149 326 Y CB -0.456 38.155 38.460 0.251 0.000 0.976 326 Y HN 0.139 nan 8.280 nan 0.000 0.505 327 L N -1.018 120.329 121.223 0.207 0.000 2.141 327 L HA -0.205 4.134 4.340 -0.000 0.000 0.209 327 L C 2.261 179.250 176.870 0.199 0.000 1.094 327 L CA 1.690 56.617 54.840 0.145 0.000 0.763 327 L CB -0.836 41.306 42.059 0.137 0.000 0.908 327 L HN 0.196 nan 8.230 nan 0.000 0.437 328 T N -0.097 114.570 114.554 0.188 0.000 2.915 328 T HA -0.087 4.262 4.350 -0.000 0.000 0.269 328 T C 1.961 176.772 174.700 0.184 0.000 1.071 328 T CA 1.070 63.278 62.100 0.181 0.000 1.132 328 T CB -0.095 68.876 68.868 0.171 0.000 0.878 328 T HN 0.433 nan 8.240 nan 0.000 0.479 329 A N 0.221 123.138 122.820 0.161 0.000 2.070 329 A HA -0.050 4.269 4.320 -0.000 0.000 0.220 329 A C 1.800 179.426 177.584 0.069 0.000 1.159 329 A CA 1.034 53.110 52.037 0.065 0.000 0.656 329 A CB -0.829 18.086 19.000 -0.142 0.000 0.800 329 A HN 0.547 nan 8.150 nan 0.000 0.453 330 Y N -0.650 119.661 120.300 0.019 0.000 2.352 330 Y HA -0.100 4.450 4.550 -0.001 0.000 0.292 330 Y C 1.193 177.131 175.900 0.064 0.000 1.136 330 Y CA 0.762 58.916 58.100 0.089 0.000 1.227 330 Y CB -0.700 37.784 38.460 0.041 0.000 0.991 330 Y HN 0.572 nan 8.280 nan 0.000 0.545 331 N N -0.162 118.665 118.700 0.212 0.000 2.699 331 N HA -0.208 4.532 4.740 -0.000 0.000 0.256 331 N C -0.853 174.735 175.510 0.129 0.000 0.993 331 N CA -0.040 53.093 53.050 0.140 0.000 0.759 331 N CB -0.715 37.831 38.487 0.098 0.000 0.906 331 N HN 0.283 nan 8.380 nan 0.000 0.541 332 A N 0.875 123.781 122.820 0.143 0.000 2.256 332 A HA 0.500 4.820 4.320 -0.000 0.000 0.317 332 A C -1.286 176.338 177.584 0.066 0.000 1.318 332 A CA -1.382 50.710 52.037 0.093 0.000 0.894 332 A CB 0.995 20.040 19.000 0.075 0.000 1.165 332 A HN 0.190 nan 8.150 nan 0.000 0.525 333 P HA -0.226 nan 4.420 nan 0.000 0.217 333 P C 1.692 179.020 177.300 0.046 0.000 1.151 333 P CA 2.154 65.282 63.100 0.047 0.000 0.849 333 P CB 0.179 31.901 31.700 0.036 0.000 0.787 334 S N -1.568 114.154 115.700 0.036 0.000 2.515 334 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 334 S C 1.664 176.322 174.600 0.097 0.000 0.987 334 S CA 0.654 58.881 58.200 0.045 0.000 0.936 334 S CB -1.236 61.974 63.200 0.016 0.000 0.766 334 S HN 0.111 nan 8.310 nan 0.000 0.528 335 L N 0.302 121.575 121.223 0.085 0.000 2.567 335 L HA 0.227 4.567 4.340 -0.000 0.000 0.225 335 L C 2.695 179.672 176.870 0.180 0.000 1.119 335 L CA 0.139 55.071 54.840 0.154 0.000 0.871 335 L CB -0.246 41.843 42.059 0.050 0.000 1.036 335 L HN 0.235 nan 8.230 nan 0.000 0.459 336 K N 1.527 121.998 120.400 0.118 0.000 2.032 336 K HA -0.264 4.056 4.320 -0.000 0.000 0.209 336 K C 1.840 178.495 176.600 0.092 0.000 1.048 336 K CA 2.096 58.447 56.287 0.106 0.000 0.927 336 K CB -0.033 32.510 32.500 0.070 0.000 0.712 336 K HN 0.483 nan 8.250 nan 0.000 0.441 337 E N -1.041 119.177 120.200 0.030 0.000 2.118 337 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 337 E C 1.880 178.405 176.600 -0.124 0.000 0.992 337 E CA 1.262 57.611 56.400 -0.084 0.000 0.804 337 E CB -0.377 29.208 29.700 -0.191 0.000 0.741 337 E HN 0.430 nan 8.360 nan 0.000 0.458 338 W N 0.824 122.163 121.300 0.064 0.000 2.418 338 W HA 0.091 4.751 4.660 -0.000 0.000 0.292 338 W C 2.290 178.866 176.519 0.095 0.000 1.213 338 W CA 0.361 57.756 57.345 0.082 0.000 1.283 338 W CB -0.026 29.494 29.460 0.100 0.000 1.119 338 W HN 0.040 nan 8.180 nan 0.000 0.542 339 I N 0.265 121.016 120.570 0.301 0.000 2.208 339 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 339 I C 1.783 178.048 176.117 0.247 0.000 1.097 339 I CA 1.377 62.809 61.300 0.220 0.000 1.363 339 I CB -0.516 37.607 38.000 0.204 0.000 1.051 339 I HN -0.083 nan 8.210 nan 0.000 0.413 340 D N 0.382 120.918 120.400 0.227 0.000 2.144 340 D HA -0.116 4.523 4.640 -0.000 0.000 0.200 340 D C 2.369 178.789 176.300 0.199 0.000 0.978 340 D CA 0.981 55.113 54.000 0.220 0.000 0.833 340 D CB -0.248 40.611 40.800 0.099 0.000 0.961 340 D HN 0.137 nan 8.370 nan 0.000 0.470 341 V N 1.141 121.142 119.914 0.145 0.000 2.343 341 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 341 V C 2.481 178.764 176.094 0.315 0.000 1.051 341 V CA 1.149 63.562 62.300 0.189 0.000 1.036 341 V CB -0.309 31.551 31.823 0.061 0.000 0.654 341 V HN 0.181 nan 8.190 nan 0.000 0.451 342 I N -1.069 119.647 120.570 0.243 0.000 2.226 342 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 342 I C 2.524 178.731 176.117 0.151 0.000 1.100 342 I CA 1.366 62.770 61.300 0.173 0.000 1.374 342 I CB -0.652 37.399 38.000 0.086 0.000 1.057 342 I HN 0.370 nan 8.210 nan 0.000 0.413 343 H N 1.260 120.419 119.070 0.148 0.000 2.390 343 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 343 H C 1.844 177.232 175.328 0.100 0.000 1.106 343 H CA 1.193 57.304 56.048 0.105 0.000 1.297 343 H CB -0.022 29.789 29.762 0.081 0.000 1.375 343 H HN 0.134 nan 8.280 nan 0.000 0.509 344 K N 0.645 121.197 120.400 0.254 0.000 2.486 344 K HA 0.031 4.351 4.320 -0.000 0.000 0.194 344 K C 0.129 176.710 176.600 -0.031 0.000 1.033 344 K CA 0.290 56.638 56.287 0.102 0.000 1.004 344 K CB -0.166 32.367 32.500 0.054 0.000 0.798 344 K HN 0.427 nan 8.250 nan 0.000 0.495 345 H N -0.833 118.298 119.070 0.102 0.000 2.616 345 H HA 0.242 4.798 4.556 -0.000 0.000 0.353 345 H C -0.779 174.580 175.328 0.052 0.000 1.170 345 H CA -0.944 55.163 56.048 0.098 0.000 1.212 345 H CB 1.301 31.146 29.762 0.138 0.000 1.653 345 H HN -0.193 nan 8.280 nan 0.000 0.537 346 D N 1.938 122.449 120.400 0.186 0.000 2.428 346 D HA 0.097 4.737 4.640 -0.000 0.000 0.221 346 D C -0.388 175.946 176.300 0.056 0.000 1.123 346 D CA -0.231 53.838 54.000 0.114 0.000 0.869 346 D CB 0.511 41.393 40.800 0.136 0.000 1.032 346 D HN 0.299 nan 8.370 nan 0.000 0.506 347 L N 3.009 124.161 121.223 -0.118 0.000 2.791 347 L HA 0.080 4.419 4.340 -0.000 0.000 0.239 347 L C 2.142 179.007 176.870 -0.009 0.000 1.203 347 L CA 0.116 54.718 54.840 -0.397 0.000 1.002 347 L CB -0.214 41.526 42.059 -0.531 0.000 1.295 347 L HN 0.382 nan 8.230 nan 0.000 0.504 348 S N -1.579 114.169 115.700 0.081 0.000 2.442 348 S HA -0.118 4.352 4.470 -0.000 0.000 0.236 348 S C 1.526 176.196 174.600 0.116 0.000 1.007 348 S CA 0.800 59.057 58.200 0.095 0.000 0.965 348 S CB -0.140 63.113 63.200 0.089 0.000 0.773 348 S HN 0.428 nan 8.310 nan 0.000 0.504 349 E N 1.630 121.935 120.200 0.175 0.000 2.482 349 E HA 0.060 4.409 4.350 -0.000 0.000 0.196 349 E C 0.125 176.816 176.600 0.151 0.000 1.047 349 E CA 0.249 56.743 56.400 0.155 0.000 0.869 349 E CB -0.541 29.257 29.700 0.162 0.000 0.836 349 E HN 0.510 nan 8.360 nan 0.000 0.520 350 T N 3.435 118.096 114.554 0.179 0.000 2.905 350 T HA -0.012 4.338 4.350 -0.000 0.000 0.299 350 T C 0.934 175.629 174.700 -0.008 0.000 1.024 350 T CA 0.257 62.411 62.100 0.090 0.000 1.151 350 T CB 0.106 68.928 68.868 -0.075 0.000 0.987 350 T HN 0.243 nan 8.240 nan 0.000 0.535 351 N N 0.766 119.471 118.700 0.009 0.000 2.238 351 N HA 0.179 4.919 4.740 -0.000 0.000 0.235 351 N C -0.186 175.262 175.510 -0.104 0.000 1.209 351 N CA -0.467 52.564 53.050 -0.031 0.000 0.879 351 N CB 0.047 38.579 38.487 0.075 0.000 1.136 351 N HN 0.463 nan 8.380 nan 0.000 0.517 352 V N -3.125 116.632 119.914 -0.263 0.000 3.019 352 V HA 0.675 4.795 4.120 -0.000 0.000 0.317 352 V C -0.999 174.881 176.094 -0.355 0.000 1.094 352 V CA -1.197 60.879 62.300 -0.374 0.000 1.000 352 V CB 1.105 32.467 31.823 -0.769 0.000 1.060 352 V HN -0.018 nan 8.190 nan 0.000 0.443 353 Y N 1.445 121.659 120.300 -0.143 0.000 2.360 353 Y HA 0.667 5.216 4.550 -0.001 0.000 0.337 353 Y C -0.027 175.842 175.900 -0.051 0.000 1.039 353 Y CA -0.613 57.461 58.100 -0.044 0.000 1.109 353 Y CB 1.845 40.249 38.460 -0.092 0.000 1.201 353 Y HN 0.697 nan 8.280 nan 0.000 0.458 354 L N 5.024 126.323 121.223 0.125 0.000 2.367 354 L HA 0.398 4.738 4.340 -0.000 0.000 0.275 354 L C -0.788 176.070 176.870 -0.020 0.000 1.129 354 L CA 0.205 55.023 54.840 -0.036 0.000 0.839 354 L CB 0.014 41.898 42.059 -0.292 0.000 1.133 354 L HN 0.494 nan 8.230 nan 0.000 0.453 355 I N 5.556 126.109 120.570 -0.029 0.000 2.420 355 I HA 0.419 4.588 4.170 -0.000 0.000 0.282 355 I C 0.417 176.531 176.117 -0.005 0.000 1.019 355 I CA -0.398 60.910 61.300 0.012 0.000 1.130 355 I CB 1.268 39.296 38.000 0.048 0.000 1.262 355 I HN 0.727 nan 8.210 nan 0.000 0.454 356 G N 3.450 112.316 108.800 0.110 0.000 2.454 356 G HA2 0.652 4.612 3.960 -0.000 0.000 0.329 356 G HA3 0.652 4.612 3.960 -0.000 0.000 0.329 356 G C -0.984 174.076 174.900 0.268 0.000 1.177 356 G CA -0.360 44.821 45.100 0.135 0.000 0.951 356 G HN 0.459 nan 8.290 nan 0.000 0.485 357 S N -0.761 114.990 115.700 0.085 0.000 2.500 357 S HA 0.781 5.251 4.470 -0.000 0.000 0.301 357 S C -0.343 174.120 174.600 -0.227 0.000 1.092 357 S CA -0.508 57.672 58.200 -0.034 0.000 1.030 357 S CB 1.963 65.096 63.200 -0.111 0.000 1.031 357 S HN 0.762 nan 8.310 nan 0.000 0.483 358 T N 2.761 116.949 114.554 -0.609 0.000 2.903 358 T HA 0.621 4.971 4.350 -0.000 0.000 0.299 358 T C -3.055 171.288 174.700 -0.595 0.000 1.093 358 T CA -2.205 59.376 62.100 -0.865 0.000 1.002 358 T CB 1.350 69.483 68.868 -1.225 0.000 1.127 358 T HN 0.182 nan 8.240 nan 0.000 0.488 359 P HA 0.574 nan 4.420 nan 0.000 0.271 359 P C -0.107 177.054 177.300 -0.231 0.000 1.216 359 P CA 0.454 63.334 63.100 -0.368 0.000 0.776 359 P CB 0.867 32.317 31.700 -0.417 0.000 0.881 360 G N 1.819 110.469 108.800 -0.250 0.000 2.343 360 G HA2 0.251 4.211 3.960 -0.000 0.000 0.289 360 G HA3 0.251 4.211 3.960 -0.000 0.000 0.289 360 G C -1.762 172.665 174.900 -0.787 0.000 1.295 360 G CA -0.896 43.834 45.100 -0.617 0.000 0.869 360 G HN 0.399 nan 8.290 nan 0.000 0.522 361 R N -0.246 119.680 120.500 -0.956 0.000 2.388 361 R HA 0.533 4.873 4.340 -0.000 0.000 0.314 361 R C -1.447 174.440 176.300 -0.687 0.000 0.959 361 R CA -0.417 55.321 56.100 -0.603 0.000 0.851 361 R CB 1.275 31.399 30.300 -0.294 0.000 1.168 361 R HN 0.257 nan 8.270 nan 0.000 0.472 362 F N 1.598 121.535 119.950 -0.022 0.000 2.436 362 F HA 0.399 4.926 4.527 -0.001 0.000 0.340 362 F C 0.589 176.348 175.800 -0.069 0.000 1.113 362 F CA -0.610 57.382 58.000 -0.013 0.000 1.022 362 F CB 1.734 40.759 39.000 0.042 0.000 1.128 362 F HN 0.224 nan 8.300 nan 0.000 0.466 363 Q N 0.809 120.665 119.800 0.094 0.000 2.416 363 Q HA 0.687 5.026 4.340 -0.000 0.000 0.279 363 Q C 0.527 176.536 176.000 0.015 0.000 1.101 363 Q CA -0.528 55.285 55.803 0.016 0.000 0.830 363 Q CB 2.395 31.132 28.738 -0.002 0.000 1.402 363 Q HN 0.900 nan 8.270 nan 0.000 0.445 364 G N 0.808 109.601 108.800 -0.012 0.000 2.566 364 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.280 364 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.280 364 G C 0.745 175.634 174.900 -0.018 0.000 1.225 364 G CA 0.419 45.514 45.100 -0.008 0.000 0.966 364 G HN 0.921 nan 8.290 nan 0.000 0.560 365 S N -0.401 115.291 115.700 -0.013 0.000 2.481 365 S HA 0.008 4.478 4.470 -0.000 0.000 0.231 365 S C 1.966 176.535 174.600 -0.052 0.000 0.996 365 S CA 1.700 59.884 58.200 -0.027 0.000 0.942 365 S CB 0.058 63.243 63.200 -0.025 0.000 0.768 365 S HN 0.703 nan 8.310 nan 0.000 0.520 366 Q N 0.912 120.698 119.800 -0.023 0.000 2.364 366 Q HA 0.050 4.390 4.340 -0.000 0.000 0.207 366 Q C 1.889 177.839 176.000 -0.084 0.000 0.970 366 Q CA 0.732 56.520 55.803 -0.025 0.000 0.888 366 Q CB -0.121 28.700 28.738 0.140 0.000 0.951 366 Q HN 0.608 nan 8.270 nan 0.000 0.469 367 K N 0.521 120.874 120.400 -0.079 0.000 2.147 367 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 367 K C 0.978 177.461 176.600 -0.194 0.000 1.049 367 K CA 1.099 57.264 56.287 -0.202 0.000 0.936 367 K CB 0.143 32.389 32.500 -0.423 0.000 0.722 367 K HN 0.179 nan 8.250 nan 0.000 0.446 368 D N 0.463 120.797 120.400 -0.110 0.000 2.363 368 D HA -0.061 4.579 4.640 -0.000 0.000 0.226 368 D C 1.156 177.303 176.300 -0.255 0.000 1.020 368 D CA 0.484 54.443 54.000 -0.067 0.000 0.892 368 D CB -0.079 40.691 40.800 -0.049 0.000 0.900 368 D HN 0.120 nan 8.370 nan 0.000 0.531 369 N N -0.292 118.103 118.700 -0.508 0.000 2.270 369 N HA -0.059 4.681 4.740 -0.000 0.000 0.181 369 N C 0.069 174.907 175.510 -1.120 0.000 1.016 369 N CA 0.640 53.078 53.050 -1.019 0.000 0.870 369 N CB 0.245 37.752 38.487 -1.633 0.000 0.979 369 N HN 0.307 nan 8.380 nan 0.000 0.431 370 W N -0.940 120.221 121.300 -0.231 0.000 3.029 370 W HA 0.565 5.225 4.660 -0.000 0.000 0.339 370 W C 1.167 177.652 176.519 -0.056 0.000 1.198 370 W CA -0.924 56.306 57.345 -0.192 0.000 1.148 370 W CB 0.095 29.327 29.460 -0.380 0.000 1.451 370 W HN 0.032 nan 8.180 nan 0.000 0.564 371 G N 1.313 110.301 108.800 0.314 0.000 2.667 371 G HA2 -0.522 3.437 3.960 -0.000 0.000 0.379 371 G HA3 -0.522 3.437 3.960 -0.000 0.000 0.379 371 G C 0.882 176.100 174.900 0.530 0.000 1.236 371 G CA 2.187 47.496 45.100 0.349 0.000 0.946 371 G HN 1.133 nan 8.290 nan 0.000 0.573 372 H N -1.169 118.298 119.070 0.660 0.000 2.457 372 H HA 0.247 4.802 4.556 -0.001 0.000 0.294 372 H C 2.261 177.660 175.328 0.119 0.000 1.064 372 H CA 1.730 57.989 56.048 0.352 0.000 1.330 372 H CB -0.335 29.532 29.762 0.175 0.000 1.395 372 H HN 0.349 nan 8.280 nan 0.000 0.541 373 F N 0.830 120.649 119.950 -0.219 0.000 2.325 373 F HA 0.061 4.587 4.527 -0.001 0.000 0.299 373 F C 2.643 178.366 175.800 -0.129 0.000 1.090 373 F CA 1.021 58.919 58.000 -0.171 0.000 1.392 373 F CB -0.106 38.776 39.000 -0.196 0.000 1.053 373 F HN 0.172 nan 8.300 nan 0.000 0.521 374 R N 0.635 121.182 120.500 0.078 0.000 2.075 374 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 374 R C 2.036 178.286 176.300 -0.082 0.000 1.126 374 R CA 1.344 57.426 56.100 -0.030 0.000 0.963 374 R CB -1.067 29.225 30.300 -0.013 0.000 0.858 374 R HN 0.262 nan 8.270 nan 0.000 0.435 375 L N 1.211 122.401 121.223 -0.055 0.000 2.012 375 L HA -0.116 4.223 4.340 -0.000 0.000 0.210 375 L C 2.210 178.891 176.870 -0.315 0.000 1.073 375 L CA 2.174 56.889 54.840 -0.208 0.000 0.748 375 L CB -0.767 41.156 42.059 -0.226 0.000 0.891 375 L HN 0.320 nan 8.230 nan 0.000 0.431 376 K N -0.471 119.763 120.400 -0.277 0.000 2.020 376 K HA -0.311 4.009 4.320 -0.000 0.000 0.212 376 K C 2.316 178.749 176.600 -0.278 0.000 1.050 376 K CA 2.119 58.215 56.287 -0.319 0.000 0.929 376 K CB -0.183 32.086 32.500 -0.385 0.000 0.714 376 K HN 0.191 nan 8.250 nan 0.000 0.443 377 K N 0.866 121.136 120.400 -0.216 0.000 2.026 377 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 377 K C 1.982 178.434 176.600 -0.247 0.000 1.048 377 K CA 1.445 57.615 56.287 -0.195 0.000 0.929 377 K CB -0.241 32.178 32.500 -0.136 0.000 0.713 377 K HN 0.202 nan 8.250 nan 0.000 0.439 378 L N 0.186 121.251 121.223 -0.263 0.000 2.093 378 L HA -0.127 4.212 4.340 -0.000 0.000 0.208 378 L C 2.254 178.911 176.870 -0.356 0.000 1.085 378 L CA 0.925 55.580 54.840 -0.307 0.000 0.755 378 L CB -0.322 41.511 42.059 -0.376 0.000 0.904 378 L HN 0.194 nan 8.230 nan 0.000 0.435 379 L N -0.260 120.731 121.223 -0.387 0.000 2.156 379 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 379 L C 2.632 179.328 176.870 -0.290 0.000 1.095 379 L CA 1.120 55.731 54.840 -0.382 0.000 0.770 379 L CB -0.393 41.396 42.059 -0.450 0.000 0.914 379 L HN 0.248 nan 8.230 nan 0.000 0.439 380 K N 0.143 120.374 120.400 -0.281 0.000 2.057 380 K HA -0.177 4.142 4.320 -0.000 0.000 0.206 380 K C 1.544 177.979 176.600 -0.275 0.000 1.050 380 K CA 1.647 57.788 56.287 -0.243 0.000 0.935 380 K CB 0.116 32.485 32.500 -0.219 0.000 0.715 380 K HN 0.157 nan 8.250 nan 0.000 0.439 381 D N -0.619 119.551 120.400 -0.383 0.000 2.194 381 D HA -0.062 4.577 4.640 -0.000 0.000 0.204 381 D C 1.143 177.047 176.300 -0.660 0.000 0.964 381 D CA 1.041 54.689 54.000 -0.587 0.000 0.846 381 D CB 0.220 40.486 40.800 -0.891 0.000 0.962 381 D HN 0.376 nan 8.370 nan 0.000 0.490 382 H N -1.289 117.647 119.070 -0.223 0.000 3.233 382 H HA 0.505 5.061 4.556 -0.001 0.000 0.263 382 H C 0.471 175.703 175.328 -0.160 0.000 1.168 382 H CA -0.135 55.798 56.048 -0.192 0.000 1.159 382 H CB 0.613 30.197 29.762 -0.297 0.000 1.593 382 H HN -0.014 nan 8.280 nan 0.000 0.580 390 E N 0.552 120.638 120.200 -0.191 0.000 2.551 390 E HA 0.269 4.619 4.350 -0.000 0.000 0.286 390 E C 1.473 178.125 176.600 0.087 0.000 0.719 390 E CA 0.921 57.313 56.400 -0.014 0.000 1.509 390 E CB -0.648 29.080 29.700 0.047 0.000 1.531 390 E HN 1.796 nan 8.360 nan 0.000 0.526 391 S N -0.128 115.673 115.700 0.169 0.000 2.871 391 S HA 0.134 4.604 4.470 -0.000 0.000 0.254 391 S C -0.682 174.020 174.600 0.171 0.000 1.088 391 S CA -0.609 57.662 58.200 0.118 0.000 1.166 391 S CB -1.029 62.203 63.200 0.054 0.000 0.826 391 S HN 0.403 nan 8.310 nan 0.000 0.471 392 W N 3.425 124.650 121.300 -0.124 0.000 2.308 392 W HA 0.360 5.020 4.660 -0.001 0.000 0.324 392 W C -2.307 174.102 176.519 -0.184 0.000 1.387 392 W CA -2.174 55.069 57.345 -0.170 0.000 1.250 392 W CB -0.297 29.066 29.460 -0.161 0.000 1.257 392 W HN 0.206 nan 8.180 nan 0.000 0.554 393 P HA 0.140 nan 4.420 nan 0.000 0.273 393 P C -0.670 176.572 177.300 -0.096 0.000 1.250 393 P CA -0.237 62.779 63.100 -0.139 0.000 0.793 393 P CB 0.834 32.441 31.700 -0.155 0.000 1.011 394 V N 0.947 120.785 119.914 -0.128 0.000 2.555 394 V HA 0.328 4.447 4.120 -0.000 0.000 0.302 394 V C -0.012 176.077 176.094 -0.008 0.000 1.038 394 V CA -0.646 61.604 62.300 -0.084 0.000 0.887 394 V CB 2.173 33.958 31.823 -0.062 0.000 0.991 394 V HN 0.196 nan 8.190 nan 0.000 0.434 395 V N 3.357 123.291 119.914 0.033 0.000 2.495 395 V HA 0.849 4.968 4.120 -0.000 0.000 0.298 395 V C 0.476 176.642 176.094 0.120 0.000 1.031 395 V CA -0.277 62.096 62.300 0.121 0.000 0.871 395 V CB 1.850 33.765 31.823 0.153 0.000 0.988 395 V HN 0.977 nan 8.190 nan 0.000 0.432 396 G N 3.009 111.906 108.800 0.162 0.000 2.495 396 G HA2 0.651 4.611 3.960 -0.000 0.000 0.318 396 G HA3 0.651 4.611 3.960 -0.000 0.000 0.318 396 G C -1.377 173.479 174.900 -0.072 0.000 1.257 396 G CA -0.361 44.807 45.100 0.114 0.000 0.962 396 G HN 0.480 nan 8.290 nan 0.000 0.483 397 Q N 1.161 120.762 119.800 -0.333 0.000 2.263 397 Q HA 0.586 4.925 4.340 -0.000 0.000 0.266 397 Q C -1.906 173.879 176.000 -0.359 0.000 1.002 397 Q CA -0.667 54.847 55.803 -0.481 0.000 0.790 397 Q CB 1.938 30.431 28.738 -0.409 0.000 1.272 397 Q HN 0.641 nan 8.270 nan 0.000 0.435 398 F N -0.012 119.855 119.950 -0.138 0.000 2.745 398 F HA 0.558 5.085 4.527 -0.001 0.000 0.316 398 F C 0.408 176.194 175.800 -0.022 0.000 1.155 398 F CA -0.548 57.408 58.000 -0.074 0.000 0.937 398 F CB 1.010 40.003 39.000 -0.011 0.000 1.361 398 F HN 0.294 nan 8.300 nan 0.000 0.472 399 S N -0.993 114.841 115.700 0.224 0.000 2.559 399 S HA 0.475 4.945 4.470 -0.000 0.000 0.226 399 S C 0.017 174.804 174.600 0.311 0.000 1.000 399 S CA 0.315 58.605 58.200 0.151 0.000 0.948 399 S CB 0.071 63.245 63.200 -0.044 0.000 0.870 399 S HN 0.863 nan 8.310 nan 0.000 0.497 400 S N 0.024 115.893 115.700 0.282 0.000 2.550 400 S HA 0.690 5.160 4.470 -0.000 0.000 0.270 400 S C -1.751 172.734 174.600 -0.192 0.000 1.145 400 S CA -0.476 57.754 58.200 0.050 0.000 0.852 400 S CB 1.754 64.918 63.200 -0.059 0.000 1.119 400 S HN 0.256 nan 8.310 nan 0.000 0.465 401 V N 2.524 122.183 119.914 -0.425 0.000 2.656 401 V HA 0.777 4.897 4.120 -0.000 0.000 0.307 401 V C 0.964 176.842 176.094 -0.360 0.000 1.051 401 V CA -0.326 61.620 62.300 -0.591 0.000 0.893 401 V CB 1.475 32.697 31.823 -1.002 0.000 0.999 401 V HN 1.013 nan 8.190 nan 0.000 0.426 402 G N 1.758 110.366 108.800 -0.320 0.000 2.537 402 G HA2 0.457 4.417 3.960 -0.000 0.000 0.297 402 G HA3 0.457 4.417 3.960 -0.000 0.000 0.297 402 G C -0.167 174.626 174.900 -0.179 0.000 1.310 402 G CA -0.510 44.454 45.100 -0.228 0.000 1.027 402 G HN 0.636 nan 8.290 nan 0.000 0.505 403 S N -0.018 115.594 115.700 -0.146 0.000 2.455 403 S HA 0.144 4.613 4.470 -0.000 0.000 0.278 403 S C 1.176 175.692 174.600 -0.140 0.000 1.216 403 S CA -0.327 57.815 58.200 -0.097 0.000 1.055 403 S CB 0.538 63.689 63.200 -0.082 0.000 0.939 403 S HN 0.398 nan 8.310 nan 0.000 0.494 404 L N 2.825 124.018 121.223 -0.049 0.000 2.616 404 L HA 0.358 4.698 4.340 -0.000 0.000 0.229 404 L C 1.152 178.145 176.870 0.204 0.000 1.110 404 L CA -0.083 54.774 54.840 0.028 0.000 0.884 404 L CB -0.557 41.616 42.059 0.189 0.000 1.115 404 L HN 0.868 nan 8.230 nan 0.000 0.481 405 G N -0.673 108.252 108.800 0.208 0.000 2.423 405 G HA2 0.021 3.981 3.960 -0.000 0.000 0.684 405 G HA3 0.021 3.981 3.960 -0.000 0.000 0.684 405 G C 0.250 175.342 174.900 0.319 0.000 1.309 405 G CA -0.367 44.853 45.100 0.200 0.000 0.950 405 G HN -0.057 nan 8.290 nan 0.000 0.587 406 A N -0.440 122.467 122.820 0.146 0.000 2.119 406 A HA 0.448 4.768 4.320 -0.000 0.000 0.217 406 A C 1.041 178.560 177.584 -0.109 0.000 1.153 406 A CA 2.592 54.706 52.037 0.128 0.000 0.692 406 A CB -0.505 18.518 19.000 0.038 0.000 0.799 406 A HN 1.924 nan 8.150 nan 0.000 0.458 407 D N -3.667 116.437 120.400 -0.494 0.000 2.643 407 D HA 0.229 4.869 4.640 -0.000 0.000 0.283 407 D C 0.369 175.789 176.300 -1.467 0.000 1.242 407 D CA -0.032 53.198 54.000 -1.284 0.000 0.863 407 D CB -0.074 40.350 40.800 -0.626 0.000 1.382 407 D HN 0.140 nan 8.370 nan 0.000 0.444 408 E N -0.432 118.822 120.200 -1.577 0.000 2.338 408 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 408 E C 1.121 177.512 176.600 -0.348 0.000 1.007 408 E CA 1.300 57.155 56.400 -0.909 0.000 0.849 408 E CB -0.223 29.272 29.700 -0.342 0.000 0.774 408 E HN 0.351 nan 8.360 nan 0.000 0.506 409 S N 0.306 115.827 115.700 -0.299 0.000 2.527 409 S HA 0.037 4.507 4.470 -0.000 0.000 0.222 409 S C 1.658 176.210 174.600 -0.080 0.000 0.985 409 S CA -0.082 58.028 58.200 -0.149 0.000 0.921 409 S CB 0.125 63.250 63.200 -0.125 0.000 0.772 409 S HN 0.060 nan 8.310 nan 0.000 0.529 410 K N -0.163 120.195 120.400 -0.069 0.000 2.097 410 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 410 K C 1.280 177.996 176.600 0.193 0.000 1.050 410 K CA 1.239 57.555 56.287 0.049 0.000 0.938 410 K CB -0.229 32.306 32.500 0.060 0.000 0.718 410 K HN 0.746 nan 8.250 nan 0.000 0.442 411 W N -1.367 119.912 121.300 -0.035 0.000 4.104 411 W HA 0.088 4.747 4.660 -0.000 0.000 0.160 411 W C 1.426 177.940 176.519 -0.008 0.000 0.955 411 W CA -0.382 56.960 57.345 -0.005 0.000 1.538 411 W CB -0.346 29.120 29.460 0.011 0.000 0.551 411 W HN -0.139 nan 8.180 nan 0.000 0.972 412 L N 1.337 122.688 121.223 0.214 0.000 1.994 412 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 412 L C 1.807 178.605 176.870 -0.120 0.000 1.071 412 L CA 2.880 57.748 54.840 0.046 0.000 0.745 412 L CB -0.981 41.222 42.059 0.241 0.000 0.892 412 L HN 0.251 nan 8.230 nan 0.000 0.431 413 C N -1.363 117.886 119.300 -0.085 0.000 2.551 413 C HA 0.098 4.557 4.460 -0.000 0.000 0.277 413 C C 2.875 177.775 174.990 -0.150 0.000 1.349 413 C CA 0.473 59.437 59.018 -0.090 0.000 1.750 413 C CB -0.773 26.959 27.740 -0.014 0.000 2.058 413 C HN 0.765 nan 8.230 nan 0.000 0.518 414 S N 2.651 118.256 115.700 -0.157 0.000 2.317 414 S HA -0.147 4.322 4.470 -0.000 0.000 0.212 414 S C 1.657 176.119 174.600 -0.229 0.000 1.030 414 S CA 1.449 59.560 58.200 -0.148 0.000 0.970 414 S CB -0.729 62.421 63.200 -0.082 0.000 0.928 414 S HN 0.827 nan 8.310 nan 0.000 0.451 415 E N -0.203 119.797 120.200 -0.334 0.000 2.166 415 E HA 0.067 4.417 4.350 -0.000 0.000 0.192 415 E C 1.962 178.105 176.600 -0.762 0.000 0.967 415 E CA 0.206 56.357 56.400 -0.415 0.000 0.840 415 E CB -0.571 29.028 29.700 -0.170 0.000 0.795 415 E HN 0.445 nan 8.360 nan 0.000 0.470 416 F N 2.709 121.886 119.950 -1.290 0.000 2.060 416 F HA -0.033 4.494 4.527 -0.000 0.000 0.295 416 F C 2.351 177.674 175.800 -0.794 0.000 1.120 416 F CA 1.869 59.048 58.000 -1.370 0.000 1.205 416 F CB -0.131 37.832 39.000 -1.728 0.000 0.986 416 F HN -0.134 nan 8.300 nan 0.000 0.470 417 K N 0.001 120.064 120.400 -0.561 0.000 2.097 417 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 417 K C 2.050 178.400 176.600 -0.416 0.000 1.049 417 K CA 1.488 57.504 56.287 -0.451 0.000 0.933 417 K CB -0.160 32.214 32.500 -0.210 0.000 0.717 417 K HN 0.162 nan 8.250 nan 0.000 0.442 418 E N 0.920 120.889 120.200 -0.386 0.000 2.085 418 E HA -0.078 4.271 4.350 -0.000 0.000 0.194 418 E C 0.770 177.152 176.600 -0.364 0.000 0.994 418 E CA 0.580 56.790 56.400 -0.317 0.000 0.801 418 E CB -0.192 29.344 29.700 -0.274 0.000 0.743 418 E HN 0.190 nan 8.360 nan 0.000 0.453 422 T N 2.819 117.282 114.554 -0.152 0.000 2.851 422 T HA 0.718 5.067 4.350 -0.000 0.000 0.298 422 T C -0.254 174.359 174.700 -0.146 0.000 0.977 422 T CA 0.487 62.481 62.100 -0.176 0.000 1.126 422 T CB 0.993 69.718 68.868 -0.240 0.000 0.916 422 T HN 0.242 nan 8.240 nan 0.000 0.529 423 L N 3.140 124.273 121.223 -0.149 0.000 2.611 423 L HA 0.533 4.873 4.340 -0.000 0.000 0.263 423 L C 0.548 177.322 176.870 -0.160 0.000 0.969 423 L CA -0.558 54.193 54.840 -0.148 0.000 0.894 423 L CB 1.219 43.184 42.059 -0.155 0.000 1.229 423 L HN 1.000 nan 8.230 nan 0.000 0.416 435 V N 4.189 124.080 119.914 -0.038 0.000 2.540 435 V HA 0.274 4.393 4.120 -0.000 0.000 0.297 435 V C -2.173 173.871 176.094 -0.083 0.000 1.024 435 V CA -0.599 61.669 62.300 -0.053 0.000 1.105 435 V CB 0.002 31.790 31.823 -0.058 0.000 0.938 435 V HN 0.304 nan 8.190 nan 0.000 0.482 436 P HA 0.276 nan 4.420 nan 0.000 0.276 436 P C -0.805 176.255 177.300 -0.401 0.000 1.230 436 P CA -0.422 62.511 63.100 -0.278 0.000 0.776 436 P CB 0.704 32.173 31.700 -0.384 0.000 0.888 437 L N 5.117 126.194 121.223 -0.244 0.000 2.298 437 L HA 0.433 4.772 4.340 -0.000 0.000 0.284 437 L C -1.493 175.391 176.870 0.022 0.000 1.013 437 L CA -0.652 54.152 54.840 -0.060 0.000 0.824 437 L CB 0.169 42.369 42.059 0.235 0.000 1.221 437 L HN 0.291 nan 8.230 nan 0.000 0.418 438 Y N 5.792 126.206 120.300 0.190 0.000 2.328 438 Y HA 0.562 5.111 4.550 -0.001 0.000 0.337 438 Y C -0.430 175.543 175.900 0.121 0.000 0.966 438 Y CA -1.010 57.127 58.100 0.062 0.000 1.136 438 Y CB 1.455 39.735 38.460 -0.299 0.000 1.170 438 Y HN 0.361 nan 8.280 nan 0.000 0.470 439 L N 5.492 126.981 121.223 0.444 0.000 2.296 439 L HA 0.542 4.881 4.340 -0.000 0.000 0.286 439 L C -0.577 176.309 176.870 0.027 0.000 1.023 439 L CA -0.702 54.315 54.840 0.296 0.000 0.812 439 L CB 1.600 43.953 42.059 0.490 0.000 1.223 439 L HN 0.600 nan 8.230 nan 0.000 0.421 440 I N 3.724 124.128 120.570 -0.276 0.000 2.321 440 I HA 0.357 4.526 4.170 -0.000 0.000 0.291 440 I C -1.044 174.697 176.117 -0.626 0.000 0.998 440 I CA -0.505 60.595 61.300 -0.332 0.000 1.227 440 I CB 1.185 38.977 38.000 -0.347 0.000 1.368 440 I HN 0.485 nan 8.210 nan 0.000 0.466 441 Y N 8.211 128.159 120.300 -0.588 0.000 2.482 441 Y HA 0.428 4.977 4.550 -0.001 0.000 0.334 441 Y C -2.792 173.064 175.900 -0.074 0.000 1.091 441 Y CA -2.188 55.562 58.100 -0.582 0.000 1.027 441 Y CB 2.488 40.375 38.460 -0.955 0.000 1.306 441 Y HN 0.360 nan 8.280 nan 0.000 0.446 442 P HA 0.073 nan 4.420 nan 0.000 0.264 442 P C -0.742 176.490 177.300 -0.113 0.000 1.193 442 P CA 0.299 63.190 63.100 -0.348 0.000 0.763 442 P CB 0.780 32.169 31.700 -0.517 0.000 0.810 443 S N 1.794 117.475 115.700 -0.031 0.000 2.608 443 S HA 0.092 4.562 4.470 -0.000 0.000 0.261 443 S C 1.381 175.974 174.600 -0.011 0.000 1.314 443 S CA -0.577 57.548 58.200 -0.126 0.000 0.992 443 S CB 0.104 63.005 63.200 -0.499 0.000 0.935 443 S HN 0.167 nan 8.310 nan 0.000 0.564 444 V N 0.959 120.888 119.914 0.025 0.000 2.407 444 V HA -0.133 3.986 4.120 -0.000 0.000 0.248 444 V C 2.819 178.896 176.094 -0.028 0.000 1.055 444 V CA 2.428 64.768 62.300 0.067 0.000 1.049 444 V CB -1.355 30.386 31.823 -0.136 0.000 0.662 444 V HN 1.004 nan 8.190 nan 0.000 0.455 445 E N 0.975 121.122 120.200 -0.087 0.000 2.110 445 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 445 E C 1.885 178.405 176.600 -0.132 0.000 0.988 445 E CA 1.921 58.260 56.400 -0.102 0.000 0.804 445 E CB -0.456 29.182 29.700 -0.102 0.000 0.745 445 E HN 0.743 nan 8.360 nan 0.000 0.458 446 N N -0.743 117.880 118.700 -0.129 0.000 2.069 446 N HA -0.173 4.566 4.740 -0.000 0.000 0.191 446 N C 1.727 177.116 175.510 -0.202 0.000 1.031 446 N CA 1.528 54.505 53.050 -0.122 0.000 0.852 446 N CB -0.006 38.436 38.487 -0.075 0.000 1.018 446 N HN 0.020 nan 8.380 nan 0.000 0.423 447 V N 1.156 120.902 119.914 -0.279 0.000 2.358 447 V HA -0.181 3.938 4.120 -0.000 0.000 0.246 447 V C 2.334 178.158 176.094 -0.450 0.000 1.047 447 V CA 1.370 63.396 62.300 -0.457 0.000 1.035 447 V CB -0.556 30.797 31.823 -0.783 0.000 0.658 447 V HN 0.284 nan 8.190 nan 0.000 0.452 448 R N 0.768 121.024 120.500 -0.407 0.000 2.103 448 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 448 R C 2.013 178.036 176.300 -0.461 0.000 1.142 448 R CA 2.130 57.848 56.100 -0.637 0.000 0.960 448 R CB -0.355 29.701 30.300 -0.407 0.000 0.858 448 R HN 0.676 nan 8.270 nan 0.000 0.439 449 T N -1.494 112.882 114.554 -0.296 0.000 3.206 449 T HA 0.126 4.476 4.350 -0.000 0.000 0.253 449 T C 0.623 175.202 174.700 -0.200 0.000 1.042 449 T CA -0.019 61.945 62.100 -0.227 0.000 0.931 449 T CB 0.108 68.880 68.868 -0.161 0.000 1.029 449 T HN 0.239 nan 8.240 nan 0.000 0.564 450 S N 0.714 116.279 115.700 -0.225 0.000 2.608 450 S HA 0.366 4.836 4.470 -0.000 0.000 0.261 450 S C 1.372 175.883 174.600 -0.149 0.000 1.314 450 S CA -0.860 57.235 58.200 -0.176 0.000 0.992 450 S CB 0.402 63.476 63.200 -0.210 0.000 0.935 450 S HN 0.266 nan 8.310 nan 0.000 0.564 451 L N 0.212 121.376 121.223 -0.098 0.000 2.079 451 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 451 L C 2.697 179.607 176.870 0.066 0.000 1.081 451 L CA 1.779 56.590 54.840 -0.048 0.000 0.752 451 L CB -0.538 41.495 42.059 -0.043 0.000 0.896 451 L HN 0.760 nan 8.230 nan 0.000 0.433 452 E N -1.009 119.217 120.200 0.043 0.000 2.318 452 E HA 0.146 4.496 4.350 -0.000 0.000 0.193 452 E C 1.071 177.774 176.600 0.172 0.000 0.998 452 E CA 0.507 56.989 56.400 0.136 0.000 0.859 452 E CB 0.335 30.041 29.700 0.011 0.000 0.812 452 E HN 0.441 nan 8.360 nan 0.000 0.492 453 G N -0.020 108.764 108.800 -0.027 0.000 2.593 453 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.237 453 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.237 453 G C 0.337 175.105 174.900 -0.220 0.000 1.312 453 G CA 0.084 45.099 45.100 -0.142 0.000 0.896 453 G HN 0.156 nan 8.290 nan 0.000 0.574 454 Y N 1.506 121.738 120.300 -0.113 0.000 2.193 454 Y HA -0.017 4.533 4.550 -0.000 0.000 0.285 454 Y C 0.763 176.322 175.900 -0.568 0.000 1.166 454 Y CA 2.424 60.299 58.100 -0.376 0.000 1.181 454 Y CB -1.600 36.850 38.460 -0.017 0.000 0.976 454 Y HN 0.347 nan 8.280 nan 0.000 0.520 455 P HA -0.171 nan 4.420 nan 0.000 0.222 455 P C 1.265 178.527 177.300 -0.064 0.000 1.142 455 P CA 1.848 65.027 63.100 0.132 0.000 0.788 455 P CB -0.165 31.683 31.700 0.247 0.000 0.767 456 A N -0.131 122.558 122.820 -0.218 0.000 2.019 456 A HA -0.053 4.266 4.320 -0.000 0.000 0.219 456 A C 2.362 179.715 177.584 -0.384 0.000 1.164 456 A CA 1.729 53.607 52.037 -0.264 0.000 0.644 456 A CB -1.691 17.114 19.000 -0.325 0.000 0.805 456 A HN 0.300 nan 8.150 nan 0.000 0.449 457 G N -0.708 107.683 108.800 -0.682 0.000 2.559 457 G HA2 0.115 4.075 3.960 -0.000 0.000 0.216 457 G HA3 0.115 4.075 3.960 -0.000 0.000 0.216 457 G C 1.294 176.298 174.900 0.174 0.000 1.126 457 G CA 0.940 45.554 45.100 -0.810 0.000 0.778 457 G HN 0.652 nan 8.290 nan 0.000 0.543 458 G N 0.158 109.099 108.800 0.235 0.000 2.509 458 G HA2 0.005 3.965 3.960 -0.000 0.000 0.218 458 G HA3 0.005 3.965 3.960 -0.000 0.000 0.218 458 G C 1.414 176.548 174.900 0.390 0.000 1.124 458 G CA 0.983 46.395 45.100 0.519 0.000 0.776 458 G HN 0.385 nan 8.290 nan 0.000 0.547 459 S N -0.273 115.539 115.700 0.187 0.000 2.574 459 S HA 0.389 4.859 4.470 -0.000 0.000 0.242 459 S C 0.147 174.821 174.600 0.123 0.000 0.982 459 S CA -0.323 57.964 58.200 0.144 0.000 0.977 459 S CB 0.203 63.436 63.200 0.056 0.000 0.814 459 S HN 0.186 nan 8.310 nan 0.000 0.464 460 L N 2.787 124.099 121.223 0.148 0.000 2.556 460 L HA 0.330 4.670 4.340 -0.000 0.000 0.243 460 L C -2.479 174.554 176.870 0.272 0.000 1.331 460 L CA -1.549 53.419 54.840 0.214 0.000 0.927 460 L CB 1.300 43.443 42.059 0.140 0.000 1.219 460 L HN -0.124 nan 8.230 nan 0.000 0.490 461 P HA -0.067 nan 4.420 nan 0.000 0.228 461 P C -0.668 176.223 177.300 -0.681 0.000 1.748 461 P CA -0.058 62.468 63.100 -0.958 0.000 0.909 461 P CB -0.388 30.660 31.700 -1.087 0.000 1.882 462 Y N 2.418 122.563 120.300 -0.257 0.000 2.452 462 Y HA 0.265 4.814 4.550 -0.000 0.000 0.348 462 Y C 0.570 176.517 175.900 0.079 0.000 0.985 462 Y CA -1.600 56.462 58.100 -0.063 0.000 1.214 462 Y CB 0.332 38.852 38.460 0.100 0.000 1.136 462 Y HN 0.058 nan 8.280 nan 0.000 0.523 463 S N 4.960 120.778 115.700 0.197 0.000 2.610 463 S HA 0.199 4.668 4.470 -0.000 0.000 0.273 463 S C 1.011 175.586 174.600 -0.042 0.000 1.274 463 S CA -0.751 57.622 58.200 0.288 0.000 1.023 463 S CB 1.299 64.730 63.200 0.385 0.000 0.962 463 S HN 0.719 nan 8.310 nan 0.000 0.523 464 I N 1.543 122.101 120.570 -0.021 0.000 2.394 464 I HA -0.062 4.108 4.170 -0.000 0.000 0.251 464 I C 2.204 178.274 176.117 -0.079 0.000 1.136 464 I CA 1.512 62.744 61.300 -0.113 0.000 1.425 464 I CB -0.875 37.071 38.000 -0.089 0.000 1.079 464 I HN 0.787 nan 8.210 nan 0.000 0.425 465 Q N -0.172 119.616 119.800 -0.020 0.000 2.135 465 Q HA -0.155 4.184 4.340 -0.000 0.000 0.204 465 Q C 2.156 178.149 176.000 -0.012 0.000 0.981 465 Q CA 2.529 58.327 55.803 -0.008 0.000 0.856 465 Q CB -0.675 28.074 28.738 0.019 0.000 0.902 465 Q HN 0.487 nan 8.270 nan 0.000 0.425 466 T N 0.019 114.569 114.554 -0.006 0.000 2.770 466 T HA -0.010 4.340 4.350 -0.000 0.000 0.258 466 T C 1.874 176.572 174.700 -0.003 0.000 1.039 466 T CA 1.033 63.149 62.100 0.027 0.000 1.143 466 T CB -0.443 68.505 68.868 0.134 0.000 0.866 466 T HN 0.380 nan 8.240 nan 0.000 0.428 467 A N 2.393 125.108 122.820 -0.175 0.000 1.902 467 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 467 A C 2.181 179.744 177.584 -0.035 0.000 1.181 467 A CA 1.918 53.846 52.037 -0.183 0.000 0.623 467 A CB -0.680 17.978 19.000 -0.570 0.000 0.818 467 A HN 0.774 nan 8.150 nan 0.000 0.443 468 E N 0.078 120.247 120.200 -0.052 0.000 2.333 468 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 468 E C 1.331 177.926 176.600 -0.008 0.000 1.007 468 E CA 1.212 57.600 56.400 -0.020 0.000 0.845 468 E CB -0.223 29.462 29.700 -0.024 0.000 0.766 468 E HN 0.611 nan 8.360 nan 0.000 0.507 469 K N 0.623 121.018 120.400 -0.010 0.000 2.426 469 K HA -0.004 4.316 4.320 -0.000 0.000 0.193 469 K C 0.800 177.420 176.600 0.033 0.000 1.028 469 K CA 0.443 56.744 56.287 0.023 0.000 1.047 469 K CB 0.290 32.808 32.500 0.031 0.000 0.821 469 K HN 0.348 nan 8.250 nan 0.000 0.513 470 Q N -0.303 119.427 119.800 -0.117 0.000 2.632 470 Q HA 0.255 4.595 4.340 -0.000 0.000 0.352 470 Q C -0.300 175.216 176.000 -0.806 0.000 0.821 470 Q CA -0.305 55.232 55.803 -0.444 0.000 1.060 470 Q CB 0.199 28.583 28.738 -0.589 0.000 1.429 470 Q HN -0.082 nan 8.270 nan 0.000 0.391 471 N N 1.407 119.873 118.700 -0.390 0.000 2.364 471 N HA -0.122 4.617 4.740 -0.000 0.000 0.183 471 N C 1.368 176.624 175.510 -0.422 0.000 1.022 471 N CA 1.478 54.280 53.050 -0.414 0.000 0.883 471 N CB -0.090 38.369 38.487 -0.046 0.000 0.965 471 N HN 0.708 nan 8.380 nan 0.000 0.438 472 W N 0.805 121.999 121.300 -0.176 0.000 2.331 472 W HA -0.130 4.529 4.660 -0.000 0.000 0.291 472 W C 1.465 177.948 176.519 -0.061 0.000 1.214 472 W CA 0.081 57.381 57.345 -0.076 0.000 1.228 472 W CB -1.070 28.382 29.460 -0.014 0.000 1.135 472 W HN -0.005 nan 8.180 nan 0.000 0.537 473 L N 1.708 122.275 121.223 -1.095 0.000 2.141 473 L HA -0.091 4.248 4.340 -0.000 0.000 0.209 473 L C 2.497 179.045 176.870 -0.537 0.000 1.094 473 L CA 2.046 56.301 54.840 -0.974 0.000 0.763 473 L CB -1.108 40.068 42.059 -1.471 0.000 0.908 473 L HN 0.018 nan 8.230 nan 0.000 0.437 474 H N -1.653 117.085 119.070 -0.552 0.000 2.545 474 H HA -0.035 4.521 4.556 -0.001 0.000 0.282 474 H C 2.185 177.339 175.328 -0.289 0.000 1.020 474 H CA 0.746 56.375 56.048 -0.699 0.000 1.243 474 H CB -0.055 29.449 29.762 -0.430 0.000 1.377 474 H HN 0.522 nan 8.280 nan 0.000 0.581 475 S N -0.096 115.609 115.700 0.009 0.000 2.561 475 S HA -0.125 4.344 4.470 -0.000 0.000 0.225 475 S C 1.284 175.910 174.600 0.042 0.000 0.977 475 S CA 0.447 58.660 58.200 0.021 0.000 0.926 475 S CB -0.317 62.885 63.200 0.003 0.000 0.769 475 S HN 0.457 nan 8.310 nan 0.000 0.533 476 Y N 0.597 120.962 120.300 0.107 0.000 2.511 476 Y HA 0.383 4.933 4.550 -0.001 0.000 0.279 476 Y C 0.623 176.801 175.900 0.464 0.000 1.157 476 Y CA -0.588 57.700 58.100 0.313 0.000 1.300 476 Y CB -0.037 38.650 38.460 0.379 0.000 1.052 476 Y HN 0.230 nan 8.280 nan 0.000 0.529 477 F N 0.224 120.179 119.950 0.008 0.000 2.443 477 F HA 0.208 4.735 4.527 -0.001 0.000 0.353 477 F C 0.122 175.573 175.800 -0.581 0.000 1.101 477 F CA -0.500 57.317 58.000 -0.305 0.000 1.226 477 F CB 0.485 39.029 39.000 -0.761 0.000 1.140 477 F HN 0.035 nan 8.300 nan 0.000 0.557 478 H N 1.365 120.373 119.070 -0.104 0.000 2.679 478 H HA 0.320 4.876 4.556 -0.000 0.000 0.367 478 H C -0.682 174.761 175.328 0.191 0.000 1.162 478 H CA -1.058 55.013 56.048 0.038 0.000 1.181 478 H CB 1.445 31.202 29.762 -0.008 0.000 1.693 478 H HN 0.421 nan 8.280 nan 0.000 0.538 479 K N 1.013 121.632 120.400 0.365 0.000 2.319 479 K HA -0.017 4.303 4.320 -0.000 0.000 0.265 479 K C -0.266 176.417 176.600 0.139 0.000 1.000 479 K CA -0.356 56.096 56.287 0.275 0.000 0.943 479 K CB 1.084 33.655 32.500 0.118 0.000 0.950 479 K HN 0.515 nan 8.250 nan 0.000 0.485 480 W N 2.550 123.803 121.300 -0.078 0.000 2.419 480 W HA 0.132 4.792 4.660 -0.000 0.000 0.312 480 W C -0.797 175.661 176.519 -0.102 0.000 1.323 480 W CA 0.139 57.398 57.345 -0.145 0.000 1.293 480 W CB 0.986 30.328 29.460 -0.195 0.000 1.324 480 W HN 0.399 nan 8.180 nan 0.000 0.512 481 S N 4.649 119.898 115.700 -0.751 0.000 2.619 481 S HA 0.685 5.155 4.470 -0.000 0.000 0.280 481 S C -0.514 173.621 174.600 -0.776 0.000 1.150 481 S CA -0.254 57.583 58.200 -0.606 0.000 0.978 481 S CB 1.302 64.313 63.200 -0.315 0.000 1.041 481 S HN 0.675 nan 8.310 nan 0.000 0.485 482 A N 4.139 126.563 122.820 -0.660 0.000 3.045 482 A HA 0.396 4.715 4.320 -0.000 0.000 0.244 482 A C 0.952 178.347 177.584 -0.315 0.000 0.917 482 A CA -0.330 51.402 52.037 -0.509 0.000 1.075 482 A CB 0.096 18.764 19.000 -0.553 0.000 1.202 482 A HN 0.729 nan 8.150 nan 0.000 0.486 483 E N -0.189 119.852 120.200 -0.264 0.000 2.118 483 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 483 E C 1.859 178.353 176.600 -0.178 0.000 0.992 483 E CA 1.769 58.043 56.400 -0.210 0.000 0.804 483 E CB -0.453 29.158 29.700 -0.149 0.000 0.741 483 E HN 0.590 nan 8.360 nan 0.000 0.458 484 T N 0.766 115.228 114.554 -0.152 0.000 2.721 484 T HA -0.159 4.190 4.350 -0.000 0.000 0.268 484 T C 1.667 176.324 174.700 -0.070 0.000 1.038 484 T CA 2.021 64.062 62.100 -0.099 0.000 1.145 484 T CB -0.075 68.724 68.868 -0.114 0.000 0.858 484 T HN 0.270 nan 8.240 nan 0.000 0.459 485 S N -1.259 114.357 115.700 -0.140 0.000 2.650 485 S HA 0.483 4.953 4.470 -0.000 0.000 0.240 485 S C 1.407 175.785 174.600 -0.370 0.000 1.007 485 S CA 0.503 58.637 58.200 -0.110 0.000 0.984 485 S CB 0.241 63.408 63.200 -0.054 0.000 0.910 485 S HN 0.887 nan 8.310 nan 0.000 0.509 486 G N 1.912 110.269 108.800 -0.739 0.000 2.203 486 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.263 486 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.263 486 G C 0.469 175.037 174.900 -0.554 0.000 1.012 486 G CA 0.437 44.766 45.100 -1.286 0.000 0.749 486 G HN 0.578 nan 8.290 nan 0.000 0.512 487 R N -0.336 119.996 120.500 -0.281 0.000 2.613 487 R HA 0.314 4.654 4.340 -0.000 0.000 0.361 487 R C 2.007 178.354 176.300 0.078 0.000 1.072 487 R CA 0.452 56.522 56.100 -0.049 0.000 1.089 487 R CB 0.263 30.623 30.300 0.100 0.000 1.343 487 R HN 0.249 nan 8.270 nan 0.000 0.571 488 S N 1.107 116.757 115.700 -0.083 0.000 2.442 488 S HA -0.059 4.411 4.470 -0.000 0.000 0.236 488 S C 1.157 175.828 174.600 0.119 0.000 1.007 488 S CA 0.979 59.147 58.200 -0.053 0.000 0.965 488 S CB -0.020 63.087 63.200 -0.154 0.000 0.773 488 S HN 0.410 nan 8.310 nan 0.000 0.504 489 N N 0.787 119.512 118.700 0.042 0.000 2.230 489 N HA 0.330 5.070 4.740 -0.000 0.000 0.202 489 N C 0.114 175.618 175.510 -0.009 0.000 1.119 489 N CA 0.099 53.148 53.050 -0.001 0.000 0.851 489 N CB 0.468 38.921 38.487 -0.056 0.000 0.990 489 N HN 0.313 nan 8.380 nan 0.000 0.497 493 H N 1.354 120.254 119.070 -0.283 0.000 3.046 493 H HA 0.299 4.855 4.556 -0.001 0.000 0.262 493 H C 0.407 175.695 175.328 -0.066 0.000 1.044 493 H CA -0.273 55.684 56.048 -0.150 0.000 1.209 493 H CB 1.286 30.973 29.762 -0.124 0.000 1.507 493 H HN 0.448 nan 8.280 nan 0.000 0.507 494 I N 2.377 122.936 120.570 -0.018 0.000 2.892 494 I HA -0.010 4.159 4.170 -0.000 0.000 0.287 494 I C -0.679 175.460 176.117 0.036 0.000 1.205 494 I CA 0.222 61.566 61.300 0.073 0.000 1.409 494 I CB 0.395 38.526 38.000 0.218 0.000 1.367 494 I HN 0.050 nan 8.210 nan 0.000 0.597 495 K N 4.415 124.885 120.400 0.118 0.000 2.397 495 K HA 0.526 4.846 4.320 -0.000 0.000 0.253 495 K C -1.015 175.679 176.600 0.157 0.000 0.932 495 K CA -0.566 55.794 56.287 0.121 0.000 0.795 495 K CB 2.144 34.784 32.500 0.233 0.000 1.159 495 K HN 0.671 nan 8.250 nan 0.000 0.424 496 T N -1.116 113.397 114.554 -0.067 0.000 2.900 496 T HA 0.697 5.047 4.350 -0.000 0.000 0.303 496 T C -1.069 173.329 174.700 -0.503 0.000 1.142 496 T CA -0.764 61.264 62.100 -0.119 0.000 1.007 496 T CB 0.726 69.576 68.868 -0.029 0.000 1.156 496 T HN 0.373 nan 8.240 nan 0.000 0.490 500 P HA 0.210 nan 4.420 nan 0.000 0.279 500 P C -0.467 176.530 177.300 -0.505 0.000 1.252 500 P CA -0.322 62.662 63.100 -0.193 0.000 0.811 500 P CB 1.308 32.934 31.700 -0.122 0.000 1.035 501 S N 0.915 115.983 115.700 -1.054 0.000 2.600 501 S HA 0.191 4.661 4.470 -0.000 0.000 0.265 501 S C -1.675 172.216 174.600 -1.181 0.000 1.325 501 S CA -0.751 56.304 58.200 -1.908 0.000 1.002 501 S CB -0.431 61.633 63.200 -1.894 0.000 0.921 501 S HN 0.248 nan 8.310 nan 0.000 0.554 502 P HA -0.127 nan 4.420 nan 0.000 0.217 502 P C 0.564 177.538 177.300 -0.543 0.000 1.148 502 P CA 1.572 64.288 63.100 -0.639 0.000 0.828 502 P CB -0.178 31.303 31.700 -0.365 0.000 0.783 503 D N -2.580 117.567 120.400 -0.422 0.000 2.339 503 D HA -0.038 4.602 4.640 -0.000 0.000 0.217 503 D C 0.278 176.579 176.300 0.002 0.000 1.050 503 D CA -0.436 53.476 54.000 -0.145 0.000 0.856 503 D CB -1.164 39.573 40.800 -0.106 0.000 0.922 503 D HN 0.127 nan 8.370 nan 0.000 0.518 504 F N 0.023 119.844 119.950 -0.215 0.000 3.034 504 F HA -0.297 4.230 4.527 -0.000 0.000 0.286 504 F C 1.610 177.325 175.800 -0.140 0.000 0.804 504 F CA 0.748 58.647 58.000 -0.168 0.000 1.161 504 F CB -2.369 36.563 39.000 -0.113 0.000 1.317 504 F HN 0.213 nan 8.300 nan 0.000 0.453 505 S N -1.074 114.593 115.700 -0.055 0.000 2.503 505 S HA 0.129 4.599 4.470 -0.000 0.000 0.217 505 S C 0.638 175.221 174.600 -0.029 0.000 0.999 505 S CA 0.547 58.730 58.200 -0.030 0.000 0.914 505 S CB 0.394 63.568 63.200 -0.043 0.000 0.782 505 S HN 0.569 nan 8.310 nan 0.000 0.520 506 K N 0.710 121.052 120.400 -0.097 0.000 2.469 506 K HA 0.731 5.051 4.320 -0.000 0.000 0.268 506 K C -1.168 175.422 176.600 -0.017 0.000 1.027 506 K CA -1.234 55.046 56.287 -0.012 0.000 0.893 506 K CB 1.435 33.955 32.500 0.034 0.000 1.460 506 K HN 0.319 nan 8.250 nan 0.000 0.449 507 I N -3.767 116.884 120.570 0.134 0.000 2.865 507 I HA 0.592 4.761 4.170 -0.000 0.000 0.302 507 I C 0.042 176.284 176.117 0.209 0.000 1.140 507 I CA -0.990 60.401 61.300 0.152 0.000 1.021 507 I CB 2.440 40.494 38.000 0.090 0.000 1.233 507 I HN 0.752 nan 8.210 nan 0.000 0.427 508 A N 4.296 127.225 122.820 0.182 0.000 2.081 508 A HA 0.351 4.671 4.320 -0.000 0.000 0.214 508 A C 0.203 177.874 177.584 0.144 0.000 1.158 508 A CA 0.575 52.655 52.037 0.072 0.000 0.724 508 A CB 0.038 19.029 19.000 -0.015 0.000 0.826 508 A HN 0.932 nan 8.150 nan 0.000 0.463 509 W N -4.471 116.884 121.300 0.091 0.000 3.079 509 W HA 0.554 5.214 4.660 -0.001 0.000 0.329 509 W C -2.470 174.161 176.519 0.187 0.000 1.181 509 W CA -1.543 55.895 57.345 0.155 0.000 1.160 509 W CB 0.054 29.559 29.460 0.076 0.000 1.423 509 W HN 0.020 nan 8.180 nan 0.000 0.566 510 F N 2.907 123.108 119.950 0.419 0.000 2.581 510 F HA 0.683 5.210 4.527 -0.001 0.000 0.311 510 F C -1.858 174.221 175.800 0.465 0.000 1.113 510 F CA -1.002 57.069 58.000 0.119 0.000 0.935 510 F CB 1.870 40.407 39.000 -0.771 0.000 1.232 510 F HN 0.343 nan 8.300 nan 0.000 0.445 511 L N 7.385 128.694 121.223 0.143 0.000 2.362 511 L HA 0.811 5.151 4.340 -0.000 0.000 0.275 511 L C -1.895 175.089 176.870 0.191 0.000 0.998 511 L CA -0.773 54.254 54.840 0.311 0.000 0.820 511 L CB 1.701 44.008 42.059 0.412 0.000 1.270 511 L HN 0.505 nan 8.230 nan 0.000 0.415 512 V N 5.196 125.341 119.914 0.386 0.000 2.513 512 V HA 0.881 5.001 4.120 -0.000 0.000 0.299 512 V C -0.465 175.841 176.094 0.352 0.000 1.035 512 V CA 0.495 63.044 62.300 0.415 0.000 0.889 512 V CB 1.810 33.998 31.823 0.610 0.000 0.988 512 V HN 1.072 nan 8.190 nan 0.000 0.440 513 T N 2.425 117.175 114.554 0.326 0.000 2.739 513 T HA 0.317 4.667 4.350 -0.000 0.000 0.303 513 T C 0.717 175.511 174.700 0.155 0.000 1.389 513 T CA 0.222 62.453 62.100 0.219 0.000 1.001 513 T CB 1.647 70.653 68.868 0.229 0.000 1.436 513 T HN 1.074 nan 8.240 nan 0.000 0.500 514 S N 0.640 116.367 115.700 0.045 0.000 2.558 514 S HA 0.416 4.886 4.470 -0.000 0.000 0.217 514 S C 0.950 175.614 174.600 0.107 0.000 0.975 514 S CA 0.206 58.410 58.200 0.006 0.000 0.912 514 S CB -0.241 62.879 63.200 -0.134 0.000 0.776 514 S HN 1.020 nan 8.310 nan 0.000 0.526 515 A N 2.536 125.369 122.820 0.021 0.000 2.396 515 A HA 0.451 4.771 4.320 -0.000 0.000 0.279 515 A C 0.413 178.088 177.584 0.153 0.000 1.165 515 A CA -0.613 51.342 52.037 -0.138 0.000 0.824 515 A CB 0.006 18.533 19.000 -0.788 0.000 1.100 515 A HN 0.384 nan 8.150 nan 0.000 0.516 516 N N 0.560 119.295 118.700 0.058 0.000 2.322 516 N HA 0.163 4.903 4.740 -0.000 0.000 0.270 516 N C -0.297 175.305 175.510 0.153 0.000 1.286 516 N CA -0.392 52.738 53.050 0.132 0.000 0.948 516 N CB 0.400 38.855 38.487 -0.052 0.000 1.164 516 N HN 0.556 nan 8.380 nan 0.000 0.551 517 L N 1.195 122.316 121.223 -0.171 0.000 2.387 517 L HA 0.215 4.555 4.340 -0.000 0.000 0.267 517 L C -0.324 176.345 176.870 -0.335 0.000 1.197 517 L CA 0.209 54.840 54.840 -0.348 0.000 1.070 517 L CB -1.141 40.276 42.059 -1.070 0.000 1.349 517 L HN 0.535 nan 8.230 nan 0.000 0.422 518 S N 1.439 117.040 115.700 -0.165 0.000 2.550 518 S HA 0.467 4.936 4.470 -0.000 0.000 0.270 518 S C 0.521 174.873 174.600 -0.414 0.000 1.145 518 S CA -0.903 57.088 58.200 -0.349 0.000 0.852 518 S CB 1.457 64.491 63.200 -0.278 0.000 1.119 518 S HN 0.447 nan 8.310 nan 0.000 0.465 519 K N 0.999 120.954 120.400 -0.741 0.000 2.148 519 K HA 0.038 4.358 4.320 -0.000 0.000 0.204 519 K C 2.292 178.773 176.600 -0.198 0.000 1.050 519 K CA 1.293 57.180 56.287 -0.666 0.000 0.942 519 K CB -0.499 31.527 32.500 -0.789 0.000 0.724 519 K HN 0.708 nan 8.250 nan 0.000 0.446 520 A N 1.581 124.282 122.820 -0.197 0.000 1.908 520 A HA -0.155 4.164 4.320 -0.000 0.000 0.218 520 A C 2.345 179.877 177.584 -0.087 0.000 1.181 520 A CA 2.025 53.995 52.037 -0.111 0.000 0.627 520 A CB -0.605 18.323 19.000 -0.120 0.000 0.818 520 A HN 0.338 nan 8.150 nan 0.000 0.445 521 A N -2.335 120.411 122.820 -0.125 0.000 1.903 521 A HA 0.042 4.361 4.320 -0.000 0.000 0.213 521 A C 1.867 179.346 177.584 -0.176 0.000 1.185 521 A CA 1.002 52.911 52.037 -0.212 0.000 0.628 521 A CB -0.588 18.204 19.000 -0.347 0.000 0.830 521 A HN 0.714 nan 8.150 nan 0.000 0.446 522 W N -0.862 120.526 121.300 0.147 0.000 2.996 522 W HA 0.413 5.073 4.660 -0.001 0.000 0.270 522 W C 1.076 177.870 176.519 0.458 0.000 1.280 522 W CA 0.995 58.547 57.345 0.344 0.000 1.549 522 W CB 0.398 30.172 29.460 0.524 0.000 1.079 522 W HN 0.623 nan 8.180 nan 0.000 0.629 523 G N 0.768 109.905 108.800 0.562 0.000 2.697 523 G HA2 0.311 4.271 3.960 -0.000 0.000 0.686 523 G HA3 0.311 4.271 3.960 -0.000 0.000 0.686 523 G C -1.224 174.072 174.900 0.659 0.000 1.179 523 G CA -0.754 44.629 45.100 0.471 0.000 0.765 523 G HN 0.545 nan 8.290 nan 0.000 0.649 524 A N 1.436 124.513 122.820 0.429 0.000 2.422 524 A HA 0.830 5.150 4.320 -0.000 0.000 0.302 524 A C 0.032 177.813 177.584 0.328 0.000 1.041 524 A CA -0.622 51.716 52.037 0.502 0.000 0.708 524 A CB 1.295 20.423 19.000 0.213 0.000 1.257 524 A HN 1.418 nan 8.150 nan 0.000 0.414 525 L N 1.718 123.159 121.223 0.363 0.000 2.456 525 L HA 0.315 4.655 4.340 -0.000 0.000 0.272 525 L C 0.501 177.456 176.870 0.141 0.000 1.189 525 L CA 0.393 55.359 54.840 0.210 0.000 0.846 525 L CB 0.641 42.845 42.059 0.242 0.000 1.111 525 L HN 0.789 nan 8.230 nan 0.000 0.475 526 E N 2.064 122.310 120.200 0.076 0.000 2.359 526 E HA 0.341 4.691 4.350 -0.000 0.000 0.266 526 E C -1.018 175.600 176.600 0.030 0.000 0.920 526 E CA -1.025 55.404 56.400 0.048 0.000 0.788 526 E CB 1.692 31.407 29.700 0.025 0.000 1.279 526 E HN 0.300 nan 8.360 nan 0.000 0.438 527 K N 2.124 122.538 120.400 0.024 0.000 3.619 527 K HA -0.213 4.106 4.320 -0.000 0.000 0.275 527 K C -0.756 175.857 176.600 0.021 0.000 0.993 527 K CA 0.103 56.400 56.287 0.015 0.000 0.787 527 K CB -1.335 31.167 32.500 0.003 0.000 1.431 527 K HN 0.665 nan 8.250 nan 0.000 0.451 528 N N -0.162 118.556 118.700 0.030 0.000 2.686 528 N HA -0.209 4.530 4.740 -0.000 0.000 0.261 528 N C 0.818 176.352 175.510 0.040 0.000 1.001 528 N CA 2.113 55.183 53.050 0.034 0.000 0.764 528 N CB -1.236 37.264 38.487 0.023 0.000 0.898 528 N HN 0.939 nan 8.380 nan 0.000 0.544 529 G N -1.536 107.298 108.800 0.057 0.000 2.168 529 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.257 529 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.257 529 G C 0.900 175.820 174.900 0.034 0.000 0.997 529 G CA 1.603 46.747 45.100 0.073 0.000 0.708 529 G HN 1.021 nan 8.290 nan 0.000 0.520 530 T N -3.769 110.790 114.554 0.009 0.000 3.022 530 T HA 0.449 4.799 4.350 -0.000 0.000 0.250 530 T C 0.690 175.363 174.700 -0.044 0.000 1.060 530 T CA 1.095 63.186 62.100 -0.015 0.000 1.013 530 T CB 0.592 69.456 68.868 -0.007 0.000 0.982 530 T HN 0.650 nan 8.240 nan 0.000 0.508 531 Q N 0.257 120.031 119.800 -0.043 0.000 2.347 531 Q HA 0.666 5.006 4.340 -0.000 0.000 0.271 531 Q C -1.639 174.328 176.000 -0.056 0.000 1.064 531 Q CA -1.045 54.727 55.803 -0.051 0.000 0.800 531 Q CB 2.039 30.756 28.738 -0.035 0.000 1.304 531 Q HN 0.299 nan 8.270 nan 0.000 0.438 535 R N 1.248 121.724 120.500 -0.039 0.000 2.237 535 R HA 0.317 4.657 4.340 -0.000 0.000 0.195 535 R C 0.215 176.458 176.300 -0.096 0.000 0.956 535 R CA 0.305 56.371 56.100 -0.056 0.000 1.029 535 R CB 0.580 30.875 30.300 -0.007 0.000 0.972 535 R HN 0.534 nan 8.270 nan 0.000 0.493 536 S N -0.698 114.930 115.700 -0.121 0.000 2.671 536 S HA 0.456 4.926 4.470 -0.000 0.000 0.299 536 S C -1.219 173.266 174.600 -0.190 0.000 1.116 536 S CA -0.698 57.441 58.200 -0.103 0.000 0.912 536 S CB 1.189 64.354 63.200 -0.059 0.000 1.130 536 S HN 0.009 nan 8.310 nan 0.000 0.501 537 Y N 1.350 121.601 120.300 -0.083 0.000 2.323 537 Y HA 0.542 5.092 4.550 -0.001 0.000 0.331 537 Y C 0.814 176.660 175.900 -0.089 0.000 1.092 537 Y CA -0.232 57.813 58.100 -0.092 0.000 1.150 537 Y CB 0.889 39.289 38.460 -0.101 0.000 1.200 537 Y HN 0.457 nan 8.280 nan 0.000 0.472 538 E N 2.459 122.701 120.200 0.070 0.000 2.433 538 E HA 0.595 4.944 4.350 -0.000 0.000 0.278 538 E C -1.853 174.684 176.600 -0.105 0.000 0.976 538 E CA -0.987 55.385 56.400 -0.046 0.000 0.793 538 E CB 3.242 32.837 29.700 -0.174 0.000 1.311 538 E HN 0.428 nan 8.360 nan 0.000 0.460 539 L N -0.138 120.996 121.223 -0.149 0.000 2.505 539 L HA 0.779 5.119 4.340 -0.000 0.000 0.259 539 L C -0.688 176.127 176.870 -0.093 0.000 0.952 539 L CA -0.039 54.674 54.840 -0.213 0.000 0.840 539 L CB 2.208 44.061 42.059 -0.344 0.000 1.358 539 L HN 0.686 nan 8.230 nan 0.000 0.409 540 G N 1.535 110.299 108.800 -0.059 0.000 2.645 540 G HA2 0.664 4.623 3.960 -0.000 0.000 0.292 540 G HA3 0.664 4.623 3.960 -0.000 0.000 0.292 540 G C -1.853 173.044 174.900 -0.003 0.000 1.415 540 G CA -0.013 45.112 45.100 0.042 0.000 0.785 540 G HN 1.049 nan 8.290 nan 0.000 0.483 541 V N -1.975 117.928 119.914 -0.018 0.000 2.789 541 V HA 0.846 4.966 4.120 -0.000 0.000 0.311 541 V C -0.891 175.057 176.094 -0.243 0.000 1.073 541 V CA -1.143 61.014 62.300 -0.238 0.000 0.921 541 V CB 1.508 32.950 31.823 -0.634 0.000 1.009 541 V HN 0.897 nan 8.190 nan 0.000 0.426 542 L N 4.321 125.415 121.223 -0.214 0.000 2.307 542 L HA 0.731 5.071 4.340 -0.000 0.000 0.284 542 L C -1.021 175.788 176.870 -0.101 0.000 1.023 542 L CA -0.180 54.631 54.840 -0.048 0.000 0.810 542 L CB 1.093 43.157 42.059 0.007 0.000 1.231 542 L HN 0.628 nan 8.230 nan 0.000 0.423 543 F N 6.111 126.266 119.950 0.342 0.000 2.385 543 F HA 0.511 5.038 4.527 -0.001 0.000 0.360 543 F C -0.238 175.922 175.800 0.599 0.000 1.122 543 F CA -0.388 57.895 58.000 0.470 0.000 1.090 543 F CB 0.920 40.172 39.000 0.421 0.000 1.150 543 F HN 0.211 nan 8.300 nan 0.000 0.472 544 L N 5.872 127.511 121.223 0.693 0.000 2.341 544 L HA 0.371 4.711 4.340 -0.000 0.000 0.278 544 L C -1.751 175.334 176.870 0.358 0.000 1.005 544 L CA -1.915 53.186 54.840 0.436 0.000 0.818 544 L CB 2.409 44.631 42.059 0.272 0.000 1.259 544 L HN 0.297 nan 8.230 nan 0.000 0.418 545 P HA -0.188 nan 4.420 nan 0.000 0.216 545 P C 1.581 178.913 177.300 0.054 0.000 1.150 545 P CA 1.316 64.246 63.100 -0.284 0.000 0.843 545 P CB 0.236 31.590 31.700 -0.577 0.000 0.787 546 S N -0.336 115.400 115.700 0.060 0.000 2.419 546 S HA -0.165 4.305 4.470 -0.000 0.000 0.235 546 S C 2.054 176.733 174.600 0.131 0.000 1.019 546 S CA 1.215 59.468 58.200 0.088 0.000 0.982 546 S CB -1.472 61.781 63.200 0.089 0.000 0.789 546 S HN 0.145 nan 8.310 nan 0.000 0.490 547 A N 1.112 124.049 122.820 0.196 0.000 2.121 547 A HA 0.287 4.607 4.320 -0.000 0.000 0.218 547 A C 1.953 179.626 177.584 0.149 0.000 1.154 547 A CA 0.915 53.050 52.037 0.163 0.000 0.679 547 A CB -0.502 18.609 19.000 0.184 0.000 0.795 547 A HN 0.601 nan 8.150 nan 0.000 0.458 548 L N -1.881 119.460 121.223 0.196 0.000 2.808 548 L HA 0.300 4.640 4.340 -0.000 0.000 0.246 548 L C 1.350 178.294 176.870 0.124 0.000 1.153 548 L CA 0.390 55.330 54.840 0.166 0.000 0.956 548 L CB 0.176 42.386 42.059 0.251 0.000 1.270 548 L HN 0.497 nan 8.230 nan 0.000 0.528 549 G N 1.047 109.910 108.800 0.104 0.000 2.137 549 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.237 549 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.237 549 G C -0.081 174.863 174.900 0.073 0.000 1.002 549 G CA 0.106 45.251 45.100 0.075 0.000 0.702 549 G HN 0.238 nan 8.290 nan 0.000 0.515 550 L N -0.825 120.448 121.223 0.082 0.000 2.286 550 L HA 0.594 4.934 4.340 -0.000 0.000 0.265 550 L C 0.723 177.591 176.870 -0.003 0.000 1.012 550 L CA -1.057 53.819 54.840 0.059 0.000 0.818 550 L CB 1.236 43.362 42.059 0.111 0.000 1.337 550 L HN -0.065 nan 8.230 nan 0.000 0.438 551 D N -0.668 119.723 120.400 -0.014 0.000 2.388 551 D HA 0.076 4.715 4.640 -0.000 0.000 0.208 551 D C 0.086 176.331 176.300 -0.092 0.000 1.035 551 D CA 0.571 54.543 54.000 -0.048 0.000 0.875 551 D CB 0.948 41.733 40.800 -0.023 0.000 0.984 551 D HN 0.566 nan 8.370 nan 0.000 0.508 552 S N -0.941 114.706 115.700 -0.088 0.000 2.615 552 S HA 0.540 5.010 4.470 -0.000 0.000 0.269 552 S C -1.032 173.512 174.600 -0.093 0.000 1.161 552 S CA -0.938 57.191 58.200 -0.118 0.000 0.817 552 S CB 1.286 64.553 63.200 0.113 0.000 1.131 552 S HN -0.056 nan 8.310 nan 0.000 0.467 553 F N 1.226 121.285 119.950 0.183 0.000 2.450 553 F HA 0.534 5.061 4.527 -0.001 0.000 0.332 553 F C 0.772 176.647 175.800 0.124 0.000 1.093 553 F CA -1.055 57.056 58.000 0.185 0.000 1.003 553 F CB 1.667 40.773 39.000 0.177 0.000 1.151 553 F HN 0.368 nan 8.300 nan 0.000 0.474 554 K N 1.411 122.002 120.400 0.318 0.000 2.154 554 K HA 0.457 4.777 4.320 -0.000 0.000 0.264 554 K C -0.835 175.846 176.600 0.135 0.000 1.008 554 K CA -0.729 55.662 56.287 0.173 0.000 0.937 554 K CB 1.595 34.171 32.500 0.126 0.000 1.002 554 K HN 0.288 nan 8.250 nan 0.000 0.469 555 V N 2.262 122.220 119.914 0.073 0.000 2.465 555 V HA 0.543 4.663 4.120 -0.000 0.000 0.279 555 V C 0.270 176.358 176.094 -0.010 0.000 1.045 555 V CA 0.403 62.722 62.300 0.032 0.000 0.938 555 V CB 0.377 32.214 31.823 0.024 0.000 0.986 555 V HN 0.999 nan 8.190 nan 0.000 0.467 569 T N -1.619 113.088 114.554 0.254 0.000 2.758 569 T HA 0.663 5.013 4.350 -0.000 0.000 0.285 569 T C -0.543 174.132 174.700 -0.042 0.000 0.981 569 T CA -0.529 61.652 62.100 0.134 0.000 0.965 569 T CB 0.909 69.808 68.868 0.052 0.000 0.927 569 T HN 0.515 nan 8.240 nan 0.000 0.448 570 F N 6.104 125.839 119.950 -0.358 0.000 2.410 570 F HA 0.446 4.972 4.527 -0.001 0.000 0.348 570 F C -1.892 173.532 175.800 -0.628 0.000 1.106 570 F CA -2.517 54.938 58.000 -0.908 0.000 1.163 570 F CB 1.510 39.855 39.000 -1.092 0.000 1.129 570 F HN 0.417 nan 8.300 nan 0.000 0.516 571 P HA 0.053 nan 4.420 nan 0.000 0.244 571 P C -0.709 176.300 177.300 -0.486 0.000 1.769 571 P CA 0.093 62.793 63.100 -0.668 0.000 1.102 571 P CB 0.213 31.546 31.700 -0.610 0.000 1.937 572 V N 6.283 126.022 119.914 -0.292 0.000 2.479 572 V HA 0.034 4.154 4.120 -0.000 0.000 0.281 572 V C -0.644 175.271 176.094 -0.298 0.000 1.031 572 V CA -0.669 61.447 62.300 -0.305 0.000 1.038 572 V CB 0.614 32.277 31.823 -0.266 0.000 0.981 572 V HN 0.374 nan 8.190 nan 0.000 0.478 573 P HA 0.051 nan 4.420 nan 0.000 0.241 573 P C -0.305 176.914 177.300 -0.135 0.000 1.191 573 P CA 0.722 63.776 63.100 -0.077 0.000 0.771 573 P CB 0.110 31.941 31.700 0.218 0.000 0.929 574 Y N -2.094 118.164 120.300 -0.070 0.000 2.659 574 Y HA 0.664 5.213 4.550 -0.000 0.000 0.333 574 Y C -0.036 175.716 175.900 -0.246 0.000 1.064 574 Y CA -1.853 56.054 58.100 -0.322 0.000 1.141 574 Y CB -0.102 38.042 38.460 -0.526 0.000 1.316 574 Y HN -0.373 nan 8.280 nan 0.000 0.509 575 D N 1.188 121.533 120.400 -0.092 0.000 2.304 575 D HA 0.440 5.080 4.640 -0.000 0.000 0.247 575 D C -0.758 175.486 176.300 -0.093 0.000 1.089 575 D CA 0.083 54.007 54.000 -0.126 0.000 0.910 575 D CB 1.549 42.241 40.800 -0.180 0.000 1.199 575 D HN 0.476 nan 8.370 nan 0.000 0.426 576 L N 2.125 123.253 121.223 -0.157 0.000 2.381 576 L HA 0.402 4.742 4.340 -0.000 0.000 0.268 576 L C -2.128 174.518 176.870 -0.373 0.000 0.997 576 L CA -1.739 52.928 54.840 -0.288 0.000 0.818 576 L CB 2.081 44.050 42.059 -0.151 0.000 1.310 576 L HN 0.191 nan 8.230 nan 0.000 0.416 577 P HA 0.387 nan 4.420 nan 0.000 0.276 577 P C -2.705 174.202 177.300 -0.655 0.000 1.252 577 P CA -1.510 60.884 63.100 -1.177 0.000 0.802 577 P CB -0.231 30.725 31.700 -1.241 0.000 1.035 578 P HA 0.203 nan 4.420 nan 0.000 0.272 578 P C -0.473 176.720 177.300 -0.177 0.000 1.223 578 P CA -0.023 62.861 63.100 -0.359 0.000 0.784 578 P CB 0.489 31.892 31.700 -0.496 0.000 0.923 579 E N 1.816 122.017 120.200 0.002 0.000 2.113 579 E HA 0.269 4.619 4.350 -0.000 0.000 0.273 579 E C -0.760 175.922 176.600 0.136 0.000 0.924 579 E CA -0.955 55.479 56.400 0.057 0.000 0.764 579 E CB 0.521 30.210 29.700 -0.017 0.000 1.104 579 E HN 0.233 nan 8.360 nan 0.000 0.406 580 L N 5.215 126.453 121.223 0.024 0.000 2.483 580 L HA 0.053 4.393 4.340 -0.000 0.000 0.276 580 L C -0.589 176.303 176.870 0.037 0.000 1.213 580 L CA 0.202 54.884 54.840 -0.263 0.000 0.843 580 L CB 0.064 42.011 42.059 -0.187 0.000 1.107 580 L HN 0.507 nan 8.230 nan 0.000 0.487 581 Y N 2.693 122.925 120.300 -0.114 0.000 2.652 581 Y HA 0.278 4.828 4.550 -0.000 0.000 0.344 581 Y C 1.058 176.952 175.900 -0.011 0.000 1.254 581 Y CA 0.099 58.195 58.100 -0.006 0.000 1.480 581 Y CB 0.026 38.522 38.460 0.061 0.000 1.345 581 Y HN 0.719 nan 8.280 nan 0.000 0.617 582 G N 0.310 109.185 108.800 0.124 0.000 2.522 582 G HA2 0.338 4.297 3.960 -0.000 0.000 0.304 582 G HA3 0.338 4.297 3.960 -0.000 0.000 0.304 582 G C 0.711 175.657 174.900 0.077 0.000 1.210 582 G CA -0.076 45.062 45.100 0.064 0.000 0.960 582 G HN 0.669 nan 8.290 nan 0.000 0.497 583 S N -0.680 115.053 115.700 0.055 0.000 2.399 583 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 583 S C 1.806 176.438 174.600 0.053 0.000 1.022 583 S CA 1.657 59.892 58.200 0.058 0.000 0.983 583 S CB -0.251 62.975 63.200 0.043 0.000 0.803 583 S HN 0.750 nan 8.310 nan 0.000 0.480 584 K N 0.761 121.181 120.400 0.033 0.000 2.426 584 K HA 0.184 4.503 4.320 -0.000 0.000 0.193 584 K C -0.453 176.153 176.600 0.009 0.000 1.028 584 K CA 0.065 56.367 56.287 0.026 0.000 1.047 584 K CB -0.098 32.413 32.500 0.018 0.000 0.821 584 K HN 0.186 nan 8.250 nan 0.000 0.513 585 D N 2.140 122.530 120.400 -0.017 0.000 2.372 585 D HA 0.170 4.809 4.640 -0.000 0.000 0.243 585 D C -0.373 175.900 176.300 -0.044 0.000 1.121 585 D CA 0.141 54.063 54.000 -0.130 0.000 0.898 585 D CB 1.096 41.678 40.800 -0.364 0.000 1.202 585 D HN 0.121 nan 8.370 nan 0.000 0.428 586 R N 1.130 121.583 120.500 -0.079 0.000 2.795 586 R HA 0.413 4.753 4.340 -0.000 0.000 0.275 586 R C -2.437 173.963 176.300 0.167 0.000 0.981 586 R CA -1.634 54.521 56.100 0.090 0.000 0.917 586 R CB 2.430 32.783 30.300 0.088 0.000 1.202 586 R HN 0.247 nan 8.270 nan 0.000 0.469 587 P HA -0.094 nan 4.420 nan 0.000 0.271 587 P C -0.601 177.001 177.300 0.503 0.000 1.218 587 P CA -0.230 63.281 63.100 0.686 0.000 0.780 587 P CB 0.707 32.796 31.700 0.648 0.000 0.901 588 W N 5.459 127.026 121.300 0.445 0.000 2.397 588 W HA 0.199 4.858 4.660 -0.000 0.000 0.327 588 W C -1.433 175.386 176.519 0.500 0.000 1.421 588 W CA 0.152 57.670 57.345 0.288 0.000 1.288 588 W CB 0.007 29.506 29.460 0.065 0.000 1.312 588 W HN 0.251 nan 8.180 nan 0.000 0.559 589 I N 9.645 129.914 120.570 -0.502 0.000 2.418 589 I HA 0.063 4.232 4.170 -0.000 0.000 0.287 589 I C 0.802 176.638 176.117 -0.468 0.000 1.008 589 I CA -0.828 60.295 61.300 -0.294 0.000 1.104 589 I CB 1.233 39.122 38.000 -0.184 0.000 1.264 589 I HN 0.601 nan 8.210 nan 0.000 0.438 590 W N 6.686 127.806 121.300 -0.300 0.000 2.518 590 W HA -0.039 4.621 4.660 0.000 0.000 0.273 590 W C 0.790 177.477 176.519 0.280 0.000 1.247 590 W CA 0.823 58.228 57.345 0.100 0.000 1.288 590 W CB -1.051 28.730 29.460 0.536 0.000 1.107 590 W HN 0.605 nan 8.180 nan 0.000 0.586 591 N N 1.813 120.514 118.700 0.001 0.000 2.380 591 N HA 0.145 4.885 4.740 -0.000 0.000 0.255 591 N C -0.064 175.332 175.510 -0.189 0.000 1.158 591 N CA -0.155 52.750 53.050 -0.241 0.000 0.878 591 N CB -0.984 37.248 38.487 -0.424 0.000 1.138 591 N HN 0.451 nan 8.380 nan 0.000 0.509 592 I N -3.867 116.573 120.570 -0.216 0.000 2.846 592 I HA 0.742 4.912 4.170 -0.000 0.000 0.307 592 I C -2.837 172.962 176.117 -0.530 0.000 1.053 592 I CA -2.688 58.398 61.300 -0.356 0.000 1.050 592 I CB 2.640 40.417 38.000 -0.373 0.000 1.239 592 I HN -0.283 nan 8.210 nan 0.000 0.439 593 P HA 0.298 nan 4.420 nan 0.000 0.286 593 P C -1.819 175.102 177.300 -0.631 0.000 1.261 593 P CA -0.124 62.723 63.100 -0.423 0.000 0.821 593 P CB 0.587 32.133 31.700 -0.257 0.000 1.013 594 Y N 0.665 120.951 120.300 -0.023 0.000 2.363 594 Y HA 0.273 4.823 4.550 -0.000 0.000 0.325 594 Y C 0.991 176.874 175.900 -0.028 0.000 0.984 594 Y CA -0.597 57.469 58.100 -0.057 0.000 1.248 594 Y CB 1.701 40.053 38.460 -0.180 0.000 1.116 594 Y HN 0.142 nan 8.280 nan 0.000 0.470 595 V N -1.335 118.656 119.914 0.127 0.000 3.346 595 V HA 0.317 4.437 4.120 -0.000 0.000 0.309 595 V C 0.870 177.041 176.094 0.129 0.000 1.457 595 V CA -0.147 62.219 62.300 0.110 0.000 1.069 595 V CB 0.487 32.335 31.823 0.041 0.000 0.944 595 V HN 0.438 nan 8.190 nan 0.000 0.449 596 K N 1.967 122.460 120.400 0.155 0.000 2.356 596 K HA 0.581 4.901 4.320 -0.000 0.000 0.195 596 K C 0.703 177.388 176.600 0.141 0.000 1.037 596 K CA 1.076 57.439 56.287 0.127 0.000 1.014 596 K CB 1.054 33.620 32.500 0.111 0.000 0.815 596 K HN 0.667 nan 8.250 nan 0.000 0.507 597 A N 2.758 125.700 122.820 0.202 0.000 2.408 597 A HA 0.492 4.811 4.320 -0.000 0.000 0.295 597 A C -2.751 174.986 177.584 0.255 0.000 1.040 597 A CA -1.319 50.825 52.037 0.180 0.000 0.707 597 A CB 1.639 20.723 19.000 0.140 0.000 1.235 597 A HN -0.150 nan 8.150 nan 0.000 0.418 598 P HA 0.316 nan 4.420 nan 0.000 0.276 598 P C -0.934 176.391 177.300 0.042 0.000 1.244 598 P CA -0.003 63.213 63.100 0.193 0.000 0.801 598 P CB 1.057 32.830 31.700 0.121 0.000 1.006 599 D N 0.069 120.445 120.400 -0.040 0.000 2.440 599 D HA 0.035 4.675 4.640 -0.000 0.000 0.269 599 D C 1.023 177.202 176.300 -0.202 0.000 1.249 599 D CA -0.225 53.573 54.000 -0.336 0.000 1.055 599 D CB -1.072 39.382 40.800 -0.577 0.000 1.104 599 D HN 0.208 nan 8.370 nan 0.000 0.561 600 T N -1.116 113.260 114.554 -0.296 0.000 2.849 600 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 600 T C 0.890 175.325 174.700 -0.441 0.000 1.066 600 T CA 1.194 63.064 62.100 -0.383 0.000 1.130 600 T CB -0.362 68.184 68.868 -0.537 0.000 0.864 600 T HN 0.405 nan 8.240 nan 0.000 0.481 601 H N -0.706 118.352 119.070 -0.020 0.000 2.542 601 H HA 0.380 4.935 4.556 -0.001 0.000 0.283 601 H C 1.790 177.145 175.328 0.044 0.000 1.059 601 H CA 0.417 56.477 56.048 0.021 0.000 1.162 601 H CB 0.333 30.120 29.762 0.041 0.000 1.539 601 H HN 0.475 nan 8.280 nan 0.000 0.543 602 G N 1.386 110.243 108.800 0.096 0.000 2.143 602 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.249 602 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.249 602 G C 0.112 175.103 174.900 0.151 0.000 0.981 602 G CA 0.031 45.192 45.100 0.102 0.000 0.665 602 G HN 0.311 nan 8.290 nan 0.000 0.528 606 V N 6.899 126.532 119.914 -0.468 0.000 2.516 606 V HA 0.241 4.361 4.120 -0.000 0.000 0.271 606 V C -1.757 173.987 176.094 -0.584 0.000 0.992 606 V CA -0.947 61.100 62.300 -0.422 0.000 0.857 606 V CB 1.325 33.018 31.823 -0.216 0.000 1.047 606 V HN 0.327 nan 8.190 nan 0.000 0.455 607 P HA 0.718 nan 4.420 nan 0.000 0.274 607 P C -0.058 177.021 177.300 -0.368 0.000 1.237 607 P CA 0.103 62.842 63.100 -0.602 0.000 0.793 607 P CB 1.398 32.774 31.700 -0.540 0.000 0.977 608 S N 0.000 115.516 115.700 -0.307 0.000 2.498 608 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 608 S CA 0.000 58.071 58.200 -0.215 0.000 1.107 608 S CB 0.000 63.087 63.200 -0.188 0.000 0.593 608 S HN 0.000 nan 8.310 nan 0.000 0.517