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 1rgu_1_B 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 HASSMPNAES WPVVGQFSSV GSLGADESKW DATA SEQUENCE LCSEFKESML TLGXXXXXXX XXSVPLYLIY PSVENVRTSL EGYPAGGSLP DATA SEQUENCE YSIQTAEKQN WLHSYFHKWS AETSGRSNAM PHIKTYMRPS PDFSKIAWFL DATA SEQUENCE VTSANLSKAA WGALEKNGTQ LMIRSYELGV LFLPSALGLD SFKVKQKFFX DATA SEQUENCE XXXXXXXTFP VPYDLPPELY GSKDRPWIWN IPYVKAPDTH GNMWVP 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 0.000 175.372 175.510 -0.230 0.000 1.280 162 N CA 0.000 52.936 53.050 -0.190 0.000 0.885 162 N CB 0.000 38.386 38.487 -0.169 0.000 1.341 163 P HA 0.175 nan 4.420 nan 0.000 0.235 163 P C 0.559 177.674 177.300 -0.308 0.000 1.177 163 P CA 0.490 63.349 63.100 -0.402 0.000 0.785 163 P CB 0.094 31.440 31.700 -0.590 0.000 0.885 164 F N 0.101 120.025 119.950 -0.043 0.000 2.219 164 F HA 0.103 4.630 4.527 -0.001 0.000 0.294 164 F C 1.263 177.233 175.800 0.282 0.000 1.086 164 F CA 0.423 58.445 58.000 0.037 0.000 1.330 164 F CB -0.953 37.773 39.000 -0.456 0.000 1.047 164 F HN -0.192 nan 8.300 nan 0.000 0.495 165 Q N -0.586 119.325 119.800 0.184 0.000 2.475 165 Q HA -0.255 4.084 4.340 -0.001 0.000 0.280 165 Q C -0.587 175.580 176.000 0.278 0.000 1.234 165 Q CA 0.612 56.497 55.803 0.137 0.000 0.873 165 Q CB -2.462 26.354 28.738 0.130 0.000 1.256 165 Q HN 0.497 nan 8.270 nan 0.000 0.475 166 F N 0.696 120.602 119.950 -0.074 0.000 2.404 166 F HA 0.534 5.060 4.527 -0.001 0.000 0.354 166 F C -0.442 175.242 175.800 -0.194 0.000 1.122 166 F CA -0.661 57.378 58.000 0.065 0.000 1.080 166 F CB 0.675 39.586 39.000 -0.148 0.000 1.131 166 F HN -0.029 nan 8.300 nan 0.000 0.471 167 Y N 5.107 125.161 120.300 -0.410 0.000 2.602 167 Y HA 0.624 5.173 4.550 -0.001 0.000 0.342 167 Y C -0.706 174.957 175.900 -0.395 0.000 1.029 167 Y CA -1.123 56.824 58.100 -0.255 0.000 1.080 167 Y CB 1.630 40.078 38.460 -0.019 0.000 1.284 167 Y HN 0.394 nan 8.280 nan 0.000 0.485 168 L N 1.013 122.257 121.223 0.035 0.000 2.334 168 L HA 0.600 4.940 4.340 -0.001 0.000 0.270 168 L C 0.168 177.101 176.870 0.105 0.000 1.018 168 L CA -1.064 53.765 54.840 -0.017 0.000 0.811 168 L CB 1.850 43.873 42.059 -0.059 0.000 1.271 168 L HN 0.754 nan 8.230 nan 0.000 0.443 169 T N -1.394 113.189 114.554 0.049 0.000 2.882 169 T HA 0.253 4.602 4.350 -0.001 0.000 0.287 169 T C 0.152 174.944 174.700 0.152 0.000 1.014 169 T CA -0.766 61.395 62.100 0.103 0.000 1.049 169 T CB 1.069 69.924 68.868 -0.022 0.000 1.001 169 T HN 0.539 nan 8.240 nan 0.000 0.525 170 R N 0.606 121.238 120.500 0.220 0.000 2.623 170 R HA 0.344 4.683 4.340 -0.001 0.000 0.271 170 R C -1.162 175.224 176.300 0.144 0.000 1.043 170 R CA -0.232 55.983 56.100 0.192 0.000 1.083 170 R CB 0.094 30.534 30.300 0.233 0.000 0.974 170 R HN 0.560 nan 8.270 nan 0.000 0.436 171 V N 3.833 123.796 119.914 0.080 0.000 2.407 171 V HA 0.154 4.273 4.120 -0.001 0.000 0.291 171 V C -0.418 175.662 176.094 -0.022 0.000 1.018 171 V CA -0.659 61.647 62.300 0.010 0.000 0.842 171 V CB 1.897 33.716 31.823 -0.007 0.000 0.996 171 V HN 0.864 nan 8.190 nan 0.000 0.426 172 S N 3.775 119.421 115.700 -0.090 0.000 2.498 172 S HA 0.509 4.978 4.470 -0.001 0.000 0.281 172 S C 1.184 175.728 174.600 -0.094 0.000 1.265 172 S CA 0.606 58.757 58.200 -0.082 0.000 1.071 172 S CB 0.798 63.943 63.200 -0.091 0.000 0.894 172 S HN 1.406 nan 8.310 nan 0.000 0.491 173 G N 1.743 110.524 108.800 -0.032 0.000 2.612 173 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.200 173 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.200 173 G C 0.232 175.130 174.900 -0.003 0.000 1.053 173 G CA -0.293 44.793 45.100 -0.024 0.000 0.707 173 G HN 1.414 nan 8.290 nan 0.000 0.497 174 V N 0.481 120.399 119.914 0.006 0.000 3.032 174 V HA 0.523 4.642 4.120 -0.001 0.000 0.307 174 V C 0.792 176.932 176.094 0.075 0.000 1.097 174 V CA 0.071 62.405 62.300 0.057 0.000 1.191 174 V CB 0.484 32.355 31.823 0.080 0.000 0.964 174 V HN 0.485 nan 8.190 nan 0.000 0.494 175 K N 4.151 124.631 120.400 0.133 0.000 2.485 175 K HA 0.168 4.487 4.320 -0.001 0.000 0.277 175 K C -1.628 174.961 176.600 -0.019 0.000 0.990 175 K CA -0.450 55.867 56.287 0.050 0.000 0.994 175 K CB 0.290 32.812 32.500 0.036 0.000 0.906 175 K HN 0.569 nan 8.250 nan 0.000 0.488 176 P HA -0.282 nan 4.420 nan 0.000 0.217 176 P C 0.607 177.783 177.300 -0.206 0.000 1.148 176 P CA 1.442 64.480 63.100 -0.103 0.000 0.828 176 P CB 0.108 31.759 31.700 -0.082 0.000 0.783 177 K N -1.359 118.860 120.400 -0.301 0.000 2.209 177 K HA -0.170 4.149 4.320 -0.001 0.000 0.204 177 K C 1.093 177.239 176.600 -0.756 0.000 1.048 177 K CA 1.485 57.490 56.287 -0.469 0.000 0.940 177 K CB -0.868 31.335 32.500 -0.494 0.000 0.729 177 K HN 0.146 nan 8.250 nan 0.000 0.451 178 Y N 0.749 120.787 120.300 -0.437 0.000 2.490 178 Y HA 0.153 4.702 4.550 -0.001 0.000 0.281 178 Y C 1.167 176.673 175.900 -0.656 0.000 1.174 178 Y CA 0.034 57.735 58.100 -0.664 0.000 1.295 178 Y CB 0.193 38.541 38.460 -0.187 0.000 1.062 178 Y HN 0.187 nan 8.280 nan 0.000 0.522 179 N N -1.387 117.123 118.700 -0.317 0.000 2.197 179 N HA -0.035 4.705 4.740 -0.001 0.000 0.201 179 N C 1.832 177.283 175.510 -0.099 0.000 1.148 179 N CA 0.807 53.782 53.050 -0.125 0.000 0.883 179 N CB 0.101 38.571 38.487 -0.028 0.000 1.012 179 N HN 0.270 nan 8.380 nan 0.000 0.507 180 S N -0.639 114.928 115.700 -0.222 0.000 2.382 180 S HA -0.036 4.433 4.470 -0.001 0.000 0.228 180 S C 1.655 176.316 174.600 0.102 0.000 1.027 180 S CA 1.248 59.410 58.200 -0.063 0.000 0.991 180 S CB -0.525 62.617 63.200 -0.097 0.000 0.823 180 S HN 0.193 nan 8.310 nan 0.000 0.469 181 G N 0.658 109.624 108.800 0.277 0.000 3.609 181 G HA2 0.647 4.606 3.960 -0.001 0.000 0.280 181 G HA3 0.647 4.606 3.960 -0.001 0.000 0.280 181 G C 0.052 175.280 174.900 0.546 0.000 1.155 181 G CA 0.105 45.467 45.100 0.437 0.000 0.876 181 G HN 0.782 nan 8.290 nan 0.000 0.535 182 A N 0.039 123.106 122.820 0.411 0.000 2.281 182 A HA 0.897 5.216 4.320 -0.001 0.000 0.329 182 A C -0.777 176.941 177.584 0.224 0.000 1.122 182 A CA -0.555 51.702 52.037 0.367 0.000 0.850 182 A CB 1.178 20.375 19.000 0.327 0.000 1.207 182 A HN 0.255 nan 8.150 nan 0.000 0.495 183 L N 0.821 122.157 121.223 0.190 0.000 2.385 183 L HA 0.384 4.723 4.340 -0.001 0.000 0.273 183 L C -0.452 176.548 176.870 0.218 0.000 0.990 183 L CA -0.629 54.281 54.840 0.116 0.000 0.821 183 L CB 2.003 44.055 42.059 -0.013 0.000 1.279 183 L HN 0.960 nan 8.230 nan 0.000 0.412 184 H N 1.644 120.761 119.070 0.080 0.000 2.488 184 H HA 0.259 4.815 4.556 -0.001 0.000 0.347 184 H C 0.847 176.114 175.328 -0.102 0.000 1.174 184 H CA -0.057 56.060 56.048 0.116 0.000 1.307 184 H CB 1.604 31.388 29.762 0.036 0.000 1.517 184 H HN 0.638 nan 8.280 nan 0.000 0.554 185 I N 2.136 122.169 120.570 -0.896 0.000 2.335 185 I HA -0.262 3.907 4.170 -0.001 0.000 0.251 185 I C 1.570 177.316 176.117 -0.619 0.000 1.129 185 I CA 1.454 62.123 61.300 -1.051 0.000 1.402 185 I CB -0.108 36.806 38.000 -1.811 0.000 1.069 185 I HN 0.649 nan 8.210 nan 0.000 0.424 186 K N 0.544 120.764 120.400 -0.300 0.000 2.097 186 K HA -0.192 4.127 4.320 -0.001 0.000 0.206 186 K C 1.656 178.096 176.600 -0.268 0.000 1.049 186 K CA 1.735 57.894 56.287 -0.213 0.000 0.933 186 K CB -0.206 32.269 32.500 -0.041 0.000 0.717 186 K HN 0.466 nan 8.250 nan 0.000 0.442 187 D N 0.993 121.242 120.400 -0.253 0.000 2.097 187 D HA -0.143 4.496 4.640 -0.001 0.000 0.195 187 D C 1.922 177.713 176.300 -0.850 0.000 0.989 187 D CA 1.113 54.877 54.000 -0.393 0.000 0.827 187 D CB -0.205 40.441 40.800 -0.255 0.000 0.966 187 D HN 0.200 nan 8.370 nan 0.000 0.456 188 I N 0.579 120.686 120.570 -0.772 0.000 2.361 188 I HA -0.200 3.969 4.170 -0.001 0.000 0.251 188 I C 2.030 177.727 176.117 -0.700 0.000 1.133 188 I CA 0.770 61.525 61.300 -0.909 0.000 1.413 188 I CB -0.013 37.725 38.000 -0.435 0.000 1.073 188 I HN -0.062 nan 8.210 nan 0.000 0.424 189 L N 0.038 120.959 121.223 -0.503 0.000 2.607 189 L HA 0.112 4.451 4.340 -0.001 0.000 0.228 189 L C 1.305 178.126 176.870 -0.082 0.000 1.123 189 L CA -0.303 54.369 54.840 -0.280 0.000 0.890 189 L CB -0.204 41.578 42.059 -0.462 0.000 1.103 189 L HN 0.216 nan 8.230 nan 0.000 0.468 190 S N 0.223 115.803 115.700 -0.200 0.000 2.579 190 S HA 0.139 4.608 4.470 -0.001 0.000 0.275 190 S C -1.294 173.396 174.600 0.149 0.000 1.345 190 S CA -1.042 57.130 58.200 -0.046 0.000 1.031 190 S CB 0.686 63.819 63.200 -0.111 0.000 0.892 190 S HN -0.055 nan 8.310 nan 0.000 0.529 191 P HA -0.111 nan 4.420 nan 0.000 0.218 191 P C 1.440 178.819 177.300 0.132 0.000 1.146 191 P CA 1.058 64.302 63.100 0.239 0.000 0.813 191 P CB -0.159 31.565 31.700 0.041 0.000 0.778 192 L N -2.698 118.597 121.223 0.120 0.000 2.265 192 L HA -0.110 4.229 4.340 -0.001 0.000 0.215 192 L C 2.226 179.183 176.870 0.144 0.000 1.117 192 L CA 1.084 55.995 54.840 0.118 0.000 0.782 192 L CB -0.744 41.400 42.059 0.142 0.000 0.914 192 L HN -0.107 nan 8.230 nan 0.000 0.441 193 F N -0.234 119.639 119.950 -0.128 0.000 2.615 193 F HA 0.277 4.803 4.527 -0.001 0.000 0.297 193 F C 1.318 176.796 175.800 -0.537 0.000 1.124 193 F CA 0.260 58.135 58.000 -0.209 0.000 1.451 193 F CB 0.116 39.053 39.000 -0.106 0.000 1.103 193 F HN 0.021 nan 8.300 nan 0.000 0.569 194 G N -1.059 107.486 108.800 -0.425 0.000 2.350 194 G HA2 0.170 4.129 3.960 -0.001 0.000 0.305 194 G HA3 0.170 4.129 3.960 -0.001 0.000 0.305 194 G C -1.106 173.531 174.900 -0.439 0.000 1.479 194 G CA -1.125 43.431 45.100 -0.907 0.000 0.949 194 G HN -0.216 nan 8.290 nan 0.000 0.651 195 T N 1.865 116.305 114.554 -0.189 0.000 2.782 195 T HA 0.393 4.742 4.350 -0.001 0.000 0.298 195 T C 0.585 175.219 174.700 -0.109 0.000 0.944 195 T CA -0.182 61.924 62.100 0.011 0.000 1.001 195 T CB 0.802 69.737 68.868 0.113 0.000 0.932 195 T HN 0.546 nan 8.240 nan 0.000 0.524 196 L N 4.779 125.566 121.223 -0.727 0.000 2.490 196 L HA 0.109 4.448 4.340 -0.001 0.000 0.274 196 L C 1.023 177.711 176.870 -0.303 0.000 1.201 196 L CA 0.686 55.232 54.840 -0.489 0.000 0.869 196 L CB 0.703 42.244 42.059 -0.864 0.000 1.123 196 L HN 0.480 nan 8.230 nan 0.000 0.484 197 V N 2.094 121.960 119.914 -0.080 0.000 3.219 197 V HA 0.324 4.444 4.120 -0.001 0.000 0.240 197 V C 0.406 176.496 176.094 -0.007 0.000 1.222 197 V CA 0.848 63.131 62.300 -0.028 0.000 1.181 197 V CB 0.891 32.720 31.823 0.011 0.000 0.941 197 V HN 0.827 nan 8.190 nan 0.000 0.471 198 S N -0.740 114.983 115.700 0.039 0.000 2.586 198 S HA 0.583 5.053 4.470 -0.001 0.000 0.277 198 S C -1.206 173.579 174.600 0.308 0.000 1.131 198 S CA 0.171 58.452 58.200 0.135 0.000 0.848 198 S CB 1.923 65.171 63.200 0.080 0.000 1.091 198 S HN 0.574 nan 8.310 nan 0.000 0.453 199 S N 1.702 117.612 115.700 0.351 0.000 2.556 199 S HA 0.893 5.363 4.470 -0.001 0.000 0.271 199 S C -0.918 173.761 174.600 0.131 0.000 1.135 199 S CA -0.446 57.902 58.200 0.247 0.000 0.858 199 S CB 1.547 64.883 63.200 0.226 0.000 1.114 199 S HN 1.552 nan 8.310 nan 0.000 0.468 200 A N 2.078 124.752 122.820 -0.243 0.000 2.330 200 A HA 0.757 5.076 4.320 -0.001 0.000 0.313 200 A C -0.771 176.795 177.584 -0.030 0.000 1.124 200 A CA -0.686 51.169 52.037 -0.304 0.000 0.774 200 A CB 1.236 19.708 19.000 -0.880 0.000 1.198 200 A HN 0.684 nan 8.150 nan 0.000 0.465 201 Q N 2.209 122.043 119.800 0.058 0.000 2.394 201 Q HA 0.360 4.700 4.340 -0.001 0.000 0.259 201 Q C -1.544 174.645 176.000 0.314 0.000 1.021 201 Q CA 0.025 55.993 55.803 0.276 0.000 0.805 201 Q CB 1.144 30.100 28.738 0.363 0.000 1.226 201 Q HN 0.615 nan 8.270 nan 0.000 0.476 202 F N 2.139 122.235 119.950 0.243 0.000 2.420 202 F HA 0.404 4.930 4.527 -0.001 0.000 0.352 202 F C 0.975 176.979 175.800 0.340 0.000 1.108 202 F CA -0.065 58.147 58.000 0.354 0.000 1.162 202 F CB 0.760 39.953 39.000 0.322 0.000 1.118 202 F HN 0.371 nan 8.300 nan 0.000 0.510 203 N N 1.143 120.199 118.700 0.593 0.000 3.308 203 N HA 0.066 4.806 4.740 -0.001 0.000 0.276 203 N C -0.472 175.284 175.510 0.411 0.000 1.533 203 N CA -0.404 52.762 53.050 0.193 0.000 0.878 203 N CB 0.909 39.143 38.487 -0.421 0.000 1.566 203 N HN 0.430 nan 8.380 nan 0.000 0.546 204 Y N 0.605 120.926 120.300 0.034 0.000 2.284 204 Y HA 0.461 5.010 4.550 -0.001 0.000 0.293 204 Y C 0.381 176.400 175.900 0.199 0.000 1.140 204 Y CA 0.602 58.826 58.100 0.208 0.000 1.153 204 Y CB -0.047 38.507 38.460 0.157 0.000 1.114 204 Y HN 0.460 nan 8.280 nan 0.000 0.521 205 C N 1.874 121.079 119.300 -0.158 0.000 2.382 205 C HA 0.586 5.045 4.460 -0.001 0.000 0.327 205 C C -1.231 173.606 174.990 -0.254 0.000 1.250 205 C CA -0.753 58.164 59.018 -0.168 0.000 1.707 205 C CB -0.293 27.347 27.740 -0.166 0.000 2.272 205 C HN 0.255 nan 8.230 nan 0.000 0.506 206 F N 1.619 121.586 119.950 0.029 0.000 2.556 206 F HA 0.415 4.941 4.527 -0.001 0.000 0.314 206 F C -0.051 175.791 175.800 0.069 0.000 1.106 206 F CA -0.703 57.347 58.000 0.083 0.000 0.911 206 F CB 1.157 40.197 39.000 0.066 0.000 1.190 206 F HN 0.413 nan 8.300 nan 0.000 0.448 207 D N 2.416 122.995 120.400 0.299 0.000 2.461 207 D HA 0.325 4.965 4.640 -0.001 0.000 0.240 207 D C 0.569 177.067 176.300 0.329 0.000 1.094 207 D CA -0.164 53.990 54.000 0.257 0.000 0.868 207 D CB 1.721 42.626 40.800 0.176 0.000 1.062 207 D HN 0.284 nan 8.370 nan 0.000 0.530 208 V N 3.451 123.501 119.914 0.226 0.000 2.379 208 V HA -0.167 3.952 4.120 -0.001 0.000 0.245 208 V C 1.704 177.823 176.094 0.042 0.000 1.044 208 V CA 1.313 63.686 62.300 0.122 0.000 1.036 208 V CB -0.283 31.569 31.823 0.048 0.000 0.664 208 V HN 0.490 nan 8.190 nan 0.000 0.453 209 D N -0.889 119.602 120.400 0.153 0.000 2.133 209 D HA -0.249 4.390 4.640 -0.001 0.000 0.195 209 D C 1.705 178.108 176.300 0.171 0.000 0.997 209 D CA 1.712 55.822 54.000 0.185 0.000 0.840 209 D CB -0.307 40.631 40.800 0.229 0.000 0.947 209 D HN 0.688 nan 8.370 nan 0.000 0.452 210 W N 0.972 122.299 121.300 0.046 0.000 2.409 210 W HA -0.096 4.563 4.660 -0.001 0.000 0.299 210 W C 2.017 178.547 176.519 0.019 0.000 1.203 210 W CA 0.615 57.986 57.345 0.044 0.000 1.298 210 W CB -0.409 29.093 29.460 0.070 0.000 1.127 210 W HN -0.016 nan 8.180 nan 0.000 0.528 211 L N 0.807 122.100 121.223 0.116 0.000 1.989 211 L HA -0.197 4.142 4.340 -0.001 0.000 0.211 211 L C 2.275 179.061 176.870 -0.140 0.000 1.071 211 L CA 2.308 57.078 54.840 -0.116 0.000 0.749 211 L CB -1.415 40.766 42.059 0.202 0.000 0.890 211 L HN -0.012 nan 8.230 nan 0.000 0.431 212 V N -0.157 119.685 119.914 -0.120 0.000 2.380 212 V HA -0.347 3.772 4.120 -0.001 0.000 0.251 212 V C 2.545 178.600 176.094 -0.065 0.000 1.063 212 V CA 2.249 64.471 62.300 -0.130 0.000 1.055 212 V CB -0.814 30.777 31.823 -0.386 0.000 0.657 212 V HN 0.489 nan 8.190 nan 0.000 0.455 213 K N -0.428 119.878 120.400 -0.156 0.000 2.442 213 K HA -0.119 4.200 4.320 -0.001 0.000 0.198 213 K C 2.105 178.548 176.600 -0.263 0.000 1.042 213 K CA 0.653 56.841 56.287 -0.166 0.000 0.958 213 K CB -0.071 32.336 32.500 -0.155 0.000 0.766 213 K HN 0.443 nan 8.250 nan 0.000 0.474 214 Q N -0.488 119.059 119.800 -0.421 0.000 2.331 214 Q HA -0.000 4.339 4.340 -0.001 0.000 0.203 214 Q C 0.026 175.817 176.000 -0.348 0.000 0.944 214 Q CA 0.794 56.291 55.803 -0.509 0.000 0.892 214 Q CB -0.048 28.162 28.738 -0.879 0.000 0.983 214 Q HN 0.307 nan 8.270 nan 0.000 0.482 215 Y N 1.716 121.881 120.300 -0.224 0.000 2.346 215 Y HA 0.139 4.688 4.550 -0.001 0.000 0.330 215 Y C -1.708 174.143 175.900 -0.081 0.000 1.178 215 Y CA -2.321 55.724 58.100 -0.091 0.000 1.331 215 Y CB -0.050 38.396 38.460 -0.023 0.000 1.253 215 Y HN -0.013 nan 8.280 nan 0.000 0.529 216 P HA -0.019 nan 4.420 nan 0.000 0.267 216 P C -2.031 175.233 177.300 -0.059 0.000 1.200 216 P CA -1.012 62.045 63.100 -0.071 0.000 0.772 216 P CB 0.368 31.932 31.700 -0.228 0.000 0.855 217 P HA -0.247 nan 4.420 nan 0.000 0.216 217 P C 1.366 178.627 177.300 -0.064 0.000 1.154 217 P CA 1.724 64.791 63.100 -0.055 0.000 0.865 217 P CB -0.308 31.352 31.700 -0.065 0.000 0.789 218 E N -1.312 118.782 120.200 -0.176 0.000 2.338 218 E HA -0.143 4.207 4.350 -0.001 0.000 0.197 218 E C 0.963 177.561 176.600 -0.004 0.000 1.007 218 E CA 1.132 57.425 56.400 -0.179 0.000 0.849 218 E CB -0.796 28.702 29.700 -0.337 0.000 0.774 218 E HN 0.254 nan 8.360 nan 0.000 0.506 219 F N 0.734 120.714 119.950 0.050 0.000 2.678 219 F HA 0.364 4.891 4.527 -0.001 0.000 0.305 219 F C 1.977 177.775 175.800 -0.003 0.000 1.090 219 F CA -0.772 57.267 58.000 0.064 0.000 1.272 219 F CB -0.028 39.062 39.000 0.151 0.000 1.060 219 F HN -0.110 nan 8.300 nan 0.000 0.576 220 R N 0.427 121.011 120.500 0.141 0.000 2.285 220 R HA -0.042 4.297 4.340 -0.001 0.000 0.213 220 R C 1.473 177.761 176.300 -0.019 0.000 1.068 220 R CA 0.812 56.922 56.100 0.016 0.000 1.004 220 R CB 0.023 30.342 30.300 0.033 0.000 0.873 220 R HN 0.179 nan 8.270 nan 0.000 0.467 221 K N 0.041 120.458 120.400 0.028 0.000 2.358 221 K HA 0.089 4.408 4.320 -0.001 0.000 0.197 221 K C -0.009 176.593 176.600 0.003 0.000 1.025 221 K CA -0.021 56.278 56.287 0.020 0.000 1.104 221 K CB 0.550 33.074 32.500 0.040 0.000 0.855 221 K HN -0.074 nan 8.250 nan 0.000 0.531 222 K N 2.007 122.407 120.400 0.001 0.000 2.380 222 K HA 0.112 4.432 4.320 -0.001 0.000 0.267 222 K C -2.578 173.990 176.600 -0.054 0.000 0.990 222 K CA -1.993 54.286 56.287 -0.014 0.000 0.946 222 K CB -0.418 32.076 32.500 -0.011 0.000 0.937 222 K HN -0.119 nan 8.250 nan 0.000 0.491 223 P HA 0.089 nan 4.420 nan 0.000 0.264 223 P C -0.415 176.880 177.300 -0.008 0.000 1.193 223 P CA 0.446 63.542 63.100 -0.007 0.000 0.763 223 P CB 0.291 32.005 31.700 0.022 0.000 0.810 224 I N 3.557 124.102 120.570 -0.041 0.000 2.465 224 I HA 0.332 4.501 4.170 -0.001 0.000 0.291 224 I C -0.276 175.842 176.117 0.002 0.000 1.014 224 I CA -1.017 60.261 61.300 -0.036 0.000 1.093 224 I CB 1.756 39.665 38.000 -0.152 0.000 1.267 224 I HN 0.147 nan 8.210 nan 0.000 0.431 225 L N 7.743 128.989 121.223 0.039 0.000 2.282 225 L HA 0.530 4.869 4.340 -0.001 0.000 0.288 225 L C -1.029 175.782 176.870 -0.098 0.000 1.033 225 L CA -0.101 54.727 54.840 -0.021 0.000 0.807 225 L CB 0.963 43.045 42.059 0.040 0.000 1.209 225 L HN 0.440 nan 8.230 nan 0.000 0.423 226 L N 6.400 127.533 121.223 -0.150 0.000 2.257 226 L HA 0.469 4.809 4.340 -0.001 0.000 0.290 226 L C -0.663 176.062 176.870 -0.241 0.000 1.044 226 L CA -0.839 53.878 54.840 -0.205 0.000 0.810 226 L CB 1.412 43.185 42.059 -0.475 0.000 1.193 226 L HN 0.333 nan 8.230 nan 0.000 0.425 227 V N 3.817 123.578 119.914 -0.254 0.000 2.350 227 V HA 0.374 4.493 4.120 -0.001 0.000 0.276 227 V C 0.087 176.062 176.094 -0.198 0.000 1.028 227 V CA -0.520 61.523 62.300 -0.428 0.000 0.860 227 V CB 0.610 31.823 31.823 -1.018 0.000 0.990 227 V HN 0.770 nan 8.190 nan 0.000 0.453 228 H N 2.710 121.582 119.070 -0.329 0.000 2.949 228 H HA 0.670 5.225 4.556 -0.001 0.000 0.310 228 H C 0.263 175.506 175.328 -0.142 0.000 1.405 228 H CA -0.550 55.452 56.048 -0.076 0.000 1.253 228 H CB 2.407 32.137 29.762 -0.054 0.000 1.932 228 H HN 0.488 nan 8.280 nan 0.000 0.602 229 G N 0.022 108.914 108.800 0.153 0.000 3.695 229 G HA2 0.083 4.042 3.960 -0.001 0.000 0.277 229 G HA3 0.083 4.042 3.960 -0.001 0.000 0.277 229 G C -0.656 174.405 174.900 0.269 0.000 1.001 229 G CA -0.237 44.937 45.100 0.123 0.000 0.837 229 G HN 0.481 nan 8.290 nan 0.000 0.492 230 D N 1.302 122.029 120.400 0.545 0.000 2.423 230 D HA 0.323 4.962 4.640 -0.001 0.000 0.238 230 D C 0.320 176.783 176.300 0.271 0.000 1.142 230 D CA 0.788 55.015 54.000 0.379 0.000 0.884 230 D CB 1.171 42.139 40.800 0.279 0.000 1.199 230 D HN 0.095 nan 8.370 nan 0.000 0.438 231 K N 1.751 122.259 120.400 0.180 0.000 2.426 231 K HA 0.487 4.806 4.320 -0.001 0.000 0.251 231 K C 0.446 177.102 176.600 0.094 0.000 0.941 231 K CA -0.747 55.614 56.287 0.123 0.000 0.808 231 K CB 2.749 35.303 32.500 0.090 0.000 1.265 231 K HN 0.406 nan 8.250 nan 0.000 0.432 232 R N 0.463 121.002 120.500 0.065 0.000 3.992 232 R HA -0.308 4.031 4.340 -0.001 0.000 0.330 232 R C 1.128 177.447 176.300 0.031 0.000 0.242 232 R CA 1.614 57.736 56.100 0.037 0.000 1.095 232 R CB -1.252 29.069 30.300 0.034 0.000 1.002 232 R HN 0.640 nan 8.270 nan 0.000 0.559 233 E N 0.517 120.742 120.200 0.041 0.000 2.072 233 E HA 0.036 4.385 4.350 -0.001 0.000 0.190 233 E C 1.945 178.603 176.600 0.097 0.000 0.982 233 E CA 1.659 58.079 56.400 0.032 0.000 0.803 233 E CB -0.200 29.544 29.700 0.072 0.000 0.755 233 E HN 0.517 nan 8.360 nan 0.000 0.453 234 A N 1.005 123.915 122.820 0.149 0.000 1.902 234 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 234 A C 2.086 179.747 177.584 0.128 0.000 1.181 234 A CA 1.854 53.998 52.037 0.179 0.000 0.623 234 A CB -0.473 18.612 19.000 0.142 0.000 0.818 234 A HN 0.164 nan 8.150 nan 0.000 0.443 235 K N -0.269 120.196 120.400 0.109 0.000 2.044 235 K HA -0.175 4.144 4.320 -0.001 0.000 0.210 235 K C 2.152 178.814 176.600 0.104 0.000 1.049 235 K CA 1.458 57.813 56.287 0.114 0.000 0.927 235 K CB -0.371 32.226 32.500 0.160 0.000 0.713 235 K HN 0.375 nan 8.250 nan 0.000 0.443 236 A N 0.928 123.761 122.820 0.023 0.000 1.940 236 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 236 A C 1.930 179.479 177.584 -0.058 0.000 1.176 236 A CA 1.579 53.581 52.037 -0.058 0.000 0.631 236 A CB -0.800 18.105 19.000 -0.159 0.000 0.814 236 A HN 0.420 nan 8.150 nan 0.000 0.446 237 H N -1.357 117.733 119.070 0.034 0.000 2.357 237 H HA -0.064 4.491 4.556 -0.001 0.000 0.301 237 H C 2.094 177.428 175.328 0.010 0.000 1.082 237 H CA 1.700 57.764 56.048 0.026 0.000 1.342 237 H CB -0.362 29.414 29.762 0.024 0.000 1.389 237 H HN 0.419 nan 8.280 nan 0.000 0.511 238 L N 0.575 121.847 121.223 0.082 0.000 2.046 238 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 238 L C 2.425 179.237 176.870 -0.097 0.000 1.077 238 L CA 1.696 56.489 54.840 -0.078 0.000 0.747 238 L CB -0.750 41.124 42.059 -0.309 0.000 0.896 238 L HN 0.282 nan 8.230 nan 0.000 0.432 239 H N -0.858 118.152 119.070 -0.100 0.000 2.353 239 H HA -0.083 4.472 4.556 -0.001 0.000 0.300 239 H C 2.051 177.365 175.328 -0.024 0.000 1.090 239 H CA 1.468 57.476 56.048 -0.067 0.000 1.327 239 H CB 0.010 29.740 29.762 -0.053 0.000 1.383 239 H HN 0.503 nan 8.280 nan 0.000 0.508 240 A N 0.921 123.811 122.820 0.116 0.000 1.972 240 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 240 A C 2.345 179.981 177.584 0.086 0.000 1.169 240 A CA 1.284 53.370 52.037 0.082 0.000 0.635 240 A CB -0.395 18.645 19.000 0.068 0.000 0.810 240 A HN 0.461 nan 8.150 nan 0.000 0.446 241 Q N -1.017 118.836 119.800 0.088 0.000 2.079 241 Q HA -0.082 4.257 4.340 -0.001 0.000 0.200 241 Q C 2.335 178.427 176.000 0.154 0.000 0.974 241 Q CA 1.361 57.231 55.803 0.113 0.000 0.840 241 Q CB -0.248 28.542 28.738 0.086 0.000 0.898 241 Q HN 0.695 nan 8.270 nan 0.000 0.430 242 A N 0.659 123.526 122.820 0.078 0.000 2.021 242 A HA -0.076 4.243 4.320 -0.001 0.000 0.216 242 A C 1.917 179.589 177.584 0.146 0.000 1.163 242 A CA 0.439 52.539 52.037 0.105 0.000 0.676 242 A CB -0.121 18.834 19.000 -0.074 0.000 0.818 242 A HN 0.043 nan 8.150 nan 0.000 0.453 243 K N 0.235 120.683 120.400 0.080 0.000 2.077 243 K HA -0.188 4.131 4.320 -0.001 0.000 0.213 243 K C -0.800 175.797 176.600 -0.005 0.000 1.051 243 K CA 2.243 58.557 56.287 0.046 0.000 0.929 243 K CB -1.386 31.136 32.500 0.037 0.000 0.715 243 K HN 0.339 nan 8.250 nan 0.000 0.451 244 P HA -0.103 nan 4.420 nan 0.000 0.225 244 P C -0.411 176.662 177.300 -0.377 0.000 1.148 244 P CA 1.092 64.019 63.100 -0.287 0.000 0.779 244 P CB -0.023 31.386 31.700 -0.485 0.000 0.780 245 Y N -0.644 119.647 120.300 -0.014 0.000 2.593 245 Y HA 0.249 4.798 4.550 -0.001 0.000 0.331 245 Y C 1.556 177.439 175.900 -0.028 0.000 0.986 245 Y CA -0.556 57.530 58.100 -0.024 0.000 1.262 245 Y CB 0.488 38.928 38.460 -0.033 0.000 1.098 245 Y HN -0.165 nan 8.280 nan 0.000 0.506 246 E N 2.015 122.262 120.200 0.078 0.000 2.204 246 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 246 E C 1.586 178.211 176.600 0.041 0.000 0.990 246 E CA 1.373 57.798 56.400 0.043 0.000 0.821 246 E CB 0.159 29.870 29.700 0.019 0.000 0.750 246 E HN 0.718 nan 8.360 nan 0.000 0.477 247 N N 0.365 119.096 118.700 0.051 0.000 2.461 247 N HA -0.067 4.672 4.740 -0.001 0.000 0.188 247 N C 0.123 175.631 175.510 -0.004 0.000 1.134 247 N CA 0.368 53.428 53.050 0.017 0.000 0.878 247 N CB 0.131 38.619 38.487 0.001 0.000 0.972 247 N HN 0.153 nan 8.380 nan 0.000 0.456 248 I N 1.076 121.652 120.570 0.010 0.000 2.354 248 I HA 0.184 4.353 4.170 -0.001 0.000 0.292 248 I C -0.162 175.934 176.117 -0.036 0.000 0.989 248 I CA -0.487 60.795 61.300 -0.029 0.000 1.188 248 I CB 1.573 39.547 38.000 -0.043 0.000 1.342 248 I HN -0.092 nan 8.210 nan 0.000 0.457 249 S N 6.294 121.965 115.700 -0.048 0.000 2.664 249 S HA 0.784 5.253 4.470 -0.001 0.000 0.304 249 S C -0.626 173.907 174.600 -0.112 0.000 1.099 249 S CA -0.680 57.486 58.200 -0.057 0.000 1.003 249 S CB 2.063 65.253 63.200 -0.018 0.000 1.092 249 S HN 0.248 nan 8.310 nan 0.000 0.525 250 L N 1.014 122.159 121.223 -0.130 0.000 2.362 250 L HA 0.636 4.975 4.340 -0.001 0.000 0.271 250 L C -0.572 176.260 176.870 -0.064 0.000 1.002 250 L CA -0.441 54.313 54.840 -0.143 0.000 0.818 250 L CB 1.585 43.480 42.059 -0.274 0.000 1.298 250 L HN 0.817 nan 8.230 nan 0.000 0.420 251 C N 2.558 121.798 119.300 -0.100 0.000 2.346 251 C HA 0.463 4.922 4.460 -0.001 0.000 0.326 251 C C -0.269 174.514 174.990 -0.345 0.000 1.224 251 C CA -0.577 58.347 59.018 -0.156 0.000 1.408 251 C CB 0.823 28.443 27.740 -0.200 0.000 2.089 251 C HN 0.897 nan 8.230 nan 0.000 0.456 252 Q N 4.528 124.138 119.800 -0.317 0.000 2.314 252 Q HA 0.527 4.867 4.340 -0.001 0.000 0.257 252 Q C 0.074 175.897 176.000 -0.295 0.000 0.975 252 Q CA -0.096 55.382 55.803 -0.541 0.000 0.933 252 Q CB 1.291 29.901 28.738 -0.213 0.000 1.195 252 Q HN 0.961 nan 8.270 nan 0.000 0.426 253 A N 5.080 127.686 122.820 -0.357 0.000 2.409 253 A HA 0.183 4.502 4.320 -0.001 0.000 0.262 253 A C -0.140 177.421 177.584 -0.039 0.000 1.113 253 A CA -0.477 51.448 52.037 -0.187 0.000 0.790 253 A CB 0.165 18.858 19.000 -0.512 0.000 1.046 253 A HN 0.798 nan 8.150 nan 0.000 0.496 254 K N 2.537 122.976 120.400 0.065 0.000 2.412 254 K HA 0.319 4.638 4.320 -0.001 0.000 0.281 254 K C -1.200 175.498 176.600 0.164 0.000 1.027 254 K CA 0.176 56.516 56.287 0.089 0.000 0.989 254 K CB 0.361 32.898 32.500 0.062 0.000 0.935 254 K HN 0.518 nan 8.250 nan 0.000 0.475 255 L N 3.758 125.050 121.223 0.114 0.000 2.457 255 L HA 0.151 4.490 4.340 -0.001 0.000 0.252 255 L C -0.349 176.542 176.870 0.036 0.000 1.132 255 L CA -0.514 54.388 54.840 0.104 0.000 0.938 255 L CB 1.130 43.273 42.059 0.140 0.000 1.246 255 L HN 0.725 nan 8.230 nan 0.000 0.476 256 D N 1.868 122.266 120.400 -0.002 0.000 2.340 256 D HA 0.260 4.900 4.640 -0.001 0.000 0.220 256 D C 0.438 176.725 176.300 -0.022 0.000 1.039 256 D CA 0.695 54.686 54.000 -0.015 0.000 0.866 256 D CB 0.594 41.376 40.800 -0.029 0.000 0.913 256 D HN 0.319 nan 8.370 nan 0.000 0.523 257 I N 0.677 121.234 120.570 -0.022 0.000 2.474 257 I HA 0.376 4.545 4.170 -0.001 0.000 0.294 257 I C 0.267 176.403 176.117 0.031 0.000 1.005 257 I CA -1.211 60.086 61.300 -0.006 0.000 1.113 257 I CB 1.954 39.935 38.000 -0.032 0.000 1.289 257 I HN -0.209 nan 8.210 nan 0.000 0.436 258 A N 4.667 127.527 122.820 0.067 0.000 2.445 258 A HA 0.418 4.737 4.320 -0.001 0.000 0.242 258 A C 0.183 177.908 177.584 0.234 0.000 1.075 258 A CA 0.253 52.339 52.037 0.083 0.000 0.777 258 A CB -0.395 18.695 19.000 0.150 0.000 1.013 258 A HN 0.823 nan 8.150 nan 0.000 0.493 259 F N -0.816 119.148 119.950 0.023 0.000 2.840 259 F HA -0.205 4.321 4.527 -0.001 0.000 0.310 259 F C 1.269 177.069 175.800 -0.000 0.000 0.688 259 F CA 0.821 58.831 58.000 0.017 0.000 1.286 259 F CB -1.612 37.387 39.000 -0.002 0.000 1.612 259 F HN 0.919 nan 8.300 nan 0.000 0.335 260 G N 0.283 109.146 108.800 0.105 0.000 2.476 260 G HA2 0.584 4.544 3.960 -0.001 0.000 0.286 260 G HA3 0.584 4.544 3.960 -0.001 0.000 0.286 260 G C -0.105 174.852 174.900 0.095 0.000 1.177 260 G CA 0.348 45.490 45.100 0.069 0.000 0.870 260 G HN 0.419 nan 8.290 nan 0.000 0.528 261 T N -2.381 112.230 114.554 0.094 0.000 2.896 261 T HA 0.370 4.719 4.350 -0.001 0.000 0.297 261 T C -0.725 174.147 174.700 0.287 0.000 1.108 261 T CA -0.832 61.364 62.100 0.159 0.000 1.004 261 T CB 1.874 70.703 68.868 -0.065 0.000 1.159 261 T HN 0.607 nan 8.240 nan 0.000 0.499 262 H N 1.742 120.999 119.070 0.311 0.000 2.908 262 H HA 0.213 4.768 4.556 -0.001 0.000 0.269 262 H C 0.320 175.848 175.328 0.334 0.000 1.303 262 H CA 0.032 56.271 56.048 0.318 0.000 1.341 262 H CB -0.002 29.855 29.762 0.159 0.000 1.519 262 H HN 0.881 nan 8.280 nan 0.000 0.505 263 H N 3.256 122.254 119.070 -0.121 0.000 2.595 263 H HA 0.045 4.600 4.556 -0.001 0.000 0.265 263 H C -0.042 175.231 175.328 -0.091 0.000 0.953 263 H CA 0.109 56.081 56.048 -0.127 0.000 1.197 263 H CB 0.854 30.497 29.762 -0.199 0.000 1.438 263 H HN 0.457 nan 8.280 nan 0.000 0.531 264 T N 2.564 117.012 114.554 -0.177 0.000 2.867 264 T HA -0.075 4.274 4.350 -0.001 0.000 0.290 264 T C -0.044 174.621 174.700 -0.058 0.000 1.025 264 T CA 0.682 62.720 62.100 -0.103 0.000 1.146 264 T CB 0.204 69.087 68.868 0.025 0.000 1.024 264 T HN 0.227 nan 8.240 nan 0.000 0.519 265 K N 3.629 123.946 120.400 -0.137 0.000 2.389 265 K HA 0.600 4.920 4.320 -0.001 0.000 0.261 265 K C -0.347 176.191 176.600 -0.103 0.000 1.014 265 K CA -0.187 55.961 56.287 -0.231 0.000 0.920 265 K CB 1.407 33.513 32.500 -0.656 0.000 1.149 265 K HN 0.548 nan 8.250 nan 0.000 0.444 266 M N 3.313 123.030 119.600 0.195 0.000 2.421 266 M HA 0.495 4.974 4.480 -0.001 0.000 0.287 266 M C -1.913 174.607 176.300 0.367 0.000 1.183 266 M CA -0.564 54.879 55.300 0.239 0.000 0.916 266 M CB 1.758 34.297 32.600 -0.102 0.000 1.701 266 M HN 0.527 nan 8.290 nan 0.000 0.470 267 M N 5.377 125.150 119.600 0.289 0.000 2.311 267 M HA 0.522 5.002 4.480 -0.001 0.000 0.325 267 M C -1.533 174.803 176.300 0.060 0.000 1.061 267 M CA -0.649 54.763 55.300 0.187 0.000 0.957 267 M CB 1.869 34.540 32.600 0.118 0.000 1.646 267 M HN 0.575 nan 8.290 nan 0.000 0.434 268 L N 4.913 126.088 121.223 -0.080 0.000 2.305 268 L HA 0.614 4.953 4.340 -0.001 0.000 0.284 268 L C -1.025 175.690 176.870 -0.259 0.000 1.013 268 L CA -0.538 54.152 54.840 -0.250 0.000 0.819 268 L CB 1.267 42.952 42.059 -0.625 0.000 1.227 268 L HN 0.655 nan 8.230 nan 0.000 0.417 269 L N 5.251 126.386 121.223 -0.147 0.000 2.388 269 L HA 0.404 4.743 4.340 -0.001 0.000 0.267 269 L C -0.790 175.820 176.870 -0.433 0.000 0.995 269 L CA -0.555 54.140 54.840 -0.242 0.000 0.864 269 L CB 1.976 43.852 42.059 -0.305 0.000 1.216 269 L HN 0.409 nan 8.230 nan 0.000 0.430 270 L N 4.157 125.320 121.223 -0.100 0.000 2.264 270 L HA 0.524 4.863 4.340 -0.001 0.000 0.289 270 L C -0.970 175.805 176.870 -0.158 0.000 1.044 270 L CA 0.225 55.012 54.840 -0.087 0.000 0.807 270 L CB 0.387 42.496 42.059 0.083 0.000 1.192 270 L HN 0.208 nan 8.230 nan 0.000 0.425 271 Y N 2.231 122.578 120.300 0.078 0.000 2.650 271 Y HA 0.404 4.953 4.550 -0.001 0.000 0.331 271 Y C 1.287 177.221 175.900 0.055 0.000 1.082 271 Y CA -0.960 57.157 58.100 0.027 0.000 1.171 271 Y CB 0.922 39.403 38.460 0.036 0.000 1.326 271 Y HN 0.627 nan 8.280 nan 0.000 0.513 272 E N 0.048 120.382 120.200 0.223 0.000 2.150 272 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 272 E C 0.664 177.357 176.600 0.155 0.000 0.985 272 E CA 1.467 57.953 56.400 0.145 0.000 0.814 272 E CB 0.130 29.890 29.700 0.099 0.000 0.752 272 E HN 0.658 nan 8.360 nan 0.000 0.466 273 E N -0.462 119.848 120.200 0.183 0.000 2.478 273 E HA 0.160 4.509 4.350 -0.001 0.000 0.194 273 E C 0.581 177.312 176.600 0.217 0.000 1.045 273 E CA 0.413 56.900 56.400 0.145 0.000 0.868 273 E CB 1.100 30.840 29.700 0.067 0.000 0.885 273 E HN 0.259 nan 8.360 nan 0.000 0.505 274 G N -0.319 108.681 108.800 0.334 0.000 2.403 274 G HA2 0.209 4.168 3.960 -0.001 0.000 0.223 274 G HA3 0.209 4.168 3.960 -0.001 0.000 0.223 274 G C -2.021 173.086 174.900 0.345 0.000 1.287 274 G CA -0.652 44.701 45.100 0.422 0.000 0.982 274 G HN 0.058 nan 8.290 nan 0.000 0.471 275 L N 0.207 121.573 121.223 0.238 0.000 2.401 275 L HA 0.941 5.280 4.340 -0.001 0.000 0.266 275 L C -0.226 176.679 176.870 0.057 0.000 0.991 275 L CA -0.696 54.125 54.840 -0.033 0.000 0.818 275 L CB 2.181 44.036 42.059 -0.340 0.000 1.321 275 L HN 0.848 nan 8.230 nan 0.000 0.413 276 R N 3.034 123.482 120.500 -0.087 0.000 2.686 276 R HA 0.833 5.172 4.340 -0.001 0.000 0.286 276 R C -1.893 174.426 176.300 0.031 0.000 0.969 276 R CA -0.690 55.384 56.100 -0.044 0.000 0.898 276 R CB 2.109 32.441 30.300 0.055 0.000 1.183 276 R HN 0.540 nan 8.270 nan 0.000 0.456 277 V N 4.294 124.266 119.914 0.096 0.000 2.495 277 V HA 0.445 4.565 4.120 -0.001 0.000 0.298 277 V C -0.580 175.600 176.094 0.144 0.000 1.031 277 V CA -0.746 61.684 62.300 0.216 0.000 0.871 277 V CB 1.857 33.984 31.823 0.507 0.000 0.988 277 V HN 0.474 nan 8.190 nan 0.000 0.432 278 V N 6.406 126.434 119.914 0.190 0.000 2.407 278 V HA 0.533 4.652 4.120 -0.001 0.000 0.291 278 V C -0.348 175.990 176.094 0.406 0.000 1.018 278 V CA -0.345 62.090 62.300 0.225 0.000 0.842 278 V CB 1.683 33.584 31.823 0.131 0.000 0.996 278 V HN 0.693 nan 8.190 nan 0.000 0.426 279 I N 5.853 126.758 120.570 0.558 0.000 2.378 279 I HA 0.652 4.821 4.170 -0.001 0.000 0.291 279 I C 0.004 176.447 176.117 0.544 0.000 0.992 279 I CA -0.242 61.359 61.300 0.502 0.000 1.154 279 I CB 1.448 39.721 38.000 0.455 0.000 1.315 279 I HN 0.974 nan 8.210 nan 0.000 0.448 280 H N 1.378 120.601 119.070 0.255 0.000 3.161 280 H HA 0.541 5.096 4.556 -0.001 0.000 0.285 280 H C -0.055 175.360 175.328 0.145 0.000 1.588 280 H CA -0.349 55.831 56.048 0.221 0.000 1.218 280 H CB 1.329 31.201 29.762 0.183 0.000 1.841 280 H HN 0.341 nan 8.280 nan 0.000 0.623 281 T N -2.234 112.341 114.554 0.034 0.000 3.058 281 T HA 0.343 4.692 4.350 -0.001 0.000 0.278 281 T C -0.210 174.494 174.700 0.007 0.000 0.974 281 T CA -0.187 61.905 62.100 -0.013 0.000 0.893 281 T CB -0.210 68.714 68.868 0.092 0.000 1.138 281 T HN 0.399 nan 8.240 nan 0.000 0.529 282 S N 2.771 118.428 115.700 -0.071 0.000 2.480 282 S HA 0.443 4.912 4.470 -0.001 0.000 0.286 282 S C 0.129 174.719 174.600 -0.015 0.000 1.180 282 S CA -0.853 57.231 58.200 -0.194 0.000 1.075 282 S CB 0.773 63.447 63.200 -0.877 0.000 0.996 282 S HN 0.383 nan 8.310 nan 0.000 0.487 283 N N 1.622 120.274 118.700 -0.079 0.000 2.340 283 N HA 0.081 4.820 4.740 -0.001 0.000 0.236 283 N C -0.261 175.357 175.510 0.181 0.000 1.296 283 N CA 0.089 53.133 53.050 -0.011 0.000 0.896 283 N CB 0.415 38.856 38.487 -0.077 0.000 1.127 283 N HN 0.506 nan 8.380 nan 0.000 0.442 284 L N 2.637 123.905 121.223 0.076 0.000 2.583 284 L HA 0.326 4.665 4.340 -0.001 0.000 0.239 284 L C 0.352 177.267 176.870 0.076 0.000 1.347 284 L CA -0.099 54.912 54.840 0.285 0.000 1.246 284 L CB -0.910 41.282 42.059 0.223 0.000 1.496 284 L HN 0.322 nan 8.230 nan 0.000 0.413 285 I N -4.991 115.420 120.570 -0.265 0.000 3.042 285 I HA 0.302 4.472 4.170 -0.001 0.000 0.310 285 I C 1.152 176.591 176.117 -1.131 0.000 1.117 285 I CA -0.888 60.014 61.300 -0.664 0.000 1.003 285 I CB 1.759 39.590 38.000 -0.282 0.000 1.228 285 I HN 0.130 nan 8.210 nan 0.000 0.443 286 H N 3.546 121.766 119.070 -1.417 0.000 2.319 286 H HA -0.113 4.443 4.556 -0.001 0.000 0.299 286 H C 1.793 176.950 175.328 -0.284 0.000 1.092 286 H CA 2.687 58.138 56.048 -0.995 0.000 1.302 286 H CB 0.390 29.767 29.762 -0.641 0.000 1.373 286 H HN 0.848 nan 8.280 nan 0.000 0.497 287 A N 0.607 123.328 122.820 -0.165 0.000 2.024 287 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 287 A C 1.979 179.493 177.584 -0.117 0.000 1.164 287 A CA 1.821 53.821 52.037 -0.061 0.000 0.643 287 A CB -0.399 18.589 19.000 -0.020 0.000 0.806 287 A HN 0.458 nan 8.150 nan 0.000 0.451 288 D N -2.310 117.985 120.400 -0.175 0.000 2.317 288 D HA -0.045 4.595 4.640 -0.001 0.000 0.211 288 D C 0.666 176.786 176.300 -0.300 0.000 0.966 288 D CA 0.764 54.593 54.000 -0.284 0.000 0.876 288 D CB -0.095 40.483 40.800 -0.371 0.000 0.927 288 D HN 0.748 nan 8.370 nan 0.000 0.519 289 W N -1.345 119.862 121.300 -0.155 0.000 2.846 289 W HA 0.228 4.887 4.660 -0.001 0.000 0.391 289 W C 1.574 178.122 176.519 0.048 0.000 1.011 289 W CA -0.456 56.866 57.345 -0.040 0.000 1.832 289 W CB -0.069 29.371 29.460 -0.034 0.000 1.151 289 W HN 0.013 nan 8.180 nan 0.000 0.582 290 H N 0.350 119.409 119.070 -0.018 0.000 2.315 290 H HA 0.183 4.738 4.556 -0.001 0.000 0.318 290 H C 1.060 176.393 175.328 0.008 0.000 1.068 290 H CA 1.682 57.698 56.048 -0.053 0.000 1.465 290 H CB 0.320 29.969 29.762 -0.189 0.000 1.475 290 H HN 0.013 nan 8.280 nan 0.000 0.597 291 Q N 0.127 119.847 119.800 -0.133 0.000 2.089 291 Q HA 0.244 4.583 4.340 -0.001 0.000 0.248 291 Q C -0.807 175.112 176.000 -0.135 0.000 0.828 291 Q CA -0.154 55.531 55.803 -0.197 0.000 1.102 291 Q CB 1.334 29.911 28.738 -0.268 0.000 1.221 291 Q HN 0.216 nan 8.270 nan 0.000 0.455 292 K N 0.486 120.811 120.400 -0.125 0.000 2.118 292 K HA 0.419 4.738 4.320 -0.001 0.000 0.254 292 K C -0.358 176.164 176.600 -0.129 0.000 0.961 292 K CA -0.523 55.668 56.287 -0.159 0.000 0.876 292 K CB 1.581 33.971 32.500 -0.183 0.000 1.077 292 K HN -0.136 nan 8.250 nan 0.000 0.440 293 T N 3.379 117.840 114.554 -0.155 0.000 2.752 293 T HA 0.113 4.462 4.350 -0.001 0.000 0.295 293 T C -0.330 174.323 174.700 -0.078 0.000 0.923 293 T CA -0.303 61.752 62.100 -0.076 0.000 1.112 293 T CB 0.281 69.152 68.868 0.005 0.000 0.884 293 T HN 0.293 nan 8.240 nan 0.000 0.525 294 Q N 1.471 121.241 119.800 -0.051 0.000 2.423 294 Q HA 0.632 4.971 4.340 -0.001 0.000 0.278 294 Q C -0.172 175.839 176.000 0.018 0.000 1.097 294 Q CA -0.948 54.829 55.803 -0.044 0.000 0.809 294 Q CB 2.847 31.457 28.738 -0.213 0.000 1.391 294 Q HN 0.761 nan 8.270 nan 0.000 0.428 295 G N 0.775 109.646 108.800 0.118 0.000 2.448 295 G HA2 0.768 4.728 3.960 -0.001 0.000 0.324 295 G HA3 0.768 4.728 3.960 -0.001 0.000 0.324 295 G C -0.825 174.219 174.900 0.239 0.000 1.203 295 G CA -0.408 44.808 45.100 0.192 0.000 0.954 295 G HN 0.418 nan 8.290 nan 0.000 0.480 296 I N 0.262 120.951 120.570 0.199 0.000 2.619 296 I HA 0.381 4.550 4.170 -0.001 0.000 0.292 296 I C -1.430 175.017 176.117 0.551 0.000 1.100 296 I CA -0.675 60.839 61.300 0.356 0.000 1.043 296 I CB 2.879 41.023 38.000 0.239 0.000 1.239 296 I HN 0.608 nan 8.210 nan 0.000 0.420 297 W N 7.792 129.365 121.300 0.454 0.000 2.475 297 W HA 0.668 5.327 4.660 -0.001 0.000 0.317 297 W C -1.888 174.848 176.519 0.363 0.000 1.046 297 W CA -0.648 56.994 57.345 0.494 0.000 1.215 297 W CB 1.039 30.797 29.460 0.497 0.000 1.335 297 W HN 0.251 nan 8.180 nan 0.000 0.471 298 L N 7.131 128.057 121.223 -0.494 0.000 2.280 298 L HA 0.299 4.638 4.340 -0.001 0.000 0.287 298 L C 0.884 177.045 176.870 -1.181 0.000 1.023 298 L CA -0.761 53.729 54.840 -0.583 0.000 0.819 298 L CB 1.286 43.241 42.059 -0.174 0.000 1.212 298 L HN 0.633 nan 8.230 nan 0.000 0.420 299 S N 4.359 119.288 115.700 -1.285 0.000 2.589 299 S HA 0.403 4.872 4.470 -0.001 0.000 0.265 299 S C -2.353 171.851 174.600 -0.660 0.000 1.342 299 S CA -1.023 56.525 58.200 -1.087 0.000 1.005 299 S CB 0.519 63.309 63.200 -0.684 0.000 0.909 299 S HN 0.321 nan 8.310 nan 0.000 0.555 300 P HA 0.190 nan 4.420 nan 0.000 0.272 300 P C -0.484 176.458 177.300 -0.597 0.000 1.240 300 P CA -0.697 62.127 63.100 -0.461 0.000 0.791 300 P CB 0.154 31.674 31.700 -0.300 0.000 0.978 301 L N 2.245 123.280 121.223 -0.314 0.000 2.456 301 L HA 0.138 4.477 4.340 -0.001 0.000 0.277 301 L C -0.913 175.904 176.870 -0.089 0.000 1.124 301 L CA 0.091 54.838 54.840 -0.155 0.000 0.880 301 L CB -1.363 40.664 42.059 -0.053 0.000 1.192 301 L HN 0.135 nan 8.230 nan 0.000 0.463 302 Y N 7.280 127.653 120.300 0.121 0.000 2.365 302 Y HA 0.433 4.982 4.550 -0.001 0.000 0.340 302 Y C -1.909 174.132 175.900 0.235 0.000 1.016 302 Y CA -2.925 55.266 58.100 0.152 0.000 1.196 302 Y CB 0.071 38.629 38.460 0.164 0.000 1.167 302 Y HN 0.558 nan 8.280 nan 0.000 0.509 303 P HA 0.195 nan 4.420 nan 0.000 0.276 303 P C -0.289 177.115 177.300 0.173 0.000 1.244 303 P CA -0.574 62.663 63.100 0.228 0.000 0.801 303 P CB 1.053 32.831 31.700 0.131 0.000 1.006 304 R N 1.128 121.624 120.500 -0.008 0.000 2.679 304 R HA 0.227 4.566 4.340 -0.001 0.000 0.268 304 R C 0.409 176.650 176.300 -0.098 0.000 1.044 304 R CA -0.282 55.658 56.100 -0.268 0.000 1.105 304 R CB -0.104 30.052 30.300 -0.239 0.000 0.989 304 R HN 0.484 nan 8.270 nan 0.000 0.447 305 I N 2.177 122.687 120.570 -0.100 0.000 2.474 305 I HA 0.080 4.250 4.170 -0.001 0.000 0.287 305 I C 0.714 176.801 176.117 -0.049 0.000 1.048 305 I CA -0.136 61.141 61.300 -0.037 0.000 1.383 305 I CB 1.352 39.345 38.000 -0.012 0.000 1.412 305 I HN 0.654 nan 8.210 nan 0.000 0.531 306 A N 4.400 127.200 122.820 -0.034 0.000 2.565 306 A HA 0.230 4.550 4.320 -0.001 0.000 0.237 306 A C 0.522 178.072 177.584 -0.058 0.000 1.053 306 A CA 0.265 52.277 52.037 -0.040 0.000 0.755 306 A CB -0.480 18.500 19.000 -0.033 0.000 0.980 306 A HN 0.880 nan 8.150 nan 0.000 0.506 307 D N 1.175 121.543 120.400 -0.053 0.000 2.525 307 D HA 0.475 5.114 4.640 -0.001 0.000 0.235 307 D C 1.575 177.824 176.300 -0.085 0.000 1.137 307 D CA 0.717 54.681 54.000 -0.059 0.000 0.868 307 D CB -0.076 40.699 40.800 -0.043 0.000 1.180 307 D HN 2.283 nan 8.370 nan 0.000 0.465 308 G N 0.737 109.475 108.800 -0.103 0.000 2.269 308 G HA2 0.170 4.129 3.960 -0.001 0.000 0.277 308 G HA3 0.170 4.129 3.960 -0.001 0.000 0.277 308 G C 0.773 175.479 174.900 -0.323 0.000 1.008 308 G CA 1.698 46.698 45.100 -0.167 0.000 0.774 308 G HN 1.818 nan 8.290 nan 0.000 0.511 309 T N -0.877 113.522 114.554 -0.257 0.000 2.913 309 T HA 0.626 4.975 4.350 -0.001 0.000 0.287 309 T C 0.087 174.580 174.700 -0.344 0.000 1.008 309 T CA -0.027 61.900 62.100 -0.290 0.000 1.067 309 T CB 0.369 69.171 68.868 -0.111 0.000 0.996 309 T HN 0.467 nan 8.240 nan 0.000 0.513 310 H N 2.361 121.439 119.070 0.014 0.000 2.572 310 H HA 0.417 4.972 4.556 -0.001 0.000 0.248 310 H C -0.262 175.080 175.328 0.023 0.000 1.397 310 H CA -0.671 55.388 56.048 0.017 0.000 1.319 310 H CB 0.319 30.090 29.762 0.015 0.000 1.452 310 H HN 0.303 nan 8.280 nan 0.000 0.535 311 K N 0.687 121.146 120.400 0.098 0.000 2.422 311 K HA 0.183 4.502 4.320 -0.001 0.000 0.251 311 K C 0.654 177.302 176.600 0.081 0.000 0.933 311 K CA -0.437 55.899 56.287 0.081 0.000 0.798 311 K CB 2.353 34.887 32.500 0.057 0.000 1.238 311 K HN 0.502 nan 8.250 nan 0.000 0.428 312 S N 0.215 115.964 115.700 0.083 0.000 2.406 312 S HA -0.032 4.438 4.470 -0.001 0.000 0.228 312 S C 1.331 175.984 174.600 0.089 0.000 1.020 312 S CA 0.941 59.197 58.200 0.092 0.000 0.965 312 S CB -0.325 62.929 63.200 0.091 0.000 0.798 312 S HN 0.999 nan 8.310 nan 0.000 0.488 313 G N 0.868 109.710 108.800 0.071 0.000 2.179 313 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.257 313 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.257 313 G C -0.129 174.797 174.900 0.045 0.000 1.010 313 G CA 0.528 45.663 45.100 0.058 0.000 0.736 313 G HN 0.767 nan 8.290 nan 0.000 0.513 314 E N 0.686 120.920 120.200 0.057 0.000 2.319 314 E HA 0.664 5.013 4.350 -0.001 0.000 0.268 314 E C 0.704 177.316 176.600 0.021 0.000 1.050 314 E CA 0.153 56.587 56.400 0.057 0.000 0.878 314 E CB 0.929 30.687 29.700 0.096 0.000 1.066 314 E HN 0.598 nan 8.360 nan 0.000 0.406 315 S N 2.941 118.638 115.700 -0.006 0.000 2.681 315 S HA 0.498 4.967 4.470 -0.001 0.000 0.299 315 S C -1.794 172.690 174.600 -0.193 0.000 1.113 315 S CA -1.188 56.973 58.200 -0.065 0.000 1.013 315 S CB 1.375 64.544 63.200 -0.053 0.000 1.076 315 S HN 0.475 nan 8.310 nan 0.000 0.534 316 P HA -0.079 nan 4.420 nan 0.000 0.221 316 P C 1.229 178.223 177.300 -0.512 0.000 1.145 316 P CA 1.550 64.468 63.100 -0.302 0.000 0.795 316 P CB -0.623 30.976 31.700 -0.168 0.000 0.775 317 T N -5.671 108.578 114.554 -0.508 0.000 3.107 317 T HA 0.053 4.402 4.350 -0.001 0.000 0.249 317 T C 0.468 174.996 174.700 -0.287 0.000 1.096 317 T CA -0.101 61.577 62.100 -0.704 0.000 1.012 317 T CB -1.256 66.908 68.868 -1.172 0.000 0.977 317 T HN 0.202 nan 8.240 nan 0.000 0.527 318 H N -1.593 117.446 119.070 -0.051 0.000 2.958 318 H HA -0.198 4.358 4.556 -0.001 0.000 0.274 318 H C 0.671 176.011 175.328 0.019 0.000 1.184 318 H CA 0.589 56.641 56.048 0.007 0.000 1.143 318 H CB -2.490 27.284 29.762 0.019 0.000 1.297 318 H HN 0.433 nan 8.280 nan 0.000 0.356 319 F N 1.614 121.531 119.950 -0.055 0.000 2.087 319 F HA -0.299 4.227 4.527 -0.001 0.000 0.299 319 F C 2.485 178.275 175.800 -0.016 0.000 1.100 319 F CA 2.478 60.447 58.000 -0.052 0.000 1.226 319 F CB -0.112 38.845 39.000 -0.072 0.000 0.983 319 F HN 0.255 nan 8.300 nan 0.000 0.479 320 K N 0.081 120.568 120.400 0.146 0.000 1.985 320 K HA -0.167 4.153 4.320 -0.001 0.000 0.210 320 K C 2.274 178.858 176.600 -0.027 0.000 1.047 320 K CA 1.354 57.671 56.287 0.050 0.000 0.932 320 K CB -0.558 31.974 32.500 0.052 0.000 0.716 320 K HN 0.284 nan 8.250 nan 0.000 0.439 321 A N 1.343 124.174 122.820 0.018 0.000 1.908 321 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 321 A C 1.724 179.288 177.584 -0.033 0.000 1.181 321 A CA 2.067 54.108 52.037 0.006 0.000 0.627 321 A CB -0.912 18.108 19.000 0.033 0.000 0.818 321 A HN 0.590 nan 8.150 nan 0.000 0.445 322 N N -0.734 117.923 118.700 -0.072 0.000 2.188 322 N HA -0.105 4.634 4.740 -0.001 0.000 0.184 322 N C 1.628 177.071 175.510 -0.112 0.000 1.018 322 N CA 1.104 54.084 53.050 -0.116 0.000 0.858 322 N CB -0.170 38.225 38.487 -0.152 0.000 0.989 322 N HN 0.414 nan 8.380 nan 0.000 0.426 323 L N 1.367 122.446 121.223 -0.240 0.000 2.044 323 L HA 0.022 4.361 4.340 -0.001 0.000 0.205 323 L C 1.821 178.713 176.870 0.036 0.000 1.075 323 L CA 1.264 55.994 54.840 -0.184 0.000 0.747 323 L CB -0.420 41.437 42.059 -0.338 0.000 0.903 323 L HN 0.147 nan 8.230 nan 0.000 0.435 324 I N -0.830 119.735 120.570 -0.007 0.000 2.151 324 I HA -0.366 3.803 4.170 -0.001 0.000 0.243 324 I C 2.404 178.594 176.117 0.122 0.000 1.080 324 I CA 1.587 62.903 61.300 0.027 0.000 1.339 324 I CB -0.484 37.463 38.000 -0.088 0.000 1.039 324 I HN 0.257 nan 8.210 nan 0.000 0.409 325 S N -0.134 115.643 115.700 0.128 0.000 2.359 325 S HA -0.262 4.208 4.470 -0.001 0.000 0.224 325 S C 1.917 176.755 174.600 0.395 0.000 1.035 325 S CA 1.483 59.809 58.200 0.210 0.000 1.018 325 S CB -0.579 62.688 63.200 0.112 0.000 0.876 325 S HN 0.439 nan 8.310 nan 0.000 0.448 326 Y N 2.383 122.884 120.300 0.336 0.000 2.081 326 Y HA -0.211 4.339 4.550 -0.001 0.000 0.280 326 Y C 1.926 178.069 175.900 0.405 0.000 1.163 326 Y CA 1.572 59.927 58.100 0.424 0.000 1.135 326 Y CB -0.566 38.057 38.460 0.271 0.000 0.970 326 Y HN 0.151 nan 8.280 nan 0.000 0.498 327 L N -1.074 120.319 121.223 0.283 0.000 2.141 327 L HA -0.213 4.127 4.340 -0.001 0.000 0.209 327 L C 2.272 179.286 176.870 0.241 0.000 1.094 327 L CA 1.651 56.612 54.840 0.202 0.000 0.763 327 L CB -0.877 41.289 42.059 0.178 0.000 0.908 327 L HN 0.212 nan 8.230 nan 0.000 0.437 328 T N 0.018 114.703 114.554 0.219 0.000 2.833 328 T HA -0.125 4.224 4.350 -0.001 0.000 0.269 328 T C 1.977 176.798 174.700 0.202 0.000 1.054 328 T CA 1.157 63.377 62.100 0.200 0.000 1.135 328 T CB -0.160 68.818 68.868 0.183 0.000 0.869 328 T HN 0.447 nan 8.240 nan 0.000 0.466 329 A N 0.204 123.138 122.820 0.189 0.000 2.125 329 A HA -0.044 4.275 4.320 -0.001 0.000 0.219 329 A C 1.752 179.394 177.584 0.095 0.000 1.156 329 A CA 1.009 53.095 52.037 0.080 0.000 0.671 329 A CB -0.791 18.123 19.000 -0.144 0.000 0.794 329 A HN 0.565 nan 8.150 nan 0.000 0.459 330 Y N -0.971 119.357 120.300 0.046 0.000 2.457 330 Y HA 0.014 4.563 4.550 -0.001 0.000 0.292 330 Y C 1.195 177.134 175.900 0.064 0.000 1.125 330 Y CA 0.481 58.634 58.100 0.088 0.000 1.254 330 Y CB -0.504 37.986 38.460 0.050 0.000 1.012 330 Y HN 0.493 nan 8.280 nan 0.000 0.555 331 N N -0.205 118.623 118.700 0.214 0.000 2.740 331 N HA -0.181 4.559 4.740 -0.001 0.000 0.248 331 N C -0.765 174.819 175.510 0.124 0.000 1.062 331 N CA 0.075 53.209 53.050 0.140 0.000 0.704 331 N CB -0.808 37.740 38.487 0.102 0.000 0.968 331 N HN 0.268 nan 8.380 nan 0.000 0.547 332 A N 0.140 123.041 122.820 0.135 0.000 2.343 332 A HA 0.575 4.894 4.320 -0.001 0.000 0.316 332 A C -1.337 176.291 177.584 0.073 0.000 1.104 332 A CA -1.253 50.838 52.037 0.091 0.000 0.768 332 A CB 1.312 20.360 19.000 0.080 0.000 1.213 332 A HN 0.038 nan 8.150 nan 0.000 0.456 333 P HA -0.189 nan 4.420 nan 0.000 0.215 333 P C 1.487 178.823 177.300 0.060 0.000 1.153 333 P CA 2.174 65.307 63.100 0.055 0.000 0.853 333 P CB -0.001 31.724 31.700 0.041 0.000 0.788 334 S N -0.439 115.294 115.700 0.055 0.000 2.447 334 S HA -0.044 4.425 4.470 -0.001 0.000 0.233 334 S C 2.095 176.794 174.600 0.164 0.000 1.006 334 S CA 0.692 58.941 58.200 0.082 0.000 0.957 334 S CB -1.443 61.791 63.200 0.057 0.000 0.773 334 S HN 0.090 nan 8.310 nan 0.000 0.507 335 L N 0.150 121.445 121.223 0.119 0.000 2.270 335 L HA 0.135 4.474 4.340 -0.001 0.000 0.210 335 L C 2.718 179.711 176.870 0.205 0.000 1.104 335 L CA 0.831 55.772 54.840 0.169 0.000 0.804 335 L CB -0.362 41.706 42.059 0.015 0.000 0.937 335 L HN 0.250 nan 8.230 nan 0.000 0.450 336 K N 1.279 121.764 120.400 0.143 0.000 2.057 336 K HA -0.188 4.131 4.320 -0.001 0.000 0.207 336 K C 2.149 178.820 176.600 0.118 0.000 1.049 336 K CA 2.038 58.404 56.287 0.131 0.000 0.931 336 K CB -0.420 32.140 32.500 0.100 0.000 0.714 336 K HN 0.292 nan 8.250 nan 0.000 0.440 337 E N -0.501 119.741 120.200 0.069 0.000 2.097 337 E HA -0.217 4.132 4.350 -0.001 0.000 0.196 337 E C 2.045 178.598 176.600 -0.080 0.000 1.000 337 E CA 1.901 58.279 56.400 -0.035 0.000 0.804 337 E CB -1.258 28.370 29.700 -0.120 0.000 0.740 337 E HN 0.637 nan 8.360 nan 0.000 0.454 338 W N -0.320 121.017 121.300 0.061 0.000 2.436 338 W HA 0.167 4.826 4.660 -0.001 0.000 0.284 338 W C 2.303 178.867 176.519 0.075 0.000 1.225 338 W CA 0.765 58.153 57.345 0.073 0.000 1.271 338 W CB -0.086 29.431 29.460 0.095 0.000 1.114 338 W HN 0.211 nan 8.180 nan 0.000 0.559 339 I N 0.265 121.002 120.570 0.278 0.000 2.163 339 I HA -0.335 3.834 4.170 -0.001 0.000 0.243 339 I C 1.888 178.107 176.117 0.170 0.000 1.085 339 I CA 1.479 62.881 61.300 0.169 0.000 1.347 339 I CB -0.473 37.622 38.000 0.158 0.000 1.044 339 I HN -0.112 nan 8.210 nan 0.000 0.408 340 D N 0.285 120.801 120.400 0.194 0.000 2.144 340 D HA -0.130 4.509 4.640 -0.001 0.000 0.199 340 D C 2.358 178.761 176.300 0.171 0.000 0.984 340 D CA 1.012 55.137 54.000 0.208 0.000 0.834 340 D CB -0.333 40.534 40.800 0.112 0.000 0.955 340 D HN 0.142 nan 8.370 nan 0.000 0.465 341 V N 1.160 121.136 119.914 0.103 0.000 2.287 341 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 341 V C 2.474 178.735 176.094 0.279 0.000 1.053 341 V CA 1.234 63.616 62.300 0.136 0.000 1.027 341 V CB -0.344 31.453 31.823 -0.045 0.000 0.646 341 V HN 0.189 nan 8.190 nan 0.000 0.447 342 I N -1.193 119.502 120.570 0.209 0.000 2.252 342 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 342 I C 2.511 178.724 176.117 0.161 0.000 1.102 342 I CA 1.254 62.648 61.300 0.156 0.000 1.385 342 I CB -0.642 37.405 38.000 0.078 0.000 1.064 342 I HN 0.355 nan 8.210 nan 0.000 0.414 343 H N 1.419 120.580 119.070 0.153 0.000 2.390 343 H HA -0.177 4.378 4.556 -0.001 0.000 0.298 343 H C 2.294 177.684 175.328 0.104 0.000 1.106 343 H CA 2.013 58.128 56.048 0.111 0.000 1.297 343 H CB -0.104 29.709 29.762 0.086 0.000 1.375 343 H HN 0.372 nan 8.280 nan 0.000 0.509 344 K N 0.827 121.380 120.400 0.256 0.000 2.444 344 K HA 0.023 4.342 4.320 -0.001 0.000 0.193 344 K C 0.131 176.723 176.600 -0.013 0.000 1.024 344 K CA 0.372 56.721 56.287 0.103 0.000 1.077 344 K CB -0.314 32.211 32.500 0.042 0.000 0.833 344 K HN 0.391 nan 8.250 nan 0.000 0.517 345 H N -0.735 118.386 119.070 0.086 0.000 2.567 345 H HA 0.454 5.010 4.556 -0.001 0.000 0.345 345 H C -1.167 174.185 175.328 0.040 0.000 1.169 345 H CA -1.099 54.998 56.048 0.081 0.000 1.227 345 H CB 1.710 31.543 29.762 0.118 0.000 1.607 345 H HN 0.236 nan 8.280 nan 0.000 0.534 346 D N 1.804 122.307 120.400 0.171 0.000 2.396 346 D HA 0.107 4.746 4.640 -0.001 0.000 0.225 346 D C -0.385 175.943 176.300 0.047 0.000 1.121 346 D CA -0.267 53.792 54.000 0.099 0.000 0.853 346 D CB 0.546 41.409 40.800 0.106 0.000 1.043 346 D HN 0.296 nan 8.370 nan 0.000 0.500 347 L N 2.941 124.087 121.223 -0.128 0.000 2.741 347 L HA 0.090 4.429 4.340 -0.001 0.000 0.237 347 L C 2.188 179.033 176.870 -0.042 0.000 1.178 347 L CA 0.115 54.720 54.840 -0.391 0.000 0.973 347 L CB -0.264 41.445 42.059 -0.584 0.000 1.255 347 L HN 0.396 nan 8.230 nan 0.000 0.498 348 S N -1.265 114.457 115.700 0.037 0.000 2.419 348 S HA -0.154 4.315 4.470 -0.001 0.000 0.235 348 S C 1.558 176.194 174.600 0.059 0.000 1.019 348 S CA 0.960 59.186 58.200 0.043 0.000 0.982 348 S CB -0.180 63.046 63.200 0.044 0.000 0.789 348 S HN 0.406 nan 8.310 nan 0.000 0.490 349 E N 1.669 121.941 120.200 0.120 0.000 2.482 349 E HA 0.069 4.418 4.350 -0.001 0.000 0.196 349 E C 0.070 176.733 176.600 0.105 0.000 1.047 349 E CA 0.255 56.718 56.400 0.106 0.000 0.869 349 E CB -0.583 29.186 29.700 0.115 0.000 0.836 349 E HN 0.527 nan 8.360 nan 0.000 0.520 350 T N 3.284 117.908 114.554 0.117 0.000 2.867 350 T HA 0.010 4.359 4.350 -0.001 0.000 0.297 350 T C 1.002 175.680 174.700 -0.036 0.000 0.989 350 T CA -0.007 62.120 62.100 0.045 0.000 1.159 350 T CB 0.177 68.965 68.868 -0.134 0.000 0.928 350 T HN 0.212 nan 8.240 nan 0.000 0.538 351 N N 1.229 119.932 118.700 0.005 0.000 2.204 351 N HA 0.117 4.856 4.740 -0.001 0.000 0.219 351 N C 0.027 175.490 175.510 -0.079 0.000 1.151 351 N CA -0.390 52.646 53.050 -0.023 0.000 0.867 351 N CB -0.021 38.515 38.487 0.081 0.000 1.043 351 N HN 0.475 nan 8.380 nan 0.000 0.516 352 V N -2.967 116.820 119.914 -0.213 0.000 2.994 352 V HA 0.645 4.764 4.120 -0.001 0.000 0.318 352 V C -0.910 174.991 176.094 -0.321 0.000 1.085 352 V CA -1.232 60.874 62.300 -0.324 0.000 0.998 352 V CB 1.004 32.389 31.823 -0.729 0.000 1.063 352 V HN -0.026 nan 8.190 nan 0.000 0.447 353 Y N 1.485 121.693 120.300 -0.153 0.000 2.342 353 Y HA 0.656 5.206 4.550 -0.001 0.000 0.334 353 Y C -0.024 175.819 175.900 -0.094 0.000 1.067 353 Y CA -0.566 57.489 58.100 -0.075 0.000 1.128 353 Y CB 1.831 40.229 38.460 -0.103 0.000 1.200 353 Y HN 0.647 nan 8.280 nan 0.000 0.464 354 L N 5.100 126.362 121.223 0.065 0.000 2.331 354 L HA 0.393 4.732 4.340 -0.001 0.000 0.278 354 L C -0.742 176.093 176.870 -0.059 0.000 1.106 354 L CA 0.076 54.863 54.840 -0.087 0.000 0.824 354 L CB 0.075 41.937 42.059 -0.327 0.000 1.142 354 L HN 0.469 nan 8.230 nan 0.000 0.443 355 I N 5.279 125.813 120.570 -0.060 0.000 2.420 355 I HA 0.396 4.565 4.170 -0.001 0.000 0.282 355 I C 0.457 176.562 176.117 -0.020 0.000 1.019 355 I CA -0.420 60.866 61.300 -0.023 0.000 1.130 355 I CB 1.313 39.317 38.000 0.006 0.000 1.262 355 I HN 0.695 nan 8.210 nan 0.000 0.454 356 G N 3.678 112.536 108.800 0.096 0.000 2.417 356 G HA2 0.628 4.588 3.960 -0.001 0.000 0.334 356 G HA3 0.628 4.588 3.960 -0.001 0.000 0.334 356 G C -0.812 174.280 174.900 0.320 0.000 1.150 356 G CA -0.287 44.941 45.100 0.213 0.000 0.923 356 G HN 0.495 nan 8.290 nan 0.000 0.485 357 S N -0.915 114.882 115.700 0.162 0.000 2.568 357 S HA 0.834 5.303 4.470 -0.001 0.000 0.302 357 S C -0.356 174.132 174.600 -0.187 0.000 1.082 357 S CA -0.517 57.699 58.200 0.026 0.000 1.009 357 S CB 2.063 65.222 63.200 -0.069 0.000 1.069 357 S HN 0.748 nan 8.310 nan 0.000 0.500 358 T N 2.405 116.626 114.554 -0.554 0.000 2.932 358 T HA 0.546 4.895 4.350 -0.001 0.000 0.318 358 T C -3.103 171.239 174.700 -0.597 0.000 1.265 358 T CA -1.683 59.885 62.100 -0.888 0.000 1.036 358 T CB 1.395 69.455 68.868 -1.347 0.000 1.209 358 T HN 0.195 nan 8.240 nan 0.000 0.484 359 P HA 0.574 nan 4.420 nan 0.000 0.271 359 P C -0.045 177.078 177.300 -0.295 0.000 1.216 359 P CA 0.522 63.387 63.100 -0.392 0.000 0.771 359 P CB 0.795 32.241 31.700 -0.423 0.000 0.864 360 G N 1.768 110.368 108.800 -0.334 0.000 2.359 360 G HA2 0.200 4.159 3.960 -0.001 0.000 0.293 360 G HA3 0.200 4.159 3.960 -0.001 0.000 0.293 360 G C -1.747 172.634 174.900 -0.864 0.000 1.300 360 G CA -0.961 43.735 45.100 -0.673 0.000 0.888 360 G HN 0.415 nan 8.290 nan 0.000 0.541 361 R N -0.446 119.498 120.500 -0.928 0.000 2.393 361 R HA 0.601 4.941 4.340 -0.001 0.000 0.315 361 R C -1.388 174.487 176.300 -0.709 0.000 0.952 361 R CA -0.448 55.286 56.100 -0.611 0.000 0.842 361 R CB 1.256 31.378 30.300 -0.297 0.000 1.163 361 R HN 0.262 nan 8.270 nan 0.000 0.450 362 F N 1.597 121.541 119.950 -0.011 0.000 2.467 362 F HA 0.415 4.941 4.527 -0.001 0.000 0.336 362 F C 0.456 176.226 175.800 -0.050 0.000 1.123 362 F CA -0.582 57.423 58.000 0.009 0.000 0.964 362 F CB 1.786 40.840 39.000 0.089 0.000 1.136 362 F HN 0.251 nan 8.300 nan 0.000 0.447 363 Q N 0.710 120.578 119.800 0.114 0.000 2.496 363 Q HA 0.654 4.993 4.340 -0.001 0.000 0.286 363 Q C 0.582 176.594 176.000 0.019 0.000 1.103 363 Q CA -0.422 55.394 55.803 0.022 0.000 0.813 363 Q CB 2.755 31.491 28.738 -0.002 0.000 1.444 363 Q HN 0.848 nan 8.270 nan 0.000 0.443 364 G N 1.006 109.798 108.800 -0.014 0.000 2.611 364 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.301 364 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.301 364 G C 0.637 175.526 174.900 -0.019 0.000 1.233 364 G CA 0.676 45.769 45.100 -0.013 0.000 0.993 364 G HN 0.947 nan 8.290 nan 0.000 0.553 365 S N 0.009 115.702 115.700 -0.012 0.000 2.650 365 S HA 0.173 4.642 4.470 -0.001 0.000 0.219 365 S C 1.809 176.385 174.600 -0.039 0.000 0.960 365 S CA 1.511 59.695 58.200 -0.028 0.000 0.925 365 S CB 0.493 63.677 63.200 -0.026 0.000 0.775 365 S HN 0.682 nan 8.310 nan 0.000 0.525 366 Q N 0.436 120.236 119.800 -0.000 0.000 2.391 366 Q HA 0.231 4.570 4.340 -0.001 0.000 0.211 366 Q C 1.965 177.950 176.000 -0.025 0.000 0.908 366 Q CA 0.144 55.959 55.803 0.021 0.000 0.920 366 Q CB 0.018 28.878 28.738 0.203 0.000 1.056 366 Q HN 0.517 nan 8.270 nan 0.000 0.523 367 K N 0.829 121.213 120.400 -0.026 0.000 2.152 367 K HA -0.180 4.140 4.320 -0.001 0.000 0.206 367 K C 0.565 177.082 176.600 -0.138 0.000 1.048 367 K CA 1.287 57.506 56.287 -0.113 0.000 0.933 367 K CB 0.217 32.560 32.500 -0.261 0.000 0.721 367 K HN 0.164 nan 8.250 nan 0.000 0.447 368 D N 0.084 120.420 120.400 -0.108 0.000 2.349 368 D HA -0.035 4.605 4.640 -0.001 0.000 0.224 368 D C 1.091 177.251 176.300 -0.234 0.000 1.029 368 D CA 0.323 54.280 54.000 -0.072 0.000 0.879 368 D CB 0.036 40.799 40.800 -0.062 0.000 0.906 368 D HN 0.163 nan 8.370 nan 0.000 0.528 369 N N -0.268 118.154 118.700 -0.464 0.000 2.354 369 N HA -0.051 4.688 4.740 -0.001 0.000 0.179 369 N C 0.067 174.948 175.510 -1.048 0.000 1.021 369 N CA 0.612 53.093 53.050 -0.949 0.000 0.887 369 N CB 0.290 37.880 38.487 -1.494 0.000 0.974 369 N HN 0.285 nan 8.380 nan 0.000 0.437 370 W N -0.751 120.402 121.300 -0.246 0.000 3.029 370 W HA 0.594 5.253 4.660 -0.001 0.000 0.339 370 W C 0.946 177.426 176.519 -0.064 0.000 1.198 370 W CA -0.710 56.506 57.345 -0.216 0.000 1.148 370 W CB 0.356 29.552 29.460 -0.439 0.000 1.451 370 W HN 0.115 nan 8.180 nan 0.000 0.564 371 G N 0.920 109.888 108.800 0.280 0.000 2.574 371 G HA2 -0.456 3.503 3.960 -0.001 0.000 0.282 371 G HA3 -0.456 3.503 3.960 -0.001 0.000 0.282 371 G C 0.499 175.680 174.900 0.468 0.000 1.257 371 G CA 1.226 46.529 45.100 0.339 0.000 0.956 371 G HN 1.293 nan 8.290 nan 0.000 0.560 372 H N -1.371 118.061 119.070 0.603 0.000 2.529 372 H HA 0.378 4.933 4.556 -0.001 0.000 0.277 372 H C 2.186 177.545 175.328 0.052 0.000 0.999 372 H CA 1.612 57.833 56.048 0.290 0.000 1.256 372 H CB -0.181 29.612 29.762 0.052 0.000 1.402 372 H HN 0.348 nan 8.280 nan 0.000 0.566 373 F N 0.930 120.725 119.950 -0.258 0.000 2.367 373 F HA 0.079 4.605 4.527 -0.001 0.000 0.298 373 F C 2.622 178.343 175.800 -0.133 0.000 1.094 373 F CA 0.826 58.719 58.000 -0.179 0.000 1.409 373 F CB -0.004 38.877 39.000 -0.198 0.000 1.064 373 F HN 0.147 nan 8.300 nan 0.000 0.528 374 R N 0.696 121.228 120.500 0.054 0.000 2.073 374 R HA -0.167 4.172 4.340 -0.001 0.000 0.234 374 R C 2.053 178.296 176.300 -0.095 0.000 1.134 374 R CA 1.592 57.663 56.100 -0.047 0.000 0.952 374 R CB -1.056 29.213 30.300 -0.051 0.000 0.850 374 R HN 0.295 nan 8.270 nan 0.000 0.433 375 L N 1.083 122.264 121.223 -0.070 0.000 2.017 375 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 375 L C 2.248 178.930 176.870 -0.313 0.000 1.073 375 L CA 2.118 56.834 54.840 -0.207 0.000 0.745 375 L CB -0.709 41.230 42.059 -0.199 0.000 0.894 375 L HN 0.298 nan 8.230 nan 0.000 0.432 376 K N -0.507 119.715 120.400 -0.298 0.000 2.044 376 K HA -0.305 4.014 4.320 -0.001 0.000 0.210 376 K C 2.304 178.736 176.600 -0.279 0.000 1.049 376 K CA 1.978 58.060 56.287 -0.343 0.000 0.927 376 K CB -0.153 32.074 32.500 -0.455 0.000 0.713 376 K HN 0.149 nan 8.250 nan 0.000 0.443 377 K N 1.135 121.409 120.400 -0.210 0.000 2.032 377 K HA -0.103 4.217 4.320 -0.001 0.000 0.209 377 K C 1.973 178.448 176.600 -0.209 0.000 1.048 377 K CA 1.501 57.685 56.287 -0.172 0.000 0.927 377 K CB -0.422 32.010 32.500 -0.114 0.000 0.712 377 K HN 0.219 nan 8.250 nan 0.000 0.441 378 L N 0.189 121.276 121.223 -0.227 0.000 2.083 378 L HA -0.142 4.198 4.340 -0.001 0.000 0.209 378 L C 2.319 179.003 176.870 -0.311 0.000 1.083 378 L CA 1.016 55.705 54.840 -0.253 0.000 0.752 378 L CB -0.370 41.469 42.059 -0.367 0.000 0.899 378 L HN 0.160 nan 8.230 nan 0.000 0.433 379 L N -0.306 120.697 121.223 -0.368 0.000 2.109 379 L HA -0.181 4.158 4.340 -0.001 0.000 0.207 379 L C 2.694 179.397 176.870 -0.280 0.000 1.086 379 L CA 1.053 55.668 54.840 -0.375 0.000 0.760 379 L CB -0.511 41.272 42.059 -0.460 0.000 0.910 379 L HN 0.270 nan 8.230 nan 0.000 0.437 380 K N 0.263 120.503 120.400 -0.266 0.000 2.097 380 K HA -0.200 4.119 4.320 -0.001 0.000 0.206 380 K C 1.306 177.749 176.600 -0.262 0.000 1.049 380 K CA 1.835 57.984 56.287 -0.230 0.000 0.933 380 K CB 0.088 32.467 32.500 -0.202 0.000 0.717 380 K HN 0.245 nan 8.250 nan 0.000 0.442 381 D N -0.755 119.428 120.400 -0.362 0.000 2.240 381 D HA -0.029 4.610 4.640 -0.001 0.000 0.206 381 D C 1.195 177.060 176.300 -0.725 0.000 0.963 381 D CA 0.928 54.582 54.000 -0.576 0.000 0.863 381 D CB 0.216 40.535 40.800 -0.802 0.000 0.973 381 D HN 0.380 nan 8.370 nan 0.000 0.501 382 H N -1.105 117.852 119.070 -0.189 0.000 3.233 382 H HA 0.520 5.075 4.556 -0.001 0.000 0.263 382 H C 0.263 175.509 175.328 -0.137 0.000 1.168 382 H CA -0.110 55.844 56.048 -0.157 0.000 1.159 382 H CB 0.925 30.543 29.762 -0.240 0.000 1.593 382 H HN -0.027 nan 8.280 nan 0.000 0.580 383 A N 1.651 124.414 122.820 -0.095 0.000 2.269 383 A HA 0.586 4.905 4.320 -0.001 0.000 0.319 383 A C 0.331 177.852 177.584 -0.105 0.000 1.110 383 A CA -0.336 51.649 52.037 -0.087 0.000 0.847 383 A CB 0.882 19.821 19.000 -0.102 0.000 1.161 383 A HN 0.240 nan 8.150 nan 0.000 0.497 384 S N 0.085 115.719 115.700 -0.110 0.000 2.536 384 S HA 0.647 5.116 4.470 -0.001 0.000 0.298 384 S C -0.146 174.349 174.600 -0.175 0.000 1.083 384 S CA -0.458 57.666 58.200 -0.125 0.000 0.995 384 S CB 1.505 64.646 63.200 -0.099 0.000 1.058 384 S HN 0.850 nan 8.310 nan 0.000 0.488 385 S N 2.869 118.466 115.700 -0.172 0.000 2.565 385 S HA 0.522 4.991 4.470 -0.001 0.000 0.276 385 S C 0.159 174.620 174.600 -0.231 0.000 1.326 385 S CA -0.712 57.360 58.200 -0.214 0.000 1.045 385 S CB -0.070 63.031 63.200 -0.165 0.000 0.918 385 S HN 0.785 nan 8.310 nan 0.000 0.505 386 M N 3.621 123.024 119.600 -0.329 0.000 2.777 386 M HA 0.707 5.187 4.480 -0.001 0.000 0.307 386 M C -2.978 173.210 176.300 -0.187 0.000 1.228 386 M CA -2.526 52.615 55.300 -0.266 0.000 0.871 386 M CB -0.572 31.805 32.600 -0.372 0.000 1.721 386 M HN 0.180 nan 8.290 nan 0.000 0.487 387 P HA 0.363 nan 4.420 nan 0.000 0.271 387 P C -0.970 176.342 177.300 0.020 0.000 1.216 387 P CA 0.419 63.502 63.100 -0.029 0.000 0.776 387 P CB 0.088 31.791 31.700 0.004 0.000 0.881 388 N N 0.474 119.186 118.700 0.021 0.000 2.776 388 N HA -0.234 4.505 4.740 -0.001 0.000 0.249 388 N C 0.866 176.449 175.510 0.122 0.000 1.111 388 N CA 0.349 53.446 53.050 0.077 0.000 0.711 388 N CB -1.165 37.392 38.487 0.116 0.000 1.065 388 N HN 0.505 nan 8.380 nan 0.000 0.556 389 A N 0.188 122.985 122.820 -0.038 0.000 2.024 389 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 389 A C 1.883 179.487 177.584 0.034 0.000 1.164 389 A CA 1.860 53.814 52.037 -0.138 0.000 0.643 389 A CB -0.214 18.645 19.000 -0.235 0.000 0.806 389 A HN 0.533 nan 8.150 nan 0.000 0.451 390 E N 0.647 120.871 120.200 0.040 0.000 2.265 390 E HA -0.117 4.233 4.350 -0.001 0.000 0.196 390 E C 1.899 178.553 176.600 0.091 0.000 0.996 390 E CA 1.341 57.769 56.400 0.047 0.000 0.832 390 E CB -0.354 29.362 29.700 0.026 0.000 0.756 390 E HN 0.768 nan 8.360 nan 0.000 0.491 391 S N -1.091 114.698 115.700 0.149 0.000 2.540 391 S HA 0.051 4.520 4.470 -0.001 0.000 0.218 391 S C -0.184 174.495 174.600 0.132 0.000 0.977 391 S CA -0.675 57.599 58.200 0.123 0.000 0.918 391 S CB -0.229 63.018 63.200 0.079 0.000 0.806 391 S HN 0.151 nan 8.310 nan 0.000 0.496 392 W N 3.933 125.178 121.300 -0.091 0.000 2.485 392 W HA 0.464 5.124 4.660 -0.001 0.000 0.315 392 W C -2.754 173.697 176.519 -0.113 0.000 1.304 392 W CA -2.269 54.991 57.345 -0.142 0.000 1.345 392 W CB -0.366 29.012 29.460 -0.137 0.000 1.368 392 W HN 0.109 nan 8.180 nan 0.000 0.497 393 P HA 0.024 nan 4.420 nan 0.000 0.270 393 P C -0.498 176.849 177.300 0.078 0.000 1.223 393 P CA -0.119 63.037 63.100 0.093 0.000 0.785 393 P CB 0.645 32.396 31.700 0.085 0.000 0.923 394 V N 2.289 122.287 119.914 0.140 0.000 2.483 394 V HA 0.351 4.471 4.120 -0.001 0.000 0.295 394 V C 0.011 176.211 176.094 0.177 0.000 1.035 394 V CA -0.478 61.874 62.300 0.086 0.000 0.896 394 V CB 1.971 33.834 31.823 0.067 0.000 0.986 394 V HN 0.190 nan 8.190 nan 0.000 0.447 395 V N 3.245 123.221 119.914 0.103 0.000 2.487 395 V HA 0.807 4.926 4.120 -0.001 0.000 0.298 395 V C 0.442 176.628 176.094 0.153 0.000 1.028 395 V CA -0.336 62.054 62.300 0.149 0.000 0.860 395 V CB 1.774 33.654 31.823 0.094 0.000 0.991 395 V HN 0.983 nan 8.190 nan 0.000 0.427 396 G N 3.159 112.087 108.800 0.213 0.000 2.461 396 G HA2 0.649 4.608 3.960 -0.001 0.000 0.323 396 G HA3 0.649 4.608 3.960 -0.001 0.000 0.323 396 G C -1.278 173.633 174.900 0.018 0.000 1.229 396 G CA -0.361 44.831 45.100 0.154 0.000 0.941 396 G HN 0.482 nan 8.290 nan 0.000 0.477 397 Q N 1.349 120.990 119.800 -0.266 0.000 2.271 397 Q HA 0.635 4.974 4.340 -0.001 0.000 0.268 397 Q C -1.844 174.002 176.000 -0.256 0.000 1.021 397 Q CA -0.696 54.881 55.803 -0.378 0.000 0.802 397 Q CB 2.091 30.614 28.738 -0.359 0.000 1.282 397 Q HN 0.661 nan 8.270 nan 0.000 0.431 398 F N -0.152 119.720 119.950 -0.130 0.000 2.817 398 F HA 0.556 5.082 4.527 -0.001 0.000 0.317 398 F C 0.089 175.877 175.800 -0.021 0.000 1.168 398 F CA -0.443 57.518 58.000 -0.065 0.000 0.911 398 F CB 0.995 40.001 39.000 0.010 0.000 1.337 398 F HN 0.309 nan 8.300 nan 0.000 0.464 399 S N -1.052 114.770 115.700 0.203 0.000 2.733 399 S HA 0.456 4.925 4.470 -0.001 0.000 0.247 399 S C -0.166 174.592 174.600 0.264 0.000 1.043 399 S CA 0.301 58.575 58.200 0.124 0.000 1.066 399 S CB 0.102 63.230 63.200 -0.119 0.000 1.045 399 S HN 0.947 nan 8.310 nan 0.000 0.586 400 S N 0.484 116.325 115.700 0.234 0.000 2.546 400 S HA 0.738 5.208 4.470 -0.001 0.000 0.274 400 S C -1.550 172.961 174.600 -0.148 0.000 1.121 400 S CA -0.450 57.767 58.200 0.029 0.000 0.887 400 S CB 1.862 65.012 63.200 -0.084 0.000 1.094 400 S HN 0.267 nan 8.310 nan 0.000 0.474 401 V N 3.350 123.047 119.914 -0.362 0.000 2.531 401 V HA 0.714 4.833 4.120 -0.001 0.000 0.301 401 V C 0.978 176.823 176.094 -0.415 0.000 1.034 401 V CA -0.350 61.596 62.300 -0.590 0.000 0.865 401 V CB 1.346 32.462 31.823 -1.179 0.000 0.995 401 V HN 1.026 nan 8.190 nan 0.000 0.424 402 G N 1.813 110.394 108.800 -0.365 0.000 2.547 402 G HA2 0.414 4.373 3.960 -0.001 0.000 0.291 402 G HA3 0.414 4.373 3.960 -0.001 0.000 0.291 402 G C 0.038 174.794 174.900 -0.240 0.000 1.211 402 G CA -0.345 44.587 45.100 -0.281 0.000 0.950 402 G HN 0.726 nan 8.290 nan 0.000 0.504 403 S N -0.482 115.103 115.700 -0.192 0.000 2.430 403 S HA 0.161 4.630 4.470 -0.001 0.000 0.282 403 S C 1.170 175.656 174.600 -0.192 0.000 1.186 403 S CA -0.629 57.485 58.200 -0.142 0.000 1.060 403 S CB -0.195 62.934 63.200 -0.117 0.000 0.966 403 S HN 0.405 nan 8.310 nan 0.000 0.501 404 L N 4.871 126.028 121.223 -0.110 0.000 2.616 404 L HA 0.430 4.769 4.340 -0.001 0.000 0.229 404 L C 1.238 178.203 176.870 0.157 0.000 1.110 404 L CA 0.120 54.928 54.840 -0.052 0.000 0.884 404 L CB -0.658 41.446 42.059 0.075 0.000 1.115 404 L HN 0.904 nan 8.230 nan 0.000 0.481 405 G N -0.470 108.437 108.800 0.179 0.000 2.423 405 G HA2 0.003 3.963 3.960 -0.001 0.000 0.684 405 G HA3 0.003 3.963 3.960 -0.001 0.000 0.684 405 G C 0.293 175.380 174.900 0.312 0.000 1.309 405 G CA -0.367 44.841 45.100 0.180 0.000 0.950 405 G HN -0.042 nan 8.290 nan 0.000 0.587 406 A N -0.421 122.486 122.820 0.147 0.000 2.121 406 A HA 0.443 4.763 4.320 -0.001 0.000 0.218 406 A C 1.051 178.597 177.584 -0.063 0.000 1.154 406 A CA 2.613 54.726 52.037 0.128 0.000 0.679 406 A CB -0.629 18.391 19.000 0.034 0.000 0.795 406 A HN 1.997 nan 8.150 nan 0.000 0.458 407 D N -4.249 115.893 120.400 -0.430 0.000 2.713 407 D HA 0.208 4.848 4.640 -0.001 0.000 0.306 407 D C 0.406 175.767 176.300 -1.565 0.000 1.299 407 D CA -0.064 53.109 54.000 -1.378 0.000 0.823 407 D CB -0.102 40.277 40.800 -0.701 0.000 1.353 407 D HN 0.069 nan 8.370 nan 0.000 0.447 408 E N -0.232 118.942 120.200 -1.712 0.000 2.338 408 E HA -0.167 4.182 4.350 -0.001 0.000 0.197 408 E C 1.038 177.423 176.600 -0.359 0.000 1.007 408 E CA 1.311 57.147 56.400 -0.941 0.000 0.849 408 E CB -0.161 29.307 29.700 -0.386 0.000 0.774 408 E HN 0.373 nan 8.360 nan 0.000 0.506 409 S N -0.009 115.503 115.700 -0.312 0.000 2.558 409 S HA 0.090 4.559 4.470 -0.001 0.000 0.217 409 S C 1.585 176.136 174.600 -0.081 0.000 0.975 409 S CA -0.256 57.852 58.200 -0.154 0.000 0.912 409 S CB 0.235 63.356 63.200 -0.131 0.000 0.776 409 S HN 0.039 nan 8.310 nan 0.000 0.526 410 K N -0.225 120.133 120.400 -0.069 0.000 2.217 410 K HA 0.089 4.408 4.320 -0.001 0.000 0.202 410 K C 1.081 177.802 176.600 0.200 0.000 1.051 410 K CA 0.916 57.231 56.287 0.047 0.000 0.952 410 K CB -0.210 32.318 32.500 0.047 0.000 0.736 410 K HN 0.738 nan 8.250 nan 0.000 0.453 411 W N -1.572 119.706 121.300 -0.036 0.000 4.522 411 W HA 0.082 4.741 4.660 -0.001 0.000 0.156 411 W C 1.357 177.868 176.519 -0.013 0.000 0.933 411 W CA -0.358 56.980 57.345 -0.011 0.000 1.627 411 W CB -0.380 29.079 29.460 -0.002 0.000 0.520 411 W HN -0.151 nan 8.180 nan 0.000 1.025 412 L N 1.556 122.922 121.223 0.238 0.000 1.955 412 L HA -0.115 4.224 4.340 -0.001 0.000 0.213 412 L C 1.735 178.556 176.870 -0.081 0.000 1.072 412 L CA 2.803 57.690 54.840 0.078 0.000 0.755 412 L CB -1.032 41.176 42.059 0.249 0.000 0.888 412 L HN 0.257 nan 8.230 nan 0.000 0.432 413 C N -0.745 118.510 119.300 -0.074 0.000 2.697 413 C HA 0.189 4.648 4.460 -0.001 0.000 0.267 413 C C 2.347 177.266 174.990 -0.119 0.000 1.278 413 C CA 0.368 59.331 59.018 -0.092 0.000 1.708 413 C CB -1.551 26.159 27.740 -0.051 0.000 1.860 413 C HN 0.775 nan 8.230 nan 0.000 0.589 414 S N 1.855 117.472 115.700 -0.140 0.000 2.755 414 S HA -0.020 4.450 4.470 -0.001 0.000 0.165 414 S C 1.659 176.129 174.600 -0.218 0.000 0.723 414 S CA 0.564 58.681 58.200 -0.137 0.000 0.867 414 S CB -0.796 62.357 63.200 -0.077 0.000 0.740 414 S HN 0.680 nan 8.310 nan 0.000 0.568 415 E N 0.693 120.738 120.200 -0.257 0.000 2.047 415 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 415 E C 2.009 178.197 176.600 -0.688 0.000 0.987 415 E CA 1.141 57.341 56.400 -0.334 0.000 0.799 415 E CB -0.586 29.046 29.700 -0.114 0.000 0.752 415 E HN 0.462 nan 8.360 nan 0.000 0.449 416 F N 2.233 121.461 119.950 -1.204 0.000 2.051 416 F HA -0.085 4.441 4.527 -0.001 0.000 0.296 416 F C 2.445 177.766 175.800 -0.799 0.000 1.122 416 F CA 1.991 59.165 58.000 -1.377 0.000 1.201 416 F CB -0.206 37.697 39.000 -1.827 0.000 0.978 416 F HN -0.126 nan 8.300 nan 0.000 0.472 417 K N -0.022 120.030 120.400 -0.581 0.000 2.147 417 K HA -0.183 4.136 4.320 -0.001 0.000 0.205 417 K C 2.086 178.440 176.600 -0.409 0.000 1.049 417 K CA 1.343 57.350 56.287 -0.467 0.000 0.936 417 K CB -0.149 32.226 32.500 -0.208 0.000 0.722 417 K HN 0.184 nan 8.250 nan 0.000 0.446 418 E N 0.416 120.390 120.200 -0.377 0.000 2.085 418 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 418 E C 2.049 178.433 176.600 -0.360 0.000 0.994 418 E CA 1.108 57.325 56.400 -0.305 0.000 0.801 418 E CB -0.167 29.377 29.700 -0.260 0.000 0.743 418 E HN 0.208 nan 8.360 nan 0.000 0.453 419 S N 0.224 115.634 115.700 -0.482 0.000 2.368 419 S HA -0.057 4.412 4.470 -0.001 0.000 0.225 419 S C 1.915 176.245 174.600 -0.450 0.000 1.030 419 S CA 0.958 58.870 58.200 -0.480 0.000 0.999 419 S CB -0.062 62.869 63.200 -0.448 0.000 0.844 419 S HN 0.268 nan 8.310 nan 0.000 0.459 420 M N 0.930 120.214 119.600 -0.525 0.000 2.419 420 M HA 0.039 4.518 4.480 -0.001 0.000 0.264 420 M C 1.547 177.812 176.300 -0.057 0.000 1.082 420 M CA 0.859 55.968 55.300 -0.318 0.000 1.119 420 M CB -0.619 31.709 32.600 -0.454 0.000 1.398 420 M HN 0.336 nan 8.290 nan 0.000 0.453 421 L N -2.257 118.884 121.223 -0.137 0.000 2.592 421 L HA 0.267 4.606 4.340 -0.001 0.000 0.227 421 L C 0.578 177.401 176.870 -0.080 0.000 1.127 421 L CA 0.160 54.966 54.840 -0.057 0.000 0.884 421 L CB -1.350 40.665 42.059 -0.074 0.000 1.065 421 L HN -0.191 nan 8.230 nan 0.000 0.457 422 T N 2.795 117.264 114.554 -0.142 0.000 2.902 422 T HA 0.398 4.747 4.350 -0.001 0.000 0.301 422 T C -0.078 174.541 174.700 -0.135 0.000 1.012 422 T CA 0.639 62.640 62.100 -0.165 0.000 1.151 422 T CB 0.319 69.047 68.868 -0.232 0.000 0.946 422 T HN 0.206 nan 8.240 nan 0.000 0.542 423 L N 3.391 124.530 121.223 -0.140 0.000 2.573 423 L HA 0.515 4.854 4.340 -0.001 0.000 0.260 423 L C 0.623 177.401 176.870 -0.153 0.000 0.997 423 L CA -0.561 54.194 54.840 -0.141 0.000 0.890 423 L CB 0.906 42.872 42.059 -0.154 0.000 1.179 423 L HN 1.024 nan 8.230 nan 0.000 0.439 435 V N 4.798 124.733 119.914 0.035 0.000 2.540 435 V HA 0.228 4.347 4.120 -0.001 0.000 0.297 435 V C -2.300 173.843 176.094 0.081 0.000 1.024 435 V CA -0.786 61.548 62.300 0.056 0.000 1.105 435 V CB 0.189 32.036 31.823 0.040 0.000 0.938 435 V HN 0.264 nan 8.190 nan 0.000 0.482 436 P HA 0.240 nan 4.420 nan 0.000 0.268 436 P C -0.807 176.587 177.300 0.156 0.000 1.204 436 P CA -0.319 62.844 63.100 0.105 0.000 0.768 436 P CB 0.580 32.366 31.700 0.143 0.000 0.842 437 L N 4.890 126.199 121.223 0.145 0.000 2.343 437 L HA 0.448 4.787 4.340 -0.001 0.000 0.278 437 L C -1.570 175.422 176.870 0.203 0.000 0.996 437 L CA -0.655 54.316 54.840 0.219 0.000 0.831 437 L CB 0.475 42.648 42.059 0.188 0.000 1.232 437 L HN 0.211 nan 8.230 nan 0.000 0.413 438 Y N 5.609 126.007 120.300 0.164 0.000 2.331 438 Y HA 0.582 5.132 4.550 -0.001 0.000 0.338 438 Y C -0.395 175.575 175.900 0.117 0.000 0.976 438 Y CA -0.566 57.546 58.100 0.020 0.000 1.137 438 Y CB 1.341 39.668 38.460 -0.222 0.000 1.172 438 Y HN 0.402 nan 8.280 nan 0.000 0.478 439 L N 5.447 126.903 121.223 0.388 0.000 2.296 439 L HA 0.556 4.895 4.340 -0.001 0.000 0.286 439 L C -0.594 176.330 176.870 0.091 0.000 1.023 439 L CA -0.603 54.441 54.840 0.339 0.000 0.812 439 L CB 1.411 43.816 42.059 0.577 0.000 1.223 439 L HN 0.530 nan 8.230 nan 0.000 0.421 440 I N 3.738 124.183 120.570 -0.207 0.000 2.321 440 I HA 0.365 4.535 4.170 -0.001 0.000 0.291 440 I C -1.046 174.693 176.117 -0.629 0.000 0.998 440 I CA -0.543 60.575 61.300 -0.303 0.000 1.227 440 I CB 1.066 38.874 38.000 -0.320 0.000 1.368 440 I HN 0.493 nan 8.210 nan 0.000 0.466 441 Y N 8.172 128.120 120.300 -0.587 0.000 2.436 441 Y HA 0.412 4.962 4.550 -0.001 0.000 0.327 441 Y C -2.819 173.007 175.900 -0.122 0.000 1.138 441 Y CA -2.147 55.579 58.100 -0.623 0.000 1.042 441 Y CB 2.439 40.275 38.460 -1.040 0.000 1.302 441 Y HN 0.365 nan 8.280 nan 0.000 0.439 442 P HA 0.057 nan 4.420 nan 0.000 0.264 442 P C -0.759 176.471 177.300 -0.117 0.000 1.193 442 P CA 0.382 63.262 63.100 -0.367 0.000 0.763 442 P CB 0.696 32.062 31.700 -0.557 0.000 0.810 443 S N 1.815 117.465 115.700 -0.083 0.000 2.614 443 S HA 0.095 4.565 4.470 -0.001 0.000 0.265 443 S C 1.408 175.977 174.600 -0.051 0.000 1.303 443 S CA -0.635 57.445 58.200 -0.200 0.000 1.000 443 S CB 0.205 63.084 63.200 -0.535 0.000 0.935 443 S HN 0.174 nan 8.310 nan 0.000 0.551 444 V N 1.094 121.008 119.914 0.000 0.000 2.324 444 V HA -0.183 3.937 4.120 -0.001 0.000 0.250 444 V C 2.821 178.895 176.094 -0.033 0.000 1.060 444 V CA 2.539 64.862 62.300 0.039 0.000 1.042 444 V CB -1.360 30.376 31.823 -0.144 0.000 0.650 444 V HN 1.011 nan 8.190 nan 0.000 0.450 445 E N 0.651 120.801 120.200 -0.083 0.000 2.110 445 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 445 E C 1.907 178.434 176.600 -0.122 0.000 0.988 445 E CA 1.793 58.137 56.400 -0.093 0.000 0.804 445 E CB -0.440 29.208 29.700 -0.087 0.000 0.745 445 E HN 0.739 nan 8.360 nan 0.000 0.458 446 N N -0.910 117.714 118.700 -0.128 0.000 2.043 446 N HA -0.185 4.555 4.740 -0.001 0.000 0.193 446 N C 1.711 177.101 175.510 -0.200 0.000 1.037 446 N CA 1.635 54.612 53.050 -0.121 0.000 0.851 446 N CB -0.007 38.421 38.487 -0.098 0.000 1.027 446 N HN 0.010 nan 8.380 nan 0.000 0.422 447 V N 1.139 120.885 119.914 -0.279 0.000 2.270 447 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 447 V C 2.340 178.167 176.094 -0.445 0.000 1.043 447 V CA 1.515 63.544 62.300 -0.451 0.000 1.014 447 V CB -0.589 30.805 31.823 -0.715 0.000 0.645 447 V HN 0.299 nan 8.190 nan 0.000 0.447 448 R N 0.651 120.906 120.500 -0.408 0.000 2.096 448 R HA -0.208 4.131 4.340 -0.001 0.000 0.240 448 R C 2.125 178.192 176.300 -0.388 0.000 1.139 448 R CA 2.239 57.977 56.100 -0.604 0.000 0.952 448 R CB -0.469 29.612 30.300 -0.365 0.000 0.854 448 R HN 0.695 nan 8.270 nan 0.000 0.436 449 T N -1.469 112.941 114.554 -0.241 0.000 3.169 449 T HA 0.085 4.434 4.350 -0.001 0.000 0.250 449 T C 0.793 175.410 174.700 -0.138 0.000 1.111 449 T CA 0.090 62.094 62.100 -0.161 0.000 1.010 449 T CB -0.019 68.783 68.868 -0.110 0.000 0.984 449 T HN 0.271 nan 8.240 nan 0.000 0.537 450 S N 0.653 116.248 115.700 -0.174 0.000 2.634 450 S HA 0.420 4.889 4.470 -0.001 0.000 0.261 450 S C 1.335 175.883 174.600 -0.086 0.000 1.271 450 S CA -0.918 57.197 58.200 -0.141 0.000 0.985 450 S CB 0.482 63.558 63.200 -0.207 0.000 0.968 450 S HN 0.231 nan 8.310 nan 0.000 0.568 451 L N 0.369 121.553 121.223 -0.066 0.000 2.079 451 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 451 L C 2.593 179.536 176.870 0.121 0.000 1.081 451 L CA 1.730 56.563 54.840 -0.011 0.000 0.752 451 L CB -0.619 41.410 42.059 -0.051 0.000 0.896 451 L HN 0.780 nan 8.230 nan 0.000 0.433 452 E N -0.776 119.434 120.200 0.016 0.000 2.400 452 E HA 0.164 4.514 4.350 -0.001 0.000 0.195 452 E C 1.162 177.676 176.600 -0.143 0.000 1.012 452 E CA 0.358 56.739 56.400 -0.031 0.000 0.875 452 E CB 0.305 29.940 29.700 -0.108 0.000 0.859 452 E HN 0.469 nan 8.360 nan 0.000 0.498 453 G N 0.811 109.553 108.800 -0.097 0.000 2.593 453 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.237 453 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.237 453 G C 0.300 175.006 174.900 -0.324 0.000 1.312 453 G CA 0.107 45.089 45.100 -0.198 0.000 0.896 453 G HN 0.154 nan 8.290 nan 0.000 0.574 454 Y N 1.520 121.707 120.300 -0.188 0.000 2.181 454 Y HA -0.071 4.478 4.550 -0.001 0.000 0.284 454 Y C 0.891 176.422 175.900 -0.614 0.000 1.179 454 Y CA 2.557 60.412 58.100 -0.409 0.000 1.179 454 Y CB -1.742 36.728 38.460 0.016 0.000 0.973 454 Y HN 0.362 nan 8.280 nan 0.000 0.519 455 P HA -0.211 nan 4.420 nan 0.000 0.218 455 P C 1.486 178.687 177.300 -0.166 0.000 1.146 455 P CA 2.145 65.260 63.100 0.024 0.000 0.813 455 P CB -0.197 31.551 31.700 0.079 0.000 0.778 456 A N -0.021 122.618 122.820 -0.303 0.000 1.986 456 A HA -0.163 4.156 4.320 -0.001 0.000 0.220 456 A C 2.421 179.708 177.584 -0.495 0.000 1.171 456 A CA 2.047 53.869 52.037 -0.359 0.000 0.640 456 A CB -1.880 16.871 19.000 -0.416 0.000 0.811 456 A HN 0.315 nan 8.150 nan 0.000 0.451 457 G N -0.937 107.357 108.800 -0.844 0.000 2.559 457 G HA2 0.106 4.065 3.960 -0.001 0.000 0.216 457 G HA3 0.106 4.065 3.960 -0.001 0.000 0.216 457 G C 1.301 176.264 174.900 0.105 0.000 1.126 457 G CA 1.010 45.507 45.100 -1.004 0.000 0.778 457 G HN 0.714 nan 8.290 nan 0.000 0.543 458 G N 0.095 109.013 108.800 0.197 0.000 2.509 458 G HA2 0.019 3.978 3.960 -0.001 0.000 0.218 458 G HA3 0.019 3.978 3.960 -0.001 0.000 0.218 458 G C 1.474 176.635 174.900 0.435 0.000 1.124 458 G CA 1.008 46.440 45.100 0.554 0.000 0.776 458 G HN 0.391 nan 8.290 nan 0.000 0.547 459 S N -0.364 115.446 115.700 0.182 0.000 2.568 459 S HA 0.373 4.842 4.470 -0.001 0.000 0.232 459 S C 0.247 174.913 174.600 0.110 0.000 0.975 459 S CA -0.316 57.966 58.200 0.137 0.000 0.949 459 S CB 0.261 63.486 63.200 0.042 0.000 0.829 459 S HN 0.178 nan 8.310 nan 0.000 0.479 460 L N 2.874 124.155 121.223 0.097 0.000 2.556 460 L HA 0.328 4.668 4.340 -0.001 0.000 0.243 460 L C -2.459 174.524 176.870 0.188 0.000 1.331 460 L CA -1.430 53.496 54.840 0.143 0.000 0.927 460 L CB 1.349 43.425 42.059 0.027 0.000 1.219 460 L HN -0.118 nan 8.230 nan 0.000 0.490 461 P HA -0.046 nan 4.420 nan 0.000 0.226 461 P C -0.531 176.355 177.300 -0.689 0.000 1.758 461 P CA -0.180 62.193 63.100 -1.212 0.000 0.896 461 P CB -0.286 30.608 31.700 -1.344 0.000 1.784 462 Y N 2.523 122.683 120.300 -0.234 0.000 2.436 462 Y HA 0.221 4.770 4.550 -0.001 0.000 0.336 462 Y C 0.634 176.581 175.900 0.078 0.000 1.049 462 Y CA -1.176 56.902 58.100 -0.036 0.000 1.294 462 Y CB 0.344 38.876 38.460 0.121 0.000 1.179 462 Y HN 0.080 nan 8.280 nan 0.000 0.520 463 S N 4.929 120.818 115.700 0.315 0.000 2.608 463 S HA 0.284 4.753 4.470 -0.001 0.000 0.291 463 S C 0.964 175.596 174.600 0.053 0.000 1.146 463 S CA -0.848 57.555 58.200 0.339 0.000 1.043 463 S CB 1.495 64.957 63.200 0.438 0.000 1.037 463 S HN 0.669 nan 8.310 nan 0.000 0.520 464 I N 1.964 122.554 120.570 0.033 0.000 2.335 464 I HA -0.148 4.021 4.170 -0.001 0.000 0.251 464 I C 2.328 178.427 176.117 -0.031 0.000 1.129 464 I CA 1.711 62.973 61.300 -0.063 0.000 1.402 464 I CB -0.565 37.402 38.000 -0.055 0.000 1.069 464 I HN 0.833 nan 8.210 nan 0.000 0.424 465 Q N -0.546 119.271 119.800 0.029 0.000 2.181 465 Q HA -0.178 4.162 4.340 -0.001 0.000 0.205 465 Q C 2.098 178.117 176.000 0.032 0.000 0.980 465 Q CA 2.462 58.286 55.803 0.035 0.000 0.862 465 Q CB -0.441 28.336 28.738 0.065 0.000 0.905 465 Q HN 0.494 nan 8.270 nan 0.000 0.429 466 T N -0.324 114.264 114.554 0.056 0.000 2.901 466 T HA 0.082 4.431 4.350 -0.001 0.000 0.252 466 T C 1.873 176.613 174.700 0.067 0.000 1.035 466 T CA 0.720 62.874 62.100 0.089 0.000 1.142 466 T CB -0.367 68.619 68.868 0.196 0.000 0.869 466 T HN 0.352 nan 8.240 nan 0.000 0.442 467 A N 2.469 125.256 122.820 -0.055 0.000 1.917 467 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 467 A C 2.182 179.737 177.584 -0.049 0.000 1.182 467 A CA 2.134 54.091 52.037 -0.133 0.000 0.633 467 A CB -0.695 17.999 19.000 -0.510 0.000 0.819 467 A HN 0.775 nan 8.150 nan 0.000 0.448 468 E N -0.027 120.144 120.200 -0.048 0.000 2.347 468 E HA -0.153 4.196 4.350 -0.001 0.000 0.196 468 E C 1.470 178.055 176.600 -0.025 0.000 1.008 468 E CA 1.105 57.486 56.400 -0.031 0.000 0.852 468 E CB -0.246 29.441 29.700 -0.022 0.000 0.783 468 E HN 0.632 nan 8.360 nan 0.000 0.505 469 K N 0.568 120.958 120.400 -0.018 0.000 2.439 469 K HA -0.078 4.242 4.320 -0.001 0.000 0.197 469 K C 1.020 177.623 176.600 0.005 0.000 1.041 469 K CA 0.965 57.257 56.287 0.008 0.000 0.970 469 K CB 0.079 32.591 32.500 0.020 0.000 0.773 469 K HN 0.385 nan 8.250 nan 0.000 0.479 470 Q N -0.868 118.843 119.800 -0.148 0.000 2.458 470 Q HA 0.224 4.564 4.340 -0.001 0.000 0.332 470 Q C -0.245 175.222 176.000 -0.889 0.000 0.825 470 Q CA -0.306 55.215 55.803 -0.471 0.000 1.076 470 Q CB 0.158 28.567 28.738 -0.550 0.000 1.394 470 Q HN -0.092 nan 8.270 nan 0.000 0.393 471 N N 1.827 120.215 118.700 -0.520 0.000 2.137 471 N HA -0.169 4.570 4.740 -0.001 0.000 0.190 471 N C 1.458 176.641 175.510 -0.544 0.000 1.017 471 N CA 2.001 54.702 53.050 -0.582 0.000 0.859 471 N CB -0.283 38.107 38.487 -0.161 0.000 1.002 471 N HN 0.712 nan 8.380 nan 0.000 0.428 472 W N 1.198 122.363 121.300 -0.224 0.000 2.292 472 W HA -0.203 4.457 4.660 -0.001 0.000 0.304 472 W C 1.589 178.051 176.519 -0.096 0.000 1.228 472 W CA 0.313 57.586 57.345 -0.120 0.000 1.241 472 W CB -1.224 28.211 29.460 -0.042 0.000 1.142 472 W HN 0.045 nan 8.180 nan 0.000 0.520 473 L N 1.629 122.243 121.223 -1.014 0.000 2.201 473 L HA -0.121 4.218 4.340 -0.001 0.000 0.212 473 L C 2.519 179.112 176.870 -0.460 0.000 1.105 473 L CA 2.126 56.453 54.840 -0.856 0.000 0.775 473 L CB -1.028 40.221 42.059 -1.350 0.000 0.913 473 L HN 0.048 nan 8.230 nan 0.000 0.440 474 H N -1.574 117.161 119.070 -0.557 0.000 2.524 474 H HA -0.005 4.551 4.556 -0.001 0.000 0.282 474 H C 2.104 177.214 175.328 -0.363 0.000 1.016 474 H CA 0.669 56.298 56.048 -0.698 0.000 1.270 474 H CB 0.011 29.518 29.762 -0.425 0.000 1.394 474 H HN 0.534 nan 8.280 nan 0.000 0.568 475 S N -0.032 115.599 115.700 -0.115 0.000 2.561 475 S HA -0.110 4.359 4.470 -0.001 0.000 0.225 475 S C 1.146 175.625 174.600 -0.202 0.000 0.977 475 S CA 0.437 58.547 58.200 -0.150 0.000 0.926 475 S CB -0.276 62.825 63.200 -0.167 0.000 0.769 475 S HN 0.401 nan 8.310 nan 0.000 0.533 476 Y N 0.628 120.938 120.300 0.017 0.000 2.500 476 Y HA 0.406 4.955 4.550 -0.001 0.000 0.270 476 Y C 0.653 176.777 175.900 0.374 0.000 1.134 476 Y CA -0.914 57.301 58.100 0.193 0.000 1.293 476 Y CB -0.038 38.579 38.460 0.262 0.000 1.063 476 Y HN 0.242 nan 8.280 nan 0.000 0.534 477 F N 0.426 120.360 119.950 -0.026 0.000 2.456 477 F HA 0.213 4.739 4.527 -0.001 0.000 0.358 477 F C 0.084 175.605 175.800 -0.465 0.000 1.095 477 F CA -0.521 57.326 58.000 -0.255 0.000 1.216 477 F CB 0.477 39.052 39.000 -0.708 0.000 1.125 477 F HN 0.018 nan 8.300 nan 0.000 0.549 478 H N 1.741 120.801 119.070 -0.017 0.000 2.679 478 H HA 0.317 4.873 4.556 -0.001 0.000 0.367 478 H C -0.562 174.930 175.328 0.274 0.000 1.162 478 H CA -1.037 55.096 56.048 0.142 0.000 1.181 478 H CB 1.350 31.203 29.762 0.151 0.000 1.693 478 H HN 0.423 nan 8.280 nan 0.000 0.538 479 K N 0.991 121.664 120.400 0.455 0.000 2.336 479 K HA -0.037 4.283 4.320 -0.001 0.000 0.262 479 K C -0.165 176.530 176.600 0.158 0.000 0.992 479 K CA -0.226 56.241 56.287 0.301 0.000 0.927 479 K CB 0.954 33.537 32.500 0.138 0.000 0.956 479 K HN 0.532 nan 8.250 nan 0.000 0.495 480 W N 2.261 123.513 121.300 -0.081 0.000 2.304 480 W HA 0.131 4.790 4.660 -0.001 0.000 0.313 480 W C -0.658 175.796 176.519 -0.108 0.000 1.323 480 W CA 0.179 57.430 57.345 -0.157 0.000 1.223 480 W CB 1.061 30.394 29.460 -0.211 0.000 1.237 480 W HN 0.404 nan 8.180 nan 0.000 0.535 481 S N 4.398 119.581 115.700 -0.863 0.000 2.572 481 S HA 0.695 5.164 4.470 -0.001 0.000 0.274 481 S C -0.669 173.412 174.600 -0.865 0.000 1.150 481 S CA -0.087 57.704 58.200 -0.683 0.000 0.944 481 S CB 1.395 64.400 63.200 -0.325 0.000 1.071 481 S HN 0.773 nan 8.310 nan 0.000 0.479 482 A N 3.856 126.291 122.820 -0.640 0.000 2.958 482 A HA 0.384 4.703 4.320 -0.001 0.000 0.214 482 A C 0.884 178.310 177.584 -0.263 0.000 0.902 482 A CA -0.273 51.477 52.037 -0.478 0.000 1.136 482 A CB 0.040 18.737 19.000 -0.505 0.000 1.250 482 A HN 0.693 nan 8.150 nan 0.000 0.497 483 E N -0.109 119.960 120.200 -0.217 0.000 2.114 483 E HA -0.207 4.143 4.350 -0.001 0.000 0.199 483 E C 1.860 178.403 176.600 -0.095 0.000 1.008 483 E CA 1.920 58.229 56.400 -0.151 0.000 0.810 483 E CB -0.476 29.163 29.700 -0.102 0.000 0.739 483 E HN 0.594 nan 8.360 nan 0.000 0.456 484 T N 0.358 114.872 114.554 -0.068 0.000 2.822 484 T HA -0.142 4.208 4.350 -0.001 0.000 0.270 484 T C 1.536 176.315 174.700 0.132 0.000 1.064 484 T CA 1.871 63.988 62.100 0.028 0.000 1.131 484 T CB -0.064 68.802 68.868 -0.002 0.000 0.858 484 T HN 0.253 nan 8.240 nan 0.000 0.483 485 S N -1.397 114.308 115.700 0.008 0.000 2.846 485 S HA 0.485 4.954 4.470 -0.001 0.000 0.249 485 S C 1.300 175.815 174.600 -0.142 0.000 1.028 485 S CA 0.475 58.739 58.200 0.108 0.000 1.043 485 S CB 0.217 63.249 63.200 -0.279 0.000 0.990 485 S HN 0.848 nan 8.310 nan 0.000 0.564 486 G N 1.836 110.291 108.800 -0.575 0.000 2.198 486 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.260 486 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.260 486 G C 0.405 175.034 174.900 -0.453 0.000 1.025 486 G CA 0.388 44.837 45.100 -1.084 0.000 0.769 486 G HN 0.578 nan 8.290 nan 0.000 0.507 487 R N -0.466 119.906 120.500 -0.213 0.000 2.629 487 R HA 0.305 4.644 4.340 -0.001 0.000 0.408 487 R C 2.026 178.417 176.300 0.152 0.000 1.057 487 R CA 0.440 56.534 56.100 -0.010 0.000 1.119 487 R CB 0.223 30.575 30.300 0.088 0.000 1.403 487 R HN 0.244 nan 8.270 nan 0.000 0.576 488 S N 0.967 116.663 115.700 -0.007 0.000 2.400 488 S HA -0.129 4.340 4.470 -0.001 0.000 0.232 488 S C 1.053 175.765 174.600 0.187 0.000 1.025 488 S CA 1.406 59.617 58.200 0.017 0.000 0.993 488 S CB -0.102 63.034 63.200 -0.106 0.000 0.808 488 S HN 0.475 nan 8.310 nan 0.000 0.478 489 N N 0.645 119.388 118.700 0.073 0.000 2.280 489 N HA 0.292 5.031 4.740 -0.001 0.000 0.192 489 N C -0.088 175.408 175.510 -0.023 0.000 1.109 489 N CA 0.052 53.109 53.050 0.013 0.000 0.855 489 N CB 0.380 38.845 38.487 -0.037 0.000 0.974 489 N HN 0.225 nan 8.380 nan 0.000 0.482 490 A N 1.338 124.171 122.820 0.022 0.000 2.478 490 A HA 0.313 4.633 4.320 -0.001 0.000 0.327 490 A C 0.114 177.571 177.584 -0.212 0.000 1.431 490 A CA -0.511 51.485 52.037 -0.069 0.000 1.014 490 A CB -0.026 18.959 19.000 -0.025 0.000 1.143 490 A HN 0.051 nan 8.150 nan 0.000 0.532 491 M N 3.995 123.397 119.600 -0.330 0.000 2.251 491 M HA 0.128 4.607 4.480 -0.001 0.000 0.343 491 M C -2.172 173.721 176.300 -0.678 0.000 1.245 491 M CA -2.060 52.894 55.300 -0.576 0.000 1.061 491 M CB -0.276 32.040 32.600 -0.473 0.000 1.723 491 M HN 0.383 nan 8.290 nan 0.000 0.449 492 P HA 0.089 nan 4.420 nan 0.000 0.281 492 P C -0.144 176.890 177.300 -0.442 0.000 1.252 492 P CA 0.242 62.785 63.100 -0.928 0.000 0.778 492 P CB 0.660 31.458 31.700 -1.502 0.000 0.895 493 H N 3.056 121.922 119.070 -0.340 0.000 2.986 493 H HA 0.302 4.857 4.556 -0.001 0.000 0.267 493 H C 0.606 175.873 175.328 -0.102 0.000 1.072 493 H CA -0.489 55.441 56.048 -0.197 0.000 1.202 493 H CB 0.697 30.354 29.762 -0.174 0.000 1.535 493 H HN 0.353 nan 8.280 nan 0.000 0.522 494 I N 2.286 122.814 120.570 -0.069 0.000 2.938 494 I HA -0.001 4.168 4.170 -0.001 0.000 0.285 494 I C -0.696 175.434 176.117 0.021 0.000 1.182 494 I CA 0.247 61.573 61.300 0.043 0.000 1.388 494 I CB 0.381 38.483 38.000 0.171 0.000 1.390 494 I HN 0.077 nan 8.210 nan 0.000 0.600 495 K N 4.405 124.879 120.400 0.123 0.000 2.443 495 K HA 0.523 4.842 4.320 -0.001 0.000 0.252 495 K C -1.105 175.597 176.600 0.170 0.000 0.933 495 K CA -0.616 55.748 56.287 0.127 0.000 0.792 495 K CB 2.148 34.788 32.500 0.232 0.000 1.185 495 K HN 0.659 nan 8.250 nan 0.000 0.425 496 T N -1.170 113.355 114.554 -0.049 0.000 2.900 496 T HA 0.680 5.029 4.350 -0.001 0.000 0.303 496 T C -1.295 173.147 174.700 -0.431 0.000 1.142 496 T CA -0.873 61.166 62.100 -0.103 0.000 1.007 496 T CB 0.697 69.530 68.868 -0.059 0.000 1.156 496 T HN 0.386 nan 8.240 nan 0.000 0.490 497 Y N 1.182 121.452 120.300 -0.049 0.000 2.504 497 Y HA 0.745 5.294 4.550 -0.001 0.000 0.344 497 Y C -0.035 175.716 175.900 -0.248 0.000 1.023 497 Y CA -1.195 56.936 58.100 0.052 0.000 1.020 497 Y CB 2.431 41.083 38.460 0.319 0.000 1.282 497 Y HN 1.089 nan 8.280 nan 0.000 0.454 498 M N 0.979 120.371 119.600 -0.347 0.000 2.773 498 M HA 0.737 5.216 4.480 -0.001 0.000 0.270 498 M C -1.842 173.913 176.300 -0.908 0.000 1.238 498 M CA -1.014 53.794 55.300 -0.820 0.000 0.832 498 M CB 2.754 35.150 32.600 -0.339 0.000 1.672 498 M HN 0.504 nan 8.290 nan 0.000 0.480 499 R N 1.716 121.560 120.500 -1.093 0.000 2.402 499 R HA 0.593 4.932 4.340 -0.001 0.000 0.290 499 R C -2.862 173.309 176.300 -0.216 0.000 1.321 499 R CA -1.385 54.351 56.100 -0.606 0.000 1.283 499 R CB 0.856 30.720 30.300 -0.728 0.000 1.111 499 R HN 0.406 nan 8.270 nan 0.000 0.578 500 P HA 0.117 nan 4.420 nan 0.000 0.274 500 P C -0.514 176.462 177.300 -0.540 0.000 1.237 500 P CA -0.289 62.639 63.100 -0.285 0.000 0.793 500 P CB 1.069 32.580 31.700 -0.317 0.000 0.977 501 S N 1.246 116.338 115.700 -1.014 0.000 2.617 501 S HA 0.216 4.685 4.470 -0.001 0.000 0.259 501 S C -1.676 172.183 174.600 -1.236 0.000 1.301 501 S CA -0.825 56.241 58.200 -1.889 0.000 0.984 501 S CB -0.688 61.501 63.200 -1.686 0.000 0.954 501 S HN 0.255 nan 8.310 nan 0.000 0.572 502 P HA -0.098 nan 4.420 nan 0.000 0.218 502 P C 0.600 177.570 177.300 -0.549 0.000 1.148 502 P CA 1.501 64.212 63.100 -0.648 0.000 0.822 502 P CB -0.186 31.287 31.700 -0.377 0.000 0.784 503 D N -2.195 117.949 120.400 -0.427 0.000 2.342 503 D HA -0.014 4.625 4.640 -0.001 0.000 0.221 503 D C 0.197 176.478 176.300 -0.032 0.000 1.101 503 D CA -0.707 53.202 54.000 -0.150 0.000 0.837 503 D CB -1.153 39.585 40.800 -0.103 0.000 0.938 503 D HN 0.117 nan 8.370 nan 0.000 0.508 504 F N 0.148 119.935 119.950 -0.273 0.000 3.006 504 F HA -0.306 4.220 4.527 -0.001 0.000 0.289 504 F C 1.692 177.372 175.800 -0.199 0.000 0.772 504 F CA 0.854 58.706 58.000 -0.248 0.000 1.162 504 F CB -2.400 36.470 39.000 -0.218 0.000 1.382 504 F HN 0.218 nan 8.300 nan 0.000 0.406 505 S N -0.891 114.751 115.700 -0.097 0.000 2.501 505 S HA 0.117 4.587 4.470 -0.001 0.000 0.220 505 S C 0.587 175.142 174.600 -0.074 0.000 0.997 505 S CA 0.569 58.728 58.200 -0.067 0.000 0.919 505 S CB 0.328 63.487 63.200 -0.069 0.000 0.778 505 S HN 0.624 nan 8.310 nan 0.000 0.523 506 K N 0.618 120.933 120.400 -0.142 0.000 2.522 506 K HA 0.729 5.048 4.320 -0.001 0.000 0.275 506 K C -1.250 175.300 176.600 -0.083 0.000 1.006 506 K CA -1.278 54.969 56.287 -0.067 0.000 0.890 506 K CB 1.456 33.946 32.500 -0.017 0.000 1.475 506 K HN 0.293 nan 8.250 nan 0.000 0.441 507 I N -2.964 117.636 120.570 0.050 0.000 2.769 507 I HA 0.578 4.747 4.170 -0.001 0.000 0.298 507 I C 0.116 176.302 176.117 0.115 0.000 1.128 507 I CA -1.101 60.234 61.300 0.057 0.000 1.031 507 I CB 2.408 40.396 38.000 -0.020 0.000 1.235 507 I HN 0.790 nan 8.210 nan 0.000 0.423 508 A N 4.592 127.480 122.820 0.113 0.000 2.169 508 A HA 0.304 4.624 4.320 -0.001 0.000 0.212 508 A C 0.221 177.873 177.584 0.114 0.000 1.153 508 A CA 0.539 52.601 52.037 0.042 0.000 0.756 508 A CB -0.039 18.954 19.000 -0.012 0.000 0.813 508 A HN 0.928 nan 8.150 nan 0.000 0.471 509 W N -4.615 116.696 121.300 0.017 0.000 3.002 509 W HA 0.533 5.192 4.660 -0.001 0.000 0.346 509 W C -2.442 174.166 176.519 0.148 0.000 1.158 509 W CA -1.638 55.755 57.345 0.080 0.000 1.150 509 W CB -0.016 29.470 29.460 0.043 0.000 1.446 509 W HN 0.020 nan 8.180 nan 0.000 0.564 510 F N 2.619 122.781 119.950 0.354 0.000 2.608 510 F HA 0.697 5.223 4.527 -0.001 0.000 0.309 510 F C -1.887 174.188 175.800 0.459 0.000 1.103 510 F CA -1.016 57.028 58.000 0.073 0.000 0.954 510 F CB 1.874 40.407 39.000 -0.779 0.000 1.267 510 F HN 0.343 nan 8.300 nan 0.000 0.444 511 L N 7.272 128.538 121.223 0.073 0.000 2.381 511 L HA 0.779 5.118 4.340 -0.001 0.000 0.274 511 L C -1.959 175.002 176.870 0.153 0.000 0.988 511 L CA -0.772 54.244 54.840 0.293 0.000 0.824 511 L CB 1.643 43.973 42.059 0.452 0.000 1.263 511 L HN 0.501 nan 8.230 nan 0.000 0.410 512 V N 5.259 125.410 119.914 0.394 0.000 2.459 512 V HA 0.873 4.992 4.120 -0.001 0.000 0.295 512 V C -0.431 175.884 176.094 0.369 0.000 1.029 512 V CA 0.432 63.004 62.300 0.453 0.000 0.874 512 V CB 1.766 34.042 31.823 0.754 0.000 0.985 512 V HN 1.053 nan 8.190 nan 0.000 0.438 513 T N 2.510 117.266 114.554 0.337 0.000 2.769 513 T HA 0.312 4.661 4.350 -0.001 0.000 0.306 513 T C 0.774 175.581 174.700 0.179 0.000 1.400 513 T CA 0.206 62.441 62.100 0.226 0.000 1.007 513 T CB 1.723 70.713 68.868 0.203 0.000 1.392 513 T HN 0.958 nan 8.240 nan 0.000 0.500 514 S N 0.846 116.594 115.700 0.081 0.000 2.527 514 S HA 0.370 4.839 4.470 -0.001 0.000 0.222 514 S C 1.034 175.734 174.600 0.167 0.000 0.985 514 S CA 0.233 58.477 58.200 0.074 0.000 0.921 514 S CB -0.236 62.945 63.200 -0.032 0.000 0.772 514 S HN 1.024 nan 8.310 nan 0.000 0.529 515 A N 2.786 125.631 122.820 0.041 0.000 2.396 515 A HA 0.410 4.729 4.320 -0.001 0.000 0.279 515 A C 0.447 178.115 177.584 0.139 0.000 1.165 515 A CA -0.630 51.322 52.037 -0.141 0.000 0.824 515 A CB -0.003 18.526 19.000 -0.786 0.000 1.100 515 A HN 0.420 nan 8.150 nan 0.000 0.516 516 N N 0.776 119.505 118.700 0.049 0.000 2.366 516 N HA 0.150 4.889 4.740 -0.001 0.000 0.277 516 N C -0.351 175.266 175.510 0.179 0.000 1.275 516 N CA -0.494 52.646 53.050 0.150 0.000 0.964 516 N CB 0.400 38.868 38.487 -0.033 0.000 1.167 516 N HN 0.529 nan 8.380 nan 0.000 0.568 517 L N 1.369 122.505 121.223 -0.144 0.000 2.384 517 L HA 0.127 4.466 4.340 -0.001 0.000 0.258 517 L C -0.279 176.395 176.870 -0.327 0.000 1.266 517 L CA 0.260 54.886 54.840 -0.356 0.000 1.162 517 L CB -1.411 39.934 42.059 -1.190 0.000 1.375 517 L HN 0.514 nan 8.230 nan 0.000 0.420 518 S N 0.761 116.368 115.700 -0.155 0.000 2.556 518 S HA 0.483 4.953 4.470 -0.001 0.000 0.271 518 S C 0.620 174.997 174.600 -0.372 0.000 1.135 518 S CA -0.946 57.050 58.200 -0.340 0.000 0.858 518 S CB 1.550 64.593 63.200 -0.262 0.000 1.114 518 S HN 0.375 nan 8.310 nan 0.000 0.468 519 K N 0.981 120.958 120.400 -0.704 0.000 2.148 519 K HA 0.036 4.356 4.320 -0.001 0.000 0.204 519 K C 2.306 178.825 176.600 -0.135 0.000 1.050 519 K CA 1.344 57.294 56.287 -0.562 0.000 0.942 519 K CB -0.550 31.508 32.500 -0.737 0.000 0.724 519 K HN 0.711 nan 8.250 nan 0.000 0.446 520 A N 1.566 124.287 122.820 -0.165 0.000 1.892 520 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 520 A C 2.370 179.917 177.584 -0.060 0.000 1.188 520 A CA 2.169 54.153 52.037 -0.089 0.000 0.631 520 A CB -0.786 18.155 19.000 -0.099 0.000 0.822 520 A HN 0.348 nan 8.150 nan 0.000 0.447 521 A N -2.400 120.365 122.820 -0.093 0.000 1.898 521 A HA -0.003 4.316 4.320 -0.001 0.000 0.214 521 A C 1.928 179.447 177.584 -0.109 0.000 1.183 521 A CA 1.120 53.056 52.037 -0.169 0.000 0.622 521 A CB -0.637 18.175 19.000 -0.313 0.000 0.824 521 A HN 0.726 nan 8.150 nan 0.000 0.444 522 W N -0.932 120.468 121.300 0.167 0.000 2.812 522 W HA 0.399 5.059 4.660 -0.001 0.000 0.263 522 W C 1.088 177.884 176.519 0.462 0.000 1.284 522 W CA 1.050 58.610 57.345 0.359 0.000 1.430 522 W CB 0.351 30.154 29.460 0.572 0.000 1.088 522 W HN 0.636 nan 8.180 nan 0.000 0.623 523 G N 0.720 109.869 108.800 0.581 0.000 2.712 523 G HA2 0.274 4.233 3.960 -0.001 0.000 0.686 523 G HA3 0.274 4.233 3.960 -0.001 0.000 0.686 523 G C -1.142 174.169 174.900 0.686 0.000 1.181 523 G CA -0.775 44.618 45.100 0.489 0.000 0.762 523 G HN 0.503 nan 8.290 nan 0.000 0.641 524 A N 1.945 125.031 122.820 0.444 0.000 2.371 524 A HA 0.841 5.161 4.320 -0.001 0.000 0.311 524 A C 0.271 178.052 177.584 0.328 0.000 1.068 524 A CA -0.676 51.662 52.037 0.502 0.000 0.744 524 A CB 1.211 20.365 19.000 0.257 0.000 1.239 524 A HN 1.408 nan 8.150 nan 0.000 0.435 525 L N 1.924 123.359 121.223 0.353 0.000 2.490 525 L HA 0.228 4.568 4.340 -0.001 0.000 0.274 525 L C 0.637 177.583 176.870 0.127 0.000 1.201 525 L CA 0.595 55.552 54.840 0.196 0.000 0.869 525 L CB 0.377 42.566 42.059 0.216 0.000 1.123 525 L HN 0.825 nan 8.230 nan 0.000 0.484 526 E N 2.230 122.468 120.200 0.064 0.000 2.431 526 E HA 0.318 4.667 4.350 -0.001 0.000 0.268 526 E C -0.836 175.773 176.600 0.016 0.000 0.953 526 E CA -0.993 55.428 56.400 0.037 0.000 0.810 526 E CB 1.540 31.249 29.700 0.016 0.000 1.369 526 E HN 0.295 nan 8.360 nan 0.000 0.440 527 K N 1.956 122.360 120.400 0.007 0.000 3.451 527 K HA -0.300 4.020 4.320 -0.001 0.000 0.273 527 K C -0.547 176.056 176.600 0.004 0.000 0.944 527 K CA 0.917 57.204 56.287 -0.000 0.000 0.734 527 K CB -1.660 30.833 32.500 -0.012 0.000 1.437 527 K HN 0.872 nan 8.250 nan 0.000 0.454 528 N N -0.541 118.167 118.700 0.013 0.000 2.725 528 N HA -0.254 4.485 4.740 -0.001 0.000 0.251 528 N C 0.618 176.140 175.510 0.021 0.000 1.031 528 N CA 0.861 53.921 53.050 0.017 0.000 0.720 528 N CB -0.847 37.646 38.487 0.010 0.000 0.930 528 N HN 0.916 nan 8.380 nan 0.000 0.543 529 G N -1.438 107.380 108.800 0.030 0.000 2.162 529 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.260 529 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.260 529 G C 0.703 175.600 174.900 -0.005 0.000 0.976 529 G CA 1.344 46.467 45.100 0.038 0.000 0.655 529 G HN 0.860 nan 8.290 nan 0.000 0.533 530 T N -3.414 111.125 114.554 -0.024 0.000 3.037 530 T HA 0.444 4.793 4.350 -0.001 0.000 0.251 530 T C 0.764 175.414 174.700 -0.084 0.000 1.079 530 T CA 1.150 63.219 62.100 -0.052 0.000 1.067 530 T CB 0.613 69.463 68.868 -0.029 0.000 0.948 530 T HN 0.586 nan 8.240 nan 0.000 0.496 531 Q N 0.447 120.206 119.800 -0.069 0.000 2.337 531 Q HA 0.616 4.955 4.340 -0.001 0.000 0.270 531 Q C -2.054 173.916 176.000 -0.050 0.000 1.043 531 Q CA -1.097 54.670 55.803 -0.060 0.000 0.794 531 Q CB 1.891 30.604 28.738 -0.042 0.000 1.281 531 Q HN 0.302 nan 8.270 nan 0.000 0.446 532 L N 4.502 125.708 121.223 -0.029 0.000 2.287 532 L HA 0.488 4.827 4.340 -0.001 0.000 0.287 532 L C -1.133 175.811 176.870 0.124 0.000 1.022 532 L CA -0.171 54.695 54.840 0.043 0.000 0.814 532 L CB 1.491 43.543 42.059 -0.011 0.000 1.217 532 L HN 0.724 nan 8.230 nan 0.000 0.420 533 M N 6.644 126.305 119.600 0.102 0.000 2.180 533 M HA 0.486 4.966 4.480 -0.001 0.000 0.350 533 M C -1.413 174.948 176.300 0.102 0.000 1.125 533 M CA -0.291 55.036 55.300 0.044 0.000 1.031 533 M CB 1.036 33.636 32.600 -0.000 0.000 1.623 533 M HN 0.574 nan 8.290 nan 0.000 0.451 534 I N 4.716 125.331 120.570 0.075 0.000 2.545 534 I HA 0.371 4.540 4.170 -0.001 0.000 0.292 534 I C 0.736 176.837 176.117 -0.027 0.000 1.040 534 I CA -0.488 60.858 61.300 0.078 0.000 1.068 534 I CB 2.421 40.515 38.000 0.157 0.000 1.251 534 I HN 0.736 nan 8.210 nan 0.000 0.424 535 R N 1.656 122.134 120.500 -0.036 0.000 2.206 535 R HA 0.262 4.601 4.340 -0.001 0.000 0.198 535 R C 0.171 176.417 176.300 -0.089 0.000 0.986 535 R CA 0.294 56.363 56.100 -0.052 0.000 1.029 535 R CB 0.505 30.802 30.300 -0.005 0.000 0.966 535 R HN 0.526 nan 8.270 nan 0.000 0.487 536 S N -0.747 114.886 115.700 -0.112 0.000 2.677 536 S HA 0.445 4.914 4.470 -0.001 0.000 0.304 536 S C -1.237 173.251 174.600 -0.187 0.000 1.108 536 S CA -0.668 57.477 58.200 -0.093 0.000 0.944 536 S CB 1.119 64.283 63.200 -0.060 0.000 1.127 536 S HN 0.014 nan 8.310 nan 0.000 0.511 537 Y N 1.480 121.729 120.300 -0.084 0.000 2.326 537 Y HA 0.505 5.054 4.550 -0.001 0.000 0.337 537 Y C 0.812 176.678 175.900 -0.058 0.000 1.023 537 Y CA -0.265 57.788 58.100 -0.080 0.000 1.143 537 Y CB 0.785 39.174 38.460 -0.118 0.000 1.183 537 Y HN 0.444 nan 8.280 nan 0.000 0.485 538 E N 2.668 122.932 120.200 0.108 0.000 2.429 538 E HA 0.636 4.985 4.350 -0.001 0.000 0.276 538 E C -1.801 174.771 176.600 -0.046 0.000 0.953 538 E CA -1.050 55.350 56.400 0.001 0.000 0.787 538 E CB 3.257 32.876 29.700 -0.135 0.000 1.307 538 E HN 0.414 nan 8.360 nan 0.000 0.458 539 L N -0.026 121.129 121.223 -0.113 0.000 2.549 539 L HA 0.711 5.051 4.340 -0.001 0.000 0.259 539 L C -0.733 176.086 176.870 -0.085 0.000 0.934 539 L CA 0.009 54.734 54.840 -0.190 0.000 0.865 539 L CB 2.064 43.918 42.059 -0.342 0.000 1.352 539 L HN 0.680 nan 8.230 nan 0.000 0.410 540 G N 1.835 110.598 108.800 -0.062 0.000 2.687 540 G HA2 0.681 4.640 3.960 -0.001 0.000 0.291 540 G HA3 0.681 4.640 3.960 -0.001 0.000 0.291 540 G C -1.764 173.124 174.900 -0.020 0.000 1.420 540 G CA -0.031 45.087 45.100 0.029 0.000 0.796 540 G HN 1.107 nan 8.290 nan 0.000 0.485 541 V N -1.879 118.016 119.914 -0.031 0.000 2.588 541 V HA 0.834 4.954 4.120 -0.001 0.000 0.304 541 V C -0.968 174.964 176.094 -0.271 0.000 1.042 541 V CA -1.104 61.039 62.300 -0.262 0.000 0.877 541 V CB 1.392 32.805 31.823 -0.684 0.000 0.996 541 V HN 0.862 nan 8.190 nan 0.000 0.425 542 L N 5.326 126.420 121.223 -0.216 0.000 2.282 542 L HA 0.710 5.049 4.340 -0.001 0.000 0.288 542 L C -0.911 175.919 176.870 -0.066 0.000 1.033 542 L CA -0.123 54.694 54.840 -0.038 0.000 0.807 542 L CB 0.954 43.017 42.059 0.008 0.000 1.209 542 L HN 0.644 nan 8.230 nan 0.000 0.423 543 F N 6.217 126.378 119.950 0.352 0.000 2.371 543 F HA 0.467 4.993 4.527 -0.001 0.000 0.363 543 F C -0.156 175.988 175.800 0.573 0.000 1.122 543 F CA -0.384 57.904 58.000 0.480 0.000 1.129 543 F CB 0.726 39.993 39.000 0.445 0.000 1.173 543 F HN 0.215 nan 8.300 nan 0.000 0.489 544 L N 6.031 127.645 121.223 0.651 0.000 2.313 544 L HA 0.353 4.693 4.340 -0.001 0.000 0.283 544 L C -1.672 175.377 176.870 0.298 0.000 1.013 544 L CA -1.914 53.155 54.840 0.381 0.000 0.816 544 L CB 2.299 44.519 42.059 0.268 0.000 1.236 544 L HN 0.304 nan 8.230 nan 0.000 0.419 545 P HA -0.214 nan 4.420 nan 0.000 0.216 545 P C 1.618 178.952 177.300 0.058 0.000 1.150 545 P CA 1.412 64.304 63.100 -0.348 0.000 0.843 545 P CB 0.237 31.605 31.700 -0.554 0.000 0.787 546 S N -0.403 115.342 115.700 0.074 0.000 2.400 546 S HA -0.177 4.292 4.470 -0.001 0.000 0.232 546 S C 2.048 176.744 174.600 0.161 0.000 1.025 546 S CA 1.292 59.560 58.200 0.114 0.000 0.993 546 S CB -1.465 61.810 63.200 0.126 0.000 0.808 546 S HN 0.149 nan 8.310 nan 0.000 0.478 547 A N 1.098 124.056 122.820 0.229 0.000 2.121 547 A HA 0.345 4.664 4.320 -0.001 0.000 0.218 547 A C 1.875 179.559 177.584 0.167 0.000 1.154 547 A CA 0.792 52.941 52.037 0.186 0.000 0.679 547 A CB -0.506 18.612 19.000 0.197 0.000 0.795 547 A HN 0.614 nan 8.150 nan 0.000 0.458 548 L N -1.621 119.737 121.223 0.225 0.000 2.910 548 L HA 0.316 4.655 4.340 -0.001 0.000 0.252 548 L C 1.367 178.322 176.870 0.141 0.000 1.195 548 L CA 0.293 55.242 54.840 0.183 0.000 1.003 548 L CB -0.117 42.095 42.059 0.254 0.000 1.328 548 L HN 0.449 nan 8.230 nan 0.000 0.540 549 G N 1.028 109.900 108.800 0.120 0.000 2.168 549 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.257 549 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.257 549 G C 0.123 175.073 174.900 0.084 0.000 0.997 549 G CA 0.385 45.537 45.100 0.087 0.000 0.708 549 G HN 0.292 nan 8.290 nan 0.000 0.520 550 L N -0.963 120.322 121.223 0.103 0.000 2.376 550 L HA 0.581 4.920 4.340 -0.001 0.000 0.267 550 L C 1.007 177.882 176.870 0.009 0.000 1.035 550 L CA -1.044 53.842 54.840 0.078 0.000 0.800 550 L CB 0.741 42.889 42.059 0.148 0.000 1.290 550 L HN -0.105 nan 8.230 nan 0.000 0.462 551 D N -0.904 119.491 120.400 -0.008 0.000 2.379 551 D HA 0.063 4.702 4.640 -0.001 0.000 0.218 551 D C 0.298 176.543 176.300 -0.092 0.000 1.006 551 D CA 0.673 54.648 54.000 -0.042 0.000 0.893 551 D CB 0.826 41.619 40.800 -0.012 0.000 1.019 551 D HN 0.547 nan 8.370 nan 0.000 0.503 552 S N -1.036 114.613 115.700 -0.084 0.000 2.625 552 S HA 0.570 5.039 4.470 -0.001 0.000 0.271 552 S C -1.111 173.447 174.600 -0.070 0.000 1.161 552 S CA -0.937 57.195 58.200 -0.112 0.000 0.820 552 S CB 1.170 64.426 63.200 0.093 0.000 1.137 552 S HN -0.051 nan 8.310 nan 0.000 0.470 553 F N 1.226 121.256 119.950 0.134 0.000 2.450 553 F HA 0.564 5.090 4.527 -0.001 0.000 0.332 553 F C 0.571 176.410 175.800 0.065 0.000 1.093 553 F CA -1.044 57.029 58.000 0.122 0.000 1.003 553 F CB 1.713 40.768 39.000 0.091 0.000 1.151 553 F HN 0.678 nan 8.300 nan 0.000 0.474 554 K N 2.000 122.557 120.400 0.261 0.000 2.270 554 K HA 0.377 4.696 4.320 -0.001 0.000 0.276 554 K C -0.951 175.696 176.600 0.079 0.000 1.023 554 K CA -0.437 55.924 56.287 0.123 0.000 0.955 554 K CB 1.048 33.599 32.500 0.084 0.000 0.975 554 K HN 0.477 nan 8.250 nan 0.000 0.471 555 V N 5.154 125.082 119.914 0.024 0.000 2.508 555 V HA 0.041 4.160 4.120 -0.001 0.000 0.281 555 V C 0.436 176.498 176.094 -0.054 0.000 1.041 555 V CA -0.249 62.038 62.300 -0.022 0.000 1.016 555 V CB 0.865 32.671 31.823 -0.029 0.000 0.984 555 V HN 0.747 nan 8.190 nan 0.000 0.478 556 K N 4.158 124.492 120.400 -0.110 0.000 2.383 556 K HA 0.266 4.585 4.320 -0.001 0.000 0.286 556 K C 1.133 177.673 176.600 -0.100 0.000 1.051 556 K CA 0.439 56.647 56.287 -0.132 0.000 0.974 556 K CB 1.131 33.486 32.500 -0.242 0.000 0.968 556 K HN 0.852 nan 8.250 nan 0.000 0.475 557 Q N 2.867 122.627 119.800 -0.066 0.000 2.269 557 Q HA -0.011 4.328 4.340 -0.001 0.000 0.201 557 Q C 0.866 176.853 176.000 -0.021 0.000 0.946 557 Q CA 1.744 57.522 55.803 -0.042 0.000 0.877 557 Q CB -0.248 28.472 28.738 -0.030 0.000 0.963 557 Q HN 0.670 nan 8.270 nan 0.000 0.472 558 K N -0.149 120.241 120.400 -0.016 0.000 2.559 558 K HA 0.614 4.933 4.320 -0.001 0.000 0.249 558 K C 0.097 176.708 176.600 0.018 0.000 0.958 558 K CA -0.374 55.938 56.287 0.041 0.000 0.901 558 K CB 0.073 32.609 32.500 0.061 0.000 1.124 558 K HN 0.378 nan 8.250 nan 0.000 0.437 559 F N 1.594 121.474 119.950 -0.116 0.000 2.154 559 F HA 0.012 4.538 4.527 -0.001 0.000 0.301 559 F C 0.201 175.735 175.800 -0.443 0.000 1.087 559 F CA 1.678 59.487 58.000 -0.318 0.000 1.274 559 F CB -0.055 38.711 39.000 -0.390 0.000 1.009 559 F HN 0.557 nan 8.300 nan 0.000 0.485 570 F N 6.278 125.954 119.950 -0.458 0.000 2.438 570 F HA 0.530 5.056 4.527 -0.001 0.000 0.356 570 F C -1.789 173.582 175.800 -0.716 0.000 1.099 570 F CA -2.091 55.313 58.000 -0.994 0.000 1.185 570 F CB 1.509 39.806 39.000 -1.171 0.000 1.115 570 F HN 0.375 nan 8.300 nan 0.000 0.526 571 P HA 0.035 nan 4.420 nan 0.000 0.244 571 P C -0.595 176.454 177.300 -0.419 0.000 1.769 571 P CA 0.097 62.717 63.100 -0.800 0.000 1.102 571 P CB 0.189 31.216 31.700 -1.122 0.000 1.937 572 V N 6.524 126.298 119.914 -0.233 0.000 2.493 572 V HA -0.002 4.117 4.120 -0.001 0.000 0.292 572 V C -0.712 175.323 176.094 -0.099 0.000 1.016 572 V CA -0.513 61.644 62.300 -0.238 0.000 1.097 572 V CB 0.448 32.119 31.823 -0.253 0.000 0.947 572 V HN 0.377 nan 8.190 nan 0.000 0.479 573 P HA 0.014 nan 4.420 nan 0.000 0.236 573 P C -0.263 176.933 177.300 -0.173 0.000 1.177 573 P CA 0.868 63.870 63.100 -0.163 0.000 0.773 573 P CB 0.078 31.803 31.700 0.043 0.000 0.878 574 Y N -2.305 117.939 120.300 -0.092 0.000 2.662 574 Y HA 0.661 5.210 4.550 -0.001 0.000 0.335 574 Y C -0.047 175.699 175.900 -0.256 0.000 1.066 574 Y CA -1.877 56.025 58.100 -0.330 0.000 1.116 574 Y CB -0.000 38.112 38.460 -0.580 0.000 1.308 574 Y HN -0.370 nan 8.280 nan 0.000 0.502 575 D N 1.226 121.562 120.400 -0.106 0.000 2.339 575 D HA 0.454 5.093 4.640 -0.001 0.000 0.245 575 D C -0.689 175.537 176.300 -0.123 0.000 1.115 575 D CA 0.115 54.035 54.000 -0.134 0.000 0.917 575 D CB 1.533 42.228 40.800 -0.175 0.000 1.192 575 D HN 0.497 nan 8.370 nan 0.000 0.428 576 L N 1.551 122.659 121.223 -0.192 0.000 2.388 576 L HA 0.414 4.753 4.340 -0.001 0.000 0.264 576 L C -2.135 174.504 176.870 -0.384 0.000 0.998 576 L CA -1.736 52.887 54.840 -0.361 0.000 0.817 576 L CB 2.029 43.916 42.059 -0.287 0.000 1.338 576 L HN 0.222 nan 8.230 nan 0.000 0.414 577 P HA 0.381 nan 4.420 nan 0.000 0.276 577 P C -2.756 174.179 177.300 -0.609 0.000 1.252 577 P CA -1.511 60.896 63.100 -1.157 0.000 0.802 577 P CB -0.201 30.797 31.700 -1.169 0.000 1.035 578 P HA 0.217 nan 4.420 nan 0.000 0.275 578 P C -0.366 176.990 177.300 0.093 0.000 1.228 578 P CA 0.004 62.974 63.100 -0.217 0.000 0.786 578 P CB 0.533 32.076 31.700 -0.262 0.000 0.927 579 E N 2.003 122.302 120.200 0.166 0.000 2.146 579 E HA 0.227 4.576 4.350 -0.001 0.000 0.282 579 E C -0.519 176.249 176.600 0.280 0.000 0.989 579 E CA -0.937 55.592 56.400 0.214 0.000 0.799 579 E CB 0.610 30.357 29.700 0.078 0.000 1.088 579 E HN 0.284 nan 8.360 nan 0.000 0.397 580 L N 5.106 126.422 121.223 0.156 0.000 2.483 580 L HA 0.012 4.351 4.340 -0.001 0.000 0.276 580 L C -0.503 176.416 176.870 0.081 0.000 1.213 580 L CA 0.153 54.862 54.840 -0.217 0.000 0.843 580 L CB 0.118 42.056 42.059 -0.202 0.000 1.107 580 L HN 0.475 nan 8.230 nan 0.000 0.487 581 Y N 2.654 122.896 120.300 -0.097 0.000 2.757 581 Y HA 0.218 4.768 4.550 -0.001 0.000 0.344 581 Y C 1.119 177.016 175.900 -0.005 0.000 1.263 581 Y CA 0.051 58.153 58.100 0.002 0.000 1.493 581 Y CB -0.129 38.365 38.460 0.057 0.000 1.342 581 Y HN 0.734 nan 8.280 nan 0.000 0.627 582 G N 0.861 109.737 108.800 0.127 0.000 2.651 582 G HA2 0.216 4.175 3.960 -0.001 0.000 0.260 582 G HA3 0.216 4.175 3.960 -0.001 0.000 0.260 582 G C 0.786 175.736 174.900 0.084 0.000 1.216 582 G CA -0.150 44.993 45.100 0.071 0.000 0.913 582 G HN 0.661 nan 8.290 nan 0.000 0.535 583 S N 0.063 115.797 115.700 0.057 0.000 2.400 583 S HA -0.135 4.334 4.470 -0.001 0.000 0.232 583 S C 2.070 176.704 174.600 0.056 0.000 1.025 583 S CA 1.599 59.832 58.200 0.055 0.000 0.993 583 S CB -0.095 63.128 63.200 0.038 0.000 0.808 583 S HN 0.769 nan 8.310 nan 0.000 0.478 584 K N 0.946 121.371 120.400 0.042 0.000 2.374 584 K HA 0.166 4.485 4.320 -0.001 0.000 0.196 584 K C -0.804 175.810 176.600 0.024 0.000 1.023 584 K CA 0.043 56.352 56.287 0.036 0.000 1.103 584 K CB 0.083 32.599 32.500 0.027 0.000 0.848 584 K HN 0.119 nan 8.250 nan 0.000 0.528 585 D N 2.306 122.712 120.400 0.010 0.000 2.341 585 D HA 0.206 4.845 4.640 -0.001 0.000 0.245 585 D C -0.391 175.907 176.300 -0.003 0.000 1.106 585 D CA 0.095 54.041 54.000 -0.090 0.000 0.905 585 D CB 1.116 41.755 40.800 -0.269 0.000 1.202 585 D HN 0.077 nan 8.370 nan 0.000 0.426 586 R N 1.204 121.671 120.500 -0.056 0.000 2.795 586 R HA 0.413 4.752 4.340 -0.001 0.000 0.275 586 R C -2.431 173.962 176.300 0.154 0.000 0.981 586 R CA -1.665 54.495 56.100 0.101 0.000 0.917 586 R CB 2.333 32.691 30.300 0.096 0.000 1.202 586 R HN 0.234 nan 8.270 nan 0.000 0.469 587 P HA -0.103 nan 4.420 nan 0.000 0.271 587 P C -0.562 177.015 177.300 0.461 0.000 1.216 587 P CA -0.167 63.326 63.100 0.655 0.000 0.776 587 P CB 0.610 32.636 31.700 0.543 0.000 0.881 588 W N 5.687 127.219 121.300 0.386 0.000 2.417 588 W HA 0.151 4.810 4.660 -0.001 0.000 0.332 588 W C -1.405 175.369 176.519 0.425 0.000 1.413 588 W CA 0.311 57.792 57.345 0.227 0.000 1.299 588 W CB -0.005 29.456 29.460 0.002 0.000 1.304 588 W HN 0.266 nan 8.180 nan 0.000 0.565 589 I N 9.582 129.832 120.570 -0.533 0.000 2.447 589 I HA 0.073 4.243 4.170 -0.001 0.000 0.287 589 I C 0.692 176.550 176.117 -0.433 0.000 1.023 589 I CA -0.784 60.335 61.300 -0.301 0.000 1.083 589 I CB 1.279 39.167 38.000 -0.187 0.000 1.245 589 I HN 0.592 nan 8.210 nan 0.000 0.434 590 W N 6.436 127.597 121.300 -0.232 0.000 2.658 590 W HA 0.031 4.690 4.660 -0.001 0.000 0.263 590 W C 0.693 177.418 176.519 0.343 0.000 1.274 590 W CA 0.601 58.046 57.345 0.168 0.000 1.343 590 W CB -0.995 28.832 29.460 0.611 0.000 1.106 590 W HN 0.599 nan 8.180 nan 0.000 0.615 591 N N 1.870 120.675 118.700 0.176 0.000 2.389 591 N HA 0.150 4.889 4.740 -0.001 0.000 0.260 591 N C -0.123 175.329 175.510 -0.096 0.000 1.191 591 N CA -0.200 52.794 53.050 -0.093 0.000 0.885 591 N CB -0.942 37.412 38.487 -0.222 0.000 1.162 591 N HN 0.443 nan 8.380 nan 0.000 0.512 592 I N -4.073 116.414 120.570 -0.139 0.000 3.002 592 I HA 0.757 4.927 4.170 -0.001 0.000 0.310 592 I C -2.892 172.955 176.117 -0.450 0.000 1.087 592 I CA -2.756 58.367 61.300 -0.296 0.000 1.017 592 I CB 2.393 40.185 38.000 -0.346 0.000 1.226 592 I HN -0.304 nan 8.210 nan 0.000 0.443 593 P HA 0.318 nan 4.420 nan 0.000 0.281 593 P C -1.786 175.118 177.300 -0.660 0.000 1.249 593 P CA -0.034 62.841 63.100 -0.376 0.000 0.810 593 P CB 0.273 31.833 31.700 -0.233 0.000 1.008 594 Y N 0.226 120.519 120.300 -0.012 0.000 2.327 594 Y HA 0.346 4.895 4.550 -0.001 0.000 0.325 594 Y C 0.862 176.736 175.900 -0.044 0.000 0.999 594 Y CA -0.634 57.429 58.100 -0.062 0.000 1.195 594 Y CB 1.733 40.098 38.460 -0.159 0.000 1.132 594 Y HN 0.136 nan 8.280 nan 0.000 0.455 595 V N -1.487 118.503 119.914 0.126 0.000 3.337 595 V HA 0.333 4.452 4.120 -0.001 0.000 0.307 595 V C 1.042 177.213 176.094 0.129 0.000 1.505 595 V CA -0.268 62.097 62.300 0.109 0.000 1.072 595 V CB 0.655 32.505 31.823 0.045 0.000 0.929 595 V HN 0.412 nan 8.190 nan 0.000 0.455 596 K N 2.125 122.620 120.400 0.158 0.000 2.228 596 K HA 0.529 4.848 4.320 -0.001 0.000 0.202 596 K C 0.767 177.452 176.600 0.143 0.000 1.051 596 K CA 1.215 57.582 56.287 0.133 0.000 0.960 596 K CB 0.383 32.960 32.500 0.128 0.000 0.743 596 K HN 0.790 nan 8.250 nan 0.000 0.458 597 A N 1.343 124.285 122.820 0.202 0.000 2.547 597 A HA 0.538 4.857 4.320 -0.001 0.000 0.297 597 A C -2.837 174.907 177.584 0.268 0.000 1.056 597 A CA -1.296 50.852 52.037 0.185 0.000 0.688 597 A CB 1.719 20.804 19.000 0.141 0.000 1.282 597 A HN -0.150 nan 8.150 nan 0.000 0.400 598 P HA 0.400 nan 4.420 nan 0.000 0.281 598 P C -1.030 176.312 177.300 0.070 0.000 1.249 598 P CA -0.031 63.198 63.100 0.216 0.000 0.810 598 P CB 1.020 32.806 31.700 0.143 0.000 1.008 599 D N -0.590 119.807 120.400 -0.005 0.000 2.478 599 D HA 0.039 4.678 4.640 -0.001 0.000 0.269 599 D C 1.070 177.333 176.300 -0.062 0.000 1.232 599 D CA -0.259 53.585 54.000 -0.259 0.000 1.059 599 D CB -0.893 39.583 40.800 -0.541 0.000 1.104 599 D HN 0.358 nan 8.370 nan 0.000 0.566 600 T N -3.890 110.632 114.554 -0.053 0.000 3.051 600 T HA -0.137 4.212 4.350 -0.001 0.000 0.269 600 T C 1.104 175.765 174.700 -0.064 0.000 1.127 600 T CA 0.959 63.033 62.100 -0.043 0.000 1.107 600 T CB -0.569 68.260 68.868 -0.065 0.000 0.898 600 T HN 0.488 nan 8.240 nan 0.000 0.517 601 H N 0.387 119.446 119.070 -0.018 0.000 2.586 601 H HA 0.365 4.920 4.556 -0.001 0.000 0.273 601 H C 1.860 177.215 175.328 0.044 0.000 0.997 601 H CA 0.120 56.181 56.048 0.021 0.000 1.177 601 H CB 0.496 30.283 29.762 0.042 0.000 1.471 601 H HN 0.584 nan 8.280 nan 0.000 0.538 602 G N 1.487 110.370 108.800 0.138 0.000 2.141 602 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.231 602 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.231 602 G C -0.077 174.918 174.900 0.159 0.000 0.984 602 G CA -0.243 44.927 45.100 0.118 0.000 0.660 602 G HN 0.281 nan 8.290 nan 0.000 0.525 603 N N -0.040 118.790 118.700 0.218 0.000 2.459 603 N HA 0.780 5.520 4.740 -0.001 0.000 0.288 603 N C 0.501 176.270 175.510 0.431 0.000 1.186 603 N CA -0.338 52.879 53.050 0.277 0.000 0.917 603 N CB 0.899 39.557 38.487 0.285 0.000 1.219 603 N HN 0.080 nan 8.380 nan 0.000 0.525 604 M N -0.225 119.597 119.600 0.370 0.000 2.792 604 M HA 0.394 4.874 4.480 -0.001 0.000 0.294 604 M C -0.440 176.030 176.300 0.283 0.000 1.215 604 M CA -0.577 54.929 55.300 0.344 0.000 0.883 604 M CB 1.477 34.188 32.600 0.184 0.000 1.620 604 M HN 0.503 nan 8.290 nan 0.000 0.511 605 W N 1.550 122.727 121.300 -0.204 0.000 2.499 605 W HA 0.629 5.288 4.660 -0.001 0.000 0.320 605 W C -2.190 174.267 176.519 -0.104 0.000 1.010 605 W CA -0.527 56.726 57.345 -0.154 0.000 1.267 605 W CB 1.278 30.566 29.460 -0.287 0.000 1.316 605 W HN 0.269 nan 8.180 nan 0.000 0.431 606 V N 8.248 127.895 119.914 -0.445 0.000 2.380 606 V HA 0.210 4.330 4.120 -0.001 0.000 0.268 606 V C -1.284 174.479 176.094 -0.552 0.000 1.008 606 V CA -0.987 61.073 62.300 -0.400 0.000 0.823 606 V CB 0.702 32.395 31.823 -0.218 0.000 1.053 606 V HN 0.484 nan 8.190 nan 0.000 0.446 607 P HA 0.000 nan 4.420 nan 0.000 0.216 607 P CA 0.000 62.761 63.100 -0.565 0.000 0.800 607 P CB 0.000 31.413 31.700 -0.479 0.000 0.726