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 1rfi_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 0.000 175.407 175.510 -0.172 0.000 1.280 162 N CA 0.000 52.965 53.050 -0.142 0.000 0.885 162 N CB 0.000 38.416 38.487 -0.119 0.000 1.341 163 P HA 0.190 nan 4.420 nan 0.000 0.235 163 P C 0.651 177.785 177.300 -0.276 0.000 1.177 163 P CA 0.502 63.392 63.100 -0.350 0.000 0.785 163 P CB 0.118 31.493 31.700 -0.541 0.000 0.885 164 F N 0.112 120.054 119.950 -0.013 0.000 2.219 164 F HA 0.105 4.631 4.527 -0.002 0.000 0.294 164 F C 1.243 177.211 175.800 0.280 0.000 1.086 164 F CA 0.398 58.431 58.000 0.054 0.000 1.330 164 F CB -1.099 37.626 39.000 -0.459 0.000 1.047 164 F HN -0.197 nan 8.300 nan 0.000 0.495 165 Q N -0.371 119.542 119.800 0.189 0.000 2.453 165 Q HA -0.258 4.081 4.340 -0.001 0.000 0.294 165 Q C -0.579 175.593 176.000 0.287 0.000 1.295 165 Q CA 0.656 56.552 55.803 0.155 0.000 0.853 165 Q CB -2.437 26.410 28.738 0.181 0.000 1.193 165 Q HN 0.513 nan 8.270 nan 0.000 0.461 166 F N 0.621 120.503 119.950 -0.114 0.000 2.404 166 F HA 0.523 5.049 4.527 -0.001 0.000 0.354 166 F C -0.415 175.215 175.800 -0.283 0.000 1.122 166 F CA -0.719 57.293 58.000 0.020 0.000 1.080 166 F CB 0.699 39.579 39.000 -0.201 0.000 1.131 166 F HN -0.022 nan 8.300 nan 0.000 0.471 167 Y N 5.142 125.233 120.300 -0.349 0.000 2.602 167 Y HA 0.606 5.155 4.550 -0.002 0.000 0.342 167 Y C -0.691 174.978 175.900 -0.384 0.000 1.029 167 Y CA -1.107 56.847 58.100 -0.243 0.000 1.080 167 Y CB 1.635 40.094 38.460 -0.001 0.000 1.284 167 Y HN 0.394 nan 8.280 nan 0.000 0.485 168 L N 1.150 122.388 121.223 0.025 0.000 2.352 168 L HA 0.573 4.912 4.340 -0.001 0.000 0.269 168 L C 0.182 177.115 176.870 0.105 0.000 1.034 168 L CA -1.025 53.799 54.840 -0.026 0.000 0.806 168 L CB 1.842 43.847 42.059 -0.090 0.000 1.244 168 L HN 0.763 nan 8.230 nan 0.000 0.447 169 T N -1.232 113.354 114.554 0.053 0.000 2.868 169 T HA 0.230 4.579 4.350 -0.001 0.000 0.292 169 T C 0.121 174.913 174.700 0.153 0.000 1.028 169 T CA -0.774 61.394 62.100 0.112 0.000 1.059 169 T CB 1.093 69.960 68.868 -0.001 0.000 0.991 169 T HN 0.584 nan 8.240 nan 0.000 0.531 170 R N 0.743 121.373 120.500 0.217 0.000 2.590 170 R HA 0.373 4.712 4.340 -0.001 0.000 0.274 170 R C -1.260 175.114 176.300 0.123 0.000 1.061 170 R CA -0.394 55.807 56.100 0.168 0.000 1.081 170 R CB 0.189 30.593 30.300 0.173 0.000 0.984 170 R HN 0.546 nan 8.270 nan 0.000 0.448 171 V N 3.681 123.633 119.914 0.063 0.000 2.409 171 V HA 0.169 4.288 4.120 -0.001 0.000 0.291 171 V C -0.366 175.704 176.094 -0.039 0.000 1.020 171 V CA -0.586 61.712 62.300 -0.003 0.000 0.848 171 V CB 1.943 33.761 31.823 -0.009 0.000 0.990 171 V HN 0.857 nan 8.190 nan 0.000 0.430 172 S N 3.661 119.288 115.700 -0.122 0.000 2.481 172 S HA 0.536 5.005 4.470 -0.001 0.000 0.276 172 S C 1.107 175.646 174.600 -0.101 0.000 1.247 172 S CA 0.634 58.771 58.200 -0.104 0.000 1.053 172 S CB 0.832 63.958 63.200 -0.123 0.000 0.925 172 S HN 1.363 nan 8.310 nan 0.000 0.491 173 G N 1.786 110.565 108.800 -0.035 0.000 2.481 173 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.200 173 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.200 173 G C 0.231 175.132 174.900 0.000 0.000 1.012 173 G CA -0.228 44.860 45.100 -0.021 0.000 0.676 173 G HN 1.222 nan 8.290 nan 0.000 0.488 174 V N -0.200 119.721 119.914 0.012 0.000 3.237 174 V HA 0.621 4.740 4.120 -0.001 0.000 0.305 174 V C 0.797 176.947 176.094 0.093 0.000 1.096 174 V CA -0.424 61.918 62.300 0.069 0.000 1.130 174 V CB 0.709 32.587 31.823 0.092 0.000 1.048 174 V HN 0.374 nan 8.190 nan 0.000 0.484 175 K N 3.605 124.104 120.400 0.165 0.000 2.448 175 K HA 0.204 4.523 4.320 -0.001 0.000 0.278 175 K C -1.389 175.200 176.600 -0.019 0.000 1.009 175 K CA -0.702 55.622 56.287 0.061 0.000 0.995 175 K CB 0.582 33.100 32.500 0.031 0.000 0.917 175 K HN 0.623 nan 8.250 nan 0.000 0.481 176 P HA -0.303 nan 4.420 nan 0.000 0.218 176 P C 0.632 177.811 177.300 -0.201 0.000 1.152 176 P CA 1.722 64.760 63.100 -0.105 0.000 0.857 176 P CB 0.080 31.727 31.700 -0.088 0.000 0.787 177 K N -1.204 119.019 120.400 -0.295 0.000 2.360 177 K HA -0.150 4.169 4.320 -0.001 0.000 0.201 177 K C 1.321 177.521 176.600 -0.667 0.000 1.046 177 K CA 1.279 57.301 56.287 -0.441 0.000 0.945 177 K CB -0.784 31.431 32.500 -0.474 0.000 0.750 177 K HN 0.119 nan 8.250 nan 0.000 0.464 178 Y N 0.627 120.712 120.300 -0.360 0.000 2.466 178 Y HA 0.184 4.733 4.550 -0.001 0.000 0.272 178 Y C 1.027 176.581 175.900 -0.578 0.000 1.169 178 Y CA -0.139 57.667 58.100 -0.490 0.000 1.285 178 Y CB 0.274 38.696 38.460 -0.064 0.000 1.078 178 Y HN 0.179 nan 8.280 nan 0.000 0.523 179 N N -1.374 117.138 118.700 -0.314 0.000 2.184 179 N HA -0.022 4.717 4.740 -0.001 0.000 0.206 179 N C 1.776 177.178 175.510 -0.179 0.000 1.151 179 N CA 0.775 53.725 53.050 -0.166 0.000 0.878 179 N CB 0.177 38.636 38.487 -0.047 0.000 1.014 179 N HN 0.263 nan 8.380 nan 0.000 0.512 180 S N -0.448 115.059 115.700 -0.323 0.000 2.356 180 S HA -0.059 4.410 4.470 -0.001 0.000 0.223 180 S C 1.875 176.473 174.600 -0.002 0.000 1.032 180 S CA 1.346 59.453 58.200 -0.156 0.000 1.005 180 S CB -0.790 62.308 63.200 -0.171 0.000 0.867 180 S HN 0.209 nan 8.310 nan 0.000 0.449 181 G N 0.919 109.771 108.800 0.087 0.000 3.088 181 G HA2 0.558 4.517 3.960 -0.001 0.000 0.212 181 G HA3 0.558 4.517 3.960 -0.001 0.000 0.212 181 G C 0.250 175.453 174.900 0.505 0.000 1.173 181 G CA 0.179 45.522 45.100 0.405 0.000 0.779 181 G HN 0.835 nan 8.290 nan 0.000 0.540 182 A N -0.164 122.864 122.820 0.345 0.000 2.269 182 A HA 0.855 5.175 4.320 -0.001 0.000 0.319 182 A C -0.723 176.981 177.584 0.200 0.000 1.110 182 A CA -0.514 51.721 52.037 0.330 0.000 0.847 182 A CB 1.037 20.209 19.000 0.287 0.000 1.161 182 A HN 0.208 nan 8.150 nan 0.000 0.497 183 L N 0.730 122.060 121.223 0.179 0.000 2.385 183 L HA 0.402 4.742 4.340 -0.001 0.000 0.273 183 L C -0.436 176.567 176.870 0.222 0.000 0.990 183 L CA -0.699 54.208 54.840 0.111 0.000 0.821 183 L CB 2.025 44.073 42.059 -0.018 0.000 1.279 183 L HN 0.951 nan 8.230 nan 0.000 0.412 184 H N 1.534 120.649 119.070 0.075 0.000 2.508 184 H HA 0.290 4.846 4.556 -0.001 0.000 0.344 184 H C 0.729 176.011 175.328 -0.076 0.000 1.192 184 H CA -0.160 55.959 56.048 0.119 0.000 1.290 184 H CB 1.592 31.374 29.762 0.032 0.000 1.571 184 H HN 0.630 nan 8.280 nan 0.000 0.555 185 I N 1.983 121.980 120.570 -0.955 0.000 2.335 185 I HA -0.236 3.933 4.170 -0.001 0.000 0.251 185 I C 1.633 177.304 176.117 -0.743 0.000 1.129 185 I CA 1.383 62.015 61.300 -1.115 0.000 1.402 185 I CB -0.103 36.777 38.000 -1.865 0.000 1.069 185 I HN 0.639 nan 8.210 nan 0.000 0.424 186 K N 0.600 120.685 120.400 -0.525 0.000 2.097 186 K HA -0.188 4.131 4.320 -0.001 0.000 0.206 186 K C 1.661 178.089 176.600 -0.287 0.000 1.049 186 K CA 1.755 57.873 56.287 -0.281 0.000 0.933 186 K CB -0.109 32.378 32.500 -0.022 0.000 0.717 186 K HN 0.455 nan 8.250 nan 0.000 0.442 187 D N 0.798 121.041 120.400 -0.262 0.000 2.097 187 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 187 D C 1.915 177.722 176.300 -0.821 0.000 0.984 187 D CA 1.135 54.918 54.000 -0.361 0.000 0.826 187 D CB -0.189 40.480 40.800 -0.217 0.000 0.973 187 D HN 0.200 nan 8.370 nan 0.000 0.460 188 I N 0.779 120.875 120.570 -0.791 0.000 2.264 188 I HA -0.230 3.940 4.170 -0.001 0.000 0.248 188 I C 2.140 177.815 176.117 -0.736 0.000 1.111 188 I CA 0.889 61.613 61.300 -0.960 0.000 1.382 188 I CB -0.105 37.601 38.000 -0.489 0.000 1.060 188 I HN -0.049 nan 8.210 nan 0.000 0.418 189 L N 0.128 121.036 121.223 -0.525 0.000 2.592 189 L HA 0.095 4.434 4.340 -0.001 0.000 0.227 189 L C 1.379 178.196 176.870 -0.089 0.000 1.127 189 L CA -0.297 54.355 54.840 -0.312 0.000 0.884 189 L CB -0.298 41.441 42.059 -0.533 0.000 1.065 189 L HN 0.246 nan 8.230 nan 0.000 0.457 190 S N -0.191 115.401 115.700 -0.180 0.000 2.584 190 S HA 0.139 4.608 4.470 -0.001 0.000 0.270 190 S C -1.512 173.175 174.600 0.144 0.000 1.346 190 S CA -0.995 57.179 58.200 -0.043 0.000 1.018 190 S CB 0.791 63.941 63.200 -0.083 0.000 0.899 190 S HN -0.107 nan 8.310 nan 0.000 0.542 191 P HA -0.092 nan 4.420 nan 0.000 0.218 191 P C 1.341 178.717 177.300 0.127 0.000 1.146 191 P CA 1.071 64.289 63.100 0.196 0.000 0.813 191 P CB -0.126 31.575 31.700 0.002 0.000 0.778 192 L N -3.076 118.219 121.223 0.120 0.000 2.265 192 L HA -0.128 4.211 4.340 -0.001 0.000 0.215 192 L C 1.886 178.823 176.870 0.111 0.000 1.117 192 L CA 1.169 56.076 54.840 0.111 0.000 0.782 192 L CB -0.691 41.455 42.059 0.145 0.000 0.914 192 L HN -0.046 nan 8.230 nan 0.000 0.441 193 F N -0.261 119.606 119.950 -0.137 0.000 2.743 193 F HA 0.309 4.835 4.527 -0.002 0.000 0.297 193 F C 1.299 176.750 175.800 -0.582 0.000 1.131 193 F CA 0.185 58.052 58.000 -0.222 0.000 1.426 193 F CB 0.202 39.141 39.000 -0.103 0.000 1.116 193 F HN 0.030 nan 8.300 nan 0.000 0.583 194 G N -0.943 107.587 108.800 -0.450 0.000 2.345 194 G HA2 0.167 4.126 3.960 -0.001 0.000 0.310 194 G HA3 0.167 4.126 3.960 -0.001 0.000 0.310 194 G C -1.125 173.545 174.900 -0.385 0.000 1.476 194 G CA -1.131 43.408 45.100 -0.935 0.000 0.978 194 G HN -0.216 nan 8.290 nan 0.000 0.656 195 T N 1.694 116.151 114.554 -0.162 0.000 2.794 195 T HA 0.427 4.776 4.350 -0.001 0.000 0.304 195 T C 0.469 175.118 174.700 -0.084 0.000 0.973 195 T CA -0.234 61.864 62.100 -0.003 0.000 0.972 195 T CB 0.906 69.820 68.868 0.077 0.000 0.952 195 T HN 0.561 nan 8.240 nan 0.000 0.509 196 L N 4.874 125.737 121.223 -0.601 0.000 2.499 196 L HA 0.119 4.458 4.340 -0.001 0.000 0.273 196 L C 1.018 177.702 176.870 -0.311 0.000 1.195 196 L CA 0.691 55.288 54.840 -0.404 0.000 0.882 196 L CB 0.652 42.291 42.059 -0.702 0.000 1.133 196 L HN 0.479 nan 8.230 nan 0.000 0.483 197 V N 2.059 121.915 119.914 -0.097 0.000 3.013 197 V HA 0.305 4.424 4.120 -0.001 0.000 0.238 197 V C 0.455 176.535 176.094 -0.024 0.000 1.161 197 V CA 1.069 63.339 62.300 -0.051 0.000 1.170 197 V CB 0.568 32.384 31.823 -0.012 0.000 0.917 197 V HN 0.936 nan 8.190 nan 0.000 0.478 198 S N -0.637 115.082 115.700 0.031 0.000 2.636 198 S HA 0.706 5.175 4.470 -0.001 0.000 0.268 198 S C -0.798 173.981 174.600 0.298 0.000 1.159 198 S CA -0.039 58.236 58.200 0.125 0.000 0.815 198 S CB 2.138 65.409 63.200 0.118 0.000 1.130 198 S HN 0.692 nan 8.310 nan 0.000 0.471 199 S N -0.442 115.476 115.700 0.363 0.000 2.550 199 S HA 0.873 5.342 4.470 -0.001 0.000 0.270 199 S C -1.016 173.657 174.600 0.121 0.000 1.145 199 S CA -0.540 57.811 58.200 0.252 0.000 0.852 199 S CB 1.241 64.569 63.200 0.213 0.000 1.119 199 S HN 2.056 nan 8.310 nan 0.000 0.465 200 A N 1.729 124.390 122.820 -0.264 0.000 2.343 200 A HA 0.778 5.098 4.320 -0.001 0.000 0.316 200 A C -0.824 176.742 177.584 -0.031 0.000 1.104 200 A CA -0.673 51.171 52.037 -0.321 0.000 0.768 200 A CB 1.299 19.771 19.000 -0.879 0.000 1.213 200 A HN 0.662 nan 8.150 nan 0.000 0.456 201 Q N 2.140 121.969 119.800 0.047 0.000 2.381 201 Q HA 0.369 4.709 4.340 -0.001 0.000 0.263 201 Q C -1.585 174.617 176.000 0.336 0.000 1.030 201 Q CA 0.008 55.983 55.803 0.287 0.000 0.772 201 Q CB 1.223 30.182 28.738 0.369 0.000 1.232 201 Q HN 0.613 nan 8.270 nan 0.000 0.476 202 F N 2.062 122.171 119.950 0.266 0.000 2.420 202 F HA 0.427 4.954 4.527 -0.002 0.000 0.352 202 F C 0.967 176.982 175.800 0.360 0.000 1.108 202 F CA -0.165 58.064 58.000 0.382 0.000 1.162 202 F CB 0.788 39.985 39.000 0.327 0.000 1.118 202 F HN 0.370 nan 8.300 nan 0.000 0.510 203 N N 1.100 120.161 118.700 0.603 0.000 3.308 203 N HA 0.078 4.817 4.740 -0.001 0.000 0.276 203 N C -0.561 175.158 175.510 0.349 0.000 1.533 203 N CA -0.382 52.770 53.050 0.169 0.000 0.878 203 N CB 0.978 39.229 38.487 -0.393 0.000 1.566 203 N HN 0.435 nan 8.380 nan 0.000 0.546 204 Y N 0.661 120.952 120.300 -0.015 0.000 2.333 204 Y HA 0.462 5.011 4.550 -0.001 0.000 0.287 204 Y C 0.406 176.390 175.900 0.141 0.000 1.149 204 Y CA 0.611 58.818 58.100 0.180 0.000 1.193 204 Y CB -0.160 38.410 38.460 0.184 0.000 1.175 204 Y HN 0.477 nan 8.280 nan 0.000 0.518 205 C N 1.889 121.085 119.300 -0.172 0.000 2.376 205 C HA 0.584 5.043 4.460 -0.001 0.000 0.335 205 C C -1.080 173.748 174.990 -0.270 0.000 1.229 205 C CA -0.706 58.204 59.018 -0.180 0.000 1.867 205 C CB -0.436 27.214 27.740 -0.150 0.000 2.319 205 C HN 0.279 nan 8.230 nan 0.000 0.515 206 F N 1.422 121.414 119.950 0.069 0.000 2.556 206 F HA 0.392 4.918 4.527 -0.002 0.000 0.314 206 F C -0.075 175.787 175.800 0.104 0.000 1.106 206 F CA -0.536 57.531 58.000 0.112 0.000 0.911 206 F CB 1.234 40.284 39.000 0.084 0.000 1.190 206 F HN 0.445 nan 8.300 nan 0.000 0.448 207 D N 2.719 123.312 120.400 0.322 0.000 2.461 207 D HA 0.298 4.937 4.640 -0.001 0.000 0.240 207 D C 0.552 177.050 176.300 0.330 0.000 1.094 207 D CA -0.160 54.005 54.000 0.275 0.000 0.868 207 D CB 1.759 42.681 40.800 0.203 0.000 1.062 207 D HN 0.297 nan 8.370 nan 0.000 0.530 208 V N 3.459 123.503 119.914 0.216 0.000 2.427 208 V HA -0.157 3.962 4.120 -0.001 0.000 0.248 208 V C 1.696 177.810 176.094 0.033 0.000 1.051 208 V CA 1.332 63.697 62.300 0.109 0.000 1.048 208 V CB -0.203 31.630 31.823 0.016 0.000 0.666 208 V HN 0.512 nan 8.190 nan 0.000 0.456 209 D N -0.976 119.510 120.400 0.144 0.000 2.117 209 D HA -0.223 4.416 4.640 -0.001 0.000 0.197 209 D C 1.735 178.124 176.300 0.149 0.000 0.987 209 D CA 1.503 55.603 54.000 0.166 0.000 0.829 209 D CB -0.278 40.656 40.800 0.223 0.000 0.961 209 D HN 0.667 nan 8.370 nan 0.000 0.460 210 W N 1.393 122.720 121.300 0.044 0.000 2.358 210 W HA -0.158 4.501 4.660 -0.002 0.000 0.303 210 W C 2.060 178.586 176.519 0.011 0.000 1.208 210 W CA 0.824 58.196 57.345 0.045 0.000 1.274 210 W CB -0.416 29.092 29.460 0.079 0.000 1.138 210 W HN -0.035 nan 8.180 nan 0.000 0.515 211 L N 0.673 121.980 121.223 0.140 0.000 1.989 211 L HA -0.184 4.155 4.340 -0.001 0.000 0.211 211 L C 2.296 179.068 176.870 -0.162 0.000 1.071 211 L CA 2.224 57.008 54.840 -0.093 0.000 0.749 211 L CB -1.458 40.728 42.059 0.212 0.000 0.890 211 L HN -0.015 nan 8.230 nan 0.000 0.431 212 V N -0.255 119.563 119.914 -0.161 0.000 2.392 212 V HA -0.333 3.786 4.120 -0.001 0.000 0.249 212 V C 2.569 178.603 176.094 -0.101 0.000 1.059 212 V CA 2.150 64.336 62.300 -0.191 0.000 1.051 212 V CB -0.717 30.810 31.823 -0.493 0.000 0.658 212 V HN 0.473 nan 8.190 nan 0.000 0.455 213 K N -0.496 119.796 120.400 -0.179 0.000 2.362 213 K HA -0.112 4.207 4.320 -0.001 0.000 0.200 213 K C 2.103 178.543 176.600 -0.267 0.000 1.046 213 K CA 0.644 56.825 56.287 -0.177 0.000 0.952 213 K CB -0.050 32.351 32.500 -0.165 0.000 0.753 213 K HN 0.424 nan 8.250 nan 0.000 0.466 214 Q N -0.580 118.962 119.800 -0.431 0.000 2.389 214 Q HA -0.009 4.330 4.340 -0.001 0.000 0.204 214 Q C -0.049 175.729 176.000 -0.370 0.000 0.944 214 Q CA 0.771 56.253 55.803 -0.535 0.000 0.908 214 Q CB -0.026 28.154 28.738 -0.930 0.000 1.002 214 Q HN 0.301 nan 8.270 nan 0.000 0.493 215 Y N 1.605 121.752 120.300 -0.255 0.000 2.346 215 Y HA 0.148 4.698 4.550 -0.002 0.000 0.330 215 Y C -1.714 174.119 175.900 -0.112 0.000 1.178 215 Y CA -2.353 55.674 58.100 -0.122 0.000 1.331 215 Y CB 0.029 38.460 38.460 -0.049 0.000 1.253 215 Y HN -0.025 nan 8.280 nan 0.000 0.529 216 P HA -0.002 nan 4.420 nan 0.000 0.266 216 P C -2.048 175.195 177.300 -0.096 0.000 1.195 216 P CA -0.978 62.047 63.100 -0.125 0.000 0.768 216 P CB 0.409 31.908 31.700 -0.336 0.000 0.838 217 P HA -0.262 nan 4.420 nan 0.000 0.218 217 P C 1.356 178.622 177.300 -0.057 0.000 1.154 217 P CA 1.736 64.799 63.100 -0.062 0.000 0.872 217 P CB -0.300 31.358 31.700 -0.070 0.000 0.790 218 E N -1.503 118.601 120.200 -0.161 0.000 2.338 218 E HA -0.132 4.217 4.350 -0.001 0.000 0.197 218 E C 0.928 177.603 176.600 0.124 0.000 1.007 218 E CA 1.101 57.436 56.400 -0.109 0.000 0.849 218 E CB -0.744 28.812 29.700 -0.240 0.000 0.774 218 E HN 0.256 nan 8.360 nan 0.000 0.506 219 F N 0.726 120.706 119.950 0.051 0.000 2.678 219 F HA 0.369 4.895 4.527 -0.001 0.000 0.305 219 F C 1.957 177.762 175.800 0.009 0.000 1.090 219 F CA -0.796 57.245 58.000 0.069 0.000 1.272 219 F CB -0.101 38.992 39.000 0.154 0.000 1.060 219 F HN -0.096 nan 8.300 nan 0.000 0.576 220 R N 0.177 120.767 120.500 0.151 0.000 2.280 220 R HA -0.016 4.323 4.340 -0.001 0.000 0.207 220 R C 1.680 177.959 176.300 -0.034 0.000 1.043 220 R CA 0.723 56.832 56.100 0.014 0.000 1.006 220 R CB 0.125 30.439 30.300 0.025 0.000 0.885 220 R HN 0.028 nan 8.270 nan 0.000 0.467 221 K N -0.053 120.357 120.400 0.017 0.000 2.374 221 K HA 0.085 4.404 4.320 -0.001 0.000 0.202 221 K C -0.221 176.374 176.600 -0.008 0.000 1.040 221 K CA -0.044 56.247 56.287 0.006 0.000 1.085 221 K CB 0.669 33.188 32.500 0.031 0.000 0.873 221 K HN -0.086 nan 8.250 nan 0.000 0.539 222 K N 1.741 122.135 120.400 -0.010 0.000 2.380 222 K HA 0.093 4.412 4.320 -0.001 0.000 0.267 222 K C -2.557 174.006 176.600 -0.062 0.000 0.990 222 K CA -1.907 54.365 56.287 -0.026 0.000 0.946 222 K CB -0.369 32.115 32.500 -0.027 0.000 0.937 222 K HN -0.075 nan 8.250 nan 0.000 0.491 223 P HA 0.153 nan 4.420 nan 0.000 0.267 223 P C -0.406 176.887 177.300 -0.012 0.000 1.205 223 P CA 0.318 63.407 63.100 -0.018 0.000 0.765 223 P CB 0.342 32.048 31.700 0.010 0.000 0.828 224 I N 3.427 123.969 120.570 -0.046 0.000 2.436 224 I HA 0.328 4.497 4.170 -0.001 0.000 0.289 224 I C -0.402 175.706 176.117 -0.015 0.000 1.010 224 I CA -0.991 60.282 61.300 -0.045 0.000 1.098 224 I CB 1.843 39.739 38.000 -0.173 0.000 1.266 224 I HN 0.146 nan 8.210 nan 0.000 0.434 225 L N 7.816 129.054 121.223 0.024 0.000 2.296 225 L HA 0.569 4.908 4.340 -0.001 0.000 0.286 225 L C -1.126 175.668 176.870 -0.127 0.000 1.023 225 L CA -0.117 54.700 54.840 -0.039 0.000 0.812 225 L CB 1.069 43.147 42.059 0.031 0.000 1.223 225 L HN 0.435 nan 8.230 nan 0.000 0.421 226 L N 6.153 127.264 121.223 -0.186 0.000 2.272 226 L HA 0.526 4.866 4.340 -0.001 0.000 0.289 226 L C -0.706 176.001 176.870 -0.273 0.000 1.032 226 L CA -0.890 53.796 54.840 -0.256 0.000 0.810 226 L CB 1.559 43.289 42.059 -0.548 0.000 1.205 226 L HN 0.321 nan 8.230 nan 0.000 0.422 227 V N 3.553 123.311 119.914 -0.260 0.000 2.328 227 V HA 0.404 4.524 4.120 -0.001 0.000 0.278 227 V C -0.042 175.943 176.094 -0.182 0.000 1.021 227 V CA -0.525 61.527 62.300 -0.415 0.000 0.838 227 V CB 0.672 31.920 31.823 -0.958 0.000 0.999 227 V HN 0.794 nan 8.190 nan 0.000 0.447 228 H N 2.537 121.421 119.070 -0.310 0.000 2.941 228 H HA 0.649 5.204 4.556 -0.001 0.000 0.344 228 H C 0.262 175.521 175.328 -0.115 0.000 1.235 228 H CA -0.498 55.529 56.048 -0.036 0.000 1.149 228 H CB 2.502 32.283 29.762 0.031 0.000 1.885 228 H HN 0.492 nan 8.280 nan 0.000 0.558 229 G N 0.081 109.009 108.800 0.214 0.000 3.441 229 G HA2 0.069 4.028 3.960 -0.001 0.000 0.263 229 G HA3 0.069 4.028 3.960 -0.001 0.000 0.263 229 G C -0.583 174.505 174.900 0.313 0.000 1.014 229 G CA -0.228 44.979 45.100 0.178 0.000 0.833 229 G HN 0.507 nan 8.290 nan 0.000 0.514 230 D N 1.302 122.054 120.400 0.587 0.000 2.443 230 D HA 0.327 4.966 4.640 -0.001 0.000 0.239 230 D C 0.419 176.895 176.300 0.293 0.000 1.136 230 D CA 0.811 55.046 54.000 0.392 0.000 0.879 230 D CB 1.149 42.111 40.800 0.270 0.000 1.195 230 D HN 0.114 nan 8.370 nan 0.000 0.443 231 K N 1.672 122.185 120.400 0.188 0.000 2.340 231 K HA 0.546 4.865 4.320 -0.001 0.000 0.244 231 K C 0.561 177.221 176.600 0.100 0.000 0.973 231 K CA -0.818 55.549 56.287 0.133 0.000 0.828 231 K CB 2.396 34.954 32.500 0.096 0.000 1.226 231 K HN 0.373 nan 8.250 nan 0.000 0.437 232 R N 0.547 121.091 120.500 0.074 0.000 3.869 232 R HA -0.338 4.002 4.340 -0.001 0.000 0.424 232 R C 1.293 177.626 176.300 0.056 0.000 0.241 232 R CA 2.153 58.283 56.100 0.051 0.000 1.351 232 R CB -1.188 29.136 30.300 0.040 0.000 0.979 232 R HN 0.840 nan 8.270 nan 0.000 0.572 233 E N 1.035 121.266 120.200 0.052 0.000 2.152 233 E HA -0.046 4.303 4.350 -0.001 0.000 0.192 233 E C 2.024 178.677 176.600 0.087 0.000 0.983 233 E CA 1.033 57.467 56.400 0.057 0.000 0.818 233 E CB -0.123 29.601 29.700 0.040 0.000 0.758 233 E HN 0.567 nan 8.360 nan 0.000 0.467 234 A N 2.319 125.190 122.820 0.086 0.000 1.933 234 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 234 A C 2.156 179.821 177.584 0.134 0.000 1.175 234 A CA 1.661 53.764 52.037 0.109 0.000 0.628 234 A CB -0.432 18.624 19.000 0.093 0.000 0.814 234 A HN 0.117 nan 8.150 nan 0.000 0.444 235 K N -0.238 120.237 120.400 0.126 0.000 2.009 235 K HA -0.128 4.191 4.320 -0.001 0.000 0.210 235 K C 2.167 178.868 176.600 0.168 0.000 1.049 235 K CA 1.359 57.732 56.287 0.144 0.000 0.929 235 K CB -0.372 32.237 32.500 0.182 0.000 0.714 235 K HN 0.352 nan 8.250 nan 0.000 0.440 236 A N 0.372 123.257 122.820 0.109 0.000 1.940 236 A HA -0.240 4.079 4.320 -0.001 0.000 0.219 236 A C 1.949 179.600 177.584 0.112 0.000 1.176 236 A CA 2.060 54.143 52.037 0.078 0.000 0.631 236 A CB -0.936 18.090 19.000 0.044 0.000 0.814 236 A HN 0.648 nan 8.150 nan 0.000 0.446 237 H N -0.910 118.185 119.070 0.041 0.000 2.387 237 H HA -0.052 4.503 4.556 -0.002 0.000 0.299 237 H C 1.740 177.081 175.328 0.021 0.000 1.090 237 H CA 1.708 57.776 56.048 0.033 0.000 1.332 237 H CB -0.148 29.631 29.762 0.028 0.000 1.386 237 H HN 0.334 nan 8.280 nan 0.000 0.516 238 L N -0.278 120.937 121.223 -0.013 0.000 2.109 238 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 238 L C 2.103 178.860 176.870 -0.189 0.000 1.086 238 L CA 1.718 56.462 54.840 -0.160 0.000 0.760 238 L CB -0.777 41.113 42.059 -0.282 0.000 0.910 238 L HN 0.423 nan 8.230 nan 0.000 0.437 239 H N -0.637 118.343 119.070 -0.152 0.000 2.353 239 H HA -0.067 4.489 4.556 -0.002 0.000 0.300 239 H C 2.090 177.363 175.328 -0.092 0.000 1.090 239 H CA 1.354 57.338 56.048 -0.107 0.000 1.327 239 H CB -0.005 29.719 29.762 -0.063 0.000 1.383 239 H HN 0.519 nan 8.280 nan 0.000 0.508 240 A N 1.163 123.992 122.820 0.015 0.000 1.940 240 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 240 A C 2.357 179.894 177.584 -0.077 0.000 1.176 240 A CA 1.537 53.550 52.037 -0.040 0.000 0.631 240 A CB -0.516 18.445 19.000 -0.065 0.000 0.814 240 A HN 0.463 nan 8.150 nan 0.000 0.446 241 Q N -0.954 118.758 119.800 -0.145 0.000 2.050 241 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 241 Q C 2.408 178.437 176.000 0.047 0.000 0.980 241 Q CA 1.490 57.246 55.803 -0.077 0.000 0.840 241 Q CB -0.326 28.340 28.738 -0.121 0.000 0.898 241 Q HN 0.697 nan 8.270 nan 0.000 0.424 242 A N 0.884 123.699 122.820 -0.009 0.000 2.016 242 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 242 A C 1.941 179.583 177.584 0.098 0.000 1.162 242 A CA 0.684 52.753 52.037 0.053 0.000 0.662 242 A CB -0.222 18.712 19.000 -0.111 0.000 0.812 242 A HN 0.072 nan 8.150 nan 0.000 0.450 243 K N 0.038 120.453 120.400 0.025 0.000 2.097 243 K HA -0.194 4.125 4.320 -0.001 0.000 0.214 243 K C -0.740 175.834 176.600 -0.044 0.000 1.052 243 K CA 2.261 58.549 56.287 0.003 0.000 0.932 243 K CB -1.435 31.062 32.500 -0.005 0.000 0.716 243 K HN 0.348 nan 8.250 nan 0.000 0.455 244 P HA -0.104 nan 4.420 nan 0.000 0.225 244 P C -0.392 176.672 177.300 -0.393 0.000 1.148 244 P CA 1.096 64.004 63.100 -0.320 0.000 0.779 244 P CB -0.022 31.358 31.700 -0.533 0.000 0.780 245 Y N -0.366 119.910 120.300 -0.041 0.000 2.593 245 Y HA 0.223 4.772 4.550 -0.001 0.000 0.331 245 Y C 1.522 177.393 175.900 -0.049 0.000 0.986 245 Y CA -0.477 57.595 58.100 -0.047 0.000 1.262 245 Y CB 0.332 38.756 38.460 -0.059 0.000 1.098 245 Y HN -0.114 nan 8.280 nan 0.000 0.506 246 E N 1.773 122.011 120.200 0.064 0.000 2.268 246 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 246 E C 1.320 177.936 176.600 0.027 0.000 0.995 246 E CA 0.882 57.300 56.400 0.030 0.000 0.836 246 E CB 0.188 29.892 29.700 0.008 0.000 0.763 246 E HN 0.747 nan 8.360 nan 0.000 0.491 247 N N 0.751 119.472 118.700 0.034 0.000 2.521 247 N HA -0.070 4.669 4.740 -0.001 0.000 0.188 247 N C 0.453 175.950 175.510 -0.022 0.000 1.146 247 N CA 0.345 53.395 53.050 0.000 0.000 0.893 247 N CB 0.094 38.571 38.487 -0.016 0.000 0.975 247 N HN 0.118 nan 8.380 nan 0.000 0.451 248 I N 1.160 121.722 120.570 -0.012 0.000 2.315 248 I HA 0.143 4.312 4.170 -0.001 0.000 0.291 248 I C -0.018 176.067 176.117 -0.053 0.000 1.006 248 I CA -0.413 60.856 61.300 -0.053 0.000 1.265 248 I CB 1.428 39.386 38.000 -0.071 0.000 1.387 248 I HN -0.093 nan 8.210 nan 0.000 0.475 249 S N 6.297 121.962 115.700 -0.059 0.000 2.681 249 S HA 0.752 5.222 4.470 -0.001 0.000 0.299 249 S C -0.523 174.009 174.600 -0.114 0.000 1.113 249 S CA -0.598 57.566 58.200 -0.060 0.000 1.013 249 S CB 1.851 65.039 63.200 -0.020 0.000 1.076 249 S HN 0.277 nan 8.310 nan 0.000 0.534 250 L N 1.063 122.217 121.223 -0.117 0.000 2.386 250 L HA 0.577 4.916 4.340 -0.001 0.000 0.271 250 L C -0.803 176.030 176.870 -0.062 0.000 0.993 250 L CA -0.314 54.442 54.840 -0.141 0.000 0.819 250 L CB 1.831 43.716 42.059 -0.291 0.000 1.294 250 L HN 0.766 nan 8.230 nan 0.000 0.414 251 C N 3.141 122.376 119.300 -0.109 0.000 2.344 251 C HA 0.415 4.874 4.460 -0.001 0.000 0.326 251 C C -0.229 174.542 174.990 -0.366 0.000 1.201 251 C CA -0.581 58.334 59.018 -0.172 0.000 1.410 251 C CB 0.786 28.391 27.740 -0.225 0.000 2.070 251 C HN 0.882 nan 8.230 nan 0.000 0.445 252 Q N 4.542 124.146 119.800 -0.327 0.000 2.337 252 Q HA 0.526 4.865 4.340 -0.001 0.000 0.255 252 Q C 0.143 175.961 176.000 -0.304 0.000 0.997 252 Q CA -0.119 55.356 55.803 -0.546 0.000 0.925 252 Q CB 1.199 29.815 28.738 -0.203 0.000 1.212 252 Q HN 0.951 nan 8.270 nan 0.000 0.436 253 A N 4.929 127.526 122.820 -0.373 0.000 2.440 253 A HA 0.177 4.496 4.320 -0.001 0.000 0.251 253 A C -0.154 177.403 177.584 -0.046 0.000 1.089 253 A CA -0.405 51.511 52.037 -0.201 0.000 0.779 253 A CB 0.198 18.889 19.000 -0.517 0.000 1.022 253 A HN 0.800 nan 8.150 nan 0.000 0.492 254 K N 2.266 122.703 120.400 0.062 0.000 2.298 254 K HA 0.465 4.784 4.320 -0.001 0.000 0.280 254 K C -1.291 175.412 176.600 0.171 0.000 1.032 254 K CA -0.082 56.261 56.287 0.094 0.000 0.958 254 K CB 0.567 33.107 32.500 0.067 0.000 0.978 254 K HN 0.505 nan 8.250 nan 0.000 0.472 255 L N 3.670 124.965 121.223 0.120 0.000 2.470 255 L HA 0.162 4.501 4.340 -0.001 0.000 0.253 255 L C -0.400 176.498 176.870 0.047 0.000 1.163 255 L CA -0.511 54.394 54.840 0.108 0.000 0.932 255 L CB 1.247 43.394 42.059 0.147 0.000 1.213 255 L HN 0.744 nan 8.230 nan 0.000 0.485 256 D N 1.950 122.358 120.400 0.013 0.000 2.340 256 D HA 0.243 4.882 4.640 -0.001 0.000 0.220 256 D C 0.432 176.731 176.300 -0.002 0.000 1.039 256 D CA 0.741 54.742 54.000 0.002 0.000 0.866 256 D CB 0.676 41.468 40.800 -0.013 0.000 0.913 256 D HN 0.330 nan 8.370 nan 0.000 0.523 257 I N 0.778 121.349 120.570 0.001 0.000 2.436 257 I HA 0.332 4.501 4.170 -0.001 0.000 0.289 257 I C 0.231 176.381 176.117 0.055 0.000 1.010 257 I CA -1.141 60.169 61.300 0.017 0.000 1.098 257 I CB 1.978 39.974 38.000 -0.008 0.000 1.266 257 I HN -0.213 nan 8.210 nan 0.000 0.434 258 A N 4.918 127.795 122.820 0.094 0.000 2.531 258 A HA 0.308 4.628 4.320 -0.001 0.000 0.236 258 A C 0.319 178.080 177.584 0.295 0.000 1.062 258 A CA 0.418 52.541 52.037 0.144 0.000 0.760 258 A CB -0.469 18.675 19.000 0.240 0.000 0.995 258 A HN 0.836 nan 8.150 nan 0.000 0.501 259 F N -0.782 119.184 119.950 0.027 0.000 2.914 259 F HA -0.216 4.310 4.527 -0.002 0.000 0.304 259 F C 1.321 177.122 175.800 0.002 0.000 0.712 259 F CA 0.819 58.831 58.000 0.020 0.000 1.211 259 F CB -1.631 37.369 39.000 0.001 0.000 1.515 259 F HN 0.930 nan 8.300 nan 0.000 0.350 260 G N 0.355 109.226 108.800 0.119 0.000 2.507 260 G HA2 0.564 4.523 3.960 -0.001 0.000 0.271 260 G HA3 0.564 4.523 3.960 -0.001 0.000 0.271 260 G C -0.060 174.896 174.900 0.094 0.000 1.189 260 G CA 0.393 45.536 45.100 0.072 0.000 0.859 260 G HN 0.402 nan 8.290 nan 0.000 0.542 261 T N -2.349 112.257 114.554 0.087 0.000 2.896 261 T HA 0.375 4.725 4.350 -0.001 0.000 0.297 261 T C -0.665 174.210 174.700 0.292 0.000 1.108 261 T CA -0.837 61.356 62.100 0.156 0.000 1.004 261 T CB 1.876 70.705 68.868 -0.066 0.000 1.159 261 T HN 0.610 nan 8.240 nan 0.000 0.499 262 H N 1.487 120.748 119.070 0.318 0.000 2.908 262 H HA 0.209 4.764 4.556 -0.002 0.000 0.269 262 H C 0.308 175.837 175.328 0.335 0.000 1.303 262 H CA 0.015 56.271 56.048 0.346 0.000 1.341 262 H CB -0.010 29.873 29.762 0.201 0.000 1.519 262 H HN 0.890 nan 8.280 nan 0.000 0.505 263 H N 3.287 122.292 119.070 -0.108 0.000 2.595 263 H HA 0.048 4.603 4.556 -0.002 0.000 0.265 263 H C -0.056 175.211 175.328 -0.101 0.000 0.953 263 H CA 0.064 56.026 56.048 -0.142 0.000 1.197 263 H CB 0.854 30.482 29.762 -0.223 0.000 1.438 263 H HN 0.454 nan 8.280 nan 0.000 0.531 264 T N 2.509 116.949 114.554 -0.190 0.000 2.891 264 T HA -0.070 4.280 4.350 -0.001 0.000 0.296 264 T C -0.071 174.583 174.700 -0.077 0.000 1.025 264 T CA 0.696 62.719 62.100 -0.129 0.000 1.149 264 T CB 0.220 69.088 68.868 -0.001 0.000 1.007 264 T HN 0.238 nan 8.240 nan 0.000 0.528 265 K N 3.587 123.900 120.400 -0.145 0.000 2.449 265 K HA 0.606 4.925 4.320 -0.001 0.000 0.257 265 K C -0.368 176.180 176.600 -0.087 0.000 0.989 265 K CA -0.208 55.946 56.287 -0.222 0.000 0.916 265 K CB 1.460 33.565 32.500 -0.659 0.000 1.136 265 K HN 0.545 nan 8.250 nan 0.000 0.439 266 M N 3.396 123.119 119.600 0.206 0.000 2.413 266 M HA 0.472 4.951 4.480 -0.001 0.000 0.287 266 M C -1.920 174.599 176.300 0.364 0.000 1.186 266 M CA -0.559 54.885 55.300 0.239 0.000 0.927 266 M CB 1.726 34.265 32.600 -0.102 0.000 1.715 266 M HN 0.522 nan 8.290 nan 0.000 0.478 267 M N 5.576 125.348 119.600 0.288 0.000 2.227 267 M HA 0.503 4.982 4.480 -0.001 0.000 0.335 267 M C -1.488 174.845 176.300 0.056 0.000 1.053 267 M CA -0.647 54.764 55.300 0.186 0.000 0.973 267 M CB 1.630 34.298 32.600 0.112 0.000 1.623 267 M HN 0.574 nan 8.290 nan 0.000 0.434 268 L N 5.105 126.280 121.223 -0.078 0.000 2.287 268 L HA 0.596 4.935 4.340 -0.001 0.000 0.287 268 L C -0.966 175.765 176.870 -0.231 0.000 1.022 268 L CA -0.534 54.162 54.840 -0.240 0.000 0.814 268 L CB 1.118 42.809 42.059 -0.615 0.000 1.217 268 L HN 0.655 nan 8.230 nan 0.000 0.420 269 L N 5.187 126.330 121.223 -0.134 0.000 2.345 269 L HA 0.411 4.750 4.340 -0.001 0.000 0.274 269 L C -0.720 175.902 176.870 -0.413 0.000 0.999 269 L CA -0.564 54.129 54.840 -0.245 0.000 0.849 269 L CB 1.878 43.720 42.059 -0.362 0.000 1.220 269 L HN 0.398 nan 8.230 nan 0.000 0.422 270 L N 4.226 125.388 121.223 -0.102 0.000 2.265 270 L HA 0.507 4.846 4.340 -0.001 0.000 0.288 270 L C -0.917 175.846 176.870 -0.179 0.000 1.058 270 L CA 0.200 54.983 54.840 -0.096 0.000 0.809 270 L CB 0.325 42.421 42.059 0.062 0.000 1.179 270 L HN 0.215 nan 8.230 nan 0.000 0.429 271 Y N 2.266 122.608 120.300 0.069 0.000 2.602 271 Y HA 0.383 4.932 4.550 -0.001 0.000 0.330 271 Y C 1.358 177.285 175.900 0.046 0.000 1.114 271 Y CA -0.942 57.172 58.100 0.024 0.000 1.182 271 Y CB 0.944 39.425 38.460 0.035 0.000 1.305 271 Y HN 0.642 nan 8.280 nan 0.000 0.502 272 E N 0.224 120.547 120.200 0.204 0.000 2.118 272 E HA -0.211 4.138 4.350 -0.001 0.000 0.195 272 E C 0.785 177.476 176.600 0.152 0.000 0.992 272 E CA 1.848 58.328 56.400 0.133 0.000 0.804 272 E CB 0.101 29.853 29.700 0.087 0.000 0.741 272 E HN 0.681 nan 8.360 nan 0.000 0.458 273 E N -0.514 119.795 120.200 0.181 0.000 2.385 273 E HA 0.132 4.481 4.350 -0.001 0.000 0.194 273 E C 0.627 177.359 176.600 0.219 0.000 1.013 273 E CA 0.517 57.005 56.400 0.147 0.000 0.866 273 E CB 0.956 30.698 29.700 0.070 0.000 0.832 273 E HN 0.271 nan 8.360 nan 0.000 0.500 274 G N -0.433 108.566 108.800 0.332 0.000 2.441 274 G HA2 0.282 4.241 3.960 -0.001 0.000 0.222 274 G HA3 0.282 4.241 3.960 -0.001 0.000 0.222 274 G C -2.053 173.028 174.900 0.302 0.000 1.254 274 G CA -0.645 44.699 45.100 0.406 0.000 0.959 274 G HN 0.058 nan 8.290 nan 0.000 0.474 275 L N 0.058 121.383 121.223 0.169 0.000 2.422 275 L HA 0.944 5.283 4.340 -0.001 0.000 0.264 275 L C -0.302 176.597 176.870 0.048 0.000 0.984 275 L CA -0.684 54.109 54.840 -0.079 0.000 0.819 275 L CB 2.213 44.023 42.059 -0.415 0.000 1.330 275 L HN 0.842 nan 8.230 nan 0.000 0.410 276 R N 2.981 123.435 120.500 -0.078 0.000 2.750 276 R HA 0.852 5.192 4.340 -0.001 0.000 0.281 276 R C -1.876 174.442 176.300 0.030 0.000 0.972 276 R CA -0.722 55.356 56.100 -0.037 0.000 0.912 276 R CB 2.191 32.527 30.300 0.060 0.000 1.187 276 R HN 0.552 nan 8.270 nan 0.000 0.464 277 V N 4.040 124.004 119.914 0.083 0.000 2.495 277 V HA 0.436 4.555 4.120 -0.001 0.000 0.298 277 V C -0.604 175.564 176.094 0.123 0.000 1.031 277 V CA -0.753 61.664 62.300 0.196 0.000 0.871 277 V CB 1.855 33.964 31.823 0.477 0.000 0.988 277 V HN 0.469 nan 8.190 nan 0.000 0.432 278 V N 6.396 126.417 119.914 0.178 0.000 2.409 278 V HA 0.530 4.649 4.120 -0.001 0.000 0.291 278 V C -0.318 176.020 176.094 0.407 0.000 1.020 278 V CA -0.355 62.076 62.300 0.217 0.000 0.848 278 V CB 1.706 33.605 31.823 0.127 0.000 0.990 278 V HN 0.691 nan 8.190 nan 0.000 0.430 279 I N 5.997 126.905 120.570 0.564 0.000 2.389 279 I HA 0.620 4.789 4.170 -0.001 0.000 0.288 279 I C -0.026 176.417 176.117 0.543 0.000 0.999 279 I CA -0.271 61.337 61.300 0.513 0.000 1.129 279 I CB 1.313 39.596 38.000 0.472 0.000 1.288 279 I HN 0.962 nan 8.210 nan 0.000 0.444 280 H N 1.562 120.790 119.070 0.263 0.000 3.038 280 H HA 0.548 5.103 4.556 -0.001 0.000 0.289 280 H C 0.034 175.452 175.328 0.149 0.000 1.510 280 H CA -0.408 55.776 56.048 0.228 0.000 1.227 280 H CB 1.365 31.241 29.762 0.189 0.000 1.880 280 H HN 0.334 nan 8.280 nan 0.000 0.594 281 T N -2.234 112.339 114.554 0.033 0.000 3.043 281 T HA 0.338 4.687 4.350 -0.001 0.000 0.272 281 T C -0.155 174.554 174.700 0.014 0.000 0.990 281 T CA -0.221 61.874 62.100 -0.008 0.000 0.897 281 T CB -0.235 68.701 68.868 0.112 0.000 1.111 281 T HN 0.394 nan 8.240 nan 0.000 0.529 282 S N 2.745 118.404 115.700 -0.068 0.000 2.508 282 S HA 0.442 4.911 4.470 -0.001 0.000 0.284 282 S C 0.147 174.743 174.600 -0.007 0.000 1.192 282 S CA -0.845 57.239 58.200 -0.194 0.000 1.070 282 S CB 0.746 63.451 63.200 -0.825 0.000 1.004 282 S HN 0.384 nan 8.310 nan 0.000 0.493 283 N N 1.535 120.186 118.700 -0.083 0.000 2.371 283 N HA 0.113 4.852 4.740 -0.001 0.000 0.243 283 N C -0.319 175.300 175.510 0.182 0.000 1.287 283 N CA 0.035 53.082 53.050 -0.004 0.000 0.911 283 N CB 0.413 38.862 38.487 -0.063 0.000 1.142 283 N HN 0.491 nan 8.380 nan 0.000 0.451 284 L N 2.550 123.831 121.223 0.096 0.000 2.648 284 L HA 0.353 4.692 4.340 -0.001 0.000 0.238 284 L C 0.308 177.205 176.870 0.045 0.000 1.316 284 L CA -0.138 54.884 54.840 0.302 0.000 1.241 284 L CB -0.865 41.382 42.059 0.314 0.000 1.499 284 L HN 0.324 nan 8.230 nan 0.000 0.411 285 I N -5.075 115.315 120.570 -0.301 0.000 2.934 285 I HA 0.311 4.480 4.170 -0.001 0.000 0.306 285 I C 1.130 176.624 176.117 -1.038 0.000 1.110 285 I CA -0.888 60.036 61.300 -0.627 0.000 1.019 285 I CB 1.775 39.630 38.000 -0.242 0.000 1.227 285 I HN 0.133 nan 8.210 nan 0.000 0.434 286 H N 3.539 121.855 119.070 -1.257 0.000 2.352 286 H HA -0.125 4.430 4.556 -0.001 0.000 0.299 286 H C 1.810 176.987 175.328 -0.252 0.000 1.097 286 H CA 2.724 58.239 56.048 -0.889 0.000 1.311 286 H CB 0.433 29.878 29.762 -0.529 0.000 1.377 286 H HN 0.857 nan 8.280 nan 0.000 0.504 287 A N 0.457 123.211 122.820 -0.110 0.000 2.019 287 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 287 A C 1.997 179.540 177.584 -0.068 0.000 1.164 287 A CA 1.773 53.805 52.037 -0.008 0.000 0.644 287 A CB -0.346 18.660 19.000 0.010 0.000 0.805 287 A HN 0.439 nan 8.150 nan 0.000 0.449 288 D N -2.287 118.030 120.400 -0.139 0.000 2.317 288 D HA -0.040 4.599 4.640 -0.001 0.000 0.211 288 D C 0.768 176.917 176.300 -0.252 0.000 0.966 288 D CA 0.753 54.600 54.000 -0.256 0.000 0.876 288 D CB -0.090 40.496 40.800 -0.356 0.000 0.927 288 D HN 0.727 nan 8.370 nan 0.000 0.519 289 W N -1.255 119.971 121.300 -0.123 0.000 3.005 289 W HA 0.217 4.876 4.660 -0.001 0.000 0.374 289 W C 1.621 178.182 176.519 0.071 0.000 1.076 289 W CA -0.405 56.950 57.345 0.017 0.000 1.794 289 W CB -0.016 29.511 29.460 0.110 0.000 1.113 289 W HN 0.035 nan 8.180 nan 0.000 0.584 290 H N 0.321 119.397 119.070 0.010 0.000 2.315 290 H HA 0.170 4.725 4.556 -0.002 0.000 0.318 290 H C 1.077 176.410 175.328 0.008 0.000 1.068 290 H CA 1.659 57.681 56.048 -0.043 0.000 1.465 290 H CB 0.287 29.963 29.762 -0.143 0.000 1.475 290 H HN 0.006 nan 8.280 nan 0.000 0.597 291 Q N 0.303 120.018 119.800 -0.142 0.000 2.106 291 Q HA 0.248 4.587 4.340 -0.001 0.000 0.273 291 Q C -0.772 175.151 176.000 -0.128 0.000 0.853 291 Q CA -0.193 55.488 55.803 -0.203 0.000 1.118 291 Q CB 1.416 29.997 28.738 -0.262 0.000 1.240 291 Q HN 0.240 nan 8.270 nan 0.000 0.445 292 K N 0.532 120.864 120.400 -0.112 0.000 2.166 292 K HA 0.445 4.764 4.320 -0.001 0.000 0.245 292 K C -0.320 176.209 176.600 -0.119 0.000 0.967 292 K CA -0.636 55.564 56.287 -0.145 0.000 0.863 292 K CB 1.673 34.074 32.500 -0.165 0.000 1.107 292 K HN -0.154 nan 8.250 nan 0.000 0.436 293 T N 3.216 117.682 114.554 -0.147 0.000 2.737 293 T HA 0.134 4.483 4.350 -0.001 0.000 0.296 293 T C -0.322 174.335 174.700 -0.071 0.000 0.922 293 T CA -0.348 61.709 62.100 -0.072 0.000 1.079 293 T CB 0.318 69.184 68.868 -0.003 0.000 0.892 293 T HN 0.281 nan 8.240 nan 0.000 0.514 294 Q N 1.506 121.280 119.800 -0.043 0.000 2.423 294 Q HA 0.629 4.968 4.340 -0.001 0.000 0.278 294 Q C -0.196 175.820 176.000 0.028 0.000 1.097 294 Q CA -0.962 54.823 55.803 -0.030 0.000 0.809 294 Q CB 2.838 31.460 28.738 -0.193 0.000 1.391 294 Q HN 0.755 nan 8.270 nan 0.000 0.428 295 G N 0.772 109.654 108.800 0.136 0.000 2.420 295 G HA2 0.766 4.725 3.960 -0.001 0.000 0.331 295 G HA3 0.766 4.725 3.960 -0.001 0.000 0.331 295 G C -0.824 174.239 174.900 0.272 0.000 1.168 295 G CA -0.436 44.794 45.100 0.217 0.000 0.936 295 G HN 0.417 nan 8.290 nan 0.000 0.479 296 I N 0.307 121.029 120.570 0.254 0.000 2.533 296 I HA 0.344 4.513 4.170 -0.001 0.000 0.290 296 I C -1.353 175.124 176.117 0.600 0.000 1.056 296 I CA -0.637 60.902 61.300 0.397 0.000 1.057 296 I CB 2.746 40.910 38.000 0.273 0.000 1.240 296 I HN 0.598 nan 8.210 nan 0.000 0.423 297 W N 7.946 129.535 121.300 0.481 0.000 2.429 297 W HA 0.662 5.321 4.660 -0.001 0.000 0.314 297 W C -1.740 175.003 176.519 0.372 0.000 1.062 297 W CA -0.641 57.004 57.345 0.501 0.000 1.211 297 W CB 0.960 30.709 29.460 0.482 0.000 1.305 297 W HN 0.258 nan 8.180 nan 0.000 0.476 298 L N 7.119 128.079 121.223 -0.439 0.000 2.287 298 L HA 0.315 4.654 4.340 -0.001 0.000 0.287 298 L C 0.862 177.023 176.870 -1.180 0.000 1.022 298 L CA -0.803 53.705 54.840 -0.553 0.000 0.814 298 L CB 1.282 43.263 42.059 -0.130 0.000 1.217 298 L HN 0.620 nan 8.230 nan 0.000 0.420 299 S N 4.041 119.007 115.700 -1.224 0.000 2.600 299 S HA 0.465 4.934 4.470 -0.001 0.000 0.265 299 S C -2.396 171.822 174.600 -0.636 0.000 1.325 299 S CA -1.071 56.481 58.200 -1.080 0.000 1.002 299 S CB 0.697 63.465 63.200 -0.720 0.000 0.921 299 S HN 0.319 nan 8.310 nan 0.000 0.554 300 P HA 0.181 nan 4.420 nan 0.000 0.270 300 P C -0.519 176.429 177.300 -0.586 0.000 1.223 300 P CA -0.627 62.212 63.100 -0.435 0.000 0.785 300 P CB 0.162 31.697 31.700 -0.276 0.000 0.923 301 L N 2.957 124.002 121.223 -0.296 0.000 2.500 301 L HA 0.125 4.464 4.340 -0.001 0.000 0.272 301 L C -0.941 175.887 176.870 -0.071 0.000 1.149 301 L CA 0.190 54.943 54.840 -0.146 0.000 0.897 301 L CB -1.199 40.836 42.059 -0.040 0.000 1.178 301 L HN 0.158 nan 8.230 nan 0.000 0.473 302 Y N 7.325 127.700 120.300 0.126 0.000 2.350 302 Y HA 0.440 4.989 4.550 -0.001 0.000 0.340 302 Y C -1.919 174.130 175.900 0.250 0.000 1.006 302 Y CA -2.973 55.223 58.100 0.160 0.000 1.166 302 Y CB 0.088 38.648 38.460 0.167 0.000 1.168 302 Y HN 0.562 nan 8.280 nan 0.000 0.502 303 P HA 0.187 nan 4.420 nan 0.000 0.276 303 P C -0.333 177.086 177.300 0.198 0.000 1.244 303 P CA -0.555 62.694 63.100 0.248 0.000 0.801 303 P CB 1.064 32.849 31.700 0.143 0.000 1.006 304 R N 1.141 121.649 120.500 0.013 0.000 2.590 304 R HA 0.257 4.596 4.340 -0.001 0.000 0.274 304 R C 0.436 176.674 176.300 -0.103 0.000 1.061 304 R CA -0.421 55.521 56.100 -0.264 0.000 1.081 304 R CB -0.087 30.073 30.300 -0.232 0.000 0.984 304 R HN 0.489 nan 8.270 nan 0.000 0.448 305 I N 2.478 122.982 120.570 -0.109 0.000 2.588 305 I HA 0.024 4.193 4.170 -0.001 0.000 0.283 305 I C 0.816 176.902 176.117 -0.052 0.000 1.119 305 I CA -0.014 61.260 61.300 -0.043 0.000 1.419 305 I CB 1.142 39.130 38.000 -0.020 0.000 1.394 305 I HN 0.660 nan 8.210 nan 0.000 0.562 306 A N 4.431 127.229 122.820 -0.035 0.000 2.531 306 A HA 0.260 4.579 4.320 -0.001 0.000 0.236 306 A C 0.513 178.061 177.584 -0.060 0.000 1.062 306 A CA 0.159 52.172 52.037 -0.040 0.000 0.760 306 A CB -0.347 18.636 19.000 -0.029 0.000 0.995 306 A HN 0.875 nan 8.150 nan 0.000 0.501 307 D N 1.071 121.439 120.400 -0.054 0.000 2.533 307 D HA 0.469 5.108 4.640 -0.001 0.000 0.236 307 D C 1.509 177.755 176.300 -0.089 0.000 1.137 307 D CA 0.743 54.706 54.000 -0.061 0.000 0.867 307 D CB -0.181 40.593 40.800 -0.043 0.000 1.170 307 D HN 2.272 nan 8.370 nan 0.000 0.474 308 G N 1.104 109.836 108.800 -0.114 0.000 2.337 308 G HA2 0.214 4.173 3.960 -0.001 0.000 0.290 308 G HA3 0.214 4.173 3.960 -0.001 0.000 0.290 308 G C 0.696 175.395 174.900 -0.334 0.000 1.003 308 G CA 1.562 46.552 45.100 -0.184 0.000 0.825 308 G HN 1.821 nan 8.290 nan 0.000 0.509 309 T N -0.614 113.775 114.554 -0.275 0.000 2.875 309 T HA 0.635 4.984 4.350 -0.001 0.000 0.284 309 T C 0.056 174.553 174.700 -0.339 0.000 0.995 309 T CA -0.386 61.540 62.100 -0.290 0.000 1.060 309 T CB 0.420 69.225 68.868 -0.105 0.000 0.967 309 T HN 0.433 nan 8.240 nan 0.000 0.476 310 H N 1.935 121.013 119.070 0.013 0.000 2.638 310 H HA 0.509 5.064 4.556 -0.001 0.000 0.242 310 H C -0.398 174.943 175.328 0.021 0.000 1.610 310 H CA -0.451 55.606 56.048 0.015 0.000 1.275 310 H CB 0.035 29.805 29.762 0.013 0.000 1.583 310 H HN 0.458 nan 8.280 nan 0.000 0.556 311 K N 0.249 120.701 120.400 0.087 0.000 2.316 311 K HA 0.219 4.538 4.320 -0.001 0.000 0.251 311 K C 0.852 177.498 176.600 0.076 0.000 0.934 311 K CA -0.461 55.872 56.287 0.077 0.000 0.802 311 K CB 1.654 34.188 32.500 0.056 0.000 1.171 311 K HN 0.424 nan 8.250 nan 0.000 0.426 312 S N 1.387 117.135 115.700 0.079 0.000 2.368 312 S HA -0.005 4.464 4.470 -0.001 0.000 0.224 312 S C 1.442 176.093 174.600 0.085 0.000 1.029 312 S CA 0.820 59.071 58.200 0.085 0.000 0.988 312 S CB -0.483 62.766 63.200 0.081 0.000 0.838 312 S HN 1.009 nan 8.310 nan 0.000 0.462 313 G N 0.736 109.580 108.800 0.073 0.000 2.160 313 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.251 313 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.251 313 G C -0.190 174.744 174.900 0.057 0.000 1.008 313 G CA 0.430 45.569 45.100 0.064 0.000 0.724 313 G HN 0.804 nan 8.290 nan 0.000 0.514 314 E N 0.737 120.982 120.200 0.074 0.000 2.242 314 E HA 0.689 5.038 4.350 -0.001 0.000 0.275 314 E C 0.686 177.336 176.600 0.084 0.000 1.002 314 E CA 0.091 56.545 56.400 0.090 0.000 0.841 314 E CB 1.035 30.805 29.700 0.117 0.000 1.109 314 E HN 0.588 nan 8.360 nan 0.000 0.394 315 S N 3.225 118.975 115.700 0.084 0.000 2.687 315 S HA 0.459 4.928 4.470 -0.001 0.000 0.283 315 S C -1.687 172.903 174.600 -0.018 0.000 1.170 315 S CA -1.066 57.153 58.200 0.031 0.000 1.008 315 S CB 1.224 64.429 63.200 0.008 0.000 1.026 315 S HN 0.515 nan 8.310 nan 0.000 0.541 316 P HA -0.072 nan 4.420 nan 0.000 0.221 316 P C 1.228 178.278 177.300 -0.417 0.000 1.145 316 P CA 1.448 64.442 63.100 -0.178 0.000 0.795 316 P CB -0.612 31.018 31.700 -0.117 0.000 0.775 317 T N -5.927 108.357 114.554 -0.449 0.000 3.081 317 T HA 0.042 4.391 4.350 -0.001 0.000 0.250 317 T C 0.581 175.092 174.700 -0.315 0.000 1.100 317 T CA 0.081 61.738 62.100 -0.738 0.000 1.038 317 T CB -1.136 67.040 68.868 -1.152 0.000 0.962 317 T HN 0.266 nan 8.240 nan 0.000 0.516 318 H N -1.664 117.385 119.070 -0.036 0.000 3.109 318 H HA -0.188 4.367 4.556 -0.002 0.000 0.245 318 H C 0.686 176.033 175.328 0.032 0.000 1.187 318 H CA 0.350 56.410 56.048 0.020 0.000 1.136 318 H CB -2.283 27.500 29.762 0.035 0.000 1.243 318 H HN 0.396 nan 8.280 nan 0.000 0.328 319 F N 1.948 121.889 119.950 -0.015 0.000 2.115 319 F HA -0.262 4.264 4.527 -0.001 0.000 0.300 319 F C 2.440 178.243 175.800 0.005 0.000 1.092 319 F CA 2.446 60.429 58.000 -0.028 0.000 1.245 319 F CB -0.066 38.905 39.000 -0.048 0.000 0.995 319 F HN 0.211 nan 8.300 nan 0.000 0.481 320 K N 0.129 120.625 120.400 0.160 0.000 2.001 320 K HA -0.129 4.190 4.320 -0.001 0.000 0.208 320 K C 2.276 178.858 176.600 -0.030 0.000 1.048 320 K CA 1.256 57.577 56.287 0.056 0.000 0.932 320 K CB -0.528 32.007 32.500 0.058 0.000 0.715 320 K HN 0.261 nan 8.250 nan 0.000 0.437 321 A N 1.400 124.223 122.820 0.004 0.000 1.940 321 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 321 A C 1.716 179.278 177.584 -0.037 0.000 1.176 321 A CA 2.043 54.071 52.037 -0.015 0.000 0.631 321 A CB -0.892 18.095 19.000 -0.022 0.000 0.814 321 A HN 0.589 nan 8.150 nan 0.000 0.446 322 N N -0.752 117.908 118.700 -0.067 0.000 2.188 322 N HA -0.088 4.651 4.740 -0.001 0.000 0.184 322 N C 1.632 177.087 175.510 -0.092 0.000 1.018 322 N CA 1.082 54.075 53.050 -0.095 0.000 0.858 322 N CB -0.161 38.251 38.487 -0.124 0.000 0.989 322 N HN 0.422 nan 8.380 nan 0.000 0.426 323 L N 1.304 122.389 121.223 -0.230 0.000 2.072 323 L HA 0.033 4.372 4.340 -0.001 0.000 0.205 323 L C 1.765 178.659 176.870 0.040 0.000 1.079 323 L CA 1.249 55.980 54.840 -0.182 0.000 0.752 323 L CB -0.289 41.548 42.059 -0.370 0.000 0.906 323 L HN 0.145 nan 8.230 nan 0.000 0.436 324 I N -0.990 119.580 120.570 -0.001 0.000 2.226 324 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 324 I C 2.389 178.581 176.117 0.125 0.000 1.100 324 I CA 1.346 62.665 61.300 0.031 0.000 1.374 324 I CB -0.443 37.508 38.000 -0.082 0.000 1.057 324 I HN 0.225 nan 8.210 nan 0.000 0.413 325 S N 0.060 115.843 115.700 0.138 0.000 2.359 325 S HA -0.264 4.205 4.470 -0.001 0.000 0.224 325 S C 1.944 176.790 174.600 0.410 0.000 1.035 325 S CA 1.542 59.878 58.200 0.227 0.000 1.018 325 S CB -0.557 62.730 63.200 0.144 0.000 0.876 325 S HN 0.442 nan 8.310 nan 0.000 0.448 326 Y N 2.324 122.829 120.300 0.342 0.000 2.081 326 Y HA -0.189 4.360 4.550 -0.002 0.000 0.280 326 Y C 1.915 178.044 175.900 0.380 0.000 1.163 326 Y CA 1.541 59.882 58.100 0.401 0.000 1.135 326 Y CB -0.577 38.041 38.460 0.262 0.000 0.970 326 Y HN 0.151 nan 8.280 nan 0.000 0.498 327 L N -1.011 120.368 121.223 0.261 0.000 2.141 327 L HA -0.211 4.128 4.340 -0.001 0.000 0.209 327 L C 2.289 179.291 176.870 0.220 0.000 1.094 327 L CA 1.643 56.594 54.840 0.185 0.000 0.763 327 L CB -0.857 41.303 42.059 0.169 0.000 0.908 327 L HN 0.206 nan 8.230 nan 0.000 0.437 328 T N -0.048 114.630 114.554 0.206 0.000 2.833 328 T HA -0.127 4.222 4.350 -0.001 0.000 0.269 328 T C 1.993 176.807 174.700 0.191 0.000 1.054 328 T CA 1.175 63.389 62.100 0.191 0.000 1.135 328 T CB -0.146 68.830 68.868 0.180 0.000 0.869 328 T HN 0.451 nan 8.240 nan 0.000 0.466 329 A N 0.222 123.146 122.820 0.173 0.000 2.070 329 A HA -0.050 4.269 4.320 -0.001 0.000 0.220 329 A C 1.802 179.439 177.584 0.089 0.000 1.159 329 A CA 1.058 53.139 52.037 0.073 0.000 0.656 329 A CB -0.811 18.104 19.000 -0.141 0.000 0.800 329 A HN 0.564 nan 8.150 nan 0.000 0.453 330 Y N -1.124 119.191 120.300 0.025 0.000 2.439 330 Y HA -0.030 4.519 4.550 -0.001 0.000 0.292 330 Y C 1.082 177.012 175.900 0.050 0.000 1.130 330 Y CA 0.649 58.786 58.100 0.062 0.000 1.254 330 Y CB -0.639 37.828 38.460 0.012 0.000 1.000 330 Y HN 0.483 nan 8.280 nan 0.000 0.554 331 N N -0.744 118.081 118.700 0.209 0.000 2.727 331 N HA -0.164 4.575 4.740 -0.001 0.000 0.249 331 N C -0.982 174.600 175.510 0.119 0.000 1.048 331 N CA 0.418 53.550 53.050 0.137 0.000 0.714 331 N CB -0.788 37.759 38.487 0.101 0.000 0.959 331 N HN 0.332 nan 8.380 nan 0.000 0.544 332 A N -0.174 122.721 122.820 0.125 0.000 2.343 332 A HA 0.645 4.964 4.320 -0.001 0.000 0.316 332 A C -1.307 176.317 177.584 0.066 0.000 1.104 332 A CA -1.310 50.776 52.037 0.081 0.000 0.768 332 A CB 1.303 20.340 19.000 0.062 0.000 1.213 332 A HN 0.042 nan 8.150 nan 0.000 0.456 333 P HA -0.192 nan 4.420 nan 0.000 0.215 333 P C 1.530 178.862 177.300 0.053 0.000 1.153 333 P CA 2.159 65.288 63.100 0.049 0.000 0.853 333 P CB -0.013 31.709 31.700 0.037 0.000 0.788 334 S N -0.453 115.276 115.700 0.047 0.000 2.442 334 S HA -0.071 4.398 4.470 -0.001 0.000 0.236 334 S C 2.072 176.764 174.600 0.152 0.000 1.007 334 S CA 0.800 59.044 58.200 0.073 0.000 0.965 334 S CB -1.446 61.779 63.200 0.042 0.000 0.773 334 S HN 0.100 nan 8.310 nan 0.000 0.504 335 L N 0.035 121.324 121.223 0.111 0.000 2.307 335 L HA 0.178 4.517 4.340 -0.001 0.000 0.211 335 L C 2.690 179.680 176.870 0.200 0.000 1.099 335 L CA 0.686 55.627 54.840 0.168 0.000 0.816 335 L CB -0.330 41.739 42.059 0.016 0.000 0.952 335 L HN 0.240 nan 8.230 nan 0.000 0.455 336 K N 1.379 121.860 120.400 0.135 0.000 2.063 336 K HA -0.205 4.114 4.320 -0.001 0.000 0.208 336 K C 2.113 178.779 176.600 0.110 0.000 1.048 336 K CA 2.110 58.472 56.287 0.124 0.000 0.928 336 K CB -0.403 32.152 32.500 0.093 0.000 0.713 336 K HN 0.309 nan 8.250 nan 0.000 0.442 337 E N -0.554 119.682 120.200 0.060 0.000 2.118 337 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 337 E C 2.063 178.610 176.600 -0.087 0.000 0.992 337 E CA 1.847 58.218 56.400 -0.048 0.000 0.804 337 E CB -1.241 28.371 29.700 -0.145 0.000 0.741 337 E HN 0.639 nan 8.360 nan 0.000 0.458 338 W N -0.344 120.992 121.300 0.060 0.000 2.418 338 W HA 0.146 4.805 4.660 -0.002 0.000 0.292 338 W C 2.305 178.870 176.519 0.077 0.000 1.213 338 W CA 0.807 58.196 57.345 0.074 0.000 1.283 338 W CB -0.096 29.422 29.460 0.097 0.000 1.119 338 W HN 0.212 nan 8.180 nan 0.000 0.542 339 I N 0.205 120.941 120.570 0.276 0.000 2.226 339 I HA -0.319 3.850 4.170 -0.001 0.000 0.245 339 I C 1.825 178.045 176.117 0.172 0.000 1.100 339 I CA 1.414 62.816 61.300 0.171 0.000 1.374 339 I CB -0.413 37.682 38.000 0.158 0.000 1.057 339 I HN -0.106 nan 8.210 nan 0.000 0.413 340 D N 0.109 120.624 120.400 0.191 0.000 2.178 340 D HA -0.111 4.528 4.640 -0.001 0.000 0.202 340 D C 2.381 178.786 176.300 0.175 0.000 0.974 340 D CA 0.976 55.101 54.000 0.208 0.000 0.841 340 D CB -0.207 40.659 40.800 0.109 0.000 0.953 340 D HN 0.136 nan 8.370 nan 0.000 0.478 341 V N 1.190 121.172 119.914 0.114 0.000 2.295 341 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 341 V C 2.485 178.756 176.094 0.296 0.000 1.049 341 V CA 1.180 63.572 62.300 0.153 0.000 1.024 341 V CB -0.321 31.501 31.823 -0.002 0.000 0.648 341 V HN 0.173 nan 8.190 nan 0.000 0.447 342 I N -1.077 119.626 120.570 0.222 0.000 2.286 342 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 342 I C 2.510 178.720 176.117 0.156 0.000 1.115 342 I CA 1.272 62.675 61.300 0.172 0.000 1.392 342 I CB -0.637 37.417 38.000 0.090 0.000 1.065 342 I HN 0.366 nan 8.210 nan 0.000 0.418 343 H N 1.383 120.542 119.070 0.148 0.000 2.390 343 H HA -0.189 4.366 4.556 -0.002 0.000 0.298 343 H C 2.323 177.705 175.328 0.091 0.000 1.106 343 H CA 2.050 58.160 56.048 0.103 0.000 1.297 343 H CB -0.148 29.661 29.762 0.078 0.000 1.375 343 H HN 0.381 nan 8.280 nan 0.000 0.509 344 K N 0.889 121.430 120.400 0.235 0.000 2.487 344 K HA 0.007 4.327 4.320 -0.001 0.000 0.192 344 K C 0.212 176.777 176.600 -0.059 0.000 1.027 344 K CA 0.457 56.789 56.287 0.075 0.000 1.054 344 K CB -0.351 32.161 32.500 0.020 0.000 0.824 344 K HN 0.406 nan 8.250 nan 0.000 0.510 345 H N -0.656 118.465 119.070 0.084 0.000 2.567 345 H HA 0.442 4.997 4.556 -0.002 0.000 0.345 345 H C -1.150 174.200 175.328 0.037 0.000 1.169 345 H CA -0.979 55.116 56.048 0.079 0.000 1.227 345 H CB 1.726 31.557 29.762 0.115 0.000 1.607 345 H HN 0.251 nan 8.280 nan 0.000 0.534 346 D N 1.946 122.444 120.400 0.163 0.000 2.396 346 D HA 0.103 4.742 4.640 -0.001 0.000 0.225 346 D C -0.456 175.864 176.300 0.033 0.000 1.121 346 D CA -0.296 53.760 54.000 0.093 0.000 0.853 346 D CB 0.619 41.484 40.800 0.107 0.000 1.043 346 D HN 0.296 nan 8.370 nan 0.000 0.500 347 L N 3.064 124.212 121.223 -0.125 0.000 2.872 347 L HA 0.106 4.445 4.340 -0.001 0.000 0.245 347 L C 2.112 178.964 176.870 -0.031 0.000 1.211 347 L CA 0.072 54.682 54.840 -0.384 0.000 1.013 347 L CB -0.214 41.516 42.059 -0.549 0.000 1.326 347 L HN 0.382 nan 8.230 nan 0.000 0.525 348 S N -1.403 114.329 115.700 0.054 0.000 2.419 348 S HA -0.117 4.352 4.470 -0.001 0.000 0.233 348 S C 1.508 176.157 174.600 0.082 0.000 1.016 348 S CA 0.832 59.073 58.200 0.068 0.000 0.974 348 S CB -0.145 63.095 63.200 0.067 0.000 0.786 348 S HN 0.412 nan 8.310 nan 0.000 0.492 349 E N 1.679 121.961 120.200 0.136 0.000 2.482 349 E HA 0.075 4.425 4.350 -0.001 0.000 0.196 349 E C 0.057 176.730 176.600 0.122 0.000 1.047 349 E CA 0.219 56.692 56.400 0.123 0.000 0.869 349 E CB -0.528 29.250 29.700 0.129 0.000 0.836 349 E HN 0.494 nan 8.360 nan 0.000 0.520 350 T N 3.443 118.079 114.554 0.137 0.000 2.871 350 T HA 0.003 4.352 4.350 -0.001 0.000 0.296 350 T C 0.983 175.668 174.700 -0.026 0.000 0.998 350 T CA 0.085 62.221 62.100 0.060 0.000 1.162 350 T CB 0.155 68.962 68.868 -0.103 0.000 0.947 350 T HN 0.220 nan 8.240 nan 0.000 0.536 351 N N 1.121 119.822 118.700 0.001 0.000 2.200 351 N HA 0.138 4.877 4.740 -0.001 0.000 0.224 351 N C -0.079 175.371 175.510 -0.099 0.000 1.179 351 N CA -0.433 52.597 53.050 -0.033 0.000 0.877 351 N CB 0.002 38.530 38.487 0.068 0.000 1.072 351 N HN 0.472 nan 8.380 nan 0.000 0.519 352 V N -2.942 116.825 119.914 -0.246 0.000 3.019 352 V HA 0.655 4.774 4.120 -0.001 0.000 0.317 352 V C -0.903 174.968 176.094 -0.372 0.000 1.094 352 V CA -1.217 60.861 62.300 -0.371 0.000 1.000 352 V CB 1.036 32.393 31.823 -0.775 0.000 1.060 352 V HN -0.023 nan 8.190 nan 0.000 0.443 353 Y N 1.733 121.934 120.300 -0.165 0.000 2.323 353 Y HA 0.643 5.192 4.550 -0.001 0.000 0.331 353 Y C 0.045 175.896 175.900 -0.082 0.000 1.092 353 Y CA -0.530 57.522 58.100 -0.080 0.000 1.150 353 Y CB 1.763 40.154 38.460 -0.115 0.000 1.200 353 Y HN 0.669 nan 8.280 nan 0.000 0.472 354 L N 5.074 126.349 121.223 0.087 0.000 2.319 354 L HA 0.369 4.709 4.340 -0.001 0.000 0.280 354 L C -0.753 176.090 176.870 -0.044 0.000 1.099 354 L CA 0.153 54.955 54.840 -0.063 0.000 0.828 354 L CB -0.021 41.858 42.059 -0.300 0.000 1.150 354 L HN 0.460 nan 8.230 nan 0.000 0.442 355 I N 5.370 125.909 120.570 -0.053 0.000 2.382 355 I HA 0.424 4.593 4.170 -0.001 0.000 0.285 355 I C 0.448 176.546 176.117 -0.032 0.000 1.007 355 I CA -0.407 60.878 61.300 -0.025 0.000 1.142 355 I CB 1.308 39.309 38.000 0.001 0.000 1.289 355 I HN 0.701 nan 8.210 nan 0.000 0.453 356 G N 3.627 112.475 108.800 0.081 0.000 2.432 356 G HA2 0.642 4.601 3.960 -0.001 0.000 0.331 356 G HA3 0.642 4.601 3.960 -0.001 0.000 0.331 356 G C -0.964 174.107 174.900 0.286 0.000 1.170 356 G CA -0.348 44.856 45.100 0.173 0.000 0.943 356 G HN 0.492 nan 8.290 nan 0.000 0.483 357 S N -0.664 115.111 115.700 0.126 0.000 2.503 357 S HA 0.791 5.260 4.470 -0.001 0.000 0.301 357 S C -0.371 174.108 174.600 -0.201 0.000 1.087 357 S CA -0.526 57.673 58.200 -0.003 0.000 1.042 357 S CB 1.999 65.147 63.200 -0.088 0.000 1.043 357 S HN 0.729 nan 8.310 nan 0.000 0.489 358 T N 2.758 116.961 114.554 -0.586 0.000 2.916 358 T HA 0.581 4.930 4.350 -0.001 0.000 0.305 358 T C -3.057 171.294 174.700 -0.583 0.000 1.119 358 T CA -2.130 59.447 62.100 -0.872 0.000 1.008 358 T CB 1.315 69.388 68.868 -1.325 0.000 1.129 358 T HN 0.169 nan 8.240 nan 0.000 0.480 359 P HA 0.522 nan 4.420 nan 0.000 0.267 359 P C -0.028 177.151 177.300 -0.201 0.000 1.205 359 P CA 0.523 63.407 63.100 -0.360 0.000 0.765 359 P CB 0.686 32.133 31.700 -0.423 0.000 0.828 360 G N 2.423 111.113 108.800 -0.184 0.000 2.343 360 G HA2 0.261 4.220 3.960 -0.001 0.000 0.289 360 G HA3 0.261 4.220 3.960 -0.001 0.000 0.289 360 G C -1.754 172.749 174.900 -0.663 0.000 1.295 360 G CA -0.895 43.892 45.100 -0.522 0.000 0.869 360 G HN 0.396 nan 8.290 nan 0.000 0.522 361 R N -0.413 119.557 120.500 -0.884 0.000 2.439 361 R HA 0.578 4.917 4.340 -0.001 0.000 0.310 361 R C -1.551 174.317 176.300 -0.720 0.000 0.955 361 R CA -0.461 55.304 56.100 -0.558 0.000 0.853 361 R CB 1.524 31.668 30.300 -0.260 0.000 1.171 361 R HN 0.270 nan 8.270 nan 0.000 0.449 362 F N 1.685 121.666 119.950 0.052 0.000 2.449 362 F HA 0.401 4.927 4.527 -0.002 0.000 0.342 362 F C 0.430 176.228 175.800 -0.004 0.000 1.127 362 F CA -0.658 57.377 58.000 0.060 0.000 0.975 362 F CB 1.797 40.886 39.000 0.149 0.000 1.146 362 F HN 0.221 nan 8.300 nan 0.000 0.444 363 Q N 0.970 120.841 119.800 0.118 0.000 2.416 363 Q HA 0.680 5.019 4.340 -0.001 0.000 0.279 363 Q C 0.623 176.632 176.000 0.016 0.000 1.101 363 Q CA -0.470 55.350 55.803 0.028 0.000 0.830 363 Q CB 2.588 31.328 28.738 0.003 0.000 1.402 363 Q HN 0.866 nan 8.270 nan 0.000 0.445 364 G N 0.891 109.674 108.800 -0.029 0.000 2.591 364 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.298 364 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.298 364 G C 0.834 175.708 174.900 -0.044 0.000 1.195 364 G CA 0.648 45.728 45.100 -0.033 0.000 0.989 364 G HN 0.870 nan 8.290 nan 0.000 0.551 365 S N -0.291 115.393 115.700 -0.026 0.000 2.481 365 S HA 0.049 4.518 4.470 -0.001 0.000 0.231 365 S C 2.008 176.577 174.600 -0.051 0.000 0.996 365 S CA 1.782 59.956 58.200 -0.042 0.000 0.942 365 S CB 0.147 63.329 63.200 -0.030 0.000 0.768 365 S HN 0.692 nan 8.310 nan 0.000 0.520 366 Q N 0.707 120.510 119.800 0.005 0.000 2.398 366 Q HA 0.184 4.523 4.340 -0.001 0.000 0.204 366 Q C 2.042 178.043 176.000 0.002 0.000 0.932 366 Q CA 0.281 56.109 55.803 0.041 0.000 0.916 366 Q CB -0.031 28.862 28.738 0.258 0.000 1.024 366 Q HN 0.526 nan 8.270 nan 0.000 0.504 367 K N 0.815 121.204 120.400 -0.019 0.000 2.211 367 K HA -0.178 4.141 4.320 -0.001 0.000 0.204 367 K C 0.365 176.860 176.600 -0.175 0.000 1.047 367 K CA 1.177 57.409 56.287 -0.092 0.000 0.935 367 K CB 0.252 32.608 32.500 -0.241 0.000 0.728 367 K HN 0.151 nan 8.250 nan 0.000 0.452 368 D N 0.099 120.388 120.400 -0.185 0.000 2.349 368 D HA 0.002 4.641 4.640 -0.001 0.000 0.214 368 D C 0.876 177.013 176.300 -0.272 0.000 1.063 368 D CA 0.149 54.052 54.000 -0.161 0.000 0.847 368 D CB 0.194 40.913 40.800 -0.136 0.000 0.933 368 D HN 0.174 nan 8.370 nan 0.000 0.513 369 N N -0.240 118.164 118.700 -0.493 0.000 2.354 369 N HA -0.039 4.700 4.740 -0.001 0.000 0.179 369 N C 0.023 174.865 175.510 -1.113 0.000 1.021 369 N CA 0.590 53.046 53.050 -0.989 0.000 0.887 369 N CB 0.359 37.930 38.487 -1.527 0.000 0.974 369 N HN 0.277 nan 8.380 nan 0.000 0.437 370 W N -0.754 120.405 121.300 -0.235 0.000 3.029 370 W HA 0.596 5.255 4.660 -0.002 0.000 0.339 370 W C 0.917 177.395 176.519 -0.070 0.000 1.198 370 W CA -0.744 56.474 57.345 -0.211 0.000 1.148 370 W CB 0.333 29.535 29.460 -0.430 0.000 1.451 370 W HN 0.102 nan 8.180 nan 0.000 0.564 371 G N 0.899 109.853 108.800 0.257 0.000 2.574 371 G HA2 -0.460 3.499 3.960 -0.001 0.000 0.282 371 G HA3 -0.460 3.499 3.960 -0.001 0.000 0.282 371 G C 0.547 175.683 174.900 0.393 0.000 1.257 371 G CA 1.291 46.576 45.100 0.308 0.000 0.956 371 G HN 1.301 nan 8.290 nan 0.000 0.560 372 H N -1.327 118.020 119.070 0.461 0.000 2.495 372 H HA 0.328 4.883 4.556 -0.002 0.000 0.287 372 H C 2.313 177.557 175.328 -0.141 0.000 1.033 372 H CA 1.736 57.854 56.048 0.116 0.000 1.307 372 H CB -0.294 29.389 29.762 -0.132 0.000 1.401 372 H HN 0.386 nan 8.280 nan 0.000 0.555 373 F N 0.882 120.628 119.950 -0.340 0.000 2.186 373 F HA -0.035 4.491 4.527 -0.001 0.000 0.299 373 F C 2.768 178.474 175.800 -0.158 0.000 1.090 373 F CA 1.051 58.914 58.000 -0.229 0.000 1.307 373 F CB -0.055 38.800 39.000 -0.241 0.000 1.019 373 F HN 0.139 nan 8.300 nan 0.000 0.489 374 R N 0.964 121.483 120.500 0.031 0.000 2.080 374 R HA -0.200 4.139 4.340 -0.001 0.000 0.236 374 R C 2.071 178.317 176.300 -0.090 0.000 1.137 374 R CA 1.623 57.690 56.100 -0.056 0.000 0.943 374 R CB -1.124 29.136 30.300 -0.066 0.000 0.846 374 R HN 0.281 nan 8.270 nan 0.000 0.431 375 L N 1.218 122.396 121.223 -0.075 0.000 2.013 375 L HA -0.186 4.154 4.340 -0.001 0.000 0.212 375 L C 2.243 178.945 176.870 -0.282 0.000 1.073 375 L CA 2.268 56.986 54.840 -0.203 0.000 0.753 375 L CB -0.751 41.184 42.059 -0.207 0.000 0.890 375 L HN 0.358 nan 8.230 nan 0.000 0.432 376 K N -0.560 119.706 120.400 -0.223 0.000 2.026 376 K HA -0.282 4.037 4.320 -0.001 0.000 0.208 376 K C 2.301 178.799 176.600 -0.170 0.000 1.048 376 K CA 1.781 57.941 56.287 -0.213 0.000 0.929 376 K CB -0.156 32.245 32.500 -0.165 0.000 0.713 376 K HN 0.191 nan 8.250 nan 0.000 0.439 377 K N 1.231 121.562 120.400 -0.115 0.000 2.063 377 K HA -0.117 4.202 4.320 -0.001 0.000 0.208 377 K C 1.947 178.442 176.600 -0.176 0.000 1.048 377 K CA 1.482 57.698 56.287 -0.119 0.000 0.928 377 K CB -0.366 32.080 32.500 -0.089 0.000 0.713 377 K HN 0.225 nan 8.250 nan 0.000 0.442 378 L N 0.092 121.192 121.223 -0.205 0.000 2.056 378 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 378 L C 2.354 179.050 176.870 -0.290 0.000 1.078 378 L CA 1.051 55.745 54.840 -0.243 0.000 0.749 378 L CB -0.389 41.451 42.059 -0.365 0.000 0.901 378 L HN 0.167 nan 8.230 nan 0.000 0.433 379 L N -0.161 120.860 121.223 -0.337 0.000 2.093 379 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 379 L C 2.712 179.437 176.870 -0.243 0.000 1.085 379 L CA 1.226 55.864 54.840 -0.336 0.000 0.755 379 L CB -0.551 41.261 42.059 -0.412 0.000 0.904 379 L HN 0.289 nan 8.230 nan 0.000 0.435 380 K N 0.280 120.546 120.400 -0.222 0.000 2.026 380 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 380 K C 1.466 177.927 176.600 -0.232 0.000 1.048 380 K CA 1.987 58.160 56.287 -0.191 0.000 0.929 380 K CB 0.029 32.436 32.500 -0.154 0.000 0.713 380 K HN 0.209 nan 8.250 nan 0.000 0.439 381 D N -0.629 119.573 120.400 -0.330 0.000 2.249 381 D HA -0.048 4.591 4.640 -0.001 0.000 0.205 381 D C 1.033 176.936 176.300 -0.661 0.000 0.962 381 D CA 0.969 54.646 54.000 -0.539 0.000 0.860 381 D CB 0.214 40.546 40.800 -0.780 0.000 0.955 381 D HN 0.370 nan 8.370 nan 0.000 0.505 382 H N -1.327 117.631 119.070 -0.187 0.000 3.078 382 H HA 0.593 5.149 4.556 -0.001 0.000 0.263 382 H C -0.068 175.174 175.328 -0.142 0.000 1.177 382 H CA -0.107 55.841 56.048 -0.167 0.000 1.128 382 H CB 0.965 30.563 29.762 -0.273 0.000 1.623 382 H HN -0.021 nan 8.280 nan 0.000 0.592 383 A N 1.099 123.869 122.820 -0.083 0.000 2.430 383 A HA 0.704 5.023 4.320 -0.001 0.000 0.300 383 A C -0.254 177.267 177.584 -0.105 0.000 1.124 383 A CA -0.545 51.443 52.037 -0.082 0.000 0.766 383 A CB 1.550 20.497 19.000 -0.088 0.000 1.328 383 A HN 0.170 nan 8.150 nan 0.000 0.424 384 S N -0.055 115.576 115.700 -0.115 0.000 2.570 384 S HA 0.729 5.199 4.470 -0.001 0.000 0.286 384 S C -0.269 174.225 174.600 -0.177 0.000 1.099 384 S CA -0.483 57.640 58.200 -0.128 0.000 0.913 384 S CB 1.343 64.480 63.200 -0.104 0.000 1.085 384 S HN 1.046 nan 8.310 nan 0.000 0.480 385 S N 3.137 118.733 115.700 -0.174 0.000 2.592 385 S HA 0.595 5.065 4.470 -0.001 0.000 0.271 385 S C 0.326 174.784 174.600 -0.237 0.000 1.326 385 S CA -0.852 57.214 58.200 -0.224 0.000 1.024 385 S CB 0.232 63.329 63.200 -0.172 0.000 0.921 385 S HN 0.874 nan 8.310 nan 0.000 0.527 386 M N -0.713 118.690 119.600 -0.328 0.000 2.762 386 M HA 0.683 5.162 4.480 -0.001 0.000 0.306 386 M C -3.262 172.943 176.300 -0.159 0.000 1.223 386 M CA -2.737 52.416 55.300 -0.245 0.000 0.896 386 M CB -0.919 31.485 32.600 -0.327 0.000 1.684 386 M HN 0.161 nan 8.290 nan 0.000 0.491 387 P HA 0.333 nan 4.420 nan 0.000 0.271 387 P C -0.833 176.481 177.300 0.024 0.000 1.218 387 P CA 0.431 63.519 63.100 -0.021 0.000 0.780 387 P CB 0.073 31.776 31.700 0.005 0.000 0.901 388 N N -0.006 118.712 118.700 0.030 0.000 2.741 388 N HA -0.244 4.495 4.740 -0.001 0.000 0.250 388 N C 0.912 176.500 175.510 0.131 0.000 1.115 388 N CA 0.469 53.570 53.050 0.084 0.000 0.724 388 N CB -1.303 37.256 38.487 0.121 0.000 1.090 388 N HN 0.492 nan 8.380 nan 0.000 0.558 389 A N 0.300 123.111 122.820 -0.015 0.000 1.978 389 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 389 A C 1.876 179.484 177.584 0.039 0.000 1.170 389 A CA 1.925 53.890 52.037 -0.120 0.000 0.636 389 A CB -0.269 18.604 19.000 -0.211 0.000 0.810 389 A HN 0.552 nan 8.150 nan 0.000 0.448 390 E N 0.225 120.451 120.200 0.042 0.000 2.333 390 E HA -0.063 4.286 4.350 -0.001 0.000 0.198 390 E C 1.765 178.420 176.600 0.092 0.000 1.007 390 E CA 1.182 57.612 56.400 0.050 0.000 0.845 390 E CB -0.314 29.402 29.700 0.027 0.000 0.766 390 E HN 0.488 nan 8.360 nan 0.000 0.507 391 S N -0.406 115.386 115.700 0.153 0.000 2.503 391 S HA 0.038 4.507 4.470 -0.001 0.000 0.217 391 S C -0.311 174.362 174.600 0.122 0.000 0.999 391 S CA -0.313 57.961 58.200 0.124 0.000 0.914 391 S CB 0.013 63.270 63.200 0.094 0.000 0.782 391 S HN 0.294 nan 8.310 nan 0.000 0.520 392 W N 3.603 124.843 121.300 -0.100 0.000 2.446 392 W HA 0.331 4.990 4.660 -0.001 0.000 0.316 392 W C -2.721 173.720 176.519 -0.130 0.000 1.376 392 W CA -2.579 54.674 57.345 -0.154 0.000 1.300 392 W CB -0.649 28.724 29.460 -0.145 0.000 1.351 392 W HN 0.052 nan 8.180 nan 0.000 0.530 393 P HA 0.065 nan 4.420 nan 0.000 0.271 393 P C -0.506 176.825 177.300 0.051 0.000 1.233 393 P CA -0.212 62.928 63.100 0.066 0.000 0.789 393 P CB 0.686 32.432 31.700 0.077 0.000 0.951 394 V N 1.610 121.590 119.914 0.111 0.000 2.581 394 V HA 0.385 4.505 4.120 -0.001 0.000 0.303 394 V C -0.005 176.179 176.094 0.150 0.000 1.041 394 V CA -0.498 61.836 62.300 0.056 0.000 0.907 394 V CB 2.033 33.879 31.823 0.039 0.000 0.994 394 V HN 0.193 nan 8.190 nan 0.000 0.442 395 V N 2.899 122.859 119.914 0.077 0.000 2.588 395 V HA 0.849 4.968 4.120 -0.001 0.000 0.304 395 V C 0.359 176.530 176.094 0.129 0.000 1.042 395 V CA -0.315 62.064 62.300 0.132 0.000 0.877 395 V CB 1.909 33.781 31.823 0.081 0.000 0.996 395 V HN 0.995 nan 8.190 nan 0.000 0.425 396 G N 2.955 111.862 108.800 0.179 0.000 2.542 396 G HA2 0.659 4.618 3.960 -0.001 0.000 0.311 396 G HA3 0.659 4.618 3.960 -0.001 0.000 0.311 396 G C -1.437 173.471 174.900 0.013 0.000 1.298 396 G CA -0.361 44.805 45.100 0.111 0.000 0.973 396 G HN 0.477 nan 8.290 nan 0.000 0.487 397 Q N 1.182 120.844 119.800 -0.229 0.000 2.289 397 Q HA 0.656 4.995 4.340 -0.001 0.000 0.270 397 Q C -1.839 174.033 176.000 -0.214 0.000 1.038 397 Q CA -0.704 54.887 55.803 -0.354 0.000 0.812 397 Q CB 2.201 30.728 28.738 -0.351 0.000 1.300 397 Q HN 0.713 nan 8.270 nan 0.000 0.427 398 F N -0.241 119.624 119.950 -0.141 0.000 2.817 398 F HA 0.526 5.052 4.527 -0.001 0.000 0.317 398 F C -0.021 175.762 175.800 -0.027 0.000 1.168 398 F CA -0.396 57.560 58.000 -0.072 0.000 0.911 398 F CB 0.941 39.943 39.000 0.002 0.000 1.337 398 F HN 0.308 nan 8.300 nan 0.000 0.464 399 S N -0.933 114.893 115.700 0.209 0.000 2.733 399 S HA 0.482 4.951 4.470 -0.001 0.000 0.247 399 S C -0.205 174.547 174.600 0.253 0.000 1.043 399 S CA 0.327 58.597 58.200 0.118 0.000 1.066 399 S CB 0.108 63.224 63.200 -0.140 0.000 1.045 399 S HN 1.020 nan 8.310 nan 0.000 0.586 400 S N 0.412 116.249 115.700 0.228 0.000 2.541 400 S HA 0.726 5.195 4.470 -0.001 0.000 0.271 400 S C -1.623 172.898 174.600 -0.132 0.000 1.133 400 S CA -0.447 57.772 58.200 0.031 0.000 0.876 400 S CB 1.842 64.991 63.200 -0.084 0.000 1.105 400 S HN 0.295 nan 8.310 nan 0.000 0.470 401 V N 3.281 122.988 119.914 -0.345 0.000 2.531 401 V HA 0.724 4.843 4.120 -0.001 0.000 0.301 401 V C 1.020 176.886 176.094 -0.378 0.000 1.034 401 V CA -0.302 61.669 62.300 -0.547 0.000 0.865 401 V CB 1.304 32.477 31.823 -1.083 0.000 0.995 401 V HN 1.032 nan 8.190 nan 0.000 0.424 402 G N 1.854 110.447 108.800 -0.345 0.000 2.547 402 G HA2 0.418 4.377 3.960 -0.001 0.000 0.291 402 G HA3 0.418 4.377 3.960 -0.001 0.000 0.291 402 G C 0.126 174.893 174.900 -0.222 0.000 1.211 402 G CA -0.286 44.654 45.100 -0.266 0.000 0.950 402 G HN 0.800 nan 8.290 nan 0.000 0.504 403 S N -0.325 115.267 115.700 -0.180 0.000 2.414 403 S HA 0.147 4.616 4.470 -0.001 0.000 0.290 403 S C 1.159 175.652 174.600 -0.179 0.000 1.160 403 S CA -0.673 57.449 58.200 -0.130 0.000 1.069 403 S CB -0.165 62.973 63.200 -0.103 0.000 1.012 403 S HN 0.408 nan 8.310 nan 0.000 0.510 404 L N 4.694 125.857 121.223 -0.100 0.000 2.585 404 L HA 0.396 4.735 4.340 -0.001 0.000 0.226 404 L C 1.356 178.328 176.870 0.171 0.000 1.113 404 L CA 0.250 55.067 54.840 -0.039 0.000 0.876 404 L CB -0.857 41.262 42.059 0.100 0.000 1.072 404 L HN 0.960 nan 8.230 nan 0.000 0.468 405 G N -0.738 108.176 108.800 0.189 0.000 2.423 405 G HA2 0.002 3.961 3.960 -0.001 0.000 0.684 405 G HA3 0.002 3.961 3.960 -0.001 0.000 0.684 405 G C 0.258 175.354 174.900 0.327 0.000 1.309 405 G CA -0.362 44.852 45.100 0.191 0.000 0.950 405 G HN -0.041 nan 8.290 nan 0.000 0.587 406 A N -0.456 122.456 122.820 0.154 0.000 2.119 406 A HA 0.467 4.786 4.320 -0.001 0.000 0.217 406 A C 1.030 178.563 177.584 -0.086 0.000 1.153 406 A CA 2.519 54.638 52.037 0.137 0.000 0.692 406 A CB -0.545 18.478 19.000 0.038 0.000 0.799 406 A HN 1.919 nan 8.150 nan 0.000 0.458 407 D N -3.963 116.157 120.400 -0.465 0.000 2.692 407 D HA 0.232 4.871 4.640 -0.001 0.000 0.303 407 D C 0.391 175.783 176.300 -1.513 0.000 1.278 407 D CA -0.055 53.154 54.000 -1.319 0.000 0.852 407 D CB -0.020 40.386 40.800 -0.656 0.000 1.375 407 D HN 0.079 nan 8.370 nan 0.000 0.453 408 E N -0.228 119.015 120.200 -1.595 0.000 2.409 408 E HA -0.169 4.181 4.350 -0.001 0.000 0.198 408 E C 1.064 177.440 176.600 -0.373 0.000 1.024 408 E CA 1.257 57.107 56.400 -0.918 0.000 0.861 408 E CB -0.151 29.327 29.700 -0.370 0.000 0.788 408 E HN 0.373 nan 8.360 nan 0.000 0.521 409 S N 0.353 115.858 115.700 -0.325 0.000 2.496 409 S HA 0.040 4.510 4.470 -0.001 0.000 0.224 409 S C 1.673 176.215 174.600 -0.097 0.000 0.996 409 S CA -0.094 58.006 58.200 -0.168 0.000 0.927 409 S CB 0.134 63.251 63.200 -0.139 0.000 0.774 409 S HN 0.088 nan 8.310 nan 0.000 0.524 410 K N -0.560 119.787 120.400 -0.087 0.000 2.217 410 K HA 0.043 4.362 4.320 -0.001 0.000 0.202 410 K C 1.160 177.865 176.600 0.175 0.000 1.051 410 K CA 0.973 57.278 56.287 0.030 0.000 0.952 410 K CB -0.108 32.412 32.500 0.033 0.000 0.736 410 K HN 0.742 nan 8.250 nan 0.000 0.453 411 W N -1.365 119.900 121.300 -0.059 0.000 5.420 411 W HA 0.047 4.706 4.660 -0.002 0.000 0.158 411 W C 1.391 177.881 176.519 -0.048 0.000 1.406 411 W CA -0.365 56.955 57.345 -0.043 0.000 1.857 411 W CB -0.460 28.982 29.460 -0.030 0.000 0.541 411 W HN -0.173 nan 8.180 nan 0.000 1.113 412 L N 1.716 123.083 121.223 0.239 0.000 1.990 412 L HA -0.141 4.198 4.340 -0.001 0.000 0.213 412 L C 1.592 178.393 176.870 -0.116 0.000 1.072 412 L CA 2.830 57.711 54.840 0.068 0.000 0.755 412 L CB -0.922 41.310 42.059 0.289 0.000 0.889 412 L HN 0.296 nan 8.230 nan 0.000 0.432 413 C N -0.988 118.248 119.300 -0.106 0.000 2.906 413 C HA 0.249 4.708 4.460 -0.001 0.000 0.274 413 C C 2.402 177.299 174.990 -0.155 0.000 1.257 413 C CA 0.367 59.305 59.018 -0.133 0.000 1.695 413 C CB -1.424 26.258 27.740 -0.097 0.000 1.958 413 C HN 0.775 nan 8.230 nan 0.000 0.619 414 S N 1.601 117.192 115.700 -0.182 0.000 2.694 414 S HA -0.011 4.458 4.470 -0.001 0.000 0.225 414 S C 1.570 176.027 174.600 -0.239 0.000 1.012 414 S CA 0.554 58.654 58.200 -0.165 0.000 0.896 414 S CB -0.533 62.608 63.200 -0.099 0.000 0.838 414 S HN 0.722 nan 8.310 nan 0.000 0.604 415 E N 0.119 120.108 120.200 -0.351 0.000 2.127 415 E HA 0.087 4.436 4.350 -0.001 0.000 0.191 415 E C 1.933 178.042 176.600 -0.818 0.000 0.964 415 E CA 0.257 56.384 56.400 -0.455 0.000 0.832 415 E CB -0.558 28.979 29.700 -0.272 0.000 0.790 415 E HN 0.435 nan 8.360 nan 0.000 0.465 416 F N 2.444 121.613 119.950 -1.302 0.000 2.084 416 F HA 0.023 4.549 4.527 -0.002 0.000 0.296 416 F C 2.311 177.623 175.800 -0.814 0.000 1.111 416 F CA 1.617 58.772 58.000 -1.408 0.000 1.224 416 F CB -0.034 37.839 39.000 -1.879 0.000 0.991 416 F HN -0.167 nan 8.300 nan 0.000 0.471 417 K N -0.070 119.966 120.400 -0.608 0.000 2.147 417 K HA -0.178 4.142 4.320 -0.001 0.000 0.205 417 K C 2.046 178.402 176.600 -0.406 0.000 1.049 417 K CA 1.307 57.311 56.287 -0.473 0.000 0.936 417 K CB -0.083 32.273 32.500 -0.239 0.000 0.722 417 K HN 0.151 nan 8.250 nan 0.000 0.446 418 E N 0.355 120.327 120.200 -0.381 0.000 2.077 418 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 418 E C 2.049 178.458 176.600 -0.317 0.000 0.989 418 E CA 1.043 57.272 56.400 -0.287 0.000 0.800 418 E CB -0.232 29.326 29.700 -0.237 0.000 0.746 418 E HN 0.166 nan 8.360 nan 0.000 0.452 419 S N 0.424 115.857 115.700 -0.446 0.000 2.356 419 S HA -0.089 4.380 4.470 -0.001 0.000 0.223 419 S C 1.945 176.296 174.600 -0.415 0.000 1.032 419 S CA 1.113 59.057 58.200 -0.426 0.000 1.005 419 S CB -0.121 62.812 63.200 -0.446 0.000 0.867 419 S HN 0.273 nan 8.310 nan 0.000 0.449 420 M N 0.974 120.260 119.600 -0.522 0.000 2.296 420 M HA -0.021 4.458 4.480 -0.001 0.000 0.265 420 M C 1.517 177.791 176.300 -0.043 0.000 1.064 420 M CA 0.994 56.109 55.300 -0.308 0.000 1.109 420 M CB -0.780 31.555 32.600 -0.441 0.000 1.396 420 M HN 0.329 nan 8.290 nan 0.000 0.430 421 L N -2.291 118.858 121.223 -0.124 0.000 2.592 421 L HA 0.265 4.604 4.340 -0.001 0.000 0.227 421 L C 0.609 177.445 176.870 -0.056 0.000 1.127 421 L CA 0.138 54.952 54.840 -0.043 0.000 0.884 421 L CB -1.706 40.315 42.059 -0.065 0.000 1.065 421 L HN -0.181 nan 8.230 nan 0.000 0.457 422 T N 2.774 117.265 114.554 -0.106 0.000 2.902 422 T HA 0.442 4.791 4.350 -0.001 0.000 0.301 422 T C -0.095 174.544 174.700 -0.101 0.000 1.012 422 T CA 0.631 62.659 62.100 -0.121 0.000 1.151 422 T CB 0.321 69.089 68.868 -0.166 0.000 0.946 422 T HN 0.188 nan 8.240 nan 0.000 0.542 423 L N 3.102 124.258 121.223 -0.110 0.000 2.541 423 L HA 0.547 4.886 4.340 -0.001 0.000 0.266 423 L C 0.612 177.404 176.870 -0.130 0.000 0.966 423 L CA -0.647 54.120 54.840 -0.121 0.000 0.871 423 L CB 1.371 43.347 42.059 -0.138 0.000 1.232 423 L HN 0.997 nan 8.230 nan 0.000 0.408 435 V N 5.121 125.055 119.914 0.033 0.000 2.529 435 V HA 0.314 4.433 4.120 -0.001 0.000 0.292 435 V C -2.306 173.832 176.094 0.073 0.000 1.028 435 V CA -0.948 61.383 62.300 0.051 0.000 1.074 435 V CB 0.253 32.096 31.823 0.033 0.000 0.958 435 V HN 0.241 nan 8.190 nan 0.000 0.481 436 P HA 0.265 nan 4.420 nan 0.000 0.271 436 P C -0.864 176.524 177.300 0.147 0.000 1.216 436 P CA -0.343 62.824 63.100 0.113 0.000 0.771 436 P CB 0.634 32.435 31.700 0.168 0.000 0.864 437 L N 4.859 126.153 121.223 0.118 0.000 2.343 437 L HA 0.457 4.796 4.340 -0.001 0.000 0.278 437 L C -1.572 175.394 176.870 0.160 0.000 0.996 437 L CA -0.667 54.272 54.840 0.166 0.000 0.831 437 L CB 0.563 42.667 42.059 0.076 0.000 1.232 437 L HN 0.214 nan 8.230 nan 0.000 0.413 438 Y N 5.601 126.001 120.300 0.166 0.000 2.331 438 Y HA 0.615 5.164 4.550 -0.002 0.000 0.338 438 Y C -0.460 175.527 175.900 0.145 0.000 0.976 438 Y CA -0.536 57.598 58.100 0.057 0.000 1.137 438 Y CB 1.414 39.760 38.460 -0.190 0.000 1.172 438 Y HN 0.404 nan 8.280 nan 0.000 0.478 439 L N 5.332 126.805 121.223 0.417 0.000 2.322 439 L HA 0.582 4.921 4.340 -0.001 0.000 0.281 439 L C -0.664 176.233 176.870 0.045 0.000 1.014 439 L CA -0.636 54.388 54.840 0.306 0.000 0.815 439 L CB 1.651 44.026 42.059 0.527 0.000 1.247 439 L HN 0.518 nan 8.230 nan 0.000 0.421 440 I N 3.492 123.906 120.570 -0.260 0.000 2.339 440 I HA 0.385 4.554 4.170 -0.001 0.000 0.290 440 I C -1.146 174.557 176.117 -0.689 0.000 0.994 440 I CA -0.612 60.481 61.300 -0.345 0.000 1.191 440 I CB 1.186 38.988 38.000 -0.330 0.000 1.343 440 I HN 0.505 nan 8.210 nan 0.000 0.458 441 Y N 8.154 128.059 120.300 -0.658 0.000 2.436 441 Y HA 0.398 4.948 4.550 -0.001 0.000 0.327 441 Y C -2.822 172.998 175.900 -0.133 0.000 1.138 441 Y CA -2.084 55.621 58.100 -0.658 0.000 1.042 441 Y CB 2.425 40.242 38.460 -1.071 0.000 1.302 441 Y HN 0.368 nan 8.280 nan 0.000 0.439 442 P HA 0.048 nan 4.420 nan 0.000 0.263 442 P C -0.659 176.593 177.300 -0.080 0.000 1.195 442 P CA 0.430 63.323 63.100 -0.345 0.000 0.762 442 P CB 0.664 32.036 31.700 -0.546 0.000 0.799 443 S N 1.960 117.639 115.700 -0.035 0.000 2.589 443 S HA 0.056 4.525 4.470 -0.001 0.000 0.265 443 S C 1.430 176.010 174.600 -0.033 0.000 1.342 443 S CA -0.593 57.511 58.200 -0.160 0.000 1.005 443 S CB 0.124 63.019 63.200 -0.508 0.000 0.909 443 S HN 0.179 nan 8.310 nan 0.000 0.555 444 V N 1.117 121.040 119.914 0.015 0.000 2.332 444 V HA -0.170 3.949 4.120 -0.001 0.000 0.248 444 V C 2.823 178.898 176.094 -0.032 0.000 1.055 444 V CA 2.521 64.856 62.300 0.058 0.000 1.038 444 V CB -1.344 30.422 31.823 -0.094 0.000 0.651 444 V HN 1.011 nan 8.190 nan 0.000 0.450 445 E N 0.677 120.829 120.200 -0.079 0.000 2.153 445 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 445 E C 1.898 178.424 176.600 -0.124 0.000 0.988 445 E CA 1.752 58.097 56.400 -0.092 0.000 0.811 445 E CB -0.424 29.226 29.700 -0.083 0.000 0.746 445 E HN 0.742 nan 8.360 nan 0.000 0.466 446 N N -0.875 117.748 118.700 -0.127 0.000 2.069 446 N HA -0.171 4.568 4.740 -0.001 0.000 0.191 446 N C 1.677 177.062 175.510 -0.209 0.000 1.031 446 N CA 1.467 54.444 53.050 -0.123 0.000 0.852 446 N CB 0.033 38.466 38.487 -0.090 0.000 1.018 446 N HN 0.017 nan 8.380 nan 0.000 0.423 447 V N 1.127 120.865 119.914 -0.295 0.000 2.323 447 V HA -0.178 3.941 4.120 -0.001 0.000 0.244 447 V C 2.341 178.153 176.094 -0.469 0.000 1.041 447 V CA 1.393 63.408 62.300 -0.476 0.000 1.025 447 V CB -0.522 30.822 31.823 -0.797 0.000 0.656 447 V HN 0.291 nan 8.190 nan 0.000 0.451 448 R N 0.793 121.033 120.500 -0.432 0.000 2.091 448 R HA -0.178 4.161 4.340 -0.001 0.000 0.238 448 R C 2.116 178.183 176.300 -0.388 0.000 1.136 448 R CA 2.104 57.830 56.100 -0.623 0.000 0.959 448 R CB -0.427 29.614 30.300 -0.431 0.000 0.856 448 R HN 0.666 nan 8.270 nan 0.000 0.437 449 T N -1.208 113.201 114.554 -0.242 0.000 3.219 449 T HA 0.078 4.428 4.350 -0.001 0.000 0.249 449 T C 0.734 175.353 174.700 -0.135 0.000 1.099 449 T CA 0.067 62.072 62.100 -0.158 0.000 0.988 449 T CB -0.073 68.730 68.868 -0.108 0.000 0.999 449 T HN 0.260 nan 8.240 nan 0.000 0.550 450 S N 0.594 116.190 115.700 -0.174 0.000 2.645 450 S HA 0.433 4.902 4.470 -0.001 0.000 0.266 450 S C 1.338 175.890 174.600 -0.080 0.000 1.258 450 S CA -0.943 57.175 58.200 -0.138 0.000 0.990 450 S CB 0.556 63.633 63.200 -0.204 0.000 0.967 450 S HN 0.237 nan 8.310 nan 0.000 0.556 451 L N 0.399 121.587 121.223 -0.058 0.000 2.081 451 L HA -0.147 4.192 4.340 -0.001 0.000 0.212 451 L C 2.559 179.502 176.870 0.121 0.000 1.080 451 L CA 1.758 56.598 54.840 -0.001 0.000 0.754 451 L CB -0.669 41.364 42.059 -0.043 0.000 0.893 451 L HN 0.779 nan 8.230 nan 0.000 0.433 452 E N -0.736 119.470 120.200 0.011 0.000 2.400 452 E HA 0.172 4.521 4.350 -0.001 0.000 0.195 452 E C 1.210 177.689 176.600 -0.203 0.000 1.012 452 E CA 0.364 56.733 56.400 -0.051 0.000 0.875 452 E CB 0.297 29.934 29.700 -0.105 0.000 0.859 452 E HN 0.471 nan 8.360 nan 0.000 0.498 453 G N 0.951 109.666 108.800 -0.142 0.000 2.562 453 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.250 453 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.250 453 G C 0.303 175.001 174.900 -0.337 0.000 1.269 453 G CA 0.158 45.119 45.100 -0.233 0.000 0.919 453 G HN 0.165 nan 8.290 nan 0.000 0.574 454 Y N 1.607 121.780 120.300 -0.212 0.000 2.207 454 Y HA -0.017 4.532 4.550 -0.002 0.000 0.287 454 Y C 0.775 176.309 175.900 -0.609 0.000 1.156 454 Y CA 2.370 60.221 58.100 -0.415 0.000 1.182 454 Y CB -1.566 36.885 38.460 -0.016 0.000 0.979 454 Y HN 0.341 nan 8.280 nan 0.000 0.521 455 P HA -0.176 nan 4.420 nan 0.000 0.221 455 P C 1.381 178.593 177.300 -0.147 0.000 1.145 455 P CA 1.890 64.995 63.100 0.008 0.000 0.795 455 P CB -0.145 31.599 31.700 0.073 0.000 0.775 456 A N 0.034 122.676 122.820 -0.296 0.000 1.978 456 A HA -0.119 4.200 4.320 -0.001 0.000 0.220 456 A C 2.383 179.703 177.584 -0.440 0.000 1.170 456 A CA 1.957 53.791 52.037 -0.338 0.000 0.636 456 A CB -1.816 16.940 19.000 -0.407 0.000 0.810 456 A HN 0.308 nan 8.150 nan 0.000 0.448 457 G N -0.941 107.401 108.800 -0.762 0.000 2.679 457 G HA2 0.150 4.109 3.960 -0.001 0.000 0.212 457 G HA3 0.150 4.109 3.960 -0.001 0.000 0.212 457 G C 1.269 176.280 174.900 0.185 0.000 1.137 457 G CA 0.937 45.544 45.100 -0.821 0.000 0.787 457 G HN 0.687 nan 8.290 nan 0.000 0.534 458 G N 0.227 109.156 108.800 0.216 0.000 2.498 458 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.219 458 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.219 458 G C 1.390 176.558 174.900 0.447 0.000 1.119 458 G CA 1.033 46.458 45.100 0.542 0.000 0.766 458 G HN 0.392 nan 8.290 nan 0.000 0.552 459 S N -0.357 115.470 115.700 0.211 0.000 2.602 459 S HA 0.388 4.857 4.470 -0.001 0.000 0.240 459 S C 0.147 174.818 174.600 0.118 0.000 0.992 459 S CA -0.342 57.960 58.200 0.171 0.000 0.971 459 S CB 0.295 63.563 63.200 0.114 0.000 0.855 459 S HN 0.185 nan 8.310 nan 0.000 0.481 460 L N 2.855 124.152 121.223 0.123 0.000 2.637 460 L HA 0.331 4.670 4.340 -0.001 0.000 0.241 460 L C -2.441 174.549 176.870 0.201 0.000 1.398 460 L CA -1.426 53.519 54.840 0.175 0.000 0.895 460 L CB 1.312 43.433 42.059 0.104 0.000 1.183 460 L HN -0.110 nan 8.230 nan 0.000 0.497 461 P HA -0.068 nan 4.420 nan 0.000 0.226 461 P C -0.541 176.302 177.300 -0.761 0.000 1.758 461 P CA -0.150 62.148 63.100 -1.337 0.000 0.896 461 P CB -0.270 30.572 31.700 -1.430 0.000 1.784 462 Y N 2.547 122.679 120.300 -0.281 0.000 2.480 462 Y HA 0.210 4.759 4.550 -0.002 0.000 0.341 462 Y C 0.643 176.568 175.900 0.043 0.000 1.031 462 Y CA -1.281 56.773 58.100 -0.077 0.000 1.295 462 Y CB 0.257 38.751 38.460 0.057 0.000 1.162 462 Y HN 0.079 nan 8.280 nan 0.000 0.523 463 S N 4.910 120.754 115.700 0.240 0.000 2.617 463 S HA 0.252 4.721 4.470 -0.001 0.000 0.283 463 S C 1.063 175.669 174.600 0.011 0.000 1.189 463 S CA -0.791 57.581 58.200 0.286 0.000 1.036 463 S CB 1.339 64.767 63.200 0.380 0.000 1.014 463 S HN 0.723 nan 8.310 nan 0.000 0.522 464 I N 2.044 122.618 120.570 0.007 0.000 2.286 464 I HA -0.153 4.017 4.170 -0.001 0.000 0.248 464 I C 2.339 178.422 176.117 -0.056 0.000 1.115 464 I CA 1.725 62.972 61.300 -0.089 0.000 1.392 464 I CB -0.467 37.490 38.000 -0.071 0.000 1.065 464 I HN 0.835 nan 8.210 nan 0.000 0.418 465 Q N -0.222 119.582 119.800 0.006 0.000 2.112 465 Q HA -0.203 4.136 4.340 -0.001 0.000 0.206 465 Q C 2.149 178.157 176.000 0.014 0.000 0.987 465 Q CA 2.786 58.599 55.803 0.017 0.000 0.858 465 Q CB -0.699 28.068 28.738 0.048 0.000 0.905 465 Q HN 0.514 nan 8.270 nan 0.000 0.420 466 T N 0.196 114.772 114.554 0.037 0.000 2.732 466 T HA -0.062 4.287 4.350 -0.001 0.000 0.261 466 T C 1.911 176.638 174.700 0.045 0.000 1.040 466 T CA 1.101 63.243 62.100 0.071 0.000 1.145 466 T CB -0.562 68.422 68.868 0.194 0.000 0.866 466 T HN 0.402 nan 8.240 nan 0.000 0.427 467 A N 2.366 125.136 122.820 -0.082 0.000 1.917 467 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 467 A C 2.243 179.795 177.584 -0.052 0.000 1.182 467 A CA 2.059 54.001 52.037 -0.159 0.000 0.633 467 A CB -0.711 17.933 19.000 -0.594 0.000 0.819 467 A HN 0.775 nan 8.150 nan 0.000 0.448 468 E N -0.026 120.140 120.200 -0.057 0.000 2.268 468 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 468 E C 1.501 178.086 176.600 -0.025 0.000 0.995 468 E CA 1.221 57.600 56.400 -0.034 0.000 0.836 468 E CB -0.241 29.442 29.700 -0.029 0.000 0.763 468 E HN 0.626 nan 8.360 nan 0.000 0.491 469 K N 0.456 120.844 120.400 -0.019 0.000 2.432 469 K HA -0.052 4.267 4.320 -0.001 0.000 0.196 469 K C 0.999 177.607 176.600 0.013 0.000 1.038 469 K CA 0.867 57.160 56.287 0.009 0.000 0.986 469 K CB 0.169 32.682 32.500 0.021 0.000 0.782 469 K HN 0.359 nan 8.250 nan 0.000 0.485 470 Q N -1.080 118.641 119.800 -0.132 0.000 2.409 470 Q HA 0.210 4.550 4.340 -0.001 0.000 0.345 470 Q C -0.384 175.092 176.000 -0.873 0.000 0.847 470 Q CA -0.171 55.376 55.803 -0.425 0.000 1.092 470 Q CB 0.038 28.484 28.738 -0.487 0.000 1.377 470 Q HN -0.067 nan 8.270 nan 0.000 0.399 471 N N 1.290 119.693 118.700 -0.495 0.000 2.272 471 N HA -0.132 4.607 4.740 -0.001 0.000 0.185 471 N C 1.378 176.554 175.510 -0.556 0.000 1.014 471 N CA 2.203 54.909 53.050 -0.573 0.000 0.870 471 N CB -0.045 38.345 38.487 -0.162 0.000 0.975 471 N HN 0.712 nan 8.380 nan 0.000 0.433 472 W N 0.133 121.287 121.300 -0.244 0.000 2.325 472 W HA -0.189 4.470 4.660 -0.001 0.000 0.299 472 W C 1.389 177.817 176.519 -0.152 0.000 1.215 472 W CA 0.196 57.450 57.345 -0.152 0.000 1.244 472 W CB -1.204 28.218 29.460 -0.063 0.000 1.140 472 W HN 0.110 nan 8.180 nan 0.000 0.523 473 L N 1.744 122.279 121.223 -1.148 0.000 2.127 473 L HA -0.175 4.164 4.340 -0.001 0.000 0.211 473 L C 2.518 179.080 176.870 -0.515 0.000 1.089 473 L CA 2.187 56.470 54.840 -0.928 0.000 0.757 473 L CB -1.053 40.228 42.059 -1.297 0.000 0.899 473 L HN 0.063 nan 8.230 nan 0.000 0.434 474 H N -1.913 116.811 119.070 -0.576 0.000 2.529 474 H HA 0.016 4.571 4.556 -0.001 0.000 0.277 474 H C 2.110 177.218 175.328 -0.365 0.000 0.999 474 H CA 0.623 56.263 56.048 -0.681 0.000 1.256 474 H CB 0.016 29.527 29.762 -0.417 0.000 1.402 474 H HN 0.510 nan 8.280 nan 0.000 0.566 475 S N 0.013 115.617 115.700 -0.160 0.000 2.561 475 S HA -0.113 4.356 4.470 -0.001 0.000 0.225 475 S C 1.060 175.495 174.600 -0.275 0.000 0.977 475 S CA 0.433 58.512 58.200 -0.201 0.000 0.926 475 S CB -0.280 62.790 63.200 -0.217 0.000 0.769 475 S HN 0.391 nan 8.310 nan 0.000 0.533 476 Y N 0.619 120.925 120.300 0.010 0.000 2.482 476 Y HA 0.426 4.975 4.550 -0.002 0.000 0.270 476 Y C 0.545 176.632 175.900 0.312 0.000 1.152 476 Y CA -1.152 57.049 58.100 0.168 0.000 1.292 476 Y CB -0.092 38.523 38.460 0.258 0.000 1.070 476 Y HN 0.251 nan 8.280 nan 0.000 0.528 477 F N 0.178 120.056 119.950 -0.120 0.000 2.412 477 F HA 0.268 4.794 4.527 -0.002 0.000 0.348 477 F C 0.111 175.533 175.800 -0.629 0.000 1.102 477 F CA -0.584 57.203 58.000 -0.354 0.000 1.196 477 F CB 0.566 39.122 39.000 -0.740 0.000 1.144 477 F HN 0.020 nan 8.300 nan 0.000 0.541 478 H N 1.401 120.407 119.070 -0.108 0.000 2.679 478 H HA 0.335 4.890 4.556 -0.002 0.000 0.367 478 H C -0.676 174.777 175.328 0.210 0.000 1.162 478 H CA -1.064 55.029 56.048 0.076 0.000 1.181 478 H CB 1.401 31.230 29.762 0.111 0.000 1.693 478 H HN 0.418 nan 8.280 nan 0.000 0.538 479 K N 0.842 121.490 120.400 0.413 0.000 2.219 479 K HA -0.003 4.316 4.320 -0.001 0.000 0.258 479 K C -0.292 176.398 176.600 0.149 0.000 1.008 479 K CA -0.404 56.059 56.287 0.293 0.000 0.928 479 K CB 1.079 33.667 32.500 0.146 0.000 0.983 479 K HN 0.513 nan 8.250 nan 0.000 0.484 480 W N 2.114 123.363 121.300 -0.085 0.000 2.311 480 W HA 0.173 4.832 4.660 -0.002 0.000 0.310 480 W C -0.765 175.686 176.519 -0.113 0.000 1.274 480 W CA 0.101 57.349 57.345 -0.161 0.000 1.215 480 W CB 1.146 30.476 29.460 -0.218 0.000 1.227 480 W HN 0.417 nan 8.180 nan 0.000 0.523 481 S N 4.378 119.565 115.700 -0.854 0.000 2.572 481 S HA 0.701 5.170 4.470 -0.001 0.000 0.274 481 S C -0.751 173.333 174.600 -0.859 0.000 1.150 481 S CA -0.143 57.648 58.200 -0.681 0.000 0.944 481 S CB 1.362 64.365 63.200 -0.328 0.000 1.071 481 S HN 0.767 nan 8.310 nan 0.000 0.479 482 A N 3.900 126.329 122.820 -0.650 0.000 3.165 482 A HA 0.400 4.719 4.320 -0.001 0.000 0.212 482 A C 0.862 178.276 177.584 -0.283 0.000 0.935 482 A CA -0.289 51.456 52.037 -0.486 0.000 1.100 482 A CB 0.061 18.752 19.000 -0.516 0.000 1.260 482 A HN 0.698 nan 8.150 nan 0.000 0.532 483 E N -0.088 119.975 120.200 -0.228 0.000 2.114 483 E HA -0.205 4.145 4.350 -0.001 0.000 0.199 483 E C 1.904 178.442 176.600 -0.104 0.000 1.008 483 E CA 1.949 58.256 56.400 -0.156 0.000 0.810 483 E CB -0.455 29.182 29.700 -0.106 0.000 0.739 483 E HN 0.613 nan 8.360 nan 0.000 0.456 484 T N 0.365 114.867 114.554 -0.086 0.000 2.760 484 T HA -0.153 4.196 4.350 -0.001 0.000 0.269 484 T C 1.624 176.365 174.700 0.068 0.000 1.047 484 T CA 2.011 64.108 62.100 -0.004 0.000 1.139 484 T CB -0.071 68.776 68.868 -0.035 0.000 0.855 484 T HN 0.264 nan 8.240 nan 0.000 0.471 485 S N -1.386 114.274 115.700 -0.066 0.000 2.701 485 S HA 0.479 4.948 4.470 -0.001 0.000 0.242 485 S C 1.421 175.891 174.600 -0.216 0.000 1.025 485 S CA 0.513 58.694 58.200 -0.033 0.000 1.016 485 S CB 0.277 63.235 63.200 -0.402 0.000 0.977 485 S HN 0.893 nan 8.310 nan 0.000 0.546 486 G N 1.924 110.364 108.800 -0.599 0.000 2.198 486 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.260 486 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.260 486 G C 0.401 175.011 174.900 -0.482 0.000 1.025 486 G CA 0.348 44.780 45.100 -1.113 0.000 0.769 486 G HN 0.569 nan 8.290 nan 0.000 0.507 487 R N -0.343 120.013 120.500 -0.240 0.000 2.629 487 R HA 0.329 4.668 4.340 -0.001 0.000 0.386 487 R C 2.021 178.391 176.300 0.117 0.000 1.071 487 R CA 0.421 56.501 56.100 -0.033 0.000 1.104 487 R CB 0.248 30.588 30.300 0.066 0.000 1.370 487 R HN 0.238 nan 8.270 nan 0.000 0.574 488 S N 1.143 116.821 115.700 -0.036 0.000 2.400 488 S HA -0.081 4.388 4.470 -0.001 0.000 0.232 488 S C 1.278 175.966 174.600 0.148 0.000 1.025 488 S CA 1.088 59.278 58.200 -0.016 0.000 0.993 488 S CB -0.027 63.105 63.200 -0.113 0.000 0.808 488 S HN 0.426 nan 8.310 nan 0.000 0.478 489 N N 0.948 119.682 118.700 0.056 0.000 2.280 489 N HA 0.203 4.942 4.740 -0.001 0.000 0.192 489 N C -0.094 175.405 175.510 -0.019 0.000 1.109 489 N CA 0.103 53.158 53.050 0.008 0.000 0.855 489 N CB 0.382 38.848 38.487 -0.036 0.000 0.974 489 N HN 0.231 nan 8.380 nan 0.000 0.482 490 A N 1.773 124.611 122.820 0.030 0.000 2.478 490 A HA 0.371 4.690 4.320 -0.001 0.000 0.327 490 A C 0.549 178.021 177.584 -0.188 0.000 1.431 490 A CA -0.494 51.510 52.037 -0.055 0.000 1.014 490 A CB 0.145 19.132 19.000 -0.022 0.000 1.143 490 A HN -0.021 nan 8.150 nan 0.000 0.532 491 M N 3.953 123.362 119.600 -0.319 0.000 2.251 491 M HA 0.126 4.605 4.480 -0.001 0.000 0.343 491 M C -2.175 173.712 176.300 -0.688 0.000 1.245 491 M CA -2.056 52.901 55.300 -0.573 0.000 1.061 491 M CB -0.282 32.040 32.600 -0.462 0.000 1.723 491 M HN 0.378 nan 8.290 nan 0.000 0.449 492 P HA 0.089 nan 4.420 nan 0.000 0.281 492 P C -0.099 176.927 177.300 -0.456 0.000 1.252 492 P CA 0.241 62.763 63.100 -0.964 0.000 0.778 492 P CB 0.694 31.477 31.700 -1.529 0.000 0.895 493 H N 3.121 121.986 119.070 -0.341 0.000 3.046 493 H HA 0.289 4.844 4.556 -0.001 0.000 0.262 493 H C 0.694 175.963 175.328 -0.098 0.000 1.044 493 H CA -0.455 55.478 56.048 -0.192 0.000 1.209 493 H CB 0.690 30.353 29.762 -0.165 0.000 1.507 493 H HN 0.341 nan 8.280 nan 0.000 0.507 494 I N 2.347 122.892 120.570 -0.041 0.000 3.045 494 I HA -0.041 4.128 4.170 -0.001 0.000 0.288 494 I C -0.688 175.451 176.117 0.038 0.000 1.238 494 I CA 0.417 61.754 61.300 0.063 0.000 1.396 494 I CB 0.341 38.450 38.000 0.182 0.000 1.355 494 I HN 0.087 nan 8.210 nan 0.000 0.601 495 K N 4.382 124.868 120.400 0.143 0.000 2.443 495 K HA 0.550 4.869 4.320 -0.001 0.000 0.252 495 K C -1.132 175.588 176.600 0.200 0.000 0.933 495 K CA -0.634 55.742 56.287 0.148 0.000 0.792 495 K CB 2.178 34.825 32.500 0.245 0.000 1.185 495 K HN 0.668 nan 8.250 nan 0.000 0.425 496 T N -1.285 113.261 114.554 -0.013 0.000 2.868 496 T HA 0.679 5.028 4.350 -0.001 0.000 0.306 496 T C -1.341 173.119 174.700 -0.400 0.000 1.224 496 T CA -0.884 61.182 62.100 -0.056 0.000 1.012 496 T CB 0.699 69.554 68.868 -0.021 0.000 1.221 496 T HN 0.392 nan 8.240 nan 0.000 0.499 497 Y N 1.028 121.303 120.300 -0.041 0.000 2.504 497 Y HA 0.748 5.297 4.550 -0.001 0.000 0.344 497 Y C -0.033 175.712 175.900 -0.258 0.000 1.023 497 Y CA -1.199 56.929 58.100 0.047 0.000 1.020 497 Y CB 2.428 41.076 38.460 0.313 0.000 1.282 497 Y HN 1.091 nan 8.280 nan 0.000 0.454 498 M N 0.903 120.280 119.600 -0.372 0.000 2.773 498 M HA 0.738 5.217 4.480 -0.001 0.000 0.270 498 M C -1.816 173.924 176.300 -0.933 0.000 1.238 498 M CA -1.027 53.773 55.300 -0.833 0.000 0.832 498 M CB 2.742 35.127 32.600 -0.358 0.000 1.672 498 M HN 0.491 nan 8.290 nan 0.000 0.480 499 R N 1.398 121.261 120.500 -1.061 0.000 2.494 499 R HA 0.602 4.941 4.340 -0.001 0.000 0.284 499 R C -2.934 173.235 176.300 -0.217 0.000 1.525 499 R CA -1.322 54.404 56.100 -0.624 0.000 1.460 499 R CB 0.863 30.686 30.300 -0.794 0.000 1.134 499 R HN 0.398 nan 8.270 nan 0.000 0.592 500 P HA 0.173 nan 4.420 nan 0.000 0.276 500 P C -0.563 176.413 177.300 -0.540 0.000 1.252 500 P CA -0.399 62.531 63.100 -0.283 0.000 0.802 500 P CB 1.074 32.593 31.700 -0.302 0.000 1.035 501 S N 0.807 115.902 115.700 -1.009 0.000 2.608 501 S HA 0.227 4.696 4.470 -0.001 0.000 0.261 501 S C -1.728 172.149 174.600 -1.206 0.000 1.314 501 S CA -0.841 56.266 58.200 -1.823 0.000 0.992 501 S CB -0.668 61.534 63.200 -1.663 0.000 0.935 501 S HN 0.254 nan 8.310 nan 0.000 0.564 502 P HA -0.097 nan 4.420 nan 0.000 0.218 502 P C 0.596 177.566 177.300 -0.550 0.000 1.148 502 P CA 1.447 64.155 63.100 -0.653 0.000 0.822 502 P CB -0.162 31.311 31.700 -0.378 0.000 0.784 503 D N -2.262 117.882 120.400 -0.427 0.000 2.340 503 D HA -0.020 4.619 4.640 -0.001 0.000 0.217 503 D C 0.200 176.490 176.300 -0.018 0.000 1.081 503 D CA -0.634 53.279 54.000 -0.146 0.000 0.842 503 D CB -1.108 39.631 40.800 -0.101 0.000 0.934 503 D HN 0.121 nan 8.370 nan 0.000 0.511 504 F N 0.111 119.896 119.950 -0.275 0.000 3.034 504 F HA -0.295 4.231 4.527 -0.001 0.000 0.286 504 F C 1.634 177.312 175.800 -0.203 0.000 0.804 504 F CA 0.815 58.664 58.000 -0.252 0.000 1.161 504 F CB -2.417 36.447 39.000 -0.227 0.000 1.317 504 F HN 0.215 nan 8.300 nan 0.000 0.453 505 S N -1.002 114.633 115.700 -0.108 0.000 2.503 505 S HA 0.158 4.628 4.470 -0.001 0.000 0.217 505 S C 0.541 175.094 174.600 -0.078 0.000 0.999 505 S CA 0.504 58.660 58.200 -0.074 0.000 0.914 505 S CB 0.331 63.488 63.200 -0.072 0.000 0.782 505 S HN 0.567 nan 8.310 nan 0.000 0.520 506 K N 0.812 121.124 120.400 -0.147 0.000 2.509 506 K HA 0.725 5.044 4.320 -0.001 0.000 0.266 506 K C -1.180 175.371 176.600 -0.081 0.000 0.987 506 K CA -1.258 54.987 56.287 -0.069 0.000 0.868 506 K CB 1.554 34.044 32.500 -0.016 0.000 1.421 506 K HN 0.282 nan 8.250 nan 0.000 0.444 507 I N -2.686 117.916 120.570 0.053 0.000 2.647 507 I HA 0.577 4.746 4.170 -0.001 0.000 0.295 507 I C 0.365 176.553 176.117 0.119 0.000 1.078 507 I CA -1.039 60.299 61.300 0.063 0.000 1.048 507 I CB 2.373 40.372 38.000 -0.001 0.000 1.239 507 I HN 0.802 nan 8.210 nan 0.000 0.421 508 A N 5.134 128.028 122.820 0.124 0.000 2.067 508 A HA 0.235 4.554 4.320 -0.001 0.000 0.217 508 A C 0.333 177.981 177.584 0.108 0.000 1.156 508 A CA 0.792 52.854 52.037 0.041 0.000 0.683 508 A CB -0.050 18.945 19.000 -0.009 0.000 0.808 508 A HN 0.937 nan 8.150 nan 0.000 0.455 509 W N -4.699 116.616 121.300 0.025 0.000 3.079 509 W HA 0.552 5.211 4.660 -0.001 0.000 0.329 509 W C -2.390 174.211 176.519 0.138 0.000 1.181 509 W CA -1.652 55.748 57.345 0.091 0.000 1.160 509 W CB 0.017 29.505 29.460 0.046 0.000 1.423 509 W HN 0.027 nan 8.180 nan 0.000 0.566 510 F N 2.857 123.017 119.950 0.349 0.000 2.596 510 F HA 0.687 5.214 4.527 -0.001 0.000 0.311 510 F C -1.871 174.199 175.800 0.451 0.000 1.116 510 F CA -0.994 57.056 58.000 0.084 0.000 0.957 510 F CB 1.859 40.406 39.000 -0.755 0.000 1.250 510 F HN 0.345 nan 8.300 nan 0.000 0.444 511 L N 7.263 128.557 121.223 0.118 0.000 2.385 511 L HA 0.819 5.158 4.340 -0.001 0.000 0.273 511 L C -1.961 175.019 176.870 0.183 0.000 0.990 511 L CA -0.792 54.234 54.840 0.309 0.000 0.821 511 L CB 1.729 44.050 42.059 0.435 0.000 1.279 511 L HN 0.502 nan 8.230 nan 0.000 0.412 512 V N 5.030 125.188 119.914 0.407 0.000 2.513 512 V HA 0.881 5.000 4.120 -0.001 0.000 0.299 512 V C -0.502 175.810 176.094 0.365 0.000 1.035 512 V CA 0.413 62.986 62.300 0.455 0.000 0.889 512 V CB 1.871 34.119 31.823 0.709 0.000 0.988 512 V HN 1.068 nan 8.190 nan 0.000 0.440 513 T N 2.456 117.212 114.554 0.336 0.000 2.769 513 T HA 0.316 4.665 4.350 -0.001 0.000 0.306 513 T C 0.739 175.539 174.700 0.167 0.000 1.400 513 T CA 0.218 62.450 62.100 0.219 0.000 1.007 513 T CB 1.714 70.701 68.868 0.197 0.000 1.392 513 T HN 0.953 nan 8.240 nan 0.000 0.500 514 S N 0.788 116.523 115.700 0.058 0.000 2.562 514 S HA 0.375 4.844 4.470 -0.001 0.000 0.221 514 S C 1.017 175.704 174.600 0.145 0.000 0.975 514 S CA 0.192 58.413 58.200 0.035 0.000 0.918 514 S CB -0.210 62.928 63.200 -0.104 0.000 0.772 514 S HN 1.010 nan 8.310 nan 0.000 0.531 515 A N 2.811 125.655 122.820 0.039 0.000 2.396 515 A HA 0.402 4.721 4.320 -0.001 0.000 0.279 515 A C 0.466 178.143 177.584 0.155 0.000 1.165 515 A CA -0.637 51.321 52.037 -0.131 0.000 0.824 515 A CB 0.003 18.521 19.000 -0.803 0.000 1.100 515 A HN 0.392 nan 8.150 nan 0.000 0.516 516 N N 0.752 119.491 118.700 0.066 0.000 2.366 516 N HA 0.142 4.881 4.740 -0.001 0.000 0.277 516 N C -0.317 175.291 175.510 0.163 0.000 1.275 516 N CA -0.455 52.683 53.050 0.147 0.000 0.964 516 N CB 0.397 38.869 38.487 -0.026 0.000 1.167 516 N HN 0.539 nan 8.380 nan 0.000 0.568 517 L N 1.282 122.404 121.223 -0.168 0.000 2.384 517 L HA 0.153 4.492 4.340 -0.001 0.000 0.258 517 L C -0.326 176.335 176.870 -0.349 0.000 1.266 517 L CA 0.208 54.818 54.840 -0.383 0.000 1.162 517 L CB -1.297 40.003 42.059 -1.265 0.000 1.375 517 L HN 0.514 nan 8.230 nan 0.000 0.420 518 S N 0.778 116.370 115.700 -0.180 0.000 2.556 518 S HA 0.487 4.956 4.470 -0.001 0.000 0.271 518 S C 0.587 174.953 174.600 -0.390 0.000 1.135 518 S CA -0.934 57.048 58.200 -0.363 0.000 0.858 518 S CB 1.563 64.601 63.200 -0.271 0.000 1.114 518 S HN 0.378 nan 8.310 nan 0.000 0.468 519 K N 0.920 120.899 120.400 -0.703 0.000 2.148 519 K HA 0.069 4.388 4.320 -0.001 0.000 0.204 519 K C 2.277 178.801 176.600 -0.126 0.000 1.050 519 K CA 1.265 57.229 56.287 -0.537 0.000 0.942 519 K CB -0.528 31.539 32.500 -0.721 0.000 0.724 519 K HN 0.704 nan 8.250 nan 0.000 0.446 520 A N 1.530 124.253 122.820 -0.161 0.000 1.892 520 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 520 A C 2.355 179.903 177.584 -0.061 0.000 1.188 520 A CA 2.177 54.161 52.037 -0.087 0.000 0.631 520 A CB -0.743 18.195 19.000 -0.103 0.000 0.822 520 A HN 0.345 nan 8.150 nan 0.000 0.447 521 A N -2.588 120.174 122.820 -0.097 0.000 1.903 521 A HA 0.053 4.372 4.320 -0.001 0.000 0.213 521 A C 1.893 179.390 177.584 -0.145 0.000 1.185 521 A CA 1.021 52.947 52.037 -0.185 0.000 0.628 521 A CB -0.572 18.235 19.000 -0.321 0.000 0.830 521 A HN 0.718 nan 8.150 nan 0.000 0.446 522 W N -0.925 120.456 121.300 0.135 0.000 2.872 522 W HA 0.408 5.067 4.660 -0.002 0.000 0.266 522 W C 1.064 177.847 176.519 0.440 0.000 1.276 522 W CA 0.997 58.530 57.345 0.313 0.000 1.471 522 W CB 0.418 30.165 29.460 0.477 0.000 1.071 522 W HN 0.617 nan 8.180 nan 0.000 0.619 523 G N 0.816 109.958 108.800 0.570 0.000 2.712 523 G HA2 0.284 4.243 3.960 -0.001 0.000 0.686 523 G HA3 0.284 4.243 3.960 -0.001 0.000 0.686 523 G C -1.148 174.172 174.900 0.700 0.000 1.181 523 G CA -0.763 44.644 45.100 0.512 0.000 0.762 523 G HN 0.512 nan 8.290 nan 0.000 0.641 524 A N 1.853 124.968 122.820 0.492 0.000 2.393 524 A HA 0.840 5.159 4.320 -0.001 0.000 0.306 524 A C 0.217 178.042 177.584 0.401 0.000 1.050 524 A CA -0.661 51.699 52.037 0.537 0.000 0.724 524 A CB 1.253 20.430 19.000 0.295 0.000 1.248 524 A HN 1.431 nan 8.150 nan 0.000 0.424 525 L N 2.012 123.491 121.223 0.426 0.000 2.499 525 L HA 0.214 4.553 4.340 -0.001 0.000 0.273 525 L C 0.648 177.634 176.870 0.194 0.000 1.195 525 L CA 0.601 55.624 54.840 0.306 0.000 0.882 525 L CB 0.392 42.639 42.059 0.312 0.000 1.133 525 L HN 0.825 nan 8.230 nan 0.000 0.483 526 E N 2.184 122.465 120.200 0.135 0.000 2.431 526 E HA 0.325 4.674 4.350 -0.001 0.000 0.268 526 E C -0.689 175.946 176.600 0.058 0.000 0.953 526 E CA -0.997 55.454 56.400 0.084 0.000 0.810 526 E CB 1.465 31.202 29.700 0.062 0.000 1.369 526 E HN 0.297 nan 8.360 nan 0.000 0.440 527 K N 1.743 122.166 120.400 0.037 0.000 3.156 527 K HA -0.306 4.013 4.320 -0.001 0.000 0.266 527 K C -0.592 176.022 176.600 0.024 0.000 0.966 527 K CA 0.964 57.264 56.287 0.022 0.000 0.719 527 K CB -1.644 30.863 32.500 0.011 0.000 1.333 527 K HN 0.844 nan 8.250 nan 0.000 0.468 528 N N -0.650 118.070 118.700 0.033 0.000 2.708 528 N HA -0.221 4.518 4.740 -0.001 0.000 0.255 528 N C 0.533 176.064 175.510 0.035 0.000 1.046 528 N CA 0.663 53.732 53.050 0.032 0.000 0.715 528 N CB -0.967 37.532 38.487 0.019 0.000 0.895 528 N HN 0.863 nan 8.380 nan 0.000 0.545 529 G N -0.536 108.298 108.800 0.058 0.000 2.155 529 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.257 529 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.257 529 G C 0.642 175.554 174.900 0.019 0.000 0.983 529 G CA 1.449 46.590 45.100 0.068 0.000 0.676 529 G HN 1.047 nan 8.290 nan 0.000 0.528 530 T N -3.575 110.981 114.554 0.004 0.000 3.054 530 T HA 0.505 4.854 4.350 -0.001 0.000 0.255 530 T C 0.508 175.183 174.700 -0.040 0.000 1.035 530 T CA 0.961 63.040 62.100 -0.035 0.000 0.941 530 T CB 0.656 69.510 68.868 -0.023 0.000 1.026 530 T HN 0.747 nan 8.240 nan 0.000 0.533 531 Q N 0.685 120.484 119.800 -0.003 0.000 2.263 531 Q HA 0.570 4.909 4.340 -0.001 0.000 0.266 531 Q C -2.135 173.916 176.000 0.086 0.000 1.002 531 Q CA -1.007 54.809 55.803 0.021 0.000 0.790 531 Q CB 1.893 30.640 28.738 0.014 0.000 1.272 531 Q HN 0.282 nan 8.270 nan 0.000 0.435 532 L N 4.545 125.850 121.223 0.136 0.000 2.264 532 L HA 0.476 4.815 4.340 -0.001 0.000 0.289 532 L C -0.945 176.090 176.870 0.276 0.000 1.044 532 L CA -0.022 54.974 54.840 0.260 0.000 0.807 532 L CB 1.413 43.661 42.059 0.316 0.000 1.192 532 L HN 0.757 nan 8.230 nan 0.000 0.425 533 M N 6.739 126.474 119.600 0.225 0.000 2.205 533 M HA 0.487 4.966 4.480 -0.001 0.000 0.344 533 M C -1.379 175.030 176.300 0.182 0.000 1.085 533 M CA -0.306 55.079 55.300 0.142 0.000 1.001 533 M CB 1.046 33.689 32.600 0.071 0.000 1.626 533 M HN 0.543 nan 8.290 nan 0.000 0.442 534 I N 4.686 125.349 120.570 0.155 0.000 2.647 534 I HA 0.380 4.549 4.170 -0.001 0.000 0.295 534 I C 0.732 176.855 176.117 0.010 0.000 1.078 534 I CA -0.507 60.866 61.300 0.122 0.000 1.048 534 I CB 2.471 40.578 38.000 0.178 0.000 1.239 534 I HN 0.723 nan 8.210 nan 0.000 0.421 535 R N 1.666 122.154 120.500 -0.019 0.000 2.254 535 R HA 0.284 4.623 4.340 -0.001 0.000 0.193 535 R C 0.149 176.395 176.300 -0.090 0.000 0.929 535 R CA 0.235 56.312 56.100 -0.039 0.000 1.038 535 R CB 0.572 30.875 30.300 0.004 0.000 1.009 535 R HN 0.496 nan 8.270 nan 0.000 0.512 536 S N -0.488 115.138 115.700 -0.124 0.000 2.638 536 S HA 0.443 4.912 4.470 -0.001 0.000 0.302 536 S C -1.237 173.222 174.600 -0.234 0.000 1.096 536 S CA -0.664 57.467 58.200 -0.116 0.000 0.953 536 S CB 1.198 64.352 63.200 -0.076 0.000 1.107 536 S HN 0.023 nan 8.310 nan 0.000 0.503 537 Y N 1.661 121.919 120.300 -0.070 0.000 2.327 537 Y HA 0.471 5.020 4.550 -0.001 0.000 0.336 537 Y C 0.916 176.782 175.900 -0.055 0.000 1.035 537 Y CA -0.100 57.960 58.100 -0.066 0.000 1.165 537 Y CB 0.704 39.112 38.460 -0.086 0.000 1.181 537 Y HN 0.447 nan 8.280 nan 0.000 0.494 538 E N 2.695 122.951 120.200 0.095 0.000 2.408 538 E HA 0.604 4.953 4.350 -0.001 0.000 0.275 538 E C -1.833 174.723 176.600 -0.074 0.000 0.935 538 E CA -1.034 55.355 56.400 -0.019 0.000 0.775 538 E CB 3.224 32.834 29.700 -0.149 0.000 1.277 538 E HN 0.402 nan 8.360 nan 0.000 0.455 539 L N 0.152 121.295 121.223 -0.133 0.000 2.565 539 L HA 0.703 5.042 4.340 -0.001 0.000 0.261 539 L C -0.744 176.066 176.870 -0.100 0.000 0.932 539 L CA -0.009 54.708 54.840 -0.204 0.000 0.878 539 L CB 2.057 43.911 42.059 -0.341 0.000 1.333 539 L HN 0.667 nan 8.230 nan 0.000 0.409 540 G N 1.999 110.755 108.800 -0.074 0.000 2.708 540 G HA2 0.685 4.644 3.960 -0.001 0.000 0.289 540 G HA3 0.685 4.644 3.960 -0.001 0.000 0.289 540 G C -1.698 173.189 174.900 -0.021 0.000 1.416 540 G CA -0.137 44.974 45.100 0.017 0.000 0.829 540 G HN 1.020 nan 8.290 nan 0.000 0.480 541 V N -1.577 118.322 119.914 -0.026 0.000 2.540 541 V HA 0.825 4.944 4.120 -0.001 0.000 0.302 541 V C -0.900 175.050 176.094 -0.240 0.000 1.035 541 V CA -1.117 61.034 62.300 -0.249 0.000 0.873 541 V CB 1.334 32.758 31.823 -0.666 0.000 0.992 541 V HN 0.824 nan 8.190 nan 0.000 0.428 542 L N 5.604 126.709 121.223 -0.196 0.000 2.282 542 L HA 0.706 5.045 4.340 -0.001 0.000 0.288 542 L C -0.890 175.947 176.870 -0.055 0.000 1.033 542 L CA -0.141 54.684 54.840 -0.025 0.000 0.807 542 L CB 0.897 42.965 42.059 0.015 0.000 1.209 542 L HN 0.638 nan 8.230 nan 0.000 0.423 543 F N 6.168 126.312 119.950 0.325 0.000 2.404 543 F HA 0.477 5.003 4.527 -0.001 0.000 0.358 543 F C -0.108 176.021 175.800 0.549 0.000 1.120 543 F CA -0.331 57.929 58.000 0.435 0.000 1.144 543 F CB 0.737 39.956 39.000 0.366 0.000 1.133 543 F HN 0.238 nan 8.300 nan 0.000 0.495 544 L N 6.012 127.627 121.223 0.653 0.000 2.333 544 L HA 0.358 4.697 4.340 -0.001 0.000 0.280 544 L C -1.690 175.387 176.870 0.344 0.000 1.004 544 L CA -1.918 53.166 54.840 0.406 0.000 0.820 544 L CB 2.311 44.525 42.059 0.259 0.000 1.247 544 L HN 0.308 nan 8.230 nan 0.000 0.416 545 P HA -0.223 nan 4.420 nan 0.000 0.216 545 P C 1.628 178.956 177.300 0.047 0.000 1.154 545 P CA 1.514 64.389 63.100 -0.374 0.000 0.865 545 P CB 0.216 31.579 31.700 -0.562 0.000 0.789 546 S N -0.443 115.293 115.700 0.059 0.000 2.400 546 S HA -0.180 4.289 4.470 -0.001 0.000 0.232 546 S C 2.016 176.701 174.600 0.143 0.000 1.025 546 S CA 1.329 59.587 58.200 0.097 0.000 0.993 546 S CB -1.444 61.818 63.200 0.103 0.000 0.808 546 S HN 0.155 nan 8.310 nan 0.000 0.478 547 A N 0.850 123.795 122.820 0.210 0.000 2.168 547 A HA 0.404 4.723 4.320 -0.001 0.000 0.215 547 A C 1.927 179.609 177.584 0.163 0.000 1.152 547 A CA 0.603 52.742 52.037 0.170 0.000 0.716 547 A CB -0.440 18.668 19.000 0.180 0.000 0.794 547 A HN 0.595 nan 8.150 nan 0.000 0.465 548 L N -1.750 119.606 121.223 0.221 0.000 2.728 548 L HA 0.278 4.617 4.340 -0.001 0.000 0.238 548 L C 1.429 178.379 176.870 0.133 0.000 1.143 548 L CA 0.460 55.411 54.840 0.185 0.000 0.937 548 L CB 0.053 42.281 42.059 0.281 0.000 1.225 548 L HN 0.500 nan 8.230 nan 0.000 0.507 549 G N 1.068 109.936 108.800 0.113 0.000 2.143 549 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.248 549 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.248 549 G C 0.033 174.977 174.900 0.074 0.000 0.991 549 G CA 0.182 45.329 45.100 0.079 0.000 0.689 549 G HN 0.253 nan 8.290 nan 0.000 0.522 550 L N -0.888 120.386 121.223 0.086 0.000 2.331 550 L HA 0.610 4.950 4.340 -0.001 0.000 0.268 550 L C 0.905 177.769 176.870 -0.011 0.000 1.015 550 L CA -1.099 53.776 54.840 0.057 0.000 0.807 550 L CB 0.855 42.982 42.059 0.114 0.000 1.293 550 L HN -0.097 nan 8.230 nan 0.000 0.451 551 D N -0.710 119.675 120.400 -0.026 0.000 2.324 551 D HA 0.057 4.696 4.640 -0.001 0.000 0.212 551 D C 0.237 176.472 176.300 -0.109 0.000 0.984 551 D CA 0.709 54.674 54.000 -0.057 0.000 0.885 551 D CB 0.899 41.684 40.800 -0.025 0.000 0.996 551 D HN 0.571 nan 8.370 nan 0.000 0.505 552 S N -0.787 114.848 115.700 -0.108 0.000 2.596 552 S HA 0.549 5.018 4.470 -0.001 0.000 0.270 552 S C -1.039 173.479 174.600 -0.137 0.000 1.155 552 S CA -0.941 57.177 58.200 -0.137 0.000 0.827 552 S CB 1.181 64.432 63.200 0.085 0.000 1.130 552 S HN -0.051 nan 8.310 nan 0.000 0.467 553 F N 1.361 121.388 119.950 0.128 0.000 2.421 553 F HA 0.527 5.053 4.527 -0.001 0.000 0.337 553 F C 0.765 176.604 175.800 0.064 0.000 1.105 553 F CA -0.974 57.096 58.000 0.117 0.000 1.049 553 F CB 1.428 40.481 39.000 0.088 0.000 1.139 553 F HN 0.558 nan 8.300 nan 0.000 0.479 554 K N 2.457 123.012 120.400 0.258 0.000 2.350 554 K HA 0.298 4.617 4.320 -0.001 0.000 0.279 554 K C -0.766 175.887 176.600 0.088 0.000 1.027 554 K CA -0.336 56.026 56.287 0.126 0.000 0.969 554 K CB 0.944 33.499 32.500 0.092 0.000 0.954 554 K HN 0.479 nan 8.250 nan 0.000 0.474 555 V N 5.214 125.145 119.914 0.029 0.000 2.555 555 V HA 0.055 4.174 4.120 -0.001 0.000 0.286 555 V C 0.543 176.606 176.094 -0.051 0.000 1.044 555 V CA -0.213 62.077 62.300 -0.017 0.000 1.026 555 V CB 1.007 32.813 31.823 -0.029 0.000 0.981 555 V HN 0.714 nan 8.190 nan 0.000 0.480 556 K N 3.877 124.212 120.400 -0.108 0.000 2.349 556 K HA 0.285 4.604 4.320 -0.001 0.000 0.288 556 K C 1.172 177.710 176.600 -0.103 0.000 1.058 556 K CA 0.403 56.612 56.287 -0.131 0.000 0.953 556 K CB 1.208 33.565 32.500 -0.239 0.000 0.997 556 K HN 0.860 nan 8.250 nan 0.000 0.477 557 Q N 2.820 122.579 119.800 -0.068 0.000 2.187 557 Q HA -0.040 4.299 4.340 -0.001 0.000 0.199 557 Q C 0.898 176.879 176.000 -0.031 0.000 0.957 557 Q CA 1.886 57.660 55.803 -0.048 0.000 0.857 557 Q CB -0.368 28.350 28.738 -0.034 0.000 0.929 557 Q HN 0.665 nan 8.270 nan 0.000 0.453 558 K N -0.262 120.122 120.400 -0.026 0.000 2.450 558 K HA 0.626 4.945 4.320 -0.001 0.000 0.257 558 K C 0.102 176.696 176.600 -0.009 0.000 0.953 558 K CA -0.390 55.911 56.287 0.024 0.000 0.844 558 K CB 0.394 32.925 32.500 0.052 0.000 1.103 558 K HN 0.354 nan 8.250 nan 0.000 0.429 559 F N 1.461 121.311 119.950 -0.167 0.000 2.154 559 F HA 0.052 4.578 4.527 -0.002 0.000 0.301 559 F C 0.163 175.684 175.800 -0.465 0.000 1.087 559 F CA 1.599 59.365 58.000 -0.389 0.000 1.274 559 F CB -0.024 38.640 39.000 -0.560 0.000 1.009 559 F HN 0.578 nan 8.300 nan 0.000 0.485 570 F N 6.254 125.930 119.950 -0.456 0.000 2.467 570 F HA 0.497 5.023 4.527 -0.001 0.000 0.362 570 F C -1.699 173.664 175.800 -0.728 0.000 1.090 570 F CA -1.948 55.449 58.000 -1.004 0.000 1.202 570 F CB 1.367 39.672 39.000 -1.158 0.000 1.113 570 F HN 0.381 nan 8.300 nan 0.000 0.541 571 P HA 0.028 nan 4.420 nan 0.000 0.244 571 P C -0.554 176.481 177.300 -0.443 0.000 1.769 571 P CA 0.097 62.681 63.100 -0.860 0.000 1.102 571 P CB 0.125 31.107 31.700 -1.197 0.000 1.937 572 V N 6.175 125.942 119.914 -0.245 0.000 2.493 572 V HA -0.027 4.092 4.120 -0.001 0.000 0.292 572 V C -0.910 175.136 176.094 -0.080 0.000 1.016 572 V CA -0.359 61.813 62.300 -0.213 0.000 1.097 572 V CB 0.356 32.037 31.823 -0.236 0.000 0.947 572 V HN 0.353 nan 8.190 nan 0.000 0.479 573 P HA 0.056 nan 4.420 nan 0.000 0.236 573 P C -0.376 176.799 177.300 -0.208 0.000 1.177 573 P CA 0.799 63.792 63.100 -0.179 0.000 0.773 573 P CB 0.066 31.794 31.700 0.046 0.000 0.878 574 Y N -2.834 117.398 120.300 -0.113 0.000 2.662 574 Y HA 0.659 5.208 4.550 -0.002 0.000 0.335 574 Y C -0.149 175.588 175.900 -0.272 0.000 1.066 574 Y CA -1.918 55.971 58.100 -0.351 0.000 1.116 574 Y CB 0.076 38.177 38.460 -0.598 0.000 1.308 574 Y HN -0.380 nan 8.280 nan 0.000 0.502 575 D N 1.308 121.636 120.400 -0.120 0.000 2.341 575 D HA 0.439 5.078 4.640 -0.001 0.000 0.245 575 D C -0.697 175.526 176.300 -0.129 0.000 1.106 575 D CA 0.206 54.120 54.000 -0.145 0.000 0.905 575 D CB 1.452 42.139 40.800 -0.188 0.000 1.202 575 D HN 0.501 nan 8.370 nan 0.000 0.426 576 L N 1.873 122.980 121.223 -0.194 0.000 2.388 576 L HA 0.412 4.751 4.340 -0.001 0.000 0.264 576 L C -2.087 174.552 176.870 -0.384 0.000 0.998 576 L CA -1.726 52.904 54.840 -0.349 0.000 0.817 576 L CB 2.058 43.956 42.059 -0.268 0.000 1.338 576 L HN 0.230 nan 8.230 nan 0.000 0.414 577 P HA 0.360 nan 4.420 nan 0.000 0.274 577 P C -2.752 174.184 177.300 -0.607 0.000 1.246 577 P CA -1.429 60.973 63.100 -1.162 0.000 0.795 577 P CB -0.213 30.693 31.700 -1.324 0.000 1.006 578 P HA 0.201 nan 4.420 nan 0.000 0.271 578 P C -0.311 177.013 177.300 0.039 0.000 1.218 578 P CA 0.023 62.982 63.100 -0.236 0.000 0.780 578 P CB 0.481 32.015 31.700 -0.277 0.000 0.901 579 E N 2.228 122.505 120.200 0.127 0.000 2.167 579 E HA 0.191 4.541 4.350 -0.001 0.000 0.284 579 E C -0.442 176.358 176.600 0.334 0.000 1.016 579 E CA -0.897 55.626 56.400 0.205 0.000 0.817 579 E CB 0.503 30.253 29.700 0.082 0.000 1.080 579 E HN 0.282 nan 8.360 nan 0.000 0.397 580 L N 5.382 126.773 121.223 0.279 0.000 2.506 580 L HA -0.025 4.314 4.340 -0.001 0.000 0.281 580 L C -0.523 176.414 176.870 0.112 0.000 1.228 580 L CA 0.223 55.003 54.840 -0.100 0.000 0.850 580 L CB 0.079 42.073 42.059 -0.108 0.000 1.110 580 L HN 0.474 nan 8.230 nan 0.000 0.496 581 Y N 2.931 123.177 120.300 -0.089 0.000 2.788 581 Y HA 0.224 4.773 4.550 -0.001 0.000 0.341 581 Y C 1.112 177.011 175.900 -0.002 0.000 1.258 581 Y CA 0.099 58.200 58.100 0.002 0.000 1.503 581 Y CB -0.108 38.380 38.460 0.046 0.000 1.325 581 Y HN 0.739 nan 8.280 nan 0.000 0.614 582 G N 0.651 109.525 108.800 0.123 0.000 2.616 582 G HA2 0.290 4.249 3.960 -0.001 0.000 0.268 582 G HA3 0.290 4.249 3.960 -0.001 0.000 0.268 582 G C 0.784 175.729 174.900 0.075 0.000 1.213 582 G CA -0.028 45.113 45.100 0.069 0.000 0.926 582 G HN 0.687 nan 8.290 nan 0.000 0.523 583 S N -0.770 114.961 115.700 0.052 0.000 2.419 583 S HA -0.148 4.321 4.470 -0.001 0.000 0.233 583 S C 1.731 176.360 174.600 0.048 0.000 1.016 583 S CA 1.551 59.782 58.200 0.050 0.000 0.974 583 S CB -0.215 63.007 63.200 0.036 0.000 0.786 583 S HN 0.740 nan 8.310 nan 0.000 0.492 584 K N 0.642 121.062 120.400 0.033 0.000 2.404 584 K HA 0.259 4.578 4.320 -0.001 0.000 0.194 584 K C -0.484 176.122 176.600 0.010 0.000 1.023 584 K CA -0.149 56.154 56.287 0.026 0.000 1.094 584 K CB -0.003 32.509 32.500 0.020 0.000 0.841 584 K HN 0.168 nan 8.250 nan 0.000 0.523 585 D N 2.155 122.549 120.400 -0.012 0.000 2.341 585 D HA 0.214 4.853 4.640 -0.001 0.000 0.245 585 D C -0.376 175.897 176.300 -0.044 0.000 1.106 585 D CA 0.015 53.944 54.000 -0.119 0.000 0.905 585 D CB 1.153 41.768 40.800 -0.308 0.000 1.202 585 D HN 0.092 nan 8.370 nan 0.000 0.426 586 R N 1.121 121.569 120.500 -0.087 0.000 2.795 586 R HA 0.414 4.753 4.340 -0.001 0.000 0.275 586 R C -2.452 173.928 176.300 0.132 0.000 0.981 586 R CA -1.661 54.483 56.100 0.073 0.000 0.917 586 R CB 2.397 32.749 30.300 0.086 0.000 1.202 586 R HN 0.239 nan 8.270 nan 0.000 0.469 587 P HA -0.095 nan 4.420 nan 0.000 0.271 587 P C -0.563 177.014 177.300 0.462 0.000 1.216 587 P CA -0.201 63.271 63.100 0.621 0.000 0.776 587 P CB 0.655 32.651 31.700 0.493 0.000 0.881 588 W N 5.502 127.043 121.300 0.401 0.000 2.347 588 W HA 0.168 4.827 4.660 -0.002 0.000 0.333 588 W C -1.402 175.378 176.519 0.435 0.000 1.383 588 W CA 0.272 57.765 57.345 0.245 0.000 1.283 588 W CB 0.031 29.510 29.460 0.032 0.000 1.253 588 W HN 0.263 nan 8.180 nan 0.000 0.563 589 I N 9.567 129.839 120.570 -0.497 0.000 2.447 589 I HA 0.066 4.235 4.170 -0.001 0.000 0.287 589 I C 0.689 176.538 176.117 -0.447 0.000 1.023 589 I CA -0.786 60.340 61.300 -0.290 0.000 1.083 589 I CB 1.267 39.145 38.000 -0.203 0.000 1.245 589 I HN 0.601 nan 8.210 nan 0.000 0.434 590 W N 6.632 127.757 121.300 -0.292 0.000 2.584 590 W HA 0.010 4.669 4.660 -0.001 0.000 0.264 590 W C 0.761 177.453 176.519 0.288 0.000 1.264 590 W CA 0.673 58.048 57.345 0.051 0.000 1.306 590 W CB -1.011 28.766 29.460 0.529 0.000 1.110 590 W HN 0.588 nan 8.180 nan 0.000 0.606 591 N N 1.969 120.778 118.700 0.182 0.000 2.380 591 N HA 0.147 4.886 4.740 -0.001 0.000 0.255 591 N C -0.076 175.375 175.510 -0.097 0.000 1.158 591 N CA -0.133 52.862 53.050 -0.092 0.000 0.878 591 N CB -0.994 37.374 38.487 -0.197 0.000 1.138 591 N HN 0.456 nan 8.380 nan 0.000 0.509 592 I N -4.201 116.290 120.570 -0.131 0.000 3.002 592 I HA 0.751 4.920 4.170 -0.001 0.000 0.310 592 I C -2.910 172.943 176.117 -0.440 0.000 1.087 592 I CA -2.755 58.369 61.300 -0.294 0.000 1.017 592 I CB 2.473 40.264 38.000 -0.348 0.000 1.226 592 I HN -0.299 nan 8.210 nan 0.000 0.443 593 P HA 0.333 nan 4.420 nan 0.000 0.281 593 P C -1.789 175.134 177.300 -0.628 0.000 1.249 593 P CA -0.148 62.723 63.100 -0.383 0.000 0.810 593 P CB 0.378 31.931 31.700 -0.244 0.000 1.008 594 Y N 0.365 120.658 120.300 -0.012 0.000 2.349 594 Y HA 0.293 4.842 4.550 -0.002 0.000 0.324 594 Y C 0.909 176.789 175.900 -0.033 0.000 1.005 594 Y CA -0.606 57.461 58.100 -0.055 0.000 1.240 594 Y CB 1.570 39.928 38.460 -0.170 0.000 1.117 594 Y HN 0.125 nan 8.280 nan 0.000 0.463 595 V N -1.586 118.402 119.914 0.124 0.000 3.432 595 V HA 0.261 4.380 4.120 -0.001 0.000 0.298 595 V C 1.208 177.382 176.094 0.133 0.000 1.464 595 V CA -0.182 62.185 62.300 0.111 0.000 1.046 595 V CB 0.465 32.314 31.823 0.045 0.000 0.887 595 V HN 0.396 nan 8.190 nan 0.000 0.441 596 K N 2.363 122.859 120.400 0.160 0.000 2.103 596 K HA 0.425 4.744 4.320 -0.001 0.000 0.204 596 K C 0.872 177.559 176.600 0.144 0.000 1.052 596 K CA 1.394 57.761 56.287 0.134 0.000 0.945 596 K CB 0.070 32.647 32.500 0.128 0.000 0.722 596 K HN 0.719 nan 8.250 nan 0.000 0.443 597 A N 2.009 124.951 122.820 0.204 0.000 2.488 597 A HA 0.513 4.832 4.320 -0.001 0.000 0.298 597 A C -2.754 174.990 177.584 0.266 0.000 1.044 597 A CA -1.408 50.739 52.037 0.184 0.000 0.693 597 A CB 1.832 20.913 19.000 0.135 0.000 1.272 597 A HN -0.146 nan 8.150 nan 0.000 0.402 598 P HA 0.354 nan 4.420 nan 0.000 0.276 598 P C -1.017 176.329 177.300 0.077 0.000 1.252 598 P CA -0.007 63.228 63.100 0.225 0.000 0.802 598 P CB 0.934 32.724 31.700 0.151 0.000 1.035 599 D N -1.063 119.339 120.400 0.003 0.000 2.506 599 D HA 0.051 4.690 4.640 -0.001 0.000 0.272 599 D C 1.011 177.284 176.300 -0.046 0.000 1.214 599 D CA -0.295 53.556 54.000 -0.247 0.000 1.067 599 D CB -0.884 39.594 40.800 -0.537 0.000 1.117 599 D HN 0.353 nan 8.370 nan 0.000 0.578 600 T N -3.883 110.655 114.554 -0.026 0.000 3.098 600 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 600 T C 0.980 175.680 174.700 0.001 0.000 1.145 600 T CA 0.906 63.008 62.100 0.004 0.000 1.092 600 T CB -0.602 68.261 68.868 -0.009 0.000 0.908 600 T HN 0.498 nan 8.240 nan 0.000 0.526 601 H N 0.101 119.163 119.070 -0.014 0.000 2.652 601 H HA 0.376 4.932 4.556 -0.001 0.000 0.274 601 H C 1.845 177.200 175.328 0.046 0.000 1.021 601 H CA -0.004 56.058 56.048 0.024 0.000 1.187 601 H CB 0.604 30.393 29.762 0.045 0.000 1.505 601 H HN 0.561 nan 8.280 nan 0.000 0.530 602 G N 1.551 110.438 108.800 0.145 0.000 2.157 602 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.248 602 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.248 602 G C 0.007 175.002 174.900 0.158 0.000 0.979 602 G CA -0.155 45.017 45.100 0.120 0.000 0.650 602 G HN 0.282 nan 8.290 nan 0.000 0.529 603 N N 0.043 118.871 118.700 0.214 0.000 2.477 603 N HA 0.771 5.510 4.740 -0.001 0.000 0.284 603 N C 0.623 176.378 175.510 0.407 0.000 1.182 603 N CA -0.278 52.931 53.050 0.265 0.000 0.949 603 N CB 0.738 39.388 38.487 0.272 0.000 1.204 603 N HN 0.108 nan 8.380 nan 0.000 0.526 604 M N -0.340 119.477 119.600 0.362 0.000 2.823 604 M HA 0.388 4.867 4.480 -0.001 0.000 0.282 604 M C -0.457 176.022 176.300 0.298 0.000 1.177 604 M CA -0.564 54.950 55.300 0.357 0.000 0.871 604 M CB 1.556 34.271 32.600 0.192 0.000 1.595 604 M HN 0.489 nan 8.290 nan 0.000 0.524 605 W N 1.546 122.727 121.300 -0.198 0.000 2.475 605 W HA 0.631 5.290 4.660 -0.002 0.000 0.320 605 W C -2.163 174.291 176.519 -0.109 0.000 1.022 605 W CA -0.547 56.702 57.345 -0.160 0.000 1.240 605 W CB 1.313 30.596 29.460 -0.295 0.000 1.328 605 W HN 0.285 nan 8.180 nan 0.000 0.439 606 V N 7.746 127.361 119.914 -0.499 0.000 2.454 606 V HA 0.196 4.315 4.120 -0.001 0.000 0.267 606 V C -1.360 174.376 176.094 -0.597 0.000 0.993 606 V CA -1.043 60.995 62.300 -0.437 0.000 0.836 606 V CB 0.676 32.357 31.823 -0.236 0.000 1.055 606 V HN 0.498 nan 8.190 nan 0.000 0.452 607 P HA 0.000 nan 4.420 nan 0.000 0.216 607 P CA 0.000 62.737 63.100 -0.605 0.000 0.800 607 P CB 0.000 31.385 31.700 -0.526 0.000 0.726