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 1g1l_1_C DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPMIYYPLS TLMLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIMGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.603 176.600 0.006 0.000 0.988 2 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 2 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 3 R N 3.536 124.053 120.500 0.029 0.000 2.294 3 R HA 0.450 4.790 4.340 -0.000 0.000 0.319 3 R C -0.614 175.703 176.300 0.030 0.000 0.984 3 R CA -0.635 55.497 56.100 0.052 0.000 0.861 3 R CB 0.813 31.181 30.300 0.114 0.000 1.104 3 R HN 0.555 nan 8.270 nan 0.000 0.451 4 K N 1.504 121.913 120.400 0.016 0.000 2.098 4 K HA 0.433 4.753 4.320 -0.000 0.000 0.258 4 K C -0.052 176.641 176.600 0.154 0.000 0.973 4 K CA -0.736 55.569 56.287 0.030 0.000 0.898 4 K CB 1.894 34.289 32.500 -0.174 0.000 1.057 4 K HN 0.667 nan 8.250 nan 0.000 0.447 5 G N 1.405 110.339 108.800 0.223 0.000 2.453 5 G HA2 0.685 4.645 3.960 -0.000 0.000 0.323 5 G HA3 0.685 4.645 3.960 -0.000 0.000 0.323 5 G C -0.793 174.185 174.900 0.130 0.000 1.198 5 G CA -0.723 44.461 45.100 0.140 0.000 0.959 5 G HN 0.468 nan 8.290 nan 0.000 0.482 6 I N 1.149 121.734 120.570 0.025 0.000 2.499 6 I HA 0.350 4.520 4.170 -0.000 0.000 0.288 6 I C -0.693 175.377 176.117 -0.079 0.000 1.048 6 I CA -0.639 60.603 61.300 -0.098 0.000 1.062 6 I CB 2.375 40.292 38.000 -0.138 0.000 1.238 6 I HN 0.193 nan 8.210 nan 0.000 0.426 7 I N 6.377 126.872 120.570 -0.126 0.000 2.339 7 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 7 I C -0.594 175.458 176.117 -0.108 0.000 0.994 7 I CA -0.733 60.516 61.300 -0.085 0.000 1.191 7 I CB 1.721 39.660 38.000 -0.102 0.000 1.343 7 I HN 0.326 nan 8.210 nan 0.000 0.458 8 L N 7.357 128.556 121.223 -0.040 0.000 2.282 8 L HA 0.483 4.823 4.340 -0.000 0.000 0.287 8 L C 0.557 177.426 176.870 -0.001 0.000 1.075 8 L CA 0.306 55.127 54.840 -0.032 0.000 0.839 8 L CB 0.811 42.873 42.059 0.004 0.000 1.219 8 L HN 0.714 nan 8.230 nan 0.000 0.434 9 A N 3.830 126.628 122.820 -0.037 0.000 2.749 9 A HA 0.703 5.023 4.320 -0.000 0.000 0.299 9 A C 0.647 178.298 177.584 0.111 0.000 1.105 9 A CA 0.181 52.216 52.037 -0.003 0.000 0.987 9 A CB -0.323 18.539 19.000 -0.230 0.000 1.180 9 A HN 0.741 nan 8.150 nan 0.000 0.528 10 G N -0.543 108.309 108.800 0.086 0.000 3.075 10 G HA2 0.677 4.637 3.960 -0.000 0.000 0.156 10 G HA3 0.677 4.637 3.960 -0.000 0.000 0.156 10 G C 0.586 175.537 174.900 0.085 0.000 1.403 10 G CA -0.225 44.937 45.100 0.104 0.000 1.033 10 G HN 1.745 nan 8.290 nan 0.000 0.589 11 G N -1.672 107.164 108.800 0.060 0.000 2.650 11 G HA2 0.335 4.295 3.960 -0.000 0.000 0.686 11 G HA3 0.335 4.295 3.960 -0.000 0.000 0.686 11 G C 0.023 174.936 174.900 0.022 0.000 1.205 11 G CA 0.337 45.460 45.100 0.039 0.000 0.781 11 G HN 1.645 nan 8.290 nan 0.000 0.648 12 S N -0.365 115.334 115.700 -0.000 0.000 2.562 12 S HA 0.543 5.013 4.470 -0.000 0.000 0.281 12 S C 1.562 176.113 174.600 -0.082 0.000 1.333 12 S CA 1.123 59.306 58.200 -0.028 0.000 1.052 12 S CB 0.963 64.144 63.200 -0.032 0.000 0.884 12 S HN 2.176 nan 8.310 nan 0.000 0.506 13 G N 2.451 111.161 108.800 -0.149 0.000 3.324 13 G HA2 0.122 4.082 3.960 -0.000 0.000 0.251 13 G HA3 0.122 4.082 3.960 -0.000 0.000 0.251 13 G C 0.986 175.424 174.900 -0.770 0.000 1.072 13 G CA 0.198 45.093 45.100 -0.342 0.000 0.787 13 G HN 0.739 nan 8.290 nan 0.000 0.537 14 T N 0.764 115.058 114.554 -0.434 0.000 2.699 14 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 14 T C 2.307 176.865 174.700 -0.236 0.000 1.036 14 T CA 1.492 63.423 62.100 -0.283 0.000 1.147 14 T CB -0.076 68.753 68.868 -0.065 0.000 0.862 14 T HN 0.433 nan 8.240 nan 0.000 0.446 15 R N 0.915 121.293 120.500 -0.204 0.000 2.097 15 R HA -0.041 4.299 4.340 -0.000 0.000 0.236 15 R C 2.035 178.232 176.300 -0.171 0.000 1.135 15 R CA 1.534 57.541 56.100 -0.156 0.000 0.934 15 R CB -0.513 29.692 30.300 -0.158 0.000 0.846 15 R HN 0.360 nan 8.270 nan 0.000 0.431 16 L N 0.548 121.632 121.223 -0.232 0.000 2.599 16 L HA 0.080 4.420 4.340 -0.000 0.000 0.230 16 L C 0.336 177.279 176.870 0.123 0.000 1.141 16 L CA -0.217 54.528 54.840 -0.157 0.000 0.877 16 L CB -0.339 41.633 42.059 -0.144 0.000 1.009 16 L HN 0.317 nan 8.230 nan 0.000 0.447 17 H N 0.476 119.591 119.070 0.074 0.000 2.790 17 H HA 0.027 4.583 4.556 -0.000 0.000 0.358 17 H C -1.317 174.076 175.328 0.108 0.000 1.103 17 H CA -1.465 54.630 56.048 0.078 0.000 1.426 17 H CB 0.704 30.491 29.762 0.041 0.000 1.424 17 H HN -0.053 nan 8.280 nan 0.000 0.599 18 P HA 0.115 nan 4.420 nan 0.000 0.261 18 P C 0.810 178.187 177.300 0.130 0.000 1.268 18 P CA 0.279 63.458 63.100 0.132 0.000 0.833 18 P CB 0.365 32.082 31.700 0.029 0.000 1.231 19 A N 0.936 123.857 122.820 0.169 0.000 1.883 19 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 19 A C 1.845 179.520 177.584 0.152 0.000 1.186 19 A CA 2.292 54.407 52.037 0.130 0.000 0.624 19 A CB -1.836 17.262 19.000 0.164 0.000 0.822 19 A HN 0.336 nan 8.150 nan 0.000 0.444 20 T N -1.985 112.714 114.554 0.242 0.000 3.366 20 T HA 0.435 4.785 4.350 -0.000 0.000 0.249 20 T C 1.009 175.919 174.700 0.349 0.000 1.028 20 T CA -0.004 62.232 62.100 0.226 0.000 0.938 20 T CB -0.119 68.829 68.868 0.133 0.000 1.046 20 T HN 0.277 nan 8.240 nan 0.000 0.587 21 L N -0.449 120.891 121.223 0.195 0.000 2.375 21 L HA 0.344 4.684 4.340 -0.000 0.000 0.215 21 L C 2.538 179.399 176.870 -0.015 0.000 1.108 21 L CA 0.732 55.527 54.840 -0.075 0.000 0.830 21 L CB -0.128 41.801 42.059 -0.216 0.000 0.959 21 L HN 0.512 nan 8.230 nan 0.000 0.457 22 A N -0.740 122.094 122.820 0.022 0.000 2.192 22 A HA 0.389 4.709 4.320 -0.000 0.000 0.208 22 A C 0.729 178.315 177.584 0.004 0.000 1.220 22 A CA 0.107 52.143 52.037 -0.001 0.000 0.900 22 A CB 0.516 19.509 19.000 -0.010 0.000 0.937 22 A HN 0.203 nan 8.150 nan 0.000 0.487 23 I N 0.021 120.607 120.570 0.026 0.000 2.607 23 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 23 I C -0.462 175.677 176.117 0.037 0.000 1.129 23 I CA -0.547 60.758 61.300 0.010 0.000 1.042 23 I CB 2.293 40.294 38.000 0.000 0.000 1.242 23 I HN -0.107 nan 8.210 nan 0.000 0.421 24 S N 3.683 119.394 115.700 0.019 0.000 2.593 24 S HA 0.089 4.559 4.470 -0.000 0.000 0.269 24 S C 1.270 175.901 174.600 0.051 0.000 1.334 24 S CA -0.498 57.728 58.200 0.043 0.000 1.015 24 S CB 1.152 64.380 63.200 0.047 0.000 0.912 24 S HN 0.717 nan 8.310 nan 0.000 0.541 25 K N 1.004 121.437 120.400 0.055 0.000 2.089 25 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 25 K C 1.485 178.145 176.600 0.100 0.000 1.048 25 K CA 1.738 58.059 56.287 0.057 0.000 0.926 25 K CB -0.140 32.380 32.500 0.033 0.000 0.714 25 K HN 0.486 nan 8.250 nan 0.000 0.448 26 Q N -0.086 119.814 119.800 0.166 0.000 2.472 26 Q HA 0.039 4.379 4.340 -0.000 0.000 0.208 26 Q C 1.255 177.427 176.000 0.287 0.000 0.958 26 Q CA 0.598 56.572 55.803 0.284 0.000 0.932 26 Q CB 0.310 29.323 28.738 0.458 0.000 1.007 26 Q HN 0.317 nan 8.270 nan 0.000 0.508 27 L N -0.821 120.472 121.223 0.116 0.000 2.664 27 L HA 0.217 4.557 4.340 -0.000 0.000 0.233 27 L C -0.092 176.795 176.870 0.029 0.000 1.113 27 L CA -0.189 54.669 54.840 0.030 0.000 0.896 27 L CB 0.411 42.386 42.059 -0.139 0.000 1.163 27 L HN 0.105 nan 8.230 nan 0.000 0.497 28 L N 1.889 123.141 121.223 0.049 0.000 2.453 28 L HA 0.134 4.474 4.340 -0.000 0.000 0.272 28 L C -1.979 174.919 176.870 0.047 0.000 1.182 28 L CA -1.740 53.123 54.840 0.038 0.000 0.858 28 L CB -0.001 42.086 42.059 0.046 0.000 1.120 28 L HN -0.185 nan 8.230 nan 0.000 0.474 29 P HA 0.041 nan 4.420 nan 0.000 0.271 29 P C -0.737 176.608 177.300 0.075 0.000 1.216 29 P CA -0.161 62.962 63.100 0.039 0.000 0.776 29 P CB 0.747 32.446 31.700 -0.002 0.000 0.881 30 V N 5.808 125.803 119.914 0.136 0.000 2.277 30 V HA 0.130 4.250 4.120 -0.000 0.000 0.269 30 V C 0.597 176.832 176.094 0.236 0.000 1.036 30 V CA 0.129 62.482 62.300 0.089 0.000 0.821 30 V CB -0.866 30.867 31.823 -0.149 0.000 1.052 30 V HN 0.685 nan 8.190 nan 0.000 0.462 31 Y N 4.519 124.842 120.300 0.039 0.000 2.765 31 Y HA -0.432 4.118 4.550 -0.000 0.000 0.475 31 Y C 1.353 177.282 175.900 0.048 0.000 1.123 31 Y CA 2.584 60.710 58.100 0.043 0.000 2.832 31 Y CB -0.904 37.585 38.460 0.048 0.000 1.104 31 Y HN 0.731 nan 8.280 nan 0.000 0.602 32 D N 0.877 121.192 120.400 -0.142 0.000 2.520 32 D HA 0.219 4.859 4.640 -0.000 0.000 0.223 32 D C -0.065 176.162 176.300 -0.122 0.000 1.186 32 D CA 0.530 54.341 54.000 -0.314 0.000 0.821 32 D CB 0.195 40.721 40.800 -0.456 0.000 1.072 32 D HN 0.704 nan 8.370 nan 0.000 0.518 33 K N -0.761 119.621 120.400 -0.030 0.000 2.555 33 K HA 0.577 4.897 4.320 -0.000 0.000 0.279 33 K C -3.434 173.075 176.600 -0.151 0.000 0.986 33 K CA -1.952 54.212 56.287 -0.205 0.000 0.880 33 K CB 1.546 33.912 32.500 -0.224 0.000 1.474 33 K HN -0.356 nan 8.250 nan 0.000 0.433 34 P HA -0.019 nan 4.420 nan 0.000 0.267 34 P C 0.576 177.968 177.300 0.153 0.000 1.200 34 P CA -0.325 62.694 63.100 -0.135 0.000 0.772 34 P CB 0.395 31.967 31.700 -0.214 0.000 0.855 35 M N 4.388 124.138 119.600 0.250 0.000 2.108 35 M HA -0.191 4.289 4.480 -0.000 0.000 0.257 35 M C 1.604 178.179 176.300 0.460 0.000 1.071 35 M CA 1.872 57.391 55.300 0.364 0.000 1.093 35 M CB -1.244 31.486 32.600 0.217 0.000 1.345 35 M HN 0.390 nan 8.290 nan 0.000 0.403 36 I N -0.667 120.149 120.570 0.410 0.000 2.700 36 I HA -0.297 3.873 4.170 -0.000 0.000 0.261 36 I C 1.283 177.664 176.117 0.441 0.000 1.219 36 I CA 1.007 62.546 61.300 0.399 0.000 1.463 36 I CB -0.217 38.024 38.000 0.402 0.000 1.092 36 I HN 0.292 nan 8.210 nan 0.000 0.452 37 Y N 0.066 120.483 120.300 0.194 0.000 2.274 37 Y HA -0.248 4.302 4.550 -0.000 0.000 0.290 37 Y C 2.084 177.972 175.900 -0.020 0.000 1.145 37 Y CA 1.202 59.326 58.100 0.040 0.000 1.203 37 Y CB -1.153 37.231 38.460 -0.127 0.000 0.984 37 Y HN 0.265 nan 8.280 nan 0.000 0.533 38 Y N 0.026 120.517 120.300 0.319 0.000 2.130 38 Y HA -0.121 4.429 4.550 -0.000 0.000 0.287 38 Y C 0.020 176.070 175.900 0.251 0.000 1.124 38 Y CA 1.338 59.595 58.100 0.261 0.000 1.118 38 Y CB -2.014 36.575 38.460 0.215 0.000 0.994 38 Y HN 0.032 nan 8.280 nan 0.000 0.497 39 P HA -0.160 nan 4.420 nan 0.000 0.218 39 P C 1.800 179.227 177.300 0.211 0.000 1.149 39 P CA 1.197 64.471 63.100 0.291 0.000 0.817 39 P CB -0.021 31.820 31.700 0.236 0.000 0.785 40 L N 1.345 122.679 121.223 0.185 0.000 2.042 40 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 40 L C 2.557 179.507 176.870 0.133 0.000 1.076 40 L CA 2.718 57.639 54.840 0.136 0.000 0.749 40 L CB -1.659 40.479 42.059 0.131 0.000 0.893 40 L HN 0.037 nan 8.230 nan 0.000 0.432 41 S N -2.431 113.349 115.700 0.133 0.000 2.382 41 S HA -0.194 4.276 4.470 -0.000 0.000 0.228 41 S C 1.884 176.584 174.600 0.167 0.000 1.027 41 S CA 1.477 59.747 58.200 0.116 0.000 0.991 41 S CB -1.233 62.029 63.200 0.104 0.000 0.823 41 S HN 0.563 nan 8.310 nan 0.000 0.469 42 T N 3.394 118.087 114.554 0.231 0.000 2.635 42 T HA -0.007 4.343 4.350 -0.000 0.000 0.267 42 T C 1.737 176.492 174.700 0.092 0.000 1.040 42 T CA 1.796 64.027 62.100 0.218 0.000 1.156 42 T CB -0.668 68.373 68.868 0.289 0.000 0.863 42 T HN 0.350 nan 8.240 nan 0.000 0.430 43 L N 0.114 121.395 121.223 0.097 0.000 2.042 43 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 43 L C 2.737 179.697 176.870 0.149 0.000 1.076 43 L CA 1.408 56.297 54.840 0.082 0.000 0.749 43 L CB -0.593 41.508 42.059 0.069 0.000 0.893 43 L HN 0.322 nan 8.230 nan 0.000 0.432 44 M N -0.618 119.095 119.600 0.188 0.000 2.159 44 M HA -0.216 4.264 4.480 -0.000 0.000 0.263 44 M C 2.170 178.568 176.300 0.164 0.000 1.063 44 M CA 1.697 57.177 55.300 0.301 0.000 1.110 44 M CB -0.258 32.490 32.600 0.246 0.000 1.374 44 M HN 0.235 nan 8.290 nan 0.000 0.411 45 L N -0.661 120.599 121.223 0.062 0.000 2.395 45 L HA -0.019 4.321 4.340 -0.000 0.000 0.218 45 L C 2.343 179.206 176.870 -0.011 0.000 1.130 45 L CA 0.262 55.090 54.840 -0.019 0.000 0.826 45 L CB -0.489 41.557 42.059 -0.021 0.000 0.941 45 L HN 0.228 nan 8.230 nan 0.000 0.451 46 A N -0.443 122.402 122.820 0.043 0.000 2.238 46 A HA 0.325 4.645 4.320 -0.000 0.000 0.208 46 A C 1.719 179.400 177.584 0.161 0.000 1.177 46 A CA 0.666 52.759 52.037 0.092 0.000 0.804 46 A CB -0.396 18.711 19.000 0.179 0.000 0.823 46 A HN 0.474 nan 8.150 nan 0.000 0.482 47 G N -0.858 108.082 108.800 0.233 0.000 2.141 47 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.242 47 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.242 47 G C 0.045 175.137 174.900 0.320 0.000 0.982 47 G CA 0.215 45.529 45.100 0.356 0.000 0.662 47 G HN 0.475 nan 8.290 nan 0.000 0.527 48 I N 0.213 120.936 120.570 0.255 0.000 2.352 48 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 48 I C 1.511 177.625 176.117 -0.005 0.000 1.036 48 I CA -0.519 60.845 61.300 0.106 0.000 1.336 48 I CB 1.165 39.224 38.000 0.097 0.000 1.407 48 I HN 0.073 nan 8.210 nan 0.000 0.497 49 R N 3.357 123.739 120.500 -0.198 0.000 2.344 49 R HA 0.151 4.491 4.340 -0.000 0.000 0.209 49 R C 0.259 176.469 176.300 -0.149 0.000 0.886 49 R CA -0.023 55.867 56.100 -0.351 0.000 1.040 49 R CB 0.540 30.437 30.300 -0.671 0.000 1.114 49 R HN 0.554 nan 8.270 nan 0.000 0.547 50 E N 1.839 122.003 120.200 -0.060 0.000 2.073 50 E HA 0.322 4.672 4.350 -0.000 0.000 0.269 50 E C -1.153 175.570 176.600 0.204 0.000 0.917 50 E CA -0.273 56.152 56.400 0.041 0.000 0.757 50 E CB 0.695 30.387 29.700 -0.013 0.000 1.111 50 E HN 0.061 nan 8.360 nan 0.000 0.410 51 I N 4.925 125.588 120.570 0.154 0.000 2.499 51 I HA 0.242 4.412 4.170 -0.000 0.000 0.288 51 I C -0.972 174.989 176.117 -0.259 0.000 1.048 51 I CA -1.059 60.266 61.300 0.042 0.000 1.062 51 I CB 1.809 39.792 38.000 -0.028 0.000 1.238 51 I HN 0.468 nan 8.210 nan 0.000 0.426 52 L N 8.007 128.868 121.223 -0.603 0.000 2.264 52 L HA 0.558 4.898 4.340 -0.000 0.000 0.289 52 L C -0.695 175.844 176.870 -0.551 0.000 1.044 52 L CA 0.099 54.389 54.840 -0.917 0.000 0.807 52 L CB 0.700 41.806 42.059 -1.589 0.000 1.192 52 L HN 0.394 nan 8.230 nan 0.000 0.425 53 I N 6.697 126.944 120.570 -0.538 0.000 2.312 53 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 53 I C -0.368 175.607 176.117 -0.237 0.000 1.008 53 I CA -0.307 60.760 61.300 -0.388 0.000 1.226 53 I CB 1.034 38.775 38.000 -0.431 0.000 1.371 53 I HN 0.498 nan 8.210 nan 0.000 0.468 54 I N 5.624 126.077 120.570 -0.195 0.000 2.321 54 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 54 I C 0.271 176.364 176.117 -0.040 0.000 0.998 54 I CA 0.184 61.423 61.300 -0.102 0.000 1.227 54 I CB 1.651 39.581 38.000 -0.118 0.000 1.368 54 I HN 0.553 nan 8.210 nan 0.000 0.466 55 S N 3.039 118.775 115.700 0.060 0.000 2.851 55 S HA 0.548 5.018 4.470 -0.000 0.000 0.313 55 S C -0.259 174.416 174.600 0.125 0.000 1.163 55 S CA -0.491 57.799 58.200 0.149 0.000 0.850 55 S CB 1.641 65.072 63.200 0.386 0.000 1.245 55 S HN 0.712 nan 8.310 nan 0.000 0.558 56 T N 0.850 115.488 114.554 0.141 0.000 2.813 56 T HA 0.335 4.685 4.350 -0.000 0.000 0.297 56 T C -2.077 172.672 174.700 0.081 0.000 1.036 56 T CA -0.921 61.233 62.100 0.091 0.000 1.044 56 T CB 0.161 69.078 68.868 0.080 0.000 0.993 56 T HN 0.301 nan 8.240 nan 0.000 0.535 57 P HA -0.127 nan 4.420 nan 0.000 0.216 57 P C 1.512 178.831 177.300 0.032 0.000 1.153 57 P CA 1.211 64.335 63.100 0.040 0.000 0.858 57 P CB 0.006 31.722 31.700 0.027 0.000 0.789 58 Q N -0.980 118.836 119.800 0.027 0.000 2.172 58 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 58 Q C 1.654 177.649 176.000 -0.008 0.000 0.964 58 Q CA 1.260 57.067 55.803 0.006 0.000 0.855 58 Q CB -0.843 27.897 28.738 0.004 0.000 0.918 58 Q HN 0.263 nan 8.270 nan 0.000 0.444 59 D N -0.889 119.522 120.400 0.019 0.000 2.323 59 D HA -0.022 4.618 4.640 -0.000 0.000 0.209 59 D C 1.286 177.623 176.300 0.060 0.000 0.973 59 D CA 0.699 54.686 54.000 -0.022 0.000 0.874 59 D CB 0.052 40.876 40.800 0.040 0.000 0.930 59 D HN 0.186 nan 8.370 nan 0.000 0.521 60 T N 1.223 115.850 114.554 0.121 0.000 2.708 60 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 60 T C -0.924 173.763 174.700 -0.021 0.000 1.037 60 T CA 1.042 63.229 62.100 0.145 0.000 1.146 60 T CB -0.952 67.979 68.868 0.104 0.000 0.865 60 T HN 0.199 nan 8.240 nan 0.000 0.435 61 P HA 0.030 nan 4.420 nan 0.000 0.223 61 P C 1.287 178.513 177.300 -0.125 0.000 1.151 61 P CA 0.935 63.963 63.100 -0.120 0.000 0.787 61 P CB -0.043 31.608 31.700 -0.082 0.000 0.788 62 R N -1.459 118.960 120.500 -0.135 0.000 2.075 62 R HA 0.041 4.380 4.340 -0.000 0.000 0.226 62 R C 2.243 178.442 176.300 -0.168 0.000 1.114 62 R CA 1.063 57.047 56.100 -0.194 0.000 0.972 62 R CB -0.889 29.236 30.300 -0.292 0.000 0.869 62 R HN 0.207 nan 8.270 nan 0.000 0.437 63 F N 1.633 121.566 119.950 -0.029 0.000 2.171 63 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 63 F C 2.642 178.396 175.800 -0.076 0.000 1.090 63 F CA 1.189 59.212 58.000 0.038 0.000 1.293 63 F CB -0.049 39.051 39.000 0.168 0.000 1.013 63 F HN 0.065 nan 8.300 nan 0.000 0.486 64 Q N -0.159 119.524 119.800 -0.196 0.000 2.119 64 Q HA -0.267 4.073 4.340 -0.000 0.000 0.201 64 Q C 2.208 178.117 176.000 -0.152 0.000 0.972 64 Q CA 1.503 57.045 55.803 -0.435 0.000 0.847 64 Q CB -0.328 28.039 28.738 -0.618 0.000 0.903 64 Q HN 0.529 nan 8.270 nan 0.000 0.433 65 Q N 0.596 120.333 119.800 -0.105 0.000 2.050 65 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 65 Q C 2.098 178.085 176.000 -0.023 0.000 0.980 65 Q CA 1.108 56.872 55.803 -0.064 0.000 0.840 65 Q CB -0.055 28.644 28.738 -0.064 0.000 0.898 65 Q HN 0.294 nan 8.270 nan 0.000 0.424 66 L N 0.158 121.394 121.223 0.022 0.000 2.017 66 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 66 L C 1.823 178.743 176.870 0.084 0.000 1.073 66 L CA 1.782 56.675 54.840 0.089 0.000 0.745 66 L CB -0.196 41.971 42.059 0.179 0.000 0.894 66 L HN 0.340 nan 8.230 nan 0.000 0.432 67 L N -1.937 119.339 121.223 0.088 0.000 2.537 67 L HA 0.403 4.743 4.340 -0.000 0.000 0.224 67 L C 1.466 178.262 176.870 -0.124 0.000 1.065 67 L CA 0.219 55.046 54.840 -0.021 0.000 0.860 67 L CB -0.606 41.559 42.059 0.178 0.000 1.086 67 L HN 0.440 nan 8.230 nan 0.000 0.482 68 G N 2.147 110.934 108.800 -0.021 0.000 2.575 68 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.267 68 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.267 68 G C 0.207 175.151 174.900 0.073 0.000 1.264 68 G CA 0.464 45.547 45.100 -0.028 0.000 0.935 68 G HN 0.505 nan 8.290 nan 0.000 0.568 69 D N 0.378 120.788 120.400 0.016 0.000 2.340 69 D HA 0.381 5.021 4.640 -0.000 0.000 0.220 69 D C 1.879 178.170 176.300 -0.016 0.000 1.039 69 D CA 1.346 55.373 54.000 0.046 0.000 0.866 69 D CB -0.263 40.556 40.800 0.032 0.000 0.913 69 D HN 2.196 nan 8.370 nan 0.000 0.523 70 G N 0.324 109.066 108.800 -0.096 0.000 2.225 70 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.254 70 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.254 70 G C 1.360 176.225 174.900 -0.057 0.000 0.988 70 G CA 1.009 46.045 45.100 -0.107 0.000 0.625 70 G HN 0.710 nan 8.290 nan 0.000 0.527 71 S N 0.801 116.472 115.700 -0.050 0.000 2.400 71 S HA -0.150 4.320 4.470 -0.000 0.000 0.232 71 S C 1.918 176.534 174.600 0.026 0.000 1.025 71 S CA 1.722 59.920 58.200 -0.003 0.000 0.993 71 S CB -0.353 62.844 63.200 -0.005 0.000 0.808 71 S HN 0.471 nan 8.310 nan 0.000 0.478 72 N N 0.420 119.090 118.700 -0.049 0.000 2.443 72 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 72 N C 0.105 175.789 175.510 0.290 0.000 1.037 72 N CA 0.969 54.032 53.050 0.022 0.000 0.896 72 N CB -0.315 38.091 38.487 -0.135 0.000 0.959 72 N HN 0.662 nan 8.380 nan 0.000 0.442 73 W N -0.365 120.987 121.300 0.086 0.000 2.818 73 W HA 0.469 5.129 4.660 -0.000 0.000 0.403 73 W C 1.027 177.646 176.519 0.166 0.000 0.991 73 W CA -0.537 56.880 57.345 0.122 0.000 1.925 73 W CB -0.800 28.721 29.460 0.102 0.000 1.166 73 W HN 0.014 nan 8.180 nan 0.000 0.605 74 G N 1.340 110.316 108.800 0.295 0.000 2.179 74 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 74 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 74 G C -0.056 174.849 174.900 0.007 0.000 1.010 74 G CA 0.353 45.556 45.100 0.171 0.000 0.736 74 G HN 0.209 nan 8.290 nan 0.000 0.513 75 L N -0.710 120.545 121.223 0.054 0.000 2.313 75 L HA 0.705 5.045 4.340 -0.000 0.000 0.268 75 L C -0.444 176.405 176.870 -0.034 0.000 1.010 75 L CA -1.092 53.734 54.840 -0.022 0.000 0.814 75 L CB 1.736 43.851 42.059 0.094 0.000 1.304 75 L HN 0.090 nan 8.230 nan 0.000 0.441 76 D N 1.999 122.370 120.400 -0.048 0.000 2.446 76 D HA 0.404 5.044 4.640 -0.000 0.000 0.251 76 D C -1.133 175.155 176.300 -0.020 0.000 1.137 76 D CA -0.225 53.761 54.000 -0.024 0.000 0.890 76 D CB 0.628 41.413 40.800 -0.025 0.000 1.071 76 D HN 0.263 nan 8.370 nan 0.000 0.528 77 L N 2.786 123.976 121.223 -0.055 0.000 2.295 77 L HA 0.480 4.820 4.340 -0.000 0.000 0.285 77 L C 0.525 177.250 176.870 -0.242 0.000 1.035 77 L CA -0.652 54.078 54.840 -0.183 0.000 0.806 77 L CB 1.575 43.508 42.059 -0.212 0.000 1.214 77 L HN 0.217 nan 8.230 nan 0.000 0.426 78 Q N 1.897 121.453 119.800 -0.407 0.000 2.416 78 Q HA 0.611 4.951 4.340 -0.000 0.000 0.279 78 Q C -1.757 173.815 176.000 -0.714 0.000 1.101 78 Q CA -0.799 54.792 55.803 -0.354 0.000 0.830 78 Q CB 2.842 31.499 28.738 -0.135 0.000 1.402 78 Q HN 0.357 nan 8.270 nan 0.000 0.445 79 Y N -0.560 119.674 120.300 -0.109 0.000 2.477 79 Y HA 0.778 5.328 4.550 -0.000 0.000 0.347 79 Y C -0.469 175.377 175.900 -0.091 0.000 0.981 79 Y CA -0.840 57.201 58.100 -0.098 0.000 1.033 79 Y CB 2.310 40.751 38.460 -0.032 0.000 1.245 79 Y HN 0.694 nan 8.280 nan 0.000 0.455 80 A N 1.338 124.181 122.820 0.038 0.000 2.566 80 A HA 0.891 5.211 4.320 -0.000 0.000 0.292 80 A C -1.899 175.702 177.584 0.030 0.000 1.112 80 A CA -0.788 51.255 52.037 0.010 0.000 0.707 80 A CB 1.413 20.378 19.000 -0.057 0.000 1.302 80 A HN 0.459 nan 8.150 nan 0.000 0.409 81 V N 0.908 120.837 119.914 0.025 0.000 2.628 81 V HA 0.533 4.653 4.120 -0.000 0.000 0.306 81 V C -0.153 175.951 176.094 0.016 0.000 1.045 81 V CA -0.412 61.908 62.300 0.034 0.000 0.905 81 V CB 1.669 33.514 31.823 0.036 0.000 0.997 81 V HN 0.903 nan 8.190 nan 0.000 0.436 82 Q N 5.958 125.771 119.800 0.021 0.000 2.394 82 Q HA 0.367 4.706 4.340 -0.000 0.000 0.259 82 Q C -1.939 174.075 176.000 0.023 0.000 1.021 82 Q CA -1.748 54.063 55.803 0.014 0.000 0.805 82 Q CB 2.172 30.915 28.738 0.008 0.000 1.226 82 Q HN 0.469 nan 8.270 nan 0.000 0.476 83 P HA -0.060 nan 4.420 nan 0.000 0.218 83 P C -0.128 177.185 177.300 0.022 0.000 1.149 83 P CA 0.687 63.800 63.100 0.021 0.000 0.817 83 P CB 0.411 32.121 31.700 0.017 0.000 0.785 84 S N -1.141 114.571 115.700 0.020 0.000 2.548 84 S HA 0.472 4.942 4.470 -0.000 0.000 0.276 84 S C -2.894 171.717 174.600 0.019 0.000 1.129 84 S CA -1.756 56.456 58.200 0.020 0.000 0.931 84 S CB 1.260 64.470 63.200 0.016 0.000 1.068 84 S HN -0.232 nan 8.310 nan 0.000 0.480 85 P HA 0.269 nan 4.420 nan 0.000 0.235 85 P C -0.660 176.652 177.300 0.019 0.000 1.765 85 P CA -0.027 63.086 63.100 0.022 0.000 1.034 85 P CB -0.373 31.340 31.700 0.022 0.000 1.984 86 D N 0.853 121.263 120.400 0.017 0.000 2.358 86 D HA 0.321 4.961 4.640 -0.000 0.000 0.224 86 D C 1.134 177.445 176.300 0.019 0.000 1.123 86 D CA 0.483 54.493 54.000 0.017 0.000 0.833 86 D CB 0.331 41.140 40.800 0.014 0.000 0.946 86 D HN 0.330 nan 8.370 nan 0.000 0.505 87 G N -0.202 108.612 108.800 0.023 0.000 2.326 87 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.478 87 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.478 87 G C 0.393 175.311 174.900 0.030 0.000 1.551 87 G CA -0.889 44.228 45.100 0.030 0.000 0.946 87 G HN 0.083 nan 8.290 nan 0.000 0.671 88 L N 0.880 122.130 121.223 0.044 0.000 2.131 88 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 88 L C 3.143 180.038 176.870 0.042 0.000 1.092 88 L CA 2.096 56.963 54.840 0.045 0.000 0.759 88 L CB -0.535 41.565 42.059 0.067 0.000 0.903 88 L HN 0.853 nan 8.230 nan 0.000 0.435 89 A N -0.672 122.189 122.820 0.068 0.000 2.121 89 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 89 A C 2.148 179.803 177.584 0.118 0.000 1.154 89 A CA 0.893 53.016 52.037 0.143 0.000 0.679 89 A CB -0.330 18.720 19.000 0.083 0.000 0.795 89 A HN 0.476 nan 8.150 nan 0.000 0.458 90 Q N -0.580 119.241 119.800 0.035 0.000 2.291 90 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 90 Q C 2.323 178.286 176.000 -0.062 0.000 0.976 90 Q CA 0.938 56.744 55.803 0.004 0.000 0.875 90 Q CB -0.401 28.335 28.738 -0.003 0.000 0.927 90 Q HN 0.733 nan 8.270 nan 0.000 0.450 91 A N 0.598 123.320 122.820 -0.164 0.000 1.948 91 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 91 A C 1.599 178.873 177.584 -0.518 0.000 1.177 91 A CA 1.392 53.196 52.037 -0.387 0.000 0.636 91 A CB -0.798 17.843 19.000 -0.598 0.000 0.815 91 A HN 0.378 nan 8.150 nan 0.000 0.449 92 F N -0.555 119.383 119.950 -0.021 0.000 2.661 92 F HA 0.099 4.626 4.527 -0.000 0.000 0.298 92 F C 1.871 177.667 175.800 -0.007 0.000 1.137 92 F CA 0.495 58.483 58.000 -0.020 0.000 1.454 92 F CB -0.122 38.833 39.000 -0.075 0.000 1.103 92 F HN 0.114 nan 8.300 nan 0.000 0.577 93 L N -0.732 120.538 121.223 0.078 0.000 2.189 93 L HA -0.019 4.321 4.340 -0.000 0.000 0.199 93 L C 2.249 179.134 176.870 0.026 0.000 1.074 93 L CA 0.712 55.584 54.840 0.055 0.000 0.783 93 L CB -0.596 41.487 42.059 0.039 0.000 0.955 93 L HN 0.031 nan 8.230 nan 0.000 0.460 94 I N 0.612 121.176 120.570 -0.010 0.000 2.151 94 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 94 I C 2.046 178.154 176.117 -0.016 0.000 1.080 94 I CA 1.764 63.050 61.300 -0.023 0.000 1.339 94 I CB -0.607 37.361 38.000 -0.052 0.000 1.039 94 I HN 0.291 nan 8.210 nan 0.000 0.409 95 G N -0.410 108.373 108.800 -0.029 0.000 3.371 95 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.248 95 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.248 95 G C 1.188 176.180 174.900 0.153 0.000 1.161 95 G CA -0.147 44.980 45.100 0.044 0.000 0.796 95 G HN 0.394 nan 8.290 nan 0.000 0.539 96 E N 0.527 120.796 120.200 0.114 0.000 2.070 96 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 96 E C 2.475 179.139 176.600 0.106 0.000 1.004 96 E CA 1.569 58.038 56.400 0.116 0.000 0.805 96 E CB -0.124 29.624 29.700 0.080 0.000 0.744 96 E HN 0.359 nan 8.360 nan 0.000 0.451 97 S N -0.731 115.030 115.700 0.102 0.000 2.383 97 S HA -0.173 4.297 4.470 -0.000 0.000 0.227 97 S C 1.767 176.433 174.600 0.111 0.000 1.026 97 S CA 1.133 59.385 58.200 0.087 0.000 0.981 97 S CB -0.534 62.712 63.200 0.077 0.000 0.818 97 S HN 0.493 nan 8.310 nan 0.000 0.472 98 F N 1.683 121.635 119.950 0.002 0.000 2.186 98 F HA 0.127 4.654 4.527 -0.000 0.000 0.299 98 F C 1.726 177.530 175.800 0.006 0.000 1.090 98 F CA 1.305 59.302 58.000 -0.006 0.000 1.307 98 F CB -0.290 38.696 39.000 -0.023 0.000 1.019 98 F HN 0.227 nan 8.300 nan 0.000 0.489 99 I N 0.154 120.733 120.570 0.015 0.000 2.353 99 I HA -0.014 4.156 4.170 -0.000 0.000 0.248 99 I C 2.067 178.125 176.117 -0.098 0.000 1.119 99 I CA 0.774 62.028 61.300 -0.076 0.000 1.417 99 I CB -1.235 36.848 38.000 0.137 0.000 1.078 99 I HN 0.433 nan 8.210 nan 0.000 0.421 100 G N 1.570 110.344 108.800 -0.042 0.000 2.634 100 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.309 100 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.309 100 G C 0.395 175.284 174.900 -0.017 0.000 1.265 100 G CA 0.582 45.660 45.100 -0.036 0.000 0.998 100 G HN 0.376 nan 8.290 nan 0.000 0.551 101 N N 2.443 121.128 118.700 -0.025 0.000 2.320 101 N HA 0.219 4.959 4.740 -0.000 0.000 0.237 101 N C -0.384 175.121 175.510 -0.008 0.000 1.129 101 N CA 0.258 53.303 53.050 -0.009 0.000 0.854 101 N CB 0.192 38.674 38.487 -0.008 0.000 1.083 101 N HN 0.456 nan 8.380 nan 0.000 0.504 102 D N 0.233 120.622 120.400 -0.019 0.000 2.332 102 D HA 0.293 4.933 4.640 -0.000 0.000 0.252 102 D C 0.838 177.157 176.300 0.032 0.000 1.050 102 D CA -0.435 53.557 54.000 -0.014 0.000 0.970 102 D CB 1.939 42.701 40.800 -0.064 0.000 1.141 102 D HN -0.057 nan 8.370 nan 0.000 0.485 103 L N 0.589 121.841 121.223 0.048 0.000 2.473 103 L HA 0.209 4.548 4.340 -0.000 0.000 0.268 103 L C 0.977 177.917 176.870 0.116 0.000 1.215 103 L CA 0.122 55.020 54.840 0.095 0.000 0.823 103 L CB 0.319 42.436 42.059 0.097 0.000 1.099 103 L HN 0.421 nan 8.230 nan 0.000 0.483 104 S N 0.163 115.972 115.700 0.182 0.000 2.651 104 S HA 0.932 5.402 4.470 -0.000 0.000 0.279 104 S C -0.967 173.729 174.600 0.160 0.000 1.148 104 S CA -0.606 57.720 58.200 0.211 0.000 0.837 104 S CB 2.198 65.599 63.200 0.334 0.000 1.138 104 S HN 0.848 nan 8.310 nan 0.000 0.478 105 A N 0.383 123.244 122.820 0.068 0.000 2.486 105 A HA 0.795 5.115 4.320 -0.000 0.000 0.300 105 A C -1.643 175.955 177.584 0.024 0.000 1.048 105 A CA -0.646 51.287 52.037 -0.173 0.000 0.696 105 A CB 1.550 20.148 19.000 -0.669 0.000 1.278 105 A HN 1.258 nan 8.150 nan 0.000 0.405 106 L N 2.474 123.767 121.223 0.117 0.000 2.362 106 L HA 0.835 5.175 4.340 -0.000 0.000 0.275 106 L C -1.114 175.864 176.870 0.179 0.000 0.998 106 L CA -0.572 54.391 54.840 0.206 0.000 0.820 106 L CB 1.706 44.028 42.059 0.438 0.000 1.270 106 L HN 0.765 nan 8.230 nan 0.000 0.415 107 V N 6.001 125.987 119.914 0.120 0.000 2.735 107 V HA 0.558 4.678 4.120 -0.000 0.000 0.310 107 V C -0.615 175.586 176.094 0.178 0.000 1.061 107 V CA -0.769 61.618 62.300 0.145 0.000 0.913 107 V CB 2.235 34.123 31.823 0.109 0.000 1.005 107 V HN 0.731 nan 8.190 nan 0.000 0.428 108 L N 5.437 126.800 121.223 0.233 0.000 2.326 108 L HA 0.414 4.754 4.340 -0.000 0.000 0.278 108 L C 1.796 178.772 176.870 0.176 0.000 1.092 108 L CA 0.305 55.273 54.840 0.213 0.000 0.810 108 L CB 1.090 43.309 42.059 0.266 0.000 1.153 108 L HN 0.834 nan 8.230 nan 0.000 0.439 109 G N 1.282 110.160 108.800 0.130 0.000 2.462 109 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 109 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 109 G C 0.797 175.778 174.900 0.135 0.000 1.121 109 G CA 0.788 45.962 45.100 0.123 0.000 0.758 109 G HN 0.873 nan 8.290 nan 0.000 0.559 110 D N -0.801 119.665 120.400 0.109 0.000 2.402 110 D HA 0.036 4.676 4.640 -0.000 0.000 0.216 110 D C 0.152 176.452 176.300 0.000 0.000 1.128 110 D CA -0.474 53.560 54.000 0.056 0.000 0.833 110 D CB -0.651 40.167 40.800 0.031 0.000 0.971 110 D HN 0.182 nan 8.370 nan 0.000 0.503 111 N N 0.750 119.485 118.700 0.058 0.000 2.419 111 N HA 0.339 5.079 4.740 -0.000 0.000 0.277 111 N C -1.134 174.351 175.510 -0.042 0.000 1.006 111 N CA -0.547 52.490 53.050 -0.022 0.000 0.923 111 N CB 2.110 40.711 38.487 0.190 0.000 1.140 111 N HN 0.109 nan 8.380 nan 0.000 0.488 112 L N 4.041 125.110 121.223 -0.258 0.000 2.319 112 L HA 0.437 4.777 4.340 -0.000 0.000 0.281 112 L C -1.423 175.295 176.870 -0.253 0.000 1.005 112 L CA -0.694 54.057 54.840 -0.148 0.000 0.828 112 L CB 0.497 42.393 42.059 -0.272 0.000 1.227 112 L HN 0.507 nan 8.230 nan 0.000 0.415 113 Y N 4.038 124.356 120.300 0.029 0.000 2.387 113 Y HA 0.520 5.070 4.550 -0.000 0.000 0.330 113 Y C -0.819 174.989 175.900 -0.153 0.000 1.133 113 Y CA -0.186 57.794 58.100 -0.199 0.000 1.152 113 Y CB 1.751 39.869 38.460 -0.571 0.000 1.215 113 Y HN 0.467 nan 8.280 nan 0.000 0.466 114 Y N 0.475 120.697 120.300 -0.130 0.000 2.480 114 Y HA 0.654 5.204 4.550 -0.000 0.000 0.329 114 Y C -0.345 175.671 175.900 0.193 0.000 1.127 114 Y CA -0.565 57.560 58.100 0.041 0.000 1.037 114 Y CB 1.982 40.579 38.460 0.228 0.000 1.320 114 Y HN 0.767 nan 8.280 nan 0.000 0.446 115 G N 2.287 110.913 108.800 -0.290 0.000 2.320 115 G HA2 0.192 4.152 3.960 -0.000 0.000 0.297 115 G HA3 0.192 4.152 3.960 -0.000 0.000 0.297 115 G C -2.166 172.724 174.900 -0.016 0.000 1.344 115 G CA -1.159 43.926 45.100 -0.026 0.000 0.851 115 G HN 0.887 nan 8.290 nan 0.000 0.567 116 H N 0.535 119.519 119.070 -0.143 0.000 2.848 116 H HA 0.450 5.006 4.556 -0.000 0.000 0.317 116 H C 0.447 175.774 175.328 -0.002 0.000 1.046 116 H CA 1.515 57.518 56.048 -0.074 0.000 1.470 116 H CB 0.571 30.276 29.762 -0.095 0.000 1.483 116 H HN 0.566 nan 8.280 nan 0.000 0.548 117 D N 3.270 123.392 120.400 -0.462 0.000 2.981 117 D HA -0.265 4.375 4.640 -0.000 0.000 0.223 117 D C 0.714 177.005 176.300 -0.015 0.000 1.151 117 D CA 0.890 54.653 54.000 -0.395 0.000 0.827 117 D CB -1.801 38.650 40.800 -0.581 0.000 1.101 117 D HN 0.501 nan 8.370 nan 0.000 0.426 118 F N 1.139 121.105 119.950 0.027 0.000 2.161 118 F HA -0.217 4.310 4.527 0.000 0.000 0.300 118 F C 2.463 178.213 175.800 -0.082 0.000 1.089 118 F CA 2.364 60.362 58.000 -0.003 0.000 1.282 118 F CB -0.284 38.723 39.000 0.011 0.000 1.010 118 F HN 0.474 nan 8.300 nan 0.000 0.485 119 H N -0.938 118.069 119.070 -0.105 0.000 2.421 119 H HA -0.110 4.446 4.556 -0.000 0.000 0.298 119 H C 1.557 176.766 175.328 -0.198 0.000 1.087 119 H CA 1.714 57.637 56.048 -0.209 0.000 1.330 119 H CB -0.475 29.218 29.762 -0.116 0.000 1.388 119 H HN 0.300 nan 8.280 nan 0.000 0.526 120 E N 0.822 120.669 120.200 -0.588 0.000 2.107 120 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 120 E C 2.377 178.830 176.600 -0.245 0.000 0.982 120 E CA 0.744 56.904 56.400 -0.400 0.000 0.809 120 E CB -0.113 29.350 29.700 -0.395 0.000 0.756 120 E HN 0.298 nan 8.360 nan 0.000 0.459 121 L N 0.375 121.462 121.223 -0.228 0.000 2.046 121 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 121 L C 1.836 178.531 176.870 -0.291 0.000 1.077 121 L CA 1.565 56.289 54.840 -0.194 0.000 0.747 121 L CB -0.269 41.684 42.059 -0.178 0.000 0.896 121 L HN 0.151 nan 8.230 nan 0.000 0.432 122 L N -0.975 119.985 121.223 -0.439 0.000 2.017 122 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 122 L C 2.562 179.264 176.870 -0.280 0.000 1.073 122 L CA 1.361 55.968 54.840 -0.389 0.000 0.745 122 L CB -1.496 40.304 42.059 -0.432 0.000 0.894 122 L HN 0.436 nan 8.230 nan 0.000 0.432 123 G N -0.884 107.801 108.800 -0.190 0.000 2.440 123 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 123 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 123 G C 1.741 176.542 174.900 -0.164 0.000 1.154 123 G CA 1.045 46.072 45.100 -0.122 0.000 0.767 123 G HN 0.350 nan 8.290 nan 0.000 0.552 124 S N 0.935 116.525 115.700 -0.183 0.000 2.368 124 S HA 0.004 4.474 4.470 -0.000 0.000 0.225 124 S C 2.776 177.223 174.600 -0.255 0.000 1.030 124 S CA 1.205 59.302 58.200 -0.171 0.000 0.999 124 S CB -0.349 62.771 63.200 -0.132 0.000 0.844 124 S HN 0.592 nan 8.310 nan 0.000 0.459 125 A N 0.672 123.252 122.820 -0.400 0.000 1.930 125 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 125 A C 2.246 179.395 177.584 -0.725 0.000 1.175 125 A CA 1.708 53.346 52.037 -0.664 0.000 0.627 125 A CB -0.900 17.483 19.000 -1.028 0.000 0.815 125 A HN 0.439 nan 8.150 nan 0.000 0.443 126 S N -0.741 114.588 115.700 -0.618 0.000 2.419 126 S HA -0.137 4.333 4.470 -0.000 0.000 0.233 126 S C 1.911 176.461 174.600 -0.084 0.000 1.016 126 S CA 1.321 59.405 58.200 -0.195 0.000 0.974 126 S CB -0.285 62.934 63.200 0.032 0.000 0.786 126 S HN 0.589 nan 8.310 nan 0.000 0.492 127 Q N 0.613 120.340 119.800 -0.121 0.000 2.432 127 Q HA 0.147 4.487 4.340 -0.000 0.000 0.205 127 Q C 0.341 176.300 176.000 -0.068 0.000 0.945 127 Q CA 0.334 56.096 55.803 -0.068 0.000 0.924 127 Q CB -0.149 28.549 28.738 -0.067 0.000 1.016 127 Q HN 0.452 nan 8.270 nan 0.000 0.503 128 R N 1.609 122.047 120.500 -0.104 0.000 2.248 128 R HA 0.119 4.458 4.340 -0.000 0.000 0.337 128 R C 0.782 177.057 176.300 -0.042 0.000 1.085 128 R CA 0.049 56.099 56.100 -0.083 0.000 0.934 128 R CB 0.374 30.599 30.300 -0.125 0.000 1.034 128 R HN 0.244 nan 8.270 nan 0.000 0.465 129 Q N 0.426 120.217 119.800 -0.016 0.000 2.425 129 Q HA -0.019 4.321 4.340 -0.000 0.000 0.204 129 Q C 0.341 176.355 176.000 0.023 0.000 0.933 129 Q CA 0.638 56.448 55.803 0.011 0.000 0.939 129 Q CB 0.733 29.478 28.738 0.012 0.000 1.044 129 Q HN 0.567 nan 8.270 nan 0.000 0.513 130 T N -3.031 111.530 114.554 0.012 0.000 2.863 130 T HA 0.694 5.044 4.350 -0.000 0.000 0.285 130 T C 0.494 175.211 174.700 0.029 0.000 1.009 130 T CA -0.158 61.963 62.100 0.034 0.000 0.989 130 T CB 2.082 70.969 68.868 0.031 0.000 1.004 130 T HN 0.333 nan 8.240 nan 0.000 0.455 131 G N 1.624 110.479 108.800 0.091 0.000 2.553 131 G HA2 0.362 4.322 3.960 -0.000 0.000 0.242 131 G HA3 0.362 4.322 3.960 -0.000 0.000 0.242 131 G C -0.150 174.633 174.900 -0.195 0.000 1.277 131 G CA -0.149 45.008 45.100 0.095 0.000 0.910 131 G HN 1.948 nan 8.290 nan 0.000 0.576 132 A N -1.242 121.298 122.820 -0.467 0.000 2.423 132 A HA 0.939 5.259 4.320 -0.000 0.000 0.304 132 A C -0.110 177.239 177.584 -0.392 0.000 1.104 132 A CA 0.698 52.362 52.037 -0.622 0.000 0.757 132 A CB 1.869 20.195 19.000 -1.123 0.000 1.313 132 A HN 1.908 nan 8.150 nan 0.000 0.423 133 S N -0.503 114.971 115.700 -0.377 0.000 2.538 133 S HA 0.755 5.225 4.470 -0.000 0.000 0.288 133 S C -0.485 173.855 174.600 -0.434 0.000 1.108 133 S CA -0.221 57.743 58.200 -0.393 0.000 0.971 133 S CB 1.579 64.518 63.200 -0.435 0.000 1.041 133 S HN 1.864 nan 8.310 nan 0.000 0.483 134 V N -0.363 119.207 119.914 -0.573 0.000 3.182 134 V HA 0.846 4.966 4.120 -0.000 0.000 0.308 134 V C -2.001 173.591 176.094 -0.836 0.000 1.240 134 V CA -1.089 60.896 62.300 -0.526 0.000 1.063 134 V CB 1.544 33.302 31.823 -0.107 0.000 1.076 134 V HN 0.698 nan 8.190 nan 0.000 0.446 135 F N 0.810 120.698 119.950 -0.103 0.000 2.540 135 F HA 0.911 5.438 4.527 -0.000 0.000 0.317 135 F C 0.485 176.248 175.800 -0.062 0.000 1.104 135 F CA -0.284 57.662 58.000 -0.090 0.000 0.913 135 F CB 2.127 41.034 39.000 -0.155 0.000 1.170 135 F HN 0.914 nan 8.300 nan 0.000 0.450 136 A N 2.943 125.893 122.820 0.217 0.000 2.317 136 A HA 0.728 5.048 4.320 -0.000 0.000 0.327 136 A C -2.075 175.774 177.584 0.442 0.000 1.178 136 A CA -0.607 51.605 52.037 0.292 0.000 0.817 136 A CB 0.766 19.995 19.000 0.381 0.000 1.189 136 A HN 0.767 nan 8.150 nan 0.000 0.489 137 Y N 2.082 122.549 120.300 0.279 0.000 2.421 137 Y HA 0.321 4.871 4.550 -0.000 0.000 0.339 137 Y C -0.119 175.899 175.900 0.197 0.000 0.996 137 Y CA -0.601 57.662 58.100 0.272 0.000 1.046 137 Y CB 1.283 39.800 38.460 0.095 0.000 1.226 137 Y HN 0.827 nan 8.280 nan 0.000 0.445 138 H N 5.809 124.718 119.070 -0.267 0.000 2.929 138 H HA 0.458 5.014 4.556 -0.000 0.000 0.317 138 H C -0.811 174.343 175.328 -0.290 0.000 1.031 138 H CA 0.840 56.519 56.048 -0.616 0.000 1.466 138 H CB 0.481 29.848 29.762 -0.659 0.000 1.482 138 H HN 0.617 nan 8.280 nan 0.000 0.561 139 V N 3.334 123.128 119.914 -0.199 0.000 3.040 139 V HA 0.184 4.304 4.120 -0.000 0.000 0.312 139 V C 0.796 176.874 176.094 -0.027 0.000 1.115 139 V CA -1.004 61.315 62.300 0.032 0.000 0.998 139 V CB 1.738 33.659 31.823 0.163 0.000 1.042 139 V HN 0.602 nan 8.190 nan 0.000 0.433 140 L N 0.516 121.778 121.223 0.065 0.000 2.072 140 L HA 0.256 4.596 4.340 -0.000 0.000 0.205 140 L C 0.973 177.870 176.870 0.045 0.000 1.079 140 L CA 1.918 56.788 54.840 0.051 0.000 0.752 140 L CB -0.337 41.757 42.059 0.058 0.000 0.906 140 L HN 0.875 nan 8.230 nan 0.000 0.436 141 D N 0.236 120.692 120.400 0.094 0.000 2.517 141 D HA 0.213 4.853 4.640 -0.000 0.000 0.301 141 D C -1.808 174.589 176.300 0.160 0.000 1.202 141 D CA -1.169 52.887 54.000 0.093 0.000 0.910 141 D CB 0.914 41.755 40.800 0.069 0.000 1.021 141 D HN 0.231 nan 8.370 nan 0.000 0.499 142 P HA -0.171 nan 4.420 nan 0.000 0.220 142 P C 1.367 178.765 177.300 0.164 0.000 1.148 142 P CA 0.899 64.112 63.100 0.188 0.000 0.803 142 P CB 0.396 32.145 31.700 0.083 0.000 0.782 143 E N 1.552 121.800 120.200 0.081 0.000 2.331 143 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 143 E C 1.560 178.151 176.600 -0.014 0.000 1.008 143 E CA 1.016 57.438 56.400 0.038 0.000 0.843 143 E CB -0.802 28.907 29.700 0.015 0.000 0.761 143 E HN 0.341 nan 8.360 nan 0.000 0.507 144 R N -0.599 119.847 120.500 -0.089 0.000 2.307 144 R HA 0.119 4.459 4.340 -0.000 0.000 0.199 144 R C 0.160 176.158 176.300 -0.503 0.000 1.000 144 R CA 0.492 56.365 56.100 -0.377 0.000 1.023 144 R CB 0.007 29.893 30.300 -0.691 0.000 0.908 144 R HN 0.213 nan 8.270 nan 0.000 0.473 145 Y N -1.268 119.097 120.300 0.109 0.000 2.669 145 Y HA 0.439 4.989 4.550 -0.000 0.000 0.335 145 Y C 0.805 176.784 175.900 0.132 0.000 1.116 145 Y CA -1.493 56.699 58.100 0.154 0.000 1.081 145 Y CB 0.796 39.399 38.460 0.238 0.000 1.297 145 Y HN -0.129 nan 8.280 nan 0.000 0.484 146 G N 0.630 109.637 108.800 0.345 0.000 2.398 146 G HA2 0.426 4.386 3.960 -0.000 0.000 0.246 146 G HA3 0.426 4.386 3.960 -0.000 0.000 0.246 146 G C -1.185 173.835 174.900 0.201 0.000 1.289 146 G CA -0.123 45.111 45.100 0.224 0.000 0.869 146 G HN 0.336 nan 8.290 nan 0.000 0.543 147 V N 2.944 122.940 119.914 0.136 0.000 2.540 147 V HA 0.457 4.577 4.120 -0.000 0.000 0.302 147 V C -0.131 175.988 176.094 0.042 0.000 1.035 147 V CA -0.866 61.501 62.300 0.112 0.000 0.873 147 V CB 1.678 33.562 31.823 0.102 0.000 0.992 147 V HN 0.603 nan 8.190 nan 0.000 0.428 148 V N 4.699 124.616 119.914 0.006 0.000 2.459 148 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 148 V C -0.171 175.748 176.094 -0.292 0.000 1.029 148 V CA -0.180 62.008 62.300 -0.186 0.000 0.874 148 V CB 1.668 33.314 31.823 -0.294 0.000 0.985 148 V HN 1.027 nan 8.190 nan 0.000 0.438 149 E N 5.101 125.110 120.200 -0.318 0.000 2.204 149 E HA 0.506 4.856 4.350 -0.000 0.000 0.276 149 E C -1.675 174.685 176.600 -0.399 0.000 0.974 149 E CA -0.530 55.742 56.400 -0.213 0.000 0.815 149 E CB 1.419 31.081 29.700 -0.064 0.000 1.119 149 E HN 0.623 nan 8.360 nan 0.000 0.393 150 F N 1.904 121.863 119.950 0.014 0.000 2.561 150 F HA 0.220 4.747 4.527 -0.000 0.000 0.321 150 F C 0.440 176.241 175.800 0.002 0.000 1.065 150 F CA -0.956 57.035 58.000 -0.014 0.000 0.934 150 F CB 1.235 40.199 39.000 -0.060 0.000 1.215 150 F HN 0.456 nan 8.300 nan 0.000 0.471 151 D N 0.070 120.584 120.400 0.191 0.000 2.433 151 D HA 0.107 4.747 4.640 -0.000 0.000 0.255 151 D C 0.544 176.900 176.300 0.094 0.000 1.226 151 D CA -0.390 53.675 54.000 0.109 0.000 1.015 151 D CB 0.397 41.239 40.800 0.070 0.000 1.091 151 D HN 0.634 nan 8.370 nan 0.000 0.527 152 Q N -0.847 118.990 119.800 0.060 0.000 2.297 152 Q HA 0.004 4.344 4.340 -0.000 0.000 0.208 152 Q C 1.579 177.593 176.000 0.022 0.000 0.981 152 Q CA 1.442 57.269 55.803 0.040 0.000 0.876 152 Q CB -0.199 28.558 28.738 0.031 0.000 0.921 152 Q HN 0.713 nan 8.270 nan 0.000 0.446 153 G N -1.163 107.651 108.800 0.024 0.000 3.284 153 G HA2 0.321 4.281 3.960 -0.000 0.000 0.236 153 G HA3 0.321 4.281 3.960 -0.000 0.000 0.236 153 G C 0.776 175.671 174.900 -0.009 0.000 1.158 153 G CA 0.139 45.242 45.100 0.005 0.000 0.774 153 G HN 0.404 nan 8.290 nan 0.000 0.545 154 G N 0.132 108.926 108.800 -0.010 0.000 2.179 154 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 154 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 154 G C 0.459 175.405 174.900 0.077 0.000 0.977 154 G CA 0.532 45.587 45.100 -0.075 0.000 0.641 154 G HN 0.764 nan 8.290 nan 0.000 0.533 155 K N 0.939 121.426 120.400 0.146 0.000 2.276 155 K HA 0.669 4.989 4.320 -0.000 0.000 0.283 155 K C 0.799 177.552 176.600 0.254 0.000 1.044 155 K CA -0.003 56.386 56.287 0.169 0.000 0.944 155 K CB 0.699 33.247 32.500 0.079 0.000 1.012 155 K HN 0.666 nan 8.250 nan 0.000 0.472 156 A N 5.192 128.128 122.820 0.193 0.000 2.524 156 A HA 0.151 4.471 4.320 -0.000 0.000 0.250 156 A C 0.904 178.441 177.584 -0.079 0.000 1.078 156 A CA -0.129 51.836 52.037 -0.120 0.000 0.761 156 A CB -0.540 18.362 19.000 -0.163 0.000 1.012 156 A HN 0.916 nan 8.150 nan 0.000 0.500 157 I N 0.490 120.990 120.570 -0.117 0.000 4.323 157 I HA 0.321 4.490 4.170 -0.000 0.000 0.328 157 I C 0.476 176.556 176.117 -0.060 0.000 1.310 157 I CA 0.477 61.744 61.300 -0.056 0.000 1.186 157 I CB 0.259 38.251 38.000 -0.015 0.000 1.130 157 I HN 0.564 nan 8.210 nan 0.000 0.411 158 S N 0.798 116.439 115.700 -0.098 0.000 2.552 158 S HA 0.709 5.179 4.470 -0.000 0.000 0.272 158 S C -1.373 173.181 174.600 -0.078 0.000 1.150 158 S CA -0.756 57.407 58.200 -0.063 0.000 0.849 158 S CB 1.779 64.957 63.200 -0.036 0.000 1.113 158 S HN 0.227 nan 8.310 nan 0.000 0.458 159 L N 1.712 122.913 121.223 -0.036 0.000 2.401 159 L HA 0.776 5.116 4.340 -0.000 0.000 0.266 159 L C -0.860 176.017 176.870 0.012 0.000 0.991 159 L CA -0.568 54.264 54.840 -0.013 0.000 0.818 159 L CB 2.117 44.180 42.059 0.007 0.000 1.321 159 L HN 0.711 nan 8.230 nan 0.000 0.413 160 E N 1.682 121.899 120.200 0.029 0.000 2.304 160 E HA 0.222 4.572 4.350 -0.000 0.000 0.277 160 E C -1.512 175.123 176.600 0.060 0.000 0.898 160 E CA -0.743 55.680 56.400 0.038 0.000 0.764 160 E CB 2.900 32.618 29.700 0.031 0.000 1.216 160 E HN 0.386 nan 8.360 nan 0.000 0.419 161 E N 2.274 122.510 120.200 0.059 0.000 2.152 161 E HA 0.137 4.487 4.350 -0.000 0.000 0.285 161 E C -0.803 175.832 176.600 0.060 0.000 1.043 161 E CA -0.078 56.366 56.400 0.074 0.000 0.839 161 E CB 0.217 29.956 29.700 0.066 0.000 1.069 161 E HN 0.390 nan 8.360 nan 0.000 0.399 162 K N 3.677 124.119 120.400 0.070 0.000 3.257 162 K HA -0.140 4.180 4.320 -0.000 0.000 0.270 162 K C -2.236 174.383 176.600 0.032 0.000 0.984 162 K CA 0.609 56.920 56.287 0.040 0.000 0.739 162 K CB -1.362 31.146 32.500 0.013 0.000 1.351 162 K HN 0.552 nan 8.250 nan 0.000 0.463 163 P HA -0.073 nan 4.420 nan 0.000 0.268 163 P C 0.961 178.276 177.300 0.024 0.000 1.204 163 P CA -0.063 63.056 63.100 0.032 0.000 0.768 163 P CB 0.750 32.473 31.700 0.037 0.000 0.842 164 L N 1.709 122.943 121.223 0.018 0.000 2.141 164 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 164 L C 1.061 177.941 176.870 0.017 0.000 1.094 164 L CA 1.788 56.636 54.840 0.014 0.000 0.763 164 L CB -0.365 41.701 42.059 0.011 0.000 0.908 164 L HN 0.492 nan 8.230 nan 0.000 0.437 165 E N 0.305 120.517 120.200 0.020 0.000 2.683 165 E HA 0.252 4.602 4.350 -0.000 0.000 0.224 165 E C -2.266 174.351 176.600 0.028 0.000 1.046 165 E CA -1.850 54.563 56.400 0.022 0.000 0.811 165 E CB 0.996 30.708 29.700 0.020 0.000 1.296 165 E HN 0.107 nan 8.360 nan 0.000 0.421 166 P HA -0.002 nan 4.420 nan 0.000 0.266 166 P C 0.310 177.635 177.300 0.042 0.000 1.195 166 P CA -0.012 63.112 63.100 0.040 0.000 0.768 166 P CB 0.913 32.640 31.700 0.045 0.000 0.838 167 K N 0.395 120.823 120.400 0.046 0.000 2.418 167 K HA 0.089 4.409 4.320 -0.000 0.000 0.195 167 K C 0.765 177.412 176.600 0.078 0.000 1.035 167 K CA 0.518 56.835 56.287 0.051 0.000 1.003 167 K CB 0.164 32.687 32.500 0.038 0.000 0.793 167 K HN 0.664 nan 8.250 nan 0.000 0.494 168 S N -1.269 114.484 115.700 0.088 0.000 2.672 168 S HA 0.269 4.739 4.470 -0.000 0.000 0.271 168 S C -0.538 174.093 174.600 0.053 0.000 1.171 168 S CA -1.009 57.271 58.200 0.133 0.000 0.817 168 S CB 0.861 64.224 63.200 0.272 0.000 1.150 168 S HN -0.077 nan 8.310 nan 0.000 0.478 169 N N -0.020 118.646 118.700 -0.056 0.000 2.276 169 N HA 0.244 4.984 4.740 -0.000 0.000 0.212 169 N C -1.456 173.774 175.510 -0.465 0.000 1.127 169 N CA 0.161 53.004 53.050 -0.345 0.000 0.834 169 N CB -0.158 37.901 38.487 -0.713 0.000 1.014 169 N HN 0.542 nan 8.380 nan 0.000 0.491 170 Y N 0.856 121.167 120.300 0.018 0.000 2.404 170 Y HA 0.455 5.005 4.550 -0.000 0.000 0.344 170 Y C 0.538 176.504 175.900 0.110 0.000 0.970 170 Y CA -0.914 57.257 58.100 0.118 0.000 1.180 170 Y CB 0.912 39.558 38.460 0.310 0.000 1.138 170 Y HN -0.063 nan 8.280 nan 0.000 0.510 171 A N 3.323 126.265 122.820 0.202 0.000 2.363 171 A HA 0.547 4.867 4.320 -0.000 0.000 0.270 171 A C -0.499 177.125 177.584 0.067 0.000 1.121 171 A CA -0.634 51.498 52.037 0.158 0.000 0.800 171 A CB 0.302 19.372 19.000 0.116 0.000 1.052 171 A HN 0.549 nan 8.150 nan 0.000 0.493 172 V N 3.675 123.631 119.914 0.070 0.000 2.427 172 V HA 0.263 4.383 4.120 -0.000 0.000 0.268 172 V C 1.237 177.253 176.094 -0.130 0.000 1.046 172 V CA 0.205 62.515 62.300 0.017 0.000 0.970 172 V CB 0.277 32.175 31.823 0.125 0.000 1.001 172 V HN 1.104 nan 8.190 nan 0.000 0.476 173 T N 2.097 116.390 114.554 -0.435 0.000 2.726 173 T HA 0.307 4.657 4.350 -0.000 0.000 0.294 173 T C 1.003 175.494 174.700 -0.349 0.000 1.013 173 T CA 0.055 61.654 62.100 -0.836 0.000 0.996 173 T CB 1.154 69.190 68.868 -1.387 0.000 1.016 173 T HN 0.802 nan 8.240 nan 0.000 0.529 174 G N 0.478 109.238 108.800 -0.067 0.000 3.581 174 G HA2 0.465 4.425 3.960 -0.000 0.000 0.255 174 G HA3 0.465 4.425 3.960 -0.000 0.000 0.255 174 G C -0.639 174.148 174.900 -0.188 0.000 1.121 174 G CA -0.352 44.758 45.100 0.016 0.000 1.739 174 G HN 0.736 nan 8.290 nan 0.000 0.646 175 L N 0.449 121.214 121.223 -0.764 0.000 2.580 175 L HA 0.639 4.979 4.340 -0.000 0.000 0.266 175 L C -2.014 174.546 176.870 -0.516 0.000 0.955 175 L CA -1.376 53.216 54.840 -0.414 0.000 0.886 175 L CB 1.047 42.957 42.059 -0.247 0.000 1.263 175 L HN 0.179 nan 8.230 nan 0.000 0.406 176 Y N 4.451 124.743 120.300 -0.014 0.000 2.457 176 Y HA 0.674 5.224 4.550 -0.000 0.000 0.343 176 Y C -1.029 174.589 175.900 -0.470 0.000 0.994 176 Y CA -0.780 57.210 58.100 -0.183 0.000 1.031 176 Y CB 1.955 40.352 38.460 -0.105 0.000 1.246 176 Y HN 0.375 nan 8.280 nan 0.000 0.449 177 F N 2.632 122.320 119.950 -0.437 0.000 2.467 177 F HA 0.603 5.130 4.527 -0.000 0.000 0.336 177 F C -0.867 174.548 175.800 -0.642 0.000 1.123 177 F CA -1.201 56.585 58.000 -0.356 0.000 0.964 177 F CB 1.042 39.917 39.000 -0.208 0.000 1.136 177 F HN 0.363 nan 8.300 nan 0.000 0.447 178 Y N 1.106 121.460 120.300 0.090 0.000 2.545 178 Y HA 0.356 4.906 4.550 -0.000 0.000 0.348 178 Y C -0.057 175.866 175.900 0.038 0.000 1.002 178 Y CA -1.396 56.686 58.100 -0.029 0.000 1.039 178 Y CB 1.478 39.897 38.460 -0.070 0.000 1.271 178 Y HN 0.579 nan 8.280 nan 0.000 0.467 179 D N -0.124 120.411 120.400 0.225 0.000 2.469 179 D HA 0.092 4.732 4.640 -0.000 0.000 0.278 179 D C 0.332 176.736 176.300 0.173 0.000 1.231 179 D CA -0.337 53.769 54.000 0.177 0.000 1.075 179 D CB 0.405 41.299 40.800 0.157 0.000 1.121 179 D HN 0.516 nan 8.370 nan 0.000 0.571 180 Q N -1.351 118.518 119.800 0.116 0.000 2.488 180 Q HA -0.000 4.340 4.340 -0.000 0.000 0.211 180 Q C 1.729 177.756 176.000 0.044 0.000 0.967 180 Q CA 0.844 56.690 55.803 0.071 0.000 0.926 180 Q CB -0.139 28.626 28.738 0.045 0.000 0.992 180 Q HN 0.462 nan 8.270 nan 0.000 0.506 181 Q N -0.709 119.133 119.800 0.069 0.000 2.378 181 Q HA -0.035 4.305 4.340 -0.000 0.000 0.205 181 Q C 1.913 177.846 176.000 -0.111 0.000 0.954 181 Q CA 0.574 56.359 55.803 -0.030 0.000 0.901 181 Q CB 0.097 28.780 28.738 -0.092 0.000 0.981 181 Q HN 0.263 nan 8.270 nan 0.000 0.483 182 V N 0.156 120.017 119.914 -0.088 0.000 2.343 182 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 182 V C 2.040 177.924 176.094 -0.350 0.000 1.051 182 V CA 1.480 63.565 62.300 -0.358 0.000 1.036 182 V CB -0.116 31.239 31.823 -0.781 0.000 0.654 182 V HN 0.188 nan 8.190 nan 0.000 0.451 183 V N 0.455 120.272 119.914 -0.161 0.000 2.287 183 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 183 V C 2.334 178.393 176.094 -0.058 0.000 1.053 183 V CA 2.522 64.799 62.300 -0.038 0.000 1.027 183 V CB -0.815 31.031 31.823 0.040 0.000 0.646 183 V HN 0.592 nan 8.190 nan 0.000 0.447 184 D N -0.406 119.948 120.400 -0.076 0.000 2.219 184 D HA -0.048 4.592 4.640 -0.000 0.000 0.205 184 D C 2.030 178.268 176.300 -0.104 0.000 0.970 184 D CA 0.995 54.951 54.000 -0.073 0.000 0.851 184 D CB -0.104 40.656 40.800 -0.067 0.000 0.943 184 D HN 0.409 nan 8.370 nan 0.000 0.488 185 I N 1.000 121.473 120.570 -0.163 0.000 2.202 185 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 185 I C 2.425 178.459 176.117 -0.138 0.000 1.091 185 I CA 0.914 62.103 61.300 -0.185 0.000 1.368 185 I CB -0.126 37.699 38.000 -0.293 0.000 1.058 185 I HN -0.080 nan 8.210 nan 0.000 0.410 186 A N 0.776 123.512 122.820 -0.140 0.000 1.933 186 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 186 A C 2.348 179.917 177.584 -0.024 0.000 1.175 186 A CA 1.429 53.428 52.037 -0.064 0.000 0.628 186 A CB -0.570 18.437 19.000 0.011 0.000 0.814 186 A HN 0.323 nan 8.150 nan 0.000 0.444 187 R N -0.476 120.008 120.500 -0.026 0.000 2.152 187 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 187 R C 0.573 176.860 176.300 -0.022 0.000 1.117 187 R CA 1.286 57.377 56.100 -0.014 0.000 0.981 187 R CB -0.195 30.097 30.300 -0.014 0.000 0.870 187 R HN 0.409 nan 8.270 nan 0.000 0.451 188 D N 0.056 120.433 120.400 -0.039 0.000 2.339 188 D HA 0.082 4.722 4.640 -0.000 0.000 0.217 188 D C 0.281 176.562 176.300 -0.033 0.000 1.050 188 D CA 0.296 54.274 54.000 -0.037 0.000 0.856 188 D CB 0.268 41.037 40.800 -0.051 0.000 0.922 188 D HN 0.098 nan 8.370 nan 0.000 0.518 189 L N 1.016 122.221 121.223 -0.030 0.000 2.417 189 L HA 0.185 4.525 4.340 -0.000 0.000 0.268 189 L C 0.728 177.591 176.870 -0.012 0.000 1.158 189 L CA -0.147 54.679 54.840 -0.023 0.000 0.819 189 L CB 0.710 42.757 42.059 -0.020 0.000 1.112 189 L HN -0.344 nan 8.230 nan 0.000 0.458 190 K N 2.069 122.463 120.400 -0.009 0.000 2.267 190 K HA 0.526 4.846 4.320 -0.000 0.000 0.246 190 K C -2.408 174.192 176.600 -0.000 0.000 0.954 190 K CA -2.142 54.143 56.287 -0.004 0.000 0.824 190 K CB 1.202 33.699 32.500 -0.005 0.000 1.167 190 K HN 0.191 nan 8.250 nan 0.000 0.431 191 P HA 0.031 nan 4.420 nan 0.000 0.268 191 P C -0.092 177.211 177.300 0.006 0.000 1.205 191 P CA -0.144 62.960 63.100 0.006 0.000 0.771 191 P CB 0.471 32.175 31.700 0.007 0.000 0.858 192 S N 3.319 119.025 115.700 0.009 0.000 2.587 192 S HA 0.132 4.602 4.470 -0.000 0.000 0.260 192 S C -1.457 173.148 174.600 0.008 0.000 1.353 192 S CA -0.628 57.578 58.200 0.009 0.000 0.995 192 S CB -0.541 62.667 63.200 0.014 0.000 0.912 192 S HN 0.261 nan 8.310 nan 0.000 0.568 193 P HA -0.164 nan 4.420 nan 0.000 0.216 193 P C 1.276 178.581 177.300 0.007 0.000 1.154 193 P CA 1.638 64.742 63.100 0.007 0.000 0.865 193 P CB -0.120 31.584 31.700 0.007 0.000 0.789 194 R N -1.192 119.313 120.500 0.009 0.000 2.323 194 R HA 0.279 4.619 4.340 -0.000 0.000 0.198 194 R C 1.091 177.396 176.300 0.009 0.000 0.988 194 R CA 0.846 56.951 56.100 0.008 0.000 1.041 194 R CB -1.124 29.181 30.300 0.008 0.000 0.926 194 R HN 0.101 nan 8.270 nan 0.000 0.476 195 G N 0.065 108.870 108.800 0.009 0.000 2.165 195 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.226 195 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.226 195 G C -0.796 174.112 174.900 0.012 0.000 1.035 195 G CA -0.095 45.011 45.100 0.010 0.000 0.744 195 G HN 0.373 nan 8.290 nan 0.000 0.501 196 E N -0.605 119.604 120.200 0.015 0.000 2.288 196 E HA 0.515 4.865 4.350 -0.000 0.000 0.268 196 E C -0.039 176.572 176.600 0.018 0.000 0.885 196 E CA -0.963 55.448 56.400 0.019 0.000 0.767 196 E CB 1.816 31.530 29.700 0.024 0.000 1.220 196 E HN 0.199 nan 8.360 nan 0.000 0.427 197 L N 2.696 123.931 121.223 0.020 0.000 2.312 197 L HA 0.132 4.472 4.340 -0.000 0.000 0.287 197 L C 0.377 177.262 176.870 0.026 0.000 1.091 197 L CA -0.210 54.642 54.840 0.020 0.000 0.846 197 L CB 0.190 42.262 42.059 0.021 0.000 1.219 197 L HN 0.146 nan 8.230 nan 0.000 0.439 198 E N 2.803 123.016 120.200 0.022 0.000 2.259 198 E HA 0.031 4.381 4.350 -0.000 0.000 0.281 198 E C 0.853 177.463 176.600 0.017 0.000 1.027 198 E CA -0.301 56.115 56.400 0.027 0.000 0.838 198 E CB 2.293 32.011 29.700 0.029 0.000 1.066 198 E HN 0.443 nan 8.360 nan 0.000 0.401 199 I N 2.767 123.343 120.570 0.010 0.000 2.454 199 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 199 I C 1.778 177.885 176.117 -0.017 0.000 1.156 199 I CA 1.505 62.773 61.300 -0.052 0.000 1.433 199 I CB 0.040 37.916 38.000 -0.206 0.000 1.082 199 I HN 0.426 nan 8.210 nan 0.000 0.432 200 T N 0.057 114.631 114.554 0.033 0.000 2.951 200 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 200 T C 1.455 176.181 174.700 0.043 0.000 1.073 200 T CA 1.389 63.525 62.100 0.059 0.000 1.134 200 T CB -0.236 68.677 68.868 0.075 0.000 0.884 200 T HN 0.345 nan 8.240 nan 0.000 0.479 201 D N 0.799 121.213 120.400 0.023 0.000 2.149 201 D HA -0.007 4.633 4.640 -0.000 0.000 0.201 201 D C 2.259 178.559 176.300 0.001 0.000 0.972 201 D CA 0.477 54.483 54.000 0.009 0.000 0.835 201 D CB -0.432 40.367 40.800 -0.001 0.000 0.966 201 D HN 0.192 nan 8.370 nan 0.000 0.476 202 V N 1.872 121.778 119.914 -0.012 0.000 2.287 202 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 202 V C 2.029 178.201 176.094 0.130 0.000 1.053 202 V CA 1.572 63.855 62.300 -0.027 0.000 1.027 202 V CB -0.490 31.250 31.823 -0.137 0.000 0.646 202 V HN 0.173 nan 8.190 nan 0.000 0.447 203 N N 0.013 118.806 118.700 0.154 0.000 2.166 203 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 203 N C 1.964 177.575 175.510 0.167 0.000 1.019 203 N CA 1.352 54.532 53.050 0.216 0.000 0.856 203 N CB -0.454 38.127 38.487 0.158 0.000 0.993 203 N HN 0.454 nan 8.380 nan 0.000 0.426 204 R N 0.714 121.269 120.500 0.092 0.000 2.115 204 R HA 0.052 4.392 4.340 -0.000 0.000 0.230 204 R C 1.968 178.292 176.300 0.039 0.000 1.111 204 R CA 1.034 57.165 56.100 0.052 0.000 0.976 204 R CB -0.081 30.234 30.300 0.025 0.000 0.870 204 R HN 0.169 nan 8.270 nan 0.000 0.445 205 A N -0.061 122.769 122.820 0.015 0.000 1.902 205 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 205 A C 1.805 179.345 177.584 -0.074 0.000 1.181 205 A CA 1.165 53.161 52.037 -0.068 0.000 0.623 205 A CB -0.687 18.220 19.000 -0.155 0.000 0.818 205 A HN 0.441 nan 8.150 nan 0.000 0.443 206 Y N -1.134 119.163 120.300 -0.005 0.000 2.200 206 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 206 Y C 2.248 178.147 175.900 -0.003 0.000 1.137 206 Y CA 1.228 59.331 58.100 0.006 0.000 1.163 206 Y CB -0.346 38.137 38.460 0.038 0.000 0.988 206 Y HN 0.321 nan 8.280 nan 0.000 0.518 207 L N 0.743 122.061 121.223 0.158 0.000 2.043 207 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 207 L C 1.841 178.734 176.870 0.039 0.000 1.075 207 L CA 1.940 56.823 54.840 0.073 0.000 0.752 207 L CB -0.631 41.452 42.059 0.040 0.000 0.891 207 L HN 0.238 nan 8.230 nan 0.000 0.432 208 E N -0.990 119.225 120.200 0.024 0.000 2.418 208 E HA -0.132 4.218 4.350 -0.000 0.000 0.197 208 E C 1.682 178.281 176.600 -0.002 0.000 1.026 208 E CA 0.354 56.756 56.400 0.003 0.000 0.862 208 E CB -0.002 29.692 29.700 -0.010 0.000 0.799 208 E HN 0.513 nan 8.360 nan 0.000 0.518 209 R N -0.391 120.112 120.500 0.004 0.000 2.393 209 R HA 0.100 4.440 4.340 -0.000 0.000 0.244 209 R C 0.844 177.159 176.300 0.024 0.000 0.920 209 R CA 0.401 56.502 56.100 0.002 0.000 1.076 209 R CB 0.759 31.046 30.300 -0.021 0.000 1.119 209 R HN 0.148 nan 8.270 nan 0.000 0.524 210 G N 1.699 110.519 108.800 0.033 0.000 2.198 210 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 210 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 210 G C 0.358 175.286 174.900 0.046 0.000 1.025 210 G CA 0.270 45.389 45.100 0.032 0.000 0.769 210 G HN 0.435 nan 8.290 nan 0.000 0.507 211 Q N -1.450 118.403 119.800 0.088 0.000 2.135 211 Q HA 0.398 4.738 4.340 -0.000 0.000 0.222 211 Q C 0.150 176.212 176.000 0.103 0.000 0.808 211 Q CA -0.406 55.468 55.803 0.118 0.000 1.049 211 Q CB 1.010 29.880 28.738 0.220 0.000 1.168 211 Q HN 0.437 nan 8.270 nan 0.000 0.483 212 L N 1.078 122.338 121.223 0.062 0.000 2.280 212 L HA 0.402 4.742 4.340 -0.000 0.000 0.287 212 L C -0.478 176.355 176.870 -0.062 0.000 1.023 212 L CA -0.175 54.657 54.840 -0.013 0.000 0.819 212 L CB 1.800 43.877 42.059 0.029 0.000 1.212 212 L HN -0.119 nan 8.230 nan 0.000 0.420 213 S N 4.648 120.272 115.700 -0.128 0.000 2.457 213 S HA 0.659 5.129 4.470 -0.000 0.000 0.289 213 S C -0.720 173.769 174.600 -0.186 0.000 1.163 213 S CA -0.566 57.550 58.200 -0.140 0.000 1.078 213 S CB 0.826 63.923 63.200 -0.172 0.000 0.987 213 S HN 0.472 nan 8.310 nan 0.000 0.482 214 V N 6.081 125.926 119.914 -0.115 0.000 2.326 214 V HA 0.436 4.556 4.120 -0.000 0.000 0.281 214 V C -0.422 175.638 176.094 -0.056 0.000 1.015 214 V CA -0.713 61.533 62.300 -0.090 0.000 0.823 214 V CB 1.270 33.105 31.823 0.021 0.000 1.009 214 V HN 0.829 nan 8.190 nan 0.000 0.436 215 E N 4.374 124.474 120.200 -0.167 0.000 2.216 215 E HA 0.424 4.774 4.350 -0.000 0.000 0.279 215 E C -0.430 176.224 176.600 0.090 0.000 0.997 215 E CA -0.785 55.584 56.400 -0.051 0.000 0.817 215 E CB 2.343 32.005 29.700 -0.064 0.000 1.096 215 E HN 0.350 nan 8.360 nan 0.000 0.393 216 I N 2.817 123.428 120.570 0.068 0.000 2.517 216 I HA 0.082 4.252 4.170 -0.000 0.000 0.285 216 I C 0.727 176.979 176.117 0.226 0.000 1.106 216 I CA -0.049 61.315 61.300 0.107 0.000 1.402 216 I CB -0.194 37.781 38.000 -0.041 0.000 1.399 216 I HN 0.459 nan 8.210 nan 0.000 0.535 217 M N 6.217 126.005 119.600 0.314 0.000 2.108 217 M HA 0.398 4.878 4.480 -0.000 0.000 0.347 217 M C 0.649 177.227 176.300 0.464 0.000 1.326 217 M CA -0.206 55.300 55.300 0.343 0.000 1.126 217 M CB 0.454 33.204 32.600 0.251 0.000 1.606 217 M HN 0.717 nan 8.290 nan 0.000 0.462 218 G N 4.173 113.253 108.800 0.467 0.000 2.614 218 G HA2 0.058 4.018 3.960 -0.000 0.000 0.239 218 G HA3 0.058 4.018 3.960 -0.000 0.000 0.239 218 G C 0.764 175.835 174.900 0.285 0.000 1.240 218 G CA -0.610 44.673 45.100 0.304 0.000 0.842 218 G HN 1.006 nan 8.290 nan 0.000 0.584 219 R N 0.516 121.070 120.500 0.091 0.000 2.249 219 R HA -0.054 4.286 4.340 -0.000 0.000 0.230 219 R C 2.028 178.383 176.300 0.092 0.000 1.121 219 R CA 1.352 57.454 56.100 0.003 0.000 0.997 219 R CB -0.538 29.720 30.300 -0.070 0.000 0.867 219 R HN 0.509 nan 8.270 nan 0.000 0.465 220 G N 0.487 109.330 108.800 0.071 0.000 2.443 220 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.219 220 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.219 220 G C 0.031 174.951 174.900 0.034 0.000 1.131 220 G CA 0.202 45.304 45.100 0.004 0.000 0.775 220 G HN 0.297 nan 8.290 nan 0.000 0.547 221 Y N 0.201 120.642 120.300 0.235 0.000 2.307 221 Y HA 0.523 5.073 4.550 -0.000 0.000 0.324 221 Y C 0.615 176.712 175.900 0.327 0.000 1.238 221 Y CA -0.700 57.549 58.100 0.249 0.000 1.280 221 Y CB 1.337 39.925 38.460 0.213 0.000 1.248 221 Y HN 0.106 nan 8.280 nan 0.000 0.508 222 A N 2.705 125.767 122.820 0.403 0.000 2.274 222 A HA 0.423 4.743 4.320 -0.000 0.000 0.309 222 A C -1.729 175.843 177.584 -0.020 0.000 1.226 222 A CA -0.407 51.726 52.037 0.161 0.000 0.853 222 A CB -0.089 18.873 19.000 -0.064 0.000 1.146 222 A HN 0.799 nan 8.150 nan 0.000 0.518 223 W N 4.722 125.737 121.300 -0.475 0.000 2.499 223 W HA 0.629 5.289 4.660 0.000 0.000 0.320 223 W C -2.047 174.110 176.519 -0.602 0.000 1.010 223 W CA -0.686 56.179 57.345 -0.800 0.000 1.267 223 W CB 0.829 29.523 29.460 -1.276 0.000 1.316 223 W HN 0.553 nan 8.180 nan 0.000 0.431 224 L N 5.530 126.135 121.223 -1.030 0.000 2.341 224 L HA 0.598 4.938 4.340 -0.000 0.000 0.267 224 L C -0.557 175.763 176.870 -0.915 0.000 1.009 224 L CA -1.074 53.234 54.840 -0.885 0.000 0.819 224 L CB 2.324 44.027 42.059 -0.594 0.000 1.323 224 L HN 0.524 nan 8.230 nan 0.000 0.425 225 D N -2.190 117.798 120.400 -0.686 0.000 2.575 225 D HA 0.324 4.964 4.640 -0.000 0.000 0.236 225 D C 0.105 176.249 176.300 -0.261 0.000 1.075 225 D CA -0.577 53.165 54.000 -0.430 0.000 0.860 225 D CB 1.941 42.534 40.800 -0.345 0.000 1.475 225 D HN 0.518 nan 8.370 nan 0.000 0.474 226 T N -1.103 113.347 114.554 -0.173 0.000 3.287 226 T HA 0.294 4.644 4.350 -0.000 0.000 0.253 226 T C 1.587 176.232 174.700 -0.092 0.000 0.975 226 T CA -0.167 61.860 62.100 -0.121 0.000 0.912 226 T CB -0.278 68.537 68.868 -0.088 0.000 1.071 226 T HN 0.540 nan 8.240 nan 0.000 0.578 227 G N 1.855 110.595 108.800 -0.100 0.000 2.448 227 G HA2 0.098 4.058 3.960 -0.000 0.000 0.219 227 G HA3 0.098 4.058 3.960 -0.000 0.000 0.219 227 G C 0.797 175.616 174.900 -0.134 0.000 1.127 227 G CA 0.973 46.018 45.100 -0.093 0.000 0.766 227 G HN 0.811 nan 8.290 nan 0.000 0.552 228 T N -5.031 109.438 114.554 -0.142 0.000 2.887 228 T HA 0.448 4.798 4.350 -0.000 0.000 0.292 228 T C 0.905 175.518 174.700 -0.144 0.000 1.087 228 T CA -0.667 61.313 62.100 -0.200 0.000 1.009 228 T CB 1.585 70.370 68.868 -0.138 0.000 1.203 228 T HN 0.055 nan 8.240 nan 0.000 0.518 229 H N 0.733 119.785 119.070 -0.030 0.000 2.319 229 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 229 H C 1.586 176.898 175.328 -0.027 0.000 1.092 229 H CA 2.091 58.125 56.048 -0.022 0.000 1.302 229 H CB -0.260 29.494 29.762 -0.014 0.000 1.373 229 H HN 0.660 nan 8.280 nan 0.000 0.497 230 D N 0.181 120.638 120.400 0.095 0.000 2.144 230 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 230 D C 2.304 178.600 176.300 -0.007 0.000 0.984 230 D CA 1.590 55.611 54.000 0.036 0.000 0.834 230 D CB -0.198 40.612 40.800 0.017 0.000 0.955 230 D HN 0.429 nan 8.370 nan 0.000 0.465 231 S N 0.251 115.928 115.700 -0.038 0.000 2.436 231 S HA -0.067 4.403 4.470 -0.000 0.000 0.228 231 S C 1.987 176.538 174.600 -0.083 0.000 1.014 231 S CA 0.117 58.269 58.200 -0.080 0.000 0.950 231 S CB -0.307 62.824 63.200 -0.116 0.000 0.784 231 S HN 0.152 nan 8.310 nan 0.000 0.504 232 L N 1.114 122.308 121.223 -0.049 0.000 2.056 232 L HA 0.149 4.489 4.340 -0.000 0.000 0.207 232 L C 2.207 179.067 176.870 -0.017 0.000 1.078 232 L CA 1.404 56.223 54.840 -0.036 0.000 0.749 232 L CB -0.935 41.125 42.059 0.001 0.000 0.901 232 L HN 0.367 nan 8.230 nan 0.000 0.433 233 L N -0.033 121.192 121.223 0.005 0.000 2.012 233 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 233 L C 2.413 179.280 176.870 -0.004 0.000 1.073 233 L CA 1.949 56.795 54.840 0.010 0.000 0.748 233 L CB -0.906 41.163 42.059 0.017 0.000 0.891 233 L HN 0.434 nan 8.230 nan 0.000 0.431 234 E N -0.711 119.476 120.200 -0.022 0.000 2.110 234 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 234 E C 2.097 178.681 176.600 -0.027 0.000 0.988 234 E CA 1.054 57.439 56.400 -0.025 0.000 0.804 234 E CB -0.236 29.435 29.700 -0.049 0.000 0.745 234 E HN 0.662 nan 8.360 nan 0.000 0.458 235 A N 1.072 123.848 122.820 -0.074 0.000 1.929 235 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 235 A C 2.383 179.950 177.584 -0.029 0.000 1.176 235 A CA 1.408 53.384 52.037 -0.102 0.000 0.628 235 A CB -0.842 18.041 19.000 -0.196 0.000 0.816 235 A HN 0.342 nan 8.150 nan 0.000 0.444 236 G N -0.585 108.208 108.800 -0.012 0.000 2.421 236 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 236 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 236 G C 1.592 176.464 174.900 -0.047 0.000 1.171 236 G CA 1.043 46.163 45.100 0.033 0.000 0.775 236 G HN 0.612 nan 8.290 nan 0.000 0.543 237 Q N -0.867 118.912 119.800 -0.036 0.000 2.084 237 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 237 Q C 2.215 178.161 176.000 -0.090 0.000 0.978 237 Q CA 1.267 57.022 55.803 -0.080 0.000 0.844 237 Q CB -0.296 28.426 28.738 -0.026 0.000 0.898 237 Q HN 0.498 nan 8.270 nan 0.000 0.426 238 F N 1.044 120.896 119.950 -0.163 0.000 2.069 238 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 238 F C 1.880 177.551 175.800 -0.215 0.000 1.113 238 F CA 1.160 59.061 58.000 -0.165 0.000 1.214 238 F CB -0.057 38.856 39.000 -0.145 0.000 0.978 238 F HN 0.018 nan 8.300 nan 0.000 0.474 239 I N 0.558 121.097 120.570 -0.052 0.000 2.226 239 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 239 I C 2.732 178.650 176.117 -0.331 0.000 1.100 239 I CA 1.489 62.708 61.300 -0.135 0.000 1.374 239 I CB -2.153 35.883 38.000 0.061 0.000 1.057 239 I HN 0.231 nan 8.210 nan 0.000 0.413 240 A N 0.242 122.711 122.820 -0.584 0.000 1.933 240 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 240 A C 2.443 179.739 177.584 -0.480 0.000 1.175 240 A CA 2.358 53.827 52.037 -0.946 0.000 0.628 240 A CB -1.027 17.219 19.000 -1.256 0.000 0.814 240 A HN 0.404 nan 8.150 nan 0.000 0.444 241 T N 0.289 114.614 114.554 -0.382 0.000 2.737 241 T HA -0.050 4.300 4.350 -0.000 0.000 0.265 241 T C 1.825 176.352 174.700 -0.288 0.000 1.038 241 T CA 1.415 63.337 62.100 -0.297 0.000 1.144 241 T CB -0.338 68.355 68.868 -0.291 0.000 0.866 241 T HN 0.362 nan 8.240 nan 0.000 0.434 242 L N 0.644 121.642 121.223 -0.374 0.000 2.027 242 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 242 L C 2.767 179.527 176.870 -0.185 0.000 1.074 242 L CA 1.419 56.074 54.840 -0.309 0.000 0.745 242 L CB -0.515 41.281 42.059 -0.438 0.000 0.898 242 L HN 0.327 nan 8.230 nan 0.000 0.433 243 E N -0.046 120.049 120.200 -0.175 0.000 2.077 243 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 243 E C 1.856 178.415 176.600 -0.067 0.000 0.989 243 E CA 1.030 57.375 56.400 -0.093 0.000 0.800 243 E CB -0.148 29.539 29.700 -0.022 0.000 0.746 243 E HN 0.507 nan 8.360 nan 0.000 0.452 244 N N 0.816 119.464 118.700 -0.087 0.000 2.331 244 N HA -0.120 4.620 4.740 -0.000 0.000 0.180 244 N C 1.875 177.355 175.510 -0.051 0.000 1.019 244 N CA 0.682 53.699 53.050 -0.055 0.000 0.881 244 N CB -0.056 38.394 38.487 -0.062 0.000 0.972 244 N HN 0.012 nan 8.380 nan 0.000 0.435 245 R N 1.578 122.035 120.500 -0.073 0.000 2.073 245 R HA 0.045 4.385 4.340 -0.000 0.000 0.229 245 R C 1.853 178.136 176.300 -0.028 0.000 1.120 245 R CA 1.466 57.533 56.100 -0.055 0.000 0.967 245 R CB -0.189 30.065 30.300 -0.077 0.000 0.862 245 R HN 0.265 nan 8.270 nan 0.000 0.436 246 Q N -1.387 118.398 119.800 -0.026 0.000 2.354 246 Q HA 0.198 4.538 4.340 -0.000 0.000 0.203 246 Q C 0.729 176.744 176.000 0.026 0.000 0.933 246 Q CA 0.597 56.405 55.803 0.008 0.000 0.901 246 Q CB 0.598 29.349 28.738 0.022 0.000 1.007 246 Q HN 0.589 nan 8.270 nan 0.000 0.495 247 G N 1.281 110.089 108.800 0.014 0.000 2.168 247 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 247 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 247 G C -0.131 174.817 174.900 0.080 0.000 0.997 247 G CA 0.305 45.428 45.100 0.038 0.000 0.708 247 G HN 0.210 nan 8.290 nan 0.000 0.520 248 L N -0.742 120.501 121.223 0.034 0.000 2.354 248 L HA 0.598 4.938 4.340 -0.000 0.000 0.269 248 L C 0.389 177.175 176.870 -0.141 0.000 1.005 248 L CA -1.107 53.766 54.840 0.055 0.000 0.819 248 L CB 1.866 44.005 42.059 0.133 0.000 1.311 248 L HN -0.065 nan 8.230 nan 0.000 0.423 249 K N 1.267 121.470 120.400 -0.329 0.000 2.110 249 K HA 0.538 4.858 4.320 -0.000 0.000 0.263 249 K C -0.967 175.637 176.600 0.007 0.000 0.975 249 K CA -0.773 55.350 56.287 -0.272 0.000 0.895 249 K CB 2.488 34.628 32.500 -0.600 0.000 1.060 249 K HN 0.222 nan 8.250 nan 0.000 0.448 250 V N 1.875 121.838 119.914 0.082 0.000 2.546 250 V HA 0.198 4.318 4.120 -0.000 0.000 0.284 250 V C 0.573 176.751 176.094 0.141 0.000 1.050 250 V CA 0.047 62.474 62.300 0.210 0.000 0.981 250 V CB 0.791 32.760 31.823 0.243 0.000 0.990 250 V HN 1.042 nan 8.190 nan 0.000 0.474 251 A N 3.593 126.502 122.820 0.148 0.000 2.791 251 A HA -0.205 4.115 4.320 -0.000 0.000 0.292 251 A C 0.449 178.016 177.584 -0.029 0.000 1.487 251 A CA 0.520 52.560 52.037 0.006 0.000 0.760 251 A CB -2.211 16.670 19.000 -0.199 0.000 1.031 251 A HN 0.834 nan 8.150 nan 0.000 0.503 252 C N 0.390 119.705 119.300 0.025 0.000 2.416 252 C HA 0.380 4.840 4.460 -0.000 0.000 0.355 252 C C -0.047 174.835 174.990 -0.180 0.000 1.211 252 C CA -0.391 58.639 59.018 0.020 0.000 1.699 252 C CB -0.039 27.715 27.740 0.024 0.000 2.310 252 C HN 0.585 nan 8.230 nan 0.000 0.539 253 P HA -0.120 nan 4.420 nan 0.000 0.218 253 P C 1.156 178.079 177.300 -0.629 0.000 1.148 253 P CA 1.346 64.056 63.100 -0.649 0.000 0.822 253 P CB 0.284 31.184 31.700 -1.334 0.000 0.784 254 E N -0.267 119.534 120.200 -0.666 0.000 2.077 254 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 254 E C 2.074 178.558 176.600 -0.194 0.000 0.989 254 E CA 1.204 57.344 56.400 -0.433 0.000 0.800 254 E CB -0.647 28.904 29.700 -0.247 0.000 0.746 254 E HN 0.423 nan 8.360 nan 0.000 0.452 255 E N 0.597 120.704 120.200 -0.156 0.000 2.051 255 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 255 E C 1.998 178.559 176.600 -0.065 0.000 0.991 255 E CA 1.145 57.501 56.400 -0.074 0.000 0.799 255 E CB -0.121 29.560 29.700 -0.031 0.000 0.748 255 E HN 0.244 nan 8.360 nan 0.000 0.449 256 I N 1.063 121.558 120.570 -0.125 0.000 2.226 256 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 256 I C 2.598 178.550 176.117 -0.276 0.000 1.100 256 I CA 1.034 62.221 61.300 -0.187 0.000 1.374 256 I CB -0.324 37.579 38.000 -0.161 0.000 1.057 256 I HN 0.221 nan 8.210 nan 0.000 0.413 257 A N 0.130 122.856 122.820 -0.157 0.000 1.902 257 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 257 A C 2.307 179.860 177.584 -0.052 0.000 1.181 257 A CA 1.699 53.712 52.037 -0.040 0.000 0.623 257 A CB -1.020 18.072 19.000 0.154 0.000 0.818 257 A HN 0.509 nan 8.150 nan 0.000 0.443 258 Y N 0.613 120.833 120.300 -0.133 0.000 2.114 258 Y HA -0.168 4.382 4.550 -0.000 0.000 0.284 258 Y C 2.486 178.287 175.900 -0.165 0.000 1.143 258 Y CA 1.967 60.000 58.100 -0.112 0.000 1.135 258 Y CB -0.400 37.994 38.460 -0.111 0.000 0.980 258 Y HN 0.257 nan 8.280 nan 0.000 0.499 259 R N -0.148 120.209 120.500 -0.239 0.000 2.120 259 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 259 R C 1.936 177.991 176.300 -0.409 0.000 1.123 259 R CA 1.564 57.456 56.100 -0.346 0.000 0.975 259 R CB -0.272 29.885 30.300 -0.238 0.000 0.866 259 R HN 0.541 nan 8.270 nan 0.000 0.446 260 Q N 0.511 119.991 119.800 -0.532 0.000 2.444 260 Q HA 0.028 4.368 4.340 -0.000 0.000 0.206 260 Q C -0.067 175.609 176.000 -0.540 0.000 0.948 260 Q CA 0.207 55.572 55.803 -0.731 0.000 0.946 260 Q CB 0.564 28.370 28.738 -1.553 0.000 1.027 260 Q HN 0.129 nan 8.270 nan 0.000 0.513 261 K N -1.530 118.672 120.400 -0.331 0.000 3.339 261 K HA -0.167 4.153 4.320 -0.000 0.000 0.299 261 K C 0.125 176.823 176.600 0.163 0.000 1.270 261 K CA 0.780 57.006 56.287 -0.101 0.000 0.875 261 K CB -1.977 30.485 32.500 -0.064 0.000 1.298 261 K HN 0.360 nan 8.250 nan 0.000 0.485 262 W N 1.034 122.336 121.300 0.003 0.000 2.576 262 W HA 0.247 4.907 4.660 -0.000 0.000 0.270 262 W C 1.496 178.057 176.519 0.071 0.000 1.255 262 W CA 0.343 57.711 57.345 0.038 0.000 1.314 262 W CB -0.134 29.355 29.460 0.049 0.000 1.101 262 W HN 0.288 nan 8.180 nan 0.000 0.595 263 I N -0.805 119.940 120.570 0.292 0.000 2.828 263 I HA 0.463 4.633 4.170 -0.000 0.000 0.302 263 I C -0.340 175.919 176.117 0.238 0.000 1.101 263 I CA -1.221 60.224 61.300 0.242 0.000 1.031 263 I CB 2.097 40.249 38.000 0.254 0.000 1.231 263 I HN -0.278 nan 8.210 nan 0.000 0.427 264 D N 3.942 124.463 120.400 0.202 0.000 2.529 264 D HA 0.520 5.160 4.640 -0.000 0.000 0.273 264 D C 1.152 177.619 176.300 0.277 0.000 1.197 264 D CA -0.263 53.869 54.000 0.220 0.000 1.070 264 D CB 1.050 41.930 40.800 0.133 0.000 1.134 264 D HN 0.673 nan 8.370 nan 0.000 0.590 265 A N -0.130 122.866 122.820 0.292 0.000 1.908 265 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 265 A C 2.175 179.767 177.584 0.013 0.000 1.181 265 A CA 2.647 54.765 52.037 0.135 0.000 0.627 265 A CB -1.499 17.581 19.000 0.134 0.000 0.818 265 A HN 0.691 nan 8.150 nan 0.000 0.445 266 A N -0.800 122.050 122.820 0.050 0.000 1.933 266 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 266 A C 2.121 179.725 177.584 0.033 0.000 1.175 266 A CA 1.686 53.742 52.037 0.031 0.000 0.628 266 A CB -0.515 18.509 19.000 0.041 0.000 0.814 266 A HN 0.680 nan 8.150 nan 0.000 0.444 267 Q N -1.182 118.654 119.800 0.059 0.000 2.083 267 Q HA -0.076 4.264 4.340 -0.000 0.000 0.198 267 Q C 2.070 178.103 176.000 0.055 0.000 0.969 267 Q CA 1.212 57.060 55.803 0.076 0.000 0.838 267 Q CB -0.312 28.495 28.738 0.115 0.000 0.900 267 Q HN 0.544 nan 8.270 nan 0.000 0.436 268 L N 1.446 122.670 121.223 0.002 0.000 2.042 268 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 268 L C 2.133 178.958 176.870 -0.077 0.000 1.076 268 L CA 1.939 56.725 54.840 -0.090 0.000 0.749 268 L CB -0.477 41.368 42.059 -0.356 0.000 0.893 268 L HN 0.205 nan 8.230 nan 0.000 0.432 269 E N -0.673 119.482 120.200 -0.074 0.000 2.085 269 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 269 E C 2.252 178.850 176.600 -0.003 0.000 0.994 269 E CA 1.343 57.713 56.400 -0.049 0.000 0.801 269 E CB -0.121 29.555 29.700 -0.041 0.000 0.743 269 E HN 0.449 nan 8.360 nan 0.000 0.453 270 K N 0.280 120.692 120.400 0.020 0.000 2.147 270 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 270 K C 2.123 178.763 176.600 0.067 0.000 1.049 270 K CA 0.881 57.193 56.287 0.042 0.000 0.936 270 K CB -0.020 32.510 32.500 0.049 0.000 0.722 270 K HN 0.205 nan 8.250 nan 0.000 0.446 271 L N 0.042 121.317 121.223 0.085 0.000 2.093 271 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 271 L C 2.496 179.439 176.870 0.122 0.000 1.085 271 L CA 1.077 56.000 54.840 0.139 0.000 0.755 271 L CB -0.402 41.775 42.059 0.197 0.000 0.904 271 L HN 0.192 nan 8.230 nan 0.000 0.435 272 A N -0.063 122.797 122.820 0.067 0.000 2.016 272 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 272 A C 2.561 180.183 177.584 0.064 0.000 1.162 272 A CA 1.162 53.236 52.037 0.062 0.000 0.662 272 A CB -0.466 18.533 19.000 -0.003 0.000 0.812 272 A HN 0.345 nan 8.150 nan 0.000 0.450 273 A N 0.900 123.750 122.820 0.049 0.000 1.873 273 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 273 A C 0.130 177.744 177.584 0.051 0.000 1.193 273 A CA 2.074 54.136 52.037 0.042 0.000 0.629 273 A CB -1.794 17.226 19.000 0.034 0.000 0.826 273 A HN 0.471 nan 8.150 nan 0.000 0.447 274 P HA 0.069 nan 4.420 nan 0.000 0.237 274 P C 0.578 177.920 177.300 0.071 0.000 1.178 274 P CA 0.668 63.804 63.100 0.060 0.000 0.766 274 P CB 0.031 31.769 31.700 0.065 0.000 0.876 275 L N -2.203 119.077 121.223 0.095 0.000 2.808 275 L HA 0.356 4.696 4.340 -0.000 0.000 0.246 275 L C 1.884 178.816 176.870 0.102 0.000 1.153 275 L CA -0.029 54.880 54.840 0.116 0.000 0.956 275 L CB -0.295 41.884 42.059 0.199 0.000 1.270 275 L HN -0.159 nan 8.230 nan 0.000 0.528 276 A N -0.003 122.861 122.820 0.073 0.000 2.172 276 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 276 A C 2.128 179.741 177.584 0.049 0.000 1.154 276 A CA 1.092 53.163 52.037 0.056 0.000 0.701 276 A CB -0.114 18.909 19.000 0.038 0.000 0.789 276 A HN 0.103 nan 8.150 nan 0.000 0.465 277 K N 0.377 120.805 120.400 0.048 0.000 2.305 277 K HA -0.006 4.314 4.320 -0.000 0.000 0.199 277 K C 0.304 176.929 176.600 0.042 0.000 1.047 277 K CA 0.745 57.055 56.287 0.037 0.000 0.976 277 K CB -0.347 32.170 32.500 0.029 0.000 0.765 277 K HN 0.849 nan 8.250 nan 0.000 0.474 278 N N -2.169 116.566 118.700 0.059 0.000 2.471 278 N HA 0.221 4.961 4.740 -0.000 0.000 0.288 278 N C 1.191 176.755 175.510 0.090 0.000 1.220 278 N CA -0.172 52.916 53.050 0.063 0.000 0.893 278 N CB 0.416 38.938 38.487 0.059 0.000 1.256 278 N HN -0.157 nan 8.380 nan 0.000 0.534 279 G N -0.714 108.137 108.800 0.084 0.000 2.469 279 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.220 279 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.220 279 G C 0.955 175.943 174.900 0.147 0.000 1.136 279 G CA 0.891 46.046 45.100 0.092 0.000 0.759 279 G HN 0.656 nan 8.290 nan 0.000 0.562 280 Y N 1.506 121.837 120.300 0.052 0.000 2.163 280 Y HA 0.040 4.589 4.550 -0.000 0.000 0.288 280 Y C 2.871 178.852 175.900 0.135 0.000 1.136 280 Y CA 1.621 59.778 58.100 0.094 0.000 1.147 280 Y CB -0.379 38.119 38.460 0.064 0.000 0.987 280 Y HN 0.146 nan 8.280 nan 0.000 0.509 281 G N -0.582 108.379 108.800 0.268 0.000 2.418 281 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 281 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 281 G C 1.382 176.327 174.900 0.074 0.000 1.158 281 G CA 0.981 46.177 45.100 0.159 0.000 0.771 281 G HN 0.474 nan 8.290 nan 0.000 0.545 282 Q N -0.982 118.866 119.800 0.080 0.000 2.135 282 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 282 Q C 2.232 178.256 176.000 0.039 0.000 0.981 282 Q CA 1.489 57.322 55.803 0.050 0.000 0.856 282 Q CB -0.352 28.423 28.738 0.061 0.000 0.902 282 Q HN 0.618 nan 8.270 nan 0.000 0.425 283 Y N 1.320 121.574 120.300 -0.076 0.000 2.145 283 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 283 Y C 1.785 177.591 175.900 -0.157 0.000 1.145 283 Y CA 1.412 59.434 58.100 -0.128 0.000 1.148 283 Y CB -0.254 38.085 38.460 -0.201 0.000 0.981 283 Y HN 0.012 nan 8.280 nan 0.000 0.507 284 L N 0.035 121.093 121.223 -0.276 0.000 2.042 284 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 284 L C 2.447 179.145 176.870 -0.287 0.000 1.076 284 L CA 1.820 56.465 54.840 -0.326 0.000 0.749 284 L CB -0.647 41.319 42.059 -0.155 0.000 0.893 284 L HN 0.210 nan 8.230 nan 0.000 0.432 285 K N -0.041 120.252 120.400 -0.177 0.000 2.057 285 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 285 K C 2.213 178.710 176.600 -0.172 0.000 1.049 285 K CA 1.212 57.411 56.287 -0.147 0.000 0.931 285 K CB -0.227 32.226 32.500 -0.077 0.000 0.714 285 K HN 0.204 nan 8.250 nan 0.000 0.440 286 R N 1.503 121.895 120.500 -0.181 0.000 2.127 286 R HA -0.081 4.258 4.340 -0.000 0.000 0.238 286 R C 2.138 178.305 176.300 -0.221 0.000 1.134 286 R CA 0.923 56.923 56.100 -0.168 0.000 0.975 286 R CB -0.221 29.998 30.300 -0.135 0.000 0.865 286 R HN 0.138 nan 8.270 nan 0.000 0.447 287 L N 0.657 121.674 121.223 -0.344 0.000 2.353 287 L HA -0.171 4.169 4.340 -0.000 0.000 0.220 287 L C 2.028 178.764 176.870 -0.222 0.000 1.133 287 L CA 0.829 55.476 54.840 -0.321 0.000 0.798 287 L CB -0.218 41.580 42.059 -0.435 0.000 0.922 287 L HN 0.330 nan 8.230 nan 0.000 0.445 288 L N -0.766 120.315 121.223 -0.237 0.000 2.240 288 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 288 L C 2.140 178.964 176.870 -0.076 0.000 1.106 288 L CA 1.379 56.115 54.840 -0.173 0.000 0.793 288 L CB -0.310 41.639 42.059 -0.182 0.000 0.927 288 L HN 0.369 nan 8.230 nan 0.000 0.446 289 T N -4.869 109.635 114.554 -0.084 0.000 3.085 289 T HA 0.153 4.503 4.350 -0.000 0.000 0.264 289 T C 0.341 175.007 174.700 -0.057 0.000 1.019 289 T CA -0.344 61.722 62.100 -0.055 0.000 0.910 289 T CB 0.316 69.155 68.868 -0.049 0.000 1.059 289 T HN 0.134 nan 8.240 nan 0.000 0.542 290 E N 1.281 121.435 120.200 -0.076 0.000 2.222 290 E HA 0.400 4.750 4.350 -0.000 0.000 0.267 290 E C -1.161 175.369 176.600 -0.116 0.000 0.884 290 E CA -0.587 55.761 56.400 -0.087 0.000 0.764 290 E CB 1.677 31.322 29.700 -0.091 0.000 1.169 290 E HN 0.073 nan 8.360 nan 0.000 0.413 291 T N 2.792 117.247 114.554 -0.165 0.000 2.761 291 T HA 0.260 4.610 4.350 -0.000 0.000 0.296 291 T C -0.481 173.962 174.700 -0.429 0.000 0.934 291 T CA -0.357 61.571 62.100 -0.287 0.000 1.091 291 T CB 0.668 69.335 68.868 -0.334 0.000 0.896 291 T HN 0.167 nan 8.240 nan 0.000 0.515 292 V N 5.188 124.884 119.914 -0.363 0.000 2.409 292 V HA 0.378 4.498 4.120 -0.000 0.000 0.291 292 V C -0.548 175.378 176.094 -0.282 0.000 1.020 292 V CA -1.028 61.100 62.300 -0.285 0.000 0.848 292 V CB 0.505 32.266 31.823 -0.104 0.000 0.990 292 V HN 0.806 nan 8.190 nan 0.000 0.430 293 Y N 0.000 120.311 120.300 0.018 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 293 Y CA 0.000 58.111 58.100 0.018 0.000 1.940 293 Y CB 0.000 38.473 38.460 0.021 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758