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 1rg2_1_A DATA FIRST_RESID 162 DATA SEQUENCE NPFQFYLTRV SGVKPKYNSG ALHIKDILSP LFGTLVSSAQ FNYCFDVDWL DATA SEQUENCE VKQYPPEFRK KPILLVHGDK REAKAHLHAQ AKPYENISLC QAKLDIAFGT DATA SEQUENCE HHTKMMLLLY EEGLRVVIHT SNLIHADWHQ KTQGIWLSPL YPRIADGTHK DATA SEQUENCE SGESPTHFKA NLISYLTAYN APSLKEWIDV IHKHDLSETN VYLIGSTPGR DATA SEQUENCE FQGSQKDNWG HFRLKKLLKD HASSMXXXXS WPVVGQFSSV GSLGADESKW DATA SEQUENCE LCSEFKESML TLGXXXXXXX XXXVPLYLIY PSVENVRTSL EGYPAGGSLP DATA SEQUENCE YSIQTAEKQN WLHSYFHKWS AETSGRSNAM PHIKTYMRPS PDFSKIAWFL DATA SEQUENCE VTSANLSKAA WGALEKNGTQ LMIRSYELGV LFLPSALGLD SFKVKQKFXX DATA SEQUENCE XXXXXXATFP VPYDLPPELY GSKDRPWIWN IPYVKAPDTH GNMWVPS 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 162 N HA 0.000 nan 4.740 nan 0.000 0.220 162 N C 0.000 175.410 175.510 -0.167 0.000 1.280 162 N CA 0.000 52.969 53.050 -0.135 0.000 0.885 162 N CB 0.000 38.426 38.487 -0.102 0.000 1.341 163 P HA 0.130 nan 4.420 nan 0.000 0.227 163 P C 0.952 178.085 177.300 -0.279 0.000 1.161 163 P CA 0.655 63.525 63.100 -0.383 0.000 0.788 163 P CB 0.187 31.494 31.700 -0.656 0.000 0.822 164 F N -0.137 119.814 119.950 0.001 0.000 2.317 164 F HA 0.131 4.657 4.527 -0.001 0.000 0.293 164 F C 1.246 177.224 175.800 0.298 0.000 1.085 164 F CA 0.298 58.348 58.000 0.083 0.000 1.390 164 F CB -1.008 37.756 39.000 -0.394 0.000 1.077 164 F HN -0.204 nan 8.300 nan 0.000 0.517 165 Q N -0.232 119.688 119.800 0.200 0.000 2.453 165 Q HA -0.261 4.078 4.340 -0.002 0.000 0.294 165 Q C -0.621 175.533 176.000 0.257 0.000 1.295 165 Q CA 0.667 56.555 55.803 0.141 0.000 0.853 165 Q CB -2.380 26.467 28.738 0.181 0.000 1.193 165 Q HN 0.504 nan 8.270 nan 0.000 0.461 166 F N 0.525 120.381 119.950 -0.156 0.000 2.427 166 F HA 0.558 5.084 4.527 -0.001 0.000 0.346 166 F C -0.668 174.977 175.800 -0.258 0.000 1.120 166 F CA -0.759 57.254 58.000 0.022 0.000 1.033 166 F CB 0.855 39.754 39.000 -0.169 0.000 1.126 166 F HN -0.016 nan 8.300 nan 0.000 0.462 167 Y N 5.396 125.382 120.300 -0.522 0.000 2.545 167 Y HA 0.568 5.117 4.550 -0.002 0.000 0.348 167 Y C -0.703 174.925 175.900 -0.453 0.000 1.002 167 Y CA -1.110 56.785 58.100 -0.341 0.000 1.039 167 Y CB 1.761 40.176 38.460 -0.074 0.000 1.271 167 Y HN 0.426 nan 8.280 nan 0.000 0.467 168 L N 1.590 122.773 121.223 -0.066 0.000 2.399 168 L HA 0.547 4.886 4.340 -0.002 0.000 0.265 168 L C 0.384 177.278 176.870 0.040 0.000 1.089 168 L CA -1.014 53.781 54.840 -0.076 0.000 0.802 168 L CB 1.305 43.270 42.059 -0.158 0.000 1.180 168 L HN 0.733 nan 8.230 nan 0.000 0.454 169 T N -1.142 113.422 114.554 0.017 0.000 2.868 169 T HA 0.277 4.626 4.350 -0.002 0.000 0.292 169 T C 0.295 175.066 174.700 0.118 0.000 1.028 169 T CA -0.870 61.283 62.100 0.088 0.000 1.059 169 T CB 0.525 69.395 68.868 0.003 0.000 0.991 169 T HN 0.427 nan 8.240 nan 0.000 0.531 170 R N 0.743 121.362 120.500 0.199 0.000 2.623 170 R HA 0.382 4.721 4.340 -0.002 0.000 0.271 170 R C -0.708 175.669 176.300 0.128 0.000 1.043 170 R CA -0.465 55.735 56.100 0.167 0.000 1.083 170 R CB 0.324 30.741 30.300 0.195 0.000 0.974 170 R HN 0.454 nan 8.270 nan 0.000 0.436 171 V N 2.370 122.322 119.914 0.064 0.000 2.409 171 V HA 0.109 4.228 4.120 -0.002 0.000 0.291 171 V C 0.078 176.152 176.094 -0.035 0.000 1.020 171 V CA -0.662 61.635 62.300 -0.005 0.000 0.848 171 V CB 1.819 33.626 31.823 -0.026 0.000 0.990 171 V HN 0.790 nan 8.190 nan 0.000 0.430 172 S N 3.210 118.828 115.700 -0.136 0.000 2.549 172 S HA 0.428 4.897 4.470 -0.002 0.000 0.286 172 S C 1.223 175.757 174.600 -0.111 0.000 1.314 172 S CA 0.607 58.723 58.200 -0.140 0.000 1.062 172 S CB 0.809 63.826 63.200 -0.305 0.000 0.865 172 S HN 1.670 nan 8.310 nan 0.000 0.498 173 G N 0.696 109.480 108.800 -0.026 0.000 2.136 173 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.242 173 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.242 173 G C 0.044 174.953 174.900 0.016 0.000 0.989 173 G CA 0.065 45.164 45.100 -0.001 0.000 0.682 173 G HN 1.395 nan 8.290 nan 0.000 0.522 174 V N -3.543 116.394 119.914 0.039 0.000 2.881 174 V HA 0.791 4.910 4.120 -0.002 0.000 0.316 174 V C 0.699 176.875 176.094 0.137 0.000 1.070 174 V CA -1.822 60.539 62.300 0.100 0.000 0.976 174 V CB 1.525 33.416 31.823 0.114 0.000 1.038 174 V HN 0.256 nan 8.190 nan 0.000 0.446 175 K N 3.021 123.538 120.400 0.196 0.000 2.511 175 K HA 0.117 4.436 4.320 -0.002 0.000 0.280 175 K C -1.555 175.070 176.600 0.042 0.000 1.008 175 K CA -0.495 55.841 56.287 0.082 0.000 1.050 175 K CB 0.610 33.111 32.500 0.001 0.000 0.889 175 K HN 0.599 nan 8.250 nan 0.000 0.484 176 P HA -0.245 nan 4.420 nan 0.000 0.221 176 P C 0.790 178.073 177.300 -0.027 0.000 1.145 176 P CA 1.480 64.583 63.100 0.005 0.000 0.795 176 P CB 0.095 31.791 31.700 -0.005 0.000 0.775 177 K N -0.875 119.446 120.400 -0.132 0.000 2.147 177 K HA -0.169 4.150 4.320 -0.002 0.000 0.205 177 K C 1.517 178.027 176.600 -0.150 0.000 1.049 177 K CA 1.402 57.572 56.287 -0.196 0.000 0.936 177 K CB -1.087 31.205 32.500 -0.346 0.000 0.722 177 K HN 0.071 nan 8.250 nan 0.000 0.446 178 Y N 1.084 121.404 120.300 0.033 0.000 2.583 178 Y HA 0.094 4.644 4.550 -0.001 0.000 0.293 178 Y C 1.006 176.937 175.900 0.051 0.000 1.157 178 Y CA 0.167 58.291 58.100 0.041 0.000 1.315 178 Y CB -0.009 38.461 38.460 0.017 0.000 1.021 178 Y HN 0.208 nan 8.280 nan 0.000 0.536 179 N N -1.151 117.648 118.700 0.165 0.000 2.203 179 N HA -0.010 4.729 4.740 -0.002 0.000 0.207 179 N C 1.659 177.238 175.510 0.115 0.000 1.130 179 N CA 0.677 53.806 53.050 0.132 0.000 0.861 179 N CB 0.122 38.670 38.487 0.102 0.000 1.005 179 N HN 0.280 nan 8.380 nan 0.000 0.507 180 S N -0.424 115.337 115.700 0.101 0.000 2.348 180 S HA -0.081 4.388 4.470 -0.002 0.000 0.221 180 S C 1.762 176.427 174.600 0.108 0.000 1.033 180 S CA 1.269 59.516 58.200 0.078 0.000 1.010 180 S CB -0.763 62.464 63.200 0.044 0.000 0.891 180 S HN 0.239 nan 8.310 nan 0.000 0.442 181 G N 0.952 109.843 108.800 0.151 0.000 3.448 181 G HA2 0.608 4.567 3.960 -0.002 0.000 0.261 181 G HA3 0.608 4.567 3.960 -0.002 0.000 0.261 181 G C 0.061 175.130 174.900 0.283 0.000 1.173 181 G CA 0.097 45.318 45.100 0.202 0.000 0.835 181 G HN 0.791 nan 8.290 nan 0.000 0.534 182 A N 0.062 123.009 122.820 0.211 0.000 2.294 182 A HA 0.863 5.182 4.320 -0.002 0.000 0.330 182 A C -0.655 177.015 177.584 0.144 0.000 1.133 182 A CA -0.510 51.645 52.037 0.196 0.000 0.836 182 A CB 1.150 20.243 19.000 0.155 0.000 1.190 182 A HN 0.245 nan 8.150 nan 0.000 0.492 183 L N 1.006 122.306 121.223 0.128 0.000 2.365 183 L HA 0.418 4.757 4.340 -0.002 0.000 0.273 183 L C -0.353 176.635 176.870 0.197 0.000 1.000 183 L CA -0.675 54.215 54.840 0.084 0.000 0.819 183 L CB 2.031 44.059 42.059 -0.052 0.000 1.284 183 L HN 0.957 nan 8.230 nan 0.000 0.418 184 H N 1.365 120.474 119.070 0.065 0.000 2.496 184 H HA 0.268 4.823 4.556 -0.001 0.000 0.342 184 H C 0.787 176.034 175.328 -0.134 0.000 1.170 184 H CA -0.193 55.912 56.048 0.095 0.000 1.274 184 H CB 1.627 31.408 29.762 0.031 0.000 1.538 184 H HN 0.630 nan 8.280 nan 0.000 0.542 185 I N 2.235 122.208 120.570 -0.996 0.000 2.315 185 I HA -0.264 3.905 4.170 -0.002 0.000 0.251 185 I C 1.581 177.309 176.117 -0.648 0.000 1.125 185 I CA 1.512 62.141 61.300 -1.120 0.000 1.392 185 I CB -0.097 36.753 38.000 -1.917 0.000 1.065 185 I HN 0.640 nan 8.210 nan 0.000 0.424 186 K N 0.535 120.738 120.400 -0.329 0.000 2.097 186 K HA -0.178 4.141 4.320 -0.002 0.000 0.206 186 K C 1.698 178.166 176.600 -0.219 0.000 1.049 186 K CA 1.727 57.895 56.287 -0.199 0.000 0.933 186 K CB -0.169 32.325 32.500 -0.010 0.000 0.717 186 K HN 0.461 nan 8.250 nan 0.000 0.442 187 D N 0.946 121.234 120.400 -0.187 0.000 2.117 187 D HA -0.157 4.482 4.640 -0.002 0.000 0.197 187 D C 1.906 177.806 176.300 -0.667 0.000 0.987 187 D CA 1.140 54.995 54.000 -0.242 0.000 0.829 187 D CB -0.162 40.564 40.800 -0.122 0.000 0.961 187 D HN 0.223 nan 8.370 nan 0.000 0.460 188 I N 0.670 120.801 120.570 -0.732 0.000 2.286 188 I HA -0.210 3.959 4.170 -0.002 0.000 0.248 188 I C 2.084 177.725 176.117 -0.793 0.000 1.115 188 I CA 0.835 61.533 61.300 -1.003 0.000 1.392 188 I CB -0.073 37.579 38.000 -0.580 0.000 1.065 188 I HN -0.057 nan 8.210 nan 0.000 0.418 189 L N -0.076 120.836 121.223 -0.519 0.000 2.607 189 L HA 0.117 4.456 4.340 -0.002 0.000 0.228 189 L C 1.288 178.128 176.870 -0.050 0.000 1.123 189 L CA -0.278 54.378 54.840 -0.308 0.000 0.890 189 L CB -0.144 41.608 42.059 -0.510 0.000 1.103 189 L HN 0.172 nan 8.230 nan 0.000 0.468 190 S N 0.685 116.319 115.700 -0.111 0.000 2.579 190 S HA 0.128 4.597 4.470 -0.002 0.000 0.275 190 S C -1.434 173.308 174.600 0.236 0.000 1.345 190 S CA -0.950 57.283 58.200 0.055 0.000 1.031 190 S CB 1.035 64.251 63.200 0.027 0.000 0.892 190 S HN -0.069 nan 8.310 nan 0.000 0.529 191 P HA -0.015 nan 4.420 nan 0.000 0.222 191 P C 1.134 178.529 177.300 0.159 0.000 1.147 191 P CA 0.932 64.216 63.100 0.307 0.000 0.790 191 P CB -0.083 31.682 31.700 0.109 0.000 0.780 192 L N -3.103 118.201 121.223 0.134 0.000 2.456 192 L HA -0.081 4.258 4.340 -0.002 0.000 0.224 192 L C 1.671 178.528 176.870 -0.023 0.000 1.148 192 L CA 0.980 55.852 54.840 0.053 0.000 0.825 192 L CB -0.708 41.382 42.059 0.052 0.000 0.937 192 L HN -0.055 nan 8.230 nan 0.000 0.450 193 F N -0.120 119.740 119.950 -0.149 0.000 2.754 193 F HA 0.333 4.859 4.527 -0.002 0.000 0.297 193 F C 1.293 176.715 175.800 -0.631 0.000 1.122 193 F CA 0.227 58.074 58.000 -0.255 0.000 1.400 193 F CB 0.510 39.423 39.000 -0.144 0.000 1.117 193 F HN 0.024 nan 8.300 nan 0.000 0.587 194 G N -0.846 107.668 108.800 -0.477 0.000 2.337 194 G HA2 0.150 4.109 3.960 -0.002 0.000 0.310 194 G HA3 0.150 4.109 3.960 -0.002 0.000 0.310 194 G C -1.105 173.583 174.900 -0.354 0.000 1.534 194 G CA -1.150 43.409 45.100 -0.900 0.000 0.982 194 G HN -0.244 nan 8.290 nan 0.000 0.672 195 T N 1.750 116.220 114.554 -0.140 0.000 2.782 195 T HA 0.415 4.765 4.350 -0.002 0.000 0.298 195 T C 0.582 175.225 174.700 -0.095 0.000 0.944 195 T CA -0.100 62.008 62.100 0.014 0.000 1.001 195 T CB 0.718 69.649 68.868 0.105 0.000 0.932 195 T HN 0.631 nan 8.240 nan 0.000 0.524 196 L N 4.676 125.479 121.223 -0.701 0.000 2.461 196 L HA 0.260 4.599 4.340 -0.002 0.000 0.272 196 L C 0.798 177.508 176.870 -0.266 0.000 1.197 196 L CA 0.695 55.239 54.840 -0.494 0.000 0.836 196 L CB 0.807 42.325 42.059 -0.902 0.000 1.105 196 L HN 0.450 nan 8.230 nan 0.000 0.477 197 V N 1.694 121.560 119.914 -0.080 0.000 3.305 197 V HA 0.355 4.474 4.120 -0.002 0.000 0.247 197 V C 0.139 176.242 176.094 0.015 0.000 1.426 197 V CA 0.719 63.012 62.300 -0.011 0.000 1.162 197 V CB 0.965 32.800 31.823 0.020 0.000 0.961 197 V HN 0.812 nan 8.190 nan 0.000 0.449 198 S N -0.652 115.080 115.700 0.054 0.000 2.565 198 S HA 0.621 5.090 4.470 -0.002 0.000 0.274 198 S C -1.190 173.593 174.600 0.305 0.000 1.144 198 S CA 0.230 58.525 58.200 0.158 0.000 0.849 198 S CB 1.990 65.264 63.200 0.123 0.000 1.103 198 S HN 0.604 nan 8.310 nan 0.000 0.455 199 S N 1.592 117.490 115.700 0.329 0.000 2.579 199 S HA 0.920 5.389 4.470 -0.002 0.000 0.272 199 S C -0.953 173.666 174.600 0.031 0.000 1.141 199 S CA -0.518 57.795 58.200 0.188 0.000 0.843 199 S CB 1.589 64.891 63.200 0.171 0.000 1.122 199 S HN 1.452 nan 8.310 nan 0.000 0.468 200 A N 1.584 124.177 122.820 -0.378 0.000 2.343 200 A HA 0.781 5.100 4.320 -0.002 0.000 0.316 200 A C -0.896 176.634 177.584 -0.090 0.000 1.104 200 A CA -0.686 51.106 52.037 -0.408 0.000 0.768 200 A CB 1.375 19.786 19.000 -0.981 0.000 1.213 200 A HN 0.673 nan 8.150 nan 0.000 0.456 201 Q N 2.003 121.796 119.800 -0.011 0.000 2.381 201 Q HA 0.384 4.723 4.340 -0.002 0.000 0.263 201 Q C -1.653 174.517 176.000 0.283 0.000 1.030 201 Q CA 0.017 55.965 55.803 0.241 0.000 0.772 201 Q CB 1.371 30.308 28.738 0.331 0.000 1.232 201 Q HN 0.616 nan 8.270 nan 0.000 0.476 202 F N 2.059 122.159 119.950 0.250 0.000 2.411 202 F HA 0.453 4.979 4.527 -0.002 0.000 0.350 202 F C 0.952 176.969 175.800 0.361 0.000 1.114 202 F CA -0.159 58.057 58.000 0.360 0.000 1.135 202 F CB 0.890 40.084 39.000 0.323 0.000 1.120 202 F HN 0.388 nan 8.300 nan 0.000 0.495 203 N N 1.029 120.092 118.700 0.604 0.000 3.387 203 N HA 0.063 4.802 4.740 -0.002 0.000 0.294 203 N C -0.611 175.114 175.510 0.358 0.000 1.519 203 N CA -0.370 52.797 53.050 0.195 0.000 0.875 203 N CB 0.824 39.105 38.487 -0.343 0.000 1.657 203 N HN 0.445 nan 8.380 nan 0.000 0.527 204 Y N 0.517 120.801 120.300 -0.027 0.000 2.472 204 Y HA 0.481 5.030 4.550 -0.001 0.000 0.288 204 Y C 0.260 176.229 175.900 0.114 0.000 1.154 204 Y CA 0.555 58.751 58.100 0.161 0.000 1.238 204 Y CB -0.001 38.547 38.460 0.147 0.000 1.287 204 Y HN 0.482 nan 8.280 nan 0.000 0.524 205 C N 1.464 120.622 119.300 -0.237 0.000 2.456 205 C HA 0.616 5.075 4.460 -0.002 0.000 0.325 205 C C -1.157 173.647 174.990 -0.310 0.000 1.217 205 C CA -0.808 58.075 59.018 -0.225 0.000 1.687 205 C CB 0.090 27.722 27.740 -0.180 0.000 2.270 205 C HN 0.259 nan 8.230 nan 0.000 0.499 206 F N 1.377 121.348 119.950 0.035 0.000 2.547 206 F HA 0.390 4.916 4.527 -0.002 0.000 0.316 206 F C -0.087 175.758 175.800 0.075 0.000 1.121 206 F CA -0.434 57.614 58.000 0.081 0.000 0.911 206 F CB 1.307 40.330 39.000 0.038 0.000 1.179 206 F HN 0.468 nan 8.300 nan 0.000 0.443 207 D N 3.013 123.594 120.400 0.301 0.000 2.472 207 D HA 0.269 4.908 4.640 -0.002 0.000 0.234 207 D C 0.733 177.222 176.300 0.314 0.000 1.088 207 D CA -0.172 53.984 54.000 0.260 0.000 0.882 207 D CB 1.467 42.387 40.800 0.199 0.000 1.037 207 D HN 0.288 nan 8.370 nan 0.000 0.520 208 V N 3.342 123.370 119.914 0.191 0.000 2.332 208 V HA -0.220 3.899 4.120 -0.002 0.000 0.248 208 V C 1.758 177.852 176.094 -0.001 0.000 1.055 208 V CA 1.635 63.977 62.300 0.069 0.000 1.038 208 V CB -0.260 31.546 31.823 -0.029 0.000 0.651 208 V HN 0.505 nan 8.190 nan 0.000 0.450 209 D N -1.174 119.297 120.400 0.120 0.000 2.097 209 D HA -0.223 4.416 4.640 -0.002 0.000 0.195 209 D C 1.732 178.117 176.300 0.142 0.000 0.989 209 D CA 1.584 55.676 54.000 0.154 0.000 0.827 209 D CB -0.340 40.591 40.800 0.217 0.000 0.966 209 D HN 0.670 nan 8.370 nan 0.000 0.456 210 W N 1.503 122.827 121.300 0.040 0.000 2.338 210 W HA -0.190 4.469 4.660 -0.001 0.000 0.304 210 W C 2.082 178.613 176.519 0.020 0.000 1.212 210 W CA 1.025 58.397 57.345 0.045 0.000 1.264 210 W CB -0.448 29.058 29.460 0.078 0.000 1.142 210 W HN -0.013 nan 8.180 nan 0.000 0.512 211 L N 0.511 121.790 121.223 0.093 0.000 2.017 211 L HA -0.164 4.176 4.340 -0.002 0.000 0.208 211 L C 2.271 179.048 176.870 -0.156 0.000 1.073 211 L CA 2.193 56.958 54.840 -0.126 0.000 0.745 211 L CB -1.373 40.799 42.059 0.190 0.000 0.894 211 L HN -0.032 nan 8.230 nan 0.000 0.432 212 V N -0.355 119.463 119.914 -0.161 0.000 2.407 212 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 212 V C 2.588 178.635 176.094 -0.080 0.000 1.055 212 V CA 1.669 63.863 62.300 -0.176 0.000 1.049 212 V CB -0.769 30.787 31.823 -0.444 0.000 0.662 212 V HN 0.383 nan 8.190 nan 0.000 0.455 213 K N 0.012 120.320 120.400 -0.154 0.000 2.283 213 K HA -0.085 4.234 4.320 -0.002 0.000 0.202 213 K C 2.099 178.554 176.600 -0.242 0.000 1.048 213 K CA 0.786 56.978 56.287 -0.158 0.000 0.948 213 K CB -0.391 32.017 32.500 -0.153 0.000 0.742 213 K HN 0.425 nan 8.250 nan 0.000 0.458 214 Q N -0.657 118.895 119.800 -0.414 0.000 2.297 214 Q HA -0.031 4.308 4.340 -0.002 0.000 0.204 214 Q C 0.081 175.891 176.000 -0.317 0.000 0.962 214 Q CA 0.674 56.177 55.803 -0.501 0.000 0.879 214 Q CB -0.225 27.978 28.738 -0.891 0.000 0.947 214 Q HN 0.330 nan 8.270 nan 0.000 0.462 215 Y N 1.408 121.569 120.300 -0.231 0.000 2.346 215 Y HA 0.152 4.701 4.550 -0.002 0.000 0.330 215 Y C -1.732 174.122 175.900 -0.078 0.000 1.178 215 Y CA -2.423 55.621 58.100 -0.094 0.000 1.331 215 Y CB 0.065 38.506 38.460 -0.030 0.000 1.253 215 Y HN -0.024 nan 8.280 nan 0.000 0.529 216 P HA 0.039 nan 4.420 nan 0.000 0.268 216 P C -2.094 175.154 177.300 -0.087 0.000 1.205 216 P CA -1.110 61.942 63.100 -0.081 0.000 0.771 216 P CB 0.526 32.084 31.700 -0.237 0.000 0.858 217 P HA -0.276 nan 4.420 nan 0.000 0.217 217 P C 1.464 178.714 177.300 -0.083 0.000 1.158 217 P CA 1.754 64.813 63.100 -0.068 0.000 0.887 217 P CB -0.299 31.356 31.700 -0.074 0.000 0.792 218 E N -1.180 118.897 120.200 -0.204 0.000 2.209 218 E HA -0.180 4.169 4.350 -0.002 0.000 0.196 218 E C 1.208 177.798 176.600 -0.017 0.000 0.993 218 E CA 1.356 57.635 56.400 -0.202 0.000 0.819 218 E CB -1.035 28.438 29.700 -0.379 0.000 0.745 218 E HN 0.277 nan 8.360 nan 0.000 0.477 219 F N 0.739 120.724 119.950 0.058 0.000 2.727 219 F HA 0.339 4.865 4.527 -0.002 0.000 0.302 219 F C 2.134 177.940 175.800 0.010 0.000 1.097 219 F CA -0.651 57.394 58.000 0.076 0.000 1.330 219 F CB -0.210 38.890 39.000 0.167 0.000 1.084 219 F HN -0.116 nan 8.300 nan 0.000 0.578 220 R N 0.478 121.061 120.500 0.138 0.000 2.237 220 R HA -0.056 4.283 4.340 -0.002 0.000 0.219 220 R C 1.446 177.725 176.300 -0.035 0.000 1.080 220 R CA 0.896 56.999 56.100 0.006 0.000 0.995 220 R CB 0.001 30.313 30.300 0.020 0.000 0.875 220 R HN 0.191 nan 8.270 nan 0.000 0.462 221 K N -0.183 120.231 120.400 0.022 0.000 2.358 221 K HA 0.094 4.413 4.320 -0.002 0.000 0.200 221 K C -0.140 176.465 176.600 0.008 0.000 1.030 221 K CA -0.083 56.214 56.287 0.017 0.000 1.097 221 K CB 0.633 33.155 32.500 0.037 0.000 0.862 221 K HN -0.099 nan 8.250 nan 0.000 0.534 222 K N 2.022 122.428 120.400 0.011 0.000 2.355 222 K HA 0.136 4.455 4.320 -0.002 0.000 0.270 222 K C -2.587 173.988 176.600 -0.040 0.000 1.003 222 K CA -2.036 54.254 56.287 0.005 0.000 0.957 222 K CB -0.219 32.297 32.500 0.027 0.000 0.939 222 K HN -0.114 nan 8.250 nan 0.000 0.482 223 P HA 0.130 nan 4.420 nan 0.000 0.265 223 P C -0.400 176.902 177.300 0.004 0.000 1.193 223 P CA 0.344 63.446 63.100 0.003 0.000 0.765 223 P CB 0.348 32.067 31.700 0.033 0.000 0.823 224 I N 3.028 123.580 120.570 -0.031 0.000 2.498 224 I HA 0.332 4.501 4.170 -0.002 0.000 0.290 224 I C -0.510 175.597 176.117 -0.017 0.000 1.032 224 I CA -1.067 60.211 61.300 -0.037 0.000 1.073 224 I CB 1.958 39.865 38.000 -0.155 0.000 1.251 224 I HN 0.134 nan 8.210 nan 0.000 0.426 225 L N 7.651 128.876 121.223 0.004 0.000 2.287 225 L HA 0.528 4.867 4.340 -0.002 0.000 0.287 225 L C -1.062 175.705 176.870 -0.171 0.000 1.022 225 L CA -0.109 54.692 54.840 -0.064 0.000 0.814 225 L CB 1.021 43.081 42.059 0.002 0.000 1.217 225 L HN 0.454 nan 8.230 nan 0.000 0.420 226 L N 6.458 127.551 121.223 -0.217 0.000 2.257 226 L HA 0.451 4.790 4.340 -0.002 0.000 0.290 226 L C -0.640 176.041 176.870 -0.315 0.000 1.044 226 L CA -0.789 53.864 54.840 -0.311 0.000 0.810 226 L CB 1.389 43.097 42.059 -0.586 0.000 1.193 226 L HN 0.347 nan 8.230 nan 0.000 0.425 227 V N 3.412 123.129 119.914 -0.329 0.000 2.350 227 V HA 0.354 4.474 4.120 -0.002 0.000 0.276 227 V C -0.218 175.723 176.094 -0.256 0.000 1.028 227 V CA -0.529 61.484 62.300 -0.479 0.000 0.860 227 V CB 0.703 31.926 31.823 -1.000 0.000 0.990 227 V HN 0.884 nan 8.190 nan 0.000 0.453 228 H N 1.746 120.599 119.070 -0.362 0.000 2.931 228 H HA 0.808 5.363 4.556 -0.002 0.000 0.331 228 H C 0.448 175.686 175.328 -0.151 0.000 1.273 228 H CA -0.360 55.630 56.048 -0.097 0.000 1.171 228 H CB 1.990 31.745 29.762 -0.011 0.000 1.898 228 H HN 0.443 nan 8.280 nan 0.000 0.562 229 G N -0.490 108.437 108.800 0.212 0.000 3.596 229 G HA2 0.118 4.077 3.960 -0.002 0.000 0.274 229 G HA3 0.118 4.077 3.960 -0.002 0.000 0.274 229 G C -0.700 174.383 174.900 0.306 0.000 1.007 229 G CA -0.269 44.949 45.100 0.197 0.000 0.825 229 G HN 0.571 nan 8.290 nan 0.000 0.508 230 D N 1.403 122.131 120.400 0.547 0.000 2.399 230 D HA 0.321 4.960 4.640 -0.002 0.000 0.241 230 D C 0.390 176.849 176.300 0.265 0.000 1.133 230 D CA 0.756 54.963 54.000 0.346 0.000 0.890 230 D CB 1.245 42.163 40.800 0.196 0.000 1.201 230 D HN 0.163 nan 8.370 nan 0.000 0.432 231 K N 1.628 122.133 120.400 0.176 0.000 2.444 231 K HA 0.527 4.846 4.320 -0.002 0.000 0.252 231 K C 0.537 177.200 176.600 0.105 0.000 0.993 231 K CA -0.791 55.576 56.287 0.134 0.000 0.847 231 K CB 2.718 35.279 32.500 0.102 0.000 1.340 231 K HN 0.319 nan 8.250 nan 0.000 0.446 232 R N 0.595 121.147 120.500 0.087 0.000 3.869 232 R HA -0.299 4.040 4.340 -0.002 0.000 0.424 232 R C 1.558 177.902 176.300 0.074 0.000 0.241 232 R CA 2.174 58.314 56.100 0.067 0.000 1.351 232 R CB -1.219 29.111 30.300 0.050 0.000 0.979 232 R HN 0.912 nan 8.270 nan 0.000 0.572 233 E N 1.282 121.519 120.200 0.062 0.000 2.072 233 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 233 E C 2.019 178.672 176.600 0.089 0.000 0.985 233 E CA 1.426 57.865 56.400 0.064 0.000 0.801 233 E CB -0.310 29.414 29.700 0.040 0.000 0.750 233 E HN 0.580 nan 8.360 nan 0.000 0.452 234 A N 2.491 125.362 122.820 0.086 0.000 1.908 234 A HA -0.243 4.076 4.320 -0.002 0.000 0.218 234 A C 2.251 179.895 177.584 0.100 0.000 1.181 234 A CA 2.099 54.197 52.037 0.102 0.000 0.627 234 A CB -0.612 18.444 19.000 0.094 0.000 0.818 234 A HN 0.247 nan 8.150 nan 0.000 0.445 235 K N -0.362 120.098 120.400 0.101 0.000 2.026 235 K HA -0.101 4.218 4.320 -0.002 0.000 0.208 235 K C 2.197 178.881 176.600 0.142 0.000 1.048 235 K CA 1.276 57.622 56.287 0.098 0.000 0.929 235 K CB -0.381 32.232 32.500 0.189 0.000 0.713 235 K HN 0.352 nan 8.250 nan 0.000 0.439 236 A N 1.366 124.275 122.820 0.149 0.000 1.883 236 A HA -0.260 4.059 4.320 -0.002 0.000 0.217 236 A C 2.195 179.863 177.584 0.140 0.000 1.186 236 A CA 1.887 54.010 52.037 0.142 0.000 0.624 236 A CB -1.163 17.896 19.000 0.098 0.000 0.822 236 A HN 0.627 nan 8.150 nan 0.000 0.444 237 H N -0.876 118.216 119.070 0.036 0.000 2.352 237 H HA -0.140 4.415 4.556 -0.002 0.000 0.299 237 H C 2.056 177.382 175.328 -0.004 0.000 1.097 237 H CA 1.842 57.903 56.048 0.021 0.000 1.311 237 H CB -0.106 29.667 29.762 0.018 0.000 1.377 237 H HN 0.355 nan 8.280 nan 0.000 0.504 238 L N 0.945 122.087 121.223 -0.135 0.000 2.046 238 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 238 L C 2.514 179.215 176.870 -0.282 0.000 1.077 238 L CA 1.722 56.386 54.840 -0.293 0.000 0.747 238 L CB -1.020 40.781 42.059 -0.429 0.000 0.896 238 L HN 0.340 nan 8.230 nan 0.000 0.432 239 H N -0.629 118.342 119.070 -0.165 0.000 2.353 239 H HA -0.067 4.488 4.556 -0.002 0.000 0.300 239 H C 2.102 177.378 175.328 -0.086 0.000 1.090 239 H CA 1.500 57.482 56.048 -0.109 0.000 1.327 239 H CB -0.199 29.526 29.762 -0.062 0.000 1.383 239 H HN 0.506 nan 8.280 nan 0.000 0.508 240 A N 1.025 123.864 122.820 0.032 0.000 1.902 240 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 240 A C 2.393 179.943 177.584 -0.056 0.000 1.181 240 A CA 1.450 53.481 52.037 -0.011 0.000 0.623 240 A CB -0.505 18.494 19.000 -0.001 0.000 0.818 240 A HN 0.452 nan 8.150 nan 0.000 0.443 241 Q N -0.869 118.840 119.800 -0.153 0.000 2.096 241 Q HA -0.160 4.179 4.340 -0.002 0.000 0.204 241 Q C 2.367 178.402 176.000 0.059 0.000 0.982 241 Q CA 1.543 57.291 55.803 -0.092 0.000 0.850 241 Q CB -0.319 28.314 28.738 -0.175 0.000 0.901 241 Q HN 0.708 nan 8.270 nan 0.000 0.422 242 A N 0.804 123.631 122.820 0.011 0.000 1.975 242 A HA -0.115 4.204 4.320 -0.002 0.000 0.215 242 A C 1.878 179.545 177.584 0.139 0.000 1.170 242 A CA 0.800 52.891 52.037 0.090 0.000 0.656 242 A CB -0.238 18.728 19.000 -0.057 0.000 0.821 242 A HN 0.162 nan 8.150 nan 0.000 0.449 243 K N -0.119 120.319 120.400 0.063 0.000 2.117 243 K HA -0.216 4.103 4.320 -0.002 0.000 0.215 243 K C -0.910 175.674 176.600 -0.027 0.000 1.053 243 K CA 2.259 58.562 56.287 0.027 0.000 0.935 243 K CB -1.000 31.504 32.500 0.007 0.000 0.719 243 K HN 0.370 nan 8.250 nan 0.000 0.460 244 P HA -0.119 nan 4.420 nan 0.000 0.222 244 P C -0.546 176.520 177.300 -0.389 0.000 1.147 244 P CA 1.165 64.077 63.100 -0.314 0.000 0.790 244 P CB 0.086 31.464 31.700 -0.538 0.000 0.780 245 Y N -0.995 119.286 120.300 -0.031 0.000 2.593 245 Y HA 0.402 4.951 4.550 -0.002 0.000 0.331 245 Y C 1.856 177.734 175.900 -0.037 0.000 0.986 245 Y CA -0.405 57.672 58.100 -0.039 0.000 1.262 245 Y CB -0.230 38.199 38.460 -0.053 0.000 1.098 245 Y HN -0.147 nan 8.280 nan 0.000 0.506 246 E N 1.815 122.055 120.200 0.066 0.000 2.209 246 E HA -0.228 4.121 4.350 -0.002 0.000 0.196 246 E C 1.338 177.961 176.600 0.039 0.000 0.993 246 E CA 1.693 58.114 56.400 0.036 0.000 0.819 246 E CB -0.492 29.216 29.700 0.013 0.000 0.745 246 E HN 0.743 nan 8.360 nan 0.000 0.477 247 N N 0.004 118.732 118.700 0.047 0.000 2.461 247 N HA 0.070 4.809 4.740 -0.002 0.000 0.188 247 N C 0.301 175.809 175.510 -0.003 0.000 1.134 247 N CA 0.163 53.223 53.050 0.016 0.000 0.878 247 N CB 0.042 38.529 38.487 -0.000 0.000 0.972 247 N HN 0.458 nan 8.380 nan 0.000 0.456 248 I N 1.148 121.723 120.570 0.009 0.000 2.354 248 I HA 0.181 4.350 4.170 -0.002 0.000 0.292 248 I C -0.173 175.933 176.117 -0.019 0.000 0.989 248 I CA -0.533 60.750 61.300 -0.029 0.000 1.188 248 I CB 1.570 39.539 38.000 -0.051 0.000 1.342 248 I HN -0.075 nan 8.210 nan 0.000 0.457 249 S N 6.314 121.996 115.700 -0.031 0.000 2.664 249 S HA 0.765 5.234 4.470 -0.002 0.000 0.304 249 S C -0.669 173.885 174.600 -0.078 0.000 1.099 249 S CA -0.765 57.421 58.200 -0.023 0.000 1.003 249 S CB 2.176 65.379 63.200 0.004 0.000 1.092 249 S HN 0.240 nan 8.310 nan 0.000 0.525 250 L N 0.973 122.160 121.223 -0.061 0.000 2.342 250 L HA 0.614 4.953 4.340 -0.002 0.000 0.271 250 L C -0.623 176.210 176.870 -0.061 0.000 1.008 250 L CA -0.387 54.394 54.840 -0.100 0.000 0.818 250 L CB 1.698 43.644 42.059 -0.190 0.000 1.296 250 L HN 0.907 nan 8.230 nan 0.000 0.427 251 C N 3.080 122.294 119.300 -0.143 0.000 2.344 251 C HA 0.432 4.892 4.460 -0.002 0.000 0.326 251 C C -0.278 174.455 174.990 -0.428 0.000 1.201 251 C CA -0.656 58.235 59.018 -0.211 0.000 1.410 251 C CB 0.582 28.170 27.740 -0.253 0.000 2.070 251 C HN 0.868 nan 8.230 nan 0.000 0.445 252 Q N 4.536 124.113 119.800 -0.371 0.000 2.314 252 Q HA 0.528 4.867 4.340 -0.002 0.000 0.257 252 Q C 0.130 175.950 176.000 -0.300 0.000 0.975 252 Q CA -0.095 55.364 55.803 -0.573 0.000 0.933 252 Q CB 1.282 29.884 28.738 -0.227 0.000 1.195 252 Q HN 0.953 nan 8.270 nan 0.000 0.426 253 A N 4.990 127.605 122.820 -0.342 0.000 2.450 253 A HA 0.173 4.492 4.320 -0.002 0.000 0.255 253 A C -0.160 177.426 177.584 0.003 0.000 1.096 253 A CA -0.435 51.516 52.037 -0.144 0.000 0.778 253 A CB 0.166 18.925 19.000 -0.401 0.000 1.031 253 A HN 0.799 nan 8.150 nan 0.000 0.494 254 K N 2.404 122.863 120.400 0.099 0.000 2.368 254 K HA 0.376 4.695 4.320 -0.002 0.000 0.282 254 K C -1.244 175.463 176.600 0.178 0.000 1.035 254 K CA 0.084 56.437 56.287 0.109 0.000 0.973 254 K CB 0.422 32.969 32.500 0.078 0.000 0.957 254 K HN 0.503 nan 8.250 nan 0.000 0.474 255 L N 3.935 125.233 121.223 0.126 0.000 2.457 255 L HA 0.148 4.487 4.340 -0.002 0.000 0.252 255 L C -0.079 176.816 176.870 0.042 0.000 1.132 255 L CA -0.487 54.421 54.840 0.112 0.000 0.938 255 L CB 1.167 43.320 42.059 0.157 0.000 1.246 255 L HN 0.757 nan 8.230 nan 0.000 0.476 256 D N 1.523 121.923 120.400 0.001 0.000 2.323 256 D HA 0.161 4.800 4.640 -0.002 0.000 0.209 256 D C 0.788 177.075 176.300 -0.022 0.000 0.973 256 D CA 0.881 54.872 54.000 -0.015 0.000 0.874 256 D CB 0.750 41.530 40.800 -0.034 0.000 0.930 256 D HN 0.337 nan 8.370 nan 0.000 0.521 257 I N 1.048 121.600 120.570 -0.029 0.000 2.428 257 I HA 0.304 4.474 4.170 -0.002 0.000 0.296 257 I C 0.528 176.661 176.117 0.026 0.000 0.985 257 I CA -1.076 60.214 61.300 -0.016 0.000 1.260 257 I CB 1.624 39.597 38.000 -0.046 0.000 1.389 257 I HN -0.202 nan 8.210 nan 0.000 0.484 258 A N 4.566 127.424 122.820 0.063 0.000 2.462 258 A HA 0.383 4.702 4.320 -0.002 0.000 0.243 258 A C 0.178 177.907 177.584 0.241 0.000 1.076 258 A CA 0.107 52.203 52.037 0.098 0.000 0.773 258 A CB -0.421 18.679 19.000 0.167 0.000 1.010 258 A HN 0.813 nan 8.150 nan 0.000 0.493 259 F N -0.620 119.338 119.950 0.013 0.000 2.914 259 F HA -0.208 4.318 4.527 -0.001 0.000 0.304 259 F C 1.334 177.130 175.800 -0.007 0.000 0.712 259 F CA 0.847 58.852 58.000 0.009 0.000 1.211 259 F CB -1.593 37.399 39.000 -0.013 0.000 1.515 259 F HN 0.920 nan 8.300 nan 0.000 0.350 260 G N 0.502 109.371 108.800 0.115 0.000 2.503 260 G HA2 0.533 4.492 3.960 -0.002 0.000 0.257 260 G HA3 0.533 4.492 3.960 -0.002 0.000 0.257 260 G C -0.001 174.961 174.900 0.105 0.000 1.214 260 G CA 0.428 45.571 45.100 0.071 0.000 0.839 260 G HN 0.412 nan 8.290 nan 0.000 0.559 261 T N -2.152 112.459 114.554 0.095 0.000 2.906 261 T HA 0.375 4.724 4.350 -0.002 0.000 0.295 261 T C -0.565 174.310 174.700 0.291 0.000 1.075 261 T CA -0.845 61.354 62.100 0.166 0.000 1.005 261 T CB 1.892 70.717 68.868 -0.072 0.000 1.136 261 T HN 0.603 nan 8.240 nan 0.000 0.498 262 H N 1.579 120.849 119.070 0.335 0.000 2.914 262 H HA 0.201 4.757 4.556 -0.002 0.000 0.264 262 H C 0.238 175.774 175.328 0.345 0.000 1.433 262 H CA -0.001 56.264 56.048 0.362 0.000 1.342 262 H CB -0.092 29.809 29.762 0.232 0.000 1.582 262 H HN 0.884 nan 8.280 nan 0.000 0.525 263 H N 3.307 122.301 119.070 -0.127 0.000 2.592 263 H HA 0.063 4.618 4.556 -0.001 0.000 0.265 263 H C -0.111 175.151 175.328 -0.111 0.000 0.955 263 H CA 0.052 56.009 56.048 -0.152 0.000 1.175 263 H CB 0.841 30.458 29.762 -0.242 0.000 1.433 263 H HN 0.435 nan 8.280 nan 0.000 0.537 264 T N 2.616 117.043 114.554 -0.211 0.000 2.891 264 T HA -0.045 4.304 4.350 -0.002 0.000 0.296 264 T C -0.083 174.575 174.700 -0.069 0.000 1.025 264 T CA 0.582 62.601 62.100 -0.136 0.000 1.149 264 T CB 0.206 69.066 68.868 -0.013 0.000 1.007 264 T HN 0.230 nan 8.240 nan 0.000 0.528 265 K N 3.825 124.143 120.400 -0.137 0.000 2.367 265 K HA 0.617 4.936 4.320 -0.002 0.000 0.263 265 K C -0.371 176.194 176.600 -0.058 0.000 1.000 265 K CA -0.203 55.966 56.287 -0.197 0.000 0.891 265 K CB 1.519 33.625 32.500 -0.656 0.000 1.117 265 K HN 0.537 nan 8.250 nan 0.000 0.443 266 M N 3.323 123.057 119.600 0.223 0.000 2.421 266 M HA 0.493 4.972 4.480 -0.002 0.000 0.287 266 M C -1.862 174.666 176.300 0.380 0.000 1.183 266 M CA -0.598 54.863 55.300 0.268 0.000 0.916 266 M CB 1.785 34.352 32.600 -0.055 0.000 1.701 266 M HN 0.556 nan 8.290 nan 0.000 0.470 267 M N 5.195 124.968 119.600 0.288 0.000 2.294 267 M HA 0.504 4.984 4.480 -0.002 0.000 0.335 267 M C -1.465 174.871 176.300 0.060 0.000 1.079 267 M CA -0.650 54.755 55.300 0.175 0.000 0.982 267 M CB 1.781 34.431 32.600 0.082 0.000 1.651 267 M HN 0.561 nan 8.290 nan 0.000 0.437 268 L N 5.130 126.312 121.223 -0.068 0.000 2.280 268 L HA 0.566 4.905 4.340 -0.002 0.000 0.287 268 L C -1.030 175.695 176.870 -0.241 0.000 1.023 268 L CA -0.510 54.201 54.840 -0.215 0.000 0.819 268 L CB 0.918 42.656 42.059 -0.535 0.000 1.212 268 L HN 0.645 nan 8.230 nan 0.000 0.420 269 L N 5.307 126.433 121.223 -0.162 0.000 2.324 269 L HA 0.406 4.745 4.340 -0.002 0.000 0.274 269 L C -0.597 175.979 176.870 -0.490 0.000 1.012 269 L CA -0.525 54.136 54.840 -0.299 0.000 0.859 269 L CB 1.781 43.609 42.059 -0.386 0.000 1.224 269 L HN 0.419 nan 8.230 nan 0.000 0.429 270 L N 4.213 125.346 121.223 -0.151 0.000 2.265 270 L HA 0.490 4.829 4.340 -0.002 0.000 0.288 270 L C -0.916 175.836 176.870 -0.197 0.000 1.058 270 L CA 0.278 55.046 54.840 -0.120 0.000 0.809 270 L CB 0.210 42.328 42.059 0.098 0.000 1.179 270 L HN 0.222 nan 8.230 nan 0.000 0.429 271 Y N 2.247 122.585 120.300 0.064 0.000 2.621 271 Y HA 0.387 4.937 4.550 -0.001 0.000 0.334 271 Y C 1.308 177.238 175.900 0.049 0.000 1.074 271 Y CA -0.915 57.194 58.100 0.016 0.000 1.149 271 Y CB 0.884 39.355 38.460 0.017 0.000 1.302 271 Y HN 0.616 nan 8.280 nan 0.000 0.501 272 E N 0.198 120.527 120.200 0.215 0.000 2.110 272 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 272 E C 0.736 177.428 176.600 0.154 0.000 0.988 272 E CA 1.791 58.276 56.400 0.142 0.000 0.804 272 E CB 0.097 29.857 29.700 0.099 0.000 0.745 272 E HN 0.683 nan 8.360 nan 0.000 0.458 273 E N -0.745 119.560 120.200 0.176 0.000 2.478 273 E HA 0.152 4.501 4.350 -0.002 0.000 0.194 273 E C 0.522 177.251 176.600 0.215 0.000 1.045 273 E CA 0.395 56.880 56.400 0.142 0.000 0.868 273 E CB 1.137 30.874 29.700 0.061 0.000 0.885 273 E HN 0.272 nan 8.360 nan 0.000 0.505 274 G N -0.257 108.738 108.800 0.326 0.000 2.439 274 G HA2 0.221 4.180 3.960 -0.002 0.000 0.186 274 G HA3 0.221 4.180 3.960 -0.002 0.000 0.186 274 G C -2.047 173.039 174.900 0.309 0.000 1.260 274 G CA -0.679 44.662 45.100 0.401 0.000 1.020 274 G HN 0.050 nan 8.290 nan 0.000 0.470 275 L N 0.217 121.559 121.223 0.199 0.000 2.422 275 L HA 0.934 5.273 4.340 -0.002 0.000 0.264 275 L C -0.298 176.633 176.870 0.101 0.000 0.984 275 L CA -0.670 54.146 54.840 -0.040 0.000 0.819 275 L CB 2.188 44.020 42.059 -0.379 0.000 1.330 275 L HN 0.866 nan 8.230 nan 0.000 0.410 276 R N 3.227 123.705 120.500 -0.037 0.000 2.686 276 R HA 0.842 5.181 4.340 -0.002 0.000 0.286 276 R C -1.901 174.427 176.300 0.046 0.000 0.969 276 R CA -0.680 55.421 56.100 0.001 0.000 0.898 276 R CB 2.105 32.478 30.300 0.122 0.000 1.183 276 R HN 0.544 nan 8.270 nan 0.000 0.456 277 V N 4.421 124.400 119.914 0.109 0.000 2.459 277 V HA 0.443 4.562 4.120 -0.002 0.000 0.295 277 V C -0.592 175.574 176.094 0.120 0.000 1.029 277 V CA -0.722 61.705 62.300 0.212 0.000 0.874 277 V CB 1.862 33.992 31.823 0.511 0.000 0.985 277 V HN 0.487 nan 8.190 nan 0.000 0.438 278 V N 6.445 126.461 119.914 0.169 0.000 2.444 278 V HA 0.541 4.660 4.120 -0.002 0.000 0.294 278 V C -0.359 175.969 176.094 0.390 0.000 1.022 278 V CA -0.370 62.045 62.300 0.192 0.000 0.850 278 V CB 1.698 33.568 31.823 0.078 0.000 0.992 278 V HN 0.689 nan 8.190 nan 0.000 0.426 279 I N 5.819 126.720 120.570 0.552 0.000 2.406 279 I HA 0.668 4.837 4.170 -0.002 0.000 0.290 279 I C -0.030 176.420 176.117 0.554 0.000 0.999 279 I CA -0.248 61.364 61.300 0.521 0.000 1.124 279 I CB 1.479 39.768 38.000 0.481 0.000 1.289 279 I HN 0.987 nan 8.210 nan 0.000 0.441 280 H N 1.388 120.610 119.070 0.253 0.000 3.161 280 H HA 0.540 5.095 4.556 -0.001 0.000 0.285 280 H C -0.103 175.309 175.328 0.140 0.000 1.588 280 H CA -0.323 55.856 56.048 0.218 0.000 1.218 280 H CB 1.353 31.220 29.762 0.175 0.000 1.841 280 H HN 0.343 nan 8.280 nan 0.000 0.623 281 T N -2.258 112.297 114.554 0.002 0.000 3.058 281 T HA 0.347 4.696 4.350 -0.002 0.000 0.278 281 T C -0.139 174.543 174.700 -0.030 0.000 0.974 281 T CA -0.193 61.886 62.100 -0.034 0.000 0.893 281 T CB -0.162 68.762 68.868 0.094 0.000 1.138 281 T HN 0.376 nan 8.240 nan 0.000 0.529 282 S N 2.723 118.340 115.700 -0.138 0.000 2.480 282 S HA 0.449 4.918 4.470 -0.002 0.000 0.286 282 S C 0.118 174.661 174.600 -0.094 0.000 1.180 282 S CA -0.799 57.235 58.200 -0.278 0.000 1.075 282 S CB 0.709 63.329 63.200 -0.966 0.000 0.996 282 S HN 0.386 nan 8.310 nan 0.000 0.487 283 N N 1.741 120.346 118.700 -0.159 0.000 2.371 283 N HA 0.123 4.862 4.740 -0.002 0.000 0.243 283 N C -0.303 175.295 175.510 0.148 0.000 1.287 283 N CA -0.004 53.014 53.050 -0.052 0.000 0.911 283 N CB 0.471 38.893 38.487 -0.110 0.000 1.142 283 N HN 0.503 nan 8.380 nan 0.000 0.451 284 L N 2.702 123.979 121.223 0.090 0.000 2.648 284 L HA 0.343 4.682 4.340 -0.002 0.000 0.238 284 L C 0.190 177.118 176.870 0.096 0.000 1.316 284 L CA -0.108 54.930 54.840 0.330 0.000 1.241 284 L CB -0.879 41.341 42.059 0.269 0.000 1.499 284 L HN 0.344 nan 8.230 nan 0.000 0.411 285 I N -5.015 115.359 120.570 -0.328 0.000 2.894 285 I HA 0.278 4.447 4.170 -0.002 0.000 0.302 285 I C 1.097 176.559 176.117 -1.092 0.000 1.188 285 I CA -0.859 60.048 61.300 -0.655 0.000 1.014 285 I CB 1.775 39.623 38.000 -0.253 0.000 1.242 285 I HN 0.120 nan 8.210 nan 0.000 0.430 286 H N 4.389 122.631 119.070 -1.380 0.000 2.352 286 H HA -0.123 4.432 4.556 -0.002 0.000 0.299 286 H C 1.694 176.849 175.328 -0.289 0.000 1.097 286 H CA 2.762 58.188 56.048 -1.037 0.000 1.311 286 H CB 0.420 29.817 29.762 -0.609 0.000 1.377 286 H HN 0.852 nan 8.280 nan 0.000 0.504 287 A N 0.413 123.125 122.820 -0.181 0.000 2.067 287 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 287 A C 1.966 179.482 177.584 -0.114 0.000 1.158 287 A CA 1.503 53.501 52.037 -0.065 0.000 0.661 287 A CB -0.313 18.699 19.000 0.020 0.000 0.801 287 A HN 0.443 nan 8.150 nan 0.000 0.452 288 D N -1.935 118.354 120.400 -0.185 0.000 2.312 288 D HA -0.068 4.571 4.640 -0.002 0.000 0.211 288 D C 0.723 176.829 176.300 -0.323 0.000 0.964 288 D CA 0.835 54.651 54.000 -0.305 0.000 0.877 288 D CB -0.111 40.435 40.800 -0.424 0.000 0.924 288 D HN 0.738 nan 8.370 nan 0.000 0.515 289 W N -1.257 119.944 121.300 -0.165 0.000 3.123 289 W HA 0.225 4.884 4.660 -0.001 0.000 0.383 289 W C 1.592 178.137 176.519 0.044 0.000 1.102 289 W CA -0.410 56.910 57.345 -0.041 0.000 1.865 289 W CB 0.008 29.464 29.460 -0.007 0.000 1.111 289 W HN 0.035 nan 8.180 nan 0.000 0.621 290 H N 0.195 119.258 119.070 -0.012 0.000 2.332 290 H HA 0.192 4.747 4.556 -0.002 0.000 0.316 290 H C 1.064 176.399 175.328 0.011 0.000 1.069 290 H CA 1.551 57.573 56.048 -0.043 0.000 1.484 290 H CB 0.331 29.987 29.762 -0.175 0.000 1.496 290 H HN -0.018 nan 8.280 nan 0.000 0.623 291 Q N 0.363 120.104 119.800 -0.097 0.000 2.106 291 Q HA 0.250 4.589 4.340 -0.002 0.000 0.273 291 Q C -0.795 175.138 176.000 -0.111 0.000 0.853 291 Q CA -0.177 55.533 55.803 -0.155 0.000 1.118 291 Q CB 1.420 30.052 28.738 -0.175 0.000 1.240 291 Q HN 0.221 nan 8.270 nan 0.000 0.445 292 K N 0.572 120.907 120.400 -0.108 0.000 2.156 292 K HA 0.441 4.760 4.320 -0.002 0.000 0.250 292 K C -0.346 176.179 176.600 -0.124 0.000 0.955 292 K CA -0.618 55.582 56.287 -0.146 0.000 0.855 292 K CB 1.752 34.152 32.500 -0.166 0.000 1.101 292 K HN -0.149 nan 8.250 nan 0.000 0.434 293 T N 3.288 117.751 114.554 -0.151 0.000 2.737 293 T HA 0.138 4.487 4.350 -0.002 0.000 0.296 293 T C -0.292 174.362 174.700 -0.076 0.000 0.922 293 T CA -0.380 61.674 62.100 -0.077 0.000 1.079 293 T CB 0.370 69.241 68.868 0.005 0.000 0.892 293 T HN 0.284 nan 8.240 nan 0.000 0.514 294 Q N 1.472 121.241 119.800 -0.052 0.000 2.451 294 Q HA 0.659 4.998 4.340 -0.002 0.000 0.281 294 Q C -0.159 175.859 176.000 0.030 0.000 1.099 294 Q CA -0.988 54.793 55.803 -0.037 0.000 0.806 294 Q CB 2.812 31.430 28.738 -0.200 0.000 1.419 294 Q HN 0.755 nan 8.270 nan 0.000 0.427 295 G N 0.605 109.487 108.800 0.136 0.000 2.448 295 G HA2 0.768 4.727 3.960 -0.002 0.000 0.324 295 G HA3 0.768 4.727 3.960 -0.002 0.000 0.324 295 G C -0.916 174.148 174.900 0.274 0.000 1.203 295 G CA -0.441 44.790 45.100 0.217 0.000 0.954 295 G HN 0.414 nan 8.290 nan 0.000 0.480 296 I N 0.319 121.037 120.570 0.247 0.000 2.569 296 I HA 0.355 4.524 4.170 -0.002 0.000 0.290 296 I C -1.418 175.041 176.117 0.571 0.000 1.088 296 I CA -0.608 60.915 61.300 0.371 0.000 1.047 296 I CB 2.751 40.893 38.000 0.236 0.000 1.237 296 I HN 0.617 nan 8.210 nan 0.000 0.421 297 W N 8.068 129.651 121.300 0.472 0.000 2.475 297 W HA 0.674 5.333 4.660 -0.001 0.000 0.317 297 W C -1.873 174.870 176.519 0.373 0.000 1.046 297 W CA -0.676 56.976 57.345 0.513 0.000 1.215 297 W CB 0.992 30.759 29.460 0.510 0.000 1.335 297 W HN 0.254 nan 8.180 nan 0.000 0.471 298 L N 7.046 128.026 121.223 -0.404 0.000 2.287 298 L HA 0.310 4.649 4.340 -0.002 0.000 0.287 298 L C 0.918 177.070 176.870 -1.197 0.000 1.022 298 L CA -0.774 53.736 54.840 -0.551 0.000 0.814 298 L CB 1.348 43.325 42.059 -0.136 0.000 1.217 298 L HN 0.652 nan 8.230 nan 0.000 0.420 299 S N 4.322 119.267 115.700 -1.258 0.000 2.596 299 S HA 0.431 4.900 4.470 -0.002 0.000 0.260 299 S C -2.369 171.849 174.600 -0.637 0.000 1.336 299 S CA -1.016 56.539 58.200 -1.076 0.000 0.993 299 S CB 0.601 63.385 63.200 -0.693 0.000 0.923 299 S HN 0.336 nan 8.310 nan 0.000 0.567 300 P HA 0.227 nan 4.420 nan 0.000 0.274 300 P C -0.578 176.399 177.300 -0.539 0.000 1.256 300 P CA -0.802 62.048 63.100 -0.416 0.000 0.795 300 P CB 0.160 31.705 31.700 -0.258 0.000 1.038 301 L N 1.973 123.036 121.223 -0.267 0.000 2.456 301 L HA 0.136 4.476 4.340 -0.002 0.000 0.277 301 L C -0.942 175.901 176.870 -0.044 0.000 1.124 301 L CA -0.088 54.680 54.840 -0.121 0.000 0.880 301 L CB -1.662 40.376 42.059 -0.035 0.000 1.192 301 L HN 0.138 nan 8.230 nan 0.000 0.463 302 Y N 7.331 127.710 120.300 0.132 0.000 2.365 302 Y HA 0.401 4.950 4.550 -0.002 0.000 0.340 302 Y C -1.858 174.183 175.900 0.235 0.000 1.016 302 Y CA -2.930 55.265 58.100 0.159 0.000 1.196 302 Y CB -0.041 38.517 38.460 0.163 0.000 1.167 302 Y HN 0.556 nan 8.280 nan 0.000 0.509 303 P HA 0.165 nan 4.420 nan 0.000 0.277 303 P C -0.261 177.170 177.300 0.219 0.000 1.240 303 P CA -0.531 62.719 63.100 0.249 0.000 0.798 303 P CB 0.980 32.768 31.700 0.148 0.000 0.979 304 R N 1.730 122.274 120.500 0.075 0.000 2.570 304 R HA 0.200 4.539 4.340 -0.002 0.000 0.277 304 R C 0.383 176.629 176.300 -0.089 0.000 1.039 304 R CA -0.338 55.634 56.100 -0.213 0.000 1.065 304 R CB -0.125 30.051 30.300 -0.208 0.000 0.964 304 R HN 0.507 nan 8.270 nan 0.000 0.428 305 I N 3.059 123.565 120.570 -0.108 0.000 2.505 305 I HA -0.031 4.138 4.170 -0.002 0.000 0.287 305 I C 0.790 176.876 176.117 -0.052 0.000 1.104 305 I CA 0.098 61.373 61.300 -0.042 0.000 1.387 305 I CB 0.871 38.858 38.000 -0.022 0.000 1.404 305 I HN 0.672 nan 8.210 nan 0.000 0.528 306 A N 4.641 127.441 122.820 -0.034 0.000 2.567 306 A HA -0.028 4.291 4.320 -0.002 0.000 0.263 306 A C 1.311 178.860 177.584 -0.060 0.000 1.030 306 A CA 0.769 52.783 52.037 -0.039 0.000 0.833 306 A CB -0.678 18.304 19.000 -0.030 0.000 0.924 306 A HN 0.936 nan 8.150 nan 0.000 0.518 307 D N 2.206 122.572 120.400 -0.056 0.000 2.417 307 D HA 0.248 4.887 4.640 -0.002 0.000 0.240 307 D C 1.086 177.340 176.300 -0.077 0.000 1.062 307 D CA 1.148 55.111 54.000 -0.062 0.000 0.959 307 D CB -0.237 40.535 40.800 -0.047 0.000 0.877 307 D HN 1.071 nan 8.370 nan 0.000 0.528 308 G N -1.504 107.239 108.800 -0.095 0.000 3.839 308 G HA2 0.417 4.376 3.960 -0.002 0.000 0.286 308 G HA3 0.417 4.376 3.960 -0.002 0.000 0.286 308 G C 0.291 175.052 174.900 -0.231 0.000 1.005 308 G CA 0.758 45.781 45.100 -0.128 0.000 0.824 308 G HN 0.442 nan 8.290 nan 0.000 0.489 309 T N -0.161 114.236 114.554 -0.260 0.000 2.906 309 T HA 0.517 4.866 4.350 -0.002 0.000 0.295 309 T C -1.399 173.073 174.700 -0.379 0.000 1.075 309 T CA -0.549 61.341 62.100 -0.350 0.000 1.005 309 T CB 1.078 69.873 68.868 -0.121 0.000 1.136 309 T HN 0.230 nan 8.240 nan 0.000 0.498 310 H N 2.380 121.457 119.070 0.013 0.000 2.700 310 H HA 0.583 5.139 4.556 -0.002 0.000 0.269 310 H C -0.326 175.015 175.328 0.022 0.000 1.222 310 H CA -0.753 55.304 56.048 0.015 0.000 1.254 310 H CB 0.197 29.966 29.762 0.012 0.000 1.413 310 H HN 0.365 nan 8.280 nan 0.000 0.507 311 K N -0.004 120.456 120.400 0.101 0.000 2.512 311 K HA 0.397 4.716 4.320 -0.002 0.000 0.263 311 K C 0.341 176.989 176.600 0.081 0.000 0.966 311 K CA -0.886 55.453 56.287 0.086 0.000 0.851 311 K CB 1.871 34.411 32.500 0.068 0.000 1.395 311 K HN 0.346 nan 8.250 nan 0.000 0.440 312 S N 0.077 115.826 115.700 0.081 0.000 2.436 312 S HA 0.067 4.536 4.470 -0.002 0.000 0.228 312 S C 1.539 176.193 174.600 0.090 0.000 1.014 312 S CA 0.586 58.838 58.200 0.087 0.000 0.950 312 S CB -0.535 62.714 63.200 0.083 0.000 0.784 312 S HN 1.209 nan 8.310 nan 0.000 0.504 313 G N 0.834 109.681 108.800 0.079 0.000 2.168 313 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.257 313 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.257 313 G C -0.130 174.810 174.900 0.066 0.000 0.997 313 G CA 0.536 45.679 45.100 0.072 0.000 0.708 313 G HN 0.747 nan 8.290 nan 0.000 0.520 314 E N 0.779 121.027 120.200 0.081 0.000 2.319 314 E HA 0.659 5.008 4.350 -0.002 0.000 0.268 314 E C 0.714 177.369 176.600 0.091 0.000 1.050 314 E CA 0.122 56.581 56.400 0.098 0.000 0.878 314 E CB 0.921 30.695 29.700 0.124 0.000 1.066 314 E HN 0.589 nan 8.360 nan 0.000 0.406 315 S N 3.066 118.821 115.700 0.091 0.000 2.690 315 S HA 0.478 4.947 4.470 -0.002 0.000 0.291 315 S C -1.779 172.803 174.600 -0.029 0.000 1.138 315 S CA -1.155 57.066 58.200 0.035 0.000 1.013 315 S CB 1.367 64.578 63.200 0.018 0.000 1.053 315 S HN 0.468 nan 8.310 nan 0.000 0.539 316 P HA -0.096 nan 4.420 nan 0.000 0.218 316 P C 1.299 178.331 177.300 -0.447 0.000 1.146 316 P CA 1.621 64.603 63.100 -0.197 0.000 0.813 316 P CB -0.642 30.983 31.700 -0.124 0.000 0.778 317 T N -5.797 108.465 114.554 -0.487 0.000 3.129 317 T HA 0.025 4.374 4.350 -0.002 0.000 0.251 317 T C 0.561 175.024 174.700 -0.395 0.000 1.117 317 T CA -0.022 61.575 62.100 -0.839 0.000 1.034 317 T CB -1.297 66.851 68.868 -1.200 0.000 0.968 317 T HN 0.276 nan 8.240 nan 0.000 0.526 318 H N -1.497 117.530 119.070 -0.072 0.000 2.899 318 H HA -0.199 4.356 4.556 -0.002 0.000 0.282 318 H C 0.668 176.007 175.328 0.018 0.000 1.198 318 H CA 0.364 56.413 56.048 0.002 0.000 1.140 318 H CB -2.296 27.480 29.762 0.023 0.000 1.317 318 H HN 0.437 nan 8.280 nan 0.000 0.375 319 F N 1.726 121.658 119.950 -0.031 0.000 2.120 319 F HA -0.243 4.283 4.527 -0.001 0.000 0.300 319 F C 2.450 178.249 175.800 -0.001 0.000 1.095 319 F CA 2.377 60.355 58.000 -0.037 0.000 1.249 319 F CB -0.088 38.879 39.000 -0.054 0.000 0.995 319 F HN 0.191 nan 8.300 nan 0.000 0.480 320 K N 0.224 120.715 120.400 0.151 0.000 1.985 320 K HA -0.198 4.121 4.320 -0.002 0.000 0.210 320 K C 2.294 178.872 176.600 -0.036 0.000 1.047 320 K CA 1.444 57.756 56.287 0.041 0.000 0.932 320 K CB -0.615 31.916 32.500 0.053 0.000 0.716 320 K HN 0.287 nan 8.250 nan 0.000 0.439 321 A N 1.320 124.142 122.820 0.003 0.000 1.917 321 A HA -0.245 4.074 4.320 -0.002 0.000 0.219 321 A C 1.760 179.321 177.584 -0.040 0.000 1.182 321 A CA 2.154 54.183 52.037 -0.013 0.000 0.633 321 A CB -0.952 18.036 19.000 -0.020 0.000 0.819 321 A HN 0.594 nan 8.150 nan 0.000 0.448 322 N N -0.799 117.857 118.700 -0.074 0.000 2.188 322 N HA -0.106 4.633 4.740 -0.002 0.000 0.184 322 N C 1.630 177.076 175.510 -0.108 0.000 1.018 322 N CA 1.119 54.105 53.050 -0.107 0.000 0.858 322 N CB -0.176 38.230 38.487 -0.135 0.000 0.989 322 N HN 0.404 nan 8.380 nan 0.000 0.426 323 L N 1.264 122.340 121.223 -0.245 0.000 2.093 323 L HA 0.017 4.356 4.340 -0.002 0.000 0.208 323 L C 1.745 178.634 176.870 0.032 0.000 1.085 323 L CA 1.257 55.988 54.840 -0.183 0.000 0.755 323 L CB -0.307 41.539 42.059 -0.354 0.000 0.904 323 L HN 0.151 nan 8.230 nan 0.000 0.435 324 I N -1.088 119.478 120.570 -0.006 0.000 2.226 324 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 324 I C 2.354 178.544 176.117 0.121 0.000 1.100 324 I CA 1.399 62.717 61.300 0.030 0.000 1.374 324 I CB -0.332 37.629 38.000 -0.066 0.000 1.057 324 I HN 0.191 nan 8.210 nan 0.000 0.413 325 S N -0.218 115.559 115.700 0.128 0.000 2.368 325 S HA -0.239 4.230 4.470 -0.002 0.000 0.225 325 S C 1.923 176.749 174.600 0.377 0.000 1.030 325 S CA 1.267 59.590 58.200 0.204 0.000 0.999 325 S CB -0.498 62.771 63.200 0.116 0.000 0.844 325 S HN 0.444 nan 8.310 nan 0.000 0.459 326 Y N 2.488 122.965 120.300 0.295 0.000 2.097 326 Y HA -0.152 4.397 4.550 -0.002 0.000 0.282 326 Y C 1.880 178.026 175.900 0.411 0.000 1.152 326 Y CA 1.431 59.775 58.100 0.407 0.000 1.136 326 Y CB -0.561 38.056 38.460 0.262 0.000 0.975 326 Y HN 0.142 nan 8.280 nan 0.000 0.498 327 L N -0.979 120.389 121.223 0.242 0.000 2.131 327 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 327 L C 2.280 179.302 176.870 0.252 0.000 1.092 327 L CA 1.678 56.639 54.840 0.203 0.000 0.759 327 L CB -0.924 41.237 42.059 0.171 0.000 0.903 327 L HN 0.222 nan 8.230 nan 0.000 0.435 328 T N 0.071 114.755 114.554 0.217 0.000 2.788 328 T HA -0.138 4.212 4.350 -0.002 0.000 0.268 328 T C 2.031 176.849 174.700 0.196 0.000 1.044 328 T CA 1.188 63.407 62.100 0.198 0.000 1.139 328 T CB -0.190 68.786 68.868 0.181 0.000 0.867 328 T HN 0.449 nan 8.240 nan 0.000 0.454 329 A N 0.319 123.245 122.820 0.176 0.000 2.084 329 A HA -0.125 4.194 4.320 -0.002 0.000 0.221 329 A C 1.890 179.510 177.584 0.061 0.000 1.161 329 A CA 1.321 53.397 52.037 0.066 0.000 0.653 329 A CB -0.936 17.975 19.000 -0.147 0.000 0.802 329 A HN 0.587 nan 8.150 nan 0.000 0.457 330 Y N -1.381 118.937 120.300 0.030 0.000 2.293 330 Y HA -0.067 4.482 4.550 -0.001 0.000 0.291 330 Y C 1.283 177.216 175.900 0.056 0.000 1.137 330 Y CA 1.009 59.151 58.100 0.069 0.000 1.202 330 Y CB -0.225 38.247 38.460 0.019 0.000 0.990 330 Y HN 0.473 nan 8.280 nan 0.000 0.537 331 N N -0.781 118.048 118.700 0.216 0.000 2.758 331 N HA -0.175 4.564 4.740 -0.002 0.000 0.248 331 N C -1.105 174.479 175.510 0.123 0.000 1.076 331 N CA 0.637 53.771 53.050 0.140 0.000 0.696 331 N CB -1.087 37.461 38.487 0.101 0.000 0.979 331 N HN 0.319 nan 8.380 nan 0.000 0.550 332 A N 0.059 122.959 122.820 0.133 0.000 2.304 332 A HA 0.644 4.963 4.320 -0.002 0.000 0.314 332 A C -1.016 176.607 177.584 0.066 0.000 1.187 332 A CA -1.163 50.924 52.037 0.084 0.000 0.810 332 A CB 1.287 20.323 19.000 0.059 0.000 1.183 332 A HN 0.078 nan 8.150 nan 0.000 0.487 333 P HA -0.229 nan 4.420 nan 0.000 0.216 333 P C 1.541 178.872 177.300 0.051 0.000 1.153 333 P CA 2.209 65.338 63.100 0.048 0.000 0.858 333 P CB -0.008 31.713 31.700 0.035 0.000 0.789 334 S N -0.589 115.137 115.700 0.044 0.000 2.447 334 S HA -0.062 4.407 4.470 -0.002 0.000 0.233 334 S C 2.002 176.689 174.600 0.145 0.000 1.006 334 S CA 0.790 59.030 58.200 0.067 0.000 0.957 334 S CB -1.427 61.796 63.200 0.038 0.000 0.773 334 S HN 0.123 nan 8.310 nan 0.000 0.507 335 L N 0.109 121.399 121.223 0.112 0.000 2.446 335 L HA 0.244 4.584 4.340 -0.002 0.000 0.219 335 L C 2.542 179.531 176.870 0.199 0.000 1.116 335 L CA 0.440 55.389 54.840 0.182 0.000 0.844 335 L CB -0.265 41.818 42.059 0.040 0.000 0.970 335 L HN 0.211 nan 8.230 nan 0.000 0.457 336 K N 0.893 121.373 120.400 0.134 0.000 2.057 336 K HA -0.180 4.139 4.320 -0.002 0.000 0.207 336 K C 1.918 178.579 176.600 0.103 0.000 1.049 336 K CA 1.462 57.822 56.287 0.120 0.000 0.931 336 K CB -0.042 32.511 32.500 0.089 0.000 0.714 336 K HN 0.165 nan 8.250 nan 0.000 0.440 337 E N -0.638 119.592 120.200 0.050 0.000 2.085 337 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 337 E C 2.137 178.665 176.600 -0.121 0.000 0.994 337 E CA 1.420 57.777 56.400 -0.071 0.000 0.801 337 E CB -0.485 29.110 29.700 -0.175 0.000 0.743 337 E HN 0.486 nan 8.360 nan 0.000 0.453 338 W N 1.091 122.426 121.300 0.059 0.000 2.388 338 W HA 0.007 4.666 4.660 -0.001 0.000 0.294 338 W C 2.328 178.889 176.519 0.071 0.000 1.212 338 W CA 0.288 57.675 57.345 0.071 0.000 1.271 338 W CB -0.328 29.189 29.460 0.095 0.000 1.126 338 W HN -0.020 nan 8.180 nan 0.000 0.535 339 I N 0.224 120.951 120.570 0.262 0.000 2.163 339 I HA -0.336 3.833 4.170 -0.002 0.000 0.243 339 I C 1.905 178.110 176.117 0.147 0.000 1.085 339 I CA 1.490 62.880 61.300 0.150 0.000 1.347 339 I CB -0.554 37.537 38.000 0.151 0.000 1.044 339 I HN -0.100 nan 8.210 nan 0.000 0.408 340 D N 0.416 120.932 120.400 0.195 0.000 2.144 340 D HA -0.134 4.505 4.640 -0.002 0.000 0.199 340 D C 2.347 178.755 176.300 0.179 0.000 0.984 340 D CA 1.058 55.191 54.000 0.223 0.000 0.834 340 D CB -0.362 40.503 40.800 0.110 0.000 0.955 340 D HN 0.142 nan 8.370 nan 0.000 0.465 341 V N 1.061 121.039 119.914 0.108 0.000 2.332 341 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 341 V C 2.480 178.759 176.094 0.308 0.000 1.055 341 V CA 1.186 63.578 62.300 0.153 0.000 1.038 341 V CB -0.348 31.475 31.823 -0.001 0.000 0.651 341 V HN 0.184 nan 8.190 nan 0.000 0.450 342 I N -1.067 119.630 120.570 0.211 0.000 2.252 342 I HA -0.218 3.952 4.170 -0.002 0.000 0.245 342 I C 2.525 178.725 176.117 0.139 0.000 1.102 342 I CA 1.254 62.646 61.300 0.154 0.000 1.385 342 I CB -0.619 37.416 38.000 0.059 0.000 1.064 342 I HN 0.359 nan 8.210 nan 0.000 0.414 343 H N 1.375 120.533 119.070 0.146 0.000 2.426 343 H HA -0.142 4.413 4.556 -0.002 0.000 0.298 343 H C 1.839 177.220 175.328 0.089 0.000 1.107 343 H CA 1.139 57.247 56.048 0.101 0.000 1.298 343 H CB -0.072 29.734 29.762 0.075 0.000 1.377 343 H HN 0.185 nan 8.280 nan 0.000 0.519 344 K N 0.773 121.310 120.400 0.228 0.000 2.459 344 K HA 0.027 4.347 4.320 -0.002 0.000 0.193 344 K C 0.169 176.708 176.600 -0.102 0.000 1.030 344 K CA 0.274 56.589 56.287 0.046 0.000 1.026 344 K CB -0.032 32.447 32.500 -0.035 0.000 0.809 344 K HN 0.442 nan 8.250 nan 0.000 0.504 345 H N -0.586 118.534 119.070 0.084 0.000 2.616 345 H HA 0.231 4.786 4.556 -0.002 0.000 0.353 345 H C -0.711 174.643 175.328 0.043 0.000 1.170 345 H CA -0.909 55.187 56.048 0.080 0.000 1.212 345 H CB 1.236 31.066 29.762 0.113 0.000 1.653 345 H HN -0.190 nan 8.280 nan 0.000 0.537 346 D N 1.782 122.288 120.400 0.176 0.000 2.396 346 D HA 0.112 4.751 4.640 -0.002 0.000 0.225 346 D C -0.466 175.875 176.300 0.067 0.000 1.121 346 D CA -0.286 53.781 54.000 0.111 0.000 0.853 346 D CB 0.578 41.451 40.800 0.122 0.000 1.043 346 D HN 0.289 nan 8.370 nan 0.000 0.500 347 L N 3.048 124.223 121.223 -0.081 0.000 2.872 347 L HA 0.100 4.439 4.340 -0.002 0.000 0.245 347 L C 2.085 178.961 176.870 0.010 0.000 1.211 347 L CA 0.099 54.751 54.840 -0.313 0.000 1.013 347 L CB -0.144 41.614 42.059 -0.502 0.000 1.326 347 L HN 0.393 nan 8.230 nan 0.000 0.525 348 S N -1.657 114.091 115.700 0.079 0.000 2.474 348 S HA -0.083 4.386 4.470 -0.002 0.000 0.235 348 S C 1.420 176.077 174.600 0.095 0.000 0.997 348 S CA 0.713 58.962 58.200 0.082 0.000 0.949 348 S CB -0.134 63.112 63.200 0.076 0.000 0.766 348 S HN 0.435 nan 8.310 nan 0.000 0.517 349 E N 1.611 121.901 120.200 0.150 0.000 2.502 349 E HA 0.067 4.416 4.350 -0.002 0.000 0.194 349 E C -0.110 176.570 176.600 0.133 0.000 1.062 349 E CA 0.172 56.650 56.400 0.131 0.000 0.867 349 E CB -0.242 29.536 29.700 0.131 0.000 0.888 349 E HN 0.482 nan 8.360 nan 0.000 0.510 350 T N 2.668 117.315 114.554 0.155 0.000 2.829 350 T HA 0.012 4.361 4.350 -0.002 0.000 0.293 350 T C 1.035 175.728 174.700 -0.011 0.000 0.970 350 T CA 0.124 62.274 62.100 0.083 0.000 1.168 350 T CB -0.103 68.722 68.868 -0.072 0.000 0.911 350 T HN 0.349 nan 8.240 nan 0.000 0.535 351 N N 1.162 119.879 118.700 0.028 0.000 2.214 351 N HA 0.217 4.956 4.740 -0.002 0.000 0.214 351 N C 0.180 175.652 175.510 -0.063 0.000 1.132 351 N CA -0.514 52.532 53.050 -0.006 0.000 0.856 351 N CB 0.399 38.937 38.487 0.084 0.000 1.020 351 N HN 0.429 nan 8.380 nan 0.000 0.509 352 V N -2.368 117.419 119.914 -0.213 0.000 2.881 352 V HA 0.564 4.684 4.120 -0.002 0.000 0.316 352 V C -1.007 174.898 176.094 -0.315 0.000 1.070 352 V CA -1.132 60.969 62.300 -0.332 0.000 0.976 352 V CB 0.769 32.137 31.823 -0.758 0.000 1.038 352 V HN -0.047 nan 8.190 nan 0.000 0.446 353 Y N 1.682 121.888 120.300 -0.156 0.000 2.334 353 Y HA 0.664 5.213 4.550 -0.001 0.000 0.328 353 Y C -0.007 175.845 175.900 -0.081 0.000 1.130 353 Y CA -0.591 57.465 58.100 -0.073 0.000 1.163 353 Y CB 1.781 40.174 38.460 -0.112 0.000 1.207 353 Y HN 0.654 nan 8.280 nan 0.000 0.471 354 L N 4.794 126.073 121.223 0.094 0.000 2.290 354 L HA 0.452 4.791 4.340 -0.002 0.000 0.284 354 L C -0.857 175.984 176.870 -0.048 0.000 1.078 354 L CA -0.048 54.758 54.840 -0.055 0.000 0.815 354 L CB 0.106 41.992 42.059 -0.289 0.000 1.162 354 L HN 0.482 nan 8.230 nan 0.000 0.435 355 I N 5.159 125.694 120.570 -0.058 0.000 2.382 355 I HA 0.471 4.640 4.170 -0.002 0.000 0.285 355 I C 0.432 176.522 176.117 -0.045 0.000 1.007 355 I CA -0.414 60.867 61.300 -0.031 0.000 1.142 355 I CB 1.469 39.472 38.000 0.004 0.000 1.289 355 I HN 0.718 nan 8.210 nan 0.000 0.453 356 G N 3.508 112.338 108.800 0.050 0.000 2.454 356 G HA2 0.666 4.625 3.960 -0.002 0.000 0.329 356 G HA3 0.666 4.625 3.960 -0.002 0.000 0.329 356 G C -1.086 173.985 174.900 0.284 0.000 1.177 356 G CA -0.361 44.822 45.100 0.138 0.000 0.951 356 G HN 0.473 nan 8.290 nan 0.000 0.485 357 S N -0.871 114.917 115.700 0.146 0.000 2.513 357 S HA 0.820 5.289 4.470 -0.002 0.000 0.299 357 S C -0.495 174.005 174.600 -0.166 0.000 1.087 357 S CA -0.490 57.725 58.200 0.026 0.000 1.012 357 S CB 2.073 65.220 63.200 -0.089 0.000 1.044 357 S HN 0.709 nan 8.310 nan 0.000 0.485 358 T N 2.939 117.178 114.554 -0.524 0.000 2.956 358 T HA 0.564 4.913 4.350 -0.002 0.000 0.312 358 T C -3.073 171.266 174.700 -0.601 0.000 1.151 358 T CA -1.771 59.815 62.100 -0.857 0.000 1.024 358 T CB 1.449 69.491 68.868 -1.376 0.000 1.140 358 T HN 0.182 nan 8.240 nan 0.000 0.473 359 P HA 0.555 nan 4.420 nan 0.000 0.271 359 P C -0.203 176.903 177.300 -0.323 0.000 1.220 359 P CA 0.361 63.209 63.100 -0.419 0.000 0.768 359 P CB 0.814 32.238 31.700 -0.460 0.000 0.848 360 G N 2.231 110.829 108.800 -0.336 0.000 2.313 360 G HA2 0.352 4.311 3.960 -0.002 0.000 0.296 360 G HA3 0.352 4.311 3.960 -0.002 0.000 0.296 360 G C -1.768 172.661 174.900 -0.784 0.000 1.356 360 G CA -0.878 43.799 45.100 -0.706 0.000 0.833 360 G HN 0.352 nan 8.290 nan 0.000 0.552 361 R N -0.222 119.759 120.500 -0.865 0.000 2.388 361 R HA 0.542 4.881 4.340 -0.002 0.000 0.314 361 R C -1.342 174.607 176.300 -0.584 0.000 0.959 361 R CA -0.416 55.364 56.100 -0.532 0.000 0.851 361 R CB 1.208 31.344 30.300 -0.274 0.000 1.168 361 R HN 0.284 nan 8.270 nan 0.000 0.472 362 F N 1.495 121.426 119.950 -0.031 0.000 2.443 362 F HA 0.395 4.921 4.527 -0.002 0.000 0.335 362 F C 0.521 176.293 175.800 -0.048 0.000 1.104 362 F CA -0.598 57.397 58.000 -0.007 0.000 1.013 362 F CB 1.742 40.777 39.000 0.057 0.000 1.136 362 F HN 0.191 nan 8.300 nan 0.000 0.470 363 Q N 1.082 120.965 119.800 0.138 0.000 2.377 363 Q HA 0.586 4.925 4.340 -0.002 0.000 0.271 363 Q C 0.623 176.655 176.000 0.054 0.000 1.077 363 Q CA -0.398 55.438 55.803 0.054 0.000 0.820 363 Q CB 2.424 31.178 28.738 0.027 0.000 1.347 363 Q HN 0.907 nan 8.270 nan 0.000 0.444 364 G N 1.307 110.123 108.800 0.027 0.000 2.629 364 G HA2 -0.443 3.516 3.960 -0.002 0.000 0.313 364 G HA3 -0.443 3.516 3.960 -0.002 0.000 0.313 364 G C 0.952 175.870 174.900 0.031 0.000 1.217 364 G CA 0.763 45.880 45.100 0.028 0.000 0.994 364 G HN 0.890 nan 8.290 nan 0.000 0.549 365 S N -0.005 115.711 115.700 0.026 0.000 2.447 365 S HA -0.030 4.439 4.470 -0.002 0.000 0.233 365 S C 1.953 176.552 174.600 -0.002 0.000 1.006 365 S CA 1.872 60.079 58.200 0.012 0.000 0.957 365 S CB -0.075 63.127 63.200 0.003 0.000 0.773 365 S HN 0.694 nan 8.310 nan 0.000 0.507 366 Q N 1.109 120.928 119.800 0.032 0.000 2.369 366 Q HA 0.068 4.407 4.340 -0.002 0.000 0.206 366 Q C 1.844 177.840 176.000 -0.007 0.000 0.963 366 Q CA 0.649 56.482 55.803 0.049 0.000 0.894 366 Q CB -0.226 28.645 28.738 0.221 0.000 0.965 366 Q HN 0.647 nan 8.270 nan 0.000 0.475 367 K N 0.782 121.181 120.400 -0.002 0.000 2.097 367 K HA -0.151 4.168 4.320 -0.002 0.000 0.206 367 K C 1.240 177.803 176.600 -0.062 0.000 1.049 367 K CA 1.187 57.408 56.287 -0.109 0.000 0.933 367 K CB 0.114 32.459 32.500 -0.259 0.000 0.717 367 K HN 0.107 nan 8.250 nan 0.000 0.442 368 D N 0.179 120.572 120.400 -0.011 0.000 2.350 368 D HA -0.076 4.563 4.640 -0.002 0.000 0.216 368 D C 1.112 177.286 176.300 -0.210 0.000 0.968 368 D CA 0.799 54.786 54.000 -0.022 0.000 0.894 368 D CB -0.178 40.595 40.800 -0.045 0.000 0.909 368 D HN 0.290 nan 8.370 nan 0.000 0.520 369 N N -1.236 117.202 118.700 -0.437 0.000 2.354 369 N HA -0.009 4.730 4.740 -0.002 0.000 0.179 369 N C -0.149 174.694 175.510 -1.112 0.000 1.021 369 N CA 0.420 52.916 53.050 -0.923 0.000 0.887 369 N CB 0.378 38.070 38.487 -1.326 0.000 0.974 369 N HN 0.142 nan 8.380 nan 0.000 0.437 370 W N -0.455 120.692 121.300 -0.255 0.000 3.031 370 W HA 0.560 5.219 4.660 -0.002 0.000 0.337 370 W C 0.543 177.012 176.519 -0.082 0.000 1.187 370 W CA -0.650 56.565 57.345 -0.217 0.000 1.166 370 W CB 0.611 29.826 29.460 -0.410 0.000 1.437 370 W HN 0.007 nan 8.180 nan 0.000 0.551 371 G N 0.715 109.673 108.800 0.264 0.000 2.569 371 G HA2 -0.429 3.530 3.960 -0.002 0.000 0.259 371 G HA3 -0.429 3.530 3.960 -0.002 0.000 0.259 371 G C 0.478 175.673 174.900 0.492 0.000 1.263 371 G CA 0.957 46.258 45.100 0.335 0.000 0.928 371 G HN 1.364 nan 8.290 nan 0.000 0.572 372 H N -1.382 118.086 119.070 0.663 0.000 2.491 372 H HA 0.264 4.819 4.556 -0.002 0.000 0.290 372 H C 2.206 177.642 175.328 0.180 0.000 1.050 372 H CA 1.883 58.156 56.048 0.375 0.000 1.309 372 H CB -0.173 29.698 29.762 0.183 0.000 1.392 372 H HN 0.361 nan 8.280 nan 0.000 0.554 373 F N 1.124 120.874 119.950 -0.333 0.000 2.206 373 F HA 0.026 4.552 4.527 -0.002 0.000 0.298 373 F C 2.716 178.421 175.800 -0.158 0.000 1.090 373 F CA 1.203 59.055 58.000 -0.247 0.000 1.323 373 F CB -0.200 38.651 39.000 -0.248 0.000 1.028 373 F HN 0.166 nan 8.300 nan 0.000 0.492 374 R N 0.610 121.139 120.500 0.048 0.000 2.073 374 R HA -0.178 4.161 4.340 -0.002 0.000 0.234 374 R C 2.091 178.332 176.300 -0.099 0.000 1.134 374 R CA 1.605 57.672 56.100 -0.055 0.000 0.952 374 R CB -1.115 29.147 30.300 -0.064 0.000 0.850 374 R HN 0.289 nan 8.270 nan 0.000 0.433 375 L N 1.169 122.354 121.223 -0.063 0.000 2.012 375 L HA -0.143 4.197 4.340 -0.002 0.000 0.210 375 L C 2.273 178.962 176.870 -0.302 0.000 1.073 375 L CA 2.293 57.016 54.840 -0.194 0.000 0.748 375 L CB -0.711 41.236 42.059 -0.188 0.000 0.891 375 L HN 0.355 nan 8.230 nan 0.000 0.431 376 K N -0.425 119.811 120.400 -0.275 0.000 2.032 376 K HA -0.298 4.021 4.320 -0.002 0.000 0.209 376 K C 2.308 178.731 176.600 -0.296 0.000 1.048 376 K CA 1.911 58.003 56.287 -0.326 0.000 0.927 376 K CB -0.200 32.055 32.500 -0.408 0.000 0.712 376 K HN 0.170 nan 8.250 nan 0.000 0.441 377 K N 1.039 121.291 120.400 -0.247 0.000 2.032 377 K HA -0.118 4.201 4.320 -0.002 0.000 0.209 377 K C 1.953 178.412 176.600 -0.235 0.000 1.048 377 K CA 1.636 57.797 56.287 -0.210 0.000 0.927 377 K CB -0.327 32.083 32.500 -0.150 0.000 0.712 377 K HN 0.263 nan 8.250 nan 0.000 0.441 378 L N 0.060 121.135 121.223 -0.247 0.000 2.093 378 L HA -0.093 4.246 4.340 -0.002 0.000 0.208 378 L C 2.291 178.968 176.870 -0.322 0.000 1.085 378 L CA 0.858 55.538 54.840 -0.266 0.000 0.755 378 L CB -0.361 41.488 42.059 -0.349 0.000 0.904 378 L HN 0.148 nan 8.230 nan 0.000 0.435 379 L N -0.144 120.855 121.223 -0.373 0.000 2.141 379 L HA -0.215 4.124 4.340 -0.002 0.000 0.209 379 L C 2.658 179.362 176.870 -0.276 0.000 1.094 379 L CA 1.236 55.856 54.840 -0.367 0.000 0.763 379 L CB -0.476 41.321 42.059 -0.436 0.000 0.908 379 L HN 0.271 nan 8.230 nan 0.000 0.437 380 K N 0.107 120.343 120.400 -0.273 0.000 2.057 380 K HA -0.173 4.146 4.320 -0.002 0.000 0.206 380 K C 1.460 177.896 176.600 -0.272 0.000 1.050 380 K CA 1.642 57.784 56.287 -0.241 0.000 0.935 380 K CB 0.138 32.504 32.500 -0.223 0.000 0.715 380 K HN 0.205 nan 8.250 nan 0.000 0.439 381 D N -0.798 119.373 120.400 -0.381 0.000 2.271 381 D HA -0.033 4.606 4.640 -0.002 0.000 0.206 381 D C 0.847 176.728 176.300 -0.698 0.000 0.967 381 D CA 0.912 54.567 54.000 -0.575 0.000 0.867 381 D CB 0.296 40.637 40.800 -0.766 0.000 0.960 381 D HN 0.358 nan 8.370 nan 0.000 0.509 382 H N -1.123 117.829 119.070 -0.197 0.000 2.916 382 H HA 0.587 5.142 4.556 -0.001 0.000 0.262 382 H C -0.090 175.150 175.328 -0.146 0.000 1.178 382 H CA -0.153 55.793 56.048 -0.170 0.000 1.090 382 H CB 0.979 30.580 29.762 -0.268 0.000 1.657 382 H HN -0.035 nan 8.280 nan 0.000 0.601 383 A N 1.203 123.968 122.820 -0.092 0.000 2.413 383 A HA 0.667 4.986 4.320 -0.002 0.000 0.307 383 A C -0.115 177.404 177.584 -0.109 0.000 1.087 383 A CA -0.583 51.403 52.037 -0.085 0.000 0.750 383 A CB 1.478 20.423 19.000 -0.093 0.000 1.296 383 A HN 0.169 nan 8.150 nan 0.000 0.423 384 S N 0.155 115.788 115.700 -0.113 0.000 2.568 384 S HA 0.737 5.207 4.470 -0.002 0.000 0.302 384 S C -0.046 174.447 174.600 -0.178 0.000 1.082 384 S CA -0.557 57.565 58.200 -0.130 0.000 1.009 384 S CB 1.602 64.739 63.200 -0.105 0.000 1.069 384 S HN 1.063 nan 8.310 nan 0.000 0.500 385 S N 1.895 117.490 115.700 -0.175 0.000 2.585 385 S HA 0.695 5.164 4.470 -0.002 0.000 0.277 385 S C -0.128 174.337 174.600 -0.224 0.000 1.241 385 S CA -0.760 57.308 58.200 -0.220 0.000 1.041 385 S CB 0.196 63.293 63.200 -0.173 0.000 0.987 385 S HN 0.780 nan 8.310 nan 0.000 0.512 392 W N 4.376 125.618 121.300 -0.097 0.000 2.419 392 W HA 0.547 5.205 4.660 -0.002 0.000 0.312 392 W C -2.707 173.733 176.519 -0.131 0.000 1.323 392 W CA -1.762 55.490 57.345 -0.155 0.000 1.293 392 W CB -0.098 29.268 29.460 -0.156 0.000 1.324 392 W HN 0.153 nan 8.180 nan 0.000 0.512 393 P HA 0.069 nan 4.420 nan 0.000 0.271 393 P C -0.570 176.762 177.300 0.053 0.000 1.233 393 P CA -0.242 62.906 63.100 0.080 0.000 0.789 393 P CB 0.707 32.486 31.700 0.131 0.000 0.951 394 V N 2.079 122.062 119.914 0.115 0.000 2.435 394 V HA 0.292 4.412 4.120 -0.002 0.000 0.290 394 V C 0.042 176.229 176.094 0.155 0.000 1.030 394 V CA -0.494 61.843 62.300 0.061 0.000 0.881 394 V CB 1.867 33.722 31.823 0.054 0.000 0.983 394 V HN 0.197 nan 8.190 nan 0.000 0.445 395 V N 3.629 123.594 119.914 0.085 0.000 2.495 395 V HA 0.844 4.964 4.120 -0.002 0.000 0.298 395 V C 0.500 176.674 176.094 0.133 0.000 1.031 395 V CA -0.309 62.075 62.300 0.141 0.000 0.871 395 V CB 1.820 33.709 31.823 0.110 0.000 0.988 395 V HN 0.970 nan 8.190 nan 0.000 0.432 396 G N 3.141 112.039 108.800 0.162 0.000 2.566 396 G HA2 0.641 4.600 3.960 -0.002 0.000 0.311 396 G HA3 0.641 4.600 3.960 -0.002 0.000 0.311 396 G C -1.382 173.507 174.900 -0.018 0.000 1.322 396 G CA -0.341 44.830 45.100 0.119 0.000 0.969 396 G HN 0.471 nan 8.290 nan 0.000 0.490 397 Q N 1.488 121.130 119.800 -0.263 0.000 2.263 397 Q HA 0.614 4.953 4.340 -0.002 0.000 0.262 397 Q C -1.859 173.973 176.000 -0.280 0.000 0.984 397 Q CA -0.648 54.905 55.803 -0.417 0.000 0.813 397 Q CB 2.051 30.586 28.738 -0.338 0.000 1.299 397 Q HN 0.687 nan 8.270 nan 0.000 0.428 398 F N -0.131 119.737 119.950 -0.138 0.000 2.817 398 F HA 0.538 5.065 4.527 -0.001 0.000 0.317 398 F C 0.183 175.965 175.800 -0.030 0.000 1.168 398 F CA -0.424 57.532 58.000 -0.073 0.000 0.911 398 F CB 0.893 39.888 39.000 -0.008 0.000 1.337 398 F HN 0.278 nan 8.300 nan 0.000 0.464 399 S N -1.183 114.639 115.700 0.204 0.000 2.666 399 S HA 0.441 4.910 4.470 -0.002 0.000 0.239 399 S C -0.119 174.629 174.600 0.246 0.000 1.031 399 S CA 0.288 58.571 58.200 0.137 0.000 1.015 399 S CB 0.202 63.342 63.200 -0.100 0.000 0.981 399 S HN 0.852 nan 8.310 nan 0.000 0.547 400 S N 0.630 116.444 115.700 0.190 0.000 2.541 400 S HA 0.732 5.201 4.470 -0.002 0.000 0.280 400 S C -1.517 172.990 174.600 -0.155 0.000 1.112 400 S CA -0.461 57.740 58.200 0.003 0.000 0.925 400 S CB 1.836 64.977 63.200 -0.099 0.000 1.067 400 S HN 0.274 nan 8.310 nan 0.000 0.479 401 V N 3.771 123.493 119.914 -0.321 0.000 2.447 401 V HA 0.635 4.754 4.120 -0.002 0.000 0.292 401 V C 1.029 176.932 176.094 -0.319 0.000 1.021 401 V CA -0.482 61.507 62.300 -0.517 0.000 0.850 401 V CB 1.066 32.258 31.823 -1.051 0.000 1.005 401 V HN 0.987 nan 8.190 nan 0.000 0.426 402 G N 2.149 110.765 108.800 -0.307 0.000 2.621 402 G HA2 0.346 4.305 3.960 -0.002 0.000 0.271 402 G HA3 0.346 4.305 3.960 -0.002 0.000 0.271 402 G C 0.136 174.919 174.900 -0.196 0.000 1.236 402 G CA -0.253 44.702 45.100 -0.242 0.000 0.958 402 G HN 0.720 nan 8.290 nan 0.000 0.512 403 S N -0.693 114.898 115.700 -0.182 0.000 2.422 403 S HA 0.226 4.695 4.470 -0.002 0.000 0.283 403 S C 1.188 175.685 174.600 -0.171 0.000 1.163 403 S CA -0.691 57.431 58.200 -0.131 0.000 1.054 403 S CB -0.118 63.007 63.200 -0.124 0.000 0.967 403 S HN 0.403 nan 8.310 nan 0.000 0.499 404 L N 4.793 125.965 121.223 -0.084 0.000 2.616 404 L HA 0.433 4.772 4.340 -0.002 0.000 0.229 404 L C 1.226 178.210 176.870 0.190 0.000 1.110 404 L CA 0.102 54.936 54.840 -0.009 0.000 0.884 404 L CB -0.675 41.458 42.059 0.123 0.000 1.115 404 L HN 0.887 nan 8.230 nan 0.000 0.481 405 G N -0.492 108.423 108.800 0.191 0.000 2.423 405 G HA2 0.012 3.971 3.960 -0.002 0.000 0.684 405 G HA3 0.012 3.971 3.960 -0.002 0.000 0.684 405 G C 0.273 175.373 174.900 0.333 0.000 1.309 405 G CA -0.368 44.850 45.100 0.197 0.000 0.950 405 G HN -0.041 nan 8.290 nan 0.000 0.587 406 A N -0.427 122.490 122.820 0.162 0.000 2.121 406 A HA 0.461 4.780 4.320 -0.002 0.000 0.218 406 A C 1.028 178.583 177.584 -0.048 0.000 1.154 406 A CA 2.553 54.672 52.037 0.137 0.000 0.679 406 A CB -0.567 18.457 19.000 0.040 0.000 0.795 406 A HN 1.997 nan 8.150 nan 0.000 0.458 407 D N -4.243 115.917 120.400 -0.401 0.000 2.671 407 D HA 0.205 4.844 4.640 -0.002 0.000 0.273 407 D C 0.495 175.909 176.300 -1.476 0.000 1.264 407 D CA -0.064 53.174 54.000 -1.271 0.000 0.788 407 D CB 0.015 40.431 40.800 -0.641 0.000 1.324 407 D HN 0.057 nan 8.370 nan 0.000 0.424 408 E N 0.002 119.129 120.200 -1.789 0.000 2.273 408 E HA -0.262 4.087 4.350 -0.002 0.000 0.198 408 E C 0.971 177.326 176.600 -0.407 0.000 1.002 408 E CA 1.739 57.496 56.400 -1.072 0.000 0.828 408 E CB -0.190 29.226 29.700 -0.474 0.000 0.747 408 E HN 0.402 nan 8.360 nan 0.000 0.491 409 S N -0.245 115.254 115.700 -0.336 0.000 2.548 409 S HA 0.112 4.581 4.470 -0.002 0.000 0.215 409 S C 1.544 176.096 174.600 -0.079 0.000 0.976 409 S CA -0.315 57.787 58.200 -0.162 0.000 0.908 409 S CB 0.323 63.440 63.200 -0.138 0.000 0.781 409 S HN 0.067 nan 8.310 nan 0.000 0.519 410 K N -0.076 120.288 120.400 -0.060 0.000 2.155 410 K HA 0.053 4.372 4.320 -0.002 0.000 0.203 410 K C 1.100 177.822 176.600 0.203 0.000 1.052 410 K CA 0.983 57.304 56.287 0.056 0.000 0.948 410 K CB -0.212 32.326 32.500 0.063 0.000 0.728 410 K HN 0.726 nan 8.250 nan 0.000 0.448 411 W N -1.527 119.757 121.300 -0.027 0.000 5.075 411 W HA 0.077 4.735 4.660 -0.003 0.000 0.157 411 W C 1.398 177.922 176.519 0.009 0.000 1.039 411 W CA -0.382 56.964 57.345 0.001 0.000 1.759 411 W CB -0.417 29.047 29.460 0.005 0.000 0.514 411 W HN -0.162 nan 8.180 nan 0.000 1.081 412 L N 1.639 122.986 121.223 0.208 0.000 1.971 412 L HA -0.185 4.154 4.340 -0.002 0.000 0.215 412 L C 1.876 178.672 176.870 -0.124 0.000 1.072 412 L CA 2.961 57.822 54.840 0.035 0.000 0.758 412 L CB -1.203 41.015 42.059 0.266 0.000 0.889 412 L HN 0.305 nan 8.230 nan 0.000 0.433 413 C N -1.141 118.098 119.300 -0.102 0.000 2.533 413 C HA 0.068 4.527 4.460 -0.002 0.000 0.272 413 C C 2.783 177.684 174.990 -0.148 0.000 1.371 413 C CA 0.509 59.457 59.018 -0.117 0.000 1.758 413 C CB -1.076 26.618 27.740 -0.078 0.000 1.972 413 C HN 0.795 nan 8.230 nan 0.000 0.522 414 S N 2.544 118.150 115.700 -0.156 0.000 2.288 414 S HA -0.116 4.353 4.470 -0.002 0.000 0.198 414 S C 1.656 176.138 174.600 -0.197 0.000 1.021 414 S CA 1.194 59.312 58.200 -0.136 0.000 0.973 414 S CB -0.811 62.347 63.200 -0.070 0.000 0.946 414 S HN 0.792 nan 8.310 nan 0.000 0.470 415 E N 0.136 120.179 120.200 -0.262 0.000 2.086 415 E HA -0.001 4.348 4.350 -0.002 0.000 0.190 415 E C 1.992 178.233 176.600 -0.599 0.000 0.975 415 E CA 0.465 56.707 56.400 -0.264 0.000 0.813 415 E CB -0.565 29.136 29.700 0.001 0.000 0.768 415 E HN 0.442 nan 8.360 nan 0.000 0.457 416 F N 2.533 121.763 119.950 -1.200 0.000 2.031 416 F HA -0.089 4.437 4.527 -0.002 0.000 0.295 416 F C 2.379 177.726 175.800 -0.755 0.000 1.133 416 F CA 1.956 59.146 58.000 -1.351 0.000 1.188 416 F CB -0.260 37.618 39.000 -1.870 0.000 0.974 416 F HN -0.148 nan 8.300 nan 0.000 0.473 417 K N -0.047 120.000 120.400 -0.589 0.000 2.113 417 K HA -0.228 4.091 4.320 -0.002 0.000 0.208 417 K C 2.100 178.466 176.600 -0.390 0.000 1.047 417 K CA 1.677 57.689 56.287 -0.458 0.000 0.928 417 K CB -0.182 32.184 32.500 -0.224 0.000 0.716 417 K HN 0.171 nan 8.250 nan 0.000 0.446 418 E N 0.324 120.319 120.200 -0.341 0.000 2.085 418 E HA -0.144 4.205 4.350 -0.002 0.000 0.194 418 E C 2.061 178.484 176.600 -0.295 0.000 0.994 418 E CA 1.202 57.445 56.400 -0.261 0.000 0.801 418 E CB -0.211 29.360 29.700 -0.213 0.000 0.743 418 E HN 0.226 nan 8.360 nan 0.000 0.453 419 S N 0.330 115.807 115.700 -0.372 0.000 2.355 419 S HA -0.073 4.396 4.470 -0.002 0.000 0.222 419 S C 1.952 176.329 174.600 -0.371 0.000 1.031 419 S CA 1.012 58.999 58.200 -0.356 0.000 0.993 419 S CB -0.100 62.944 63.200 -0.259 0.000 0.859 419 S HN 0.269 nan 8.310 nan 0.000 0.453 420 M N 1.041 120.366 119.600 -0.457 0.000 2.296 420 M HA -0.013 4.466 4.480 -0.002 0.000 0.265 420 M C 1.692 177.985 176.300 -0.012 0.000 1.064 420 M CA 1.061 56.203 55.300 -0.264 0.000 1.109 420 M CB -0.848 31.520 32.600 -0.386 0.000 1.396 420 M HN 0.354 nan 8.290 nan 0.000 0.430 421 L N -2.082 119.077 121.223 -0.108 0.000 2.611 421 L HA 0.280 4.619 4.340 -0.002 0.000 0.229 421 L C 0.474 177.303 176.870 -0.069 0.000 1.137 421 L CA 0.041 54.856 54.840 -0.043 0.000 0.901 421 L CB -1.125 40.894 42.059 -0.066 0.000 1.098 421 L HN -0.190 nan 8.230 nan 0.000 0.456 422 T N 2.290 116.771 114.554 -0.121 0.000 2.930 422 T HA 0.507 4.856 4.350 -0.002 0.000 0.306 422 T C -0.229 174.398 174.700 -0.122 0.000 1.045 422 T CA 0.388 62.397 62.100 -0.152 0.000 1.134 422 T CB 0.798 69.534 68.868 -0.220 0.000 0.961 422 T HN 0.201 nan 8.240 nan 0.000 0.545 423 L N 2.602 123.744 121.223 -0.134 0.000 2.661 423 L HA 0.501 4.840 4.340 -0.002 0.000 0.263 423 L C 0.494 177.276 176.870 -0.148 0.000 0.956 423 L CA -0.490 54.272 54.840 -0.131 0.000 0.918 423 L CB 1.146 43.124 42.059 -0.136 0.000 1.280 423 L HN 1.029 nan 8.230 nan 0.000 0.416 436 P HA 0.460 nan 4.420 nan 0.000 0.276 436 P C -1.056 176.323 177.300 0.131 0.000 1.230 436 P CA -0.324 62.828 63.100 0.086 0.000 0.776 436 P CB 0.777 32.547 31.700 0.116 0.000 0.888 437 L N 4.760 126.053 121.223 0.116 0.000 2.319 437 L HA 0.434 4.773 4.340 -0.002 0.000 0.281 437 L C -1.592 175.385 176.870 0.177 0.000 1.005 437 L CA -0.758 54.201 54.840 0.199 0.000 0.828 437 L CB 0.314 42.492 42.059 0.197 0.000 1.227 437 L HN 0.219 nan 8.230 nan 0.000 0.415 438 Y N 5.711 126.110 120.300 0.164 0.000 2.335 438 Y HA 0.570 5.120 4.550 -0.001 0.000 0.339 438 Y C -0.342 175.620 175.900 0.103 0.000 0.987 438 Y CA -0.595 57.517 58.100 0.019 0.000 1.140 438 Y CB 1.245 39.556 38.460 -0.248 0.000 1.173 438 Y HN 0.407 nan 8.280 nan 0.000 0.486 439 L N 5.545 126.995 121.223 0.377 0.000 2.296 439 L HA 0.568 4.907 4.340 -0.002 0.000 0.286 439 L C -0.618 176.283 176.870 0.053 0.000 1.023 439 L CA -0.616 54.401 54.840 0.295 0.000 0.812 439 L CB 1.452 43.817 42.059 0.510 0.000 1.223 439 L HN 0.543 nan 8.230 nan 0.000 0.421 440 I N 3.740 124.156 120.570 -0.258 0.000 2.339 440 I HA 0.372 4.541 4.170 -0.002 0.000 0.290 440 I C -1.122 174.628 176.117 -0.613 0.000 0.994 440 I CA -0.522 60.590 61.300 -0.312 0.000 1.191 440 I CB 1.316 39.123 38.000 -0.321 0.000 1.343 440 I HN 0.476 nan 8.210 nan 0.000 0.458 441 Y N 8.135 128.088 120.300 -0.579 0.000 2.390 441 Y HA 0.401 4.950 4.550 -0.001 0.000 0.324 441 Y C -2.747 173.092 175.900 -0.101 0.000 1.151 441 Y CA -2.082 55.658 58.100 -0.599 0.000 1.053 441 Y CB 2.273 40.119 38.460 -1.024 0.000 1.277 441 Y HN 0.372 nan 8.280 nan 0.000 0.432 442 P HA 0.010 nan 4.420 nan 0.000 0.262 442 P C -0.597 176.581 177.300 -0.203 0.000 1.182 442 P CA 0.484 63.344 63.100 -0.401 0.000 0.761 442 P CB 0.716 32.081 31.700 -0.557 0.000 0.795 443 S N 1.813 117.459 115.700 -0.090 0.000 2.624 443 S HA 0.124 4.593 4.470 -0.002 0.000 0.263 443 S C 1.347 175.913 174.600 -0.057 0.000 1.287 443 S CA -0.590 57.504 58.200 -0.177 0.000 0.990 443 S CB 0.220 63.139 63.200 -0.469 0.000 0.950 443 S HN 0.156 nan 8.310 nan 0.000 0.561 444 V N 1.020 120.930 119.914 -0.008 0.000 2.332 444 V HA -0.117 4.002 4.120 -0.002 0.000 0.248 444 V C 2.869 178.940 176.094 -0.038 0.000 1.055 444 V CA 2.364 64.690 62.300 0.043 0.000 1.038 444 V CB -1.236 30.553 31.823 -0.057 0.000 0.651 444 V HN 0.912 nan 8.190 nan 0.000 0.450 445 E N 0.740 120.891 120.200 -0.081 0.000 2.077 445 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 445 E C 1.971 178.496 176.600 -0.124 0.000 0.989 445 E CA 1.688 58.032 56.400 -0.093 0.000 0.800 445 E CB -0.569 29.077 29.700 -0.091 0.000 0.746 445 E HN 0.760 nan 8.360 nan 0.000 0.452 446 N N -0.811 117.814 118.700 -0.126 0.000 2.069 446 N HA -0.158 4.582 4.740 -0.002 0.000 0.191 446 N C 1.804 177.192 175.510 -0.202 0.000 1.031 446 N CA 1.471 54.449 53.050 -0.121 0.000 0.852 446 N CB -0.033 38.408 38.487 -0.077 0.000 1.018 446 N HN -0.018 nan 8.380 nan 0.000 0.423 447 V N 1.280 121.027 119.914 -0.278 0.000 2.307 447 V HA -0.212 3.908 4.120 -0.002 0.000 0.245 447 V C 2.379 178.214 176.094 -0.432 0.000 1.045 447 V CA 1.489 63.523 62.300 -0.443 0.000 1.024 447 V CB -0.560 30.838 31.823 -0.709 0.000 0.651 447 V HN 0.301 nan 8.190 nan 0.000 0.449 448 R N 0.713 120.987 120.500 -0.376 0.000 2.091 448 R HA -0.184 4.155 4.340 -0.002 0.000 0.238 448 R C 2.024 178.059 176.300 -0.441 0.000 1.136 448 R CA 2.105 57.861 56.100 -0.573 0.000 0.959 448 R CB -0.360 29.733 30.300 -0.344 0.000 0.856 448 R HN 0.671 nan 8.270 nan 0.000 0.437 449 T N -1.452 112.931 114.554 -0.286 0.000 3.163 449 T HA 0.130 4.479 4.350 -0.002 0.000 0.252 449 T C 0.631 175.209 174.700 -0.204 0.000 1.056 449 T CA -0.019 61.947 62.100 -0.224 0.000 0.947 449 T CB 0.057 68.832 68.868 -0.154 0.000 1.016 449 T HN 0.256 nan 8.240 nan 0.000 0.554 450 S N 0.810 116.372 115.700 -0.230 0.000 2.617 450 S HA 0.370 4.839 4.470 -0.002 0.000 0.259 450 S C 1.327 175.830 174.600 -0.160 0.000 1.301 450 S CA -0.847 57.242 58.200 -0.185 0.000 0.984 450 S CB 0.391 63.459 63.200 -0.221 0.000 0.954 450 S HN 0.259 nan 8.310 nan 0.000 0.572 451 L N 0.384 121.543 121.223 -0.108 0.000 2.131 451 L HA -0.103 4.236 4.340 -0.002 0.000 0.210 451 L C 2.681 179.592 176.870 0.069 0.000 1.092 451 L CA 1.578 56.389 54.840 -0.049 0.000 0.759 451 L CB -0.586 41.446 42.059 -0.045 0.000 0.903 451 L HN 0.778 nan 8.230 nan 0.000 0.435 452 E N -0.674 119.536 120.200 0.017 0.000 2.318 452 E HA 0.119 4.468 4.350 -0.002 0.000 0.193 452 E C 1.264 177.939 176.600 0.126 0.000 0.998 452 E CA 0.383 56.840 56.400 0.094 0.000 0.859 452 E CB 0.183 29.874 29.700 -0.015 0.000 0.812 452 E HN 0.467 nan 8.360 nan 0.000 0.492 453 G N 0.729 109.491 108.800 -0.063 0.000 2.562 453 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.250 453 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.250 453 G C 0.316 175.055 174.900 -0.269 0.000 1.269 453 G CA 0.204 45.190 45.100 -0.191 0.000 0.919 453 G HN 0.172 nan 8.290 nan 0.000 0.574 454 Y N 1.587 121.789 120.300 -0.164 0.000 2.193 454 Y HA -0.012 4.537 4.550 -0.002 0.000 0.285 454 Y C 0.720 176.198 175.900 -0.703 0.000 1.166 454 Y CA 2.333 60.171 58.100 -0.436 0.000 1.181 454 Y CB -1.594 36.862 38.460 -0.007 0.000 0.976 454 Y HN 0.339 nan 8.280 nan 0.000 0.520 455 P HA -0.124 nan 4.420 nan 0.000 0.226 455 P C 1.251 178.482 177.300 -0.114 0.000 1.146 455 P CA 1.663 64.805 63.100 0.070 0.000 0.773 455 P CB -0.150 31.703 31.700 0.255 0.000 0.772 456 A N 0.110 122.762 122.820 -0.280 0.000 1.972 456 A HA -0.076 4.243 4.320 -0.002 0.000 0.219 456 A C 2.400 179.712 177.584 -0.453 0.000 1.169 456 A CA 1.825 53.665 52.037 -0.328 0.000 0.635 456 A CB -1.785 16.975 19.000 -0.400 0.000 0.810 456 A HN 0.298 nan 8.150 nan 0.000 0.446 457 G N -0.710 107.597 108.800 -0.822 0.000 2.559 457 G HA2 0.088 4.047 3.960 -0.002 0.000 0.216 457 G HA3 0.088 4.047 3.960 -0.002 0.000 0.216 457 G C 1.316 176.338 174.900 0.203 0.000 1.126 457 G CA 1.009 45.572 45.100 -0.896 0.000 0.778 457 G HN 0.679 nan 8.290 nan 0.000 0.543 458 G N 0.083 109.038 108.800 0.257 0.000 2.509 458 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.218 458 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.218 458 G C 1.535 176.709 174.900 0.457 0.000 1.124 458 G CA 1.045 46.524 45.100 0.632 0.000 0.776 458 G HN 0.396 nan 8.290 nan 0.000 0.547 459 S N -0.390 115.434 115.700 0.207 0.000 2.568 459 S HA 0.358 4.827 4.470 -0.002 0.000 0.232 459 S C 0.315 174.990 174.600 0.125 0.000 0.975 459 S CA -0.335 57.959 58.200 0.157 0.000 0.949 459 S CB 0.222 63.475 63.200 0.088 0.000 0.829 459 S HN 0.189 nan 8.310 nan 0.000 0.479 460 L N 2.927 124.227 121.223 0.129 0.000 2.581 460 L HA 0.336 4.675 4.340 -0.002 0.000 0.241 460 L C -2.464 174.564 176.870 0.264 0.000 1.265 460 L CA -1.522 53.446 54.840 0.212 0.000 0.954 460 L CB 1.100 43.240 42.059 0.135 0.000 1.269 460 L HN -0.129 nan 8.230 nan 0.000 0.475 461 P HA -0.043 nan 4.420 nan 0.000 0.220 461 P C -0.672 176.290 177.300 -0.563 0.000 1.778 461 P CA -0.133 62.288 63.100 -1.133 0.000 0.912 461 P CB -0.311 30.650 31.700 -1.232 0.000 1.861 462 Y N 2.338 122.541 120.300 -0.163 0.000 2.404 462 Y HA 0.304 4.852 4.550 -0.002 0.000 0.344 462 Y C 0.500 176.486 175.900 0.143 0.000 0.995 462 Y CA -1.491 56.615 58.100 0.009 0.000 1.201 462 Y CB 0.528 39.068 38.460 0.133 0.000 1.151 462 Y HN 0.064 nan 8.280 nan 0.000 0.517 463 S N 5.222 121.041 115.700 0.198 0.000 2.565 463 S HA 0.251 4.720 4.470 -0.002 0.000 0.290 463 S C 0.980 175.547 174.600 -0.054 0.000 1.150 463 S CA -0.823 57.524 58.200 0.246 0.000 1.058 463 S CB 1.280 64.688 63.200 0.347 0.000 1.032 463 S HN 0.701 nan 8.310 nan 0.000 0.510 464 I N 2.367 122.917 120.570 -0.034 0.000 2.335 464 I HA -0.160 4.009 4.170 -0.002 0.000 0.251 464 I C 2.229 178.303 176.117 -0.073 0.000 1.129 464 I CA 1.768 63.004 61.300 -0.107 0.000 1.402 464 I CB -0.687 37.264 38.000 -0.081 0.000 1.069 464 I HN 0.840 nan 8.210 nan 0.000 0.424 465 Q N -0.530 119.263 119.800 -0.012 0.000 2.124 465 Q HA -0.156 4.183 4.340 -0.002 0.000 0.202 465 Q C 2.166 178.163 176.000 -0.004 0.000 0.977 465 Q CA 2.515 58.320 55.803 0.003 0.000 0.850 465 Q CB -0.689 28.071 28.738 0.038 0.000 0.901 465 Q HN 0.475 nan 8.270 nan 0.000 0.429 466 T N 0.291 114.847 114.554 0.003 0.000 2.809 466 T HA -0.031 4.318 4.350 -0.002 0.000 0.260 466 T C 1.919 176.624 174.700 0.009 0.000 1.039 466 T CA 1.063 63.185 62.100 0.037 0.000 1.141 466 T CB -0.453 68.507 68.868 0.153 0.000 0.869 466 T HN 0.388 nan 8.240 nan 0.000 0.437 467 A N 2.288 125.016 122.820 -0.154 0.000 1.940 467 A HA -0.180 4.139 4.320 -0.002 0.000 0.219 467 A C 2.213 179.779 177.584 -0.030 0.000 1.176 467 A CA 1.904 53.852 52.037 -0.149 0.000 0.631 467 A CB -0.609 18.100 19.000 -0.485 0.000 0.814 467 A HN 0.779 nan 8.150 nan 0.000 0.446 468 E N -0.160 120.013 120.200 -0.045 0.000 2.274 468 E HA -0.131 4.218 4.350 -0.002 0.000 0.194 468 E C 1.550 178.143 176.600 -0.011 0.000 0.996 468 E CA 1.059 57.448 56.400 -0.018 0.000 0.840 468 E CB -0.229 29.459 29.700 -0.020 0.000 0.772 468 E HN 0.563 nan 8.360 nan 0.000 0.491 469 K N 0.509 120.902 120.400 -0.011 0.000 2.432 469 K HA -0.057 4.262 4.320 -0.002 0.000 0.196 469 K C 0.949 177.564 176.600 0.026 0.000 1.038 469 K CA 0.937 57.233 56.287 0.015 0.000 0.986 469 K CB 0.166 32.677 32.500 0.017 0.000 0.782 469 K HN 0.371 nan 8.250 nan 0.000 0.485 470 Q N -1.210 118.534 119.800 -0.092 0.000 2.507 470 Q HA 0.192 4.531 4.340 -0.002 0.000 0.317 470 Q C -0.197 175.377 176.000 -0.711 0.000 0.798 470 Q CA -0.220 55.380 55.803 -0.338 0.000 1.063 470 Q CB -0.151 28.327 28.738 -0.433 0.000 1.410 470 Q HN -0.044 nan 8.270 nan 0.000 0.386 471 N N 1.240 119.710 118.700 -0.383 0.000 2.430 471 N HA -0.116 4.623 4.740 -0.002 0.000 0.186 471 N C 1.186 176.419 175.510 -0.462 0.000 1.032 471 N CA 1.768 54.545 53.050 -0.455 0.000 0.893 471 N CB 0.019 38.458 38.487 -0.080 0.000 0.957 471 N HN 0.712 nan 8.380 nan 0.000 0.442 472 W N 0.647 121.812 121.300 -0.226 0.000 2.363 472 W HA -0.125 4.535 4.660 0.000 0.000 0.296 472 W C 1.649 178.107 176.519 -0.102 0.000 1.212 472 W CA -0.036 57.239 57.345 -0.116 0.000 1.260 472 W CB -1.058 28.381 29.460 -0.035 0.000 1.131 472 W HN -0.034 nan 8.180 nan 0.000 0.530 473 L N 1.999 122.562 121.223 -1.098 0.000 2.079 473 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 473 L C 2.486 179.061 176.870 -0.492 0.000 1.081 473 L CA 2.235 56.519 54.840 -0.927 0.000 0.752 473 L CB -1.183 40.093 42.059 -1.306 0.000 0.896 473 L HN 0.052 nan 8.230 nan 0.000 0.433 474 H N -1.541 117.186 119.070 -0.570 0.000 2.545 474 H HA -0.016 4.539 4.556 -0.001 0.000 0.282 474 H C 2.101 177.220 175.328 -0.348 0.000 1.020 474 H CA 0.657 56.284 56.048 -0.702 0.000 1.243 474 H CB -0.080 29.449 29.762 -0.388 0.000 1.377 474 H HN 0.536 nan 8.280 nan 0.000 0.581 475 S N -0.103 115.536 115.700 -0.103 0.000 2.561 475 S HA -0.111 4.358 4.470 -0.002 0.000 0.225 475 S C 1.134 175.606 174.600 -0.214 0.000 0.977 475 S CA 0.404 58.516 58.200 -0.147 0.000 0.926 475 S CB -0.273 62.828 63.200 -0.164 0.000 0.769 475 S HN 0.428 nan 8.310 nan 0.000 0.533 476 Y N 0.634 120.938 120.300 0.006 0.000 2.482 476 Y HA 0.407 4.955 4.550 -0.002 0.000 0.270 476 Y C 0.654 176.761 175.900 0.345 0.000 1.152 476 Y CA -0.803 57.407 58.100 0.182 0.000 1.292 476 Y CB -0.095 38.528 38.460 0.271 0.000 1.070 476 Y HN 0.230 nan 8.280 nan 0.000 0.528 477 F N 0.028 119.911 119.950 -0.111 0.000 2.399 477 F HA 0.273 4.800 4.527 -0.001 0.000 0.342 477 F C 0.076 175.514 175.800 -0.604 0.000 1.106 477 F CA -0.554 57.236 58.000 -0.350 0.000 1.196 477 F CB 0.599 39.131 39.000 -0.781 0.000 1.163 477 F HN 0.018 nan 8.300 nan 0.000 0.547 478 H N 0.918 119.939 119.070 -0.083 0.000 2.768 478 H HA 0.307 4.862 4.556 -0.002 0.000 0.371 478 H C -0.789 174.672 175.328 0.223 0.000 1.151 478 H CA -1.093 55.013 56.048 0.096 0.000 1.165 478 H CB 1.480 31.310 29.762 0.112 0.000 1.722 478 H HN 0.401 nan 8.280 nan 0.000 0.543 479 K N 0.958 121.602 120.400 0.407 0.000 2.319 479 K HA -0.024 4.295 4.320 -0.002 0.000 0.265 479 K C -0.251 176.436 176.600 0.144 0.000 1.000 479 K CA -0.303 56.152 56.287 0.280 0.000 0.943 479 K CB 1.095 33.685 32.500 0.149 0.000 0.950 479 K HN 0.507 nan 8.250 nan 0.000 0.485 480 W N 2.425 123.671 121.300 -0.090 0.000 2.356 480 W HA 0.131 4.790 4.660 -0.002 0.000 0.311 480 W C -0.733 175.718 176.519 -0.112 0.000 1.328 480 W CA 0.150 57.398 57.345 -0.161 0.000 1.251 480 W CB 1.021 30.352 29.460 -0.214 0.000 1.280 480 W HN 0.417 nan 8.180 nan 0.000 0.524 481 S N 4.629 119.847 115.700 -0.803 0.000 2.619 481 S HA 0.677 5.146 4.470 -0.002 0.000 0.280 481 S C -0.562 173.555 174.600 -0.806 0.000 1.150 481 S CA -0.168 57.653 58.200 -0.632 0.000 0.978 481 S CB 1.284 64.298 63.200 -0.311 0.000 1.041 481 S HN 0.703 nan 8.310 nan 0.000 0.485 482 A N 4.093 126.521 122.820 -0.655 0.000 2.897 482 A HA 0.389 4.708 4.320 -0.002 0.000 0.230 482 A C 0.933 178.335 177.584 -0.305 0.000 0.896 482 A CA -0.302 51.433 52.037 -0.504 0.000 1.114 482 A CB 0.095 18.764 19.000 -0.552 0.000 1.230 482 A HN 0.708 nan 8.150 nan 0.000 0.481 483 E N -0.154 119.897 120.200 -0.249 0.000 2.130 483 E HA -0.190 4.159 4.350 -0.002 0.000 0.196 483 E C 1.919 178.433 176.600 -0.144 0.000 0.998 483 E CA 1.837 58.125 56.400 -0.187 0.000 0.806 483 E CB -0.404 29.219 29.700 -0.129 0.000 0.738 483 E HN 0.621 nan 8.360 nan 0.000 0.459 484 T N 0.570 115.057 114.554 -0.111 0.000 2.803 484 T HA -0.130 4.219 4.350 -0.002 0.000 0.269 484 T C 1.706 176.417 174.700 0.020 0.000 1.052 484 T CA 1.902 63.989 62.100 -0.023 0.000 1.136 484 T CB -0.066 68.795 68.868 -0.011 0.000 0.864 484 T HN 0.232 nan 8.240 nan 0.000 0.467 485 S N -1.024 114.603 115.700 -0.121 0.000 2.593 485 S HA 0.474 4.943 4.470 -0.002 0.000 0.236 485 S C 1.436 175.811 174.600 -0.376 0.000 0.991 485 S CA 0.448 58.545 58.200 -0.171 0.000 0.963 485 S CB 0.079 63.007 63.200 -0.454 0.000 0.865 485 S HN 0.960 nan 8.310 nan 0.000 0.488 486 G N 1.821 110.247 108.800 -0.624 0.000 2.249 486 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.273 486 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.273 486 G C 0.365 174.941 174.900 -0.540 0.000 1.036 486 G CA 0.311 44.740 45.100 -1.118 0.000 0.824 486 G HN 0.572 nan 8.290 nan 0.000 0.504 487 R N -0.573 119.753 120.500 -0.290 0.000 2.616 487 R HA 0.262 4.601 4.340 -0.002 0.000 0.427 487 R C 1.943 178.299 176.300 0.093 0.000 1.030 487 R CA 0.439 56.494 56.100 -0.075 0.000 1.133 487 R CB 0.272 30.579 30.300 0.012 0.000 1.444 487 R HN 0.244 nan 8.270 nan 0.000 0.578 488 S N 0.977 116.638 115.700 -0.065 0.000 2.442 488 S HA -0.070 4.399 4.470 -0.002 0.000 0.236 488 S C 1.237 175.918 174.600 0.135 0.000 1.007 488 S CA 0.970 59.149 58.200 -0.035 0.000 0.965 488 S CB -0.042 63.070 63.200 -0.146 0.000 0.773 488 S HN 0.375 nan 8.310 nan 0.000 0.504 489 N N 1.108 119.832 118.700 0.040 0.000 2.280 489 N HA 0.237 4.976 4.740 -0.002 0.000 0.192 489 N C -0.076 175.417 175.510 -0.029 0.000 1.109 489 N CA 0.122 53.166 53.050 -0.010 0.000 0.855 489 N CB 0.349 38.800 38.487 -0.060 0.000 0.974 489 N HN 0.290 nan 8.380 nan 0.000 0.482 490 A N 1.685 124.519 122.820 0.024 0.000 2.444 490 A HA 0.398 4.717 4.320 -0.002 0.000 0.332 490 A C 0.473 177.947 177.584 -0.183 0.000 1.430 490 A CA -0.515 51.488 52.037 -0.057 0.000 0.975 490 A CB 0.147 19.130 19.000 -0.029 0.000 1.147 490 A HN -0.034 nan 8.150 nan 0.000 0.524 491 M N 3.904 123.315 119.600 -0.314 0.000 2.250 491 M HA 0.147 4.626 4.480 -0.002 0.000 0.337 491 M C -2.184 173.709 176.300 -0.678 0.000 1.161 491 M CA -2.161 52.794 55.300 -0.574 0.000 1.088 491 M CB -0.243 32.075 32.600 -0.470 0.000 1.639 491 M HN 0.374 nan 8.290 nan 0.000 0.447 492 P HA 0.047 nan 4.420 nan 0.000 0.276 492 P C -0.087 176.956 177.300 -0.429 0.000 1.243 492 P CA 0.339 62.880 63.100 -0.932 0.000 0.768 492 P CB 0.518 31.347 31.700 -1.452 0.000 0.856 493 H N 3.216 122.091 119.070 -0.326 0.000 2.986 493 H HA 0.286 4.842 4.556 -0.001 0.000 0.267 493 H C 0.666 175.938 175.328 -0.093 0.000 1.072 493 H CA -0.500 55.438 56.048 -0.183 0.000 1.202 493 H CB 0.663 30.327 29.762 -0.164 0.000 1.535 493 H HN 0.349 nan 8.280 nan 0.000 0.522 494 I N 2.401 122.939 120.570 -0.053 0.000 2.892 494 I HA -0.021 4.148 4.170 -0.002 0.000 0.287 494 I C -0.709 175.430 176.117 0.037 0.000 1.205 494 I CA 0.227 61.563 61.300 0.060 0.000 1.409 494 I CB 0.344 38.459 38.000 0.191 0.000 1.367 494 I HN 0.057 nan 8.210 nan 0.000 0.597 495 K N 4.697 125.182 120.400 0.143 0.000 2.397 495 K HA 0.539 4.858 4.320 -0.002 0.000 0.253 495 K C -1.043 175.694 176.600 0.229 0.000 0.932 495 K CA -0.638 55.747 56.287 0.164 0.000 0.795 495 K CB 2.126 34.792 32.500 0.277 0.000 1.159 495 K HN 0.650 nan 8.250 nan 0.000 0.424 496 T N -1.165 113.413 114.554 0.041 0.000 2.900 496 T HA 0.696 5.045 4.350 -0.002 0.000 0.303 496 T C -1.204 173.310 174.700 -0.310 0.000 1.142 496 T CA -0.866 61.234 62.100 -0.000 0.000 1.007 496 T CB 0.678 69.602 68.868 0.094 0.000 1.156 496 T HN 0.400 nan 8.240 nan 0.000 0.490 497 Y N 1.190 121.459 120.300 -0.051 0.000 2.492 497 Y HA 0.757 5.306 4.550 -0.002 0.000 0.346 497 Y C 0.015 175.799 175.900 -0.194 0.000 0.997 497 Y CA -1.252 56.884 58.100 0.060 0.000 1.025 497 Y CB 2.456 41.096 38.460 0.300 0.000 1.263 497 Y HN 1.094 nan 8.280 nan 0.000 0.454 498 M N 0.877 120.320 119.600 -0.261 0.000 2.949 498 M HA 0.748 5.227 4.480 -0.002 0.000 0.270 498 M C -1.879 173.897 176.300 -0.874 0.000 1.221 498 M CA -0.994 53.867 55.300 -0.731 0.000 0.818 498 M CB 2.675 35.110 32.600 -0.275 0.000 1.635 498 M HN 0.465 nan 8.290 nan 0.000 0.492 499 R N 1.107 121.028 120.500 -0.963 0.000 2.639 499 R HA 0.599 4.938 4.340 -0.002 0.000 0.273 499 R C -2.995 173.167 176.300 -0.230 0.000 1.732 499 R CA -1.292 54.424 56.100 -0.639 0.000 1.586 499 R CB 0.950 30.688 30.300 -0.937 0.000 1.263 499 R HN 0.402 nan 8.270 nan 0.000 0.615 500 P HA 0.185 nan 4.420 nan 0.000 0.277 500 P C -0.497 176.415 177.300 -0.647 0.000 1.240 500 P CA -0.396 62.496 63.100 -0.345 0.000 0.798 500 P CB 1.197 32.670 31.700 -0.378 0.000 0.979 501 S N 1.946 116.959 115.700 -1.145 0.000 2.596 501 S HA 0.137 4.606 4.470 -0.002 0.000 0.260 501 S C -1.668 172.186 174.600 -1.243 0.000 1.336 501 S CA -0.619 56.404 58.200 -1.961 0.000 0.993 501 S CB -0.851 61.361 63.200 -1.646 0.000 0.923 501 S HN 0.291 nan 8.310 nan 0.000 0.567 502 P HA -0.069 nan 4.420 nan 0.000 0.220 502 P C 0.604 177.616 177.300 -0.479 0.000 1.148 502 P CA 1.318 64.051 63.100 -0.612 0.000 0.803 502 P CB -0.160 31.330 31.700 -0.350 0.000 0.782 503 D N -2.086 118.070 120.400 -0.405 0.000 2.340 503 D HA -0.018 4.621 4.640 -0.002 0.000 0.217 503 D C 0.269 176.557 176.300 -0.020 0.000 1.081 503 D CA -0.668 53.250 54.000 -0.137 0.000 0.842 503 D CB -1.065 39.673 40.800 -0.103 0.000 0.934 503 D HN 0.107 nan 8.370 nan 0.000 0.511 504 F N 0.253 120.033 119.950 -0.283 0.000 3.006 504 F HA -0.311 4.215 4.527 -0.002 0.000 0.289 504 F C 1.793 177.470 175.800 -0.204 0.000 0.772 504 F CA 0.850 58.697 58.000 -0.254 0.000 1.162 504 F CB -2.422 36.444 39.000 -0.224 0.000 1.382 504 F HN 0.213 nan 8.300 nan 0.000 0.406 505 S N -0.751 114.885 115.700 -0.107 0.000 2.470 505 S HA 0.067 4.537 4.470 -0.002 0.000 0.225 505 S C 0.678 175.230 174.600 -0.080 0.000 1.006 505 S CA 0.695 58.850 58.200 -0.075 0.000 0.934 505 S CB 0.305 63.458 63.200 -0.079 0.000 0.778 505 S HN 0.616 nan 8.310 nan 0.000 0.517 506 K N 0.598 120.903 120.400 -0.157 0.000 2.469 506 K HA 0.698 5.017 4.320 -0.002 0.000 0.268 506 K C -1.220 175.317 176.600 -0.104 0.000 1.027 506 K CA -1.254 54.987 56.287 -0.076 0.000 0.893 506 K CB 1.416 33.907 32.500 -0.015 0.000 1.460 506 K HN 0.315 nan 8.250 nan 0.000 0.449 507 I N -2.929 117.666 120.570 0.042 0.000 2.730 507 I HA 0.571 4.740 4.170 -0.002 0.000 0.298 507 I C 0.326 176.525 176.117 0.137 0.000 1.089 507 I CA -1.054 60.282 61.300 0.060 0.000 1.041 507 I CB 2.382 40.371 38.000 -0.019 0.000 1.235 507 I HN 0.781 nan 8.210 nan 0.000 0.423 508 A N 4.722 127.616 122.820 0.124 0.000 2.072 508 A HA 0.261 4.580 4.320 -0.002 0.000 0.216 508 A C 0.301 177.949 177.584 0.105 0.000 1.156 508 A CA 0.693 52.743 52.037 0.022 0.000 0.701 508 A CB -0.054 18.910 19.000 -0.059 0.000 0.816 508 A HN 0.920 nan 8.150 nan 0.000 0.458 509 W N -4.716 116.615 121.300 0.053 0.000 2.986 509 W HA 0.569 5.227 4.660 -0.002 0.000 0.345 509 W C -2.320 174.299 176.519 0.167 0.000 1.191 509 W CA -1.601 55.816 57.345 0.119 0.000 1.170 509 W CB 0.091 29.589 29.460 0.063 0.000 1.438 509 W HN 0.006 nan 8.180 nan 0.000 0.567 510 F N 2.430 122.615 119.950 0.391 0.000 2.608 510 F HA 0.709 5.235 4.527 -0.001 0.000 0.309 510 F C -1.890 174.206 175.800 0.493 0.000 1.103 510 F CA -1.017 57.064 58.000 0.135 0.000 0.954 510 F CB 1.958 40.504 39.000 -0.756 0.000 1.267 510 F HN 0.321 nan 8.300 nan 0.000 0.444 511 L N 7.007 128.234 121.223 0.007 0.000 2.409 511 L HA 0.771 5.110 4.340 -0.002 0.000 0.272 511 L C -1.954 174.987 176.870 0.118 0.000 0.980 511 L CA -0.757 54.224 54.840 0.235 0.000 0.826 511 L CB 1.675 43.948 42.059 0.357 0.000 1.268 511 L HN 0.502 nan 8.230 nan 0.000 0.407 512 V N 5.242 125.391 119.914 0.391 0.000 2.513 512 V HA 0.899 5.018 4.120 -0.002 0.000 0.299 512 V C -0.420 175.895 176.094 0.367 0.000 1.035 512 V CA 0.569 63.144 62.300 0.459 0.000 0.889 512 V CB 1.775 34.040 31.823 0.737 0.000 0.988 512 V HN 1.069 nan 8.190 nan 0.000 0.440 513 T N 2.364 117.120 114.554 0.337 0.000 2.739 513 T HA 0.307 4.656 4.350 -0.002 0.000 0.303 513 T C 0.721 175.525 174.700 0.174 0.000 1.389 513 T CA 0.227 62.458 62.100 0.218 0.000 1.001 513 T CB 1.553 70.530 68.868 0.182 0.000 1.436 513 T HN 1.064 nan 8.240 nan 0.000 0.500 514 S N 0.701 116.440 115.700 0.066 0.000 2.528 514 S HA 0.408 4.877 4.470 -0.002 0.000 0.219 514 S C 1.070 175.748 174.600 0.131 0.000 0.985 514 S CA 0.300 58.528 58.200 0.046 0.000 0.914 514 S CB -0.293 62.856 63.200 -0.086 0.000 0.776 514 S HN 1.099 nan 8.310 nan 0.000 0.526 515 A N 2.893 125.715 122.820 0.004 0.000 2.476 515 A HA 0.349 4.668 4.320 -0.002 0.000 0.275 515 A C 0.492 178.165 177.584 0.148 0.000 1.133 515 A CA -0.497 51.432 52.037 -0.181 0.000 0.797 515 A CB -0.169 18.283 19.000 -0.914 0.000 1.081 515 A HN 0.470 nan 8.150 nan 0.000 0.510 516 N N 0.739 119.477 118.700 0.063 0.000 2.322 516 N HA 0.150 4.889 4.740 -0.002 0.000 0.270 516 N C -0.286 175.316 175.510 0.153 0.000 1.286 516 N CA -0.392 52.746 53.050 0.148 0.000 0.948 516 N CB 0.378 38.838 38.487 -0.045 0.000 1.164 516 N HN 0.552 nan 8.380 nan 0.000 0.551 517 L N 1.185 122.277 121.223 -0.218 0.000 2.387 517 L HA 0.182 4.521 4.340 -0.002 0.000 0.267 517 L C -0.348 176.306 176.870 -0.360 0.000 1.197 517 L CA 0.201 54.790 54.840 -0.419 0.000 1.070 517 L CB -1.053 40.228 42.059 -1.297 0.000 1.349 517 L HN 0.524 nan 8.230 nan 0.000 0.422 518 S N 0.925 116.509 115.700 -0.194 0.000 2.579 518 S HA 0.491 4.960 4.470 -0.002 0.000 0.272 518 S C 0.592 174.936 174.600 -0.428 0.000 1.141 518 S CA -0.928 57.052 58.200 -0.367 0.000 0.843 518 S CB 1.607 64.636 63.200 -0.285 0.000 1.122 518 S HN 0.346 nan 8.310 nan 0.000 0.468 519 K N 0.779 120.763 120.400 -0.694 0.000 2.097 519 K HA 0.103 4.422 4.320 -0.002 0.000 0.205 519 K C 2.326 178.810 176.600 -0.194 0.000 1.050 519 K CA 1.357 57.286 56.287 -0.596 0.000 0.938 519 K CB -0.627 31.448 32.500 -0.708 0.000 0.718 519 K HN 0.714 nan 8.250 nan 0.000 0.442 520 A N 1.242 123.938 122.820 -0.207 0.000 1.917 520 A HA -0.233 4.086 4.320 -0.002 0.000 0.219 520 A C 2.308 179.828 177.584 -0.107 0.000 1.182 520 A CA 2.261 54.221 52.037 -0.129 0.000 0.633 520 A CB -0.780 18.140 19.000 -0.133 0.000 0.819 520 A HN 0.361 nan 8.150 nan 0.000 0.448 521 A N -2.767 119.968 122.820 -0.141 0.000 1.935 521 A HA 0.079 4.398 4.320 -0.002 0.000 0.214 521 A C 1.883 179.352 177.584 -0.192 0.000 1.178 521 A CA 0.980 52.880 52.037 -0.228 0.000 0.640 521 A CB -0.529 18.254 19.000 -0.362 0.000 0.825 521 A HN 0.720 nan 8.150 nan 0.000 0.447 522 W N -1.011 120.362 121.300 0.122 0.000 2.872 522 W HA 0.411 5.070 4.660 -0.002 0.000 0.266 522 W C 1.013 177.803 176.519 0.451 0.000 1.276 522 W CA 1.010 58.551 57.345 0.327 0.000 1.471 522 W CB 0.514 30.281 29.460 0.512 0.000 1.071 522 W HN 0.608 nan 8.180 nan 0.000 0.619 523 G N 0.694 109.826 108.800 0.554 0.000 2.674 523 G HA2 0.337 4.296 3.960 -0.002 0.000 0.686 523 G HA3 0.337 4.296 3.960 -0.002 0.000 0.686 523 G C -1.371 173.890 174.900 0.602 0.000 1.195 523 G CA -0.734 44.640 45.100 0.458 0.000 0.776 523 G HN 0.522 nan 8.290 nan 0.000 0.654 524 A N 1.563 124.601 122.820 0.364 0.000 2.398 524 A HA 0.827 5.146 4.320 -0.002 0.000 0.301 524 A C -0.057 177.678 177.584 0.251 0.000 1.041 524 A CA -0.622 51.648 52.037 0.388 0.000 0.711 524 A CB 1.331 20.400 19.000 0.116 0.000 1.240 524 A HN 1.417 nan 8.150 nan 0.000 0.420 525 L N 2.135 123.531 121.223 0.288 0.000 2.410 525 L HA 0.290 4.629 4.340 -0.002 0.000 0.273 525 L C 0.554 177.483 176.870 0.099 0.000 1.152 525 L CA 0.404 55.337 54.840 0.154 0.000 0.855 525 L CB 0.653 42.821 42.059 0.181 0.000 1.129 525 L HN 0.801 nan 8.230 nan 0.000 0.463 526 E N 2.466 122.694 120.200 0.047 0.000 2.355 526 E HA 0.332 4.682 4.350 -0.002 0.000 0.261 526 E C -0.781 175.830 176.600 0.017 0.000 0.943 526 E CA -1.092 55.324 56.400 0.027 0.000 0.806 526 E CB 1.412 31.115 29.700 0.005 0.000 1.286 526 E HN 0.276 nan 8.360 nan 0.000 0.424 527 K N 1.893 122.299 120.400 0.011 0.000 3.689 527 K HA -0.263 4.056 4.320 -0.002 0.000 0.276 527 K C -0.478 176.130 176.600 0.014 0.000 0.932 527 K CA 0.422 56.713 56.287 0.007 0.000 0.758 527 K CB -1.239 31.260 32.500 -0.002 0.000 1.500 527 K HN 0.648 nan 8.250 nan 0.000 0.448 528 N N -0.498 118.214 118.700 0.021 0.000 2.696 528 N HA -0.227 4.512 4.740 -0.002 0.000 0.249 528 N C 0.544 176.075 175.510 0.034 0.000 1.090 528 N CA 2.241 55.306 53.050 0.026 0.000 0.716 528 N CB -1.032 37.466 38.487 0.019 0.000 1.020 528 N HN 0.972 nan 8.380 nan 0.000 0.548 529 G N -2.700 106.124 108.800 0.041 0.000 2.137 529 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.237 529 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.237 529 G C 0.706 175.625 174.900 0.031 0.000 1.002 529 G CA 1.213 46.346 45.100 0.054 0.000 0.702 529 G HN 1.060 nan 8.290 nan 0.000 0.515 530 T N -3.575 110.985 114.554 0.010 0.000 3.023 530 T HA 0.494 4.843 4.350 -0.002 0.000 0.253 530 T C 0.607 175.292 174.700 -0.026 0.000 1.038 530 T CA 0.862 62.961 62.100 -0.002 0.000 0.962 530 T CB 0.777 69.648 68.868 0.005 0.000 1.018 530 T HN 0.513 nan 8.240 nan 0.000 0.521 531 Q N 0.689 120.468 119.800 -0.035 0.000 2.323 531 Q HA 0.616 4.956 4.340 -0.002 0.000 0.271 531 Q C -2.049 173.915 176.000 -0.059 0.000 1.048 531 Q CA -1.039 54.739 55.803 -0.043 0.000 0.792 531 Q CB 1.944 30.661 28.738 -0.035 0.000 1.280 531 Q HN 0.278 nan 8.270 nan 0.000 0.441 532 L N 4.343 125.529 121.223 -0.062 0.000 2.272 532 L HA 0.469 4.808 4.340 -0.002 0.000 0.289 532 L C -1.157 175.759 176.870 0.077 0.000 1.032 532 L CA -0.038 54.779 54.840 -0.037 0.000 0.810 532 L CB 1.367 43.330 42.059 -0.160 0.000 1.205 532 L HN 0.704 nan 8.230 nan 0.000 0.422 533 M N 6.887 126.524 119.600 0.062 0.000 2.088 533 M HA 0.439 4.918 4.480 -0.002 0.000 0.346 533 M C -1.329 175.016 176.300 0.075 0.000 1.111 533 M CA -0.271 55.046 55.300 0.028 0.000 1.017 533 M CB 0.725 33.319 32.600 -0.010 0.000 1.568 533 M HN 0.545 nan 8.290 nan 0.000 0.445 534 I N 4.778 125.395 120.570 0.078 0.000 2.474 534 I HA 0.363 4.532 4.170 -0.002 0.000 0.294 534 I C 0.944 177.035 176.117 -0.044 0.000 1.005 534 I CA -0.432 60.903 61.300 0.059 0.000 1.113 534 I CB 2.107 40.181 38.000 0.124 0.000 1.289 534 I HN 0.697 nan 8.210 nan 0.000 0.436 535 R N 1.857 122.320 120.500 -0.061 0.000 2.237 535 R HA 0.250 4.589 4.340 -0.002 0.000 0.195 535 R C 0.014 176.245 176.300 -0.116 0.000 0.956 535 R CA 0.326 56.381 56.100 -0.074 0.000 1.029 535 R CB 0.436 30.719 30.300 -0.028 0.000 0.972 535 R HN 0.547 nan 8.270 nan 0.000 0.493 536 S N -0.881 114.728 115.700 -0.152 0.000 2.632 536 S HA 0.428 4.897 4.470 -0.002 0.000 0.289 536 S C -1.333 173.127 174.600 -0.232 0.000 1.115 536 S CA -0.727 57.393 58.200 -0.134 0.000 0.889 536 S CB 1.236 64.386 63.200 -0.083 0.000 1.116 536 S HN 0.018 nan 8.310 nan 0.000 0.486 537 Y N 1.552 121.804 120.300 -0.081 0.000 2.316 537 Y HA 0.510 5.059 4.550 -0.001 0.000 0.331 537 Y C 0.869 176.728 175.900 -0.069 0.000 1.083 537 Y CA -0.122 57.933 58.100 -0.075 0.000 1.206 537 Y CB 0.687 39.091 38.460 -0.093 0.000 1.195 537 Y HN 0.426 nan 8.280 nan 0.000 0.497 538 E N 2.758 123.008 120.200 0.083 0.000 2.390 538 E HA 0.588 4.937 4.350 -0.002 0.000 0.277 538 E C -1.837 174.704 176.600 -0.099 0.000 0.939 538 E CA -0.980 55.397 56.400 -0.038 0.000 0.769 538 E CB 3.232 32.829 29.700 -0.171 0.000 1.251 538 E HN 0.429 nan 8.360 nan 0.000 0.450 539 L N 0.271 121.405 121.223 -0.147 0.000 2.526 539 L HA 0.724 5.063 4.340 -0.002 0.000 0.263 539 L C -0.770 176.039 176.870 -0.102 0.000 0.943 539 L CA -0.019 54.690 54.840 -0.218 0.000 0.859 539 L CB 2.103 43.942 42.059 -0.366 0.000 1.313 539 L HN 0.652 nan 8.230 nan 0.000 0.406 540 G N 2.153 110.906 108.800 -0.078 0.000 2.695 540 G HA2 0.671 4.630 3.960 -0.002 0.000 0.290 540 G HA3 0.671 4.630 3.960 -0.002 0.000 0.290 540 G C -1.689 173.195 174.900 -0.027 0.000 1.410 540 G CA -0.180 44.929 45.100 0.015 0.000 0.844 540 G HN 0.949 nan 8.290 nan 0.000 0.478 541 V N -1.447 118.442 119.914 -0.043 0.000 2.555 541 V HA 0.846 4.965 4.120 -0.002 0.000 0.302 541 V C -0.815 175.110 176.094 -0.282 0.000 1.038 541 V CA -1.148 60.985 62.300 -0.278 0.000 0.887 541 V CB 1.392 32.804 31.823 -0.686 0.000 0.991 541 V HN 0.814 nan 8.190 nan 0.000 0.434 542 L N 5.307 126.383 121.223 -0.246 0.000 2.305 542 L HA 0.712 5.051 4.340 -0.002 0.000 0.284 542 L C -0.975 175.855 176.870 -0.065 0.000 1.013 542 L CA -0.216 54.588 54.840 -0.061 0.000 0.819 542 L CB 1.074 43.125 42.059 -0.014 0.000 1.227 542 L HN 0.632 nan 8.230 nan 0.000 0.417 543 F N 6.195 126.346 119.950 0.334 0.000 2.404 543 F HA 0.478 5.004 4.527 -0.002 0.000 0.358 543 F C -0.118 176.026 175.800 0.574 0.000 1.120 543 F CA -0.322 57.951 58.000 0.456 0.000 1.144 543 F CB 0.717 39.973 39.000 0.427 0.000 1.133 543 F HN 0.234 nan 8.300 nan 0.000 0.495 544 L N 6.055 127.676 121.223 0.664 0.000 2.333 544 L HA 0.357 4.696 4.340 -0.002 0.000 0.280 544 L C -1.711 175.408 176.870 0.416 0.000 1.004 544 L CA -1.905 53.195 54.840 0.435 0.000 0.820 544 L CB 2.383 44.596 42.059 0.256 0.000 1.247 544 L HN 0.305 nan 8.230 nan 0.000 0.416 545 P HA -0.174 nan 4.420 nan 0.000 0.218 545 P C 1.567 178.914 177.300 0.079 0.000 1.148 545 P CA 1.141 64.086 63.100 -0.258 0.000 0.822 545 P CB 0.242 31.515 31.700 -0.712 0.000 0.784 546 S N -0.156 115.591 115.700 0.077 0.000 2.400 546 S HA -0.156 4.313 4.470 -0.002 0.000 0.232 546 S C 2.058 176.746 174.600 0.146 0.000 1.025 546 S CA 1.206 59.467 58.200 0.101 0.000 0.993 546 S CB -1.488 61.773 63.200 0.100 0.000 0.808 546 S HN 0.138 nan 8.310 nan 0.000 0.478 547 A N 0.848 123.795 122.820 0.213 0.000 2.172 547 A HA 0.324 4.643 4.320 -0.002 0.000 0.216 547 A C 2.003 179.682 177.584 0.159 0.000 1.154 547 A CA 0.854 52.994 52.037 0.172 0.000 0.701 547 A CB -0.492 18.622 19.000 0.190 0.000 0.789 547 A HN 0.601 nan 8.150 nan 0.000 0.465 548 L N -2.329 119.021 121.223 0.212 0.000 2.766 548 L HA 0.286 4.625 4.340 -0.002 0.000 0.242 548 L C 1.417 178.367 176.870 0.134 0.000 1.136 548 L CA 0.542 55.492 54.840 0.182 0.000 0.933 548 L CB 0.385 42.616 42.059 0.287 0.000 1.241 548 L HN 0.525 nan 8.230 nan 0.000 0.522 549 G N 0.862 109.731 108.800 0.116 0.000 2.131 549 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.223 549 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.223 549 G C -0.066 174.879 174.900 0.075 0.000 0.990 549 G CA -0.052 45.096 45.100 0.080 0.000 0.671 549 G HN 0.195 nan 8.290 nan 0.000 0.521 550 L N -0.817 120.457 121.223 0.084 0.000 2.298 550 L HA 0.685 5.024 4.340 -0.002 0.000 0.268 550 L C 0.657 177.517 176.870 -0.017 0.000 1.010 550 L CA -1.139 53.731 54.840 0.050 0.000 0.812 550 L CB 0.947 43.065 42.059 0.097 0.000 1.331 550 L HN -0.131 nan 8.230 nan 0.000 0.450 551 D N -0.852 119.527 120.400 -0.036 0.000 2.388 551 D HA 0.094 4.733 4.640 -0.002 0.000 0.208 551 D C 0.178 176.405 176.300 -0.121 0.000 1.035 551 D CA 0.617 54.578 54.000 -0.066 0.000 0.875 551 D CB 0.859 41.640 40.800 -0.032 0.000 0.984 551 D HN 0.533 nan 8.370 nan 0.000 0.508 552 S N -0.973 114.641 115.700 -0.144 0.000 2.595 552 S HA 0.537 5.006 4.470 -0.002 0.000 0.270 552 S C -1.329 173.175 174.600 -0.161 0.000 1.145 552 S CA -0.990 57.105 58.200 -0.176 0.000 0.825 552 S CB 0.797 64.035 63.200 0.064 0.000 1.107 552 S HN -0.058 nan 8.310 nan 0.000 0.461 553 F N 1.355 121.389 119.950 0.140 0.000 2.443 553 F HA 0.575 5.101 4.527 -0.002 0.000 0.335 553 F C 0.587 176.432 175.800 0.075 0.000 1.104 553 F CA -0.967 57.114 58.000 0.135 0.000 1.013 553 F CB 1.705 40.773 39.000 0.114 0.000 1.136 553 F HN 0.681 nan 8.300 nan 0.000 0.470 554 K N 2.203 122.763 120.400 0.265 0.000 2.270 554 K HA 0.355 4.674 4.320 -0.002 0.000 0.276 554 K C -0.845 175.814 176.600 0.098 0.000 1.023 554 K CA -0.417 55.949 56.287 0.132 0.000 0.955 554 K CB 0.930 33.487 32.500 0.094 0.000 0.975 554 K HN 0.484 nan 8.250 nan 0.000 0.471 555 V N 5.184 125.120 119.914 0.037 0.000 2.508 555 V HA 0.040 4.159 4.120 -0.002 0.000 0.281 555 V C 0.519 176.594 176.094 -0.031 0.000 1.041 555 V CA -0.252 62.046 62.300 -0.003 0.000 1.016 555 V CB 0.926 32.738 31.823 -0.019 0.000 0.984 555 V HN 0.741 nan 8.190 nan 0.000 0.478 556 K N 3.938 124.292 120.400 -0.078 0.000 2.402 556 K HA 0.203 4.522 4.320 -0.002 0.000 0.285 556 K C 1.204 177.762 176.600 -0.070 0.000 1.054 556 K CA 0.511 56.738 56.287 -0.101 0.000 1.001 556 K CB 1.029 33.408 32.500 -0.200 0.000 0.946 556 K HN 0.881 nan 8.250 nan 0.000 0.473 557 Q N 2.828 122.599 119.800 -0.047 0.000 2.311 557 Q HA -0.031 4.308 4.340 -0.002 0.000 0.203 557 Q C 0.888 176.878 176.000 -0.016 0.000 0.954 557 Q CA 1.788 57.571 55.803 -0.033 0.000 0.885 557 Q CB -0.254 28.468 28.738 -0.028 0.000 0.963 557 Q HN 0.649 nan 8.270 nan 0.000 0.471 558 K N 0.019 120.412 120.400 -0.011 0.000 2.559 558 K HA 0.634 4.953 4.320 -0.002 0.000 0.249 558 K C -0.621 176.006 176.600 0.044 0.000 0.958 558 K CA -0.871 55.434 56.287 0.031 0.000 0.901 558 K CB 0.236 32.750 32.500 0.025 0.000 1.124 558 K HN 0.405 nan 8.250 nan 0.000 0.437 569 T N -1.807 112.875 114.554 0.213 0.000 2.824 569 T HA 0.668 5.017 4.350 -0.002 0.000 0.282 569 T C -0.702 173.976 174.700 -0.037 0.000 0.993 569 T CA -0.521 61.653 62.100 0.122 0.000 0.967 569 T CB 1.136 70.023 68.868 0.032 0.000 0.960 569 T HN 0.641 nan 8.240 nan 0.000 0.441 570 F N 5.927 125.645 119.950 -0.386 0.000 2.427 570 F HA 0.457 4.983 4.527 -0.001 0.000 0.352 570 F C -1.857 173.559 175.800 -0.640 0.000 1.100 570 F CA -2.433 55.030 58.000 -0.895 0.000 1.191 570 F CB 1.501 39.845 39.000 -1.092 0.000 1.128 570 F HN 0.409 nan 8.300 nan 0.000 0.533 571 P HA 0.036 nan 4.420 nan 0.000 0.244 571 P C -0.611 176.531 177.300 -0.262 0.000 1.769 571 P CA 0.108 62.787 63.100 -0.702 0.000 1.102 571 P CB 0.154 31.250 31.700 -1.007 0.000 1.937 572 V N 6.483 126.325 119.914 -0.121 0.000 2.450 572 V HA 0.004 4.123 4.120 -0.002 0.000 0.281 572 V C -0.687 175.394 176.094 -0.023 0.000 1.019 572 V CA -0.472 61.740 62.300 -0.148 0.000 1.062 572 V CB 0.479 32.175 31.823 -0.213 0.000 0.979 572 V HN 0.386 nan 8.190 nan 0.000 0.477 573 P HA 0.044 nan 4.420 nan 0.000 0.245 573 P C -0.318 176.879 177.300 -0.171 0.000 1.206 573 P CA 0.691 63.731 63.100 -0.101 0.000 0.781 573 P CB 0.112 31.857 31.700 0.074 0.000 0.994 574 Y N -2.315 117.928 120.300 -0.095 0.000 2.662 574 Y HA 0.663 5.212 4.550 -0.001 0.000 0.335 574 Y C -0.066 175.679 175.900 -0.259 0.000 1.066 574 Y CA -1.912 55.973 58.100 -0.357 0.000 1.116 574 Y CB -0.110 37.970 38.460 -0.633 0.000 1.308 574 Y HN -0.375 nan 8.280 nan 0.000 0.502 575 D N 1.299 121.626 120.400 -0.122 0.000 2.341 575 D HA 0.416 5.055 4.640 -0.002 0.000 0.245 575 D C -0.681 175.540 176.300 -0.131 0.000 1.106 575 D CA 0.197 54.112 54.000 -0.142 0.000 0.905 575 D CB 1.423 42.113 40.800 -0.184 0.000 1.202 575 D HN 0.491 nan 8.370 nan 0.000 0.426 576 L N 2.161 123.271 121.223 -0.189 0.000 2.341 576 L HA 0.443 4.782 4.340 -0.002 0.000 0.267 576 L C -1.978 174.671 176.870 -0.369 0.000 1.009 576 L CA -1.693 52.938 54.840 -0.347 0.000 0.819 576 L CB 1.756 43.644 42.059 -0.285 0.000 1.323 576 L HN 0.236 nan 8.230 nan 0.000 0.425 577 P HA 0.358 nan 4.420 nan 0.000 0.276 577 P C -2.748 174.192 177.300 -0.600 0.000 1.261 577 P CA -1.501 60.935 63.100 -1.108 0.000 0.800 577 P CB -0.306 30.689 31.700 -1.175 0.000 1.066 578 P HA 0.193 nan 4.420 nan 0.000 0.271 578 P C -0.362 176.973 177.300 0.058 0.000 1.216 578 P CA 0.019 62.980 63.100 -0.231 0.000 0.776 578 P CB 0.381 31.903 31.700 -0.296 0.000 0.881 579 E N 2.677 122.956 120.200 0.131 0.000 2.200 579 E HA 0.233 4.582 4.350 -0.002 0.000 0.283 579 E C -0.552 176.213 176.600 0.274 0.000 1.015 579 E CA -0.883 55.629 56.400 0.186 0.000 0.819 579 E CB 0.391 30.132 29.700 0.068 0.000 1.081 579 E HN 0.217 nan 8.360 nan 0.000 0.397 580 L N 5.250 126.579 121.223 0.177 0.000 2.506 580 L HA 0.017 4.356 4.340 -0.002 0.000 0.281 580 L C -0.640 176.284 176.870 0.090 0.000 1.228 580 L CA 0.236 54.989 54.840 -0.144 0.000 0.850 580 L CB 0.075 42.070 42.059 -0.106 0.000 1.110 580 L HN 0.530 nan 8.230 nan 0.000 0.496 581 Y N 2.887 123.132 120.300 -0.092 0.000 2.712 581 Y HA 0.207 4.756 4.550 -0.001 0.000 0.333 581 Y C 1.140 177.039 175.900 -0.002 0.000 1.225 581 Y CA -0.024 58.077 58.100 0.002 0.000 1.499 581 Y CB -0.212 38.279 38.460 0.052 0.000 1.288 581 Y HN 0.730 nan 8.280 nan 0.000 0.575 582 G N 1.393 110.268 108.800 0.125 0.000 2.664 582 G HA2 0.203 4.162 3.960 -0.002 0.000 0.242 582 G HA3 0.203 4.162 3.960 -0.002 0.000 0.242 582 G C 0.909 175.856 174.900 0.077 0.000 1.225 582 G CA 0.046 45.187 45.100 0.068 0.000 0.849 582 G HN 0.746 nan 8.290 nan 0.000 0.581 583 S N -0.494 115.239 115.700 0.055 0.000 2.419 583 S HA -0.137 4.332 4.470 -0.002 0.000 0.233 583 S C 1.690 176.321 174.600 0.051 0.000 1.016 583 S CA 1.510 59.744 58.200 0.056 0.000 0.974 583 S CB -0.153 63.071 63.200 0.040 0.000 0.786 583 S HN 0.772 nan 8.310 nan 0.000 0.492 584 K N 0.669 121.089 120.400 0.033 0.000 2.410 584 K HA 0.250 4.569 4.320 -0.002 0.000 0.200 584 K C -0.745 175.856 176.600 0.001 0.000 1.023 584 K CA -0.330 55.971 56.287 0.024 0.000 1.149 584 K CB 0.041 32.552 32.500 0.019 0.000 0.859 584 K HN 0.172 nan 8.250 nan 0.000 0.514 585 D N 2.108 122.494 120.400 -0.023 0.000 2.283 585 D HA 0.252 4.891 4.640 -0.002 0.000 0.248 585 D C -0.439 175.803 176.300 -0.098 0.000 1.072 585 D CA -0.147 53.763 54.000 -0.151 0.000 0.929 585 D CB 1.322 41.897 40.800 -0.375 0.000 1.182 585 D HN 0.118 nan 8.370 nan 0.000 0.433 586 R N 1.164 121.581 120.500 -0.140 0.000 2.744 586 R HA 0.407 4.746 4.340 -0.002 0.000 0.279 586 R C -2.469 173.875 176.300 0.073 0.000 0.977 586 R CA -1.731 54.385 56.100 0.026 0.000 0.906 586 R CB 2.312 32.654 30.300 0.070 0.000 1.197 586 R HN 0.218 nan 8.270 nan 0.000 0.463 587 P HA -0.114 nan 4.420 nan 0.000 0.268 587 P C -0.475 177.114 177.300 0.482 0.000 1.204 587 P CA -0.145 63.343 63.100 0.646 0.000 0.768 587 P CB 0.588 32.679 31.700 0.653 0.000 0.842 588 W N 5.718 127.218 121.300 0.333 0.000 2.347 588 W HA 0.133 4.793 4.660 -0.001 0.000 0.333 588 W C -1.422 175.370 176.519 0.455 0.000 1.383 588 W CA 0.296 57.767 57.345 0.210 0.000 1.283 588 W CB 0.048 29.500 29.460 -0.014 0.000 1.253 588 W HN 0.269 nan 8.180 nan 0.000 0.563 589 I N 9.715 129.961 120.570 -0.540 0.000 2.439 589 I HA 0.051 4.220 4.170 -0.002 0.000 0.285 589 I C 0.799 176.612 176.117 -0.506 0.000 1.021 589 I CA -0.825 60.280 61.300 -0.325 0.000 1.091 589 I CB 1.229 39.121 38.000 -0.180 0.000 1.242 589 I HN 0.630 nan 8.210 nan 0.000 0.439 590 W N 7.002 128.126 121.300 -0.292 0.000 2.467 590 W HA -0.057 4.601 4.660 -0.002 0.000 0.275 590 W C 0.806 177.512 176.519 0.312 0.000 1.239 590 W CA 0.984 58.418 57.345 0.148 0.000 1.266 590 W CB -0.953 28.865 29.460 0.596 0.000 1.112 590 W HN 0.605 nan 8.180 nan 0.000 0.576 591 N N 1.856 120.602 118.700 0.078 0.000 2.320 591 N HA 0.135 4.874 4.740 -0.002 0.000 0.237 591 N C 0.044 175.466 175.510 -0.147 0.000 1.129 591 N CA -0.025 52.917 53.050 -0.179 0.000 0.854 591 N CB -0.989 37.340 38.487 -0.263 0.000 1.083 591 N HN 0.489 nan 8.380 nan 0.000 0.504 592 I N -4.032 116.431 120.570 -0.177 0.000 2.846 592 I HA 0.755 4.924 4.170 -0.002 0.000 0.307 592 I C -2.939 172.890 176.117 -0.479 0.000 1.053 592 I CA -2.747 58.358 61.300 -0.325 0.000 1.050 592 I CB 2.615 40.397 38.000 -0.364 0.000 1.239 592 I HN -0.300 nan 8.210 nan 0.000 0.439 593 P HA 0.346 nan 4.420 nan 0.000 0.284 593 P C -1.817 175.100 177.300 -0.638 0.000 1.258 593 P CA -0.154 62.710 63.100 -0.393 0.000 0.824 593 P CB 0.406 31.963 31.700 -0.239 0.000 1.038 594 Y N 0.541 120.818 120.300 -0.038 0.000 2.363 594 Y HA 0.333 4.882 4.550 -0.002 0.000 0.325 594 Y C 0.899 176.769 175.900 -0.051 0.000 0.984 594 Y CA -0.582 57.465 58.100 -0.088 0.000 1.248 594 Y CB 1.618 39.928 38.460 -0.250 0.000 1.116 594 Y HN 0.140 nan 8.280 nan 0.000 0.470 595 V N -2.054 117.930 119.914 0.117 0.000 3.382 595 V HA 0.337 4.456 4.120 -0.002 0.000 0.296 595 V C 1.226 177.393 176.094 0.121 0.000 1.529 595 V CA 0.515 62.880 62.300 0.108 0.000 1.048 595 V CB -0.016 31.832 31.823 0.042 0.000 0.878 595 V HN 0.494 nan 8.190 nan 0.000 0.442 596 K N 1.200 121.685 120.400 0.141 0.000 2.186 596 K HA 0.750 5.069 4.320 -0.002 0.000 0.202 596 K C 1.024 177.704 176.600 0.135 0.000 1.052 596 K CA 1.202 57.560 56.287 0.118 0.000 0.965 596 K CB -0.088 32.475 32.500 0.106 0.000 0.746 596 K HN 1.324 nan 8.250 nan 0.000 0.457 597 A N 1.140 124.077 122.820 0.195 0.000 2.449 597 A HA 0.687 5.006 4.320 -0.002 0.000 0.302 597 A C -3.076 174.669 177.584 0.269 0.000 1.048 597 A CA -1.798 50.348 52.037 0.182 0.000 0.708 597 A CB 1.809 20.893 19.000 0.142 0.000 1.274 597 A HN 0.130 nan 8.150 nan 0.000 0.410 598 P HA 0.353 nan 4.420 nan 0.000 0.278 598 P C -1.029 176.293 177.300 0.037 0.000 1.258 598 P CA -0.062 63.159 63.100 0.201 0.000 0.811 598 P CB 0.935 32.708 31.700 0.121 0.000 1.063 599 D N -0.854 119.499 120.400 -0.077 0.000 2.507 599 D HA 0.083 4.723 4.640 -0.002 0.000 0.280 599 D C 1.032 177.197 176.300 -0.225 0.000 1.219 599 D CA -0.282 53.488 54.000 -0.383 0.000 1.085 599 D CB -1.071 39.297 40.800 -0.720 0.000 1.134 599 D HN 0.184 nan 8.370 nan 0.000 0.583 600 T N -1.007 113.356 114.554 -0.317 0.000 2.760 600 T HA -0.176 4.173 4.350 -0.002 0.000 0.269 600 T C 0.921 175.364 174.700 -0.429 0.000 1.047 600 T CA 1.366 63.229 62.100 -0.395 0.000 1.139 600 T CB -0.407 68.125 68.868 -0.559 0.000 0.855 600 T HN 0.414 nan 8.240 nan 0.000 0.471 601 H N -0.553 118.498 119.070 -0.031 0.000 2.505 601 H HA 0.390 4.945 4.556 -0.002 0.000 0.289 601 H C 1.752 177.102 175.328 0.036 0.000 1.052 601 H CA 0.344 56.400 56.048 0.013 0.000 1.156 601 H CB 0.064 29.846 29.762 0.032 0.000 1.507 601 H HN 0.483 nan 8.280 nan 0.000 0.548 602 G N 1.579 110.430 108.800 0.085 0.000 2.153 602 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.252 602 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.252 602 G C 0.005 174.992 174.900 0.144 0.000 0.994 602 G CA 0.005 45.162 45.100 0.095 0.000 0.698 602 G HN 0.307 nan 8.290 nan 0.000 0.521 603 N N -0.368 118.452 118.700 0.199 0.000 2.443 603 N HA 0.746 5.485 4.740 -0.002 0.000 0.293 603 N C 0.546 176.301 175.510 0.408 0.000 1.159 603 N CA -0.437 52.774 53.050 0.268 0.000 0.904 603 N CB 0.917 39.582 38.487 0.296 0.000 1.214 603 N HN 0.051 nan 8.380 nan 0.000 0.513 604 M N -0.063 119.758 119.600 0.369 0.000 2.649 604 M HA 0.381 4.860 4.480 -0.002 0.000 0.294 604 M C -0.308 176.220 176.300 0.379 0.000 1.206 604 M CA -0.572 54.958 55.300 0.384 0.000 0.928 604 M CB 1.219 33.942 32.600 0.205 0.000 1.571 604 M HN 0.482 nan 8.290 nan 0.000 0.501 605 W N 1.642 122.888 121.300 -0.091 0.000 2.499 605 W HA 0.626 5.285 4.660 -0.002 0.000 0.320 605 W C -2.189 174.290 176.519 -0.068 0.000 1.010 605 W CA -0.535 56.772 57.345 -0.064 0.000 1.267 605 W CB 1.260 30.614 29.460 -0.176 0.000 1.316 605 W HN 0.265 nan 8.180 nan 0.000 0.431 606 V N 8.182 127.880 119.914 -0.360 0.000 2.380 606 V HA 0.206 4.325 4.120 -0.002 0.000 0.272 606 V C -1.770 174.010 176.094 -0.524 0.000 1.011 606 V CA -1.233 60.854 62.300 -0.354 0.000 0.826 606 V CB 1.207 32.914 31.823 -0.193 0.000 1.040 606 V HN 0.386 nan 8.190 nan 0.000 0.441 607 P HA 0.606 nan 4.420 nan 0.000 0.280 607 P C -0.188 176.891 177.300 -0.368 0.000 1.244 607 P CA 0.388 63.127 63.100 -0.603 0.000 0.784 607 P CB 1.643 33.027 31.700 -0.527 0.000 0.913 608 S N 0.000 115.510 115.700 -0.316 0.000 2.498 608 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 608 S CA 0.000 58.068 58.200 -0.220 0.000 1.107 608 S CB 0.000 63.088 63.200 -0.186 0.000 0.593 608 S HN 0.000 nan 8.310 nan 0.000 0.517