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 1rg1_1_A DATA FIRST_RESID 162 DATA SEQUENCE NPFQFYLTRV SGVKPKYNSG ALHIKDILSP LFGTLVSSAQ FNYCFDVDWL DATA SEQUENCE VKQYPPEFRK KPILLVHGDK REAKAHLHAQ AKPYENISLC QAKLDIAFGT DATA SEQUENCE HHTKMMLLLY EEGLRVVIHT SNLIHADWHQ KTQGIWLSPL YPRIADGTHK DATA SEQUENCE SGESPTHFKA NLISYLTAYN APSLKEWIDV IHKHDLSETN VYLIGSTPGR DATA SEQUENCE FQGSQKDNWG HFRLKKLLKD HASSMXXXXS WPVVGQFSSV GSLGADESKW DATA SEQUENCE LCSEFKESML TLGXXXXXXX XXXVPLYLIY PSVENVRTSL EGYPAGGSLP DATA SEQUENCE YSIQTAEKQN WLHSYFHKWS AETSGRSNAM PHIKTYMRPS PDFSKIAWFL DATA SEQUENCE VTSANLSKAA WGALEKNGTQ LMIRSYELGV LFLPSALGLD SFKVKQKFXX DATA SEQUENCE XXXXXXXTFP VPYDLPPELY GSKDRPWIWN IPYVKAPDTH GNMWVPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 162 N HA 0.000 nan 4.740 nan 0.000 0.220 162 N C 0.000 175.377 175.510 -0.221 0.000 1.280 162 N CA 0.000 52.938 53.050 -0.186 0.000 0.885 162 N CB 0.000 38.404 38.487 -0.139 0.000 1.341 163 P HA 0.117 nan 4.420 nan 0.000 0.231 163 P C 0.926 178.065 177.300 -0.269 0.000 1.168 163 P CA 0.603 63.464 63.100 -0.399 0.000 0.779 163 P CB 0.143 31.458 31.700 -0.642 0.000 0.844 164 F N -0.111 119.827 119.950 -0.020 0.000 2.317 164 F HA 0.126 4.652 4.527 -0.002 0.000 0.293 164 F C 1.316 177.286 175.800 0.283 0.000 1.085 164 F CA 0.266 58.293 58.000 0.045 0.000 1.390 164 F CB -1.008 37.733 39.000 -0.431 0.000 1.077 164 F HN -0.194 nan 8.300 nan 0.000 0.517 165 Q N -0.376 119.548 119.800 0.207 0.000 2.457 165 Q HA -0.267 4.072 4.340 -0.002 0.000 0.283 165 Q C -0.467 175.710 176.000 0.295 0.000 1.234 165 Q CA 0.670 56.581 55.803 0.179 0.000 0.877 165 Q CB -2.467 26.405 28.738 0.223 0.000 1.250 165 Q HN 0.506 nan 8.270 nan 0.000 0.481 166 F N 0.685 120.578 119.950 -0.095 0.000 2.405 166 F HA 0.504 5.030 4.527 -0.002 0.000 0.355 166 F C -0.418 175.240 175.800 -0.238 0.000 1.121 166 F CA -0.688 57.333 58.000 0.034 0.000 1.112 166 F CB 0.654 39.529 39.000 -0.209 0.000 1.126 166 F HN -0.039 nan 8.300 nan 0.000 0.481 167 Y N 5.243 125.275 120.300 -0.446 0.000 2.570 167 Y HA 0.593 5.142 4.550 -0.002 0.000 0.345 167 Y C -0.705 174.932 175.900 -0.437 0.000 1.014 167 Y CA -1.180 56.733 58.100 -0.312 0.000 1.063 167 Y CB 1.605 40.025 38.460 -0.066 0.000 1.272 167 Y HN 0.394 nan 8.280 nan 0.000 0.477 168 L N 1.396 122.593 121.223 -0.043 0.000 2.352 168 L HA 0.562 4.901 4.340 -0.002 0.000 0.269 168 L C 0.266 177.157 176.870 0.035 0.000 1.034 168 L CA -1.084 53.711 54.840 -0.074 0.000 0.806 168 L CB 1.653 43.615 42.059 -0.162 0.000 1.244 168 L HN 0.754 nan 8.230 nan 0.000 0.447 169 T N -1.001 113.555 114.554 0.004 0.000 2.898 169 T HA 0.246 4.595 4.350 -0.002 0.000 0.301 169 T C 0.353 175.116 174.700 0.105 0.000 1.049 169 T CA -0.759 61.382 62.100 0.070 0.000 1.095 169 T CB 0.529 69.379 68.868 -0.030 0.000 0.976 169 T HN 0.437 nan 8.240 nan 0.000 0.539 170 R N 0.693 121.306 120.500 0.188 0.000 2.623 170 R HA 0.358 4.697 4.340 -0.002 0.000 0.271 170 R C -0.677 175.690 176.300 0.112 0.000 1.043 170 R CA -0.336 55.857 56.100 0.155 0.000 1.083 170 R CB 0.389 30.797 30.300 0.181 0.000 0.974 170 R HN 0.458 nan 8.270 nan 0.000 0.436 171 V N 2.613 122.557 119.914 0.050 0.000 2.409 171 V HA 0.115 4.234 4.120 -0.002 0.000 0.291 171 V C 0.200 176.270 176.094 -0.040 0.000 1.020 171 V CA -0.571 61.719 62.300 -0.017 0.000 0.848 171 V CB 1.668 33.470 31.823 -0.034 0.000 0.990 171 V HN 0.899 nan 8.190 nan 0.000 0.430 172 S N 3.828 119.448 115.700 -0.133 0.000 2.513 172 S HA 0.602 5.071 4.470 -0.002 0.000 0.276 172 S C 0.948 175.481 174.600 -0.112 0.000 1.254 172 S CA 0.496 58.630 58.200 -0.110 0.000 1.053 172 S CB 1.033 64.167 63.200 -0.110 0.000 0.958 172 S HN 2.192 nan 8.310 nan 0.000 0.491 173 G N 1.521 110.305 108.800 -0.028 0.000 2.134 173 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.209 173 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.209 173 G C -0.009 174.896 174.900 0.008 0.000 0.993 173 G CA -0.038 45.058 45.100 -0.008 0.000 0.669 173 G HN 1.934 nan 8.290 nan 0.000 0.519 174 V N -3.105 116.828 119.914 0.031 0.000 2.994 174 V HA 0.817 4.936 4.120 -0.002 0.000 0.318 174 V C 0.683 176.853 176.094 0.128 0.000 1.085 174 V CA -1.778 60.576 62.300 0.089 0.000 0.998 174 V CB 1.431 33.314 31.823 0.100 0.000 1.063 174 V HN 0.268 nan 8.190 nan 0.000 0.447 175 K N 2.748 123.264 120.400 0.192 0.000 2.489 175 K HA 0.174 4.493 4.320 -0.002 0.000 0.278 175 K C -1.566 175.065 176.600 0.052 0.000 1.000 175 K CA -0.595 55.749 56.287 0.095 0.000 1.012 175 K CB 0.554 33.081 32.500 0.045 0.000 0.903 175 K HN 0.593 nan 8.250 nan 0.000 0.485 176 P HA -0.264 nan 4.420 nan 0.000 0.220 176 P C 0.691 177.974 177.300 -0.030 0.000 1.144 176 P CA 1.493 64.595 63.100 0.003 0.000 0.800 176 P CB 0.096 31.792 31.700 -0.007 0.000 0.772 177 K N -0.947 119.375 120.400 -0.129 0.000 2.209 177 K HA -0.158 4.161 4.320 -0.002 0.000 0.204 177 K C 1.415 177.904 176.600 -0.186 0.000 1.048 177 K CA 1.285 57.444 56.287 -0.213 0.000 0.940 177 K CB -0.854 31.425 32.500 -0.368 0.000 0.729 177 K HN 0.077 nan 8.250 nan 0.000 0.451 178 Y N 0.939 121.258 120.300 0.032 0.000 2.511 178 Y HA 0.137 4.686 4.550 -0.002 0.000 0.279 178 Y C 0.974 176.903 175.900 0.048 0.000 1.157 178 Y CA 0.088 58.211 58.100 0.038 0.000 1.300 178 Y CB 0.189 38.657 38.460 0.014 0.000 1.052 178 Y HN 0.185 nan 8.280 nan 0.000 0.529 179 N N -1.143 117.651 118.700 0.158 0.000 2.214 179 N HA 0.011 4.749 4.740 -0.002 0.000 0.214 179 N C 1.449 177.025 175.510 0.110 0.000 1.132 179 N CA 0.540 53.667 53.050 0.127 0.000 0.856 179 N CB 0.196 38.741 38.487 0.097 0.000 1.020 179 N HN 0.210 nan 8.380 nan 0.000 0.509 180 S N -0.503 115.255 115.700 0.096 0.000 2.348 180 S HA -0.073 4.396 4.470 -0.002 0.000 0.221 180 S C 1.719 176.382 174.600 0.105 0.000 1.033 180 S CA 1.130 59.374 58.200 0.073 0.000 1.010 180 S CB -0.679 62.543 63.200 0.037 0.000 0.891 180 S HN 0.290 nan 8.310 nan 0.000 0.442 181 G N 1.041 109.928 108.800 0.145 0.000 3.591 181 G HA2 0.608 4.567 3.960 -0.002 0.000 0.282 181 G HA3 0.608 4.567 3.960 -0.002 0.000 0.282 181 G C -0.072 174.999 174.900 0.284 0.000 1.238 181 G CA 0.101 45.319 45.100 0.196 0.000 0.993 181 G HN 0.727 nan 8.290 nan 0.000 0.542 182 A N 0.168 123.117 122.820 0.215 0.000 2.337 182 A HA 0.884 5.203 4.320 -0.002 0.000 0.331 182 A C -0.708 176.968 177.584 0.152 0.000 1.137 182 A CA -0.582 51.575 52.037 0.201 0.000 0.807 182 A CB 1.338 20.431 19.000 0.155 0.000 1.250 182 A HN 0.266 nan 8.150 nan 0.000 0.468 183 L N 1.231 122.533 121.223 0.131 0.000 2.365 183 L HA 0.432 4.771 4.340 -0.002 0.000 0.273 183 L C -0.385 176.599 176.870 0.190 0.000 1.000 183 L CA -0.718 54.170 54.840 0.081 0.000 0.819 183 L CB 2.024 44.043 42.059 -0.067 0.000 1.284 183 L HN 0.961 nan 8.230 nan 0.000 0.418 184 H N 1.393 120.505 119.070 0.069 0.000 2.508 184 H HA 0.284 4.839 4.556 -0.002 0.000 0.344 184 H C 0.771 176.049 175.328 -0.083 0.000 1.192 184 H CA -0.204 55.914 56.048 0.117 0.000 1.290 184 H CB 1.646 31.437 29.762 0.049 0.000 1.571 184 H HN 0.630 nan 8.280 nan 0.000 0.555 185 I N 1.963 121.967 120.570 -0.943 0.000 2.315 185 I HA -0.267 3.902 4.170 -0.002 0.000 0.251 185 I C 1.591 177.322 176.117 -0.644 0.000 1.125 185 I CA 1.498 62.158 61.300 -1.065 0.000 1.392 185 I CB -0.106 36.800 38.000 -1.824 0.000 1.065 185 I HN 0.644 nan 8.210 nan 0.000 0.424 186 K N 0.539 120.731 120.400 -0.346 0.000 2.097 186 K HA -0.190 4.129 4.320 -0.002 0.000 0.206 186 K C 1.671 178.146 176.600 -0.208 0.000 1.049 186 K CA 1.813 57.980 56.287 -0.199 0.000 0.933 186 K CB -0.182 32.316 32.500 -0.003 0.000 0.717 186 K HN 0.493 nan 8.250 nan 0.000 0.442 187 D N 0.791 121.086 120.400 -0.174 0.000 2.144 187 D HA -0.119 4.520 4.640 -0.002 0.000 0.200 187 D C 1.914 177.851 176.300 -0.606 0.000 0.978 187 D CA 1.023 54.898 54.000 -0.209 0.000 0.833 187 D CB -0.080 40.665 40.800 -0.092 0.000 0.961 187 D HN 0.225 nan 8.370 nan 0.000 0.470 188 I N 0.744 120.908 120.570 -0.677 0.000 2.361 188 I HA -0.197 3.972 4.170 -0.002 0.000 0.251 188 I C 2.095 177.740 176.117 -0.785 0.000 1.133 188 I CA 0.820 61.544 61.300 -0.959 0.000 1.413 188 I CB -0.029 37.620 38.000 -0.585 0.000 1.073 188 I HN -0.064 nan 8.210 nan 0.000 0.424 189 L N 0.003 120.919 121.223 -0.512 0.000 2.607 189 L HA 0.113 4.452 4.340 -0.002 0.000 0.228 189 L C 1.369 178.216 176.870 -0.038 0.000 1.123 189 L CA -0.277 54.378 54.840 -0.308 0.000 0.890 189 L CB -0.142 41.609 42.059 -0.513 0.000 1.103 189 L HN 0.212 nan 8.230 nan 0.000 0.468 190 S N 0.527 116.176 115.700 -0.086 0.000 2.584 190 S HA 0.127 4.595 4.470 -0.002 0.000 0.270 190 S C -1.530 173.232 174.600 0.270 0.000 1.346 190 S CA -0.877 57.371 58.200 0.080 0.000 1.018 190 S CB 0.955 64.187 63.200 0.053 0.000 0.899 190 S HN -0.079 nan 8.310 nan 0.000 0.542 191 P HA 0.063 nan 4.420 nan 0.000 0.223 191 P C 1.243 178.643 177.300 0.167 0.000 1.151 191 P CA 0.697 63.975 63.100 0.297 0.000 0.787 191 P CB -0.086 31.666 31.700 0.088 0.000 0.788 192 L N -2.673 118.636 121.223 0.144 0.000 2.265 192 L HA -0.122 4.217 4.340 -0.002 0.000 0.215 192 L C 1.705 178.553 176.870 -0.037 0.000 1.117 192 L CA 1.224 56.094 54.840 0.051 0.000 0.782 192 L CB -0.712 41.376 42.059 0.048 0.000 0.914 192 L HN -0.040 nan 8.230 nan 0.000 0.441 193 F N -0.348 119.526 119.950 -0.127 0.000 2.754 193 F HA 0.313 4.839 4.527 -0.002 0.000 0.297 193 F C 1.295 176.747 175.800 -0.581 0.000 1.122 193 F CA 0.348 58.203 58.000 -0.240 0.000 1.400 193 F CB 0.418 39.334 39.000 -0.139 0.000 1.117 193 F HN 0.037 nan 8.300 nan 0.000 0.587 194 G N -0.851 107.725 108.800 -0.373 0.000 2.333 194 G HA2 0.126 4.085 3.960 -0.002 0.000 0.330 194 G HA3 0.126 4.085 3.960 -0.002 0.000 0.330 194 G C -1.070 173.702 174.900 -0.213 0.000 1.465 194 G CA -1.152 43.512 45.100 -0.727 0.000 0.996 194 G HN -0.237 nan 8.290 nan 0.000 0.655 195 T N 1.704 116.232 114.554 -0.043 0.000 2.875 195 T HA 0.424 4.773 4.350 -0.002 0.000 0.307 195 T C 0.558 175.234 174.700 -0.041 0.000 1.013 195 T CA -0.160 61.992 62.100 0.087 0.000 0.970 195 T CB 0.726 69.676 68.868 0.136 0.000 0.986 195 T HN 0.664 nan 8.240 nan 0.000 0.536 196 L N 4.549 125.356 121.223 -0.693 0.000 2.485 196 L HA 0.199 4.538 4.340 -0.002 0.000 0.275 196 L C 0.852 177.542 176.870 -0.300 0.000 1.207 196 L CA 0.747 55.259 54.840 -0.547 0.000 0.855 196 L CB 0.735 42.218 42.059 -0.959 0.000 1.114 196 L HN 0.436 nan 8.230 nan 0.000 0.485 197 V N 2.012 121.848 119.914 -0.130 0.000 3.350 197 V HA 0.358 4.477 4.120 -0.002 0.000 0.246 197 V C 0.247 176.327 176.094 -0.023 0.000 1.363 197 V CA 0.816 63.088 62.300 -0.046 0.000 1.162 197 V CB 0.961 32.779 31.823 -0.007 0.000 0.947 197 V HN 0.839 nan 8.190 nan 0.000 0.454 198 S N -0.802 114.901 115.700 0.005 0.000 2.578 198 S HA 0.621 5.090 4.470 -0.002 0.000 0.272 198 S C -1.256 173.505 174.600 0.269 0.000 1.145 198 S CA 0.249 58.517 58.200 0.113 0.000 0.835 198 S CB 1.984 65.227 63.200 0.073 0.000 1.104 198 S HN 0.639 nan 8.310 nan 0.000 0.458 199 S N 1.374 117.272 115.700 0.330 0.000 2.570 199 S HA 0.895 5.364 4.470 -0.002 0.000 0.270 199 S C -1.087 173.549 174.600 0.059 0.000 1.149 199 S CA -0.404 57.913 58.200 0.194 0.000 0.837 199 S CB 1.468 64.760 63.200 0.153 0.000 1.124 199 S HN 1.547 nan 8.310 nan 0.000 0.465 200 A N 1.745 124.362 122.820 -0.339 0.000 2.343 200 A HA 0.775 5.094 4.320 -0.002 0.000 0.316 200 A C -0.883 176.670 177.584 -0.050 0.000 1.104 200 A CA -0.667 51.159 52.037 -0.352 0.000 0.768 200 A CB 1.389 19.854 19.000 -0.892 0.000 1.213 200 A HN 0.674 nan 8.150 nan 0.000 0.456 201 Q N 2.210 122.032 119.800 0.037 0.000 2.413 201 Q HA 0.371 4.710 4.340 -0.002 0.000 0.258 201 Q C -1.568 174.639 176.000 0.346 0.000 1.037 201 Q CA 0.004 55.971 55.803 0.273 0.000 0.764 201 Q CB 1.222 30.166 28.738 0.344 0.000 1.217 201 Q HN 0.617 nan 8.270 nan 0.000 0.490 202 F N 1.946 122.046 119.950 0.250 0.000 2.410 202 F HA 0.452 4.978 4.527 -0.002 0.000 0.348 202 F C 0.995 177.021 175.800 0.376 0.000 1.106 202 F CA -0.167 58.055 58.000 0.370 0.000 1.163 202 F CB 0.831 40.040 39.000 0.348 0.000 1.129 202 F HN 0.388 nan 8.300 nan 0.000 0.516 203 N N 0.923 119.999 118.700 0.628 0.000 3.373 203 N HA 0.044 4.783 4.740 -0.002 0.000 0.275 203 N C -0.606 175.131 175.510 0.377 0.000 1.489 203 N CA -0.391 52.791 53.050 0.221 0.000 0.872 203 N CB 0.741 39.026 38.487 -0.337 0.000 1.555 203 N HN 0.438 nan 8.380 nan 0.000 0.500 204 Y N 0.742 121.043 120.300 0.002 0.000 2.333 204 Y HA 0.465 5.014 4.550 -0.002 0.000 0.287 204 Y C 0.467 176.418 175.900 0.084 0.000 1.149 204 Y CA 0.686 58.885 58.100 0.165 0.000 1.193 204 Y CB -0.158 38.415 38.460 0.188 0.000 1.175 204 Y HN 0.485 nan 8.280 nan 0.000 0.518 205 C N 1.989 121.141 119.300 -0.246 0.000 2.355 205 C HA 0.561 5.020 4.460 -0.002 0.000 0.332 205 C C -1.040 173.759 174.990 -0.320 0.000 1.255 205 C CA -0.718 58.142 59.018 -0.263 0.000 1.792 205 C CB -0.643 26.962 27.740 -0.224 0.000 2.300 205 C HN 0.274 nan 8.230 nan 0.000 0.515 206 F N 1.550 121.497 119.950 -0.006 0.000 2.540 206 F HA 0.389 4.915 4.527 -0.002 0.000 0.317 206 F C 0.050 175.866 175.800 0.026 0.000 1.104 206 F CA -0.510 57.513 58.000 0.039 0.000 0.913 206 F CB 1.225 40.227 39.000 0.005 0.000 1.170 206 F HN 0.442 nan 8.300 nan 0.000 0.450 207 D N 2.835 123.389 120.400 0.257 0.000 2.464 207 D HA 0.273 4.912 4.640 -0.002 0.000 0.243 207 D C 0.722 177.178 176.300 0.261 0.000 1.104 207 D CA -0.152 53.975 54.000 0.211 0.000 0.883 207 D CB 1.522 42.420 40.800 0.163 0.000 1.050 207 D HN 0.291 nan 8.370 nan 0.000 0.524 208 V N 3.361 123.357 119.914 0.137 0.000 2.343 208 V HA -0.209 3.910 4.120 -0.002 0.000 0.247 208 V C 1.798 177.864 176.094 -0.046 0.000 1.051 208 V CA 1.548 63.857 62.300 0.014 0.000 1.036 208 V CB -0.238 31.531 31.823 -0.090 0.000 0.654 208 V HN 0.510 nan 8.190 nan 0.000 0.451 209 D N -1.133 119.316 120.400 0.081 0.000 2.097 209 D HA -0.228 4.411 4.640 -0.002 0.000 0.195 209 D C 1.747 178.127 176.300 0.133 0.000 0.989 209 D CA 1.647 55.726 54.000 0.132 0.000 0.827 209 D CB -0.323 40.594 40.800 0.195 0.000 0.966 209 D HN 0.658 nan 8.370 nan 0.000 0.456 210 W N 1.581 122.894 121.300 0.021 0.000 2.338 210 W HA -0.200 4.460 4.660 -0.002 0.000 0.304 210 W C 2.122 178.641 176.519 -0.000 0.000 1.212 210 W CA 1.077 58.438 57.345 0.026 0.000 1.264 210 W CB -0.497 28.994 29.460 0.052 0.000 1.142 210 W HN -0.019 nan 8.180 nan 0.000 0.512 211 L N 0.554 121.853 121.223 0.127 0.000 1.989 211 L HA -0.186 4.153 4.340 -0.002 0.000 0.211 211 L C 2.294 179.083 176.870 -0.135 0.000 1.071 211 L CA 2.270 57.069 54.840 -0.069 0.000 0.749 211 L CB -1.464 40.704 42.059 0.183 0.000 0.890 211 L HN -0.026 nan 8.230 nan 0.000 0.431 212 V N -0.156 119.672 119.914 -0.143 0.000 2.392 212 V HA -0.267 3.852 4.120 -0.002 0.000 0.249 212 V C 2.581 178.638 176.094 -0.061 0.000 1.059 212 V CA 1.712 63.920 62.300 -0.153 0.000 1.051 212 V CB -0.809 30.777 31.823 -0.396 0.000 0.658 212 V HN 0.413 nan 8.190 nan 0.000 0.455 213 K N -0.112 120.202 120.400 -0.144 0.000 2.283 213 K HA -0.067 4.252 4.320 -0.002 0.000 0.202 213 K C 2.046 178.501 176.600 -0.242 0.000 1.048 213 K CA 0.728 56.925 56.287 -0.151 0.000 0.948 213 K CB -0.440 31.974 32.500 -0.143 0.000 0.742 213 K HN 0.438 nan 8.250 nan 0.000 0.458 214 Q N -0.445 119.101 119.800 -0.424 0.000 2.297 214 Q HA -0.032 4.307 4.340 -0.002 0.000 0.204 214 Q C 0.167 175.968 176.000 -0.331 0.000 0.962 214 Q CA 0.647 56.138 55.803 -0.520 0.000 0.879 214 Q CB -0.301 27.884 28.738 -0.922 0.000 0.947 214 Q HN 0.337 nan 8.270 nan 0.000 0.462 215 Y N 1.408 121.566 120.300 -0.237 0.000 2.411 215 Y HA 0.133 4.682 4.550 -0.002 0.000 0.333 215 Y C -1.712 174.141 175.900 -0.079 0.000 1.186 215 Y CA -2.361 55.680 58.100 -0.098 0.000 1.381 215 Y CB -0.056 38.384 38.460 -0.034 0.000 1.273 215 Y HN -0.018 nan 8.280 nan 0.000 0.546 216 P HA 0.024 nan 4.420 nan 0.000 0.268 216 P C -2.102 175.158 177.300 -0.067 0.000 1.205 216 P CA -1.062 61.992 63.100 -0.077 0.000 0.771 216 P CB 0.505 32.049 31.700 -0.260 0.000 0.858 217 P HA -0.259 nan 4.420 nan 0.000 0.216 217 P C 1.479 178.742 177.300 -0.062 0.000 1.157 217 P CA 1.711 64.778 63.100 -0.055 0.000 0.880 217 P CB -0.310 31.352 31.700 -0.065 0.000 0.791 218 E N -1.036 119.062 120.200 -0.170 0.000 2.267 218 E HA -0.183 4.166 4.350 -0.002 0.000 0.197 218 E C 1.193 177.813 176.600 0.033 0.000 0.998 218 E CA 1.391 57.699 56.400 -0.152 0.000 0.830 218 E CB -1.018 28.503 29.700 -0.297 0.000 0.751 218 E HN 0.266 nan 8.360 nan 0.000 0.491 219 F N 0.738 120.723 119.950 0.058 0.000 2.721 219 F HA 0.346 4.872 4.527 -0.002 0.000 0.301 219 F C 2.168 177.978 175.800 0.016 0.000 1.096 219 F CA -0.654 57.392 58.000 0.076 0.000 1.308 219 F CB -0.232 38.865 39.000 0.162 0.000 1.086 219 F HN -0.105 nan 8.300 nan 0.000 0.587 220 R N 0.558 121.151 120.500 0.155 0.000 2.241 220 R HA -0.078 4.261 4.340 -0.002 0.000 0.224 220 R C 1.485 177.768 176.300 -0.028 0.000 1.101 220 R CA 0.868 56.980 56.100 0.021 0.000 0.995 220 R CB 0.007 30.327 30.300 0.033 0.000 0.870 220 R HN 0.154 nan 8.270 nan 0.000 0.463 221 K N 0.012 120.427 120.400 0.025 0.000 2.353 221 K HA 0.091 4.410 4.320 -0.002 0.000 0.195 221 K C 0.034 176.634 176.600 0.001 0.000 1.031 221 K CA 0.002 56.298 56.287 0.015 0.000 1.079 221 K CB 0.565 33.085 32.500 0.034 0.000 0.857 221 K HN -0.070 nan 8.250 nan 0.000 0.535 222 K N 2.118 122.520 120.400 0.003 0.000 2.414 222 K HA 0.129 4.448 4.320 -0.002 0.000 0.272 222 K C -2.541 174.025 176.600 -0.057 0.000 0.993 222 K CA -2.032 54.249 56.287 -0.011 0.000 0.964 222 K CB -0.400 32.100 32.500 0.001 0.000 0.925 222 K HN -0.105 nan 8.250 nan 0.000 0.487 223 P HA 0.112 nan 4.420 nan 0.000 0.265 223 P C -0.430 176.859 177.300 -0.019 0.000 1.193 223 P CA 0.404 63.495 63.100 -0.016 0.000 0.765 223 P CB 0.344 32.051 31.700 0.013 0.000 0.823 224 I N 3.125 123.666 120.570 -0.049 0.000 2.499 224 I HA 0.294 4.463 4.170 -0.002 0.000 0.288 224 I C -0.540 175.561 176.117 -0.026 0.000 1.048 224 I CA -1.038 60.229 61.300 -0.055 0.000 1.062 224 I CB 1.903 39.790 38.000 -0.188 0.000 1.238 224 I HN 0.134 nan 8.210 nan 0.000 0.426 225 L N 7.763 128.994 121.223 0.012 0.000 2.282 225 L HA 0.539 4.878 4.340 -0.002 0.000 0.288 225 L C -0.991 175.790 176.870 -0.149 0.000 1.033 225 L CA -0.077 54.732 54.840 -0.052 0.000 0.807 225 L CB 1.007 43.078 42.059 0.020 0.000 1.209 225 L HN 0.433 nan 8.230 nan 0.000 0.423 226 L N 6.306 127.401 121.223 -0.214 0.000 2.264 226 L HA 0.489 4.828 4.340 -0.002 0.000 0.289 226 L C -0.683 175.997 176.870 -0.317 0.000 1.044 226 L CA -0.835 53.817 54.840 -0.313 0.000 0.807 226 L CB 1.428 43.115 42.059 -0.619 0.000 1.192 226 L HN 0.322 nan 8.230 nan 0.000 0.425 227 V N 3.077 122.799 119.914 -0.320 0.000 2.328 227 V HA 0.379 4.498 4.120 -0.002 0.000 0.278 227 V C -0.261 175.665 176.094 -0.281 0.000 1.021 227 V CA -0.569 61.446 62.300 -0.475 0.000 0.838 227 V CB 0.646 31.878 31.823 -0.984 0.000 0.999 227 V HN 0.898 nan 8.190 nan 0.000 0.447 228 H N 1.691 120.538 119.070 -0.371 0.000 2.931 228 H HA 0.836 5.391 4.556 -0.002 0.000 0.331 228 H C 0.451 175.667 175.328 -0.187 0.000 1.273 228 H CA -0.426 55.550 56.048 -0.120 0.000 1.171 228 H CB 2.076 31.821 29.762 -0.029 0.000 1.898 228 H HN 0.460 nan 8.280 nan 0.000 0.562 229 G N -0.386 108.509 108.800 0.158 0.000 3.735 229 G HA2 0.123 4.082 3.960 -0.002 0.000 0.283 229 G HA3 0.123 4.082 3.960 -0.002 0.000 0.283 229 G C -0.728 174.348 174.900 0.294 0.000 1.007 229 G CA -0.296 44.894 45.100 0.150 0.000 0.821 229 G HN 0.567 nan 8.290 nan 0.000 0.505 230 D N 1.480 122.214 120.400 0.557 0.000 2.399 230 D HA 0.302 4.941 4.640 -0.002 0.000 0.241 230 D C 0.358 176.809 176.300 0.251 0.000 1.133 230 D CA 0.694 54.893 54.000 0.332 0.000 0.890 230 D CB 1.287 42.190 40.800 0.172 0.000 1.201 230 D HN 0.188 nan 8.370 nan 0.000 0.432 231 K N 1.683 122.179 120.400 0.161 0.000 2.444 231 K HA 0.536 4.855 4.320 -0.002 0.000 0.252 231 K C 0.552 177.206 176.600 0.091 0.000 0.993 231 K CA -0.774 55.585 56.287 0.121 0.000 0.847 231 K CB 2.696 35.249 32.500 0.088 0.000 1.340 231 K HN 0.323 nan 8.250 nan 0.000 0.446 232 R N 0.677 121.222 120.500 0.075 0.000 3.883 232 R HA -0.303 4.036 4.340 -0.002 0.000 0.407 232 R C 1.544 177.881 176.300 0.061 0.000 0.242 232 R CA 2.272 58.405 56.100 0.055 0.000 1.306 232 R CB -1.185 29.139 30.300 0.040 0.000 0.973 232 R HN 0.923 nan 8.270 nan 0.000 0.574 233 E N 0.993 121.223 120.200 0.050 0.000 2.107 233 E HA -0.072 4.277 4.350 -0.002 0.000 0.191 233 E C 1.961 178.605 176.600 0.074 0.000 0.982 233 E CA 1.244 57.674 56.400 0.050 0.000 0.809 233 E CB -0.172 29.544 29.700 0.027 0.000 0.756 233 E HN 0.562 nan 8.360 nan 0.000 0.459 234 A N 2.609 125.472 122.820 0.072 0.000 1.877 234 A HA -0.213 4.106 4.320 -0.002 0.000 0.216 234 A C 2.231 179.867 177.584 0.086 0.000 1.186 234 A CA 1.805 53.895 52.037 0.088 0.000 0.620 234 A CB -0.525 18.520 19.000 0.075 0.000 0.822 234 A HN 0.181 nan 8.150 nan 0.000 0.443 235 K N -0.209 120.244 120.400 0.089 0.000 2.032 235 K HA -0.162 4.157 4.320 -0.002 0.000 0.209 235 K C 2.168 178.852 176.600 0.139 0.000 1.048 235 K CA 1.442 57.786 56.287 0.095 0.000 0.927 235 K CB -0.408 32.203 32.500 0.185 0.000 0.712 235 K HN 0.350 nan 8.250 nan 0.000 0.441 236 A N 0.864 123.764 122.820 0.133 0.000 1.892 236 A HA -0.276 4.043 4.320 -0.002 0.000 0.218 236 A C 2.032 179.699 177.584 0.139 0.000 1.188 236 A CA 2.225 54.336 52.037 0.124 0.000 0.631 236 A CB -1.133 17.918 19.000 0.086 0.000 0.822 236 A HN 0.640 nan 8.150 nan 0.000 0.447 237 H N -0.778 118.305 119.070 0.022 0.000 2.321 237 H HA -0.098 4.457 4.556 -0.002 0.000 0.300 237 H C 1.802 177.119 175.328 -0.018 0.000 1.087 237 H CA 1.814 57.866 56.048 0.007 0.000 1.319 237 H CB -0.392 29.370 29.762 0.001 0.000 1.379 237 H HN 0.303 nan 8.280 nan 0.000 0.501 238 L N 0.176 121.322 121.223 -0.127 0.000 1.989 238 L HA -0.225 4.113 4.340 -0.002 0.000 0.211 238 L C 2.291 178.993 176.870 -0.280 0.000 1.071 238 L CA 2.037 56.697 54.840 -0.299 0.000 0.749 238 L CB -1.053 40.731 42.059 -0.458 0.000 0.890 238 L HN 0.446 nan 8.230 nan 0.000 0.431 239 H N -0.692 118.274 119.070 -0.174 0.000 2.352 239 H HA -0.108 4.447 4.556 -0.002 0.000 0.299 239 H C 2.090 177.365 175.328 -0.088 0.000 1.097 239 H CA 1.530 57.509 56.048 -0.116 0.000 1.311 239 H CB -0.240 29.482 29.762 -0.067 0.000 1.377 239 H HN 0.513 nan 8.280 nan 0.000 0.504 240 A N 1.186 124.029 122.820 0.038 0.000 1.883 240 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 240 A C 2.382 179.936 177.584 -0.051 0.000 1.186 240 A CA 1.757 53.793 52.037 -0.002 0.000 0.624 240 A CB -0.644 18.368 19.000 0.020 0.000 0.822 240 A HN 0.476 nan 8.150 nan 0.000 0.444 241 Q N -1.016 118.689 119.800 -0.159 0.000 2.135 241 Q HA -0.158 4.181 4.340 -0.002 0.000 0.204 241 Q C 2.336 178.357 176.000 0.035 0.000 0.981 241 Q CA 1.501 57.238 55.803 -0.109 0.000 0.856 241 Q CB -0.316 28.301 28.738 -0.203 0.000 0.902 241 Q HN 0.723 nan 8.270 nan 0.000 0.425 242 A N 0.874 123.691 122.820 -0.006 0.000 1.943 242 A HA -0.103 4.216 4.320 -0.002 0.000 0.213 242 A C 1.919 179.591 177.584 0.147 0.000 1.181 242 A CA 0.839 52.914 52.037 0.064 0.000 0.653 242 A CB -0.251 18.698 19.000 -0.086 0.000 0.833 242 A HN 0.182 nan 8.150 nan 0.000 0.451 243 K N 0.148 120.591 120.400 0.072 0.000 2.097 243 K HA -0.208 4.111 4.320 -0.002 0.000 0.214 243 K C -1.056 175.538 176.600 -0.009 0.000 1.052 243 K CA 2.224 58.534 56.287 0.039 0.000 0.932 243 K CB -0.972 31.540 32.500 0.020 0.000 0.716 243 K HN 0.354 nan 8.250 nan 0.000 0.455 244 P HA -0.115 nan 4.420 nan 0.000 0.226 244 P C -0.678 176.365 177.300 -0.428 0.000 1.146 244 P CA 1.135 64.056 63.100 -0.298 0.000 0.773 244 P CB 0.058 31.465 31.700 -0.487 0.000 0.772 245 Y N -1.345 118.933 120.300 -0.036 0.000 2.575 245 Y HA 0.391 4.940 4.550 -0.002 0.000 0.326 245 Y C 1.801 177.675 175.900 -0.043 0.000 0.979 245 Y CA -0.445 57.629 58.100 -0.045 0.000 1.286 245 Y CB 0.078 38.502 38.460 -0.060 0.000 1.093 245 Y HN -0.186 nan 8.280 nan 0.000 0.501 246 E N 1.885 122.120 120.200 0.058 0.000 2.118 246 E HA -0.248 4.101 4.350 -0.002 0.000 0.195 246 E C 1.441 178.061 176.600 0.033 0.000 0.992 246 E CA 1.892 58.309 56.400 0.029 0.000 0.804 246 E CB -0.503 29.201 29.700 0.007 0.000 0.741 246 E HN 0.744 nan 8.360 nan 0.000 0.458 247 N N 0.151 118.874 118.700 0.040 0.000 2.521 247 N HA 0.039 4.778 4.740 -0.002 0.000 0.188 247 N C 0.395 175.898 175.510 -0.012 0.000 1.146 247 N CA 0.304 53.359 53.050 0.008 0.000 0.893 247 N CB -0.033 38.450 38.487 -0.007 0.000 0.975 247 N HN 0.474 nan 8.380 nan 0.000 0.451 248 I N 1.215 121.785 120.570 0.001 0.000 2.359 248 I HA 0.160 4.329 4.170 -0.002 0.000 0.294 248 I C -0.115 175.983 176.117 -0.031 0.000 0.987 248 I CA -0.501 60.774 61.300 -0.041 0.000 1.225 248 I CB 1.537 39.495 38.000 -0.071 0.000 1.366 248 I HN -0.059 nan 8.210 nan 0.000 0.466 249 S N 6.369 122.043 115.700 -0.045 0.000 2.648 249 S HA 0.801 5.270 4.470 -0.002 0.000 0.305 249 S C -0.666 173.878 174.600 -0.094 0.000 1.094 249 S CA -0.783 57.395 58.200 -0.037 0.000 0.983 249 S CB 2.191 65.387 63.200 -0.006 0.000 1.101 249 S HN 0.252 nan 8.310 nan 0.000 0.514 250 L N 0.800 121.974 121.223 -0.082 0.000 2.341 250 L HA 0.664 5.003 4.340 -0.002 0.000 0.267 250 L C -0.689 176.142 176.870 -0.066 0.000 1.009 250 L CA -0.424 54.344 54.840 -0.121 0.000 0.819 250 L CB 1.793 43.706 42.059 -0.242 0.000 1.323 250 L HN 0.885 nan 8.230 nan 0.000 0.425 251 C N 2.198 121.415 119.300 -0.139 0.000 2.383 251 C HA 0.409 4.868 4.460 -0.002 0.000 0.330 251 C C -0.314 174.417 174.990 -0.432 0.000 1.168 251 C CA -0.620 58.277 59.018 -0.202 0.000 1.374 251 C CB 0.679 28.276 27.740 -0.238 0.000 2.014 251 C HN 0.869 nan 8.230 nan 0.000 0.439 252 Q N 4.265 123.849 119.800 -0.361 0.000 2.307 252 Q HA 0.497 4.836 4.340 -0.002 0.000 0.259 252 Q C 0.143 175.962 176.000 -0.302 0.000 0.998 252 Q CA -0.041 55.433 55.803 -0.547 0.000 0.923 252 Q CB 1.212 29.843 28.738 -0.177 0.000 1.196 252 Q HN 0.948 nan 8.270 nan 0.000 0.416 253 A N 5.363 127.968 122.820 -0.359 0.000 2.404 253 A HA 0.158 4.477 4.320 -0.002 0.000 0.273 253 A C -0.035 177.531 177.584 -0.031 0.000 1.144 253 A CA -0.476 51.449 52.037 -0.187 0.000 0.806 253 A CB 0.120 18.841 19.000 -0.464 0.000 1.080 253 A HN 0.791 nan 8.150 nan 0.000 0.509 254 K N 2.764 123.199 120.400 0.058 0.000 2.484 254 K HA 0.197 4.516 4.320 -0.002 0.000 0.280 254 K C -1.168 175.525 176.600 0.155 0.000 1.013 254 K CA 0.359 56.695 56.287 0.082 0.000 1.029 254 K CB 0.272 32.808 32.500 0.060 0.000 0.902 254 K HN 0.537 nan 8.250 nan 0.000 0.481 255 L N 3.927 125.215 121.223 0.109 0.000 2.502 255 L HA 0.134 4.473 4.340 -0.002 0.000 0.247 255 L C -0.075 176.812 176.870 0.029 0.000 1.180 255 L CA -0.531 54.369 54.840 0.100 0.000 0.956 255 L CB 1.083 43.225 42.059 0.138 0.000 1.282 255 L HN 0.737 nan 8.230 nan 0.000 0.470 256 D N 1.580 121.975 120.400 -0.008 0.000 2.363 256 D HA 0.146 4.784 4.640 -0.002 0.000 0.220 256 D C 0.614 176.895 176.300 -0.030 0.000 0.994 256 D CA 0.975 54.962 54.000 -0.022 0.000 0.890 256 D CB 0.643 41.420 40.800 -0.038 0.000 0.906 256 D HN 0.347 nan 8.370 nan 0.000 0.530 257 I N 0.712 121.261 120.570 -0.034 0.000 2.441 257 I HA 0.330 4.499 4.170 -0.002 0.000 0.295 257 I C 0.293 176.419 176.117 0.014 0.000 0.994 257 I CA -1.141 60.147 61.300 -0.021 0.000 1.144 257 I CB 1.929 39.900 38.000 -0.048 0.000 1.314 257 I HN -0.225 nan 8.210 nan 0.000 0.445 258 A N 4.792 127.639 122.820 0.044 0.000 2.498 258 A HA 0.378 4.697 4.320 -0.002 0.000 0.239 258 A C 0.196 177.895 177.584 0.192 0.000 1.068 258 A CA 0.249 52.307 52.037 0.035 0.000 0.766 258 A CB -0.448 18.600 19.000 0.080 0.000 1.003 258 A HN 0.815 nan 8.150 nan 0.000 0.497 259 F N -0.787 119.169 119.950 0.011 0.000 2.953 259 F HA -0.204 4.322 4.527 -0.001 0.000 0.292 259 F C 1.267 177.060 175.800 -0.012 0.000 0.747 259 F CA 0.809 58.813 58.000 0.005 0.000 1.222 259 F CB -1.668 37.326 39.000 -0.010 0.000 1.457 259 F HN 0.913 nan 8.300 nan 0.000 0.383 260 G N 0.335 109.195 108.800 0.100 0.000 2.476 260 G HA2 0.583 4.542 3.960 -0.002 0.000 0.286 260 G HA3 0.583 4.542 3.960 -0.002 0.000 0.286 260 G C -0.080 174.871 174.900 0.085 0.000 1.177 260 G CA 0.341 45.476 45.100 0.059 0.000 0.870 260 G HN 0.394 nan 8.290 nan 0.000 0.528 261 T N -2.234 112.366 114.554 0.077 0.000 2.896 261 T HA 0.379 4.728 4.350 -0.002 0.000 0.297 261 T C -0.633 174.223 174.700 0.261 0.000 1.108 261 T CA -0.833 61.345 62.100 0.130 0.000 1.004 261 T CB 1.894 70.681 68.868 -0.135 0.000 1.159 261 T HN 0.607 nan 8.240 nan 0.000 0.499 262 H N 1.592 120.839 119.070 0.295 0.000 2.908 262 H HA 0.206 4.761 4.556 -0.002 0.000 0.269 262 H C 0.196 175.718 175.328 0.323 0.000 1.303 262 H CA 0.024 56.267 56.048 0.325 0.000 1.341 262 H CB -0.064 29.801 29.762 0.171 0.000 1.519 262 H HN 0.901 nan 8.280 nan 0.000 0.505 263 H N 3.391 122.398 119.070 -0.105 0.000 2.648 263 H HA 0.077 4.632 4.556 -0.001 0.000 0.265 263 H C -0.145 175.136 175.328 -0.077 0.000 0.961 263 H CA 0.017 55.995 56.048 -0.116 0.000 1.185 263 H CB 0.850 30.488 29.762 -0.208 0.000 1.449 263 H HN 0.438 nan 8.280 nan 0.000 0.523 264 T N 2.389 116.824 114.554 -0.199 0.000 2.934 264 T HA -0.008 4.341 4.350 -0.002 0.000 0.306 264 T C -0.088 174.576 174.700 -0.060 0.000 1.042 264 T CA 0.430 62.453 62.100 -0.128 0.000 1.145 264 T CB 0.395 69.251 68.868 -0.019 0.000 0.982 264 T HN 0.213 nan 8.240 nan 0.000 0.544 265 K N 3.598 123.914 120.400 -0.140 0.000 2.367 265 K HA 0.606 4.925 4.320 -0.002 0.000 0.263 265 K C -0.416 176.144 176.600 -0.066 0.000 1.000 265 K CA -0.180 55.989 56.287 -0.196 0.000 0.891 265 K CB 1.411 33.523 32.500 -0.647 0.000 1.117 265 K HN 0.534 nan 8.250 nan 0.000 0.443 266 M N 3.317 123.041 119.600 0.206 0.000 2.421 266 M HA 0.489 4.968 4.480 -0.002 0.000 0.287 266 M C -1.847 174.651 176.300 0.330 0.000 1.183 266 M CA -0.580 54.855 55.300 0.226 0.000 0.916 266 M CB 1.739 34.269 32.600 -0.118 0.000 1.701 266 M HN 0.536 nan 8.290 nan 0.000 0.470 267 M N 5.360 125.107 119.600 0.246 0.000 2.294 267 M HA 0.514 4.993 4.480 -0.002 0.000 0.335 267 M C -1.486 174.826 176.300 0.021 0.000 1.079 267 M CA -0.681 54.703 55.300 0.140 0.000 0.982 267 M CB 1.760 34.391 32.600 0.052 0.000 1.651 267 M HN 0.575 nan 8.290 nan 0.000 0.437 268 L N 5.065 126.223 121.223 -0.109 0.000 2.287 268 L HA 0.588 4.927 4.340 -0.002 0.000 0.287 268 L C -1.005 175.699 176.870 -0.277 0.000 1.022 268 L CA -0.550 54.135 54.840 -0.258 0.000 0.814 268 L CB 1.127 42.839 42.059 -0.579 0.000 1.217 268 L HN 0.652 nan 8.230 nan 0.000 0.420 269 L N 5.261 126.383 121.223 -0.169 0.000 2.353 269 L HA 0.395 4.734 4.340 -0.002 0.000 0.270 269 L C -0.640 175.927 176.870 -0.504 0.000 1.003 269 L CA -0.514 54.136 54.840 -0.316 0.000 0.862 269 L CB 1.791 43.607 42.059 -0.404 0.000 1.221 269 L HN 0.420 nan 8.230 nan 0.000 0.430 270 L N 4.129 125.242 121.223 -0.184 0.000 2.265 270 L HA 0.463 4.802 4.340 -0.002 0.000 0.288 270 L C -0.852 175.851 176.870 -0.278 0.000 1.058 270 L CA 0.304 55.054 54.840 -0.150 0.000 0.809 270 L CB 0.164 42.264 42.059 0.069 0.000 1.179 270 L HN 0.219 nan 8.230 nan 0.000 0.429 271 Y N 2.219 122.554 120.300 0.059 0.000 2.602 271 Y HA 0.386 4.935 4.550 -0.002 0.000 0.330 271 Y C 1.322 177.251 175.900 0.048 0.000 1.114 271 Y CA -0.840 57.268 58.100 0.013 0.000 1.182 271 Y CB 0.819 39.286 38.460 0.011 0.000 1.305 271 Y HN 0.606 nan 8.280 nan 0.000 0.502 272 E N 0.259 120.586 120.200 0.212 0.000 2.160 272 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 272 E C 0.645 177.335 176.600 0.151 0.000 0.991 272 E CA 1.858 58.342 56.400 0.140 0.000 0.810 272 E CB 0.044 29.804 29.700 0.101 0.000 0.742 272 E HN 0.691 nan 8.360 nan 0.000 0.466 273 E N -0.575 119.730 120.200 0.175 0.000 2.479 273 E HA 0.185 4.534 4.350 -0.002 0.000 0.193 273 E C 0.497 177.218 176.600 0.202 0.000 1.049 273 E CA 0.343 56.824 56.400 0.135 0.000 0.870 273 E CB 1.250 30.981 29.700 0.052 0.000 0.944 273 E HN 0.264 nan 8.360 nan 0.000 0.492 274 G N -0.120 108.872 108.800 0.319 0.000 2.373 274 G HA2 0.217 4.176 3.960 -0.002 0.000 0.250 274 G HA3 0.217 4.176 3.960 -0.002 0.000 0.250 274 G C -2.114 173.006 174.900 0.367 0.000 1.304 274 G CA -0.780 44.566 45.100 0.411 0.000 0.948 274 G HN 0.049 nan 8.290 nan 0.000 0.474 275 L N 0.181 121.558 121.223 0.257 0.000 2.408 275 L HA 0.933 5.272 4.340 -0.002 0.000 0.268 275 L C -0.214 176.756 176.870 0.167 0.000 0.986 275 L CA -0.675 54.192 54.840 0.046 0.000 0.820 275 L CB 2.108 43.975 42.059 -0.320 0.000 1.303 275 L HN 0.859 nan 8.230 nan 0.000 0.411 276 R N 3.340 123.888 120.500 0.079 0.000 2.686 276 R HA 0.855 5.194 4.340 -0.002 0.000 0.286 276 R C -1.885 174.448 176.300 0.056 0.000 0.969 276 R CA -0.682 55.450 56.100 0.052 0.000 0.898 276 R CB 2.087 32.503 30.300 0.194 0.000 1.183 276 R HN 0.541 nan 8.270 nan 0.000 0.456 277 V N 4.265 124.223 119.914 0.073 0.000 2.495 277 V HA 0.478 4.597 4.120 -0.002 0.000 0.298 277 V C -0.655 175.493 176.094 0.091 0.000 1.031 277 V CA -0.762 61.645 62.300 0.178 0.000 0.871 277 V CB 1.878 33.982 31.823 0.468 0.000 0.988 277 V HN 0.481 nan 8.190 nan 0.000 0.432 278 V N 6.198 126.200 119.914 0.147 0.000 2.483 278 V HA 0.556 4.675 4.120 -0.002 0.000 0.297 278 V C -0.469 175.848 176.094 0.373 0.000 1.027 278 V CA -0.363 62.041 62.300 0.174 0.000 0.855 278 V CB 1.838 33.692 31.823 0.052 0.000 0.995 278 V HN 0.715 nan 8.190 nan 0.000 0.424 279 I N 5.786 126.677 120.570 0.535 0.000 2.418 279 I HA 0.653 4.822 4.170 -0.002 0.000 0.287 279 I C -0.086 176.356 176.117 0.542 0.000 1.008 279 I CA -0.235 61.369 61.300 0.507 0.000 1.104 279 I CB 1.444 39.731 38.000 0.478 0.000 1.264 279 I HN 0.993 nan 8.210 nan 0.000 0.438 280 H N 1.507 120.726 119.070 0.249 0.000 3.161 280 H HA 0.566 5.122 4.556 -0.002 0.000 0.285 280 H C -0.042 175.370 175.328 0.138 0.000 1.588 280 H CA -0.325 55.853 56.048 0.217 0.000 1.218 280 H CB 1.349 31.214 29.762 0.170 0.000 1.841 280 H HN 0.317 nan 8.280 nan 0.000 0.623 281 T N -2.258 112.281 114.554 -0.025 0.000 3.058 281 T HA 0.352 4.701 4.350 -0.002 0.000 0.278 281 T C -0.155 174.513 174.700 -0.053 0.000 0.974 281 T CA -0.212 61.852 62.100 -0.061 0.000 0.893 281 T CB -0.186 68.727 68.868 0.074 0.000 1.138 281 T HN 0.386 nan 8.240 nan 0.000 0.529 282 S N 2.630 118.242 115.700 -0.146 0.000 2.508 282 S HA 0.462 4.930 4.470 -0.002 0.000 0.284 282 S C 0.089 174.665 174.600 -0.040 0.000 1.192 282 S CA -0.821 57.234 58.200 -0.241 0.000 1.070 282 S CB 0.774 63.414 63.200 -0.932 0.000 1.004 282 S HN 0.380 nan 8.310 nan 0.000 0.493 283 N N 1.573 120.215 118.700 -0.097 0.000 2.444 283 N HA 0.142 4.881 4.740 -0.002 0.000 0.255 283 N C -0.432 175.194 175.510 0.193 0.000 1.255 283 N CA -0.026 53.014 53.050 -0.017 0.000 0.933 283 N CB 0.470 38.895 38.487 -0.102 0.000 1.143 283 N HN 0.489 nan 8.380 nan 0.000 0.453 284 L N 2.901 124.182 121.223 0.096 0.000 2.466 284 L HA 0.364 4.703 4.340 -0.002 0.000 0.248 284 L C 0.139 177.050 176.870 0.069 0.000 1.240 284 L CA -0.143 54.882 54.840 0.307 0.000 1.180 284 L CB -0.948 41.280 42.059 0.281 0.000 1.413 284 L HN 0.358 nan 8.230 nan 0.000 0.406 285 I N -4.756 115.606 120.570 -0.347 0.000 2.827 285 I HA 0.286 4.455 4.170 -0.002 0.000 0.298 285 I C 1.129 176.541 176.117 -1.175 0.000 1.235 285 I CA -0.863 60.029 61.300 -0.680 0.000 1.021 285 I CB 1.733 39.562 38.000 -0.285 0.000 1.259 285 I HN 0.145 nan 8.210 nan 0.000 0.427 286 H N 4.407 122.560 119.070 -1.529 0.000 2.289 286 H HA -0.187 4.368 4.556 -0.002 0.000 0.296 286 H C 1.742 176.879 175.328 -0.318 0.000 1.091 286 H CA 3.021 58.424 56.048 -1.074 0.000 1.274 286 H CB 0.350 29.746 29.762 -0.611 0.000 1.364 286 H HN 0.861 nan 8.280 nan 0.000 0.490 287 A N 0.232 122.951 122.820 -0.169 0.000 2.070 287 A HA -0.139 4.180 4.320 -0.002 0.000 0.220 287 A C 1.970 179.484 177.584 -0.117 0.000 1.159 287 A CA 1.605 53.611 52.037 -0.051 0.000 0.656 287 A CB -0.343 18.660 19.000 0.005 0.000 0.800 287 A HN 0.467 nan 8.150 nan 0.000 0.453 288 D N -2.282 118.008 120.400 -0.183 0.000 2.317 288 D HA -0.025 4.614 4.640 -0.002 0.000 0.211 288 D C 0.710 176.818 176.300 -0.321 0.000 0.966 288 D CA 0.730 54.553 54.000 -0.295 0.000 0.876 288 D CB -0.074 40.496 40.800 -0.383 0.000 0.927 288 D HN 0.716 nan 8.370 nan 0.000 0.519 289 W N -1.366 119.833 121.300 -0.168 0.000 2.991 289 W HA 0.226 4.885 4.660 -0.002 0.000 0.391 289 W C 1.568 178.115 176.519 0.046 0.000 1.054 289 W CA -0.403 56.924 57.345 -0.030 0.000 1.856 289 W CB 0.052 29.532 29.460 0.034 0.000 1.132 289 W HN 0.027 nan 8.180 nan 0.000 0.601 290 H N 0.117 119.174 119.070 -0.022 0.000 2.332 290 H HA 0.199 4.754 4.556 -0.002 0.000 0.316 290 H C 1.100 176.429 175.328 0.001 0.000 1.069 290 H CA 1.564 57.582 56.048 -0.050 0.000 1.484 290 H CB 0.320 29.989 29.762 -0.156 0.000 1.496 290 H HN -0.028 nan 8.280 nan 0.000 0.623 291 Q N 0.335 120.066 119.800 -0.116 0.000 2.115 291 Q HA 0.244 4.583 4.340 -0.002 0.000 0.249 291 Q C -0.779 175.143 176.000 -0.130 0.000 0.830 291 Q CA -0.175 55.523 55.803 -0.176 0.000 1.104 291 Q CB 1.338 29.956 28.738 -0.201 0.000 1.207 291 Q HN 0.222 nan 8.270 nan 0.000 0.464 292 K N 0.630 120.954 120.400 -0.128 0.000 2.156 292 K HA 0.418 4.737 4.320 -0.002 0.000 0.250 292 K C -0.353 176.162 176.600 -0.143 0.000 0.955 292 K CA -0.549 55.638 56.287 -0.167 0.000 0.855 292 K CB 1.728 34.114 32.500 -0.190 0.000 1.101 292 K HN -0.139 nan 8.250 nan 0.000 0.434 293 T N 3.401 117.854 114.554 -0.168 0.000 2.737 293 T HA 0.137 4.486 4.350 -0.002 0.000 0.296 293 T C -0.280 174.365 174.700 -0.091 0.000 0.922 293 T CA -0.382 61.663 62.100 -0.093 0.000 1.079 293 T CB 0.376 69.237 68.868 -0.013 0.000 0.892 293 T HN 0.283 nan 8.240 nan 0.000 0.514 294 Q N 1.494 121.254 119.800 -0.065 0.000 2.423 294 Q HA 0.633 4.972 4.340 -0.002 0.000 0.278 294 Q C -0.166 175.844 176.000 0.017 0.000 1.097 294 Q CA -0.948 54.824 55.803 -0.052 0.000 0.809 294 Q CB 2.844 31.449 28.738 -0.221 0.000 1.391 294 Q HN 0.763 nan 8.270 nan 0.000 0.428 295 G N 0.801 109.677 108.800 0.127 0.000 2.420 295 G HA2 0.764 4.723 3.960 -0.002 0.000 0.331 295 G HA3 0.764 4.723 3.960 -0.002 0.000 0.331 295 G C -0.826 174.233 174.900 0.265 0.000 1.168 295 G CA -0.415 44.813 45.100 0.213 0.000 0.936 295 G HN 0.423 nan 8.290 nan 0.000 0.479 296 I N 0.322 121.038 120.570 0.244 0.000 2.569 296 I HA 0.363 4.532 4.170 -0.002 0.000 0.290 296 I C -1.427 175.037 176.117 0.577 0.000 1.088 296 I CA -0.641 60.883 61.300 0.374 0.000 1.047 296 I CB 2.811 40.948 38.000 0.228 0.000 1.237 296 I HN 0.608 nan 8.210 nan 0.000 0.421 297 W N 7.958 129.537 121.300 0.465 0.000 2.475 297 W HA 0.663 5.323 4.660 -0.001 0.000 0.317 297 W C -1.840 174.896 176.519 0.361 0.000 1.046 297 W CA -0.682 56.966 57.345 0.505 0.000 1.215 297 W CB 1.022 30.791 29.460 0.515 0.000 1.335 297 W HN 0.249 nan 8.180 nan 0.000 0.471 298 L N 7.237 128.209 121.223 -0.417 0.000 2.280 298 L HA 0.285 4.624 4.340 -0.002 0.000 0.287 298 L C 0.983 177.143 176.870 -1.184 0.000 1.023 298 L CA -0.769 53.733 54.840 -0.564 0.000 0.819 298 L CB 1.114 43.074 42.059 -0.165 0.000 1.212 298 L HN 0.637 nan 8.230 nan 0.000 0.420 299 S N 4.603 119.501 115.700 -1.337 0.000 2.580 299 S HA 0.357 4.826 4.470 -0.002 0.000 0.266 299 S C -2.283 171.920 174.600 -0.662 0.000 1.354 299 S CA -0.978 56.543 58.200 -1.131 0.000 1.008 299 S CB 0.404 63.173 63.200 -0.718 0.000 0.898 299 S HN 0.354 nan 8.310 nan 0.000 0.555 300 P HA 0.219 nan 4.420 nan 0.000 0.275 300 P C -0.512 176.459 177.300 -0.549 0.000 1.266 300 P CA -0.791 62.060 63.100 -0.415 0.000 0.793 300 P CB 0.147 31.709 31.700 -0.230 0.000 1.074 301 L N 1.706 122.764 121.223 -0.275 0.000 2.456 301 L HA 0.152 4.491 4.340 -0.002 0.000 0.277 301 L C -0.877 175.968 176.870 -0.041 0.000 1.124 301 L CA -0.114 54.643 54.840 -0.139 0.000 0.880 301 L CB -1.575 40.446 42.059 -0.063 0.000 1.192 301 L HN 0.120 nan 8.230 nan 0.000 0.463 302 Y N 7.426 127.807 120.300 0.136 0.000 2.404 302 Y HA 0.389 4.938 4.550 -0.002 0.000 0.344 302 Y C -1.845 174.204 175.900 0.248 0.000 0.995 302 Y CA -2.995 55.206 58.100 0.168 0.000 1.201 302 Y CB -0.183 38.384 38.460 0.178 0.000 1.151 302 Y HN 0.560 nan 8.280 nan 0.000 0.517 303 P HA 0.123 nan 4.420 nan 0.000 0.274 303 P C -0.132 177.301 177.300 0.222 0.000 1.237 303 P CA -0.433 62.816 63.100 0.248 0.000 0.793 303 P CB 0.972 32.759 31.700 0.146 0.000 0.977 304 R N 1.299 121.834 120.500 0.060 0.000 2.543 304 R HA 0.288 4.627 4.340 -0.002 0.000 0.277 304 R C 0.319 176.559 176.300 -0.099 0.000 1.074 304 R CA -0.587 55.373 56.100 -0.234 0.000 1.076 304 R CB 0.026 30.194 30.300 -0.221 0.000 0.993 304 R HN 0.500 nan 8.270 nan 0.000 0.459 305 I N 2.906 123.406 120.570 -0.118 0.000 2.517 305 I HA -0.004 4.165 4.170 -0.002 0.000 0.285 305 I C 0.728 176.815 176.117 -0.049 0.000 1.106 305 I CA -0.005 61.270 61.300 -0.043 0.000 1.402 305 I CB 1.089 39.077 38.000 -0.021 0.000 1.399 305 I HN 0.680 nan 8.210 nan 0.000 0.535 306 A N 4.589 127.392 122.820 -0.029 0.000 2.547 306 A HA -0.013 4.306 4.320 -0.002 0.000 0.269 306 A C 1.269 178.820 177.584 -0.055 0.000 1.041 306 A CA 0.745 52.762 52.037 -0.034 0.000 0.855 306 A CB -0.776 18.210 19.000 -0.023 0.000 0.934 306 A HN 0.939 nan 8.150 nan 0.000 0.521 307 D N 2.235 122.602 120.400 -0.055 0.000 2.417 307 D HA 0.246 4.885 4.640 -0.002 0.000 0.240 307 D C 1.057 177.311 176.300 -0.077 0.000 1.062 307 D CA 1.093 55.056 54.000 -0.062 0.000 0.959 307 D CB -0.297 40.474 40.800 -0.048 0.000 0.877 307 D HN 1.032 nan 8.370 nan 0.000 0.528 308 G N -1.478 107.267 108.800 -0.091 0.000 3.969 308 G HA2 0.418 4.377 3.960 -0.002 0.000 0.291 308 G HA3 0.418 4.377 3.960 -0.002 0.000 0.291 308 G C 0.281 175.054 174.900 -0.212 0.000 1.016 308 G CA 0.719 45.744 45.100 -0.124 0.000 0.819 308 G HN 0.435 nan 8.290 nan 0.000 0.493 309 T N 0.194 114.612 114.554 -0.226 0.000 2.906 309 T HA 0.506 4.855 4.350 -0.002 0.000 0.295 309 T C -1.410 173.117 174.700 -0.287 0.000 1.061 309 T CA -0.573 61.357 62.100 -0.285 0.000 1.000 309 T CB 0.988 69.817 68.868 -0.065 0.000 1.103 309 T HN 0.250 nan 8.240 nan 0.000 0.486 310 H N 2.797 121.876 119.070 0.015 0.000 2.685 310 H HA 0.643 5.198 4.556 -0.002 0.000 0.286 310 H C -0.080 175.263 175.328 0.024 0.000 1.102 310 H CA -0.837 55.221 56.048 0.017 0.000 1.254 310 H CB 0.121 29.892 29.762 0.015 0.000 1.397 310 H HN 0.569 nan 8.280 nan 0.000 0.473 311 K N -0.302 120.172 120.400 0.122 0.000 2.551 311 K HA 0.385 4.704 4.320 -0.002 0.000 0.269 311 K C 0.126 176.778 176.600 0.087 0.000 0.949 311 K CA -0.705 55.641 56.287 0.098 0.000 0.849 311 K CB 1.566 34.114 32.500 0.082 0.000 1.411 311 K HN 0.369 nan 8.250 nan 0.000 0.432 312 S N 0.593 116.345 115.700 0.086 0.000 2.406 312 S HA 0.065 4.534 4.470 -0.002 0.000 0.228 312 S C 1.570 176.226 174.600 0.093 0.000 1.020 312 S CA 0.830 59.087 58.200 0.094 0.000 0.965 312 S CB -0.721 62.534 63.200 0.092 0.000 0.798 312 S HN 1.515 nan 8.310 nan 0.000 0.488 313 G N 0.765 109.612 108.800 0.077 0.000 2.168 313 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.257 313 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.257 313 G C -0.136 174.796 174.900 0.054 0.000 0.997 313 G CA 0.533 45.673 45.100 0.067 0.000 0.708 313 G HN 0.773 nan 8.290 nan 0.000 0.520 314 E N 0.743 120.981 120.200 0.063 0.000 2.283 314 E HA 0.670 5.019 4.350 -0.002 0.000 0.271 314 E C 0.737 177.355 176.600 0.029 0.000 1.031 314 E CA 0.127 56.564 56.400 0.063 0.000 0.868 314 E CB 0.895 30.656 29.700 0.101 0.000 1.094 314 E HN 0.587 nan 8.360 nan 0.000 0.401 315 S N 2.823 118.525 115.700 0.003 0.000 2.690 315 S HA 0.469 4.938 4.470 -0.002 0.000 0.291 315 S C -1.800 172.687 174.600 -0.188 0.000 1.138 315 S CA -1.163 57.002 58.200 -0.058 0.000 1.013 315 S CB 1.353 64.524 63.200 -0.048 0.000 1.053 315 S HN 0.472 nan 8.310 nan 0.000 0.539 316 P HA -0.099 nan 4.420 nan 0.000 0.218 316 P C 1.310 178.302 177.300 -0.513 0.000 1.146 316 P CA 1.605 64.529 63.100 -0.293 0.000 0.813 316 P CB -0.648 30.963 31.700 -0.148 0.000 0.778 317 T N -5.640 108.602 114.554 -0.520 0.000 3.129 317 T HA -0.007 4.342 4.350 -0.002 0.000 0.251 317 T C 0.639 175.130 174.700 -0.348 0.000 1.117 317 T CA -0.098 61.532 62.100 -0.783 0.000 1.034 317 T CB -1.048 67.107 68.868 -1.188 0.000 0.968 317 T HN 0.180 nan 8.240 nan 0.000 0.526 318 H N -1.092 117.943 119.070 -0.057 0.000 2.899 318 H HA -0.177 4.378 4.556 -0.002 0.000 0.282 318 H C 0.634 175.977 175.328 0.025 0.000 1.198 318 H CA 0.835 56.890 56.048 0.011 0.000 1.140 318 H CB -2.314 27.467 29.762 0.032 0.000 1.317 318 H HN 0.526 nan 8.280 nan 0.000 0.375 319 F N 1.539 121.453 119.950 -0.060 0.000 2.126 319 F HA -0.189 4.337 4.527 -0.002 0.000 0.299 319 F C 2.469 178.264 175.800 -0.008 0.000 1.096 319 F CA 2.483 60.453 58.000 -0.049 0.000 1.255 319 F CB -0.027 38.933 39.000 -0.067 0.000 0.997 319 F HN 0.164 nan 8.300 nan 0.000 0.479 320 K N 0.165 120.639 120.400 0.123 0.000 2.002 320 K HA -0.189 4.130 4.320 -0.002 0.000 0.209 320 K C 2.246 178.820 176.600 -0.042 0.000 1.048 320 K CA 1.424 57.725 56.287 0.023 0.000 0.930 320 K CB -0.528 31.997 32.500 0.041 0.000 0.714 320 K HN 0.300 nan 8.250 nan 0.000 0.438 321 A N 1.251 124.078 122.820 0.012 0.000 1.933 321 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 321 A C 1.732 179.301 177.584 -0.025 0.000 1.175 321 A CA 1.860 53.902 52.037 0.009 0.000 0.628 321 A CB -0.806 18.220 19.000 0.043 0.000 0.814 321 A HN 0.549 nan 8.150 nan 0.000 0.444 322 N N -0.549 118.115 118.700 -0.059 0.000 2.120 322 N HA -0.157 4.582 4.740 -0.002 0.000 0.188 322 N C 1.672 177.124 175.510 -0.098 0.000 1.024 322 N CA 1.284 54.275 53.050 -0.097 0.000 0.852 322 N CB -0.222 38.190 38.487 -0.125 0.000 1.003 322 N HN 0.404 nan 8.380 nan 0.000 0.424 323 L N 1.453 122.526 121.223 -0.250 0.000 2.046 323 L HA -0.036 4.303 4.340 -0.002 0.000 0.208 323 L C 1.800 178.692 176.870 0.037 0.000 1.077 323 L CA 1.336 56.066 54.840 -0.183 0.000 0.747 323 L CB -0.336 41.501 42.059 -0.369 0.000 0.896 323 L HN 0.185 nan 8.230 nan 0.000 0.432 324 I N -1.172 119.395 120.570 -0.005 0.000 2.226 324 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 324 I C 2.337 178.529 176.117 0.125 0.000 1.100 324 I CA 1.289 62.608 61.300 0.032 0.000 1.374 324 I CB -0.383 37.575 38.000 -0.070 0.000 1.057 324 I HN 0.208 nan 8.210 nan 0.000 0.413 325 S N -0.091 115.691 115.700 0.137 0.000 2.368 325 S HA -0.227 4.242 4.470 -0.002 0.000 0.224 325 S C 1.941 176.775 174.600 0.391 0.000 1.029 325 S CA 1.189 59.519 58.200 0.217 0.000 0.988 325 S CB -0.450 62.829 63.200 0.132 0.000 0.838 325 S HN 0.450 nan 8.310 nan 0.000 0.462 326 Y N 2.394 122.883 120.300 0.316 0.000 2.128 326 Y HA -0.130 4.419 4.550 -0.002 0.000 0.284 326 Y C 1.826 177.967 175.900 0.401 0.000 1.154 326 Y CA 1.424 59.772 58.100 0.414 0.000 1.149 326 Y CB -0.445 38.179 38.460 0.274 0.000 0.976 326 Y HN 0.147 nan 8.280 nan 0.000 0.505 327 L N -1.118 120.252 121.223 0.244 0.000 2.156 327 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 327 L C 2.284 179.276 176.870 0.203 0.000 1.095 327 L CA 1.540 56.469 54.840 0.148 0.000 0.770 327 L CB -0.890 41.254 42.059 0.142 0.000 0.914 327 L HN 0.160 nan 8.230 nan 0.000 0.439 328 T N 0.146 114.821 114.554 0.202 0.000 2.833 328 T HA -0.151 4.198 4.350 -0.002 0.000 0.269 328 T C 1.961 176.781 174.700 0.199 0.000 1.054 328 T CA 1.267 63.482 62.100 0.192 0.000 1.135 328 T CB -0.146 68.830 68.868 0.181 0.000 0.869 328 T HN 0.452 nan 8.240 nan 0.000 0.466 329 A N 0.023 122.959 122.820 0.194 0.000 2.121 329 A HA -0.004 4.315 4.320 -0.002 0.000 0.218 329 A C 1.791 179.438 177.584 0.105 0.000 1.154 329 A CA 0.885 52.981 52.037 0.099 0.000 0.679 329 A CB -0.768 18.178 19.000 -0.091 0.000 0.795 329 A HN 0.546 nan 8.150 nan 0.000 0.458 330 Y N -0.891 119.429 120.300 0.032 0.000 2.421 330 Y HA -0.065 4.484 4.550 -0.001 0.000 0.292 330 Y C 1.124 177.058 175.900 0.055 0.000 1.136 330 Y CA 0.779 58.924 58.100 0.076 0.000 1.255 330 Y CB -0.429 38.045 38.460 0.023 0.000 0.991 330 Y HN 0.449 nan 8.280 nan 0.000 0.552 331 N N -0.564 118.264 118.700 0.213 0.000 2.725 331 N HA -0.180 4.559 4.740 -0.002 0.000 0.251 331 N C -1.044 174.539 175.510 0.121 0.000 1.031 331 N CA 0.683 53.816 53.050 0.139 0.000 0.720 331 N CB -0.936 37.611 38.487 0.099 0.000 0.930 331 N HN 0.329 nan 8.380 nan 0.000 0.543 332 A N -0.134 122.764 122.820 0.130 0.000 2.318 332 A HA 0.669 4.988 4.320 -0.002 0.000 0.317 332 A C -1.245 176.375 177.584 0.061 0.000 1.159 332 A CA -1.281 50.805 52.037 0.082 0.000 0.799 332 A CB 1.311 20.351 19.000 0.068 0.000 1.194 332 A HN 0.053 nan 8.150 nan 0.000 0.479 333 P HA -0.190 nan 4.420 nan 0.000 0.215 333 P C 1.606 178.932 177.300 0.044 0.000 1.153 333 P CA 2.199 65.325 63.100 0.043 0.000 0.853 333 P CB -0.006 31.712 31.700 0.031 0.000 0.788 334 S N -0.693 115.029 115.700 0.037 0.000 2.419 334 S HA -0.077 4.392 4.470 -0.002 0.000 0.233 334 S C 1.970 176.650 174.600 0.132 0.000 1.016 334 S CA 0.907 59.142 58.200 0.058 0.000 0.974 334 S CB -1.504 61.715 63.200 0.032 0.000 0.786 334 S HN 0.102 nan 8.310 nan 0.000 0.492 335 L N 0.425 121.708 121.223 0.099 0.000 2.209 335 L HA 0.142 4.481 4.340 -0.002 0.000 0.207 335 L C 2.661 179.646 176.870 0.191 0.000 1.094 335 L CA 0.839 55.778 54.840 0.164 0.000 0.790 335 L CB -0.395 41.673 42.059 0.015 0.000 0.932 335 L HN 0.238 nan 8.230 nan 0.000 0.447 336 K N 0.976 121.451 120.400 0.125 0.000 2.074 336 K HA -0.224 4.095 4.320 -0.002 0.000 0.209 336 K C 1.922 178.583 176.600 0.103 0.000 1.048 336 K CA 1.612 57.969 56.287 0.116 0.000 0.926 336 K CB -0.136 32.416 32.500 0.086 0.000 0.713 336 K HN 0.245 nan 8.250 nan 0.000 0.444 337 E N -0.856 119.374 120.200 0.050 0.000 2.118 337 E HA -0.221 4.128 4.350 -0.002 0.000 0.195 337 E C 2.147 178.680 176.600 -0.111 0.000 0.992 337 E CA 1.510 57.872 56.400 -0.063 0.000 0.804 337 E CB -0.430 29.173 29.700 -0.162 0.000 0.741 337 E HN 0.523 nan 8.360 nan 0.000 0.458 338 W N 0.848 122.181 121.300 0.055 0.000 2.476 338 W HA 0.067 4.726 4.660 -0.002 0.000 0.281 338 W C 2.253 178.815 176.519 0.071 0.000 1.230 338 W CA 0.035 57.421 57.345 0.068 0.000 1.287 338 W CB -0.243 29.272 29.460 0.091 0.000 1.108 338 W HN -0.032 nan 8.180 nan 0.000 0.567 339 I N 0.261 120.988 120.570 0.260 0.000 2.179 339 I HA -0.325 3.844 4.170 -0.002 0.000 0.242 339 I C 1.914 178.132 176.117 0.169 0.000 1.088 339 I CA 1.548 62.944 61.300 0.159 0.000 1.357 339 I CB -0.458 37.636 38.000 0.158 0.000 1.051 339 I HN -0.156 nan 8.210 nan 0.000 0.409 340 D N 0.210 120.735 120.400 0.209 0.000 2.123 340 D HA -0.158 4.481 4.640 -0.002 0.000 0.196 340 D C 2.337 178.749 176.300 0.188 0.000 0.992 340 D CA 1.137 55.270 54.000 0.222 0.000 0.833 340 D CB -0.382 40.481 40.800 0.106 0.000 0.954 340 D HN 0.121 nan 8.370 nan 0.000 0.455 341 V N 0.806 120.794 119.914 0.122 0.000 2.295 341 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 341 V C 2.443 178.721 176.094 0.306 0.000 1.049 341 V CA 1.225 63.626 62.300 0.169 0.000 1.024 341 V CB -0.369 31.478 31.823 0.040 0.000 0.648 341 V HN 0.196 nan 8.190 nan 0.000 0.447 342 I N -1.017 119.683 120.570 0.216 0.000 2.226 342 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 342 I C 2.519 178.724 176.117 0.147 0.000 1.100 342 I CA 1.349 62.743 61.300 0.156 0.000 1.374 342 I CB -0.645 37.394 38.000 0.065 0.000 1.057 342 I HN 0.364 nan 8.210 nan 0.000 0.413 343 H N 1.441 120.604 119.070 0.155 0.000 2.394 343 H HA -0.157 4.398 4.556 -0.002 0.000 0.297 343 H C 1.868 177.259 175.328 0.104 0.000 1.113 343 H CA 1.310 57.425 56.048 0.111 0.000 1.277 343 H CB -0.091 29.721 29.762 0.083 0.000 1.370 343 H HN 0.339 nan 8.280 nan 0.000 0.506 344 K N 0.433 120.985 120.400 0.255 0.000 2.444 344 K HA 0.013 4.332 4.320 -0.002 0.000 0.193 344 K C -0.159 176.406 176.600 -0.059 0.000 1.024 344 K CA 0.089 56.429 56.287 0.088 0.000 1.077 344 K CB 0.296 32.812 32.500 0.028 0.000 0.833 344 K HN 0.342 nan 8.250 nan 0.000 0.517 345 H N -0.438 118.688 119.070 0.093 0.000 2.616 345 H HA 0.131 4.686 4.556 -0.002 0.000 0.353 345 H C -0.729 174.629 175.328 0.051 0.000 1.170 345 H CA -0.874 55.228 56.048 0.091 0.000 1.212 345 H CB 1.267 31.108 29.762 0.133 0.000 1.653 345 H HN -0.158 nan 8.280 nan 0.000 0.537 346 D N 2.081 122.587 120.400 0.177 0.000 2.393 346 D HA 0.064 4.703 4.640 -0.002 0.000 0.232 346 D C -0.202 176.134 176.300 0.059 0.000 1.192 346 D CA -0.119 53.949 54.000 0.112 0.000 0.882 346 D CB 0.384 41.256 40.800 0.121 0.000 1.038 346 D HN 0.329 nan 8.370 nan 0.000 0.499 347 L N 2.845 124.007 121.223 -0.103 0.000 2.685 347 L HA 0.052 4.391 4.340 -0.002 0.000 0.233 347 L C 2.207 179.055 176.870 -0.037 0.000 1.173 347 L CA 0.119 54.743 54.840 -0.360 0.000 0.961 347 L CB -0.240 41.526 42.059 -0.489 0.000 1.217 347 L HN 0.345 nan 8.230 nan 0.000 0.478 348 S N -1.574 114.154 115.700 0.047 0.000 2.447 348 S HA -0.104 4.365 4.470 -0.002 0.000 0.233 348 S C 1.522 176.165 174.600 0.072 0.000 1.006 348 S CA 0.704 58.936 58.200 0.053 0.000 0.957 348 S CB -0.156 63.075 63.200 0.052 0.000 0.773 348 S HN 0.414 nan 8.310 nan 0.000 0.507 349 E N 1.699 121.981 120.200 0.136 0.000 2.511 349 E HA 0.063 4.412 4.350 -0.002 0.000 0.196 349 E C -0.061 176.616 176.600 0.129 0.000 1.066 349 E CA 0.232 56.707 56.400 0.126 0.000 0.871 349 E CB -0.356 29.426 29.700 0.137 0.000 0.863 349 E HN 0.507 nan 8.360 nan 0.000 0.520 350 T N 2.433 117.069 114.554 0.137 0.000 2.817 350 T HA 0.034 4.383 4.350 -0.002 0.000 0.295 350 T C 1.045 175.730 174.700 -0.025 0.000 0.958 350 T CA 0.010 62.153 62.100 0.073 0.000 1.157 350 T CB -0.024 68.789 68.868 -0.091 0.000 0.898 350 T HN 0.333 nan 8.240 nan 0.000 0.536 351 N N 1.191 119.905 118.700 0.023 0.000 2.238 351 N HA 0.220 4.959 4.740 -0.002 0.000 0.222 351 N C 0.148 175.625 175.510 -0.054 0.000 1.133 351 N CA -0.511 52.539 53.050 -0.001 0.000 0.854 351 N CB 0.421 38.969 38.487 0.101 0.000 1.041 351 N HN 0.426 nan 8.380 nan 0.000 0.510 352 V N -2.414 117.365 119.914 -0.226 0.000 2.919 352 V HA 0.569 4.688 4.120 -0.002 0.000 0.316 352 V C -1.073 174.809 176.094 -0.352 0.000 1.077 352 V CA -1.137 60.959 62.300 -0.340 0.000 0.977 352 V CB 0.830 32.195 31.823 -0.764 0.000 1.039 352 V HN -0.047 nan 8.190 nan 0.000 0.441 353 Y N 1.863 122.068 120.300 -0.159 0.000 2.323 353 Y HA 0.642 5.191 4.550 -0.001 0.000 0.331 353 Y C 0.055 175.925 175.900 -0.049 0.000 1.092 353 Y CA -0.525 57.542 58.100 -0.056 0.000 1.150 353 Y CB 1.697 40.101 38.460 -0.093 0.000 1.200 353 Y HN 0.673 nan 8.280 nan 0.000 0.472 354 L N 5.103 126.411 121.223 0.143 0.000 2.331 354 L HA 0.400 4.739 4.340 -0.002 0.000 0.278 354 L C -0.768 176.094 176.870 -0.013 0.000 1.106 354 L CA 0.095 54.931 54.840 -0.007 0.000 0.824 354 L CB 0.032 41.934 42.059 -0.262 0.000 1.142 354 L HN 0.485 nan 8.230 nan 0.000 0.443 355 I N 5.404 125.959 120.570 -0.024 0.000 2.420 355 I HA 0.410 4.579 4.170 -0.002 0.000 0.282 355 I C 0.390 176.506 176.117 -0.002 0.000 1.019 355 I CA -0.409 60.894 61.300 0.006 0.000 1.130 355 I CB 1.368 39.392 38.000 0.039 0.000 1.262 355 I HN 0.719 nan 8.210 nan 0.000 0.454 356 G N 3.573 112.431 108.800 0.096 0.000 2.454 356 G HA2 0.646 4.605 3.960 -0.002 0.000 0.329 356 G HA3 0.646 4.605 3.960 -0.002 0.000 0.329 356 G C -0.964 174.131 174.900 0.325 0.000 1.177 356 G CA -0.317 44.893 45.100 0.183 0.000 0.951 356 G HN 0.474 nan 8.290 nan 0.000 0.485 357 S N -0.988 114.813 115.700 0.168 0.000 2.536 357 S HA 0.827 5.296 4.470 -0.002 0.000 0.298 357 S C -0.416 174.089 174.600 -0.158 0.000 1.083 357 S CA -0.508 57.717 58.200 0.041 0.000 0.995 357 S CB 2.056 65.210 63.200 -0.076 0.000 1.058 357 S HN 0.786 nan 8.310 nan 0.000 0.488 358 T N 2.473 116.724 114.554 -0.504 0.000 2.923 358 T HA 0.572 4.921 4.350 -0.002 0.000 0.311 358 T C -3.106 171.244 174.700 -0.583 0.000 1.183 358 T CA -1.884 59.722 62.100 -0.824 0.000 1.020 358 T CB 1.368 69.494 68.868 -1.236 0.000 1.165 358 T HN 0.188 nan 8.240 nan 0.000 0.482 359 P HA 0.540 nan 4.420 nan 0.000 0.268 359 P C -0.155 176.946 177.300 -0.332 0.000 1.204 359 P CA 0.518 63.366 63.100 -0.421 0.000 0.768 359 P CB 0.692 32.124 31.700 -0.446 0.000 0.842 360 G N 1.979 110.552 108.800 -0.378 0.000 2.321 360 G HA2 0.332 4.291 3.960 -0.002 0.000 0.298 360 G HA3 0.332 4.291 3.960 -0.002 0.000 0.298 360 G C -1.791 172.588 174.900 -0.868 0.000 1.385 360 G CA -0.923 43.715 45.100 -0.770 0.000 0.856 360 G HN 0.375 nan 8.290 nan 0.000 0.584 361 R N -0.247 119.710 120.500 -0.904 0.000 2.388 361 R HA 0.572 4.911 4.340 -0.002 0.000 0.314 361 R C -1.317 174.625 176.300 -0.597 0.000 0.959 361 R CA -0.430 55.336 56.100 -0.558 0.000 0.851 361 R CB 1.247 31.378 30.300 -0.281 0.000 1.168 361 R HN 0.285 nan 8.270 nan 0.000 0.472 362 F N 1.286 121.218 119.950 -0.030 0.000 2.469 362 F HA 0.411 4.937 4.527 -0.002 0.000 0.332 362 F C 0.493 176.264 175.800 -0.048 0.000 1.103 362 F CA -0.703 57.294 58.000 -0.006 0.000 0.979 362 F CB 1.831 40.867 39.000 0.059 0.000 1.137 362 F HN 0.226 nan 8.300 nan 0.000 0.463 363 Q N 0.704 120.586 119.800 0.137 0.000 2.348 363 Q HA 0.592 4.931 4.340 -0.002 0.000 0.271 363 Q C 0.750 176.782 176.000 0.054 0.000 1.067 363 Q CA -0.118 55.718 55.803 0.055 0.000 0.839 363 Q CB 2.234 30.991 28.738 0.032 0.000 1.354 363 Q HN 0.893 nan 8.270 nan 0.000 0.447 364 G N 1.050 109.865 108.800 0.026 0.000 2.690 364 G HA2 -0.462 3.497 3.960 -0.002 0.000 0.334 364 G HA3 -0.462 3.497 3.960 -0.002 0.000 0.334 364 G C 1.052 175.967 174.900 0.025 0.000 1.250 364 G CA 1.044 46.159 45.100 0.026 0.000 0.994 364 G HN 0.908 nan 8.290 nan 0.000 0.549 365 S N -0.277 115.436 115.700 0.021 0.000 2.423 365 S HA -0.068 4.400 4.470 -0.002 0.000 0.231 365 S C 2.121 176.711 174.600 -0.016 0.000 1.014 365 S CA 1.993 60.194 58.200 0.003 0.000 0.965 365 S CB -0.189 63.009 63.200 -0.003 0.000 0.785 365 S HN 0.746 nan 8.310 nan 0.000 0.495 366 Q N 0.855 120.667 119.800 0.020 0.000 2.369 366 Q HA 0.131 4.470 4.340 -0.002 0.000 0.206 366 Q C 2.018 177.988 176.000 -0.051 0.000 0.963 366 Q CA 0.647 56.461 55.803 0.018 0.000 0.894 366 Q CB -0.136 28.732 28.738 0.216 0.000 0.965 366 Q HN 0.578 nan 8.270 nan 0.000 0.475 367 K N 0.628 121.013 120.400 -0.025 0.000 2.063 367 K HA -0.167 4.152 4.320 -0.002 0.000 0.208 367 K C 1.050 177.605 176.600 -0.076 0.000 1.048 367 K CA 1.435 57.650 56.287 -0.121 0.000 0.928 367 K CB 0.100 32.465 32.500 -0.224 0.000 0.713 367 K HN 0.189 nan 8.250 nan 0.000 0.442 368 D N -0.032 120.353 120.400 -0.026 0.000 2.371 368 D HA -0.072 4.567 4.640 -0.002 0.000 0.221 368 D C 0.949 177.113 176.300 -0.226 0.000 0.986 368 D CA 0.717 54.699 54.000 -0.030 0.000 0.899 368 D CB -0.236 40.537 40.800 -0.045 0.000 0.902 368 D HN 0.317 nan 8.370 nan 0.000 0.530 369 N N -1.078 117.343 118.700 -0.464 0.000 2.376 369 N HA -0.009 4.730 4.740 -0.002 0.000 0.177 369 N C -0.108 174.738 175.510 -1.106 0.000 1.024 369 N CA 0.421 52.889 53.050 -0.969 0.000 0.893 369 N CB 0.381 38.006 38.487 -1.438 0.000 0.980 369 N HN 0.143 nan 8.380 nan 0.000 0.439 370 W N -0.394 120.766 121.300 -0.233 0.000 3.107 370 W HA 0.520 5.179 4.660 -0.002 0.000 0.331 370 W C 0.577 177.059 176.519 -0.062 0.000 1.204 370 W CA -0.735 56.486 57.345 -0.206 0.000 1.184 370 W CB 0.863 30.057 29.460 -0.444 0.000 1.421 370 W HN 0.000 nan 8.180 nan 0.000 0.544 371 G N 1.030 110.006 108.800 0.294 0.000 2.564 371 G HA2 -0.453 3.506 3.960 -0.002 0.000 0.273 371 G HA3 -0.453 3.506 3.960 -0.002 0.000 0.273 371 G C 0.477 175.689 174.900 0.520 0.000 1.242 371 G CA 1.074 46.386 45.100 0.354 0.000 0.951 371 G HN 1.300 nan 8.290 nan 0.000 0.564 372 H N -1.175 118.312 119.070 0.695 0.000 2.524 372 H HA 0.342 4.896 4.556 -0.002 0.000 0.282 372 H C 2.172 177.627 175.328 0.213 0.000 1.016 372 H CA 1.726 58.026 56.048 0.418 0.000 1.270 372 H CB -0.177 29.730 29.762 0.242 0.000 1.394 372 H HN 0.351 nan 8.280 nan 0.000 0.568 373 F N 1.097 120.931 119.950 -0.193 0.000 2.206 373 F HA 0.061 4.586 4.527 -0.002 0.000 0.298 373 F C 2.674 178.412 175.800 -0.103 0.000 1.090 373 F CA 1.036 58.953 58.000 -0.139 0.000 1.323 373 F CB -0.192 38.709 39.000 -0.165 0.000 1.028 373 F HN 0.162 nan 8.300 nan 0.000 0.492 374 R N 0.719 121.276 120.500 0.096 0.000 2.083 374 R HA -0.191 4.148 4.340 -0.002 0.000 0.237 374 R C 2.072 178.336 176.300 -0.060 0.000 1.137 374 R CA 1.647 57.736 56.100 -0.020 0.000 0.951 374 R CB -1.169 29.114 30.300 -0.028 0.000 0.851 374 R HN 0.297 nan 8.270 nan 0.000 0.434 375 L N 1.062 122.269 121.223 -0.025 0.000 2.012 375 L HA -0.126 4.213 4.340 -0.002 0.000 0.210 375 L C 2.290 178.995 176.870 -0.274 0.000 1.073 375 L CA 2.231 56.973 54.840 -0.165 0.000 0.748 375 L CB -0.692 41.270 42.059 -0.162 0.000 0.891 375 L HN 0.335 nan 8.230 nan 0.000 0.431 376 K N -0.465 119.790 120.400 -0.241 0.000 2.032 376 K HA -0.298 4.021 4.320 -0.002 0.000 0.209 376 K C 2.301 178.742 176.600 -0.266 0.000 1.048 376 K CA 1.938 58.047 56.287 -0.298 0.000 0.927 376 K CB -0.151 32.124 32.500 -0.376 0.000 0.712 376 K HN 0.196 nan 8.250 nan 0.000 0.441 377 K N 0.997 121.270 120.400 -0.211 0.000 2.026 377 K HA -0.102 4.217 4.320 -0.002 0.000 0.208 377 K C 1.964 178.446 176.600 -0.196 0.000 1.048 377 K CA 1.497 57.677 56.287 -0.178 0.000 0.929 377 K CB -0.277 32.150 32.500 -0.122 0.000 0.713 377 K HN 0.214 nan 8.250 nan 0.000 0.439 378 L N 0.274 121.374 121.223 -0.204 0.000 2.093 378 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 378 L C 2.289 178.993 176.870 -0.277 0.000 1.085 378 L CA 0.890 55.602 54.840 -0.214 0.000 0.755 378 L CB -0.344 41.528 42.059 -0.312 0.000 0.904 378 L HN 0.177 nan 8.230 nan 0.000 0.435 379 L N -0.402 120.617 121.223 -0.340 0.000 2.109 379 L HA -0.197 4.142 4.340 -0.002 0.000 0.207 379 L C 2.640 179.356 176.870 -0.256 0.000 1.086 379 L CA 1.090 55.721 54.840 -0.347 0.000 0.760 379 L CB -0.424 41.377 42.059 -0.429 0.000 0.910 379 L HN 0.239 nan 8.230 nan 0.000 0.437 380 K N 0.315 120.565 120.400 -0.250 0.000 2.009 380 K HA -0.207 4.112 4.320 -0.002 0.000 0.210 380 K C 1.557 178.003 176.600 -0.257 0.000 1.049 380 K CA 1.960 58.113 56.287 -0.224 0.000 0.929 380 K CB 0.076 32.452 32.500 -0.208 0.000 0.714 380 K HN 0.206 nan 8.250 nan 0.000 0.440 381 D N -1.097 119.088 120.400 -0.357 0.000 2.289 381 D HA -0.054 4.584 4.640 -0.002 0.000 0.207 381 D C 1.073 176.962 176.300 -0.685 0.000 0.966 381 D CA 0.983 54.641 54.000 -0.569 0.000 0.868 381 D CB 0.268 40.581 40.800 -0.810 0.000 0.943 381 D HN 0.375 nan 8.370 nan 0.000 0.514 382 H N -1.406 117.557 119.070 -0.180 0.000 3.398 382 H HA 0.520 5.075 4.556 -0.002 0.000 0.260 382 H C 0.344 175.589 175.328 -0.139 0.000 1.189 382 H CA -0.081 55.868 56.048 -0.165 0.000 1.145 382 H CB 0.930 30.515 29.762 -0.295 0.000 1.599 382 H HN -0.005 nan 8.280 nan 0.000 0.615 383 A N 1.246 124.021 122.820 -0.075 0.000 2.284 383 A HA 0.732 5.051 4.320 -0.002 0.000 0.317 383 A C 0.057 177.583 177.584 -0.096 0.000 1.120 383 A CA -0.222 51.772 52.037 -0.071 0.000 0.900 383 A CB 1.217 20.174 19.000 -0.072 0.000 1.319 383 A HN 0.214 nan 8.150 nan 0.000 0.494 384 S N -1.145 114.489 115.700 -0.111 0.000 2.618 384 S HA 0.708 5.177 4.470 -0.002 0.000 0.277 384 S C -0.127 174.366 174.600 -0.179 0.000 1.138 384 S CA -0.399 57.724 58.200 -0.128 0.000 0.844 384 S CB 1.209 64.349 63.200 -0.100 0.000 1.127 384 S HN 0.852 nan 8.310 nan 0.000 0.474 385 S N 0.599 116.194 115.700 -0.175 0.000 2.652 385 S HA 0.726 5.195 4.470 -0.002 0.000 0.267 385 S C -0.005 174.447 174.600 -0.248 0.000 1.201 385 S CA -0.648 57.419 58.200 -0.222 0.000 0.996 385 S CB 0.089 63.189 63.200 -0.167 0.000 1.054 385 S HN 0.784 nan 8.310 nan 0.000 0.561 392 W N 4.187 125.432 121.300 -0.091 0.000 2.388 392 W HA 0.559 5.218 4.660 -0.002 0.000 0.308 392 W C -2.633 173.819 176.519 -0.112 0.000 1.263 392 W CA -1.768 55.492 57.345 -0.141 0.000 1.286 392 W CB 0.045 29.421 29.460 -0.140 0.000 1.294 392 W HN 0.138 nan 8.180 nan 0.000 0.493 393 P HA 0.136 nan 4.420 nan 0.000 0.273 393 P C -0.618 176.731 177.300 0.081 0.000 1.250 393 P CA -0.285 62.877 63.100 0.104 0.000 0.793 393 P CB 0.749 32.577 31.700 0.213 0.000 1.011 394 V N 0.729 120.725 119.914 0.136 0.000 2.581 394 V HA 0.384 4.503 4.120 -0.002 0.000 0.303 394 V C -0.083 176.120 176.094 0.181 0.000 1.041 394 V CA -0.576 61.773 62.300 0.083 0.000 0.907 394 V CB 2.087 33.952 31.823 0.070 0.000 0.994 394 V HN 0.184 nan 8.190 nan 0.000 0.442 395 V N 2.868 122.851 119.914 0.114 0.000 2.487 395 V HA 0.827 4.946 4.120 -0.002 0.000 0.298 395 V C 0.418 176.616 176.094 0.173 0.000 1.028 395 V CA -0.334 62.071 62.300 0.174 0.000 0.860 395 V CB 1.817 33.718 31.823 0.131 0.000 0.991 395 V HN 0.992 nan 8.190 nan 0.000 0.427 396 G N 3.031 111.964 108.800 0.221 0.000 2.513 396 G HA2 0.648 4.607 3.960 -0.002 0.000 0.317 396 G HA3 0.648 4.607 3.960 -0.002 0.000 0.317 396 G C -1.310 173.627 174.900 0.062 0.000 1.277 396 G CA -0.354 44.849 45.100 0.171 0.000 0.955 396 G HN 0.474 nan 8.290 nan 0.000 0.484 397 Q N 1.371 121.049 119.800 -0.203 0.000 2.271 397 Q HA 0.617 4.956 4.340 -0.002 0.000 0.268 397 Q C -1.829 174.049 176.000 -0.202 0.000 1.021 397 Q CA -0.654 54.956 55.803 -0.322 0.000 0.802 397 Q CB 2.048 30.595 28.738 -0.318 0.000 1.282 397 Q HN 0.660 nan 8.270 nan 0.000 0.431 398 F N -0.133 119.741 119.950 -0.127 0.000 2.817 398 F HA 0.532 5.058 4.527 -0.001 0.000 0.317 398 F C 0.162 175.954 175.800 -0.013 0.000 1.168 398 F CA -0.408 57.563 58.000 -0.048 0.000 0.911 398 F CB 0.851 39.877 39.000 0.044 0.000 1.337 398 F HN 0.284 nan 8.300 nan 0.000 0.464 399 S N -1.196 114.642 115.700 0.231 0.000 2.632 399 S HA 0.420 4.889 4.470 -0.002 0.000 0.237 399 S C -0.058 174.756 174.600 0.357 0.000 1.037 399 S CA 0.339 58.631 58.200 0.154 0.000 1.009 399 S CB 0.199 63.355 63.200 -0.074 0.000 0.974 399 S HN 0.875 nan 8.310 nan 0.000 0.544 400 S N 0.709 116.613 115.700 0.340 0.000 2.548 400 S HA 0.739 5.208 4.470 -0.002 0.000 0.286 400 S C -1.433 173.201 174.600 0.058 0.000 1.098 400 S CA -0.480 57.846 58.200 0.210 0.000 0.930 400 S CB 1.823 65.070 63.200 0.079 0.000 1.070 400 S HN 0.288 nan 8.310 nan 0.000 0.480 401 V N 3.736 123.594 119.914 -0.093 0.000 2.443 401 V HA 0.657 4.776 4.120 -0.002 0.000 0.293 401 V C 1.044 177.036 176.094 -0.170 0.000 1.021 401 V CA -0.494 61.611 62.300 -0.326 0.000 0.848 401 V CB 1.033 32.345 31.823 -0.851 0.000 0.998 401 V HN 0.990 nan 8.190 nan 0.000 0.424 402 G N 2.083 110.767 108.800 -0.193 0.000 2.588 402 G HA2 0.364 4.323 3.960 -0.002 0.000 0.278 402 G HA3 0.364 4.323 3.960 -0.002 0.000 0.278 402 G C 0.081 174.902 174.900 -0.131 0.000 1.307 402 G CA -0.299 44.707 45.100 -0.157 0.000 1.016 402 G HN 0.720 nan 8.290 nan 0.000 0.503 403 S N -0.586 115.032 115.700 -0.137 0.000 2.400 403 S HA 0.221 4.690 4.470 -0.002 0.000 0.295 403 S C 1.261 175.779 174.600 -0.136 0.000 1.113 403 S CA -0.715 57.425 58.200 -0.101 0.000 1.064 403 S CB -0.136 63.005 63.200 -0.097 0.000 0.990 403 S HN 0.400 nan 8.310 nan 0.000 0.502 404 L N 4.710 125.901 121.223 -0.054 0.000 2.567 404 L HA 0.385 4.724 4.340 -0.002 0.000 0.225 404 L C 1.287 178.284 176.870 0.211 0.000 1.119 404 L CA 0.192 55.051 54.840 0.032 0.000 0.871 404 L CB -0.901 41.262 42.059 0.174 0.000 1.036 404 L HN 0.895 nan 8.230 nan 0.000 0.459 405 G N -0.705 108.214 108.800 0.199 0.000 2.479 405 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.686 405 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.686 405 G C 0.283 175.379 174.900 0.326 0.000 1.295 405 G CA -0.385 44.836 45.100 0.200 0.000 0.922 405 G HN -0.028 nan 8.290 nan 0.000 0.582 406 A N -0.338 122.579 122.820 0.161 0.000 2.172 406 A HA 0.464 4.783 4.320 -0.002 0.000 0.216 406 A C 1.013 178.575 177.584 -0.038 0.000 1.154 406 A CA 2.543 54.666 52.037 0.142 0.000 0.701 406 A CB -0.631 18.392 19.000 0.038 0.000 0.789 406 A HN 2.092 nan 8.150 nan 0.000 0.465 407 D N -4.423 115.728 120.400 -0.414 0.000 2.764 407 D HA 0.128 4.767 4.640 -0.002 0.000 0.293 407 D C 0.463 175.923 176.300 -1.401 0.000 1.287 407 D CA -0.062 53.109 54.000 -1.382 0.000 0.768 407 D CB -0.094 40.289 40.800 -0.695 0.000 1.288 407 D HN 0.012 nan 8.370 nan 0.000 0.426 408 E N 0.091 119.330 120.200 -1.601 0.000 2.333 408 E HA -0.207 4.142 4.350 -0.002 0.000 0.198 408 E C 1.032 177.426 176.600 -0.344 0.000 1.007 408 E CA 1.612 57.471 56.400 -0.901 0.000 0.845 408 E CB -0.221 29.208 29.700 -0.452 0.000 0.766 408 E HN 0.415 nan 8.360 nan 0.000 0.507 409 S N 0.162 115.684 115.700 -0.297 0.000 2.558 409 S HA 0.095 4.564 4.470 -0.002 0.000 0.217 409 S C 1.610 176.169 174.600 -0.068 0.000 0.975 409 S CA -0.227 57.887 58.200 -0.144 0.000 0.912 409 S CB 0.253 63.376 63.200 -0.128 0.000 0.776 409 S HN 0.057 nan 8.310 nan 0.000 0.526 410 K N -0.308 120.060 120.400 -0.053 0.000 2.167 410 K HA 0.075 4.394 4.320 -0.002 0.000 0.203 410 K C 1.113 177.842 176.600 0.215 0.000 1.052 410 K CA 0.906 57.230 56.287 0.061 0.000 0.956 410 K CB -0.127 32.409 32.500 0.060 0.000 0.735 410 K HN 0.719 nan 8.250 nan 0.000 0.451 411 W N -1.324 119.966 121.300 -0.018 0.000 4.522 411 W HA 0.069 4.727 4.660 -0.003 0.000 0.156 411 W C 1.359 177.895 176.519 0.029 0.000 0.933 411 W CA -0.368 56.988 57.345 0.019 0.000 1.627 411 W CB -0.393 29.083 29.460 0.027 0.000 0.520 411 W HN -0.154 nan 8.180 nan 0.000 1.025 412 L N 1.469 122.806 121.223 0.189 0.000 1.994 412 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 412 L C 1.761 178.575 176.870 -0.093 0.000 1.071 412 L CA 2.856 57.719 54.840 0.039 0.000 0.745 412 L CB -0.995 41.216 42.059 0.254 0.000 0.892 412 L HN 0.259 nan 8.230 nan 0.000 0.431 413 C N -0.972 118.279 119.300 -0.082 0.000 2.673 413 C HA 0.148 4.607 4.460 -0.002 0.000 0.264 413 C C 2.520 177.434 174.990 -0.126 0.000 1.304 413 C CA 0.400 59.367 59.018 -0.085 0.000 1.727 413 C CB -1.158 26.561 27.740 -0.036 0.000 1.932 413 C HN 0.768 nan 8.230 nan 0.000 0.563 414 S N 2.329 117.941 115.700 -0.146 0.000 2.310 414 S HA -0.068 4.401 4.470 -0.002 0.000 0.176 414 S C 1.624 176.104 174.600 -0.202 0.000 1.002 414 S CA 0.801 58.921 58.200 -0.132 0.000 1.105 414 S CB -0.880 62.279 63.200 -0.069 0.000 0.852 414 S HN 0.735 nan 8.310 nan 0.000 0.475 415 E N 0.541 120.601 120.200 -0.233 0.000 2.072 415 E HA -0.112 4.237 4.350 -0.002 0.000 0.190 415 E C 1.957 178.210 176.600 -0.578 0.000 0.982 415 E CA 0.893 57.145 56.400 -0.247 0.000 0.803 415 E CB -0.525 29.181 29.700 0.010 0.000 0.755 415 E HN 0.450 nan 8.360 nan 0.000 0.453 416 F N 2.380 121.652 119.950 -1.130 0.000 2.039 416 F HA -0.047 4.479 4.527 -0.002 0.000 0.294 416 F C 2.376 177.711 175.800 -0.775 0.000 1.130 416 F CA 1.901 59.091 58.000 -1.350 0.000 1.189 416 F CB -0.287 37.570 39.000 -1.905 0.000 0.983 416 F HN -0.136 nan 8.300 nan 0.000 0.471 417 K N 0.014 120.023 120.400 -0.652 0.000 2.211 417 K HA -0.197 4.122 4.320 -0.002 0.000 0.204 417 K C 1.999 178.353 176.600 -0.411 0.000 1.047 417 K CA 1.536 57.517 56.287 -0.510 0.000 0.935 417 K CB -0.131 32.233 32.500 -0.226 0.000 0.728 417 K HN 0.218 nan 8.250 nan 0.000 0.452 418 E N 0.322 120.300 120.200 -0.369 0.000 2.077 418 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 418 E C 2.086 178.497 176.600 -0.315 0.000 0.989 418 E CA 1.082 57.315 56.400 -0.279 0.000 0.800 418 E CB -0.190 29.370 29.700 -0.232 0.000 0.746 418 E HN 0.240 nan 8.360 nan 0.000 0.452 419 S N 0.646 116.104 115.700 -0.404 0.000 2.356 419 S HA -0.100 4.369 4.470 -0.002 0.000 0.223 419 S C 1.951 176.317 174.600 -0.390 0.000 1.032 419 S CA 1.034 59.005 58.200 -0.382 0.000 1.005 419 S CB -0.111 62.906 63.200 -0.305 0.000 0.867 419 S HN 0.254 nan 8.310 nan 0.000 0.449 420 M N 0.919 120.228 119.600 -0.485 0.000 2.296 420 M HA -0.028 4.450 4.480 -0.002 0.000 0.265 420 M C 1.853 178.131 176.300 -0.036 0.000 1.064 420 M CA 1.085 56.203 55.300 -0.304 0.000 1.109 420 M CB -0.865 31.470 32.600 -0.441 0.000 1.396 420 M HN 0.369 nan 8.290 nan 0.000 0.430 421 L N -2.491 118.662 121.223 -0.116 0.000 2.567 421 L HA 0.243 4.582 4.340 -0.002 0.000 0.225 421 L C 0.784 177.621 176.870 -0.055 0.000 1.119 421 L CA 0.178 54.995 54.840 -0.038 0.000 0.871 421 L CB -1.422 40.597 42.059 -0.067 0.000 1.036 421 L HN -0.176 nan 8.230 nan 0.000 0.459 422 T N 2.841 117.324 114.554 -0.120 0.000 2.933 422 T HA 0.353 4.702 4.350 -0.002 0.000 0.306 422 T C -0.140 174.491 174.700 -0.116 0.000 1.045 422 T CA 0.707 62.718 62.100 -0.148 0.000 1.143 422 T CB 0.228 68.967 68.868 -0.214 0.000 1.003 422 T HN 0.212 nan 8.240 nan 0.000 0.540 423 L N 3.034 124.180 121.223 -0.129 0.000 2.680 423 L HA 0.516 4.855 4.340 -0.002 0.000 0.260 423 L C 0.424 177.207 176.870 -0.145 0.000 0.975 423 L CA -0.509 54.253 54.840 -0.130 0.000 0.920 423 L CB 1.052 43.025 42.059 -0.144 0.000 1.234 423 L HN 1.037 nan 8.230 nan 0.000 0.429 436 P HA 0.472 nan 4.420 nan 0.000 0.275 436 P C -0.940 176.412 177.300 0.086 0.000 1.227 436 P CA -0.327 62.790 63.100 0.029 0.000 0.781 436 P CB 0.942 32.653 31.700 0.018 0.000 0.906 437 L N 4.501 125.776 121.223 0.086 0.000 2.316 437 L HA 0.404 4.743 4.340 -0.002 0.000 0.280 437 L C -1.482 175.509 176.870 0.202 0.000 1.006 437 L CA -0.742 54.232 54.840 0.223 0.000 0.836 437 L CB 0.238 42.492 42.059 0.325 0.000 1.221 437 L HN 0.210 nan 8.230 nan 0.000 0.418 438 Y N 5.756 126.176 120.300 0.199 0.000 2.367 438 Y HA 0.525 5.074 4.550 -0.001 0.000 0.342 438 Y C -0.271 175.721 175.900 0.154 0.000 0.979 438 Y CA -0.479 57.656 58.100 0.058 0.000 1.161 438 Y CB 1.073 39.405 38.460 -0.214 0.000 1.155 438 Y HN 0.389 nan 8.280 nan 0.000 0.503 439 L N 5.691 127.180 121.223 0.443 0.000 2.296 439 L HA 0.529 4.868 4.340 -0.002 0.000 0.286 439 L C -0.551 176.373 176.870 0.089 0.000 1.023 439 L CA -0.595 54.461 54.840 0.359 0.000 0.812 439 L CB 1.361 43.752 42.059 0.553 0.000 1.223 439 L HN 0.558 nan 8.230 nan 0.000 0.421 440 I N 3.918 124.370 120.570 -0.198 0.000 2.312 440 I HA 0.323 4.492 4.170 -0.002 0.000 0.290 440 I C -1.047 174.700 176.117 -0.616 0.000 1.008 440 I CA -0.467 60.658 61.300 -0.292 0.000 1.226 440 I CB 1.040 38.858 38.000 -0.303 0.000 1.371 440 I HN 0.473 nan 8.210 nan 0.000 0.468 441 Y N 8.480 128.418 120.300 -0.603 0.000 2.441 441 Y HA 0.452 5.001 4.550 -0.001 0.000 0.334 441 Y C -2.733 173.119 175.900 -0.081 0.000 1.061 441 Y CA -2.294 55.436 58.100 -0.617 0.000 1.032 441 Y CB 2.437 40.276 38.460 -1.035 0.000 1.266 441 Y HN 0.366 nan 8.280 nan 0.000 0.441 442 P HA 0.069 nan 4.420 nan 0.000 0.265 442 P C -0.780 176.491 177.300 -0.049 0.000 1.193 442 P CA 0.273 63.179 63.100 -0.323 0.000 0.765 442 P CB 0.758 32.146 31.700 -0.521 0.000 0.823 443 S N 1.613 117.313 115.700 -0.000 0.000 2.645 443 S HA 0.140 4.609 4.470 -0.002 0.000 0.266 443 S C 1.358 175.954 174.600 -0.006 0.000 1.258 443 S CA -0.643 57.493 58.200 -0.107 0.000 0.990 443 S CB 0.258 63.200 63.200 -0.430 0.000 0.967 443 S HN 0.161 nan 8.310 nan 0.000 0.556 444 V N 0.968 120.905 119.914 0.038 0.000 2.332 444 V HA -0.152 3.967 4.120 -0.002 0.000 0.248 444 V C 2.843 178.919 176.094 -0.030 0.000 1.055 444 V CA 2.481 64.823 62.300 0.070 0.000 1.038 444 V CB -1.286 30.518 31.823 -0.031 0.000 0.651 444 V HN 0.967 nan 8.190 nan 0.000 0.450 445 E N 0.803 120.960 120.200 -0.071 0.000 2.077 445 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 445 E C 1.941 178.468 176.600 -0.122 0.000 0.989 445 E CA 1.786 58.133 56.400 -0.089 0.000 0.800 445 E CB -0.515 29.136 29.700 -0.082 0.000 0.746 445 E HN 0.755 nan 8.360 nan 0.000 0.452 446 N N -0.825 117.805 118.700 -0.116 0.000 2.104 446 N HA -0.167 4.572 4.740 -0.002 0.000 0.190 446 N C 1.749 177.135 175.510 -0.206 0.000 1.024 446 N CA 1.441 54.422 53.050 -0.113 0.000 0.853 446 N CB -0.001 38.448 38.487 -0.064 0.000 1.008 446 N HN 0.003 nan 8.380 nan 0.000 0.424 447 V N 1.220 120.965 119.914 -0.282 0.000 2.307 447 V HA -0.186 3.933 4.120 -0.002 0.000 0.245 447 V C 2.371 178.187 176.094 -0.462 0.000 1.045 447 V CA 1.396 63.419 62.300 -0.462 0.000 1.024 447 V CB -0.557 30.813 31.823 -0.755 0.000 0.651 447 V HN 0.288 nan 8.190 nan 0.000 0.449 448 R N 0.763 121.008 120.500 -0.425 0.000 2.103 448 R HA -0.194 4.145 4.340 -0.002 0.000 0.242 448 R C 1.964 177.989 176.300 -0.457 0.000 1.142 448 R CA 2.160 57.886 56.100 -0.623 0.000 0.960 448 R CB -0.381 29.688 30.300 -0.386 0.000 0.858 448 R HN 0.671 nan 8.270 nan 0.000 0.439 449 T N -1.393 112.983 114.554 -0.295 0.000 3.206 449 T HA 0.136 4.484 4.350 -0.002 0.000 0.253 449 T C 0.608 175.182 174.700 -0.210 0.000 1.042 449 T CA -0.042 61.921 62.100 -0.228 0.000 0.931 449 T CB 0.101 68.876 68.868 -0.156 0.000 1.029 449 T HN 0.251 nan 8.240 nan 0.000 0.564 450 S N 0.762 116.318 115.700 -0.240 0.000 2.634 450 S HA 0.403 4.872 4.470 -0.002 0.000 0.261 450 S C 1.337 175.835 174.600 -0.169 0.000 1.271 450 S CA -0.907 57.176 58.200 -0.195 0.000 0.985 450 S CB 0.423 63.482 63.200 -0.234 0.000 0.968 450 S HN 0.256 nan 8.310 nan 0.000 0.568 451 L N 0.327 121.480 121.223 -0.117 0.000 2.187 451 L HA -0.110 4.229 4.340 -0.002 0.000 0.213 451 L C 2.593 179.502 176.870 0.065 0.000 1.100 451 L CA 1.555 56.360 54.840 -0.058 0.000 0.765 451 L CB -0.603 41.422 42.059 -0.057 0.000 0.904 451 L HN 0.782 nan 8.230 nan 0.000 0.437 452 E N -0.816 119.395 120.200 0.018 0.000 2.276 452 E HA 0.151 4.500 4.350 -0.002 0.000 0.193 452 E C 1.252 177.938 176.600 0.143 0.000 0.983 452 E CA 0.392 56.854 56.400 0.104 0.000 0.861 452 E CB 0.285 29.970 29.700 -0.024 0.000 0.817 452 E HN 0.451 nan 8.360 nan 0.000 0.485 453 G N 0.799 109.560 108.800 -0.065 0.000 2.553 453 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.242 453 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.242 453 G C 0.308 175.045 174.900 -0.272 0.000 1.277 453 G CA 0.216 45.201 45.100 -0.191 0.000 0.910 453 G HN 0.180 nan 8.290 nan 0.000 0.576 454 Y N 1.595 121.818 120.300 -0.128 0.000 2.207 454 Y HA 0.018 4.567 4.550 -0.002 0.000 0.287 454 Y C 0.635 176.172 175.900 -0.605 0.000 1.156 454 Y CA 2.287 60.159 58.100 -0.380 0.000 1.182 454 Y CB -1.480 36.994 38.460 0.023 0.000 0.979 454 Y HN 0.339 nan 8.280 nan 0.000 0.521 455 P HA -0.142 nan 4.420 nan 0.000 0.226 455 P C 1.208 178.425 177.300 -0.138 0.000 1.146 455 P CA 1.651 64.805 63.100 0.091 0.000 0.773 455 P CB -0.137 31.705 31.700 0.237 0.000 0.772 456 A N 0.095 122.730 122.820 -0.308 0.000 1.972 456 A HA -0.072 4.247 4.320 -0.002 0.000 0.219 456 A C 2.420 179.692 177.584 -0.520 0.000 1.169 456 A CA 1.810 53.621 52.037 -0.376 0.000 0.635 456 A CB -1.802 16.934 19.000 -0.440 0.000 0.810 456 A HN 0.294 nan 8.150 nan 0.000 0.446 457 G N -0.645 107.611 108.800 -0.907 0.000 2.498 457 G HA2 0.052 4.011 3.960 -0.002 0.000 0.219 457 G HA3 0.052 4.011 3.960 -0.002 0.000 0.219 457 G C 1.338 176.264 174.900 0.043 0.000 1.119 457 G CA 1.085 45.603 45.100 -0.971 0.000 0.766 457 G HN 0.683 nan 8.290 nan 0.000 0.552 458 G N 0.150 108.983 108.800 0.056 0.000 2.443 458 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.219 458 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.219 458 G C 1.653 176.601 174.900 0.080 0.000 1.131 458 G CA 1.086 46.315 45.100 0.215 0.000 0.775 458 G HN 0.405 nan 8.290 nan 0.000 0.547 459 S N -0.317 115.399 115.700 0.026 0.000 2.557 459 S HA 0.350 4.819 4.470 -0.002 0.000 0.223 459 S C 0.369 175.047 174.600 0.130 0.000 0.969 459 S CA -0.285 57.954 58.200 0.066 0.000 0.927 459 S CB 0.166 63.364 63.200 -0.003 0.000 0.806 459 S HN 0.181 nan 8.310 nan 0.000 0.489 460 L N 2.989 124.299 121.223 0.144 0.000 2.581 460 L HA 0.332 4.671 4.340 -0.002 0.000 0.241 460 L C -2.564 174.660 176.870 0.590 0.000 1.265 460 L CA -1.596 53.424 54.840 0.301 0.000 0.954 460 L CB 1.098 43.230 42.059 0.121 0.000 1.269 460 L HN -0.138 nan 8.230 nan 0.000 0.475 461 P HA -0.003 nan 4.420 nan 0.000 0.225 461 P C -0.931 176.770 177.300 0.669 0.000 1.813 461 P CA -0.122 63.219 63.100 0.401 0.000 1.013 461 P CB -0.223 31.534 31.700 0.095 0.000 1.961 462 Y N 2.571 123.245 120.300 0.624 0.000 2.367 462 Y HA 0.338 4.887 4.550 -0.002 0.000 0.342 462 Y C 0.401 176.525 175.900 0.373 0.000 0.979 462 Y CA -1.767 56.584 58.100 0.420 0.000 1.161 462 Y CB 0.814 39.484 38.460 0.349 0.000 1.155 462 Y HN 0.113 nan 8.280 nan 0.000 0.503 463 S N 5.020 120.911 115.700 0.319 0.000 2.554 463 S HA 0.211 4.680 4.470 -0.002 0.000 0.278 463 S C 1.162 175.609 174.600 -0.256 0.000 1.242 463 S CA -0.754 57.441 58.200 -0.008 0.000 1.051 463 S CB 1.215 64.488 63.200 0.122 0.000 0.986 463 S HN 0.724 nan 8.310 nan 0.000 0.502 464 I N 2.411 122.795 120.570 -0.311 0.000 2.248 464 I HA -0.209 3.960 4.170 -0.002 0.000 0.248 464 I C 2.382 178.381 176.117 -0.195 0.000 1.107 464 I CA 1.838 62.968 61.300 -0.283 0.000 1.373 464 I CB -0.622 37.219 38.000 -0.265 0.000 1.055 464 I HN 0.853 nan 8.210 nan 0.000 0.418 465 Q N -0.379 119.337 119.800 -0.140 0.000 2.045 465 Q HA -0.222 4.117 4.340 -0.002 0.000 0.206 465 Q C 2.234 178.197 176.000 -0.062 0.000 0.991 465 Q CA 3.036 58.792 55.803 -0.079 0.000 0.851 465 Q CB -0.817 27.900 28.738 -0.035 0.000 0.911 465 Q HN 0.510 nan 8.270 nan 0.000 0.418 466 T N 0.223 114.754 114.554 -0.039 0.000 2.737 466 T HA -0.088 4.261 4.350 -0.002 0.000 0.265 466 T C 1.854 176.540 174.700 -0.023 0.000 1.038 466 T CA 1.174 63.284 62.100 0.017 0.000 1.144 466 T CB -0.501 68.462 68.868 0.158 0.000 0.866 466 T HN 0.415 nan 8.240 nan 0.000 0.434 467 A N 2.194 124.895 122.820 -0.199 0.000 1.972 467 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 467 A C 2.193 179.715 177.584 -0.102 0.000 1.169 467 A CA 1.831 53.733 52.037 -0.226 0.000 0.635 467 A CB -0.571 18.067 19.000 -0.604 0.000 0.810 467 A HN 0.783 nan 8.150 nan 0.000 0.446 468 E N -0.383 119.751 120.200 -0.109 0.000 2.358 468 E HA -0.086 4.263 4.350 -0.002 0.000 0.195 468 E C 1.591 178.154 176.600 -0.061 0.000 1.010 468 E CA 0.885 57.239 56.400 -0.076 0.000 0.856 468 E CB -0.184 29.472 29.700 -0.074 0.000 0.795 468 E HN 0.539 nan 8.360 nan 0.000 0.504 469 K N 0.522 120.887 120.400 -0.057 0.000 2.432 469 K HA -0.052 4.267 4.320 -0.002 0.000 0.196 469 K C 1.007 177.601 176.600 -0.010 0.000 1.038 469 K CA 0.985 57.260 56.287 -0.020 0.000 0.986 469 K CB 0.226 32.720 32.500 -0.010 0.000 0.782 469 K HN 0.355 nan 8.250 nan 0.000 0.485 470 Q N -1.366 118.344 119.800 -0.150 0.000 2.275 470 Q HA 0.174 4.512 4.340 -0.002 0.000 0.314 470 Q C -0.037 175.457 176.000 -0.843 0.000 0.851 470 Q CA -0.219 55.331 55.803 -0.423 0.000 1.083 470 Q CB -0.124 28.314 28.738 -0.499 0.000 1.341 470 Q HN -0.039 nan 8.270 nan 0.000 0.402 471 N N 1.483 119.896 118.700 -0.479 0.000 2.334 471 N HA -0.139 4.600 4.740 -0.002 0.000 0.187 471 N C 1.301 176.514 175.510 -0.496 0.000 1.016 471 N CA 1.999 54.722 53.050 -0.545 0.000 0.879 471 N CB -0.030 38.361 38.487 -0.159 0.000 0.965 471 N HN 0.704 nan 8.380 nan 0.000 0.438 472 W N 0.861 122.033 121.300 -0.212 0.000 2.321 472 W HA -0.186 4.474 4.660 -0.000 0.000 0.306 472 W C 1.739 178.221 176.519 -0.062 0.000 1.217 472 W CA 0.069 57.358 57.345 -0.092 0.000 1.257 472 W CB -1.208 28.239 29.460 -0.022 0.000 1.145 472 W HN -0.007 nan 8.180 nan 0.000 0.509 473 L N 1.913 122.525 121.223 -1.019 0.000 2.127 473 L HA -0.205 4.134 4.340 -0.002 0.000 0.211 473 L C 2.559 179.161 176.870 -0.447 0.000 1.089 473 L CA 2.288 56.591 54.840 -0.895 0.000 0.757 473 L CB -1.160 40.077 42.059 -1.369 0.000 0.899 473 L HN 0.074 nan 8.230 nan 0.000 0.434 474 H N -1.605 117.132 119.070 -0.554 0.000 2.545 474 H HA -0.029 4.526 4.556 -0.001 0.000 0.282 474 H C 2.132 177.296 175.328 -0.272 0.000 1.020 474 H CA 0.651 56.303 56.048 -0.660 0.000 1.243 474 H CB -0.090 29.446 29.762 -0.376 0.000 1.377 474 H HN 0.548 nan 8.280 nan 0.000 0.581 475 S N -0.052 115.654 115.700 0.010 0.000 2.561 475 S HA -0.117 4.352 4.470 -0.002 0.000 0.225 475 S C 1.197 175.743 174.600 -0.090 0.000 0.977 475 S CA 0.416 58.596 58.200 -0.033 0.000 0.926 475 S CB -0.330 62.839 63.200 -0.052 0.000 0.769 475 S HN 0.455 nan 8.310 nan 0.000 0.533 476 Y N 0.529 120.850 120.300 0.035 0.000 2.490 476 Y HA 0.396 4.945 4.550 -0.002 0.000 0.281 476 Y C 0.592 176.700 175.900 0.347 0.000 1.174 476 Y CA -0.594 57.629 58.100 0.204 0.000 1.295 476 Y CB -0.038 38.610 38.460 0.313 0.000 1.062 476 Y HN 0.231 nan 8.280 nan 0.000 0.522 477 F N 0.051 119.934 119.950 -0.112 0.000 2.396 477 F HA 0.294 4.820 4.527 -0.001 0.000 0.343 477 F C 0.042 175.464 175.800 -0.629 0.000 1.104 477 F CA -0.753 57.032 58.000 -0.359 0.000 1.161 477 F CB 0.649 39.169 39.000 -0.800 0.000 1.146 477 F HN 0.027 nan 8.300 nan 0.000 0.522 478 H N 1.035 120.048 119.070 -0.095 0.000 2.747 478 H HA 0.332 4.887 4.556 -0.002 0.000 0.371 478 H C -0.768 174.686 175.328 0.210 0.000 1.161 478 H CA -1.150 54.952 56.048 0.090 0.000 1.167 478 H CB 1.333 31.171 29.762 0.126 0.000 1.732 478 H HN 0.403 nan 8.280 nan 0.000 0.544 479 K N 0.814 121.463 120.400 0.414 0.000 2.319 479 K HA -0.014 4.305 4.320 -0.002 0.000 0.265 479 K C -0.277 176.418 176.600 0.158 0.000 1.000 479 K CA -0.343 56.127 56.287 0.305 0.000 0.943 479 K CB 1.119 33.724 32.500 0.174 0.000 0.950 479 K HN 0.513 nan 8.250 nan 0.000 0.485 480 W N 2.463 123.721 121.300 -0.070 0.000 2.356 480 W HA 0.128 4.787 4.660 -0.002 0.000 0.311 480 W C -0.706 175.750 176.519 -0.106 0.000 1.328 480 W CA 0.166 57.420 57.345 -0.152 0.000 1.251 480 W CB 1.017 30.351 29.460 -0.211 0.000 1.280 480 W HN 0.438 nan 8.180 nan 0.000 0.524 481 S N 4.719 119.956 115.700 -0.772 0.000 2.614 481 S HA 0.666 5.135 4.470 -0.002 0.000 0.275 481 S C -0.636 173.471 174.600 -0.821 0.000 1.161 481 S CA -0.211 57.609 58.200 -0.632 0.000 0.969 481 S CB 1.276 64.293 63.200 -0.305 0.000 1.059 481 S HN 0.700 nan 8.310 nan 0.000 0.482 482 A N 4.128 126.536 122.820 -0.687 0.000 2.806 482 A HA 0.408 4.727 4.320 -0.002 0.000 0.266 482 A C 0.967 178.369 177.584 -0.304 0.000 0.926 482 A CA -0.332 51.396 52.037 -0.515 0.000 1.068 482 A CB 0.089 18.772 19.000 -0.528 0.000 1.189 482 A HN 0.741 nan 8.150 nan 0.000 0.481 483 E N -0.188 119.863 120.200 -0.248 0.000 2.118 483 E HA -0.188 4.161 4.350 -0.002 0.000 0.195 483 E C 1.893 178.412 176.600 -0.134 0.000 0.992 483 E CA 1.787 58.075 56.400 -0.186 0.000 0.804 483 E CB -0.403 29.220 29.700 -0.129 0.000 0.741 483 E HN 0.613 nan 8.360 nan 0.000 0.458 484 T N 0.678 115.172 114.554 -0.101 0.000 2.737 484 T HA -0.141 4.208 4.350 -0.002 0.000 0.269 484 T C 1.776 176.505 174.700 0.048 0.000 1.040 484 T CA 2.004 64.100 62.100 -0.007 0.000 1.142 484 T CB -0.065 68.803 68.868 0.000 0.000 0.861 484 T HN 0.255 nan 8.240 nan 0.000 0.456 485 S N -1.094 114.551 115.700 -0.091 0.000 2.578 485 S HA 0.465 4.934 4.470 -0.002 0.000 0.231 485 S C 1.452 175.857 174.600 -0.325 0.000 0.994 485 S CA 0.541 58.657 58.200 -0.140 0.000 0.956 485 S CB 0.129 63.062 63.200 -0.446 0.000 0.870 485 S HN 0.979 nan 8.310 nan 0.000 0.494 486 G N 1.879 110.347 108.800 -0.554 0.000 2.221 486 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.265 486 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.265 486 G C 0.375 174.982 174.900 -0.489 0.000 1.041 486 G CA 0.316 44.832 45.100 -0.973 0.000 0.807 486 G HN 0.577 nan 8.290 nan 0.000 0.502 487 R N -0.500 119.845 120.500 -0.259 0.000 2.629 487 R HA 0.303 4.642 4.340 -0.002 0.000 0.408 487 R C 2.036 178.411 176.300 0.125 0.000 1.057 487 R CA 0.392 56.461 56.100 -0.052 0.000 1.119 487 R CB 0.241 30.565 30.300 0.040 0.000 1.403 487 R HN 0.229 nan 8.270 nan 0.000 0.576 488 S N 1.325 116.993 115.700 -0.054 0.000 2.402 488 S HA -0.113 4.356 4.470 -0.002 0.000 0.233 488 S C 1.316 176.001 174.600 0.141 0.000 1.030 488 S CA 1.238 59.418 58.200 -0.034 0.000 1.003 488 S CB -0.060 63.061 63.200 -0.133 0.000 0.813 488 S HN 0.405 nan 8.310 nan 0.000 0.477 489 N N 0.939 119.659 118.700 0.034 0.000 2.336 489 N HA 0.216 4.955 4.740 -0.002 0.000 0.189 489 N C -0.125 175.361 175.510 -0.041 0.000 1.113 489 N CA 0.135 53.174 53.050 -0.018 0.000 0.858 489 N CB 0.323 38.770 38.487 -0.067 0.000 0.970 489 N HN 0.260 nan 8.380 nan 0.000 0.471 490 A N 1.592 124.420 122.820 0.013 0.000 2.412 490 A HA 0.394 4.713 4.320 -0.002 0.000 0.334 490 A C 0.471 177.928 177.584 -0.213 0.000 1.419 490 A CA -0.539 51.453 52.037 -0.075 0.000 0.930 490 A CB 0.203 19.175 19.000 -0.047 0.000 1.149 490 A HN -0.032 nan 8.150 nan 0.000 0.515 491 M N 3.980 123.374 119.600 -0.344 0.000 2.251 491 M HA 0.131 4.610 4.480 -0.002 0.000 0.343 491 M C -2.179 173.693 176.300 -0.714 0.000 1.245 491 M CA -2.035 52.902 55.300 -0.605 0.000 1.061 491 M CB -0.209 32.099 32.600 -0.488 0.000 1.723 491 M HN 0.383 nan 8.290 nan 0.000 0.449 492 P HA 0.050 nan 4.420 nan 0.000 0.276 492 P C -0.093 176.937 177.300 -0.450 0.000 1.253 492 P CA 0.317 62.841 63.100 -0.960 0.000 0.766 492 P CB 0.446 31.258 31.700 -1.481 0.000 0.845 493 H N 3.414 122.278 119.070 -0.344 0.000 2.827 493 H HA 0.273 4.828 4.556 -0.002 0.000 0.269 493 H C 0.742 176.010 175.328 -0.099 0.000 1.031 493 H CA -0.529 55.403 56.048 -0.193 0.000 1.202 493 H CB 0.629 30.289 29.762 -0.171 0.000 1.511 493 H HN 0.360 nan 8.280 nan 0.000 0.517 494 I N 2.248 122.785 120.570 -0.054 0.000 2.993 494 I HA -0.035 4.134 4.170 -0.002 0.000 0.286 494 I C -0.704 175.435 176.117 0.037 0.000 1.215 494 I CA 0.311 61.645 61.300 0.057 0.000 1.393 494 I CB 0.363 38.475 38.000 0.187 0.000 1.371 494 I HN 0.064 nan 8.210 nan 0.000 0.602 495 K N 4.558 125.046 120.400 0.147 0.000 2.443 495 K HA 0.523 4.842 4.320 -0.002 0.000 0.252 495 K C -1.090 175.645 176.600 0.226 0.000 0.933 495 K CA -0.613 55.772 56.287 0.164 0.000 0.792 495 K CB 2.149 34.813 32.500 0.273 0.000 1.185 495 K HN 0.667 nan 8.250 nan 0.000 0.425 496 T N -1.120 113.451 114.554 0.028 0.000 2.900 496 T HA 0.692 5.041 4.350 -0.002 0.000 0.303 496 T C -1.246 173.272 174.700 -0.302 0.000 1.142 496 T CA -0.875 61.226 62.100 0.002 0.000 1.007 496 T CB 0.702 69.623 68.868 0.087 0.000 1.156 496 T HN 0.400 nan 8.240 nan 0.000 0.490 497 Y N 1.149 121.430 120.300 -0.032 0.000 2.504 497 Y HA 0.748 5.297 4.550 -0.002 0.000 0.344 497 Y C -0.025 175.757 175.900 -0.196 0.000 1.023 497 Y CA -1.242 56.897 58.100 0.067 0.000 1.020 497 Y CB 2.435 41.079 38.460 0.307 0.000 1.282 497 Y HN 1.103 nan 8.280 nan 0.000 0.454 498 M N 0.864 120.291 119.600 -0.289 0.000 2.949 498 M HA 0.745 5.224 4.480 -0.002 0.000 0.270 498 M C -1.858 173.895 176.300 -0.911 0.000 1.221 498 M CA -1.002 53.814 55.300 -0.807 0.000 0.818 498 M CB 2.688 35.058 32.600 -0.384 0.000 1.635 498 M HN 0.471 nan 8.290 nan 0.000 0.492 499 R N 1.073 120.980 120.500 -0.989 0.000 2.639 499 R HA 0.598 4.937 4.340 -0.002 0.000 0.273 499 R C -3.017 173.157 176.300 -0.211 0.000 1.732 499 R CA -1.244 54.483 56.100 -0.620 0.000 1.586 499 R CB 0.945 30.712 30.300 -0.889 0.000 1.263 499 R HN 0.403 nan 8.270 nan 0.000 0.615 500 P HA 0.190 nan 4.420 nan 0.000 0.276 500 P C -0.580 176.376 177.300 -0.574 0.000 1.244 500 P CA -0.415 62.511 63.100 -0.289 0.000 0.801 500 P CB 1.224 32.750 31.700 -0.290 0.000 1.006 501 S N 1.696 116.750 115.700 -1.076 0.000 2.589 501 S HA 0.159 4.628 4.470 -0.002 0.000 0.265 501 S C -1.664 172.214 174.600 -1.204 0.000 1.342 501 S CA -0.672 56.406 58.200 -1.871 0.000 1.005 501 S CB -0.640 61.583 63.200 -1.630 0.000 0.909 501 S HN 0.276 nan 8.310 nan 0.000 0.555 502 P HA -0.142 nan 4.420 nan 0.000 0.217 502 P C 0.746 177.731 177.300 -0.524 0.000 1.148 502 P CA 1.597 64.316 63.100 -0.635 0.000 0.828 502 P CB -0.161 31.312 31.700 -0.378 0.000 0.783 503 D N -2.276 117.874 120.400 -0.418 0.000 2.328 503 D HA -0.044 4.595 4.640 -0.002 0.000 0.221 503 D C 0.365 176.650 176.300 -0.025 0.000 1.072 503 D CA -0.483 53.424 54.000 -0.154 0.000 0.850 503 D CB -1.043 39.692 40.800 -0.109 0.000 0.922 503 D HN 0.148 nan 8.370 nan 0.000 0.516 504 F N 0.079 119.869 119.950 -0.266 0.000 2.973 504 F HA -0.317 4.209 4.527 -0.002 0.000 0.299 504 F C 1.816 177.504 175.800 -0.188 0.000 0.737 504 F CA 0.844 58.701 58.000 -0.238 0.000 1.151 504 F CB -2.371 36.501 39.000 -0.213 0.000 1.440 504 F HN 0.202 nan 8.300 nan 0.000 0.367 505 S N -1.130 114.522 115.700 -0.080 0.000 2.496 505 S HA 0.100 4.569 4.470 -0.002 0.000 0.224 505 S C 0.632 175.198 174.600 -0.056 0.000 0.996 505 S CA 0.696 58.863 58.200 -0.055 0.000 0.927 505 S CB 0.222 63.387 63.200 -0.059 0.000 0.774 505 S HN 0.507 nan 8.310 nan 0.000 0.524 506 K N 0.783 121.107 120.400 -0.127 0.000 2.466 506 K HA 0.753 5.072 4.320 -0.002 0.000 0.260 506 K C -1.038 175.522 176.600 -0.068 0.000 1.011 506 K CA -1.189 55.068 56.287 -0.049 0.000 0.871 506 K CB 1.760 34.260 32.500 -0.000 0.000 1.404 506 K HN 0.303 nan 8.250 nan 0.000 0.450 507 I N -3.203 117.409 120.570 0.070 0.000 2.769 507 I HA 0.559 4.728 4.170 -0.002 0.000 0.298 507 I C 0.202 176.391 176.117 0.120 0.000 1.128 507 I CA -0.978 60.364 61.300 0.070 0.000 1.031 507 I CB 2.369 40.364 38.000 -0.008 0.000 1.235 507 I HN 0.725 nan 8.210 nan 0.000 0.423 508 A N 4.609 127.475 122.820 0.076 0.000 2.132 508 A HA 0.318 4.637 4.320 -0.002 0.000 0.213 508 A C 0.199 177.832 177.584 0.082 0.000 1.154 508 A CA 0.564 52.599 52.037 -0.004 0.000 0.753 508 A CB -0.035 18.919 19.000 -0.077 0.000 0.826 508 A HN 0.921 nan 8.150 nan 0.000 0.469 509 W N -4.636 116.678 121.300 0.024 0.000 3.079 509 W HA 0.526 5.185 4.660 -0.002 0.000 0.329 509 W C -2.443 174.147 176.519 0.118 0.000 1.181 509 W CA -1.669 55.722 57.345 0.077 0.000 1.160 509 W CB -0.029 29.453 29.460 0.036 0.000 1.423 509 W HN 0.000 nan 8.180 nan 0.000 0.566 510 F N 2.852 123.002 119.950 0.332 0.000 2.574 510 F HA 0.675 5.202 4.527 -0.001 0.000 0.313 510 F C -1.742 174.325 175.800 0.444 0.000 1.130 510 F CA -1.023 57.012 58.000 0.058 0.000 0.936 510 F CB 1.776 40.232 39.000 -0.907 0.000 1.219 510 F HN 0.303 nan 8.300 nan 0.000 0.445 511 L N 7.501 128.788 121.223 0.105 0.000 2.333 511 L HA 0.769 5.108 4.340 -0.002 0.000 0.280 511 L C -1.818 175.159 176.870 0.177 0.000 1.004 511 L CA -0.771 54.238 54.840 0.281 0.000 0.820 511 L CB 1.607 43.914 42.059 0.412 0.000 1.247 511 L HN 0.480 nan 8.230 nan 0.000 0.416 512 V N 5.420 125.594 119.914 0.434 0.000 2.459 512 V HA 0.872 4.991 4.120 -0.002 0.000 0.295 512 V C -0.410 175.921 176.094 0.394 0.000 1.029 512 V CA 0.445 63.048 62.300 0.504 0.000 0.874 512 V CB 1.801 34.105 31.823 0.800 0.000 0.985 512 V HN 1.050 nan 8.190 nan 0.000 0.438 513 T N 2.368 117.140 114.554 0.363 0.000 2.769 513 T HA 0.307 4.656 4.350 -0.002 0.000 0.306 513 T C 0.818 175.631 174.700 0.188 0.000 1.400 513 T CA 0.231 62.476 62.100 0.242 0.000 1.007 513 T CB 1.633 70.637 68.868 0.226 0.000 1.392 513 T HN 0.995 nan 8.240 nan 0.000 0.500 514 S N 0.844 116.588 115.700 0.073 0.000 2.527 514 S HA 0.376 4.845 4.470 -0.002 0.000 0.222 514 S C 1.113 175.800 174.600 0.145 0.000 0.985 514 S CA 0.303 58.525 58.200 0.038 0.000 0.921 514 S CB -0.386 62.746 63.200 -0.114 0.000 0.772 514 S HN 1.103 nan 8.310 nan 0.000 0.529 515 A N 2.782 125.630 122.820 0.047 0.000 2.491 515 A HA 0.357 4.676 4.320 -0.002 0.000 0.261 515 A C 0.515 178.216 177.584 0.195 0.000 1.101 515 A CA -0.471 51.502 52.037 -0.108 0.000 0.772 515 A CB -0.080 18.438 19.000 -0.804 0.000 1.043 515 A HN 0.460 nan 8.150 nan 0.000 0.501 516 N N 0.638 119.408 118.700 0.117 0.000 2.374 516 N HA 0.210 4.949 4.740 -0.002 0.000 0.284 516 N C -0.459 175.190 175.510 0.232 0.000 1.280 516 N CA -0.432 52.748 53.050 0.216 0.000 0.963 516 N CB 0.447 38.964 38.487 0.050 0.000 1.141 516 N HN 0.549 nan 8.380 nan 0.000 0.565 517 L N 1.215 122.389 121.223 -0.082 0.000 2.389 517 L HA 0.208 4.547 4.340 -0.002 0.000 0.265 517 L C -0.459 176.263 176.870 -0.248 0.000 1.167 517 L CA 0.167 54.841 54.840 -0.277 0.000 1.045 517 L CB -0.892 40.491 42.059 -1.126 0.000 1.351 517 L HN 0.524 nan 8.230 nan 0.000 0.419 518 S N 1.039 116.679 115.700 -0.101 0.000 2.556 518 S HA 0.461 4.930 4.470 -0.002 0.000 0.271 518 S C 0.543 174.935 174.600 -0.347 0.000 1.135 518 S CA -0.950 57.085 58.200 -0.276 0.000 0.858 518 S CB 1.569 64.646 63.200 -0.206 0.000 1.114 518 S HN 0.402 nan 8.310 nan 0.000 0.468 519 K N 0.966 120.961 120.400 -0.676 0.000 2.211 519 K HA 0.046 4.365 4.320 -0.002 0.000 0.203 519 K C 2.233 178.718 176.600 -0.191 0.000 1.050 519 K CA 1.353 57.273 56.287 -0.613 0.000 0.945 519 K CB -0.498 31.532 32.500 -0.785 0.000 0.732 519 K HN 0.720 nan 8.250 nan 0.000 0.451 520 A N 1.256 123.965 122.820 -0.186 0.000 1.940 520 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 520 A C 2.302 179.833 177.584 -0.090 0.000 1.176 520 A CA 1.999 53.971 52.037 -0.109 0.000 0.631 520 A CB -0.593 18.345 19.000 -0.102 0.000 0.814 520 A HN 0.335 nan 8.150 nan 0.000 0.446 521 A N -2.390 120.360 122.820 -0.117 0.000 1.911 521 A HA 0.066 4.385 4.320 -0.002 0.000 0.212 521 A C 1.888 179.356 177.584 -0.193 0.000 1.189 521 A CA 0.934 52.847 52.037 -0.206 0.000 0.639 521 A CB -0.570 18.243 19.000 -0.312 0.000 0.839 521 A HN 0.706 nan 8.150 nan 0.000 0.449 522 W N -0.867 120.516 121.300 0.140 0.000 2.872 522 W HA 0.404 5.063 4.660 -0.002 0.000 0.266 522 W C 1.024 177.804 176.519 0.436 0.000 1.276 522 W CA 1.044 58.594 57.345 0.343 0.000 1.471 522 W CB 0.441 30.220 29.460 0.532 0.000 1.071 522 W HN 0.612 nan 8.180 nan 0.000 0.619 523 G N 0.704 109.818 108.800 0.524 0.000 2.911 523 G HA2 0.308 4.267 3.960 -0.002 0.000 0.686 523 G HA3 0.308 4.267 3.960 -0.002 0.000 0.686 523 G C -1.208 174.050 174.900 0.596 0.000 1.136 523 G CA -0.785 44.571 45.100 0.427 0.000 0.764 523 G HN 0.472 nan 8.290 nan 0.000 0.626 524 A N 1.982 125.013 122.820 0.351 0.000 2.386 524 A HA 0.873 5.192 4.320 -0.002 0.000 0.311 524 A C 0.023 177.763 177.584 0.260 0.000 1.068 524 A CA -0.702 51.572 52.037 0.394 0.000 0.743 524 A CB 1.394 20.463 19.000 0.115 0.000 1.258 524 A HN 1.372 nan 8.150 nan 0.000 0.429 525 L N 1.947 123.349 121.223 0.298 0.000 2.360 525 L HA 0.331 4.670 4.340 -0.002 0.000 0.276 525 L C 0.421 177.353 176.870 0.103 0.000 1.121 525 L CA 0.218 55.155 54.840 0.162 0.000 0.845 525 L CB 0.796 42.972 42.059 0.196 0.000 1.143 525 L HN 0.796 nan 8.230 nan 0.000 0.452 526 E N 2.778 123.006 120.200 0.048 0.000 2.281 526 E HA 0.337 4.686 4.350 -0.002 0.000 0.262 526 E C -0.828 175.782 176.600 0.017 0.000 0.933 526 E CA -1.047 55.369 56.400 0.027 0.000 0.809 526 E CB 1.521 31.222 29.700 0.002 0.000 1.242 526 E HN 0.277 nan 8.360 nan 0.000 0.418 527 K N 2.113 122.521 120.400 0.013 0.000 4.007 527 K HA -0.255 4.064 4.320 -0.002 0.000 0.279 527 K C -0.743 175.867 176.600 0.017 0.000 0.919 527 K CA 0.332 56.624 56.287 0.009 0.000 0.800 527 K CB -1.246 31.254 32.500 -0.001 0.000 1.572 527 K HN 0.669 nan 8.250 nan 0.000 0.443 528 N N -0.301 118.414 118.700 0.025 0.000 2.716 528 N HA -0.216 4.523 4.740 -0.002 0.000 0.250 528 N C 0.636 176.170 175.510 0.040 0.000 1.033 528 N CA 2.013 55.082 53.050 0.030 0.000 0.727 528 N CB -1.062 37.439 38.487 0.022 0.000 0.950 528 N HN 0.940 nan 8.380 nan 0.000 0.541 529 G N -2.158 106.673 108.800 0.052 0.000 2.160 529 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.251 529 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.251 529 G C 0.783 175.711 174.900 0.046 0.000 1.008 529 G CA 1.332 46.474 45.100 0.070 0.000 0.724 529 G HN 1.003 nan 8.290 nan 0.000 0.514 530 T N -3.803 110.763 114.554 0.019 0.000 3.023 530 T HA 0.494 4.843 4.350 -0.002 0.000 0.253 530 T C 0.615 175.299 174.700 -0.026 0.000 1.038 530 T CA 0.781 62.882 62.100 0.003 0.000 0.962 530 T CB 0.752 69.625 68.868 0.009 0.000 1.018 530 T HN 0.444 nan 8.240 nan 0.000 0.521 531 Q N 0.714 120.493 119.800 -0.035 0.000 2.321 531 Q HA 0.607 4.946 4.340 -0.002 0.000 0.270 531 Q C -2.007 173.955 176.000 -0.063 0.000 1.032 531 Q CA -0.946 54.829 55.803 -0.046 0.000 0.784 531 Q CB 2.092 30.808 28.738 -0.036 0.000 1.264 531 Q HN 0.262 nan 8.270 nan 0.000 0.448 532 L N 4.242 125.422 121.223 -0.070 0.000 2.255 532 L HA 0.423 4.762 4.340 -0.002 0.000 0.289 532 L C -1.061 175.845 176.870 0.061 0.000 1.046 532 L CA 0.097 54.913 54.840 -0.041 0.000 0.816 532 L CB 1.130 43.106 42.059 -0.138 0.000 1.197 532 L HN 0.668 nan 8.230 nan 0.000 0.427 533 M N 6.708 126.334 119.600 0.044 0.000 2.113 533 M HA 0.426 4.905 4.480 -0.002 0.000 0.352 533 M C -1.229 175.104 176.300 0.055 0.000 1.170 533 M CA -0.212 55.090 55.300 0.003 0.000 1.053 533 M CB 0.688 33.272 32.600 -0.027 0.000 1.601 533 M HN 0.534 nan 8.290 nan 0.000 0.459 534 I N 4.785 125.383 120.570 0.045 0.000 2.569 534 I HA 0.370 4.539 4.170 -0.002 0.000 0.296 534 I C 0.863 176.945 176.117 -0.058 0.000 1.028 534 I CA -0.487 60.840 61.300 0.044 0.000 1.082 534 I CB 2.218 40.293 38.000 0.126 0.000 1.264 534 I HN 0.714 nan 8.210 nan 0.000 0.429 535 R N 1.679 122.138 120.500 -0.068 0.000 2.254 535 R HA 0.277 4.616 4.340 -0.002 0.000 0.193 535 R C -0.080 176.148 176.300 -0.120 0.000 0.929 535 R CA 0.239 56.291 56.100 -0.080 0.000 1.038 535 R CB 0.587 30.871 30.300 -0.027 0.000 1.009 535 R HN 0.555 nan 8.270 nan 0.000 0.512 536 S N -0.685 114.924 115.700 -0.151 0.000 2.632 536 S HA 0.429 4.897 4.470 -0.002 0.000 0.289 536 S C -1.287 173.177 174.600 -0.227 0.000 1.115 536 S CA -0.741 57.382 58.200 -0.129 0.000 0.889 536 S CB 1.255 64.414 63.200 -0.069 0.000 1.116 536 S HN 0.022 nan 8.310 nan 0.000 0.486 537 Y N 1.554 121.792 120.300 -0.102 0.000 2.316 537 Y HA 0.501 5.050 4.550 -0.001 0.000 0.331 537 Y C 0.943 176.797 175.900 -0.077 0.000 1.083 537 Y CA -0.032 58.008 58.100 -0.100 0.000 1.206 537 Y CB 0.625 38.985 38.460 -0.167 0.000 1.195 537 Y HN 0.445 nan 8.280 nan 0.000 0.497 538 E N 2.575 122.829 120.200 0.090 0.000 2.413 538 E HA 0.605 4.954 4.350 -0.002 0.000 0.277 538 E C -1.843 174.711 176.600 -0.077 0.000 0.958 538 E CA -0.995 55.391 56.400 -0.024 0.000 0.779 538 E CB 3.207 32.821 29.700 -0.143 0.000 1.278 538 E HN 0.431 nan 8.360 nan 0.000 0.456 539 L N 0.091 121.237 121.223 -0.129 0.000 2.549 539 L HA 0.723 5.062 4.340 -0.002 0.000 0.259 539 L C -0.857 175.964 176.870 -0.082 0.000 0.934 539 L CA -0.011 54.711 54.840 -0.196 0.000 0.865 539 L CB 2.122 43.964 42.059 -0.362 0.000 1.352 539 L HN 0.652 nan 8.230 nan 0.000 0.410 540 G N 2.011 110.781 108.800 -0.051 0.000 2.695 540 G HA2 0.667 4.626 3.960 -0.002 0.000 0.290 540 G HA3 0.667 4.626 3.960 -0.002 0.000 0.290 540 G C -1.677 173.220 174.900 -0.004 0.000 1.410 540 G CA -0.142 44.983 45.100 0.041 0.000 0.844 540 G HN 1.002 nan 8.290 nan 0.000 0.478 541 V N -1.431 118.468 119.914 -0.027 0.000 2.555 541 V HA 0.839 4.958 4.120 -0.002 0.000 0.302 541 V C -0.730 175.190 176.094 -0.290 0.000 1.038 541 V CA -1.145 60.989 62.300 -0.277 0.000 0.887 541 V CB 1.373 32.769 31.823 -0.712 0.000 0.991 541 V HN 0.806 nan 8.190 nan 0.000 0.434 542 L N 5.282 126.356 121.223 -0.249 0.000 2.282 542 L HA 0.711 5.050 4.340 -0.002 0.000 0.288 542 L C -0.942 175.853 176.870 -0.125 0.000 1.033 542 L CA -0.193 54.600 54.840 -0.079 0.000 0.807 542 L CB 1.001 43.052 42.059 -0.012 0.000 1.209 542 L HN 0.632 nan 8.230 nan 0.000 0.423 543 F N 6.141 126.281 119.950 0.316 0.000 2.391 543 F HA 0.485 5.011 4.527 -0.002 0.000 0.359 543 F C -0.181 175.933 175.800 0.522 0.000 1.122 543 F CA -0.414 57.843 58.000 0.428 0.000 1.120 543 F CB 0.773 40.014 39.000 0.402 0.000 1.142 543 F HN 0.223 nan 8.300 nan 0.000 0.483 544 L N 6.016 127.604 121.223 0.609 0.000 2.313 544 L HA 0.361 4.700 4.340 -0.002 0.000 0.283 544 L C -1.651 175.434 176.870 0.358 0.000 1.013 544 L CA -1.881 53.191 54.840 0.387 0.000 0.816 544 L CB 2.147 44.348 42.059 0.238 0.000 1.236 544 L HN 0.312 nan 8.230 nan 0.000 0.419 545 P HA -0.214 nan 4.420 nan 0.000 0.217 545 P C 1.538 178.890 177.300 0.087 0.000 1.148 545 P CA 1.380 64.325 63.100 -0.258 0.000 0.834 545 P CB 0.239 31.586 31.700 -0.589 0.000 0.783 546 S N -0.698 115.056 115.700 0.090 0.000 2.399 546 S HA -0.115 4.354 4.470 -0.002 0.000 0.231 546 S C 2.043 176.742 174.600 0.165 0.000 1.022 546 S CA 1.109 59.379 58.200 0.117 0.000 0.983 546 S CB -1.357 61.913 63.200 0.117 0.000 0.803 546 S HN 0.137 nan 8.310 nan 0.000 0.480 547 A N 1.048 124.007 122.820 0.232 0.000 2.119 547 A HA 0.345 4.663 4.320 -0.002 0.000 0.217 547 A C 2.024 179.714 177.584 0.178 0.000 1.153 547 A CA 0.735 52.890 52.037 0.197 0.000 0.692 547 A CB -0.478 18.655 19.000 0.221 0.000 0.799 547 A HN 0.572 nan 8.150 nan 0.000 0.458 548 L N -1.847 119.518 121.223 0.236 0.000 2.693 548 L HA 0.248 4.587 4.340 -0.002 0.000 0.235 548 L C 1.477 178.438 176.870 0.153 0.000 1.127 548 L CA 0.514 55.478 54.840 0.208 0.000 0.914 548 L CB 0.156 42.412 42.059 0.328 0.000 1.193 548 L HN 0.535 nan 8.230 nan 0.000 0.502 549 G N 1.064 109.943 108.800 0.132 0.000 2.147 549 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.244 549 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.244 549 G C 0.040 174.992 174.900 0.087 0.000 1.005 549 G CA 0.168 45.324 45.100 0.093 0.000 0.713 549 G HN 0.237 nan 8.290 nan 0.000 0.515 550 L N -1.005 120.279 121.223 0.102 0.000 2.335 550 L HA 0.586 4.925 4.340 -0.002 0.000 0.268 550 L C 0.909 177.778 176.870 -0.001 0.000 1.016 550 L CA -1.023 53.859 54.840 0.070 0.000 0.805 550 L CB 0.791 42.926 42.059 0.128 0.000 1.311 550 L HN -0.062 nan 8.230 nan 0.000 0.456 551 D N -0.770 119.617 120.400 -0.021 0.000 2.388 551 D HA 0.068 4.707 4.640 -0.002 0.000 0.208 551 D C 0.114 176.346 176.300 -0.115 0.000 1.035 551 D CA 0.594 54.560 54.000 -0.056 0.000 0.875 551 D CB 1.031 41.816 40.800 -0.025 0.000 0.984 551 D HN 0.550 nan 8.370 nan 0.000 0.508 552 S N -0.624 114.993 115.700 -0.138 0.000 2.595 552 S HA 0.484 4.953 4.470 -0.002 0.000 0.270 552 S C -1.318 173.195 174.600 -0.145 0.000 1.145 552 S CA -0.946 57.162 58.200 -0.154 0.000 0.825 552 S CB 0.879 64.124 63.200 0.074 0.000 1.107 552 S HN -0.036 nan 8.310 nan 0.000 0.461 553 F N 1.378 121.415 119.950 0.145 0.000 2.443 553 F HA 0.572 5.097 4.527 -0.002 0.000 0.335 553 F C 0.592 176.446 175.800 0.090 0.000 1.104 553 F CA -1.013 57.072 58.000 0.142 0.000 1.013 553 F CB 1.691 40.773 39.000 0.137 0.000 1.136 553 F HN 0.699 nan 8.300 nan 0.000 0.470 554 K N 2.119 122.688 120.400 0.282 0.000 2.350 554 K HA 0.304 4.623 4.320 -0.002 0.000 0.279 554 K C -0.830 175.844 176.600 0.123 0.000 1.027 554 K CA -0.362 56.014 56.287 0.150 0.000 0.969 554 K CB 0.824 33.389 32.500 0.109 0.000 0.954 554 K HN 0.488 nan 8.250 nan 0.000 0.474 555 V N 5.259 125.211 119.914 0.062 0.000 2.508 555 V HA 0.036 4.155 4.120 -0.002 0.000 0.281 555 V C 0.435 176.523 176.094 -0.010 0.000 1.041 555 V CA -0.251 62.064 62.300 0.026 0.000 1.016 555 V CB 0.913 32.742 31.823 0.009 0.000 0.984 555 V HN 0.743 nan 8.190 nan 0.000 0.478 556 K N 4.441 124.809 120.400 -0.054 0.000 2.363 556 K HA 0.085 4.404 4.320 -0.002 0.000 0.289 556 K C 1.140 177.704 176.600 -0.059 0.000 1.063 556 K CA 0.013 56.249 56.287 -0.085 0.000 0.967 556 K CB 0.361 32.751 32.500 -0.183 0.000 0.987 556 K HN 0.724 nan 8.250 nan 0.000 0.473 557 Q N 2.260 122.037 119.800 -0.039 0.000 2.167 557 Q HA -0.123 4.216 4.340 -0.002 0.000 0.202 557 Q C -0.077 175.915 176.000 -0.012 0.000 0.970 557 Q CA 1.551 57.338 55.803 -0.026 0.000 0.855 557 Q CB 0.210 28.935 28.738 -0.022 0.000 0.911 557 Q HN 0.538 nan 8.270 nan 0.000 0.438 558 K N 0.187 120.583 120.400 -0.007 0.000 2.559 558 K HA 0.250 4.569 4.320 -0.002 0.000 0.249 558 K C -0.836 175.794 176.600 0.050 0.000 0.958 558 K CA -0.553 55.755 56.287 0.035 0.000 0.901 558 K CB 0.044 32.561 32.500 0.028 0.000 1.124 558 K HN 0.137 nan 8.250 nan 0.000 0.437 570 F N 5.971 125.718 119.950 -0.338 0.000 2.456 570 F HA 0.499 5.025 4.527 -0.001 0.000 0.358 570 F C -1.716 173.727 175.800 -0.596 0.000 1.095 570 F CA -1.971 55.521 58.000 -0.847 0.000 1.216 570 F CB 1.343 39.724 39.000 -1.032 0.000 1.125 570 F HN 0.376 nan 8.300 nan 0.000 0.549 571 P HA 0.023 nan 4.420 nan 0.000 0.244 571 P C -0.596 176.543 177.300 -0.268 0.000 1.769 571 P CA 0.107 62.781 63.100 -0.710 0.000 1.102 571 P CB 0.019 31.151 31.700 -0.946 0.000 1.937 572 V N 6.349 126.203 119.914 -0.099 0.000 2.434 572 V HA -0.002 4.117 4.120 -0.002 0.000 0.281 572 V C -0.652 175.469 176.094 0.045 0.000 1.005 572 V CA -0.455 61.800 62.300 -0.074 0.000 1.089 572 V CB 0.377 32.114 31.823 -0.144 0.000 0.978 572 V HN 0.384 nan 8.190 nan 0.000 0.474 573 P HA 0.026 nan 4.420 nan 0.000 0.241 573 P C -0.267 176.979 177.300 -0.091 0.000 1.191 573 P CA 0.723 63.817 63.100 -0.011 0.000 0.771 573 P CB 0.110 31.885 31.700 0.126 0.000 0.929 574 Y N -2.344 117.917 120.300 -0.065 0.000 2.633 574 Y HA 0.669 5.218 4.550 -0.002 0.000 0.339 574 Y C -0.115 175.638 175.900 -0.245 0.000 1.045 574 Y CA -1.916 55.986 58.100 -0.330 0.000 1.098 574 Y CB -0.028 38.078 38.460 -0.590 0.000 1.296 574 Y HN -0.375 nan 8.280 nan 0.000 0.494 575 D N 1.395 121.720 120.400 -0.125 0.000 2.341 575 D HA 0.419 5.058 4.640 -0.002 0.000 0.245 575 D C -0.633 175.578 176.300 -0.148 0.000 1.106 575 D CA 0.214 54.124 54.000 -0.149 0.000 0.905 575 D CB 1.391 42.079 40.800 -0.187 0.000 1.202 575 D HN 0.514 nan 8.370 nan 0.000 0.426 576 L N 1.971 123.069 121.223 -0.208 0.000 2.354 576 L HA 0.437 4.776 4.340 -0.002 0.000 0.264 576 L C -2.035 174.595 176.870 -0.399 0.000 1.008 576 L CA -1.737 52.877 54.840 -0.376 0.000 0.819 576 L CB 1.930 43.797 42.059 -0.319 0.000 1.339 576 L HN 0.231 nan 8.230 nan 0.000 0.420 577 P HA 0.340 nan 4.420 nan 0.000 0.274 577 P C -2.722 174.183 177.300 -0.658 0.000 1.246 577 P CA -1.433 60.935 63.100 -1.219 0.000 0.795 577 P CB -0.220 30.696 31.700 -1.306 0.000 1.006 578 P HA 0.122 nan 4.420 nan 0.000 0.267 578 P C -0.291 177.014 177.300 0.007 0.000 1.200 578 P CA 0.243 63.175 63.100 -0.280 0.000 0.772 578 P CB 0.370 31.847 31.700 -0.372 0.000 0.855 579 E N 2.628 122.907 120.200 0.131 0.000 2.134 579 E HA 0.249 4.598 4.350 -0.002 0.000 0.278 579 E C -0.634 176.150 176.600 0.306 0.000 0.959 579 E CA -0.986 55.533 56.400 0.198 0.000 0.783 579 E CB 0.501 30.247 29.700 0.077 0.000 1.095 579 E HN 0.213 nan 8.360 nan 0.000 0.399 580 L N 5.253 126.621 121.223 0.242 0.000 2.506 580 L HA -0.007 4.332 4.340 -0.002 0.000 0.281 580 L C -0.647 176.307 176.870 0.139 0.000 1.228 580 L CA 0.277 55.088 54.840 -0.047 0.000 0.850 580 L CB 0.002 42.037 42.059 -0.040 0.000 1.110 580 L HN 0.518 nan 8.230 nan 0.000 0.496 581 Y N 3.444 123.715 120.300 -0.048 0.000 2.811 581 Y HA 0.170 4.719 4.550 -0.002 0.000 0.334 581 Y C 1.202 177.115 175.900 0.020 0.000 1.247 581 Y CA 0.180 58.299 58.100 0.031 0.000 1.526 581 Y CB -0.317 38.189 38.460 0.077 0.000 1.284 581 Y HN 0.759 nan 8.280 nan 0.000 0.586 582 G N 1.489 110.371 108.800 0.136 0.000 2.716 582 G HA2 0.199 4.158 3.960 -0.002 0.000 0.251 582 G HA3 0.199 4.158 3.960 -0.002 0.000 0.251 582 G C 0.957 175.908 174.900 0.084 0.000 1.224 582 G CA 0.067 45.214 45.100 0.078 0.000 0.891 582 G HN 0.723 nan 8.290 nan 0.000 0.561 583 S N -0.767 114.969 115.700 0.059 0.000 2.402 583 S HA -0.126 4.343 4.470 -0.002 0.000 0.229 583 S C 1.809 176.440 174.600 0.052 0.000 1.021 583 S CA 1.552 59.787 58.200 0.059 0.000 0.974 583 S CB -0.186 63.040 63.200 0.043 0.000 0.800 583 S HN 0.762 nan 8.310 nan 0.000 0.484 584 K N 0.703 121.123 120.400 0.033 0.000 2.404 584 K HA 0.176 4.495 4.320 -0.002 0.000 0.194 584 K C -0.632 175.970 176.600 0.003 0.000 1.023 584 K CA -0.092 56.209 56.287 0.024 0.000 1.094 584 K CB -0.088 32.423 32.500 0.019 0.000 0.841 584 K HN 0.197 nan 8.250 nan 0.000 0.523 585 D N 2.276 122.661 120.400 -0.026 0.000 2.341 585 D HA 0.187 4.826 4.640 -0.002 0.000 0.245 585 D C -0.353 175.883 176.300 -0.108 0.000 1.106 585 D CA 0.026 53.935 54.000 -0.151 0.000 0.905 585 D CB 1.180 41.758 40.800 -0.371 0.000 1.202 585 D HN 0.135 nan 8.370 nan 0.000 0.426 586 R N 1.411 121.830 120.500 -0.134 0.000 2.807 586 R HA 0.438 4.777 4.340 -0.002 0.000 0.276 586 R C -2.442 173.890 176.300 0.054 0.000 0.979 586 R CA -1.748 54.363 56.100 0.017 0.000 0.928 586 R CB 2.083 32.423 30.300 0.067 0.000 1.191 586 R HN 0.229 nan 8.270 nan 0.000 0.471 587 P HA -0.098 nan 4.420 nan 0.000 0.271 587 P C -0.516 177.089 177.300 0.507 0.000 1.216 587 P CA -0.226 63.258 63.100 0.640 0.000 0.776 587 P CB 0.615 32.669 31.700 0.590 0.000 0.881 588 W N 5.637 127.197 121.300 0.433 0.000 2.347 588 W HA 0.128 4.787 4.660 -0.001 0.000 0.333 588 W C -1.437 175.365 176.519 0.472 0.000 1.383 588 W CA 0.289 57.803 57.345 0.281 0.000 1.283 588 W CB 0.053 29.571 29.460 0.097 0.000 1.253 588 W HN 0.268 nan 8.180 nan 0.000 0.563 589 I N 9.407 129.661 120.570 -0.527 0.000 2.418 589 I HA 0.044 4.213 4.170 -0.002 0.000 0.287 589 I C 1.074 176.780 176.117 -0.686 0.000 1.008 589 I CA -0.794 60.253 61.300 -0.421 0.000 1.104 589 I CB 1.272 39.089 38.000 -0.305 0.000 1.264 589 I HN 0.682 nan 8.210 nan 0.000 0.438 590 W N 7.162 128.286 121.300 -0.294 0.000 2.402 590 W HA -0.122 4.537 4.660 -0.002 0.000 0.286 590 W C 0.593 177.299 176.519 0.312 0.000 1.221 590 W CA 1.281 58.721 57.345 0.159 0.000 1.257 590 W CB -0.369 29.414 29.460 0.538 0.000 1.120 590 W HN 0.646 nan 8.180 nan 0.000 0.551 591 N N 1.730 119.918 118.700 -0.853 0.000 2.321 591 N HA 0.126 4.865 4.740 -0.002 0.000 0.242 591 N C 0.021 175.183 175.510 -0.580 0.000 1.141 591 N CA -0.035 52.346 53.050 -1.117 0.000 0.864 591 N CB -0.966 36.448 38.487 -1.788 0.000 1.100 591 N HN 0.480 nan 8.380 nan 0.000 0.510 592 I N -3.895 116.412 120.570 -0.438 0.000 2.846 592 I HA 0.739 4.908 4.170 -0.002 0.000 0.307 592 I C -2.829 172.975 176.117 -0.521 0.000 1.053 592 I CA -2.742 58.279 61.300 -0.465 0.000 1.050 592 I CB 2.530 40.229 38.000 -0.501 0.000 1.239 592 I HN -0.294 nan 8.210 nan 0.000 0.439 593 P HA 0.295 nan 4.420 nan 0.000 0.281 593 P C -1.803 175.115 177.300 -0.636 0.000 1.249 593 P CA -0.025 62.843 63.100 -0.387 0.000 0.810 593 P CB 0.409 31.964 31.700 -0.242 0.000 1.008 594 Y N 0.574 120.853 120.300 -0.035 0.000 2.349 594 Y HA 0.313 4.861 4.550 -0.002 0.000 0.324 594 Y C 0.922 176.782 175.900 -0.067 0.000 1.005 594 Y CA -0.602 57.446 58.100 -0.087 0.000 1.240 594 Y CB 1.697 40.025 38.460 -0.220 0.000 1.117 594 Y HN 0.162 nan 8.280 nan 0.000 0.463 595 V N -1.899 118.075 119.914 0.100 0.000 3.382 595 V HA 0.342 4.461 4.120 -0.002 0.000 0.296 595 V C 1.236 177.397 176.094 0.112 0.000 1.529 595 V CA 0.603 62.960 62.300 0.095 0.000 1.048 595 V CB 0.052 31.897 31.823 0.037 0.000 0.878 595 V HN 0.502 nan 8.190 nan 0.000 0.442 596 K N 1.258 121.738 120.400 0.132 0.000 2.137 596 K HA 0.743 5.062 4.320 -0.002 0.000 0.202 596 K C 1.057 177.738 176.600 0.134 0.000 1.052 596 K CA 1.202 57.556 56.287 0.113 0.000 0.961 596 K CB -0.150 32.411 32.500 0.102 0.000 0.741 596 K HN 1.378 nan 8.250 nan 0.000 0.452 597 A N 1.282 124.219 122.820 0.195 0.000 2.393 597 A HA 0.672 4.991 4.320 -0.002 0.000 0.306 597 A C -3.059 174.702 177.584 0.295 0.000 1.050 597 A CA -1.827 50.325 52.037 0.193 0.000 0.724 597 A CB 1.752 20.843 19.000 0.151 0.000 1.248 597 A HN 0.140 nan 8.150 nan 0.000 0.424 598 P HA 0.327 nan 4.420 nan 0.000 0.276 598 P C -1.012 176.352 177.300 0.107 0.000 1.244 598 P CA -0.019 63.231 63.100 0.251 0.000 0.801 598 P CB 0.975 32.764 31.700 0.149 0.000 1.006 599 D N -0.658 119.746 120.400 0.005 0.000 2.507 599 D HA 0.087 4.726 4.640 -0.002 0.000 0.280 599 D C 1.070 177.248 176.300 -0.203 0.000 1.219 599 D CA -0.310 53.481 54.000 -0.349 0.000 1.085 599 D CB -1.097 39.266 40.800 -0.728 0.000 1.134 599 D HN 0.185 nan 8.370 nan 0.000 0.583 600 T N -1.003 113.367 114.554 -0.306 0.000 2.760 600 T HA -0.184 4.165 4.350 -0.002 0.000 0.269 600 T C 0.935 175.380 174.700 -0.426 0.000 1.047 600 T CA 1.412 63.281 62.100 -0.385 0.000 1.139 600 T CB -0.428 68.117 68.868 -0.538 0.000 0.855 600 T HN 0.413 nan 8.240 nan 0.000 0.471 601 H N -0.596 118.462 119.070 -0.020 0.000 2.505 601 H HA 0.389 4.943 4.556 -0.002 0.000 0.289 601 H C 1.785 177.142 175.328 0.049 0.000 1.052 601 H CA 0.375 56.436 56.048 0.022 0.000 1.156 601 H CB 0.068 29.855 29.762 0.041 0.000 1.507 601 H HN 0.489 nan 8.280 nan 0.000 0.548 602 G N 1.545 110.405 108.800 0.101 0.000 2.153 602 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.252 602 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.252 602 G C 0.050 175.047 174.900 0.162 0.000 0.994 602 G CA 0.015 45.181 45.100 0.111 0.000 0.698 602 G HN 0.300 nan 8.290 nan 0.000 0.521 603 N N -0.292 118.542 118.700 0.223 0.000 2.489 603 N HA 0.744 5.483 4.740 -0.002 0.000 0.284 603 N C 0.629 176.385 175.510 0.411 0.000 1.158 603 N CA -0.362 52.859 53.050 0.284 0.000 0.965 603 N CB 0.824 39.500 38.487 0.315 0.000 1.195 603 N HN 0.061 nan 8.380 nan 0.000 0.506 604 M N -0.100 119.710 119.600 0.351 0.000 2.679 604 M HA 0.383 4.862 4.480 -0.002 0.000 0.287 604 M C -0.311 176.191 176.300 0.336 0.000 1.202 604 M CA -0.594 54.908 55.300 0.337 0.000 0.911 604 M CB 1.011 33.720 32.600 0.182 0.000 1.556 604 M HN 0.485 nan 8.290 nan 0.000 0.511 605 W N 1.585 122.811 121.300 -0.123 0.000 2.499 605 W HA 0.628 5.287 4.660 -0.002 0.000 0.320 605 W C -2.201 174.299 176.519 -0.032 0.000 1.010 605 W CA -0.531 56.785 57.345 -0.048 0.000 1.267 605 W CB 1.224 30.596 29.460 -0.147 0.000 1.316 605 W HN 0.249 nan 8.180 nan 0.000 0.431 606 V N 8.118 127.844 119.914 -0.313 0.000 2.380 606 V HA 0.209 4.328 4.120 -0.002 0.000 0.272 606 V C -1.807 174.020 176.094 -0.446 0.000 1.011 606 V CA -1.314 60.800 62.300 -0.311 0.000 0.826 606 V CB 1.242 32.968 31.823 -0.161 0.000 1.040 606 V HN 0.375 nan 8.190 nan 0.000 0.441 607 P HA 0.629 nan 4.420 nan 0.000 0.281 607 P C -0.213 176.964 177.300 -0.206 0.000 1.252 607 P CA 0.320 63.184 63.100 -0.392 0.000 0.778 607 P CB 1.624 33.164 31.700 -0.266 0.000 0.895 608 S N 0.000 115.630 115.700 -0.116 0.000 2.498 608 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 608 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 608 S CB 0.000 63.144 63.200 -0.094 0.000 0.593 608 S HN 0.000 nan 8.310 nan 0.000 0.517