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 1nop_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 0.000 175.399 175.510 -0.185 0.000 1.280 162 N CA 0.000 52.965 53.050 -0.142 0.000 0.885 162 N CB 0.000 38.418 38.487 -0.115 0.000 1.341 163 P HA 0.153 nan 4.420 nan 0.000 0.240 163 P C 0.755 177.851 177.300 -0.340 0.000 1.190 163 P CA 0.470 63.327 63.100 -0.404 0.000 0.781 163 P CB 0.139 31.474 31.700 -0.609 0.000 0.931 164 F N 0.106 120.059 119.950 0.004 0.000 2.317 164 F HA 0.127 4.652 4.527 -0.002 0.000 0.290 164 F C 1.334 177.324 175.800 0.317 0.000 1.075 164 F CA 0.331 58.371 58.000 0.067 0.000 1.380 164 F CB -1.018 37.712 39.000 -0.450 0.000 1.093 164 F HN -0.209 nan 8.300 nan 0.000 0.524 165 Q N -0.248 119.676 119.800 0.207 0.000 2.457 165 Q HA -0.262 4.076 4.340 -0.002 0.000 0.283 165 Q C -0.520 175.652 176.000 0.288 0.000 1.234 165 Q CA 0.676 56.566 55.803 0.144 0.000 0.877 165 Q CB -2.431 26.422 28.738 0.193 0.000 1.250 165 Q HN 0.511 nan 8.270 nan 0.000 0.481 166 F N 0.554 120.448 119.950 -0.093 0.000 2.410 166 F HA 0.514 5.040 4.527 -0.002 0.000 0.349 166 F C -0.325 175.320 175.800 -0.258 0.000 1.117 166 F CA -0.691 57.335 58.000 0.043 0.000 1.104 166 F CB 0.701 39.620 39.000 -0.136 0.000 1.122 166 F HN -0.025 nan 8.300 nan 0.000 0.483 167 Y N 5.028 125.088 120.300 -0.401 0.000 2.576 167 Y HA 0.583 5.132 4.550 -0.002 0.000 0.346 167 Y C -0.849 174.812 175.900 -0.399 0.000 1.018 167 Y CA -1.142 56.783 58.100 -0.291 0.000 1.050 167 Y CB 1.707 40.142 38.460 -0.041 0.000 1.280 167 Y HN 0.373 nan 8.280 nan 0.000 0.474 168 L N 1.467 122.686 121.223 -0.008 0.000 2.344 168 L HA 0.559 4.898 4.340 -0.002 0.000 0.272 168 L C 0.231 177.134 176.870 0.056 0.000 1.035 168 L CA -1.049 53.761 54.840 -0.050 0.000 0.807 168 L CB 1.783 43.752 42.059 -0.150 0.000 1.237 168 L HN 0.766 nan 8.230 nan 0.000 0.442 169 T N -0.815 113.753 114.554 0.024 0.000 2.856 169 T HA 0.224 4.573 4.350 -0.002 0.000 0.306 169 T C 0.386 175.157 174.700 0.118 0.000 1.062 169 T CA -0.729 61.425 62.100 0.090 0.000 1.083 169 T CB 0.513 69.386 68.868 0.009 0.000 0.984 169 T HN 0.443 nan 8.240 nan 0.000 0.542 170 R N 0.679 121.301 120.500 0.204 0.000 2.570 170 R HA 0.336 4.675 4.340 -0.002 0.000 0.277 170 R C -0.687 175.688 176.300 0.125 0.000 1.039 170 R CA -0.296 55.907 56.100 0.173 0.000 1.065 170 R CB 0.389 30.818 30.300 0.215 0.000 0.964 170 R HN 0.460 nan 8.270 nan 0.000 0.428 171 V N 2.720 122.668 119.914 0.058 0.000 2.384 171 V HA 0.104 4.223 4.120 -0.002 0.000 0.287 171 V C 0.108 176.176 176.094 -0.044 0.000 1.020 171 V CA -0.459 61.834 62.300 -0.012 0.000 0.850 171 V CB 1.829 33.635 31.823 -0.029 0.000 0.987 171 V HN 0.762 nan 8.190 nan 0.000 0.436 172 S N 3.393 119.001 115.700 -0.153 0.000 2.531 172 S HA 0.491 4.959 4.470 -0.002 0.000 0.279 172 S C 1.078 175.597 174.600 -0.134 0.000 1.305 172 S CA 0.702 58.806 58.200 -0.160 0.000 1.058 172 S CB 0.827 63.838 63.200 -0.315 0.000 0.899 172 S HN 1.491 nan 8.310 nan 0.000 0.493 173 G N 1.387 110.163 108.800 -0.039 0.000 2.144 173 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.218 173 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.218 173 G C 0.036 174.941 174.900 0.009 0.000 0.988 173 G CA -0.038 45.055 45.100 -0.011 0.000 0.659 173 G HN 1.253 nan 8.290 nan 0.000 0.522 174 V N -2.939 116.993 119.914 0.030 0.000 2.994 174 V HA 0.826 4.945 4.120 -0.002 0.000 0.318 174 V C 0.675 176.841 176.094 0.120 0.000 1.085 174 V CA -1.642 60.713 62.300 0.091 0.000 0.998 174 V CB 1.413 33.301 31.823 0.107 0.000 1.063 174 V HN 0.272 nan 8.190 nan 0.000 0.447 175 K N 2.653 123.159 120.400 0.177 0.000 2.485 175 K HA 0.181 4.500 4.320 -0.002 0.000 0.277 175 K C -1.541 175.079 176.600 0.035 0.000 0.990 175 K CA -0.560 55.772 56.287 0.074 0.000 0.994 175 K CB 0.534 33.039 32.500 0.008 0.000 0.906 175 K HN 0.605 nan 8.250 nan 0.000 0.488 176 P HA -0.269 nan 4.420 nan 0.000 0.218 176 P C 0.735 178.011 177.300 -0.039 0.000 1.148 176 P CA 1.602 64.697 63.100 -0.009 0.000 0.822 176 P CB 0.069 31.758 31.700 -0.018 0.000 0.784 177 K N -0.996 119.318 120.400 -0.143 0.000 2.211 177 K HA -0.178 4.141 4.320 -0.002 0.000 0.204 177 K C 1.543 178.045 176.600 -0.164 0.000 1.047 177 K CA 1.425 57.585 56.287 -0.212 0.000 0.935 177 K CB -0.974 31.309 32.500 -0.361 0.000 0.728 177 K HN 0.120 nan 8.250 nan 0.000 0.452 178 Y N 1.119 121.436 120.300 0.028 0.000 2.523 178 Y HA 0.118 4.667 4.550 -0.002 0.000 0.279 178 Y C 1.213 177.143 175.900 0.049 0.000 1.139 178 Y CA 0.098 58.220 58.100 0.037 0.000 1.296 178 Y CB 0.064 38.533 38.460 0.014 0.000 1.045 178 Y HN 0.175 nan 8.280 nan 0.000 0.538 179 N N -0.864 117.936 118.700 0.166 0.000 2.230 179 N HA -0.024 4.715 4.740 -0.002 0.000 0.202 179 N C 1.810 177.386 175.510 0.110 0.000 1.119 179 N CA 0.731 53.859 53.050 0.129 0.000 0.851 179 N CB 0.098 38.644 38.487 0.097 0.000 0.990 179 N HN 0.318 nan 8.380 nan 0.000 0.497 180 S N -0.232 115.525 115.700 0.095 0.000 2.356 180 S HA -0.067 4.402 4.470 -0.002 0.000 0.223 180 S C 1.807 176.467 174.600 0.099 0.000 1.032 180 S CA 1.305 59.547 58.200 0.070 0.000 1.005 180 S CB -0.713 62.508 63.200 0.034 0.000 0.867 180 S HN 0.204 nan 8.310 nan 0.000 0.449 181 G N 0.940 109.822 108.800 0.137 0.000 3.262 181 G HA2 0.588 4.547 3.960 -0.002 0.000 0.228 181 G HA3 0.588 4.547 3.960 -0.002 0.000 0.228 181 G C 0.138 175.202 174.900 0.272 0.000 1.197 181 G CA 0.135 45.345 45.100 0.184 0.000 0.819 181 G HN 0.833 nan 8.290 nan 0.000 0.531 182 A N -0.003 122.943 122.820 0.209 0.000 2.294 182 A HA 0.858 5.177 4.320 -0.002 0.000 0.330 182 A C -0.692 176.977 177.584 0.142 0.000 1.133 182 A CA -0.534 51.621 52.037 0.197 0.000 0.836 182 A CB 1.139 20.233 19.000 0.157 0.000 1.190 182 A HN 0.227 nan 8.150 nan 0.000 0.492 183 L N 1.036 122.331 121.223 0.120 0.000 2.365 183 L HA 0.428 4.766 4.340 -0.002 0.000 0.273 183 L C -0.284 176.695 176.870 0.183 0.000 1.000 183 L CA -0.675 54.207 54.840 0.070 0.000 0.819 183 L CB 1.943 43.950 42.059 -0.087 0.000 1.284 183 L HN 0.924 nan 8.230 nan 0.000 0.418 184 H N 1.219 120.319 119.070 0.051 0.000 2.488 184 H HA 0.281 4.836 4.556 -0.002 0.000 0.347 184 H C 0.799 176.051 175.328 -0.126 0.000 1.174 184 H CA -0.083 56.010 56.048 0.076 0.000 1.307 184 H CB 1.598 31.371 29.762 0.018 0.000 1.517 184 H HN 0.640 nan 8.280 nan 0.000 0.554 185 I N 2.187 122.227 120.570 -0.883 0.000 2.208 185 I HA -0.291 3.878 4.170 -0.002 0.000 0.245 185 I C 1.671 177.424 176.117 -0.606 0.000 1.097 185 I CA 1.533 62.229 61.300 -1.007 0.000 1.363 185 I CB -0.100 36.862 38.000 -1.728 0.000 1.051 185 I HN 0.662 nan 8.210 nan 0.000 0.413 186 K N 0.618 120.818 120.400 -0.334 0.000 2.074 186 K HA -0.228 4.090 4.320 -0.002 0.000 0.209 186 K C 1.735 178.198 176.600 -0.228 0.000 1.048 186 K CA 2.019 58.184 56.287 -0.203 0.000 0.926 186 K CB -0.279 32.202 32.500 -0.033 0.000 0.713 186 K HN 0.501 nan 8.250 nan 0.000 0.444 187 D N 0.751 121.035 120.400 -0.194 0.000 2.117 187 D HA -0.152 4.487 4.640 -0.002 0.000 0.197 187 D C 1.932 177.803 176.300 -0.714 0.000 0.987 187 D CA 1.182 55.026 54.000 -0.261 0.000 0.829 187 D CB -0.153 40.567 40.800 -0.133 0.000 0.961 187 D HN 0.238 nan 8.370 nan 0.000 0.460 188 I N 0.705 120.817 120.570 -0.764 0.000 2.361 188 I HA -0.198 3.970 4.170 -0.002 0.000 0.251 188 I C 2.164 177.754 176.117 -0.879 0.000 1.133 188 I CA 0.770 61.427 61.300 -1.072 0.000 1.413 188 I CB -0.047 37.607 38.000 -0.577 0.000 1.073 188 I HN -0.063 nan 8.210 nan 0.000 0.424 189 L N -0.157 120.730 121.223 -0.561 0.000 2.592 189 L HA 0.114 4.452 4.340 -0.002 0.000 0.227 189 L C 1.358 178.178 176.870 -0.083 0.000 1.127 189 L CA -0.255 54.381 54.840 -0.341 0.000 0.884 189 L CB -0.161 41.578 42.059 -0.532 0.000 1.065 189 L HN 0.181 nan 8.230 nan 0.000 0.457 190 S N 0.812 116.425 115.700 -0.145 0.000 2.566 190 S HA 0.069 4.538 4.470 -0.002 0.000 0.280 190 S C -1.386 173.347 174.600 0.222 0.000 1.343 190 S CA -0.882 57.337 58.200 0.032 0.000 1.036 190 S CB 0.948 64.158 63.200 0.017 0.000 0.866 190 S HN -0.059 nan 8.310 nan 0.000 0.526 191 P HA -0.038 nan 4.420 nan 0.000 0.219 191 P C 1.244 178.632 177.300 0.147 0.000 1.146 191 P CA 0.972 64.239 63.100 0.278 0.000 0.808 191 P CB -0.061 31.676 31.700 0.062 0.000 0.779 192 L N -2.923 118.377 121.223 0.128 0.000 2.265 192 L HA -0.128 4.211 4.340 -0.002 0.000 0.215 192 L C 1.764 178.633 176.870 -0.003 0.000 1.117 192 L CA 1.129 56.006 54.840 0.062 0.000 0.782 192 L CB -0.745 41.355 42.059 0.068 0.000 0.914 192 L HN -0.050 nan 8.230 nan 0.000 0.441 193 F N -0.158 119.700 119.950 -0.152 0.000 2.789 193 F HA 0.291 4.817 4.527 -0.002 0.000 0.300 193 F C 1.340 176.771 175.800 -0.615 0.000 1.132 193 F CA 0.360 58.205 58.000 -0.258 0.000 1.404 193 F CB 0.119 39.023 39.000 -0.159 0.000 1.114 193 F HN 0.056 nan 8.300 nan 0.000 0.584 194 G N -0.839 107.688 108.800 -0.455 0.000 2.339 194 G HA2 0.074 4.033 3.960 -0.002 0.000 0.381 194 G HA3 0.074 4.033 3.960 -0.002 0.000 0.381 194 G C -0.945 173.702 174.900 -0.421 0.000 1.400 194 G CA -1.147 43.464 45.100 -0.815 0.000 1.002 194 G HN -0.206 nan 8.290 nan 0.000 0.633 195 T N 1.711 116.154 114.554 -0.184 0.000 2.997 195 T HA 0.428 4.777 4.350 -0.002 0.000 0.311 195 T C 0.598 175.252 174.700 -0.076 0.000 1.079 195 T CA -0.199 61.905 62.100 0.007 0.000 0.982 195 T CB 0.739 69.671 68.868 0.106 0.000 1.032 195 T HN 0.706 nan 8.240 nan 0.000 0.581 196 L N 4.505 125.356 121.223 -0.620 0.000 2.525 196 L HA 0.117 4.456 4.340 -0.002 0.000 0.278 196 L C 0.887 177.614 176.870 -0.237 0.000 1.218 196 L CA 0.806 55.396 54.840 -0.417 0.000 0.878 196 L CB 0.604 42.156 42.059 -0.844 0.000 1.127 196 L HN 0.433 nan 8.230 nan 0.000 0.492 197 V N 2.134 122.015 119.914 -0.055 0.000 3.137 197 V HA 0.332 4.451 4.120 -0.002 0.000 0.236 197 V C 0.419 176.529 176.094 0.027 0.000 1.260 197 V CA 0.794 63.095 62.300 0.002 0.000 1.244 197 V CB 0.872 32.712 31.823 0.028 0.000 1.016 197 V HN 0.812 nan 8.190 nan 0.000 0.477 198 S N -0.639 115.101 115.700 0.067 0.000 2.565 198 S HA 0.668 5.137 4.470 -0.002 0.000 0.269 198 S C -1.167 173.635 174.600 0.337 0.000 1.153 198 S CA 0.181 58.487 58.200 0.176 0.000 0.835 198 S CB 2.074 65.356 63.200 0.137 0.000 1.122 198 S HN 0.590 nan 8.310 nan 0.000 0.462 199 S N 1.455 117.374 115.700 0.364 0.000 2.556 199 S HA 0.892 5.361 4.470 -0.002 0.000 0.271 199 S C -0.928 173.695 174.600 0.037 0.000 1.135 199 S CA -0.524 57.798 58.200 0.203 0.000 0.858 199 S CB 1.476 64.796 63.200 0.201 0.000 1.114 199 S HN 1.373 nan 8.310 nan 0.000 0.468 200 A N 1.903 124.498 122.820 -0.375 0.000 2.355 200 A HA 0.809 5.128 4.320 -0.002 0.000 0.317 200 A C -0.848 176.685 177.584 -0.085 0.000 1.094 200 A CA -0.691 51.106 52.037 -0.399 0.000 0.764 200 A CB 1.406 19.839 19.000 -0.945 0.000 1.230 200 A HN 0.697 nan 8.150 nan 0.000 0.448 201 Q N 1.934 121.733 119.800 -0.001 0.000 2.401 201 Q HA 0.360 4.699 4.340 -0.002 0.000 0.260 201 Q C -1.674 174.518 176.000 0.320 0.000 1.034 201 Q CA 0.004 55.961 55.803 0.257 0.000 0.737 201 Q CB 1.306 30.248 28.738 0.341 0.000 1.227 201 Q HN 0.617 nan 8.270 nan 0.000 0.488 202 F N 1.889 121.997 119.950 0.264 0.000 2.410 202 F HA 0.437 4.963 4.527 -0.002 0.000 0.348 202 F C 0.991 177.002 175.800 0.352 0.000 1.106 202 F CA -0.113 58.117 58.000 0.385 0.000 1.163 202 F CB 0.796 40.005 39.000 0.348 0.000 1.129 202 F HN 0.348 nan 8.300 nan 0.000 0.516 203 N N 0.926 119.996 118.700 0.617 0.000 3.308 203 N HA 0.086 4.825 4.740 -0.002 0.000 0.276 203 N C -0.476 175.279 175.510 0.408 0.000 1.533 203 N CA -0.400 52.760 53.050 0.182 0.000 0.878 203 N CB 1.044 39.255 38.487 -0.459 0.000 1.566 203 N HN 0.446 nan 8.380 nan 0.000 0.546 204 Y N 0.781 121.090 120.300 0.015 0.000 2.265 204 Y HA 0.445 4.994 4.550 -0.002 0.000 0.290 204 Y C 0.439 176.440 175.900 0.169 0.000 1.137 204 Y CA 0.613 58.824 58.100 0.185 0.000 1.147 204 Y CB -0.251 38.296 38.460 0.145 0.000 1.104 204 Y HN 0.471 nan 8.280 nan 0.000 0.514 205 C N 2.071 121.254 119.300 -0.196 0.000 2.358 205 C HA 0.576 5.035 4.460 -0.002 0.000 0.342 205 C C -0.979 173.853 174.990 -0.262 0.000 1.234 205 C CA -0.729 58.167 59.018 -0.203 0.000 1.969 205 C CB -0.529 27.081 27.740 -0.218 0.000 2.346 205 C HN 0.276 nan 8.230 nan 0.000 0.525 206 F N 1.218 121.184 119.950 0.027 0.000 2.565 206 F HA 0.442 4.967 4.527 -0.002 0.000 0.313 206 F C -0.033 175.803 175.800 0.061 0.000 1.091 206 F CA -0.659 57.386 58.000 0.076 0.000 0.915 206 F CB 1.220 40.258 39.000 0.063 0.000 1.208 206 F HN 0.434 nan 8.300 nan 0.000 0.453 207 D N 2.061 122.635 120.400 0.290 0.000 2.446 207 D HA 0.299 4.938 4.640 -0.002 0.000 0.251 207 D C 0.590 177.066 176.300 0.294 0.000 1.137 207 D CA -0.206 53.938 54.000 0.240 0.000 0.890 207 D CB 1.595 42.499 40.800 0.173 0.000 1.071 207 D HN 0.272 nan 8.370 nan 0.000 0.528 208 V N 3.264 123.296 119.914 0.197 0.000 2.343 208 V HA -0.196 3.922 4.120 -0.002 0.000 0.247 208 V C 1.778 177.867 176.094 -0.007 0.000 1.051 208 V CA 1.574 63.922 62.300 0.081 0.000 1.036 208 V CB -0.236 31.593 31.823 0.010 0.000 0.654 208 V HN 0.527 nan 8.190 nan 0.000 0.451 209 D N -1.097 119.373 120.400 0.117 0.000 2.097 209 D HA -0.226 4.412 4.640 -0.002 0.000 0.195 209 D C 1.773 178.148 176.300 0.125 0.000 0.989 209 D CA 1.662 55.746 54.000 0.140 0.000 0.827 209 D CB -0.282 40.648 40.800 0.216 0.000 0.966 209 D HN 0.673 nan 8.370 nan 0.000 0.456 210 W N 1.658 122.973 121.300 0.024 0.000 2.355 210 W HA -0.186 4.473 4.660 -0.002 0.000 0.309 210 W C 2.143 178.663 176.519 0.002 0.000 1.206 210 W CA 0.918 58.279 57.345 0.027 0.000 1.284 210 W CB -0.489 29.005 29.460 0.057 0.000 1.145 210 W HN -0.048 nan 8.180 nan 0.000 0.502 211 L N 0.674 121.997 121.223 0.166 0.000 2.013 211 L HA -0.207 4.132 4.340 -0.002 0.000 0.212 211 L C 2.246 179.035 176.870 -0.137 0.000 1.073 211 L CA 2.211 57.025 54.840 -0.043 0.000 0.753 211 L CB -1.398 40.791 42.059 0.218 0.000 0.890 211 L HN -0.006 nan 8.230 nan 0.000 0.432 212 V N -0.578 119.227 119.914 -0.182 0.000 2.626 212 V HA -0.212 3.907 4.120 -0.002 0.000 0.252 212 V C 2.429 178.458 176.094 -0.108 0.000 1.067 212 V CA 1.472 63.633 62.300 -0.232 0.000 1.081 212 V CB -0.698 30.801 31.823 -0.539 0.000 0.686 212 V HN 0.394 nan 8.190 nan 0.000 0.468 213 K N -0.197 120.101 120.400 -0.172 0.000 2.366 213 K HA 0.004 4.323 4.320 -0.002 0.000 0.198 213 K C 2.029 178.481 176.600 -0.248 0.000 1.044 213 K CA 0.527 56.714 56.287 -0.166 0.000 0.973 213 K CB -0.285 32.118 32.500 -0.161 0.000 0.767 213 K HN 0.386 nan 8.250 nan 0.000 0.475 214 Q N -0.549 119.011 119.800 -0.399 0.000 2.311 214 Q HA -0.000 4.338 4.340 -0.002 0.000 0.203 214 Q C 0.061 175.876 176.000 -0.309 0.000 0.954 214 Q CA 0.576 56.080 55.803 -0.499 0.000 0.885 214 Q CB -0.223 27.981 28.738 -0.891 0.000 0.963 214 Q HN 0.307 nan 8.270 nan 0.000 0.471 215 Y N 1.608 121.767 120.300 -0.237 0.000 2.411 215 Y HA 0.119 4.668 4.550 -0.002 0.000 0.333 215 Y C -1.705 174.142 175.900 -0.089 0.000 1.186 215 Y CA -2.346 55.697 58.100 -0.096 0.000 1.381 215 Y CB -0.152 38.292 38.460 -0.026 0.000 1.273 215 Y HN -0.009 nan 8.280 nan 0.000 0.546 216 P HA 0.010 nan 4.420 nan 0.000 0.269 216 P C -2.029 175.224 177.300 -0.080 0.000 1.209 216 P CA -1.038 62.009 63.100 -0.089 0.000 0.776 216 P CB 0.417 31.968 31.700 -0.248 0.000 0.876 217 P HA -0.280 nan 4.420 nan 0.000 0.219 217 P C 1.476 178.725 177.300 -0.084 0.000 1.158 217 P CA 1.811 64.869 63.100 -0.069 0.000 0.895 217 P CB -0.302 31.352 31.700 -0.077 0.000 0.792 218 E N -1.009 119.067 120.200 -0.206 0.000 2.160 218 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 218 E C 1.342 177.930 176.600 -0.020 0.000 0.991 218 E CA 1.399 57.674 56.400 -0.208 0.000 0.810 218 E CB -1.135 28.341 29.700 -0.373 0.000 0.742 218 E HN 0.281 nan 8.360 nan 0.000 0.466 219 F N 0.905 120.897 119.950 0.070 0.000 2.727 219 F HA 0.327 4.853 4.527 -0.002 0.000 0.302 219 F C 2.103 177.931 175.800 0.047 0.000 1.097 219 F CA -0.553 57.508 58.000 0.101 0.000 1.330 219 F CB -0.169 38.947 39.000 0.194 0.000 1.084 219 F HN -0.105 nan 8.300 nan 0.000 0.578 220 R N 0.509 121.102 120.500 0.156 0.000 2.237 220 R HA -0.070 4.269 4.340 -0.002 0.000 0.219 220 R C 1.417 177.705 176.300 -0.020 0.000 1.080 220 R CA 0.885 56.997 56.100 0.020 0.000 0.995 220 R CB -0.136 30.177 30.300 0.022 0.000 0.875 220 R HN 0.257 nan 8.270 nan 0.000 0.462 221 K N 0.062 120.485 120.400 0.040 0.000 2.353 221 K HA 0.092 4.411 4.320 -0.002 0.000 0.195 221 K C 0.027 176.642 176.600 0.026 0.000 1.031 221 K CA 0.003 56.309 56.287 0.032 0.000 1.079 221 K CB 0.515 33.043 32.500 0.047 0.000 0.857 221 K HN -0.083 nan 8.250 nan 0.000 0.535 222 K N 1.928 122.351 120.400 0.039 0.000 2.355 222 K HA 0.146 4.465 4.320 -0.002 0.000 0.270 222 K C -2.597 173.995 176.600 -0.014 0.000 1.003 222 K CA -2.024 54.284 56.287 0.035 0.000 0.957 222 K CB -0.109 32.432 32.500 0.068 0.000 0.939 222 K HN -0.143 nan 8.250 nan 0.000 0.482 223 P HA 0.118 nan 4.420 nan 0.000 0.265 223 P C -0.450 176.864 177.300 0.023 0.000 1.193 223 P CA 0.393 63.504 63.100 0.018 0.000 0.765 223 P CB 0.342 32.068 31.700 0.044 0.000 0.823 224 I N 2.929 123.491 120.570 -0.013 0.000 2.533 224 I HA 0.335 4.504 4.170 -0.002 0.000 0.290 224 I C -0.606 175.512 176.117 0.001 0.000 1.056 224 I CA -1.050 60.240 61.300 -0.017 0.000 1.057 224 I CB 2.016 39.925 38.000 -0.152 0.000 1.240 224 I HN 0.124 nan 8.210 nan 0.000 0.423 225 L N 7.355 128.593 121.223 0.025 0.000 2.307 225 L HA 0.570 4.908 4.340 -0.002 0.000 0.284 225 L C -1.096 175.697 176.870 -0.129 0.000 1.023 225 L CA -0.168 54.648 54.840 -0.040 0.000 0.810 225 L CB 1.203 43.272 42.059 0.016 0.000 1.231 225 L HN 0.436 nan 8.230 nan 0.000 0.423 226 L N 6.182 127.298 121.223 -0.179 0.000 2.272 226 L HA 0.526 4.864 4.340 -0.002 0.000 0.289 226 L C -0.801 175.915 176.870 -0.257 0.000 1.032 226 L CA -0.870 53.816 54.840 -0.256 0.000 0.810 226 L CB 1.583 43.331 42.059 -0.518 0.000 1.205 226 L HN 0.317 nan 8.230 nan 0.000 0.422 227 V N 2.989 122.759 119.914 -0.239 0.000 2.334 227 V HA 0.382 4.501 4.120 -0.002 0.000 0.281 227 V C -0.375 175.639 176.094 -0.133 0.000 1.016 227 V CA -0.605 61.461 62.300 -0.390 0.000 0.832 227 V CB 0.688 31.959 31.823 -0.920 0.000 0.999 227 V HN 0.895 nan 8.190 nan 0.000 0.439 228 H N 1.563 120.474 119.070 -0.266 0.000 2.941 228 H HA 0.834 5.389 4.556 -0.002 0.000 0.344 228 H C 0.455 175.732 175.328 -0.085 0.000 1.235 228 H CA -0.423 55.639 56.048 0.023 0.000 1.149 228 H CB 2.143 31.885 29.762 -0.033 0.000 1.885 228 H HN 0.440 nan 8.280 nan 0.000 0.558 229 G N -0.267 108.653 108.800 0.200 0.000 3.735 229 G HA2 0.118 4.077 3.960 -0.002 0.000 0.283 229 G HA3 0.118 4.077 3.960 -0.002 0.000 0.283 229 G C -0.758 174.311 174.900 0.281 0.000 1.007 229 G CA -0.317 44.877 45.100 0.156 0.000 0.821 229 G HN 0.580 nan 8.290 nan 0.000 0.505 230 D N 1.386 122.088 120.400 0.503 0.000 2.443 230 D HA 0.292 4.931 4.640 -0.002 0.000 0.239 230 D C 0.484 176.939 176.300 0.259 0.000 1.136 230 D CA 0.786 55.001 54.000 0.357 0.000 0.879 230 D CB 1.195 42.156 40.800 0.269 0.000 1.195 230 D HN 0.125 nan 8.370 nan 0.000 0.443 231 K N 1.819 122.322 120.400 0.171 0.000 2.350 231 K HA 0.545 4.864 4.320 -0.002 0.000 0.241 231 K C 0.644 177.290 176.600 0.075 0.000 0.994 231 K CA -0.785 55.571 56.287 0.115 0.000 0.839 231 K CB 2.483 35.036 32.500 0.089 0.000 1.244 231 K HN 0.367 nan 8.250 nan 0.000 0.443 232 R N 0.588 121.114 120.500 0.044 0.000 3.883 232 R HA -0.330 4.009 4.340 -0.002 0.000 0.407 232 R C 1.509 177.794 176.300 -0.025 0.000 0.242 232 R CA 2.252 58.357 56.100 0.009 0.000 1.306 232 R CB -1.207 29.101 30.300 0.013 0.000 0.973 232 R HN 0.883 nan 8.270 nan 0.000 0.574 233 E N 1.103 121.278 120.200 -0.041 0.000 2.107 233 E HA -0.034 4.315 4.350 -0.002 0.000 0.191 233 E C 2.026 178.523 176.600 -0.172 0.000 0.982 233 E CA 1.087 57.401 56.400 -0.143 0.000 0.809 233 E CB -0.152 29.495 29.700 -0.089 0.000 0.756 233 E HN 0.566 nan 8.360 nan 0.000 0.459 234 A N 2.511 125.346 122.820 0.024 0.000 1.902 234 A HA -0.223 4.095 4.320 -0.002 0.000 0.217 234 A C 2.201 179.828 177.584 0.073 0.000 1.181 234 A CA 1.723 53.830 52.037 0.118 0.000 0.623 234 A CB -0.514 18.565 19.000 0.133 0.000 0.818 234 A HN 0.127 nan 8.150 nan 0.000 0.443 235 K N -0.331 120.107 120.400 0.063 0.000 2.020 235 K HA -0.187 4.132 4.320 -0.002 0.000 0.212 235 K C 2.223 178.877 176.600 0.090 0.000 1.050 235 K CA 1.431 57.774 56.287 0.094 0.000 0.929 235 K CB -0.381 32.205 32.500 0.143 0.000 0.714 235 K HN 0.386 nan 8.250 nan 0.000 0.443 236 A N 1.243 124.042 122.820 -0.036 0.000 1.892 236 A HA -0.220 4.098 4.320 -0.002 0.000 0.218 236 A C 1.924 179.489 177.584 -0.032 0.000 1.188 236 A CA 1.766 53.750 52.037 -0.088 0.000 0.631 236 A CB -0.904 17.968 19.000 -0.213 0.000 0.822 236 A HN 0.422 nan 8.150 nan 0.000 0.447 237 H N -1.181 117.915 119.070 0.044 0.000 2.353 237 H HA -0.093 4.461 4.556 -0.002 0.000 0.300 237 H C 2.071 177.407 175.328 0.015 0.000 1.090 237 H CA 1.716 57.782 56.048 0.031 0.000 1.327 237 H CB -0.629 29.149 29.762 0.027 0.000 1.383 237 H HN 0.426 nan 8.280 nan 0.000 0.508 238 L N 0.533 121.809 121.223 0.089 0.000 2.046 238 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 238 L C 2.403 179.208 176.870 -0.109 0.000 1.077 238 L CA 1.666 56.466 54.840 -0.066 0.000 0.747 238 L CB -0.648 41.257 42.059 -0.257 0.000 0.896 238 L HN 0.264 nan 8.230 nan 0.000 0.432 239 H N -0.692 118.325 119.070 -0.089 0.000 2.321 239 H HA -0.091 4.463 4.556 -0.002 0.000 0.300 239 H C 2.104 177.425 175.328 -0.012 0.000 1.087 239 H CA 1.488 57.500 56.048 -0.060 0.000 1.319 239 H CB -0.135 29.596 29.762 -0.052 0.000 1.379 239 H HN 0.515 nan 8.280 nan 0.000 0.501 240 A N 1.100 124.000 122.820 0.133 0.000 1.865 240 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 240 A C 2.357 179.993 177.584 0.086 0.000 1.191 240 A CA 1.793 53.891 52.037 0.101 0.000 0.623 240 A CB -0.784 18.289 19.000 0.120 0.000 0.826 240 A HN 0.451 nan 8.150 nan 0.000 0.444 241 Q N -1.123 118.731 119.800 0.089 0.000 2.112 241 Q HA -0.216 4.123 4.340 -0.002 0.000 0.206 241 Q C 2.359 178.449 176.000 0.150 0.000 0.987 241 Q CA 1.686 57.552 55.803 0.105 0.000 0.858 241 Q CB -0.312 28.476 28.738 0.084 0.000 0.905 241 Q HN 0.717 nan 8.270 nan 0.000 0.420 242 A N 0.606 123.478 122.820 0.086 0.000 1.930 242 A HA -0.134 4.185 4.320 -0.002 0.000 0.215 242 A C 1.872 179.547 177.584 0.153 0.000 1.176 242 A CA 0.954 53.065 52.037 0.123 0.000 0.632 242 A CB -0.319 18.650 19.000 -0.052 0.000 0.819 242 A HN 0.214 nan 8.150 nan 0.000 0.445 243 K N -0.084 120.361 120.400 0.075 0.000 2.117 243 K HA -0.232 4.086 4.320 -0.002 0.000 0.215 243 K C -0.814 175.770 176.600 -0.026 0.000 1.053 243 K CA 2.282 58.591 56.287 0.036 0.000 0.935 243 K CB -1.134 31.384 32.500 0.030 0.000 0.719 243 K HN 0.356 nan 8.250 nan 0.000 0.460 244 P HA -0.146 nan 4.420 nan 0.000 0.217 244 P C -0.376 176.697 177.300 -0.379 0.000 1.148 244 P CA 1.302 64.202 63.100 -0.333 0.000 0.828 244 P CB -0.001 31.327 31.700 -0.621 0.000 0.783 245 Y N -0.917 119.370 120.300 -0.021 0.000 2.594 245 Y HA 0.372 4.920 4.550 -0.002 0.000 0.342 245 Y C 1.953 177.834 175.900 -0.032 0.000 1.010 245 Y CA -0.244 57.837 58.100 -0.032 0.000 1.270 245 Y CB -0.647 37.785 38.460 -0.046 0.000 1.125 245 Y HN -0.104 nan 8.280 nan 0.000 0.513 246 E N 2.018 122.255 120.200 0.062 0.000 2.147 246 E HA -0.283 4.065 4.350 -0.002 0.000 0.199 246 E C 1.503 178.128 176.600 0.041 0.000 1.005 246 E CA 1.907 58.329 56.400 0.036 0.000 0.810 246 E CB -0.593 29.117 29.700 0.016 0.000 0.736 246 E HN 0.761 nan 8.360 nan 0.000 0.460 247 N N 0.088 118.816 118.700 0.048 0.000 2.571 247 N HA 0.033 4.772 4.740 -0.002 0.000 0.189 247 N C 0.438 175.950 175.510 0.003 0.000 1.154 247 N CA 0.351 53.413 53.050 0.021 0.000 0.907 247 N CB -0.104 38.387 38.487 0.007 0.000 0.977 247 N HN 0.490 nan 8.380 nan 0.000 0.449 248 I N 1.271 121.849 120.570 0.013 0.000 2.331 248 I HA 0.131 4.300 4.170 -0.002 0.000 0.292 248 I C -0.028 176.075 176.117 -0.024 0.000 0.998 248 I CA -0.421 60.864 61.300 -0.025 0.000 1.267 248 I CB 1.387 39.362 38.000 -0.040 0.000 1.386 248 I HN -0.056 nan 8.210 nan 0.000 0.476 249 S N 6.463 122.143 115.700 -0.033 0.000 2.704 249 S HA 0.808 5.277 4.470 -0.002 0.000 0.305 249 S C -0.618 173.927 174.600 -0.092 0.000 1.107 249 S CA -0.741 57.438 58.200 -0.035 0.000 0.993 249 S CB 2.060 65.261 63.200 0.002 0.000 1.110 249 S HN 0.266 nan 8.310 nan 0.000 0.534 250 L N 0.716 121.884 121.223 -0.091 0.000 2.388 250 L HA 0.658 4.996 4.340 -0.002 0.000 0.264 250 L C -0.862 175.986 176.870 -0.036 0.000 0.998 250 L CA -0.404 54.367 54.840 -0.116 0.000 0.817 250 L CB 1.896 43.787 42.059 -0.280 0.000 1.338 250 L HN 0.860 nan 8.230 nan 0.000 0.414 251 C N 2.204 121.453 119.300 -0.086 0.000 2.381 251 C HA 0.445 4.904 4.460 -0.002 0.000 0.328 251 C C -0.451 174.310 174.990 -0.382 0.000 1.190 251 C CA -0.567 58.356 59.018 -0.158 0.000 1.369 251 C CB 0.909 28.526 27.740 -0.205 0.000 2.029 251 C HN 0.891 nan 8.230 nan 0.000 0.448 252 Q N 4.382 123.984 119.800 -0.329 0.000 2.314 252 Q HA 0.531 4.870 4.340 -0.002 0.000 0.257 252 Q C 0.115 175.935 176.000 -0.300 0.000 0.975 252 Q CA -0.071 55.408 55.803 -0.538 0.000 0.933 252 Q CB 1.343 29.966 28.738 -0.192 0.000 1.195 252 Q HN 0.961 nan 8.270 nan 0.000 0.426 253 A N 5.370 127.968 122.820 -0.370 0.000 2.409 253 A HA 0.154 4.472 4.320 -0.002 0.000 0.267 253 A C -0.059 177.494 177.584 -0.052 0.000 1.127 253 A CA -0.459 51.444 52.037 -0.223 0.000 0.795 253 A CB 0.104 18.761 19.000 -0.572 0.000 1.061 253 A HN 0.784 nan 8.150 nan 0.000 0.502 254 K N 2.887 123.313 120.400 0.044 0.000 2.447 254 K HA 0.189 4.508 4.320 -0.002 0.000 0.281 254 K C -1.139 175.551 176.600 0.151 0.000 1.031 254 K CA 0.316 56.649 56.287 0.077 0.000 1.019 254 K CB 0.295 32.830 32.500 0.058 0.000 0.918 254 K HN 0.537 nan 8.250 nan 0.000 0.476 255 L N 4.140 125.431 121.223 0.113 0.000 2.506 255 L HA 0.118 4.457 4.340 -0.002 0.000 0.247 255 L C 0.241 177.140 176.870 0.048 0.000 1.141 255 L CA -0.476 54.431 54.840 0.112 0.000 0.973 255 L CB 0.896 43.043 42.059 0.147 0.000 1.319 255 L HN 0.738 nan 8.230 nan 0.000 0.455 256 D N 1.242 121.648 120.400 0.011 0.000 2.224 256 D HA 0.061 4.700 4.640 -0.002 0.000 0.205 256 D C 0.903 177.199 176.300 -0.006 0.000 0.965 256 D CA 1.101 55.099 54.000 -0.004 0.000 0.852 256 D CB 0.569 41.354 40.800 -0.025 0.000 0.947 256 D HN 0.350 nan 8.370 nan 0.000 0.494 257 I N 1.128 121.687 120.570 -0.017 0.000 2.472 257 I HA 0.245 4.414 4.170 -0.002 0.000 0.290 257 I C 0.621 176.766 176.117 0.047 0.000 1.016 257 I CA -0.887 60.411 61.300 -0.002 0.000 1.348 257 I CB 1.478 39.456 38.000 -0.035 0.000 1.417 257 I HN -0.183 nan 8.210 nan 0.000 0.521 258 A N 4.722 127.597 122.820 0.092 0.000 2.386 258 A HA 0.449 4.768 4.320 -0.002 0.000 0.248 258 A C 0.227 178.000 177.584 0.314 0.000 1.082 258 A CA -0.097 52.047 52.037 0.180 0.000 0.789 258 A CB -0.293 18.855 19.000 0.247 0.000 1.025 258 A HN 0.821 nan 8.150 nan 0.000 0.490 259 F N -0.918 119.040 119.950 0.014 0.000 3.034 259 F HA -0.216 4.310 4.527 -0.001 0.000 0.286 259 F C 1.233 177.025 175.800 -0.013 0.000 0.804 259 F CA 0.703 58.707 58.000 0.008 0.000 1.161 259 F CB -1.412 37.583 39.000 -0.009 0.000 1.317 259 F HN 0.892 nan 8.300 nan 0.000 0.453 260 G N 0.342 109.202 108.800 0.100 0.000 2.412 260 G HA2 0.633 4.592 3.960 -0.002 0.000 0.318 260 G HA3 0.633 4.592 3.960 -0.002 0.000 0.318 260 G C -0.274 174.667 174.900 0.069 0.000 1.146 260 G CA 0.255 45.386 45.100 0.052 0.000 0.882 260 G HN 0.289 nan 8.290 nan 0.000 0.501 261 T N -2.010 112.577 114.554 0.056 0.000 2.906 261 T HA 0.386 4.734 4.350 -0.002 0.000 0.295 261 T C -0.572 174.272 174.700 0.240 0.000 1.061 261 T CA -0.815 61.341 62.100 0.094 0.000 1.000 261 T CB 1.871 70.617 68.868 -0.203 0.000 1.103 261 T HN 0.585 nan 8.240 nan 0.000 0.486 262 H N 1.656 120.886 119.070 0.266 0.000 3.008 262 H HA 0.165 4.720 4.556 -0.002 0.000 0.268 262 H C 0.313 175.816 175.328 0.292 0.000 1.323 262 H CA 0.063 56.295 56.048 0.307 0.000 1.401 262 H CB -0.020 29.855 29.762 0.188 0.000 1.556 262 H HN 0.867 nan 8.280 nan 0.000 0.502 263 H N 3.324 122.304 119.070 -0.151 0.000 2.595 263 H HA 0.049 4.604 4.556 -0.002 0.000 0.265 263 H C -0.071 175.185 175.328 -0.121 0.000 0.953 263 H CA 0.077 56.029 56.048 -0.160 0.000 1.197 263 H CB 0.841 30.469 29.762 -0.224 0.000 1.438 263 H HN 0.450 nan 8.280 nan 0.000 0.531 264 T N 2.555 116.976 114.554 -0.221 0.000 2.891 264 T HA -0.047 4.302 4.350 -0.002 0.000 0.296 264 T C -0.008 174.630 174.700 -0.104 0.000 1.025 264 T CA 0.556 62.562 62.100 -0.156 0.000 1.149 264 T CB 0.251 69.097 68.868 -0.037 0.000 1.007 264 T HN 0.215 nan 8.240 nan 0.000 0.528 265 K N 3.704 123.996 120.400 -0.179 0.000 2.404 265 K HA 0.560 4.879 4.320 -0.002 0.000 0.257 265 K C -0.385 176.106 176.600 -0.181 0.000 1.026 265 K CA -0.109 56.011 56.287 -0.279 0.000 0.951 265 K CB 1.234 33.323 32.500 -0.685 0.000 1.203 265 K HN 0.531 nan 8.250 nan 0.000 0.446 266 M N 3.269 122.958 119.600 0.148 0.000 2.433 266 M HA 0.506 4.985 4.480 -0.002 0.000 0.290 266 M C -1.777 174.751 176.300 0.380 0.000 1.173 266 M CA -0.636 54.798 55.300 0.223 0.000 0.905 266 M CB 1.725 34.264 32.600 -0.101 0.000 1.692 266 M HN 0.489 nan 8.290 nan 0.000 0.462 267 M N 5.576 125.364 119.600 0.313 0.000 2.227 267 M HA 0.481 4.960 4.480 -0.002 0.000 0.335 267 M C -1.457 174.892 176.300 0.082 0.000 1.053 267 M CA -0.631 54.789 55.300 0.200 0.000 0.973 267 M CB 1.548 34.215 32.600 0.112 0.000 1.623 267 M HN 0.560 nan 8.290 nan 0.000 0.434 268 L N 5.268 126.465 121.223 -0.043 0.000 2.272 268 L HA 0.574 4.913 4.340 -0.002 0.000 0.289 268 L C -0.954 175.782 176.870 -0.223 0.000 1.032 268 L CA -0.530 54.194 54.840 -0.195 0.000 0.810 268 L CB 0.852 42.610 42.059 -0.502 0.000 1.205 268 L HN 0.659 nan 8.230 nan 0.000 0.422 269 L N 5.260 126.391 121.223 -0.154 0.000 2.345 269 L HA 0.419 4.758 4.340 -0.002 0.000 0.274 269 L C -0.616 175.932 176.870 -0.537 0.000 0.999 269 L CA -0.515 54.140 54.840 -0.309 0.000 0.849 269 L CB 1.781 43.621 42.059 -0.365 0.000 1.220 269 L HN 0.412 nan 8.230 nan 0.000 0.422 270 L N 4.120 125.219 121.223 -0.207 0.000 2.276 270 L HA 0.544 4.882 4.340 -0.002 0.000 0.286 270 L C -0.965 175.746 176.870 -0.265 0.000 1.061 270 L CA 0.287 55.023 54.840 -0.173 0.000 0.807 270 L CB 0.363 42.464 42.059 0.070 0.000 1.177 270 L HN 0.244 nan 8.230 nan 0.000 0.429 271 Y N 1.906 122.238 120.300 0.054 0.000 2.662 271 Y HA 0.416 4.965 4.550 -0.002 0.000 0.335 271 Y C 1.187 177.116 175.900 0.048 0.000 1.066 271 Y CA -0.915 57.191 58.100 0.011 0.000 1.116 271 Y CB 0.852 39.315 38.460 0.004 0.000 1.308 271 Y HN 0.592 nan 8.280 nan 0.000 0.502 272 E N 0.043 120.383 120.200 0.233 0.000 2.204 272 E HA -0.158 4.191 4.350 -0.002 0.000 0.194 272 E C 0.616 177.310 176.600 0.157 0.000 0.989 272 E CA 1.568 58.059 56.400 0.150 0.000 0.824 272 E CB 0.111 29.874 29.700 0.106 0.000 0.756 272 E HN 0.680 nan 8.360 nan 0.000 0.477 273 E N -0.535 119.775 120.200 0.183 0.000 2.447 273 E HA 0.150 4.499 4.350 -0.002 0.000 0.195 273 E C 0.591 177.319 176.600 0.213 0.000 1.028 273 E CA 0.417 56.905 56.400 0.147 0.000 0.876 273 E CB 1.189 30.931 29.700 0.071 0.000 0.885 273 E HN 0.253 nan 8.360 nan 0.000 0.500 274 G N -0.240 108.748 108.800 0.313 0.000 2.439 274 G HA2 0.206 4.165 3.960 -0.002 0.000 0.186 274 G HA3 0.206 4.165 3.960 -0.002 0.000 0.186 274 G C -2.037 172.998 174.900 0.225 0.000 1.260 274 G CA -0.664 44.651 45.100 0.358 0.000 1.020 274 G HN 0.045 nan 8.290 nan 0.000 0.470 275 L N 0.341 121.619 121.223 0.092 0.000 2.401 275 L HA 0.948 5.286 4.340 -0.002 0.000 0.266 275 L C -0.190 176.710 176.870 0.050 0.000 0.991 275 L CA -0.727 54.048 54.840 -0.109 0.000 0.818 275 L CB 2.118 43.918 42.059 -0.433 0.000 1.321 275 L HN 0.853 nan 8.230 nan 0.000 0.413 276 R N 3.278 123.742 120.500 -0.060 0.000 2.621 276 R HA 0.820 5.159 4.340 -0.002 0.000 0.292 276 R C -1.951 174.377 176.300 0.046 0.000 0.969 276 R CA -0.673 55.422 56.100 -0.008 0.000 0.887 276 R CB 2.086 32.461 30.300 0.124 0.000 1.180 276 R HN 0.550 nan 8.270 nan 0.000 0.450 277 V N 4.554 124.530 119.914 0.103 0.000 2.459 277 V HA 0.458 4.577 4.120 -0.002 0.000 0.295 277 V C -0.593 175.578 176.094 0.128 0.000 1.029 277 V CA -0.699 61.731 62.300 0.218 0.000 0.874 277 V CB 1.862 33.992 31.823 0.512 0.000 0.985 277 V HN 0.493 nan 8.190 nan 0.000 0.438 278 V N 6.431 126.459 119.914 0.190 0.000 2.487 278 V HA 0.570 4.689 4.120 -0.002 0.000 0.298 278 V C -0.433 175.916 176.094 0.425 0.000 1.028 278 V CA -0.420 62.014 62.300 0.224 0.000 0.860 278 V CB 1.848 33.747 31.823 0.126 0.000 0.991 278 V HN 0.698 nan 8.190 nan 0.000 0.427 279 I N 5.451 126.369 120.570 0.579 0.000 2.436 279 I HA 0.686 4.855 4.170 -0.002 0.000 0.289 279 I C -0.190 176.258 176.117 0.552 0.000 1.010 279 I CA -0.233 61.379 61.300 0.519 0.000 1.098 279 I CB 1.712 39.994 38.000 0.469 0.000 1.266 279 I HN 1.019 nan 8.210 nan 0.000 0.434 280 H N 1.248 120.477 119.070 0.265 0.000 3.110 280 H HA 0.534 5.089 4.556 -0.002 0.000 0.277 280 H C -0.136 175.281 175.328 0.148 0.000 1.571 280 H CA -0.276 55.912 56.048 0.233 0.000 1.206 280 H CB 1.258 31.133 29.762 0.189 0.000 1.852 280 H HN 0.333 nan 8.280 nan 0.000 0.629 281 T N -2.315 112.270 114.554 0.052 0.000 3.043 281 T HA 0.348 4.697 4.350 -0.002 0.000 0.272 281 T C -0.147 174.564 174.700 0.018 0.000 0.990 281 T CA -0.145 61.963 62.100 0.013 0.000 0.897 281 T CB -0.187 68.755 68.868 0.124 0.000 1.111 281 T HN 0.390 nan 8.240 nan 0.000 0.529 282 S N 2.877 118.545 115.700 -0.052 0.000 2.480 282 S HA 0.422 4.890 4.470 -0.002 0.000 0.286 282 S C 0.178 174.753 174.600 -0.042 0.000 1.180 282 S CA -0.813 57.246 58.200 -0.235 0.000 1.075 282 S CB 0.645 63.275 63.200 -0.949 0.000 0.996 282 S HN 0.391 nan 8.310 nan 0.000 0.487 283 N N 1.853 120.474 118.700 -0.132 0.000 2.344 283 N HA 0.036 4.774 4.740 -0.002 0.000 0.236 283 N C -0.380 175.215 175.510 0.140 0.000 1.279 283 N CA 0.263 53.280 53.050 -0.055 0.000 0.882 283 N CB 0.372 38.784 38.487 -0.124 0.000 1.110 283 N HN 0.506 nan 8.380 nan 0.000 0.436 284 L N 3.041 124.310 121.223 0.076 0.000 2.466 284 L HA 0.370 4.709 4.340 -0.002 0.000 0.248 284 L C 0.226 177.123 176.870 0.046 0.000 1.240 284 L CA -0.174 54.842 54.840 0.292 0.000 1.180 284 L CB -0.881 41.345 42.059 0.278 0.000 1.413 284 L HN 0.370 nan 8.230 nan 0.000 0.406 285 I N -4.592 115.753 120.570 -0.375 0.000 2.827 285 I HA 0.285 4.453 4.170 -0.002 0.000 0.298 285 I C 1.077 176.494 176.117 -1.165 0.000 1.235 285 I CA -0.839 60.054 61.300 -0.678 0.000 1.021 285 I CB 1.737 39.572 38.000 -0.274 0.000 1.259 285 I HN 0.171 nan 8.210 nan 0.000 0.427 286 H N 4.569 122.749 119.070 -1.483 0.000 2.352 286 H HA -0.141 4.414 4.556 -0.002 0.000 0.299 286 H C 1.713 176.847 175.328 -0.323 0.000 1.097 286 H CA 2.748 58.140 56.048 -1.094 0.000 1.311 286 H CB 0.392 29.782 29.762 -0.620 0.000 1.377 286 H HN 0.864 nan 8.280 nan 0.000 0.504 287 A N 0.539 123.212 122.820 -0.246 0.000 2.019 287 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 287 A C 1.922 179.415 177.584 -0.152 0.000 1.164 287 A CA 1.753 53.718 52.037 -0.119 0.000 0.644 287 A CB -0.350 18.630 19.000 -0.033 0.000 0.805 287 A HN 0.452 nan 8.150 nan 0.000 0.449 288 D N -2.481 117.798 120.400 -0.201 0.000 2.347 288 D HA -0.007 4.632 4.640 -0.002 0.000 0.215 288 D C 0.627 176.727 176.300 -0.334 0.000 0.976 288 D CA 0.659 54.470 54.000 -0.314 0.000 0.884 288 D CB -0.077 40.460 40.800 -0.438 0.000 0.915 288 D HN 0.741 nan 8.370 nan 0.000 0.526 289 W N -1.448 119.737 121.300 -0.192 0.000 2.862 289 W HA 0.222 4.881 4.660 -0.002 0.000 0.376 289 W C 1.596 178.127 176.519 0.021 0.000 1.028 289 W CA -0.440 56.866 57.345 -0.066 0.000 1.757 289 W CB 0.020 29.460 29.460 -0.033 0.000 1.128 289 W HN 0.009 nan 8.180 nan 0.000 0.566 290 H N 0.439 119.489 119.070 -0.033 0.000 2.297 290 H HA 0.173 4.728 4.556 -0.002 0.000 0.317 290 H C 1.159 176.490 175.328 0.004 0.000 1.062 290 H CA 1.677 57.693 56.048 -0.055 0.000 1.431 290 H CB 0.326 29.970 29.762 -0.197 0.000 1.452 290 H HN -0.036 nan 8.280 nan 0.000 0.565 291 Q N 0.411 120.151 119.800 -0.099 0.000 2.106 291 Q HA 0.237 4.576 4.340 -0.002 0.000 0.273 291 Q C -0.743 175.188 176.000 -0.116 0.000 0.853 291 Q CA -0.193 55.515 55.803 -0.159 0.000 1.118 291 Q CB 1.598 30.237 28.738 -0.166 0.000 1.240 291 Q HN 0.213 nan 8.270 nan 0.000 0.445 292 K N 1.026 121.357 120.400 -0.115 0.000 2.156 292 K HA 0.407 4.726 4.320 -0.002 0.000 0.254 292 K C -0.293 176.228 176.600 -0.131 0.000 0.950 292 K CA -0.539 55.657 56.287 -0.153 0.000 0.849 292 K CB 1.863 34.257 32.500 -0.176 0.000 1.100 292 K HN -0.128 nan 8.250 nan 0.000 0.434 293 T N 3.666 118.126 114.554 -0.157 0.000 2.727 293 T HA 0.128 4.477 4.350 -0.002 0.000 0.295 293 T C -0.154 174.498 174.700 -0.080 0.000 0.915 293 T CA -0.290 61.764 62.100 -0.076 0.000 1.066 293 T CB 0.329 69.212 68.868 0.026 0.000 0.891 293 T HN 0.266 nan 8.240 nan 0.000 0.516 294 Q N 1.568 121.332 119.800 -0.060 0.000 2.433 294 Q HA 0.654 4.993 4.340 -0.002 0.000 0.279 294 Q C -0.047 175.973 176.000 0.034 0.000 1.105 294 Q CA -1.016 54.763 55.803 -0.041 0.000 0.815 294 Q CB 2.760 31.373 28.738 -0.207 0.000 1.403 294 Q HN 0.735 nan 8.270 nan 0.000 0.435 295 G N 0.639 109.531 108.800 0.154 0.000 2.432 295 G HA2 0.777 4.735 3.960 -0.002 0.000 0.331 295 G HA3 0.777 4.735 3.960 -0.002 0.000 0.331 295 G C -0.822 174.279 174.900 0.335 0.000 1.170 295 G CA -0.463 44.807 45.100 0.283 0.000 0.943 295 G HN 0.437 nan 8.290 nan 0.000 0.483 296 I N 0.111 120.906 120.570 0.375 0.000 2.607 296 I HA 0.319 4.487 4.170 -0.002 0.000 0.290 296 I C -1.557 174.974 176.117 0.691 0.000 1.129 296 I CA -0.580 60.999 61.300 0.465 0.000 1.042 296 I CB 2.816 40.993 38.000 0.295 0.000 1.242 296 I HN 0.628 nan 8.210 nan 0.000 0.421 297 W N 8.040 129.660 121.300 0.533 0.000 2.475 297 W HA 0.696 5.355 4.660 -0.002 0.000 0.317 297 W C -1.854 174.908 176.519 0.406 0.000 1.046 297 W CA -0.667 57.009 57.345 0.551 0.000 1.215 297 W CB 1.052 30.822 29.460 0.516 0.000 1.335 297 W HN 0.250 nan 8.180 nan 0.000 0.471 298 L N 7.055 128.030 121.223 -0.413 0.000 2.287 298 L HA 0.322 4.660 4.340 -0.002 0.000 0.287 298 L C 0.922 177.039 176.870 -1.256 0.000 1.022 298 L CA -0.876 53.615 54.840 -0.582 0.000 0.814 298 L CB 1.249 43.232 42.059 -0.128 0.000 1.217 298 L HN 0.633 nan 8.230 nan 0.000 0.420 299 S N 4.223 119.096 115.700 -1.377 0.000 2.580 299 S HA 0.378 4.846 4.470 -0.002 0.000 0.266 299 S C -2.244 171.977 174.600 -0.631 0.000 1.354 299 S CA -1.018 56.533 58.200 -1.082 0.000 1.008 299 S CB 0.375 63.184 63.200 -0.653 0.000 0.898 299 S HN 0.379 nan 8.310 nan 0.000 0.555 300 P HA 0.175 nan 4.420 nan 0.000 0.273 300 P C -0.428 176.526 177.300 -0.577 0.000 1.250 300 P CA -0.737 62.109 63.100 -0.423 0.000 0.793 300 P CB 0.149 31.697 31.700 -0.253 0.000 1.011 301 L N 1.898 122.946 121.223 -0.293 0.000 2.456 301 L HA 0.131 4.469 4.340 -0.002 0.000 0.277 301 L C -0.811 176.010 176.870 -0.082 0.000 1.124 301 L CA -0.104 54.644 54.840 -0.152 0.000 0.880 301 L CB -1.569 40.462 42.059 -0.046 0.000 1.192 301 L HN 0.115 nan 8.230 nan 0.000 0.463 302 Y N 7.288 127.652 120.300 0.107 0.000 2.365 302 Y HA 0.409 4.958 4.550 -0.002 0.000 0.340 302 Y C -1.846 174.179 175.900 0.208 0.000 1.016 302 Y CA -2.954 55.226 58.100 0.134 0.000 1.196 302 Y CB -0.086 38.454 38.460 0.134 0.000 1.167 302 Y HN 0.562 nan 8.280 nan 0.000 0.509 303 P HA 0.123 nan 4.420 nan 0.000 0.274 303 P C -0.226 177.242 177.300 0.281 0.000 1.231 303 P CA -0.561 62.695 63.100 0.259 0.000 0.790 303 P CB 0.993 32.786 31.700 0.155 0.000 0.951 304 R N 1.850 122.443 120.500 0.155 0.000 2.543 304 R HA 0.250 4.589 4.340 -0.002 0.000 0.277 304 R C 0.161 176.418 176.300 -0.072 0.000 1.074 304 R CA -0.433 55.573 56.100 -0.156 0.000 1.076 304 R CB -0.134 30.055 30.300 -0.185 0.000 0.993 304 R HN 0.447 nan 8.270 nan 0.000 0.459 305 I N 3.611 124.116 120.570 -0.109 0.000 2.471 305 I HA 0.054 4.222 4.170 -0.002 0.000 0.286 305 I C 0.619 176.705 176.117 -0.052 0.000 1.079 305 I CA -0.106 61.168 61.300 -0.044 0.000 1.398 305 I CB 1.211 39.197 38.000 -0.024 0.000 1.403 305 I HN 0.719 nan 8.210 nan 0.000 0.530 306 A N 4.478 127.277 122.820 -0.036 0.000 2.558 306 A HA 0.046 4.365 4.320 -0.002 0.000 0.262 306 A C 1.450 178.996 177.584 -0.062 0.000 1.049 306 A CA 0.739 52.751 52.037 -0.042 0.000 0.804 306 A CB -0.678 18.301 19.000 -0.036 0.000 0.957 306 A HN 0.976 nan 8.150 nan 0.000 0.520 307 D N 2.522 122.889 120.400 -0.055 0.000 2.292 307 D HA -0.049 4.590 4.640 -0.002 0.000 0.205 307 D C 1.372 177.628 176.300 -0.074 0.000 0.994 307 D CA 1.725 55.691 54.000 -0.056 0.000 0.897 307 D CB -0.252 40.525 40.800 -0.039 0.000 0.907 307 D HN 1.061 nan 8.370 nan 0.000 0.467 308 G N -1.653 107.094 108.800 -0.088 0.000 3.707 308 G HA2 0.435 4.393 3.960 -0.002 0.000 0.286 308 G HA3 0.435 4.393 3.960 -0.002 0.000 0.286 308 G C 0.270 175.027 174.900 -0.238 0.000 1.112 308 G CA 0.833 45.861 45.100 -0.121 0.000 0.861 308 G HN 0.529 nan 8.290 nan 0.000 0.534 309 T N -0.212 114.166 114.554 -0.293 0.000 2.883 309 T HA 0.490 4.839 4.350 -0.002 0.000 0.301 309 T C -1.641 172.797 174.700 -0.437 0.000 1.158 309 T CA -0.632 61.203 62.100 -0.442 0.000 1.007 309 T CB 1.063 69.823 68.868 -0.180 0.000 1.186 309 T HN 0.274 nan 8.240 nan 0.000 0.499 310 H N 2.316 121.396 119.070 0.016 0.000 2.691 310 H HA 0.648 5.203 4.556 -0.002 0.000 0.281 310 H C -0.213 175.130 175.328 0.025 0.000 1.121 310 H CA -0.854 55.205 56.048 0.018 0.000 1.254 310 H CB 0.290 30.062 29.762 0.016 0.000 1.390 310 H HN 0.542 nan 8.280 nan 0.000 0.491 311 K N -0.285 120.178 120.400 0.105 0.000 2.532 311 K HA 0.431 4.750 4.320 -0.002 0.000 0.265 311 K C 0.139 176.789 176.600 0.083 0.000 0.948 311 K CA -0.763 55.577 56.287 0.088 0.000 0.842 311 K CB 1.740 34.279 32.500 0.065 0.000 1.392 311 K HN 0.355 nan 8.250 nan 0.000 0.436 312 S N 0.514 116.265 115.700 0.084 0.000 2.395 312 S HA 0.098 4.566 4.470 -0.002 0.000 0.225 312 S C 1.552 176.204 174.600 0.087 0.000 1.027 312 S CA 0.739 58.995 58.200 0.092 0.000 0.965 312 S CB -0.709 62.545 63.200 0.090 0.000 0.812 312 S HN 1.518 nan 8.310 nan 0.000 0.482 313 G N 0.784 109.626 108.800 0.071 0.000 2.160 313 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.251 313 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.251 313 G C -0.179 174.748 174.900 0.045 0.000 1.008 313 G CA 0.422 45.557 45.100 0.059 0.000 0.724 313 G HN 0.734 nan 8.290 nan 0.000 0.514 314 E N 0.799 121.034 120.200 0.058 0.000 2.277 314 E HA 0.665 5.014 4.350 -0.002 0.000 0.274 314 E C 0.747 177.364 176.600 0.029 0.000 1.022 314 E CA 0.146 56.584 56.400 0.062 0.000 0.853 314 E CB 0.941 30.703 29.700 0.104 0.000 1.086 314 E HN 0.592 nan 8.360 nan 0.000 0.397 315 S N 3.089 118.790 115.700 0.002 0.000 2.687 315 S HA 0.478 4.947 4.470 -0.002 0.000 0.283 315 S C -1.781 172.707 174.600 -0.186 0.000 1.170 315 S CA -1.139 57.023 58.200 -0.063 0.000 1.008 315 S CB 1.304 64.465 63.200 -0.065 0.000 1.026 315 S HN 0.453 nan 8.310 nan 0.000 0.541 316 P HA -0.063 nan 4.420 nan 0.000 0.221 316 P C 1.264 178.248 177.300 -0.528 0.000 1.145 316 P CA 1.435 64.355 63.100 -0.300 0.000 0.795 316 P CB -0.614 30.990 31.700 -0.159 0.000 0.775 317 T N -6.008 108.217 114.554 -0.548 0.000 3.081 317 T HA 0.037 4.386 4.350 -0.002 0.000 0.250 317 T C 0.520 174.983 174.700 -0.395 0.000 1.100 317 T CA 0.051 61.658 62.100 -0.821 0.000 1.038 317 T CB -1.122 67.033 68.868 -1.189 0.000 0.962 317 T HN 0.205 nan 8.240 nan 0.000 0.516 318 H N -1.702 117.323 119.070 -0.075 0.000 2.992 318 H HA -0.182 4.372 4.556 -0.002 0.000 0.266 318 H C 0.639 175.980 175.328 0.022 0.000 1.200 318 H CA 0.510 56.558 56.048 0.000 0.000 1.135 318 H CB -2.404 27.371 29.762 0.022 0.000 1.282 318 H HN 0.401 nan 8.280 nan 0.000 0.351 319 F N 1.822 121.733 119.950 -0.065 0.000 2.065 319 F HA -0.272 4.253 4.527 -0.002 0.000 0.298 319 F C 2.542 178.335 175.800 -0.013 0.000 1.112 319 F CA 2.452 60.419 58.000 -0.055 0.000 1.212 319 F CB -0.133 38.821 39.000 -0.077 0.000 0.975 319 F HN 0.241 nan 8.300 nan 0.000 0.476 320 K N 0.319 120.821 120.400 0.170 0.000 2.001 320 K HA -0.229 4.090 4.320 -0.002 0.000 0.214 320 K C 2.196 178.781 176.600 -0.024 0.000 1.050 320 K CA 1.705 58.022 56.287 0.051 0.000 0.934 320 K CB -0.648 31.875 32.500 0.039 0.000 0.718 320 K HN 0.290 nan 8.250 nan 0.000 0.443 321 A N 1.040 123.871 122.820 0.018 0.000 1.978 321 A HA -0.206 4.113 4.320 -0.002 0.000 0.220 321 A C 1.738 179.310 177.584 -0.019 0.000 1.170 321 A CA 1.974 54.014 52.037 0.007 0.000 0.636 321 A CB -0.840 18.179 19.000 0.031 0.000 0.810 321 A HN 0.619 nan 8.150 nan 0.000 0.448 322 N N -0.685 117.983 118.700 -0.055 0.000 2.142 322 N HA -0.104 4.635 4.740 -0.002 0.000 0.186 322 N C 1.667 177.132 175.510 -0.075 0.000 1.023 322 N CA 1.111 54.109 53.050 -0.087 0.000 0.852 322 N CB -0.195 38.215 38.487 -0.127 0.000 0.998 322 N HN 0.393 nan 8.380 nan 0.000 0.424 323 L N 1.592 122.684 121.223 -0.219 0.000 2.017 323 L HA -0.053 4.286 4.340 -0.002 0.000 0.208 323 L C 1.853 178.760 176.870 0.061 0.000 1.073 323 L CA 1.373 56.126 54.840 -0.145 0.000 0.745 323 L CB -0.407 41.474 42.059 -0.296 0.000 0.894 323 L HN 0.169 nan 8.230 nan 0.000 0.432 324 I N -1.099 119.480 120.570 0.016 0.000 2.208 324 I HA -0.323 3.845 4.170 -0.002 0.000 0.245 324 I C 2.373 178.571 176.117 0.135 0.000 1.097 324 I CA 1.431 62.760 61.300 0.048 0.000 1.363 324 I CB -0.358 37.607 38.000 -0.058 0.000 1.051 324 I HN 0.235 nan 8.210 nan 0.000 0.413 325 S N -0.242 115.549 115.700 0.151 0.000 2.368 325 S HA -0.230 4.239 4.470 -0.002 0.000 0.224 325 S C 1.931 176.779 174.600 0.412 0.000 1.029 325 S CA 1.219 59.562 58.200 0.238 0.000 0.988 325 S CB -0.466 62.831 63.200 0.161 0.000 0.838 325 S HN 0.452 nan 8.310 nan 0.000 0.462 326 Y N 2.449 122.951 120.300 0.336 0.000 2.081 326 Y HA -0.154 4.394 4.550 -0.002 0.000 0.280 326 Y C 1.868 178.002 175.900 0.390 0.000 1.163 326 Y CA 1.451 59.793 58.100 0.403 0.000 1.135 326 Y CB -0.528 38.089 38.460 0.260 0.000 0.970 326 Y HN 0.146 nan 8.280 nan 0.000 0.498 327 L N -0.988 120.380 121.223 0.242 0.000 2.141 327 L HA -0.212 4.127 4.340 -0.002 0.000 0.209 327 L C 2.267 179.258 176.870 0.202 0.000 1.094 327 L CA 1.673 56.602 54.840 0.149 0.000 0.763 327 L CB -0.843 41.307 42.059 0.152 0.000 0.908 327 L HN 0.218 nan 8.230 nan 0.000 0.437 328 T N -0.094 114.585 114.554 0.208 0.000 2.867 328 T HA -0.091 4.258 4.350 -0.002 0.000 0.268 328 T C 1.977 176.796 174.700 0.198 0.000 1.057 328 T CA 1.119 63.337 62.100 0.196 0.000 1.136 328 T CB -0.100 68.881 68.868 0.188 0.000 0.874 328 T HN 0.437 nan 8.240 nan 0.000 0.466 329 A N 0.096 123.028 122.820 0.186 0.000 2.070 329 A HA -0.046 4.273 4.320 -0.002 0.000 0.220 329 A C 1.827 179.460 177.584 0.081 0.000 1.159 329 A CA 1.053 53.143 52.037 0.087 0.000 0.656 329 A CB -0.806 18.122 19.000 -0.120 0.000 0.800 329 A HN 0.555 nan 8.150 nan 0.000 0.453 330 Y N -1.046 119.263 120.300 0.014 0.000 2.373 330 Y HA -0.051 4.498 4.550 -0.002 0.000 0.293 330 Y C 1.096 177.022 175.900 0.042 0.000 1.129 330 Y CA 0.915 59.046 58.100 0.051 0.000 1.226 330 Y CB -0.193 38.264 38.460 -0.006 0.000 1.000 330 Y HN 0.434 nan 8.280 nan 0.000 0.549 331 N N -0.660 118.168 118.700 0.213 0.000 2.740 331 N HA -0.178 4.561 4.740 -0.002 0.000 0.248 331 N C -1.031 174.548 175.510 0.116 0.000 1.062 331 N CA 0.699 53.832 53.050 0.137 0.000 0.704 331 N CB -1.050 37.495 38.487 0.098 0.000 0.968 331 N HN 0.317 nan 8.380 nan 0.000 0.547 332 A N -0.446 122.448 122.820 0.122 0.000 2.318 332 A HA 0.682 5.001 4.320 -0.002 0.000 0.317 332 A C -1.239 176.381 177.584 0.060 0.000 1.159 332 A CA -1.330 50.753 52.037 0.077 0.000 0.799 332 A CB 1.258 20.291 19.000 0.055 0.000 1.194 332 A HN 0.003 nan 8.150 nan 0.000 0.479 333 P HA -0.216 nan 4.420 nan 0.000 0.215 333 P C 1.657 178.988 177.300 0.051 0.000 1.157 333 P CA 2.371 65.499 63.100 0.045 0.000 0.874 333 P CB 0.086 31.806 31.700 0.034 0.000 0.790 334 S N -1.282 114.447 115.700 0.047 0.000 2.453 334 S HA -0.033 4.436 4.470 -0.002 0.000 0.231 334 S C 1.904 176.602 174.600 0.163 0.000 1.005 334 S CA 0.742 58.989 58.200 0.077 0.000 0.949 334 S CB -1.381 61.855 63.200 0.060 0.000 0.774 334 S HN 0.081 nan 8.310 nan 0.000 0.510 335 L N 0.403 121.698 121.223 0.121 0.000 2.240 335 L HA 0.126 4.465 4.340 -0.002 0.000 0.211 335 L C 2.674 179.667 176.870 0.205 0.000 1.106 335 L CA 0.888 55.837 54.840 0.181 0.000 0.793 335 L CB -0.379 41.691 42.059 0.019 0.000 0.927 335 L HN 0.253 nan 8.230 nan 0.000 0.446 336 K N 0.758 121.238 120.400 0.134 0.000 2.103 336 K HA -0.205 4.114 4.320 -0.002 0.000 0.207 336 K C 1.959 178.622 176.600 0.105 0.000 1.048 336 K CA 1.427 57.786 56.287 0.121 0.000 0.930 336 K CB -0.037 32.515 32.500 0.087 0.000 0.716 336 K HN 0.208 nan 8.250 nan 0.000 0.444 337 E N -0.755 119.477 120.200 0.053 0.000 2.077 337 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 337 E C 2.118 178.642 176.600 -0.126 0.000 0.989 337 E CA 1.361 57.718 56.400 -0.072 0.000 0.800 337 E CB -0.485 29.109 29.700 -0.176 0.000 0.746 337 E HN 0.503 nan 8.360 nan 0.000 0.452 338 W N 1.021 122.362 121.300 0.067 0.000 2.436 338 W HA 0.056 4.714 4.660 -0.002 0.000 0.284 338 W C 2.286 178.861 176.519 0.093 0.000 1.225 338 W CA 0.144 57.539 57.345 0.084 0.000 1.271 338 W CB -0.285 29.236 29.460 0.102 0.000 1.114 338 W HN -0.028 nan 8.180 nan 0.000 0.559 339 I N 0.190 120.930 120.570 0.283 0.000 2.286 339 I HA -0.296 3.872 4.170 -0.002 0.000 0.248 339 I C 1.726 177.971 176.117 0.213 0.000 1.115 339 I CA 1.362 62.780 61.300 0.198 0.000 1.392 339 I CB -0.358 37.754 38.000 0.186 0.000 1.065 339 I HN -0.123 nan 8.210 nan 0.000 0.418 340 D N 0.091 120.620 120.400 0.216 0.000 2.183 340 D HA -0.100 4.539 4.640 -0.002 0.000 0.203 340 D C 2.342 178.751 176.300 0.183 0.000 0.969 340 D CA 0.941 55.074 54.000 0.222 0.000 0.842 340 D CB -0.179 40.684 40.800 0.105 0.000 0.957 340 D HN 0.133 nan 8.370 nan 0.000 0.484 341 V N 1.088 121.077 119.914 0.126 0.000 2.343 341 V HA -0.198 3.921 4.120 -0.002 0.000 0.247 341 V C 2.463 178.763 176.094 0.344 0.000 1.051 341 V CA 1.076 63.483 62.300 0.178 0.000 1.036 341 V CB -0.323 31.528 31.823 0.045 0.000 0.654 341 V HN 0.186 nan 8.190 nan 0.000 0.451 342 I N -0.964 119.759 120.570 0.255 0.000 2.315 342 I HA -0.215 3.953 4.170 -0.002 0.000 0.248 342 I C 2.567 178.781 176.117 0.163 0.000 1.117 342 I CA 1.229 62.645 61.300 0.194 0.000 1.404 342 I CB -0.566 37.495 38.000 0.102 0.000 1.071 342 I HN 0.367 nan 8.210 nan 0.000 0.419 343 H N 1.512 120.673 119.070 0.151 0.000 2.387 343 H HA -0.122 4.433 4.556 -0.002 0.000 0.299 343 H C 1.967 177.343 175.328 0.079 0.000 1.099 343 H CA 1.163 57.272 56.048 0.101 0.000 1.315 343 H CB 0.008 29.816 29.762 0.076 0.000 1.380 343 H HN 0.230 nan 8.280 nan 0.000 0.513 344 K N 0.738 121.259 120.400 0.201 0.000 2.439 344 K HA -0.022 4.297 4.320 -0.002 0.000 0.197 344 K C 0.151 176.672 176.600 -0.132 0.000 1.041 344 K CA 0.361 56.653 56.287 0.009 0.000 0.970 344 K CB -0.002 32.448 32.500 -0.083 0.000 0.773 344 K HN 0.429 nan 8.250 nan 0.000 0.479 345 H N -0.200 118.921 119.070 0.085 0.000 2.533 345 H HA 0.155 4.709 4.556 -0.002 0.000 0.343 345 H C -0.632 174.719 175.328 0.039 0.000 1.160 345 H CA -0.774 55.321 56.048 0.079 0.000 1.218 345 H CB 1.275 31.103 29.762 0.111 0.000 1.566 345 H HN -0.165 nan 8.280 nan 0.000 0.522 346 D N 2.277 122.780 120.400 0.172 0.000 2.411 346 D HA 0.075 4.713 4.640 -0.002 0.000 0.225 346 D C -0.333 176.000 176.300 0.056 0.000 1.156 346 D CA -0.168 53.895 54.000 0.104 0.000 0.874 346 D CB 0.499 41.368 40.800 0.116 0.000 1.034 346 D HN 0.324 nan 8.370 nan 0.000 0.502 347 L N 2.917 124.071 121.223 -0.114 0.000 2.818 347 L HA 0.076 4.415 4.340 -0.002 0.000 0.243 347 L C 2.150 178.990 176.870 -0.051 0.000 1.185 347 L CA 0.105 54.709 54.840 -0.393 0.000 0.988 347 L CB -0.125 41.580 42.059 -0.589 0.000 1.292 347 L HN 0.374 nan 8.230 nan 0.000 0.519 348 S N -1.548 114.176 115.700 0.040 0.000 2.442 348 S HA -0.112 4.357 4.470 -0.002 0.000 0.236 348 S C 1.510 176.149 174.600 0.064 0.000 1.007 348 S CA 0.807 59.035 58.200 0.047 0.000 0.965 348 S CB -0.149 63.080 63.200 0.049 0.000 0.773 348 S HN 0.409 nan 8.310 nan 0.000 0.504 349 E N 1.658 121.935 120.200 0.128 0.000 2.481 349 E HA 0.068 4.417 4.350 -0.002 0.000 0.195 349 E C 0.004 176.671 176.600 0.112 0.000 1.047 349 E CA 0.218 56.685 56.400 0.112 0.000 0.867 349 E CB -0.359 29.412 29.700 0.118 0.000 0.858 349 E HN 0.521 nan 8.360 nan 0.000 0.513 350 T N 2.506 117.138 114.554 0.130 0.000 2.867 350 T HA 0.014 4.363 4.350 -0.002 0.000 0.297 350 T C 1.030 175.699 174.700 -0.052 0.000 0.989 350 T CA 0.159 62.288 62.100 0.050 0.000 1.159 350 T CB -0.020 68.774 68.868 -0.123 0.000 0.928 350 T HN 0.345 nan 8.240 nan 0.000 0.538 351 N N 0.799 119.487 118.700 -0.019 0.000 2.200 351 N HA 0.239 4.977 4.740 -0.002 0.000 0.224 351 N C 0.083 175.537 175.510 -0.094 0.000 1.179 351 N CA -0.507 52.519 53.050 -0.040 0.000 0.877 351 N CB 0.499 39.023 38.487 0.062 0.000 1.072 351 N HN 0.439 nan 8.380 nan 0.000 0.519 352 V N -2.317 117.440 119.914 -0.261 0.000 2.919 352 V HA 0.580 4.699 4.120 -0.002 0.000 0.316 352 V C -1.100 174.799 176.094 -0.324 0.000 1.077 352 V CA -1.071 61.012 62.300 -0.361 0.000 0.977 352 V CB 0.873 32.207 31.823 -0.815 0.000 1.039 352 V HN -0.041 nan 8.190 nan 0.000 0.441 353 Y N 1.823 122.029 120.300 -0.157 0.000 2.342 353 Y HA 0.652 5.200 4.550 -0.002 0.000 0.334 353 Y C 0.008 175.872 175.900 -0.060 0.000 1.067 353 Y CA -0.520 57.546 58.100 -0.058 0.000 1.128 353 Y CB 1.803 40.205 38.460 -0.098 0.000 1.200 353 Y HN 0.679 nan 8.280 nan 0.000 0.464 354 L N 5.165 126.454 121.223 0.111 0.000 2.319 354 L HA 0.425 4.763 4.340 -0.002 0.000 0.280 354 L C -0.828 176.022 176.870 -0.034 0.000 1.099 354 L CA 0.121 54.928 54.840 -0.055 0.000 0.828 354 L CB 0.023 41.876 42.059 -0.344 0.000 1.150 354 L HN 0.482 nan 8.230 nan 0.000 0.442 355 I N 5.375 125.920 120.570 -0.041 0.000 2.420 355 I HA 0.447 4.616 4.170 -0.002 0.000 0.282 355 I C 0.444 176.547 176.117 -0.023 0.000 1.019 355 I CA -0.408 60.889 61.300 -0.005 0.000 1.130 355 I CB 1.393 39.412 38.000 0.032 0.000 1.262 355 I HN 0.711 nan 8.210 nan 0.000 0.454 356 G N 3.455 112.303 108.800 0.079 0.000 2.454 356 G HA2 0.661 4.619 3.960 -0.002 0.000 0.329 356 G HA3 0.661 4.619 3.960 -0.002 0.000 0.329 356 G C -1.005 174.061 174.900 0.278 0.000 1.177 356 G CA -0.341 44.844 45.100 0.142 0.000 0.951 356 G HN 0.464 nan 8.290 nan 0.000 0.485 357 S N -0.928 114.847 115.700 0.124 0.000 2.536 357 S HA 0.846 5.315 4.470 -0.002 0.000 0.298 357 S C -0.484 173.998 174.600 -0.196 0.000 1.083 357 S CA -0.460 57.740 58.200 -0.000 0.000 0.995 357 S CB 2.117 65.253 63.200 -0.106 0.000 1.058 357 S HN 0.684 nan 8.310 nan 0.000 0.488 358 T N 3.019 117.258 114.554 -0.526 0.000 2.982 358 T HA 0.526 4.875 4.350 -0.002 0.000 0.321 358 T C -3.061 171.287 174.700 -0.586 0.000 1.229 358 T CA -1.385 60.200 62.100 -0.859 0.000 1.044 358 T CB 1.537 69.579 68.868 -1.376 0.000 1.184 358 T HN 0.204 nan 8.240 nan 0.000 0.477 359 P HA 0.580 nan 4.420 nan 0.000 0.276 359 P C -0.112 177.046 177.300 -0.236 0.000 1.230 359 P CA 0.356 63.231 63.100 -0.374 0.000 0.776 359 P CB 0.892 32.337 31.700 -0.426 0.000 0.888 360 G N 2.027 110.696 108.800 -0.218 0.000 2.324 360 G HA2 0.330 4.289 3.960 -0.002 0.000 0.293 360 G HA3 0.330 4.289 3.960 -0.002 0.000 0.293 360 G C -1.783 172.729 174.900 -0.646 0.000 1.297 360 G CA -0.895 43.858 45.100 -0.578 0.000 0.853 360 G HN 0.386 nan 8.290 nan 0.000 0.535 361 R N -0.437 119.572 120.500 -0.819 0.000 2.409 361 R HA 0.604 4.942 4.340 -0.002 0.000 0.313 361 R C -1.440 174.502 176.300 -0.597 0.000 0.953 361 R CA -0.415 55.391 56.100 -0.489 0.000 0.849 361 R CB 1.335 31.483 30.300 -0.254 0.000 1.171 361 R HN 0.285 nan 8.270 nan 0.000 0.458 362 F N 1.516 121.455 119.950 -0.018 0.000 2.495 362 F HA 0.448 4.974 4.527 -0.002 0.000 0.327 362 F C 0.356 176.122 175.800 -0.056 0.000 1.103 362 F CA -0.589 57.409 58.000 -0.003 0.000 0.949 362 F CB 1.997 41.033 39.000 0.060 0.000 1.142 362 F HN 0.248 nan 8.300 nan 0.000 0.457 363 Q N 0.729 120.601 119.800 0.119 0.000 2.544 363 Q HA 0.700 5.038 4.340 -0.002 0.000 0.291 363 Q C 0.332 176.348 176.000 0.026 0.000 1.068 363 Q CA -0.704 55.117 55.803 0.030 0.000 0.785 363 Q CB 2.656 31.397 28.738 0.005 0.000 1.481 363 Q HN 0.885 nan 8.270 nan 0.000 0.430 364 G N 1.074 109.872 108.800 -0.003 0.000 2.556 364 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.283 364 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.283 364 G C 0.802 175.694 174.900 -0.013 0.000 1.177 364 G CA 0.539 45.638 45.100 -0.003 0.000 0.978 364 G HN 1.018 nan 8.290 nan 0.000 0.554 365 S N 0.032 115.726 115.700 -0.011 0.000 2.481 365 S HA 0.008 4.477 4.470 -0.002 0.000 0.231 365 S C 2.000 176.572 174.600 -0.047 0.000 0.996 365 S CA 1.770 59.954 58.200 -0.027 0.000 0.942 365 S CB -0.032 63.151 63.200 -0.029 0.000 0.768 365 S HN 0.723 nan 8.310 nan 0.000 0.520 366 Q N 0.807 120.599 119.800 -0.013 0.000 2.297 366 Q HA 0.057 4.396 4.340 -0.002 0.000 0.204 366 Q C 1.996 177.962 176.000 -0.057 0.000 0.962 366 Q CA 0.623 56.424 55.803 -0.004 0.000 0.879 366 Q CB -0.191 28.646 28.738 0.165 0.000 0.947 366 Q HN 0.598 nan 8.270 nan 0.000 0.462 367 K N 0.895 121.260 120.400 -0.059 0.000 2.127 367 K HA -0.201 4.118 4.320 -0.002 0.000 0.208 367 K C 1.011 177.501 176.600 -0.182 0.000 1.047 367 K CA 1.514 57.684 56.287 -0.195 0.000 0.927 367 K CB 0.089 32.380 32.500 -0.348 0.000 0.716 367 K HN 0.180 nan 8.250 nan 0.000 0.450 368 D N -0.349 119.985 120.400 -0.109 0.000 2.363 368 D HA -0.054 4.585 4.640 -0.002 0.000 0.220 368 D C 1.064 177.224 176.300 -0.234 0.000 0.994 368 D CA 0.616 54.575 54.000 -0.069 0.000 0.890 368 D CB -0.182 40.581 40.800 -0.062 0.000 0.906 368 D HN 0.327 nan 8.370 nan 0.000 0.530 369 N N -1.051 117.372 118.700 -0.462 0.000 2.354 369 N HA -0.019 4.720 4.740 -0.002 0.000 0.179 369 N C -0.154 174.714 175.510 -1.071 0.000 1.021 369 N CA 0.478 52.961 53.050 -0.945 0.000 0.887 369 N CB 0.406 38.058 38.487 -1.392 0.000 0.974 369 N HN 0.135 nan 8.380 nan 0.000 0.437 370 W N -0.561 120.588 121.300 -0.252 0.000 3.083 370 W HA 0.540 5.198 4.660 -0.003 0.000 0.333 370 W C 0.513 176.982 176.519 -0.083 0.000 1.217 370 W CA -0.671 56.539 57.345 -0.224 0.000 1.170 370 W CB 0.761 29.952 29.460 -0.449 0.000 1.437 370 W HN 0.014 nan 8.180 nan 0.000 0.557 371 G N 0.872 109.835 108.800 0.273 0.000 2.539 371 G HA2 -0.425 3.534 3.960 -0.002 0.000 0.256 371 G HA3 -0.425 3.534 3.960 -0.002 0.000 0.256 371 G C 0.428 175.630 174.900 0.504 0.000 1.233 371 G CA 0.972 46.287 45.100 0.359 0.000 0.936 371 G HN 1.328 nan 8.290 nan 0.000 0.571 372 H N -1.194 118.251 119.070 0.624 0.000 2.495 372 H HA 0.371 4.925 4.556 -0.002 0.000 0.287 372 H C 2.240 177.614 175.328 0.077 0.000 1.033 372 H CA 1.698 57.915 56.048 0.280 0.000 1.307 372 H CB -0.198 29.592 29.762 0.047 0.000 1.401 372 H HN 0.361 nan 8.280 nan 0.000 0.555 373 F N 1.182 120.955 119.950 -0.296 0.000 2.186 373 F HA -0.009 4.516 4.527 -0.003 0.000 0.299 373 F C 2.733 178.449 175.800 -0.140 0.000 1.090 373 F CA 1.256 59.131 58.000 -0.208 0.000 1.307 373 F CB -0.182 38.681 39.000 -0.229 0.000 1.019 373 F HN 0.145 nan 8.300 nan 0.000 0.489 374 R N 0.710 121.246 120.500 0.060 0.000 2.096 374 R HA -0.211 4.128 4.340 -0.002 0.000 0.240 374 R C 2.057 178.310 176.300 -0.079 0.000 1.139 374 R CA 1.714 57.793 56.100 -0.035 0.000 0.952 374 R CB -1.169 29.114 30.300 -0.029 0.000 0.854 374 R HN 0.307 nan 8.270 nan 0.000 0.436 375 L N 1.032 122.217 121.223 -0.062 0.000 2.017 375 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 375 L C 2.276 178.966 176.870 -0.300 0.000 1.073 375 L CA 2.351 57.070 54.840 -0.200 0.000 0.745 375 L CB -0.822 41.113 42.059 -0.207 0.000 0.894 375 L HN 0.359 nan 8.230 nan 0.000 0.432 376 K N -0.297 119.938 120.400 -0.275 0.000 2.034 376 K HA -0.326 3.993 4.320 -0.002 0.000 0.214 376 K C 2.312 178.755 176.600 -0.261 0.000 1.051 376 K CA 2.233 58.331 56.287 -0.316 0.000 0.931 376 K CB -0.258 31.992 32.500 -0.416 0.000 0.715 376 K HN 0.196 nan 8.250 nan 0.000 0.446 377 K N 0.857 121.138 120.400 -0.197 0.000 2.032 377 K HA -0.123 4.195 4.320 -0.002 0.000 0.209 377 K C 2.022 178.508 176.600 -0.191 0.000 1.048 377 K CA 1.756 57.946 56.287 -0.160 0.000 0.927 377 K CB -0.356 32.081 32.500 -0.104 0.000 0.712 377 K HN 0.276 nan 8.250 nan 0.000 0.441 378 L N 0.223 121.322 121.223 -0.207 0.000 2.083 378 L HA -0.133 4.205 4.340 -0.002 0.000 0.209 378 L C 2.298 179.001 176.870 -0.278 0.000 1.083 378 L CA 0.989 55.696 54.840 -0.222 0.000 0.752 378 L CB -0.346 41.514 42.059 -0.333 0.000 0.899 378 L HN 0.194 nan 8.230 nan 0.000 0.433 379 L N -0.375 120.640 121.223 -0.347 0.000 2.201 379 L HA -0.194 4.145 4.340 -0.002 0.000 0.212 379 L C 2.607 179.324 176.870 -0.255 0.000 1.105 379 L CA 1.040 55.670 54.840 -0.350 0.000 0.775 379 L CB -0.401 41.392 42.059 -0.444 0.000 0.913 379 L HN 0.250 nan 8.230 nan 0.000 0.440 380 K N 0.146 120.400 120.400 -0.244 0.000 2.057 380 K HA -0.164 4.155 4.320 -0.002 0.000 0.206 380 K C 1.464 177.920 176.600 -0.240 0.000 1.050 380 K CA 1.586 57.745 56.287 -0.212 0.000 0.935 380 K CB 0.164 32.550 32.500 -0.189 0.000 0.715 380 K HN 0.174 nan 8.250 nan 0.000 0.439 381 D N -0.873 119.328 120.400 -0.332 0.000 2.305 381 D HA -0.028 4.611 4.640 -0.002 0.000 0.206 381 D C 0.895 176.793 176.300 -0.671 0.000 0.974 381 D CA 0.914 54.603 54.000 -0.520 0.000 0.871 381 D CB 0.311 40.701 40.800 -0.682 0.000 0.947 381 D HN 0.370 nan 8.370 nan 0.000 0.516 382 H N -1.192 117.773 119.070 -0.175 0.000 3.078 382 H HA 0.565 5.120 4.556 -0.002 0.000 0.263 382 H C 0.212 175.456 175.328 -0.141 0.000 1.177 382 H CA -0.119 55.836 56.048 -0.156 0.000 1.128 382 H CB 1.047 30.665 29.762 -0.240 0.000 1.623 382 H HN -0.019 nan 8.280 nan 0.000 0.592 383 A N 1.255 124.024 122.820 -0.086 0.000 2.344 383 A HA 0.725 5.044 4.320 -0.002 0.000 0.307 383 A C -0.072 177.451 177.584 -0.101 0.000 1.151 383 A CA -0.467 51.523 52.037 -0.079 0.000 0.842 383 A CB 1.361 20.312 19.000 -0.081 0.000 1.350 383 A HN 0.192 nan 8.150 nan 0.000 0.459 384 S N -0.727 114.905 115.700 -0.113 0.000 2.599 384 S HA 0.717 5.186 4.470 -0.002 0.000 0.287 384 S C -0.176 174.318 174.600 -0.178 0.000 1.105 384 S CA -0.552 57.571 58.200 -0.129 0.000 0.899 384 S CB 1.424 64.561 63.200 -0.106 0.000 1.100 384 S HN 0.811 nan 8.310 nan 0.000 0.482 385 S N 1.232 116.829 115.700 -0.171 0.000 2.632 385 S HA 0.773 5.242 4.470 -0.002 0.000 0.267 385 S C -0.144 174.314 174.600 -0.236 0.000 1.276 385 S CA -0.628 57.446 58.200 -0.211 0.000 0.998 385 S CB 0.239 63.343 63.200 -0.159 0.000 0.953 385 S HN 0.830 nan 8.310 nan 0.000 0.547 392 W N 4.055 125.300 121.300 -0.091 0.000 2.388 392 W HA 0.531 5.189 4.660 -0.002 0.000 0.308 392 W C -2.712 173.730 176.519 -0.128 0.000 1.263 392 W CA -1.912 55.345 57.345 -0.146 0.000 1.286 392 W CB 0.114 29.486 29.460 -0.147 0.000 1.294 392 W HN 0.167 nan 8.180 nan 0.000 0.493 393 P HA 0.097 nan 4.420 nan 0.000 0.272 393 P C -0.651 176.668 177.300 0.032 0.000 1.240 393 P CA -0.274 62.859 63.100 0.055 0.000 0.791 393 P CB 0.765 32.511 31.700 0.077 0.000 0.978 394 V N 2.350 122.321 119.914 0.096 0.000 2.435 394 V HA 0.279 4.398 4.120 -0.002 0.000 0.290 394 V C -0.003 176.170 176.094 0.131 0.000 1.030 394 V CA -0.504 61.820 62.300 0.039 0.000 0.881 394 V CB 1.861 33.702 31.823 0.031 0.000 0.983 394 V HN 0.202 nan 8.190 nan 0.000 0.445 395 V N 3.848 123.798 119.914 0.060 0.000 2.459 395 V HA 0.848 4.967 4.120 -0.002 0.000 0.295 395 V C 0.510 176.674 176.094 0.116 0.000 1.029 395 V CA -0.281 62.090 62.300 0.117 0.000 0.874 395 V CB 1.787 33.660 31.823 0.084 0.000 0.985 395 V HN 0.966 nan 8.190 nan 0.000 0.438 396 G N 3.288 112.184 108.800 0.160 0.000 2.643 396 G HA2 0.631 4.589 3.960 -0.002 0.000 0.305 396 G HA3 0.631 4.589 3.960 -0.002 0.000 0.305 396 G C -1.427 173.468 174.900 -0.009 0.000 1.387 396 G CA -0.340 44.833 45.100 0.120 0.000 0.982 396 G HN 0.466 nan 8.290 nan 0.000 0.501 397 Q N 1.535 121.161 119.800 -0.290 0.000 2.271 397 Q HA 0.670 5.009 4.340 -0.002 0.000 0.268 397 Q C -1.775 174.034 176.000 -0.318 0.000 1.021 397 Q CA -0.677 54.854 55.803 -0.454 0.000 0.802 397 Q CB 2.194 30.697 28.738 -0.390 0.000 1.282 397 Q HN 0.683 nan 8.270 nan 0.000 0.431 398 F N -0.250 119.612 119.950 -0.146 0.000 2.877 398 F HA 0.541 5.067 4.527 -0.002 0.000 0.319 398 F C 0.124 175.895 175.800 -0.049 0.000 1.174 398 F CA -0.405 57.550 58.000 -0.075 0.000 0.903 398 F CB 0.888 39.897 39.000 0.015 0.000 1.357 398 F HN 0.304 nan 8.300 nan 0.000 0.472 399 S N -1.198 114.629 115.700 0.212 0.000 2.787 399 S HA 0.442 4.911 4.470 -0.002 0.000 0.255 399 S C -0.149 174.598 174.600 0.244 0.000 1.051 399 S CA 0.329 58.600 58.200 0.118 0.000 1.124 399 S CB 0.188 63.309 63.200 -0.133 0.000 1.104 399 S HN 0.937 nan 8.310 nan 0.000 0.623 400 S N 0.617 116.441 115.700 0.208 0.000 2.569 400 S HA 0.745 5.214 4.470 -0.002 0.000 0.280 400 S C -1.600 172.930 174.600 -0.117 0.000 1.111 400 S CA -0.489 57.732 58.200 0.034 0.000 0.887 400 S CB 1.892 65.045 63.200 -0.079 0.000 1.095 400 S HN 0.337 nan 8.310 nan 0.000 0.476 401 V N 3.408 123.157 119.914 -0.275 0.000 2.447 401 V HA 0.636 4.755 4.120 -0.002 0.000 0.292 401 V C 1.049 176.971 176.094 -0.286 0.000 1.021 401 V CA -0.455 61.561 62.300 -0.474 0.000 0.850 401 V CB 0.935 32.134 31.823 -1.039 0.000 1.005 401 V HN 1.021 nan 8.190 nan 0.000 0.426 402 G N 2.163 110.800 108.800 -0.272 0.000 2.651 402 G HA2 0.333 4.291 3.960 -0.002 0.000 0.260 402 G HA3 0.333 4.291 3.960 -0.002 0.000 0.260 402 G C 0.225 175.034 174.900 -0.151 0.000 1.216 402 G CA -0.172 44.806 45.100 -0.203 0.000 0.913 402 G HN 0.769 nan 8.290 nan 0.000 0.535 403 S N -0.503 115.123 115.700 -0.123 0.000 2.430 403 S HA 0.180 4.649 4.470 -0.002 0.000 0.282 403 S C 1.300 175.831 174.600 -0.116 0.000 1.186 403 S CA -0.723 57.432 58.200 -0.075 0.000 1.060 403 S CB -0.076 63.086 63.200 -0.064 0.000 0.966 403 S HN 0.410 nan 8.310 nan 0.000 0.501 404 L N 4.756 125.963 121.223 -0.027 0.000 2.529 404 L HA 0.381 4.720 4.340 -0.002 0.000 0.223 404 L C 1.317 178.328 176.870 0.235 0.000 1.113 404 L CA 0.263 55.139 54.840 0.061 0.000 0.861 404 L CB -0.884 41.288 42.059 0.189 0.000 1.012 404 L HN 0.927 nan 8.230 nan 0.000 0.461 405 G N -0.822 108.116 108.800 0.230 0.000 2.497 405 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.686 405 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.686 405 G C 0.346 175.448 174.900 0.337 0.000 1.288 405 G CA -0.373 44.855 45.100 0.214 0.000 0.899 405 G HN -0.020 nan 8.290 nan 0.000 0.608 406 A N -0.315 122.598 122.820 0.156 0.000 2.070 406 A HA 0.418 4.737 4.320 -0.002 0.000 0.220 406 A C 1.095 178.608 177.584 -0.119 0.000 1.159 406 A CA 2.646 54.758 52.037 0.126 0.000 0.656 406 A CB -0.570 18.449 19.000 0.032 0.000 0.800 406 A HN 1.959 nan 8.150 nan 0.000 0.453 407 D N -4.157 115.942 120.400 -0.501 0.000 2.643 407 D HA 0.263 4.902 4.640 -0.002 0.000 0.283 407 D C 0.493 175.887 176.300 -1.510 0.000 1.242 407 D CA -0.074 53.107 54.000 -1.364 0.000 0.863 407 D CB 0.081 40.474 40.800 -0.678 0.000 1.382 407 D HN 0.098 nan 8.370 nan 0.000 0.444 408 E N -0.214 118.981 120.200 -1.675 0.000 2.333 408 E HA -0.167 4.182 4.350 -0.002 0.000 0.198 408 E C 0.740 177.141 176.600 -0.331 0.000 1.007 408 E CA 1.019 56.888 56.400 -0.884 0.000 0.845 408 E CB -0.127 29.379 29.700 -0.323 0.000 0.766 408 E HN 0.240 nan 8.360 nan 0.000 0.507 409 S N 0.002 115.523 115.700 -0.299 0.000 2.528 409 S HA 0.066 4.535 4.470 -0.002 0.000 0.219 409 S C 1.438 175.996 174.600 -0.070 0.000 0.985 409 S CA -0.138 57.974 58.200 -0.146 0.000 0.914 409 S CB 0.175 63.297 63.200 -0.129 0.000 0.776 409 S HN 0.171 nan 8.310 nan 0.000 0.526 410 K N -0.511 119.854 120.400 -0.058 0.000 2.148 410 K HA -0.042 4.276 4.320 -0.002 0.000 0.204 410 K C 1.256 177.983 176.600 0.211 0.000 1.050 410 K CA 1.016 57.337 56.287 0.058 0.000 0.942 410 K CB 0.019 32.555 32.500 0.060 0.000 0.724 410 K HN 0.606 nan 8.250 nan 0.000 0.446 411 W N -1.697 119.592 121.300 -0.019 0.000 5.075 411 W HA 0.046 4.704 4.660 -0.003 0.000 0.157 411 W C 1.371 177.902 176.519 0.021 0.000 1.039 411 W CA -0.377 56.977 57.345 0.015 0.000 1.759 411 W CB -0.469 29.006 29.460 0.025 0.000 0.514 411 W HN -0.163 nan 8.180 nan 0.000 1.081 412 L N 1.621 122.944 121.223 0.167 0.000 1.971 412 L HA -0.168 4.171 4.340 -0.002 0.000 0.215 412 L C 1.872 178.652 176.870 -0.150 0.000 1.072 412 L CA 3.032 57.873 54.840 0.002 0.000 0.758 412 L CB -1.112 41.101 42.059 0.256 0.000 0.889 412 L HN 0.299 nan 8.230 nan 0.000 0.433 413 C N -1.218 118.013 119.300 -0.114 0.000 2.533 413 C HA 0.092 4.551 4.460 -0.002 0.000 0.272 413 C C 2.683 177.575 174.990 -0.163 0.000 1.371 413 C CA 0.379 59.319 59.018 -0.130 0.000 1.758 413 C CB -1.080 26.618 27.740 -0.071 0.000 1.972 413 C HN 0.770 nan 8.230 nan 0.000 0.522 414 S N 2.964 118.566 115.700 -0.164 0.000 2.321 414 S HA -0.138 4.331 4.470 -0.002 0.000 0.188 414 S C 1.625 176.089 174.600 -0.227 0.000 1.080 414 S CA 1.206 59.318 58.200 -0.146 0.000 1.198 414 S CB -0.929 62.227 63.200 -0.075 0.000 0.926 414 S HN 0.771 nan 8.310 nan 0.000 0.426 415 E N 0.365 120.403 120.200 -0.271 0.000 2.107 415 E HA -0.072 4.277 4.350 -0.002 0.000 0.191 415 E C 1.958 178.146 176.600 -0.688 0.000 0.982 415 E CA 0.818 57.033 56.400 -0.309 0.000 0.809 415 E CB -0.498 29.192 29.700 -0.017 0.000 0.756 415 E HN 0.493 nan 8.360 nan 0.000 0.459 416 F N 2.332 121.565 119.950 -1.196 0.000 2.098 416 F HA 0.011 4.537 4.527 -0.003 0.000 0.294 416 F C 2.327 177.638 175.800 -0.815 0.000 1.107 416 F CA 1.627 58.795 58.000 -1.385 0.000 1.234 416 F CB -0.092 37.757 39.000 -1.919 0.000 1.002 416 F HN -0.173 nan 8.300 nan 0.000 0.472 417 K N -0.024 119.985 120.400 -0.651 0.000 2.147 417 K HA -0.177 4.141 4.320 -0.002 0.000 0.205 417 K C 2.027 178.373 176.600 -0.424 0.000 1.049 417 K CA 1.365 57.345 56.287 -0.512 0.000 0.936 417 K CB -0.095 32.250 32.500 -0.259 0.000 0.722 417 K HN 0.121 nan 8.250 nan 0.000 0.446 418 E N 0.596 120.566 120.200 -0.383 0.000 2.049 418 E HA -0.164 4.184 4.350 -0.002 0.000 0.198 418 E C 2.088 178.478 176.600 -0.351 0.000 1.007 418 E CA 1.317 57.534 56.400 -0.305 0.000 0.809 418 E CB -0.478 29.065 29.700 -0.263 0.000 0.749 418 E HN 0.196 nan 8.360 nan 0.000 0.450 419 S N 0.423 115.848 115.700 -0.458 0.000 2.359 419 S HA -0.141 4.328 4.470 -0.002 0.000 0.224 419 S C 1.899 176.244 174.600 -0.426 0.000 1.035 419 S CA 1.291 59.226 58.200 -0.441 0.000 1.018 419 S CB -0.159 62.814 63.200 -0.379 0.000 0.876 419 S HN 0.267 nan 8.310 nan 0.000 0.448 420 M N 0.887 120.175 119.600 -0.520 0.000 2.374 420 M HA -0.036 4.443 4.480 -0.002 0.000 0.264 420 M C 1.760 178.037 176.300 -0.038 0.000 1.067 420 M CA 1.044 56.159 55.300 -0.309 0.000 1.103 420 M CB -0.957 31.379 32.600 -0.440 0.000 1.402 420 M HN 0.371 nan 8.290 nan 0.000 0.444 421 L N -2.366 118.779 121.223 -0.129 0.000 2.592 421 L HA 0.261 4.599 4.340 -0.002 0.000 0.227 421 L C 0.581 177.412 176.870 -0.066 0.000 1.127 421 L CA 0.090 54.898 54.840 -0.052 0.000 0.884 421 L CB -1.333 40.678 42.059 -0.081 0.000 1.065 421 L HN -0.180 nan 8.230 nan 0.000 0.457 422 T N 2.701 117.180 114.554 -0.125 0.000 2.928 422 T HA 0.500 4.848 4.350 -0.002 0.000 0.305 422 T C -0.170 174.462 174.700 -0.114 0.000 1.035 422 T CA 0.519 62.530 62.100 -0.148 0.000 1.145 422 T CB 0.487 69.228 68.868 -0.213 0.000 0.963 422 T HN 0.175 nan 8.240 nan 0.000 0.545 423 L N 2.425 123.574 121.223 -0.123 0.000 2.505 423 L HA 0.601 4.939 4.340 -0.002 0.000 0.266 423 L C 0.640 177.426 176.870 -0.141 0.000 0.954 423 L CA -0.759 54.005 54.840 -0.126 0.000 0.852 423 L CB 1.819 43.798 42.059 -0.134 0.000 1.282 423 L HN 0.987 nan 8.230 nan 0.000 0.403 436 P HA 0.448 nan 4.420 nan 0.000 0.276 436 P C -0.916 176.474 177.300 0.150 0.000 1.235 436 P CA -0.281 62.879 63.100 0.101 0.000 0.772 436 P CB 0.812 32.592 31.700 0.133 0.000 0.871 437 L N 5.120 126.432 121.223 0.150 0.000 2.287 437 L HA 0.430 4.769 4.340 -0.002 0.000 0.287 437 L C -1.394 175.600 176.870 0.206 0.000 1.022 437 L CA -0.577 54.386 54.840 0.204 0.000 0.814 437 L CB 0.217 42.371 42.059 0.157 0.000 1.217 437 L HN 0.229 nan 8.230 nan 0.000 0.420 438 Y N 5.673 126.065 120.300 0.152 0.000 2.331 438 Y HA 0.589 5.138 4.550 -0.002 0.000 0.338 438 Y C -0.466 175.496 175.900 0.103 0.000 0.976 438 Y CA -0.535 57.572 58.100 0.011 0.000 1.137 438 Y CB 1.416 39.738 38.460 -0.230 0.000 1.172 438 Y HN 0.406 nan 8.280 nan 0.000 0.478 439 L N 5.592 127.043 121.223 0.380 0.000 2.333 439 L HA 0.574 4.912 4.340 -0.002 0.000 0.280 439 L C -0.760 176.126 176.870 0.026 0.000 1.004 439 L CA -0.631 54.389 54.840 0.301 0.000 0.820 439 L CB 1.642 44.025 42.059 0.541 0.000 1.247 439 L HN 0.541 nan 8.230 nan 0.000 0.416 440 I N 3.717 124.107 120.570 -0.299 0.000 2.330 440 I HA 0.367 4.535 4.170 -0.002 0.000 0.289 440 I C -1.114 174.593 176.117 -0.684 0.000 1.001 440 I CA -0.511 60.568 61.300 -0.369 0.000 1.193 440 I CB 1.201 38.983 38.000 -0.362 0.000 1.345 440 I HN 0.473 nan 8.210 nan 0.000 0.461 441 Y N 8.476 128.385 120.300 -0.653 0.000 2.442 441 Y HA 0.452 5.001 4.550 -0.002 0.000 0.330 441 Y C -2.790 173.023 175.900 -0.144 0.000 1.100 441 Y CA -2.196 55.516 58.100 -0.648 0.000 1.034 441 Y CB 2.365 40.200 38.460 -1.043 0.000 1.285 441 Y HN 0.356 nan 8.280 nan 0.000 0.440 442 P HA 0.102 nan 4.420 nan 0.000 0.268 442 P C -0.797 176.435 177.300 -0.114 0.000 1.205 442 P CA 0.160 63.040 63.100 -0.367 0.000 0.771 442 P CB 0.853 32.238 31.700 -0.525 0.000 0.858 443 S N 1.343 117.032 115.700 -0.019 0.000 2.632 443 S HA 0.157 4.626 4.470 -0.002 0.000 0.267 443 S C 1.386 175.989 174.600 0.005 0.000 1.276 443 S CA -0.670 57.479 58.200 -0.085 0.000 0.998 443 S CB 0.217 63.185 63.200 -0.386 0.000 0.953 443 S HN 0.173 nan 8.310 nan 0.000 0.547 444 V N 1.041 120.995 119.914 0.068 0.000 2.250 444 V HA -0.213 3.906 4.120 -0.002 0.000 0.253 444 V C 2.864 178.956 176.094 -0.004 0.000 1.065 444 V CA 2.566 64.920 62.300 0.091 0.000 1.039 444 V CB -1.319 30.526 31.823 0.036 0.000 0.647 444 V HN 0.938 nan 8.190 nan 0.000 0.446 445 E N 0.607 120.780 120.200 -0.045 0.000 2.058 445 E HA -0.194 4.154 4.350 -0.002 0.000 0.194 445 E C 1.982 178.520 176.600 -0.104 0.000 0.997 445 E CA 1.899 58.259 56.400 -0.067 0.000 0.801 445 E CB -0.699 28.960 29.700 -0.067 0.000 0.746 445 E HN 0.770 nan 8.360 nan 0.000 0.450 446 N N -0.765 117.874 118.700 -0.102 0.000 2.060 446 N HA -0.191 4.548 4.740 -0.002 0.000 0.195 446 N C 1.791 177.185 175.510 -0.193 0.000 1.028 446 N CA 1.591 54.578 53.050 -0.106 0.000 0.861 446 N CB -0.101 38.346 38.487 -0.068 0.000 1.029 446 N HN 0.000 nan 8.380 nan 0.000 0.428 447 V N 1.090 120.845 119.914 -0.266 0.000 2.379 447 V HA -0.164 3.954 4.120 -0.002 0.000 0.245 447 V C 2.362 178.193 176.094 -0.438 0.000 1.044 447 V CA 1.313 63.349 62.300 -0.440 0.000 1.036 447 V CB -0.520 30.877 31.823 -0.710 0.000 0.664 447 V HN 0.299 nan 8.190 nan 0.000 0.453 448 R N 0.861 121.139 120.500 -0.371 0.000 2.091 448 R HA -0.175 4.164 4.340 -0.002 0.000 0.238 448 R C 1.928 177.967 176.300 -0.435 0.000 1.136 448 R CA 2.088 57.855 56.100 -0.555 0.000 0.959 448 R CB -0.299 29.810 30.300 -0.319 0.000 0.856 448 R HN 0.650 nan 8.270 nan 0.000 0.437 449 T N -1.537 112.848 114.554 -0.281 0.000 3.186 449 T HA 0.149 4.497 4.350 -0.002 0.000 0.257 449 T C 0.595 175.173 174.700 -0.202 0.000 1.029 449 T CA -0.060 61.908 62.100 -0.221 0.000 0.916 449 T CB 0.182 68.960 68.868 -0.150 0.000 1.041 449 T HN 0.253 nan 8.240 nan 0.000 0.562 450 S N 0.720 116.282 115.700 -0.231 0.000 2.617 450 S HA 0.392 4.861 4.470 -0.002 0.000 0.259 450 S C 1.322 175.819 174.600 -0.172 0.000 1.301 450 S CA -0.857 57.229 58.200 -0.190 0.000 0.984 450 S CB 0.361 63.423 63.200 -0.229 0.000 0.954 450 S HN 0.265 nan 8.310 nan 0.000 0.572 451 L N 0.383 121.535 121.223 -0.118 0.000 2.141 451 L HA -0.064 4.274 4.340 -0.002 0.000 0.209 451 L C 2.631 179.528 176.870 0.045 0.000 1.094 451 L CA 1.493 56.295 54.840 -0.064 0.000 0.763 451 L CB -0.554 41.475 42.059 -0.051 0.000 0.908 451 L HN 0.781 nan 8.230 nan 0.000 0.437 452 E N -0.622 119.583 120.200 0.009 0.000 2.318 452 E HA 0.128 4.477 4.350 -0.002 0.000 0.193 452 E C 1.261 177.926 176.600 0.108 0.000 0.998 452 E CA 0.392 56.853 56.400 0.101 0.000 0.859 452 E CB 0.184 29.883 29.700 -0.001 0.000 0.812 452 E HN 0.460 nan 8.360 nan 0.000 0.492 453 G N 0.900 109.638 108.800 -0.104 0.000 2.562 453 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.250 453 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.250 453 G C 0.338 175.058 174.900 -0.299 0.000 1.269 453 G CA 0.230 45.186 45.100 -0.241 0.000 0.919 453 G HN 0.173 nan 8.290 nan 0.000 0.574 454 Y N 1.664 121.862 120.300 -0.170 0.000 2.207 454 Y HA -0.003 4.546 4.550 -0.002 0.000 0.287 454 Y C 0.708 176.211 175.900 -0.662 0.000 1.156 454 Y CA 2.248 60.091 58.100 -0.429 0.000 1.182 454 Y CB -1.594 36.855 38.460 -0.019 0.000 0.979 454 Y HN 0.333 nan 8.280 nan 0.000 0.521 455 P HA -0.115 nan 4.420 nan 0.000 0.228 455 P C 1.295 178.521 177.300 -0.123 0.000 1.151 455 P CA 1.626 64.752 63.100 0.043 0.000 0.770 455 P CB -0.144 31.683 31.700 0.210 0.000 0.786 456 A N 0.149 122.802 122.820 -0.278 0.000 1.978 456 A HA -0.103 4.216 4.320 -0.002 0.000 0.220 456 A C 2.381 179.680 177.584 -0.474 0.000 1.170 456 A CA 1.923 53.752 52.037 -0.347 0.000 0.636 456 A CB -1.776 16.968 19.000 -0.426 0.000 0.810 456 A HN 0.309 nan 8.150 nan 0.000 0.448 457 G N -0.889 107.420 108.800 -0.818 0.000 2.598 457 G HA2 0.145 4.104 3.960 -0.002 0.000 0.215 457 G HA3 0.145 4.104 3.960 -0.002 0.000 0.215 457 G C 1.293 176.332 174.900 0.231 0.000 1.131 457 G CA 0.930 45.552 45.100 -0.796 0.000 0.785 457 G HN 0.686 nan 8.290 nan 0.000 0.539 458 G N 0.157 109.104 108.800 0.245 0.000 2.535 458 G HA2 0.004 3.963 3.960 -0.002 0.000 0.218 458 G HA3 0.004 3.963 3.960 -0.002 0.000 0.218 458 G C 1.465 176.627 174.900 0.436 0.000 1.122 458 G CA 1.010 46.459 45.100 0.580 0.000 0.769 458 G HN 0.389 nan 8.290 nan 0.000 0.549 459 S N -0.511 115.307 115.700 0.197 0.000 2.554 459 S HA 0.364 4.832 4.470 -0.002 0.000 0.226 459 S C 0.250 174.917 174.600 0.111 0.000 0.980 459 S CA -0.321 57.967 58.200 0.147 0.000 0.939 459 S CB 0.260 63.502 63.200 0.069 0.000 0.832 459 S HN 0.188 nan 8.310 nan 0.000 0.486 460 L N 2.920 124.210 121.223 0.112 0.000 2.495 460 L HA 0.351 4.690 4.340 -0.002 0.000 0.248 460 L C -2.732 174.248 176.870 0.183 0.000 1.229 460 L CA -1.571 53.366 54.840 0.162 0.000 0.942 460 L CB 1.404 43.517 42.059 0.089 0.000 1.242 460 L HN -0.152 nan 8.230 nan 0.000 0.484 461 P HA 0.046 nan 4.420 nan 0.000 0.225 461 P C -1.054 175.941 177.300 -0.507 0.000 1.830 461 P CA -0.154 62.200 63.100 -1.245 0.000 1.051 461 P CB -0.122 30.749 31.700 -1.381 0.000 1.929 462 Y N 2.665 122.828 120.300 -0.228 0.000 2.353 462 Y HA 0.382 4.931 4.550 -0.003 0.000 0.340 462 Y C 0.354 176.338 175.900 0.140 0.000 0.972 462 Y CA -1.772 56.322 58.100 -0.010 0.000 1.157 462 Y CB 0.972 39.489 38.460 0.095 0.000 1.157 462 Y HN 0.145 nan 8.280 nan 0.000 0.495 463 S N 4.815 120.663 115.700 0.246 0.000 2.616 463 S HA 0.227 4.696 4.470 -0.002 0.000 0.277 463 S C 1.049 175.634 174.600 -0.026 0.000 1.234 463 S CA -0.719 57.648 58.200 0.279 0.000 1.028 463 S CB 1.249 64.658 63.200 0.348 0.000 0.988 463 S HN 0.709 nan 8.310 nan 0.000 0.522 464 I N 1.963 122.526 120.570 -0.012 0.000 2.361 464 I HA -0.117 4.052 4.170 -0.002 0.000 0.251 464 I C 2.268 178.347 176.117 -0.063 0.000 1.133 464 I CA 1.694 62.939 61.300 -0.092 0.000 1.413 464 I CB -0.712 37.246 38.000 -0.071 0.000 1.073 464 I HN 0.814 nan 8.210 nan 0.000 0.424 465 Q N -0.331 119.468 119.800 -0.001 0.000 2.096 465 Q HA -0.177 4.161 4.340 -0.002 0.000 0.204 465 Q C 2.230 178.237 176.000 0.012 0.000 0.982 465 Q CA 2.656 58.469 55.803 0.017 0.000 0.850 465 Q CB -0.751 28.020 28.738 0.055 0.000 0.901 465 Q HN 0.465 nan 8.270 nan 0.000 0.422 466 T N -0.040 114.529 114.554 0.024 0.000 2.852 466 T HA 0.041 4.389 4.350 -0.002 0.000 0.256 466 T C 1.831 176.544 174.700 0.021 0.000 1.038 466 T CA 0.875 63.009 62.100 0.057 0.000 1.141 466 T CB -0.363 68.599 68.868 0.156 0.000 0.869 466 T HN 0.379 nan 8.240 nan 0.000 0.439 467 A N 2.419 125.145 122.820 -0.156 0.000 1.883 467 A HA -0.199 4.119 4.320 -0.002 0.000 0.217 467 A C 2.207 179.753 177.584 -0.064 0.000 1.186 467 A CA 2.038 53.951 52.037 -0.207 0.000 0.624 467 A CB -0.676 17.976 19.000 -0.581 0.000 0.822 467 A HN 0.755 nan 8.150 nan 0.000 0.444 468 E N -0.094 120.070 120.200 -0.059 0.000 2.265 468 E HA -0.197 4.151 4.350 -0.002 0.000 0.196 468 E C 1.606 178.193 176.600 -0.022 0.000 0.996 468 E CA 1.278 57.659 56.400 -0.032 0.000 0.832 468 E CB -0.263 29.422 29.700 -0.024 0.000 0.756 468 E HN 0.599 nan 8.360 nan 0.000 0.491 469 K N 0.380 120.773 120.400 -0.012 0.000 2.365 469 K HA -0.078 4.240 4.320 -0.002 0.000 0.199 469 K C 1.051 177.677 176.600 0.044 0.000 1.045 469 K CA 1.101 57.402 56.287 0.023 0.000 0.962 469 K CB 0.144 32.664 32.500 0.034 0.000 0.759 469 K HN 0.405 nan 8.250 nan 0.000 0.469 470 Q N -0.922 118.828 119.800 -0.083 0.000 2.248 470 Q HA 0.219 4.558 4.340 -0.002 0.000 0.324 470 Q C 0.104 175.643 176.000 -0.769 0.000 0.867 470 Q CA -0.274 55.348 55.803 -0.302 0.000 1.101 470 Q CB 0.187 28.711 28.738 -0.357 0.000 1.328 470 Q HN -0.062 nan 8.270 nan 0.000 0.408 471 N N 1.629 120.068 118.700 -0.436 0.000 2.258 471 N HA -0.142 4.597 4.740 -0.002 0.000 0.187 471 N C 1.295 176.510 175.510 -0.492 0.000 1.012 471 N CA 1.851 54.585 53.050 -0.526 0.000 0.870 471 N CB -0.028 38.365 38.487 -0.156 0.000 0.977 471 N HN 0.707 nan 8.380 nan 0.000 0.434 472 W N 0.869 122.045 121.300 -0.207 0.000 2.325 472 W HA -0.171 4.489 4.660 -0.000 0.000 0.299 472 W C 1.720 178.186 176.519 -0.088 0.000 1.215 472 W CA 0.093 57.374 57.345 -0.107 0.000 1.244 472 W CB -1.262 28.182 29.460 -0.027 0.000 1.140 472 W HN -0.007 nan 8.180 nan 0.000 0.523 473 L N 1.860 122.413 121.223 -1.116 0.000 2.042 473 L HA -0.202 4.136 4.340 -0.002 0.000 0.210 473 L C 2.663 179.232 176.870 -0.502 0.000 1.076 473 L CA 2.357 56.656 54.840 -0.901 0.000 0.749 473 L CB -1.285 40.019 42.059 -1.257 0.000 0.893 473 L HN 0.075 nan 8.230 nan 0.000 0.432 474 H N -1.451 117.218 119.070 -0.668 0.000 2.518 474 H HA -0.076 4.479 4.556 -0.002 0.000 0.289 474 H C 2.153 177.274 175.328 -0.345 0.000 1.051 474 H CA 0.773 56.382 56.048 -0.733 0.000 1.280 474 H CB -0.115 29.431 29.762 -0.360 0.000 1.380 474 H HN 0.568 nan 8.280 nan 0.000 0.566 475 S N 0.042 115.676 115.700 -0.109 0.000 2.561 475 S HA -0.112 4.357 4.470 -0.002 0.000 0.225 475 S C 1.166 175.650 174.600 -0.193 0.000 0.977 475 S CA 0.294 58.414 58.200 -0.133 0.000 0.926 475 S CB -0.315 62.800 63.200 -0.141 0.000 0.769 475 S HN 0.405 nan 8.310 nan 0.000 0.533 476 Y N 0.703 121.016 120.300 0.021 0.000 2.529 476 Y HA 0.396 4.945 4.550 -0.003 0.000 0.290 476 Y C 0.202 176.309 175.900 0.345 0.000 1.177 476 Y CA -0.684 57.529 58.100 0.187 0.000 1.305 476 Y CB -0.135 38.490 38.460 0.275 0.000 1.047 476 Y HN 0.199 nan 8.280 nan 0.000 0.522 477 F N -0.127 119.732 119.950 -0.152 0.000 2.394 477 F HA 0.363 4.889 4.527 -0.002 0.000 0.340 477 F C 0.042 175.402 175.800 -0.733 0.000 1.105 477 F CA -1.363 56.388 58.000 -0.416 0.000 1.124 477 F CB 0.463 38.980 39.000 -0.805 0.000 1.145 477 F HN -0.016 nan 8.300 nan 0.000 0.505 478 H N 0.782 119.738 119.070 -0.192 0.000 2.690 478 H HA 0.395 4.950 4.556 -0.002 0.000 0.368 478 H C -0.478 174.929 175.328 0.133 0.000 1.150 478 H CA -1.021 55.035 56.048 0.014 0.000 1.174 478 H CB 1.564 31.378 29.762 0.086 0.000 1.684 478 H HN 0.392 nan 8.280 nan 0.000 0.538 479 K N 0.982 121.598 120.400 0.360 0.000 2.219 479 K HA -0.009 4.310 4.320 -0.002 0.000 0.258 479 K C -0.295 176.387 176.600 0.137 0.000 1.008 479 K CA -0.405 56.053 56.287 0.285 0.000 0.928 479 K CB 1.148 33.753 32.500 0.174 0.000 0.983 479 K HN 0.516 nan 8.250 nan 0.000 0.484 480 W N 2.614 123.860 121.300 -0.090 0.000 2.485 480 W HA 0.122 4.781 4.660 -0.002 0.000 0.315 480 W C -0.839 175.612 176.519 -0.114 0.000 1.304 480 W CA 0.136 57.381 57.345 -0.166 0.000 1.345 480 W CB 0.940 30.267 29.460 -0.223 0.000 1.368 480 W HN 0.379 nan 8.180 nan 0.000 0.497 481 S N 4.418 119.732 115.700 -0.645 0.000 2.557 481 S HA 0.731 5.200 4.470 -0.002 0.000 0.291 481 S C -0.446 173.667 174.600 -0.811 0.000 1.116 481 S CA -0.343 57.504 58.200 -0.590 0.000 0.992 481 S CB 1.441 64.464 63.200 -0.294 0.000 1.028 481 S HN 0.641 nan 8.310 nan 0.000 0.484 482 A N 4.057 126.469 122.820 -0.680 0.000 3.292 482 A HA 0.382 4.701 4.320 -0.002 0.000 0.231 482 A C 0.818 178.203 177.584 -0.332 0.000 0.952 482 A CA -0.351 51.365 52.037 -0.535 0.000 1.044 482 A CB 0.125 18.739 19.000 -0.643 0.000 1.236 482 A HN 0.710 nan 8.150 nan 0.000 0.525 483 E N -0.167 119.876 120.200 -0.261 0.000 2.077 483 E HA -0.167 4.181 4.350 -0.002 0.000 0.193 483 E C 1.939 178.441 176.600 -0.164 0.000 0.989 483 E CA 1.756 58.036 56.400 -0.200 0.000 0.800 483 E CB -0.420 29.200 29.700 -0.134 0.000 0.746 483 E HN 0.622 nan 8.360 nan 0.000 0.452 484 T N 0.878 115.354 114.554 -0.130 0.000 2.685 484 T HA -0.181 4.168 4.350 -0.002 0.000 0.268 484 T C 1.782 176.473 174.700 -0.014 0.000 1.034 484 T CA 2.268 64.340 62.100 -0.048 0.000 1.149 484 T CB -0.105 68.741 68.868 -0.036 0.000 0.860 484 T HN 0.268 nan 8.240 nan 0.000 0.449 485 S N -1.142 114.461 115.700 -0.161 0.000 2.578 485 S HA 0.470 4.939 4.470 -0.002 0.000 0.231 485 S C 1.405 175.751 174.600 -0.424 0.000 0.994 485 S CA 0.581 58.650 58.200 -0.218 0.000 0.956 485 S CB 0.205 63.102 63.200 -0.505 0.000 0.870 485 S HN 1.051 nan 8.310 nan 0.000 0.494 486 G N 1.735 110.159 108.800 -0.627 0.000 2.246 486 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.273 486 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.273 486 G C 0.340 174.921 174.900 -0.532 0.000 1.055 486 G CA 0.282 44.757 45.100 -1.042 0.000 0.851 486 G HN 0.565 nan 8.290 nan 0.000 0.500 487 R N -0.618 119.705 120.500 -0.295 0.000 2.616 487 R HA 0.271 4.610 4.340 -0.002 0.000 0.427 487 R C 2.002 178.357 176.300 0.091 0.000 1.030 487 R CA 0.429 56.478 56.100 -0.084 0.000 1.133 487 R CB 0.200 30.494 30.300 -0.010 0.000 1.444 487 R HN 0.239 nan 8.270 nan 0.000 0.578 488 S N 1.071 116.732 115.700 -0.064 0.000 2.419 488 S HA -0.089 4.380 4.470 -0.002 0.000 0.235 488 S C 1.234 175.910 174.600 0.127 0.000 1.019 488 S CA 1.107 59.285 58.200 -0.036 0.000 0.982 488 S CB -0.041 63.081 63.200 -0.130 0.000 0.789 488 S HN 0.396 nan 8.310 nan 0.000 0.490 489 N N 0.867 119.591 118.700 0.040 0.000 2.236 489 N HA 0.232 4.971 4.740 -0.002 0.000 0.196 489 N C -0.080 175.409 175.510 -0.035 0.000 1.114 489 N CA 0.117 53.159 53.050 -0.013 0.000 0.859 489 N CB 0.364 38.815 38.487 -0.061 0.000 0.982 489 N HN 0.258 nan 8.380 nan 0.000 0.493 490 A N 1.864 124.694 122.820 0.017 0.000 2.478 490 A HA 0.372 4.690 4.320 -0.002 0.000 0.327 490 A C 0.555 178.029 177.584 -0.183 0.000 1.431 490 A CA -0.485 51.516 52.037 -0.061 0.000 1.014 490 A CB 0.066 19.045 19.000 -0.036 0.000 1.143 490 A HN -0.023 nan 8.150 nan 0.000 0.532 491 M N 4.090 123.498 119.600 -0.320 0.000 2.248 491 M HA 0.096 4.575 4.480 -0.002 0.000 0.343 491 M C -2.133 173.750 176.300 -0.694 0.000 1.243 491 M CA -2.000 52.952 55.300 -0.580 0.000 1.025 491 M CB -0.369 31.947 32.600 -0.475 0.000 1.759 491 M HN 0.384 nan 8.290 nan 0.000 0.452 492 P HA 0.013 nan 4.420 nan 0.000 0.271 492 P C -0.060 176.968 177.300 -0.453 0.000 1.233 492 P CA 0.385 62.898 63.100 -0.980 0.000 0.764 492 P CB 0.357 31.172 31.700 -1.476 0.000 0.825 493 H N 3.266 122.132 119.070 -0.339 0.000 2.893 493 H HA 0.308 4.863 4.556 -0.002 0.000 0.270 493 H C 0.517 175.788 175.328 -0.096 0.000 1.095 493 H CA -0.529 55.404 56.048 -0.192 0.000 1.186 493 H CB 0.593 30.253 29.762 -0.169 0.000 1.562 493 H HN 0.364 nan 8.280 nan 0.000 0.536 494 I N 1.968 122.507 120.570 -0.052 0.000 2.882 494 I HA 0.083 4.252 4.170 -0.002 0.000 0.286 494 I C -0.723 175.418 176.117 0.040 0.000 1.139 494 I CA -0.084 61.257 61.300 0.069 0.000 1.379 494 I CB 0.470 38.586 38.000 0.195 0.000 1.410 494 I HN 0.041 nan 8.210 nan 0.000 0.594 495 K N 4.150 124.638 120.400 0.146 0.000 2.507 495 K HA 0.477 4.795 4.320 -0.002 0.000 0.251 495 K C -1.180 175.541 176.600 0.201 0.000 0.943 495 K CA -0.603 55.775 56.287 0.153 0.000 0.794 495 K CB 2.106 34.770 32.500 0.273 0.000 1.188 495 K HN 0.649 nan 8.250 nan 0.000 0.428 496 T N -0.957 113.580 114.554 -0.027 0.000 2.916 496 T HA 0.690 5.039 4.350 -0.002 0.000 0.305 496 T C -1.211 173.252 174.700 -0.395 0.000 1.119 496 T CA -0.857 61.206 62.100 -0.061 0.000 1.008 496 T CB 0.696 69.593 68.868 0.049 0.000 1.129 496 T HN 0.385 nan 8.240 nan 0.000 0.480 497 Y N 1.607 121.878 120.300 -0.048 0.000 2.504 497 Y HA 0.759 5.308 4.550 -0.002 0.000 0.344 497 Y C 0.011 175.806 175.900 -0.175 0.000 1.023 497 Y CA -1.225 56.916 58.100 0.068 0.000 1.020 497 Y CB 2.451 41.092 38.460 0.303 0.000 1.282 497 Y HN 1.101 nan 8.280 nan 0.000 0.454 498 M N 1.101 120.535 119.600 -0.277 0.000 2.949 498 M HA 0.730 5.209 4.480 -0.002 0.000 0.270 498 M C -2.028 173.748 176.300 -0.873 0.000 1.221 498 M CA -0.950 53.888 55.300 -0.770 0.000 0.818 498 M CB 2.736 35.122 32.600 -0.356 0.000 1.635 498 M HN 0.531 nan 8.290 nan 0.000 0.492 499 R N 1.384 121.281 120.500 -1.005 0.000 2.513 499 R HA 0.610 4.949 4.340 -0.002 0.000 0.283 499 R C -2.941 173.211 176.300 -0.247 0.000 1.535 499 R CA -1.262 54.466 56.100 -0.620 0.000 1.315 499 R CB 1.118 30.909 30.300 -0.848 0.000 1.163 499 R HN 0.392 nan 8.270 nan 0.000 0.573 500 P HA 0.161 nan 4.420 nan 0.000 0.276 500 P C -0.517 176.370 177.300 -0.689 0.000 1.244 500 P CA -0.381 62.498 63.100 -0.368 0.000 0.801 500 P CB 1.087 32.525 31.700 -0.436 0.000 1.006 501 S N 1.739 116.744 115.700 -1.158 0.000 2.606 501 S HA 0.141 4.609 4.470 -0.002 0.000 0.257 501 S C -1.672 172.157 174.600 -1.285 0.000 1.327 501 S CA -0.669 56.339 58.200 -1.987 0.000 0.984 501 S CB -0.977 61.342 63.200 -1.469 0.000 0.941 501 S HN 0.297 nan 8.310 nan 0.000 0.576 502 P HA -0.073 nan 4.420 nan 0.000 0.219 502 P C 0.510 177.514 177.300 -0.494 0.000 1.146 502 P CA 1.342 64.060 63.100 -0.637 0.000 0.808 502 P CB -0.165 31.313 31.700 -0.371 0.000 0.779 503 D N -2.517 117.643 120.400 -0.400 0.000 2.363 503 D HA 0.006 4.644 4.640 -0.002 0.000 0.214 503 D C 0.277 176.592 176.300 0.025 0.000 1.093 503 D CA -0.644 53.284 54.000 -0.119 0.000 0.837 503 D CB -1.042 39.706 40.800 -0.088 0.000 0.948 503 D HN 0.100 nan 8.370 nan 0.000 0.507 504 F N 0.199 119.989 119.950 -0.267 0.000 2.973 504 F HA -0.315 4.210 4.527 -0.002 0.000 0.299 504 F C 1.793 177.482 175.800 -0.185 0.000 0.737 504 F CA 0.833 58.688 58.000 -0.240 0.000 1.151 504 F CB -2.441 36.430 39.000 -0.215 0.000 1.440 504 F HN 0.191 nan 8.300 nan 0.000 0.367 505 S N -0.736 114.923 115.700 -0.070 0.000 2.461 505 S HA 0.039 4.507 4.470 -0.002 0.000 0.228 505 S C 0.698 175.265 174.600 -0.055 0.000 1.005 505 S CA 0.808 58.978 58.200 -0.050 0.000 0.942 505 S CB 0.173 63.339 63.200 -0.058 0.000 0.776 505 S HN 0.624 nan 8.310 nan 0.000 0.514 506 K N 0.702 121.028 120.400 -0.124 0.000 2.469 506 K HA 0.740 5.058 4.320 -0.002 0.000 0.268 506 K C -1.138 175.414 176.600 -0.080 0.000 1.027 506 K CA -1.287 54.968 56.287 -0.052 0.000 0.893 506 K CB 1.524 34.029 32.500 0.008 0.000 1.460 506 K HN 0.304 nan 8.250 nan 0.000 0.449 507 I N -3.325 117.283 120.570 0.063 0.000 2.769 507 I HA 0.552 4.721 4.170 -0.002 0.000 0.298 507 I C 0.179 176.381 176.117 0.143 0.000 1.128 507 I CA -1.054 60.293 61.300 0.078 0.000 1.031 507 I CB 2.398 40.414 38.000 0.027 0.000 1.235 507 I HN 0.778 nan 8.210 nan 0.000 0.423 508 A N 4.925 127.824 122.820 0.131 0.000 2.021 508 A HA 0.271 4.590 4.320 -0.002 0.000 0.216 508 A C 0.334 177.989 177.584 0.118 0.000 1.163 508 A CA 0.771 52.834 52.037 0.044 0.000 0.676 508 A CB -0.005 18.985 19.000 -0.018 0.000 0.818 508 A HN 0.923 nan 8.150 nan 0.000 0.453 509 W N -4.696 116.642 121.300 0.064 0.000 2.982 509 W HA 0.603 5.262 4.660 -0.003 0.000 0.344 509 W C -2.275 174.352 176.519 0.180 0.000 1.215 509 W CA -1.583 55.838 57.345 0.126 0.000 1.182 509 W CB 0.209 29.706 29.460 0.062 0.000 1.437 509 W HN 0.003 nan 8.180 nan 0.000 0.570 510 F N 2.265 122.469 119.950 0.423 0.000 2.608 510 F HA 0.692 5.218 4.527 -0.002 0.000 0.309 510 F C -1.929 174.130 175.800 0.431 0.000 1.103 510 F CA -0.962 57.118 58.000 0.134 0.000 0.954 510 F CB 1.964 40.531 39.000 -0.722 0.000 1.267 510 F HN 0.306 nan 8.300 nan 0.000 0.444 511 L N 6.953 128.193 121.223 0.028 0.000 2.438 511 L HA 0.774 5.112 4.340 -0.002 0.000 0.270 511 L C -1.992 174.955 176.870 0.129 0.000 0.972 511 L CA -0.755 54.228 54.840 0.238 0.000 0.831 511 L CB 1.671 43.952 42.059 0.370 0.000 1.273 511 L HN 0.496 nan 8.230 nan 0.000 0.405 512 V N 5.077 125.203 119.914 0.353 0.000 2.513 512 V HA 0.921 5.039 4.120 -0.002 0.000 0.299 512 V C -0.541 175.760 176.094 0.345 0.000 1.035 512 V CA 0.517 63.066 62.300 0.414 0.000 0.889 512 V CB 1.901 34.103 31.823 0.632 0.000 0.988 512 V HN 1.061 nan 8.190 nan 0.000 0.440 513 T N 2.296 117.048 114.554 0.330 0.000 2.749 513 T HA 0.289 4.638 4.350 -0.002 0.000 0.310 513 T C 0.757 175.565 174.700 0.180 0.000 1.496 513 T CA 0.220 62.452 62.100 0.220 0.000 1.006 513 T CB 1.533 70.524 68.868 0.204 0.000 1.457 513 T HN 1.139 nan 8.240 nan 0.000 0.497 514 S N 0.923 116.667 115.700 0.073 0.000 2.527 514 S HA 0.360 4.829 4.470 -0.002 0.000 0.222 514 S C 1.079 175.772 174.600 0.155 0.000 0.985 514 S CA 0.331 58.571 58.200 0.067 0.000 0.921 514 S CB -0.338 62.828 63.200 -0.057 0.000 0.772 514 S HN 1.096 nan 8.310 nan 0.000 0.529 515 A N 2.765 125.594 122.820 0.014 0.000 2.444 515 A HA 0.378 4.697 4.320 -0.002 0.000 0.273 515 A C 0.481 178.136 177.584 0.118 0.000 1.136 515 A CA -0.562 51.362 52.037 -0.189 0.000 0.799 515 A CB -0.093 18.343 19.000 -0.939 0.000 1.081 515 A HN 0.446 nan 8.150 nan 0.000 0.509 516 N N 0.682 119.396 118.700 0.022 0.000 2.322 516 N HA 0.145 4.883 4.740 -0.002 0.000 0.270 516 N C -0.267 175.326 175.510 0.138 0.000 1.286 516 N CA -0.378 52.744 53.050 0.121 0.000 0.948 516 N CB 0.406 38.852 38.487 -0.068 0.000 1.164 516 N HN 0.567 nan 8.380 nan 0.000 0.551 517 L N 1.196 122.304 121.223 -0.191 0.000 2.387 517 L HA 0.177 4.516 4.340 -0.002 0.000 0.267 517 L C -0.318 176.359 176.870 -0.322 0.000 1.197 517 L CA 0.221 54.827 54.840 -0.390 0.000 1.070 517 L CB -1.007 40.293 42.059 -1.264 0.000 1.349 517 L HN 0.520 nan 8.230 nan 0.000 0.422 518 S N 1.076 116.682 115.700 -0.156 0.000 2.556 518 S HA 0.487 4.956 4.470 -0.002 0.000 0.271 518 S C 0.560 174.938 174.600 -0.369 0.000 1.135 518 S CA -0.911 57.098 58.200 -0.319 0.000 0.858 518 S CB 1.633 64.681 63.200 -0.254 0.000 1.114 518 S HN 0.387 nan 8.310 nan 0.000 0.468 519 K N 0.984 120.988 120.400 -0.659 0.000 2.097 519 K HA 0.105 4.424 4.320 -0.002 0.000 0.205 519 K C 2.380 178.868 176.600 -0.186 0.000 1.050 519 K CA 1.357 57.293 56.287 -0.586 0.000 0.938 519 K CB -0.646 31.415 32.500 -0.733 0.000 0.718 519 K HN 0.728 nan 8.250 nan 0.000 0.442 520 A N 1.368 124.072 122.820 -0.194 0.000 1.903 520 A HA -0.276 4.043 4.320 -0.002 0.000 0.219 520 A C 2.322 179.843 177.584 -0.105 0.000 1.191 520 A CA 2.402 54.368 52.037 -0.118 0.000 0.638 520 A CB -0.865 18.067 19.000 -0.113 0.000 0.823 520 A HN 0.377 nan 8.150 nan 0.000 0.451 521 A N -2.861 119.873 122.820 -0.144 0.000 1.911 521 A HA 0.086 4.405 4.320 -0.002 0.000 0.212 521 A C 1.903 179.365 177.584 -0.203 0.000 1.189 521 A CA 0.983 52.878 52.037 -0.237 0.000 0.639 521 A CB -0.548 18.227 19.000 -0.375 0.000 0.839 521 A HN 0.720 nan 8.150 nan 0.000 0.449 522 W N -0.876 120.487 121.300 0.105 0.000 2.872 522 W HA 0.407 5.065 4.660 -0.002 0.000 0.266 522 W C 1.053 177.826 176.519 0.422 0.000 1.276 522 W CA 0.930 58.460 57.345 0.309 0.000 1.471 522 W CB 0.453 30.208 29.460 0.492 0.000 1.071 522 W HN 0.619 nan 8.180 nan 0.000 0.619 523 G N 0.796 109.907 108.800 0.519 0.000 2.697 523 G HA2 0.300 4.258 3.960 -0.002 0.000 0.686 523 G HA3 0.300 4.258 3.960 -0.002 0.000 0.686 523 G C -1.200 174.053 174.900 0.587 0.000 1.179 523 G CA -0.758 44.599 45.100 0.428 0.000 0.765 523 G HN 0.512 nan 8.290 nan 0.000 0.649 524 A N 1.539 124.581 122.820 0.370 0.000 2.449 524 A HA 0.853 5.172 4.320 -0.002 0.000 0.302 524 A C -0.021 177.733 177.584 0.282 0.000 1.048 524 A CA -0.689 51.594 52.037 0.410 0.000 0.708 524 A CB 1.388 20.475 19.000 0.145 0.000 1.274 524 A HN 1.431 nan 8.150 nan 0.000 0.410 525 L N 2.094 123.506 121.223 0.316 0.000 2.410 525 L HA 0.292 4.631 4.340 -0.002 0.000 0.273 525 L C 0.523 177.461 176.870 0.114 0.000 1.144 525 L CA 0.346 55.297 54.840 0.186 0.000 0.863 525 L CB 0.550 42.736 42.059 0.212 0.000 1.140 525 L HN 0.788 nan 8.230 nan 0.000 0.463 526 E N 3.098 123.334 120.200 0.060 0.000 2.355 526 E HA 0.307 4.655 4.350 -0.002 0.000 0.261 526 E C -0.621 175.989 176.600 0.017 0.000 0.943 526 E CA -1.051 55.369 56.400 0.032 0.000 0.806 526 E CB 1.358 31.065 29.700 0.012 0.000 1.286 526 E HN 0.285 nan 8.360 nan 0.000 0.424 527 K N 1.638 122.043 120.400 0.009 0.000 3.777 527 K HA -0.233 4.085 4.320 -0.002 0.000 0.276 527 K C -0.822 175.785 176.600 0.012 0.000 0.877 527 K CA 0.215 56.504 56.287 0.004 0.000 0.724 527 K CB -1.606 30.890 32.500 -0.005 0.000 1.589 527 K HN 0.515 nan 8.250 nan 0.000 0.444 528 N N 0.396 119.108 118.700 0.021 0.000 2.030 528 N HA -0.072 4.667 4.740 -0.002 0.000 0.292 528 N C 1.418 176.948 175.510 0.034 0.000 1.315 528 N CA 2.072 55.143 53.050 0.035 0.000 0.810 528 N CB 0.213 38.724 38.487 0.040 0.000 1.048 528 N HN 0.633 nan 8.380 nan 0.000 0.492 529 G N 0.953 109.780 108.800 0.046 0.000 2.399 529 G HA2 -0.352 3.606 3.960 -0.002 0.000 0.216 529 G HA3 -0.352 3.606 3.960 -0.002 0.000 0.216 529 G C 1.086 175.991 174.900 0.007 0.000 1.096 529 G CA 0.617 45.743 45.100 0.044 0.000 0.650 529 G HN 0.689 nan 8.290 nan 0.000 0.512 530 T N -1.694 112.858 114.554 -0.004 0.000 3.043 530 T HA 0.419 4.768 4.350 -0.002 0.000 0.263 530 T C 0.916 175.590 174.700 -0.043 0.000 1.094 530 T CA 1.683 63.770 62.100 -0.022 0.000 1.127 530 T CB 0.496 69.357 68.868 -0.012 0.000 0.905 530 T HN 0.556 nan 8.240 nan 0.000 0.490 531 Q N 0.120 119.897 119.800 -0.040 0.000 2.347 531 Q HA 0.617 4.956 4.340 -0.002 0.000 0.271 531 Q C -2.158 173.821 176.000 -0.036 0.000 1.064 531 Q CA -1.012 54.768 55.803 -0.038 0.000 0.800 531 Q CB 2.196 30.918 28.738 -0.027 0.000 1.304 531 Q HN 0.245 nan 8.270 nan 0.000 0.438 532 L N 3.713 124.926 121.223 -0.017 0.000 2.287 532 L HA 0.476 4.815 4.340 -0.002 0.000 0.287 532 L C -1.194 175.760 176.870 0.141 0.000 1.022 532 L CA -0.087 54.775 54.840 0.037 0.000 0.814 532 L CB 1.489 43.513 42.059 -0.058 0.000 1.217 532 L HN 0.666 nan 8.230 nan 0.000 0.420 533 M N 6.775 126.444 119.600 0.115 0.000 2.061 533 M HA 0.428 4.906 4.480 -0.002 0.000 0.346 533 M C -1.293 175.075 176.300 0.113 0.000 1.112 533 M CA -0.293 55.053 55.300 0.076 0.000 1.021 533 M CB 0.651 33.262 32.600 0.019 0.000 1.530 533 M HN 0.514 nan 8.290 nan 0.000 0.437 534 I N 4.883 125.534 120.570 0.135 0.000 2.404 534 I HA 0.326 4.495 4.170 -0.002 0.000 0.293 534 I C 1.064 177.169 176.117 -0.019 0.000 0.992 534 I CA -0.355 60.997 61.300 0.087 0.000 1.149 534 I CB 1.803 39.879 38.000 0.126 0.000 1.315 534 I HN 0.692 nan 8.210 nan 0.000 0.446 535 R N 2.166 122.637 120.500 -0.049 0.000 2.140 535 R HA 0.173 4.511 4.340 -0.002 0.000 0.213 535 R C 0.150 176.378 176.300 -0.120 0.000 1.059 535 R CA 0.487 56.546 56.100 -0.068 0.000 1.000 535 R CB 0.286 30.570 30.300 -0.027 0.000 0.910 535 R HN 0.594 nan 8.270 nan 0.000 0.455 536 S N -1.049 114.561 115.700 -0.150 0.000 2.715 536 S HA 0.412 4.880 4.470 -0.002 0.000 0.307 536 S C -1.160 173.289 174.600 -0.251 0.000 1.119 536 S CA -0.735 57.376 58.200 -0.148 0.000 0.937 536 S CB 1.035 64.184 63.200 -0.084 0.000 1.150 536 S HN 0.021 nan 8.310 nan 0.000 0.521 537 Y N 1.453 121.703 120.300 -0.085 0.000 2.327 537 Y HA 0.487 5.036 4.550 -0.002 0.000 0.336 537 Y C 0.838 176.695 175.900 -0.071 0.000 1.035 537 Y CA -0.099 57.958 58.100 -0.072 0.000 1.165 537 Y CB 0.717 39.128 38.460 -0.082 0.000 1.181 537 Y HN 0.451 nan 8.280 nan 0.000 0.494 538 E N 2.840 123.085 120.200 0.076 0.000 2.408 538 E HA 0.624 4.972 4.350 -0.002 0.000 0.275 538 E C -1.790 174.739 176.600 -0.119 0.000 0.935 538 E CA -1.047 55.324 56.400 -0.047 0.000 0.775 538 E CB 3.264 32.853 29.700 -0.184 0.000 1.277 538 E HN 0.412 nan 8.360 nan 0.000 0.455 539 L N -0.050 121.074 121.223 -0.166 0.000 2.545 539 L HA 0.726 5.064 4.340 -0.002 0.000 0.258 539 L C -0.812 175.991 176.870 -0.112 0.000 0.942 539 L CA -0.033 54.666 54.840 -0.235 0.000 0.855 539 L CB 2.183 44.007 42.059 -0.393 0.000 1.374 539 L HN 0.673 nan 8.230 nan 0.000 0.411 540 G N 1.721 110.473 108.800 -0.081 0.000 2.684 540 G HA2 0.675 4.634 3.960 -0.002 0.000 0.290 540 G HA3 0.675 4.634 3.960 -0.002 0.000 0.290 540 G C -1.794 173.089 174.900 -0.028 0.000 1.425 540 G CA -0.085 45.022 45.100 0.012 0.000 0.822 540 G HN 1.044 nan 8.290 nan 0.000 0.482 541 V N -1.678 118.209 119.914 -0.046 0.000 2.656 541 V HA 0.852 4.970 4.120 -0.002 0.000 0.307 541 V C -0.910 175.041 176.094 -0.239 0.000 1.051 541 V CA -1.141 61.003 62.300 -0.260 0.000 0.893 541 V CB 1.418 32.836 31.823 -0.676 0.000 0.999 541 V HN 0.889 nan 8.190 nan 0.000 0.426 542 L N 4.930 126.031 121.223 -0.203 0.000 2.296 542 L HA 0.744 5.082 4.340 -0.002 0.000 0.286 542 L C -1.059 175.788 176.870 -0.038 0.000 1.023 542 L CA -0.222 54.601 54.840 -0.027 0.000 0.812 542 L CB 1.211 43.272 42.059 0.004 0.000 1.223 542 L HN 0.637 nan 8.230 nan 0.000 0.421 543 F N 6.072 126.218 119.950 0.327 0.000 2.385 543 F HA 0.509 5.035 4.527 -0.002 0.000 0.360 543 F C -0.216 175.931 175.800 0.577 0.000 1.122 543 F CA -0.347 57.926 58.000 0.454 0.000 1.090 543 F CB 0.985 40.239 39.000 0.424 0.000 1.150 543 F HN 0.237 nan 8.300 nan 0.000 0.472 544 L N 6.086 127.704 121.223 0.659 0.000 2.333 544 L HA 0.368 4.706 4.340 -0.002 0.000 0.280 544 L C -1.700 175.376 176.870 0.343 0.000 1.004 544 L CA -1.883 53.198 54.840 0.403 0.000 0.820 544 L CB 2.336 44.533 42.059 0.230 0.000 1.247 544 L HN 0.315 nan 8.230 nan 0.000 0.416 545 P HA -0.207 nan 4.420 nan 0.000 0.216 545 P C 1.519 178.841 177.300 0.036 0.000 1.150 545 P CA 1.374 64.262 63.100 -0.353 0.000 0.843 545 P CB 0.232 31.565 31.700 -0.611 0.000 0.787 546 S N -0.607 115.129 115.700 0.060 0.000 2.419 546 S HA -0.120 4.349 4.470 -0.002 0.000 0.233 546 S C 2.046 176.731 174.600 0.141 0.000 1.016 546 S CA 1.137 59.395 58.200 0.096 0.000 0.974 546 S CB -1.379 61.883 63.200 0.103 0.000 0.786 546 S HN 0.142 nan 8.310 nan 0.000 0.492 547 A N 1.158 124.101 122.820 0.205 0.000 2.119 547 A HA 0.346 4.665 4.320 -0.002 0.000 0.217 547 A C 1.998 179.675 177.584 0.155 0.000 1.153 547 A CA 0.718 52.858 52.037 0.173 0.000 0.692 547 A CB -0.499 18.623 19.000 0.205 0.000 0.799 547 A HN 0.579 nan 8.150 nan 0.000 0.458 548 L N -1.803 119.545 121.223 0.209 0.000 2.693 548 L HA 0.274 4.613 4.340 -0.002 0.000 0.235 548 L C 1.430 178.377 176.870 0.128 0.000 1.127 548 L CA 0.472 55.418 54.840 0.178 0.000 0.914 548 L CB 0.049 42.275 42.059 0.279 0.000 1.193 548 L HN 0.508 nan 8.230 nan 0.000 0.502 549 G N 1.130 109.996 108.800 0.109 0.000 2.137 549 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.237 549 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.237 549 G C -0.111 174.832 174.900 0.071 0.000 1.002 549 G CA 0.062 45.209 45.100 0.077 0.000 0.702 549 G HN 0.225 nan 8.290 nan 0.000 0.515 550 L N -0.964 120.304 121.223 0.075 0.000 2.286 550 L HA 0.608 4.947 4.340 -0.002 0.000 0.265 550 L C 0.740 177.600 176.870 -0.016 0.000 1.012 550 L CA -1.138 53.731 54.840 0.049 0.000 0.818 550 L CB 1.114 43.234 42.059 0.101 0.000 1.337 550 L HN -0.079 nan 8.230 nan 0.000 0.438 551 D N -0.695 119.689 120.400 -0.026 0.000 2.338 551 D HA 0.064 4.703 4.640 -0.002 0.000 0.208 551 D C 0.209 176.448 176.300 -0.103 0.000 0.997 551 D CA 0.708 54.676 54.000 -0.054 0.000 0.880 551 D CB 0.814 41.601 40.800 -0.022 0.000 0.980 551 D HN 0.543 nan 8.370 nan 0.000 0.509 552 S N -0.986 114.650 115.700 -0.108 0.000 2.615 552 S HA 0.546 5.015 4.470 -0.002 0.000 0.269 552 S C -1.069 173.467 174.600 -0.108 0.000 1.161 552 S CA -0.972 57.147 58.200 -0.135 0.000 0.817 552 S CB 1.164 64.408 63.200 0.074 0.000 1.131 552 S HN -0.044 nan 8.310 nan 0.000 0.467 553 F N 1.240 121.278 119.950 0.146 0.000 2.450 553 F HA 0.584 5.110 4.527 -0.002 0.000 0.332 553 F C 0.590 176.439 175.800 0.081 0.000 1.093 553 F CA -0.998 57.086 58.000 0.139 0.000 1.003 553 F CB 1.630 40.703 39.000 0.123 0.000 1.151 553 F HN 0.667 nan 8.300 nan 0.000 0.474 554 K N 1.914 122.479 120.400 0.275 0.000 2.218 554 K HA 0.428 4.747 4.320 -0.002 0.000 0.276 554 K C -1.051 175.604 176.600 0.092 0.000 1.022 554 K CA -0.475 55.893 56.287 0.135 0.000 0.946 554 K CB 1.113 33.670 32.500 0.095 0.000 1.000 554 K HN 0.474 nan 8.250 nan 0.000 0.468 555 V N 4.935 124.874 119.914 0.040 0.000 2.488 555 V HA 0.058 4.177 4.120 -0.002 0.000 0.277 555 V C 0.436 176.507 176.094 -0.038 0.000 1.046 555 V CA -0.360 61.940 62.300 -0.001 0.000 0.986 555 V CB 0.900 32.721 31.823 -0.004 0.000 0.989 555 V HN 0.759 nan 8.190 nan 0.000 0.475 556 K N 4.182 124.527 120.400 -0.092 0.000 2.382 556 K HA 0.055 4.373 4.320 -0.002 0.000 0.286 556 K C 0.969 177.523 176.600 -0.077 0.000 1.062 556 K CA -0.345 55.874 56.287 -0.113 0.000 1.000 556 K CB 0.570 32.940 32.500 -0.216 0.000 0.954 556 K HN 0.597 nan 8.250 nan 0.000 0.470 557 Q N 2.017 121.786 119.800 -0.053 0.000 2.124 557 Q HA -0.105 4.234 4.340 -0.002 0.000 0.202 557 Q C 0.341 176.327 176.000 -0.024 0.000 0.977 557 Q CA 1.623 57.404 55.803 -0.037 0.000 0.850 557 Q CB -0.072 28.647 28.738 -0.030 0.000 0.901 557 Q HN 0.599 nan 8.270 nan 0.000 0.429 558 K N 0.222 120.610 120.400 -0.020 0.000 2.449 558 K HA 0.304 4.623 4.320 -0.002 0.000 0.257 558 K C -0.520 176.096 176.600 0.025 0.000 0.989 558 K CA -0.640 55.658 56.287 0.018 0.000 0.916 558 K CB -0.195 32.316 32.500 0.018 0.000 1.136 558 K HN 0.078 nan 8.250 nan 0.000 0.439 569 T N -1.677 113.012 114.554 0.224 0.000 2.840 569 T HA 0.643 4.991 4.350 -0.002 0.000 0.287 569 T C -0.677 173.914 174.700 -0.182 0.000 0.991 569 T CA -0.517 61.629 62.100 0.076 0.000 0.964 569 T CB 0.668 69.545 68.868 0.014 0.000 0.954 569 T HN 0.625 nan 8.240 nan 0.000 0.438 570 F N 6.578 126.206 119.950 -0.537 0.000 2.443 570 F HA 0.450 4.976 4.527 -0.002 0.000 0.353 570 F C -1.833 173.539 175.800 -0.714 0.000 1.101 570 F CA -2.172 55.174 58.000 -1.090 0.000 1.226 570 F CB 1.326 39.617 39.000 -1.181 0.000 1.140 570 F HN 0.408 nan 8.300 nan 0.000 0.557 571 P HA 0.067 nan 4.420 nan 0.000 0.247 571 P C -0.735 176.418 177.300 -0.245 0.000 1.756 571 P CA 0.041 62.694 63.100 -0.744 0.000 1.117 571 P CB 0.371 31.485 31.700 -0.977 0.000 1.869 572 V N 6.829 126.692 119.914 -0.086 0.000 2.450 572 V HA 0.029 4.148 4.120 -0.002 0.000 0.281 572 V C -0.768 175.324 176.094 -0.002 0.000 1.019 572 V CA -0.566 61.691 62.300 -0.071 0.000 1.062 572 V CB 0.668 32.405 31.823 -0.142 0.000 0.979 572 V HN 0.393 nan 8.190 nan 0.000 0.477 573 P HA 0.061 nan 4.420 nan 0.000 0.245 573 P C -0.319 176.841 177.300 -0.233 0.000 1.206 573 P CA 0.622 63.603 63.100 -0.198 0.000 0.781 573 P CB 0.127 31.783 31.700 -0.073 0.000 0.994 574 Y N -2.124 118.091 120.300 -0.142 0.000 2.659 574 Y HA 0.672 5.220 4.550 -0.002 0.000 0.333 574 Y C -0.065 175.669 175.900 -0.278 0.000 1.064 574 Y CA -1.883 55.979 58.100 -0.397 0.000 1.141 574 Y CB -0.082 37.985 38.460 -0.655 0.000 1.316 574 Y HN -0.370 nan 8.280 nan 0.000 0.509 575 D N 1.290 121.614 120.400 -0.126 0.000 2.341 575 D HA 0.421 5.059 4.640 -0.002 0.000 0.245 575 D C -0.666 175.551 176.300 -0.138 0.000 1.106 575 D CA 0.149 54.061 54.000 -0.147 0.000 0.905 575 D CB 1.495 42.184 40.800 -0.186 0.000 1.202 575 D HN 0.497 nan 8.370 nan 0.000 0.426 576 L N 1.900 122.997 121.223 -0.209 0.000 2.354 576 L HA 0.421 4.760 4.340 -0.002 0.000 0.264 576 L C -2.021 174.598 176.870 -0.418 0.000 1.008 576 L CA -1.749 52.855 54.840 -0.393 0.000 0.819 576 L CB 1.930 43.785 42.059 -0.340 0.000 1.339 576 L HN 0.225 nan 8.230 nan 0.000 0.420 577 P HA 0.298 nan 4.420 nan 0.000 0.274 577 P C -2.727 174.209 177.300 -0.607 0.000 1.246 577 P CA -1.352 61.038 63.100 -1.183 0.000 0.795 577 P CB -0.322 30.689 31.700 -1.148 0.000 1.006 578 P HA 0.153 nan 4.420 nan 0.000 0.268 578 P C -0.244 177.102 177.300 0.076 0.000 1.205 578 P CA 0.194 63.167 63.100 -0.212 0.000 0.771 578 P CB 0.411 31.954 31.700 -0.260 0.000 0.858 579 E N 2.659 122.949 120.200 0.150 0.000 2.197 579 E HA 0.245 4.593 4.350 -0.002 0.000 0.281 579 E C -0.597 176.176 176.600 0.289 0.000 0.995 579 E CA -0.939 55.583 56.400 0.203 0.000 0.808 579 E CB 0.596 30.342 29.700 0.077 0.000 1.093 579 E HN 0.212 nan 8.360 nan 0.000 0.394 580 L N 4.834 126.171 121.223 0.191 0.000 2.483 580 L HA 0.028 4.366 4.340 -0.002 0.000 0.275 580 L C -0.626 176.313 176.870 0.115 0.000 1.220 580 L CA 0.178 54.968 54.840 -0.083 0.000 0.833 580 L CB 0.082 42.101 42.059 -0.067 0.000 1.102 580 L HN 0.510 nan 8.230 nan 0.000 0.490 581 Y N 2.911 123.164 120.300 -0.078 0.000 2.717 581 Y HA 0.205 4.754 4.550 -0.002 0.000 0.330 581 Y C 1.135 177.039 175.900 0.006 0.000 1.217 581 Y CA -0.030 58.076 58.100 0.010 0.000 1.506 581 Y CB -0.255 38.240 38.460 0.058 0.000 1.268 581 Y HN 0.725 nan 8.280 nan 0.000 0.561 582 G N 1.585 110.459 108.800 0.124 0.000 2.664 582 G HA2 0.188 4.147 3.960 -0.002 0.000 0.242 582 G HA3 0.188 4.147 3.960 -0.002 0.000 0.242 582 G C 0.903 175.847 174.900 0.074 0.000 1.225 582 G CA 0.052 45.193 45.100 0.069 0.000 0.849 582 G HN 0.739 nan 8.290 nan 0.000 0.581 583 S N -0.606 115.127 115.700 0.055 0.000 2.447 583 S HA -0.123 4.345 4.470 -0.002 0.000 0.233 583 S C 1.748 176.377 174.600 0.049 0.000 1.006 583 S CA 1.417 59.650 58.200 0.056 0.000 0.957 583 S CB -0.137 63.089 63.200 0.042 0.000 0.773 583 S HN 0.784 nan 8.310 nan 0.000 0.507 584 K N 0.650 121.069 120.400 0.032 0.000 2.404 584 K HA 0.184 4.503 4.320 -0.002 0.000 0.194 584 K C -0.591 176.010 176.600 0.001 0.000 1.023 584 K CA -0.136 56.166 56.287 0.024 0.000 1.094 584 K CB -0.027 32.486 32.500 0.021 0.000 0.841 584 K HN 0.204 nan 8.250 nan 0.000 0.523 585 D N 2.136 122.517 120.400 -0.032 0.000 2.313 585 D HA 0.211 4.849 4.640 -0.002 0.000 0.247 585 D C -0.352 175.874 176.300 -0.124 0.000 1.094 585 D CA -0.028 53.874 54.000 -0.163 0.000 0.925 585 D CB 1.242 41.811 40.800 -0.384 0.000 1.188 585 D HN 0.125 nan 8.370 nan 0.000 0.430 586 R N 1.090 121.498 120.500 -0.153 0.000 2.795 586 R HA 0.422 4.760 4.340 -0.002 0.000 0.275 586 R C -2.464 173.873 176.300 0.060 0.000 0.981 586 R CA -1.719 54.390 56.100 0.014 0.000 0.917 586 R CB 2.114 32.461 30.300 0.079 0.000 1.202 586 R HN 0.230 nan 8.270 nan 0.000 0.469 587 P HA -0.115 nan 4.420 nan 0.000 0.268 587 P C -0.546 177.035 177.300 0.470 0.000 1.205 587 P CA -0.129 63.337 63.100 0.610 0.000 0.771 587 P CB 0.611 32.621 31.700 0.517 0.000 0.858 588 W N 5.832 127.374 121.300 0.402 0.000 2.397 588 W HA 0.182 4.841 4.660 -0.002 0.000 0.327 588 W C -1.509 175.278 176.519 0.446 0.000 1.421 588 W CA 0.154 57.643 57.345 0.239 0.000 1.288 588 W CB 0.016 29.484 29.460 0.013 0.000 1.312 588 W HN 0.266 nan 8.180 nan 0.000 0.559 589 I N 9.555 129.751 120.570 -0.623 0.000 2.418 589 I HA 0.073 4.241 4.170 -0.002 0.000 0.287 589 I C 0.752 176.519 176.117 -0.584 0.000 1.008 589 I CA -0.809 60.258 61.300 -0.388 0.000 1.104 589 I CB 1.359 39.244 38.000 -0.192 0.000 1.264 589 I HN 0.618 nan 8.210 nan 0.000 0.438 590 W N 6.768 127.860 121.300 -0.347 0.000 2.678 590 W HA 0.025 4.683 4.660 -0.003 0.000 0.256 590 W C 0.507 177.228 176.519 0.337 0.000 1.280 590 W CA 0.526 57.932 57.345 0.101 0.000 1.345 590 W CB -0.909 28.879 29.460 0.546 0.000 1.118 590 W HN 0.610 nan 8.180 nan 0.000 0.629 591 N N 1.697 120.482 118.700 0.142 0.000 2.351 591 N HA 0.156 4.895 4.740 -0.002 0.000 0.254 591 N C -0.188 175.270 175.510 -0.087 0.000 1.241 591 N CA -0.196 52.803 53.050 -0.085 0.000 0.883 591 N CB -0.862 37.511 38.487 -0.189 0.000 1.202 591 N HN 0.431 nan 8.380 nan 0.000 0.512 592 I N -3.771 116.736 120.570 -0.106 0.000 2.785 592 I HA 0.749 4.917 4.170 -0.002 0.000 0.302 592 I C -2.902 172.989 176.117 -0.375 0.000 1.069 592 I CA -2.608 58.539 61.300 -0.255 0.000 1.045 592 I CB 2.799 40.614 38.000 -0.309 0.000 1.236 592 I HN -0.299 nan 8.210 nan 0.000 0.429 593 P HA 0.267 nan 4.420 nan 0.000 0.281 593 P C -1.773 175.171 177.300 -0.593 0.000 1.249 593 P CA -0.005 62.900 63.100 -0.324 0.000 0.810 593 P CB 0.388 31.962 31.700 -0.209 0.000 1.008 594 Y N 0.531 120.828 120.300 -0.005 0.000 2.363 594 Y HA 0.297 4.846 4.550 -0.002 0.000 0.325 594 Y C 0.941 176.823 175.900 -0.030 0.000 0.984 594 Y CA -0.566 57.493 58.100 -0.069 0.000 1.248 594 Y CB 1.615 39.910 38.460 -0.273 0.000 1.116 594 Y HN 0.142 nan 8.280 nan 0.000 0.470 595 V N -1.953 118.026 119.914 0.109 0.000 3.398 595 V HA 0.369 4.488 4.120 -0.002 0.000 0.298 595 V C 1.104 177.268 176.094 0.118 0.000 1.496 595 V CA 0.567 62.930 62.300 0.105 0.000 1.044 595 V CB 0.081 31.928 31.823 0.040 0.000 0.880 595 V HN 0.495 nan 8.190 nan 0.000 0.443 596 K N 0.807 121.291 120.400 0.140 0.000 2.323 596 K HA 0.810 5.128 4.320 -0.002 0.000 0.197 596 K C 0.908 177.591 176.600 0.139 0.000 1.043 596 K CA 0.960 57.318 56.287 0.118 0.000 0.997 596 K CB 0.240 32.801 32.500 0.101 0.000 0.807 596 K HN 1.348 nan 8.250 nan 0.000 0.497 597 A N 1.428 124.369 122.820 0.202 0.000 2.455 597 A HA 0.673 4.991 4.320 -0.002 0.000 0.300 597 A C -3.153 174.596 177.584 0.276 0.000 1.040 597 A CA -1.708 50.445 52.037 0.194 0.000 0.697 597 A CB 1.729 20.826 19.000 0.162 0.000 1.265 597 A HN 0.088 nan 8.150 nan 0.000 0.407 598 P HA 0.334 nan 4.420 nan 0.000 0.276 598 P C -0.969 176.357 177.300 0.044 0.000 1.244 598 P CA 0.010 63.225 63.100 0.192 0.000 0.801 598 P CB 0.908 32.677 31.700 0.115 0.000 1.006 599 D N -0.502 119.853 120.400 -0.074 0.000 2.478 599 D HA 0.070 4.709 4.640 -0.002 0.000 0.269 599 D C 1.068 177.234 176.300 -0.225 0.000 1.232 599 D CA -0.346 53.436 54.000 -0.364 0.000 1.059 599 D CB -1.075 39.317 40.800 -0.680 0.000 1.104 599 D HN 0.203 nan 8.370 nan 0.000 0.566 600 T N -0.879 113.478 114.554 -0.327 0.000 2.718 600 T HA -0.227 4.121 4.350 -0.002 0.000 0.266 600 T C 1.001 175.460 174.700 -0.402 0.000 1.033 600 T CA 1.676 63.535 62.100 -0.403 0.000 1.151 600 T CB -0.476 68.039 68.868 -0.589 0.000 0.853 600 T HN 0.446 nan 8.240 nan 0.000 0.466 601 H N -0.546 118.502 119.070 -0.036 0.000 2.520 601 H HA 0.395 4.950 4.556 -0.002 0.000 0.284 601 H C 1.757 177.104 175.328 0.031 0.000 1.037 601 H CA 0.385 56.438 56.048 0.007 0.000 1.168 601 H CB 0.023 29.801 29.762 0.026 0.000 1.497 601 H HN 0.510 nan 8.280 nan 0.000 0.547 602 G N 1.722 110.573 108.800 0.085 0.000 2.198 602 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.260 602 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.260 602 G C -0.033 174.951 174.900 0.140 0.000 1.025 602 G CA 0.040 45.196 45.100 0.093 0.000 0.769 602 G HN 0.318 nan 8.290 nan 0.000 0.507 603 N N -0.596 118.220 118.700 0.193 0.000 2.459 603 N HA 0.751 5.489 4.740 -0.002 0.000 0.288 603 N C 0.497 176.234 175.510 0.380 0.000 1.186 603 N CA -0.491 52.711 53.050 0.254 0.000 0.917 603 N CB 0.855 39.509 38.487 0.279 0.000 1.219 603 N HN 0.035 nan 8.380 nan 0.000 0.525 604 M N -0.109 119.703 119.600 0.353 0.000 2.649 604 M HA 0.368 4.847 4.480 -0.002 0.000 0.294 604 M C -0.326 176.221 176.300 0.412 0.000 1.206 604 M CA -0.626 54.901 55.300 0.377 0.000 0.928 604 M CB 1.026 33.747 32.600 0.201 0.000 1.571 604 M HN 0.495 nan 8.290 nan 0.000 0.501 605 W N 1.777 123.060 121.300 -0.028 0.000 2.463 605 W HA 0.627 5.285 4.660 -0.002 0.000 0.316 605 W C -2.149 174.357 176.519 -0.022 0.000 1.004 605 W CA -0.547 56.789 57.345 -0.016 0.000 1.309 605 W CB 1.186 30.562 29.460 -0.141 0.000 1.288 605 W HN 0.250 nan 8.180 nan 0.000 0.423 606 V N 7.824 127.498 119.914 -0.400 0.000 2.327 606 V HA 0.216 4.335 4.120 -0.002 0.000 0.272 606 V C -1.885 173.889 176.094 -0.533 0.000 1.019 606 V CA -1.370 60.703 62.300 -0.378 0.000 0.814 606 V CB 1.054 32.759 31.823 -0.197 0.000 1.040 606 V HN 0.401 nan 8.190 nan 0.000 0.440 607 P HA 0.622 nan 4.420 nan 0.000 0.275 607 P C -0.130 176.980 177.300 -0.317 0.000 1.228 607 P CA 0.295 63.085 63.100 -0.516 0.000 0.786 607 P CB 1.306 32.767 31.700 -0.399 0.000 0.927 608 S N 0.000 115.536 115.700 -0.273 0.000 2.498 608 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 608 S CA 0.000 58.088 58.200 -0.186 0.000 1.107 608 S CB 0.000 63.108 63.200 -0.153 0.000 0.593 608 S HN 0.000 nan 8.310 nan 0.000 0.517