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 1g0r_1_E 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 0.000 176.609 176.600 0.014 0.000 0.988 2 K CA 0.000 56.289 56.287 0.004 0.000 0.838 2 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 3 R N 3.603 124.127 120.500 0.039 0.000 2.294 3 R HA 0.417 4.756 4.340 -0.001 0.000 0.319 3 R C -0.577 175.751 176.300 0.047 0.000 0.984 3 R CA -0.716 55.422 56.100 0.062 0.000 0.861 3 R CB 0.939 31.309 30.300 0.117 0.000 1.104 3 R HN 0.564 nan 8.270 nan 0.000 0.451 4 K N 1.432 121.857 120.400 0.041 0.000 2.098 4 K HA 0.363 4.682 4.320 -0.001 0.000 0.261 4 K C -0.023 176.686 176.600 0.183 0.000 0.987 4 K CA -0.611 55.721 56.287 0.074 0.000 0.916 4 K CB 1.875 34.310 32.500 -0.109 0.000 1.039 4 K HN 0.688 nan 8.250 nan 0.000 0.455 5 G N 1.698 110.634 108.800 0.226 0.000 2.420 5 G HA2 0.640 4.600 3.960 -0.001 0.000 0.331 5 G HA3 0.640 4.600 3.960 -0.001 0.000 0.331 5 G C -0.700 174.256 174.900 0.093 0.000 1.168 5 G CA -0.677 44.500 45.100 0.129 0.000 0.936 5 G HN 0.454 nan 8.290 nan 0.000 0.479 6 I N 1.077 121.645 120.570 -0.003 0.000 2.509 6 I HA 0.372 4.541 4.170 -0.001 0.000 0.293 6 I C -0.538 175.516 176.117 -0.104 0.000 1.020 6 I CA -0.729 60.492 61.300 -0.132 0.000 1.088 6 I CB 2.423 40.312 38.000 -0.185 0.000 1.267 6 I HN 0.188 nan 8.210 nan 0.000 0.430 7 I N 6.341 126.826 120.570 -0.141 0.000 2.330 7 I HA 0.228 4.398 4.170 -0.001 0.000 0.289 7 I C -0.621 175.420 176.117 -0.127 0.000 1.001 7 I CA -0.741 60.504 61.300 -0.092 0.000 1.193 7 I CB 1.635 39.585 38.000 -0.083 0.000 1.345 7 I HN 0.296 nan 8.210 nan 0.000 0.461 8 L N 7.356 128.536 121.223 -0.071 0.000 2.295 8 L HA 0.465 4.804 4.340 -0.001 0.000 0.288 8 L C 0.521 177.358 176.870 -0.056 0.000 1.079 8 L CA 0.339 55.135 54.840 -0.074 0.000 0.830 8 L CB 0.767 42.809 42.059 -0.029 0.000 1.200 8 L HN 0.719 nan 8.230 nan 0.000 0.438 9 A N 3.905 126.651 122.820 -0.123 0.000 2.795 9 A HA 0.716 5.035 4.320 -0.001 0.000 0.282 9 A C 0.491 178.041 177.584 -0.058 0.000 0.964 9 A CA 0.164 52.125 52.037 -0.126 0.000 1.045 9 A CB -0.260 18.541 19.000 -0.331 0.000 1.174 9 A HN 0.747 nan 8.150 nan 0.000 0.493 10 G N -0.581 108.212 108.800 -0.012 0.000 3.194 10 G HA2 0.758 4.717 3.960 -0.001 0.000 0.160 10 G HA3 0.758 4.717 3.960 -0.001 0.000 0.160 10 G C 0.445 175.374 174.900 0.048 0.000 1.267 10 G CA -0.377 44.745 45.100 0.038 0.000 0.962 10 G HN 1.742 nan 8.290 nan 0.000 0.612 11 G N -2.006 106.816 108.800 0.037 0.000 2.484 11 G HA2 0.322 4.281 3.960 -0.001 0.000 0.685 11 G HA3 0.322 4.281 3.960 -0.001 0.000 0.685 11 G C 0.743 175.650 174.900 0.012 0.000 1.294 11 G CA 0.512 45.626 45.100 0.023 0.000 0.879 11 G HN 1.590 nan 8.290 nan 0.000 0.646 12 S N -0.110 115.584 115.700 -0.010 0.000 2.451 12 S HA -0.087 4.382 4.470 -0.001 0.000 0.272 12 S C 2.889 177.449 174.600 -0.066 0.000 1.136 12 S CA 4.246 62.423 58.200 -0.038 0.000 1.209 12 S CB -0.723 62.441 63.200 -0.061 0.000 1.130 12 S HN 2.943 nan 8.310 nan 0.000 0.440 13 G N -0.880 107.864 108.800 -0.093 0.000 5.005 13 G HA2 -0.437 3.522 3.960 -0.001 0.000 0.251 13 G HA3 -0.437 3.522 3.960 -0.001 0.000 0.251 13 G C 1.657 176.278 174.900 -0.465 0.000 1.536 13 G CA 1.638 46.645 45.100 -0.155 0.000 1.060 13 G HN 1.598 nan 8.290 nan 0.000 0.683 14 T N 0.399 114.532 114.554 -0.702 0.000 2.996 14 T HA -0.443 3.906 4.350 -0.001 0.000 0.248 14 T C 2.037 176.457 174.700 -0.466 0.000 1.016 14 T CA 3.096 64.721 62.100 -0.793 0.000 1.171 14 T CB -0.610 68.100 68.868 -0.264 0.000 0.811 14 T HN 1.149 nan 8.240 nan 0.000 0.502 15 R N 1.674 122.005 120.500 -0.282 0.000 2.096 15 R HA 0.042 4.382 4.340 -0.001 0.000 0.229 15 R C 2.368 178.582 176.300 -0.142 0.000 1.134 15 R CA 1.903 57.899 56.100 -0.173 0.000 0.917 15 R CB -0.675 29.534 30.300 -0.153 0.000 0.832 15 R HN 0.553 nan 8.270 nan 0.000 0.430 16 L N 0.997 122.145 121.223 -0.125 0.000 2.627 16 L HA 0.114 4.453 4.340 -0.001 0.000 0.233 16 L C 0.240 177.273 176.870 0.271 0.000 1.144 16 L CA -0.328 54.499 54.840 -0.023 0.000 0.892 16 L CB -0.821 41.238 42.059 0.000 0.000 1.039 16 L HN 0.371 nan 8.230 nan 0.000 0.442 17 H N 1.627 120.740 119.070 0.072 0.000 3.134 17 H HA -0.065 4.491 4.556 -0.001 0.000 0.326 17 H C -1.273 174.124 175.328 0.115 0.000 1.017 17 H CA -1.074 55.021 56.048 0.077 0.000 1.359 17 H CB 0.524 30.311 29.762 0.043 0.000 1.300 17 H HN 0.042 nan 8.280 nan 0.000 0.596 18 P HA 0.046 nan 4.420 nan 0.000 0.249 18 P C 1.063 178.392 177.300 0.047 0.000 1.229 18 P CA 0.524 63.626 63.100 0.003 0.000 0.788 18 P CB 0.209 31.883 31.700 -0.043 0.000 1.072 19 A N 0.823 123.718 122.820 0.125 0.000 1.927 19 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 19 A C 1.883 179.531 177.584 0.107 0.000 1.185 19 A CA 2.515 54.614 52.037 0.102 0.000 0.639 19 A CB -1.867 17.233 19.000 0.167 0.000 0.820 19 A HN 0.360 nan 8.150 nan 0.000 0.451 20 T N -2.013 112.652 114.554 0.185 0.000 3.278 20 T HA 0.460 4.809 4.350 -0.001 0.000 0.251 20 T C 1.233 176.024 174.700 0.152 0.000 1.039 20 T CA 0.040 62.245 62.100 0.174 0.000 0.935 20 T CB -0.135 68.853 68.868 0.200 0.000 1.034 20 T HN 0.306 nan 8.240 nan 0.000 0.575 21 L N 0.222 121.461 121.223 0.025 0.000 2.056 21 L HA 0.091 4.431 4.340 -0.001 0.000 0.207 21 L C 2.934 179.796 176.870 -0.013 0.000 1.078 21 L CA 1.460 56.255 54.840 -0.075 0.000 0.749 21 L CB -0.470 41.484 42.059 -0.174 0.000 0.901 21 L HN 0.463 nan 8.230 nan 0.000 0.433 22 A N -0.556 122.259 122.820 -0.009 0.000 2.147 22 A HA 0.298 4.617 4.320 -0.001 0.000 0.211 22 A C 0.590 178.170 177.584 -0.006 0.000 1.160 22 A CA 0.349 52.379 52.037 -0.012 0.000 0.781 22 A CB -0.017 18.970 19.000 -0.021 0.000 0.842 22 A HN 0.331 nan 8.150 nan 0.000 0.475 23 I N -2.646 117.930 120.570 0.010 0.000 2.841 23 I HA 0.340 4.510 4.170 -0.001 0.000 0.298 23 I C 0.074 176.212 176.117 0.035 0.000 1.304 23 I CA -0.820 60.481 61.300 0.001 0.000 1.019 23 I CB 1.738 39.723 38.000 -0.025 0.000 1.282 23 I HN -0.084 nan 8.210 nan 0.000 0.432 24 S N 3.316 119.037 115.700 0.034 0.000 2.552 24 S HA 0.054 4.523 4.470 -0.001 0.000 0.289 24 S C 1.336 175.995 174.600 0.099 0.000 1.304 24 S CA 0.170 58.426 58.200 0.093 0.000 1.063 24 S CB 0.473 63.771 63.200 0.163 0.000 0.848 24 S HN 0.857 nan 8.310 nan 0.000 0.499 25 K N 3.151 123.619 120.400 0.112 0.000 2.097 25 K HA -0.287 4.032 4.320 -0.001 0.000 0.214 25 K C 1.799 178.478 176.600 0.132 0.000 1.052 25 K CA 2.485 58.834 56.287 0.103 0.000 0.932 25 K CB -0.271 32.281 32.500 0.086 0.000 0.716 25 K HN 0.748 nan 8.250 nan 0.000 0.455 26 Q N 0.040 119.971 119.800 0.218 0.000 2.436 26 Q HA -0.000 4.339 4.340 -0.001 0.000 0.209 26 Q C 1.601 177.770 176.000 0.281 0.000 0.965 26 Q CA 0.806 56.790 55.803 0.302 0.000 0.910 26 Q CB 0.156 29.153 28.738 0.432 0.000 0.980 26 Q HN 0.371 nan 8.270 nan 0.000 0.491 27 L N -0.726 120.567 121.223 0.116 0.000 2.477 27 L HA 0.120 4.459 4.340 -0.001 0.000 0.220 27 L C 0.264 177.132 176.870 -0.003 0.000 1.106 27 L CA -0.034 54.787 54.840 -0.032 0.000 0.851 27 L CB -0.139 41.795 42.059 -0.208 0.000 0.994 27 L HN 0.104 nan 8.230 nan 0.000 0.462 28 L N 0.956 122.197 121.223 0.031 0.000 2.483 28 L HA 0.154 4.494 4.340 -0.001 0.000 0.276 28 L C -2.130 174.758 176.870 0.029 0.000 1.213 28 L CA -1.776 53.077 54.840 0.022 0.000 0.843 28 L CB -0.355 41.727 42.059 0.038 0.000 1.107 28 L HN -0.172 nan 8.230 nan 0.000 0.487 29 P HA 0.190 nan 4.420 nan 0.000 0.281 29 P C -0.958 176.371 177.300 0.048 0.000 1.249 29 P CA -0.353 62.761 63.100 0.023 0.000 0.810 29 P CB 1.213 32.903 31.700 -0.017 0.000 1.008 30 V N 4.587 124.558 119.914 0.096 0.000 2.325 30 V HA 0.177 4.296 4.120 -0.001 0.000 0.280 30 V C 0.399 176.617 176.094 0.208 0.000 1.016 30 V CA -0.076 62.258 62.300 0.057 0.000 0.818 30 V CB -0.438 31.267 31.823 -0.197 0.000 1.019 30 V HN 0.689 nan 8.190 nan 0.000 0.434 31 Y N 4.528 124.844 120.300 0.026 0.000 2.730 31 Y HA -0.451 4.098 4.550 -0.001 0.000 0.479 31 Y C 1.415 177.336 175.900 0.036 0.000 1.088 31 Y CA 2.751 60.871 58.100 0.033 0.000 2.941 31 Y CB -0.919 37.565 38.460 0.041 0.000 1.051 31 Y HN 0.748 nan 8.280 nan 0.000 0.592 32 D N 0.767 121.079 120.400 -0.147 0.000 2.500 32 D HA 0.209 4.848 4.640 -0.001 0.000 0.218 32 D C 0.001 176.226 176.300 -0.125 0.000 1.140 32 D CA 0.590 54.420 54.000 -0.284 0.000 0.830 32 D CB 0.169 40.744 40.800 -0.375 0.000 1.055 32 D HN 0.686 nan 8.370 nan 0.000 0.512 33 K N -0.546 119.828 120.400 -0.042 0.000 2.536 33 K HA 0.582 4.902 4.320 -0.001 0.000 0.269 33 K C -3.399 173.090 176.600 -0.186 0.000 0.965 33 K CA -2.058 54.089 56.287 -0.233 0.000 0.860 33 K CB 1.826 34.161 32.500 -0.276 0.000 1.423 33 K HN -0.355 nan 8.250 nan 0.000 0.438 34 P HA -0.028 nan 4.420 nan 0.000 0.265 34 P C 0.662 178.021 177.300 0.099 0.000 1.193 34 P CA -0.225 62.782 63.100 -0.155 0.000 0.765 34 P CB 0.452 32.027 31.700 -0.209 0.000 0.823 35 M N 5.227 124.949 119.600 0.204 0.000 2.124 35 M HA -0.252 4.228 4.480 -0.001 0.000 0.253 35 M C 1.607 178.173 176.300 0.443 0.000 1.077 35 M CA 2.070 57.554 55.300 0.306 0.000 1.085 35 M CB -1.183 31.523 32.600 0.177 0.000 1.320 35 M HN 0.366 nan 8.290 nan 0.000 0.404 36 I N -0.598 120.215 120.570 0.404 0.000 2.335 36 I HA -0.320 3.849 4.170 -0.001 0.000 0.251 36 I C 1.515 177.930 176.117 0.497 0.000 1.129 36 I CA 1.391 62.955 61.300 0.441 0.000 1.402 36 I CB -0.303 38.002 38.000 0.508 0.000 1.069 36 I HN 0.372 nan 8.210 nan 0.000 0.424 37 Y N -0.027 120.422 120.300 0.248 0.000 2.241 37 Y HA -0.283 4.266 4.550 -0.002 0.000 0.286 37 Y C 2.203 178.134 175.900 0.052 0.000 1.166 37 Y CA 1.288 59.444 58.100 0.093 0.000 1.203 37 Y CB -1.359 37.038 38.460 -0.105 0.000 0.977 37 Y HN 0.292 nan 8.280 nan 0.000 0.529 38 Y N -0.216 120.278 120.300 0.322 0.000 2.153 38 Y HA -0.111 4.438 4.550 -0.001 0.000 0.289 38 Y C -0.028 176.029 175.900 0.263 0.000 1.127 38 Y CA 1.205 59.465 58.100 0.266 0.000 1.131 38 Y CB -2.095 36.497 38.460 0.220 0.000 0.995 38 Y HN 0.061 nan 8.280 nan 0.000 0.505 39 P HA -0.133 nan 4.420 nan 0.000 0.221 39 P C 1.792 179.231 177.300 0.232 0.000 1.150 39 P CA 1.102 64.389 63.100 0.312 0.000 0.800 39 P CB 0.031 31.888 31.700 0.263 0.000 0.787 40 L N 1.384 122.740 121.223 0.222 0.000 1.994 40 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 40 L C 2.582 179.539 176.870 0.145 0.000 1.071 40 L CA 2.746 57.685 54.840 0.166 0.000 0.745 40 L CB -1.611 40.548 42.059 0.168 0.000 0.892 40 L HN 0.017 nan 8.230 nan 0.000 0.431 41 S N -2.419 113.360 115.700 0.132 0.000 2.400 41 S HA -0.217 4.252 4.470 -0.001 0.000 0.232 41 S C 1.887 176.586 174.600 0.166 0.000 1.025 41 S CA 1.619 59.884 58.200 0.109 0.000 0.993 41 S CB -1.347 61.901 63.200 0.079 0.000 0.808 41 S HN 0.573 nan 8.310 nan 0.000 0.478 42 T N 3.021 117.717 114.554 0.236 0.000 2.684 42 T HA 0.025 4.375 4.350 -0.001 0.000 0.267 42 T C 1.704 176.462 174.700 0.097 0.000 1.036 42 T CA 1.692 63.930 62.100 0.230 0.000 1.148 42 T CB -0.566 68.478 68.868 0.294 0.000 0.863 42 T HN 0.342 nan 8.240 nan 0.000 0.436 43 L N 0.048 121.334 121.223 0.105 0.000 2.093 43 L HA -0.051 4.289 4.340 -0.001 0.000 0.208 43 L C 2.657 179.617 176.870 0.151 0.000 1.085 43 L CA 1.177 56.069 54.840 0.088 0.000 0.755 43 L CB -0.498 41.609 42.059 0.081 0.000 0.904 43 L HN 0.335 nan 8.230 nan 0.000 0.435 44 M N -0.686 119.026 119.600 0.186 0.000 2.117 44 M HA -0.217 4.262 4.480 -0.001 0.000 0.262 44 M C 2.162 178.538 176.300 0.127 0.000 1.065 44 M CA 1.720 57.191 55.300 0.285 0.000 1.114 44 M CB -0.319 32.423 32.600 0.238 0.000 1.361 44 M HN 0.205 nan 8.290 nan 0.000 0.408 45 L N -0.329 120.917 121.223 0.038 0.000 2.376 45 L HA -0.040 4.299 4.340 -0.001 0.000 0.219 45 L C 2.274 179.127 176.870 -0.029 0.000 1.133 45 L CA 0.290 55.101 54.840 -0.047 0.000 0.816 45 L CB -0.483 41.558 42.059 -0.030 0.000 0.933 45 L HN 0.250 nan 8.230 nan 0.000 0.449 46 A N -0.550 122.289 122.820 0.031 0.000 2.278 46 A HA 0.366 4.685 4.320 -0.001 0.000 0.212 46 A C 1.668 179.346 177.584 0.157 0.000 1.213 46 A CA 0.600 52.685 52.037 0.080 0.000 0.840 46 A CB -0.408 18.691 19.000 0.166 0.000 0.866 46 A HN 0.471 nan 8.150 nan 0.000 0.489 47 G N -0.860 108.069 108.800 0.215 0.000 2.157 47 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.248 47 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.248 47 G C 0.059 175.173 174.900 0.356 0.000 0.979 47 G CA 0.276 45.582 45.100 0.343 0.000 0.650 47 G HN 0.472 nan 8.290 nan 0.000 0.529 48 I N -0.041 120.703 120.570 0.290 0.000 2.353 48 I HA 0.446 4.615 4.170 -0.001 0.000 0.293 48 I C 1.417 177.562 176.117 0.047 0.000 0.992 48 I CA -0.721 60.662 61.300 0.138 0.000 1.268 48 I CB 1.440 39.510 38.000 0.117 0.000 1.387 48 I HN 0.062 nan 8.210 nan 0.000 0.478 49 R N 2.880 123.289 120.500 -0.151 0.000 2.369 49 R HA 0.141 4.480 4.340 -0.001 0.000 0.210 49 R C 0.231 176.457 176.300 -0.123 0.000 0.881 49 R CA -0.084 55.828 56.100 -0.314 0.000 1.031 49 R CB 0.568 30.462 30.300 -0.676 0.000 1.184 49 R HN 0.542 nan 8.270 nan 0.000 0.581 50 E N 1.930 122.106 120.200 -0.039 0.000 2.081 50 E HA 0.331 4.680 4.350 -0.001 0.000 0.281 50 E C -1.037 175.687 176.600 0.207 0.000 0.986 50 E CA -0.174 56.263 56.400 0.063 0.000 0.796 50 E CB 0.606 30.324 29.700 0.029 0.000 1.085 50 E HN 0.066 nan 8.360 nan 0.000 0.398 51 I N 4.570 125.222 120.570 0.137 0.000 2.686 51 I HA 0.285 4.454 4.170 -0.001 0.000 0.295 51 I C -1.204 174.728 176.117 -0.308 0.000 1.114 51 I CA -1.191 60.113 61.300 0.007 0.000 1.038 51 I CB 1.963 39.946 38.000 -0.029 0.000 1.238 51 I HN 0.469 nan 8.210 nan 0.000 0.420 52 L N 7.276 128.113 121.223 -0.644 0.000 2.298 52 L HA 0.603 4.942 4.340 -0.001 0.000 0.284 52 L C -1.039 175.504 176.870 -0.545 0.000 1.013 52 L CA 0.010 54.324 54.840 -0.877 0.000 0.824 52 L CB 1.014 42.108 42.059 -1.608 0.000 1.221 52 L HN 0.395 nan 8.230 nan 0.000 0.418 53 I N 6.506 126.767 120.570 -0.516 0.000 2.321 53 I HA 0.367 4.536 4.170 -0.001 0.000 0.291 53 I C -0.422 175.533 176.117 -0.271 0.000 0.998 53 I CA -0.288 60.781 61.300 -0.385 0.000 1.227 53 I CB 1.154 38.910 38.000 -0.407 0.000 1.368 53 I HN 0.519 nan 8.210 nan 0.000 0.466 54 I N 5.538 125.964 120.570 -0.241 0.000 2.354 54 I HA 0.444 4.613 4.170 -0.001 0.000 0.292 54 I C 0.112 176.138 176.117 -0.152 0.000 0.989 54 I CA -0.024 61.179 61.300 -0.161 0.000 1.188 54 I CB 1.810 39.716 38.000 -0.157 0.000 1.342 54 I HN 0.516 nan 8.210 nan 0.000 0.457 55 S N 2.784 118.446 115.700 -0.063 0.000 2.656 55 S HA 0.505 4.974 4.470 -0.001 0.000 0.273 55 S C -0.373 174.260 174.600 0.055 0.000 1.168 55 S CA -0.559 57.638 58.200 -0.005 0.000 0.817 55 S CB 1.694 64.926 63.200 0.055 0.000 1.146 55 S HN 0.753 nan 8.310 nan 0.000 0.475 56 T N 0.927 115.534 114.554 0.088 0.000 2.795 56 T HA 0.293 4.642 4.350 -0.001 0.000 0.314 56 T C -2.039 172.706 174.700 0.075 0.000 1.069 56 T CA -0.637 61.506 62.100 0.073 0.000 1.071 56 T CB 0.004 68.920 68.868 0.080 0.000 0.988 56 T HN 0.339 nan 8.240 nan 0.000 0.543 57 P HA -0.152 nan 4.420 nan 0.000 0.216 57 P C 1.942 179.269 177.300 0.045 0.000 1.150 57 P CA 1.083 64.209 63.100 0.043 0.000 0.837 57 P CB -0.027 31.692 31.700 0.031 0.000 0.786 58 Q N -0.834 118.995 119.800 0.048 0.000 2.187 58 Q HA -0.101 4.238 4.340 -0.001 0.000 0.199 58 Q C 1.103 177.133 176.000 0.049 0.000 0.957 58 Q CA 1.438 57.264 55.803 0.039 0.000 0.857 58 Q CB -1.017 27.742 28.738 0.036 0.000 0.929 58 Q HN 0.293 nan 8.270 nan 0.000 0.453 59 D N 0.879 121.336 120.400 0.094 0.000 2.262 59 D HA -0.000 4.639 4.640 -0.001 0.000 0.212 59 D C 1.688 178.125 176.300 0.228 0.000 0.964 59 D CA 1.127 55.211 54.000 0.139 0.000 0.875 59 D CB -0.023 40.920 40.800 0.239 0.000 0.996 59 D HN 0.176 nan 8.370 nan 0.000 0.497 60 T N 2.239 116.928 114.554 0.226 0.000 2.564 60 T HA -0.175 4.174 4.350 -0.001 0.000 0.264 60 T C -1.035 173.745 174.700 0.133 0.000 1.100 60 T CA 1.994 64.235 62.100 0.235 0.000 1.171 60 T CB -1.235 67.711 68.868 0.131 0.000 0.863 60 T HN 0.128 nan 8.240 nan 0.000 0.430 61 P HA -0.086 nan 4.420 nan 0.000 0.221 61 P C 1.217 178.470 177.300 -0.079 0.000 1.141 61 P CA 1.252 64.309 63.100 -0.072 0.000 0.794 61 P CB -0.152 31.521 31.700 -0.045 0.000 0.764 62 R N -2.574 117.905 120.500 -0.035 0.000 2.173 62 R HA 0.106 4.445 4.340 -0.001 0.000 0.208 62 R C 2.046 178.252 176.300 -0.157 0.000 1.035 62 R CA 0.693 56.718 56.100 -0.125 0.000 1.004 62 R CB -0.434 29.755 30.300 -0.186 0.000 0.917 62 R HN 0.245 nan 8.270 nan 0.000 0.462 63 F N 1.098 121.044 119.950 -0.006 0.000 2.149 63 F HA -0.089 4.437 4.527 -0.001 0.000 0.294 63 F C 2.728 178.534 175.800 0.011 0.000 1.095 63 F CA 1.062 59.115 58.000 0.089 0.000 1.276 63 F CB -0.185 38.948 39.000 0.222 0.000 1.023 63 F HN -0.027 nan 8.300 nan 0.000 0.480 64 Q N 0.407 120.085 119.800 -0.202 0.000 2.248 64 Q HA -0.297 4.043 4.340 -0.001 0.000 0.208 64 Q C 2.176 178.030 176.000 -0.244 0.000 0.984 64 Q CA 1.773 57.139 55.803 -0.729 0.000 0.875 64 Q CB -0.132 27.961 28.738 -1.075 0.000 0.910 64 Q HN 0.549 nan 8.270 nan 0.000 0.433 65 Q N -0.287 119.432 119.800 -0.136 0.000 2.089 65 Q HA -0.129 4.210 4.340 -0.001 0.000 0.195 65 Q C 2.080 178.047 176.000 -0.055 0.000 0.963 65 Q CA 0.935 56.682 55.803 -0.094 0.000 0.834 65 Q CB -0.049 28.638 28.738 -0.085 0.000 0.906 65 Q HN 0.471 nan 8.270 nan 0.000 0.452 66 L N 0.130 121.340 121.223 -0.022 0.000 2.156 66 L HA -0.022 4.317 4.340 -0.001 0.000 0.208 66 L C 1.499 178.395 176.870 0.044 0.000 1.095 66 L CA 1.529 56.385 54.840 0.026 0.000 0.770 66 L CB 0.094 42.185 42.059 0.052 0.000 0.914 66 L HN 0.286 nan 8.230 nan 0.000 0.439 67 L N -1.524 119.739 121.223 0.066 0.000 2.672 67 L HA 0.467 4.806 4.340 -0.001 0.000 0.236 67 L C 1.492 178.294 176.870 -0.115 0.000 1.092 67 L CA 0.154 54.972 54.840 -0.037 0.000 0.887 67 L CB -0.453 41.705 42.059 0.165 0.000 1.168 67 L HN 0.405 nan 8.230 nan 0.000 0.502 68 G N 2.279 111.075 108.800 -0.007 0.000 2.566 68 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.280 68 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.280 68 G C 0.258 175.222 174.900 0.106 0.000 1.225 68 G CA 0.525 45.619 45.100 -0.010 0.000 0.966 68 G HN 0.482 nan 8.290 nan 0.000 0.560 69 D N 0.577 120.994 120.400 0.028 0.000 2.349 69 D HA 0.391 5.031 4.640 -0.001 0.000 0.214 69 D C 1.857 178.160 176.300 0.005 0.000 1.063 69 D CA 1.294 55.331 54.000 0.061 0.000 0.847 69 D CB -0.178 40.647 40.800 0.042 0.000 0.933 69 D HN 2.207 nan 8.370 nan 0.000 0.513 70 G N 0.618 109.375 108.800 -0.071 0.000 2.234 70 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.260 70 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.260 70 G C 1.362 176.243 174.900 -0.033 0.000 0.987 70 G CA 1.134 46.187 45.100 -0.079 0.000 0.625 70 G HN 0.712 nan 8.290 nan 0.000 0.532 71 S N 0.939 116.620 115.700 -0.032 0.000 2.387 71 S HA -0.217 4.252 4.470 -0.001 0.000 0.230 71 S C 1.910 176.529 174.600 0.033 0.000 1.035 71 S CA 1.926 60.130 58.200 0.006 0.000 1.014 71 S CB -0.421 62.779 63.200 -0.001 0.000 0.836 71 S HN 0.478 nan 8.310 nan 0.000 0.466 72 N N 0.301 118.976 118.700 -0.042 0.000 2.519 72 N HA -0.035 4.705 4.740 -0.001 0.000 0.186 72 N C 0.061 175.733 175.510 0.270 0.000 1.062 72 N CA 0.912 53.971 53.050 0.016 0.000 0.910 72 N CB -0.330 38.083 38.487 -0.123 0.000 0.958 72 N HN 0.658 nan 8.380 nan 0.000 0.445 73 W N -0.527 120.826 121.300 0.087 0.000 2.599 73 W HA 0.479 5.140 4.660 0.001 0.000 0.396 73 W C 1.147 177.769 176.519 0.172 0.000 0.944 73 W CA -0.375 57.043 57.345 0.122 0.000 2.042 73 W CB -0.656 28.864 29.460 0.100 0.000 1.184 73 W HN 0.059 nan 8.180 nan 0.000 0.604 74 G N 0.841 109.827 108.800 0.310 0.000 2.189 74 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.267 74 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.267 74 G C 0.168 175.080 174.900 0.019 0.000 0.975 74 G CA 0.459 45.676 45.100 0.197 0.000 0.644 74 G HN 0.191 nan 8.290 nan 0.000 0.537 75 L N -0.261 121.019 121.223 0.095 0.000 2.358 75 L HA 0.679 5.018 4.340 -0.001 0.000 0.268 75 L C -0.181 176.685 176.870 -0.007 0.000 1.032 75 L CA -0.942 53.908 54.840 0.016 0.000 0.805 75 L CB 1.310 43.451 42.059 0.136 0.000 1.253 75 L HN 0.057 nan 8.230 nan 0.000 0.452 76 D N 1.837 122.224 120.400 -0.023 0.000 2.462 76 D HA 0.354 4.993 4.640 -0.001 0.000 0.249 76 D C -0.841 175.460 176.300 0.003 0.000 1.117 76 D CA -0.261 53.737 54.000 -0.002 0.000 0.900 76 D CB 0.415 41.212 40.800 -0.005 0.000 1.039 76 D HN 0.264 nan 8.370 nan 0.000 0.516 77 L N 2.797 124.008 121.223 -0.020 0.000 2.305 77 L HA 0.394 4.733 4.340 -0.001 0.000 0.281 77 L C 0.688 177.460 176.870 -0.164 0.000 1.085 77 L CA -0.430 54.335 54.840 -0.125 0.000 0.813 77 L CB 1.148 43.135 42.059 -0.121 0.000 1.157 77 L HN 0.246 nan 8.230 nan 0.000 0.436 78 Q N 2.171 121.774 119.800 -0.329 0.000 2.495 78 Q HA 0.621 4.960 4.340 -0.001 0.000 0.283 78 Q C -1.720 173.904 176.000 -0.626 0.000 1.097 78 Q CA -0.796 54.853 55.803 -0.258 0.000 0.836 78 Q CB 2.652 31.342 28.738 -0.079 0.000 1.426 78 Q HN 0.342 nan 8.270 nan 0.000 0.459 79 Y N -0.875 119.373 120.300 -0.087 0.000 2.553 79 Y HA 0.795 5.345 4.550 -0.000 0.000 0.347 79 Y C -0.593 175.257 175.900 -0.083 0.000 1.019 79 Y CA -0.888 57.158 58.100 -0.089 0.000 1.032 79 Y CB 2.398 40.838 38.460 -0.032 0.000 1.284 79 Y HN 0.717 nan 8.280 nan 0.000 0.466 80 A N 0.799 123.649 122.820 0.051 0.000 2.609 80 A HA 0.875 5.195 4.320 -0.001 0.000 0.291 80 A C -1.991 175.605 177.584 0.020 0.000 1.096 80 A CA -0.754 51.290 52.037 0.012 0.000 0.684 80 A CB 1.284 20.254 19.000 -0.050 0.000 1.282 80 A HN 0.450 nan 8.150 nan 0.000 0.412 81 V N 0.693 120.616 119.914 0.016 0.000 2.715 81 V HA 0.577 4.696 4.120 -0.001 0.000 0.310 81 V C -0.129 175.967 176.094 0.003 0.000 1.054 81 V CA -0.471 61.841 62.300 0.020 0.000 0.928 81 V CB 1.751 33.591 31.823 0.028 0.000 1.007 81 V HN 0.901 nan 8.190 nan 0.000 0.437 82 Q N 4.496 124.298 119.800 0.004 0.000 2.394 82 Q HA 0.367 4.706 4.340 -0.001 0.000 0.259 82 Q C -2.083 173.923 176.000 0.010 0.000 1.021 82 Q CA -1.709 54.093 55.803 -0.002 0.000 0.805 82 Q CB 2.210 30.942 28.738 -0.011 0.000 1.226 82 Q HN 0.458 nan 8.270 nan 0.000 0.476 83 P HA -0.050 nan 4.420 nan 0.000 0.218 83 P C -0.232 177.076 177.300 0.014 0.000 1.149 83 P CA 0.656 63.765 63.100 0.014 0.000 0.817 83 P CB 0.417 32.124 31.700 0.012 0.000 0.785 84 S N -1.544 114.162 115.700 0.010 0.000 2.549 84 S HA 0.528 4.998 4.470 -0.001 0.000 0.280 84 S C -2.878 171.727 174.600 0.008 0.000 1.109 84 S CA -1.958 56.248 58.200 0.010 0.000 0.905 84 S CB 1.098 64.303 63.200 0.009 0.000 1.081 84 S HN -0.247 nan 8.310 nan 0.000 0.477 85 P HA 0.354 nan 4.420 nan 0.000 0.238 85 P C -0.762 176.542 177.300 0.006 0.000 1.794 85 P CA -0.188 62.916 63.100 0.007 0.000 1.088 85 P CB -0.037 31.667 31.700 0.006 0.000 1.923 86 D N 1.417 121.820 120.400 0.006 0.000 2.325 86 D HA 0.303 4.942 4.640 -0.001 0.000 0.225 86 D C 1.055 177.361 176.300 0.010 0.000 1.096 86 D CA 0.621 54.625 54.000 0.007 0.000 0.844 86 D CB 0.207 41.011 40.800 0.006 0.000 0.925 86 D HN 0.375 nan 8.370 nan 0.000 0.513 87 G N -0.212 108.595 108.800 0.012 0.000 2.435 87 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.603 87 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.603 87 G C 0.465 175.377 174.900 0.020 0.000 1.496 87 G CA -0.864 44.247 45.100 0.019 0.000 0.896 87 G HN 0.088 nan 8.290 nan 0.000 0.657 88 L N 0.961 122.203 121.223 0.032 0.000 2.127 88 L HA -0.089 4.250 4.340 -0.001 0.000 0.211 88 L C 3.134 180.024 176.870 0.033 0.000 1.089 88 L CA 2.067 56.926 54.840 0.032 0.000 0.757 88 L CB -0.548 41.543 42.059 0.053 0.000 0.899 88 L HN 0.847 nan 8.230 nan 0.000 0.434 89 A N -0.842 122.012 122.820 0.057 0.000 2.121 89 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 89 A C 2.231 179.890 177.584 0.126 0.000 1.154 89 A CA 0.962 53.074 52.037 0.126 0.000 0.679 89 A CB -0.417 18.618 19.000 0.058 0.000 0.795 89 A HN 0.448 nan 8.150 nan 0.000 0.458 90 Q N -0.725 119.100 119.800 0.042 0.000 2.437 90 Q HA -0.063 4.276 4.340 -0.001 0.000 0.210 90 Q C 2.047 178.028 176.000 -0.031 0.000 0.972 90 Q CA 0.797 56.609 55.803 0.016 0.000 0.903 90 Q CB -0.207 28.532 28.738 0.002 0.000 0.967 90 Q HN 0.699 nan 8.270 nan 0.000 0.486 91 A N -0.434 122.317 122.820 -0.114 0.000 2.015 91 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 91 A C 1.392 178.756 177.584 -0.367 0.000 1.163 91 A CA 0.798 52.666 52.037 -0.281 0.000 0.646 91 A CB -0.464 18.279 19.000 -0.428 0.000 0.806 91 A HN 0.397 nan 8.150 nan 0.000 0.448 92 F N -0.580 119.351 119.950 -0.032 0.000 2.664 92 F HA 0.152 4.679 4.527 -0.001 0.000 0.296 92 F C 1.879 177.672 175.800 -0.012 0.000 1.125 92 F CA 0.367 58.351 58.000 -0.027 0.000 1.444 92 F CB 0.008 38.959 39.000 -0.082 0.000 1.114 92 F HN 0.106 nan 8.300 nan 0.000 0.576 93 L N -0.520 120.769 121.223 0.111 0.000 2.071 93 L HA -0.097 4.242 4.340 -0.001 0.000 0.201 93 L C 2.274 179.167 176.870 0.040 0.000 1.076 93 L CA 1.040 55.920 54.840 0.067 0.000 0.755 93 L CB -0.645 41.440 42.059 0.044 0.000 0.915 93 L HN 0.045 nan 8.230 nan 0.000 0.445 94 I N 0.457 121.031 120.570 0.006 0.000 2.236 94 I HA -0.261 3.908 4.170 -0.001 0.000 0.249 94 I C 2.166 178.284 176.117 0.001 0.000 1.102 94 I CA 1.710 63.004 61.300 -0.010 0.000 1.365 94 I CB -0.571 37.401 38.000 -0.046 0.000 1.051 94 I HN 0.314 nan 8.210 nan 0.000 0.420 95 G N -0.687 108.113 108.800 0.001 0.000 3.042 95 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.212 95 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.212 95 G C 1.254 176.257 174.900 0.171 0.000 1.166 95 G CA -0.062 45.080 45.100 0.070 0.000 0.767 95 G HN 0.385 nan 8.290 nan 0.000 0.546 96 E N 1.519 121.793 120.200 0.123 0.000 2.068 96 E HA -0.278 4.071 4.350 -0.001 0.000 0.207 96 E C 2.637 179.298 176.600 0.102 0.000 1.032 96 E CA 2.077 58.545 56.400 0.113 0.000 0.839 96 E CB -0.046 29.700 29.700 0.076 0.000 0.758 96 E HN 0.515 nan 8.360 nan 0.000 0.457 97 S N -0.137 115.622 115.700 0.098 0.000 2.387 97 S HA -0.147 4.322 4.470 -0.001 0.000 0.226 97 S C 1.874 176.529 174.600 0.093 0.000 1.026 97 S CA 0.805 59.050 58.200 0.075 0.000 0.972 97 S CB -0.666 62.572 63.200 0.063 0.000 0.814 97 S HN 0.460 nan 8.310 nan 0.000 0.477 98 F N 2.791 122.743 119.950 0.004 0.000 2.091 98 F HA -0.039 4.487 4.527 -0.002 0.000 0.299 98 F C 1.846 177.651 175.800 0.008 0.000 1.103 98 F CA 1.349 59.347 58.000 -0.004 0.000 1.228 98 F CB -0.414 38.573 39.000 -0.021 0.000 0.984 98 F HN 0.128 nan 8.300 nan 0.000 0.477 99 I N 0.115 120.653 120.570 -0.053 0.000 2.439 99 I HA -0.030 4.139 4.170 -0.001 0.000 0.251 99 I C 2.139 178.178 176.117 -0.130 0.000 1.139 99 I CA 0.701 61.917 61.300 -0.140 0.000 1.438 99 I CB -1.325 36.743 38.000 0.113 0.000 1.085 99 I HN 0.477 nan 8.210 nan 0.000 0.427 100 G N 1.781 110.541 108.800 -0.066 0.000 2.672 100 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.324 100 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.324 100 G C 0.581 175.466 174.900 -0.025 0.000 1.286 100 G CA 0.748 45.820 45.100 -0.047 0.000 1.004 100 G HN 0.395 nan 8.290 nan 0.000 0.548 101 N N 2.258 120.939 118.700 -0.031 0.000 2.238 101 N HA 0.189 4.928 4.740 -0.001 0.000 0.222 101 N C -0.329 175.175 175.510 -0.009 0.000 1.133 101 N CA 0.249 53.291 53.050 -0.013 0.000 0.854 101 N CB 0.337 38.816 38.487 -0.013 0.000 1.041 101 N HN 0.472 nan 8.380 nan 0.000 0.510 102 D N 0.361 120.747 120.400 -0.023 0.000 2.432 102 D HA 0.297 4.937 4.640 -0.001 0.000 0.258 102 D C 0.860 177.180 176.300 0.033 0.000 1.146 102 D CA -0.387 53.607 54.000 -0.010 0.000 1.015 102 D CB 1.626 42.397 40.800 -0.048 0.000 1.107 102 D HN -0.092 nan 8.370 nan 0.000 0.529 103 L N 0.318 121.571 121.223 0.050 0.000 2.464 103 L HA 0.255 4.594 4.340 -0.001 0.000 0.264 103 L C 0.870 177.811 176.870 0.118 0.000 1.199 103 L CA 0.125 55.023 54.840 0.096 0.000 0.818 103 L CB 0.521 42.636 42.059 0.093 0.000 1.102 103 L HN 0.436 nan 8.230 nan 0.000 0.473 104 S N 0.420 116.229 115.700 0.182 0.000 2.638 104 S HA 0.920 5.389 4.470 -0.001 0.000 0.274 104 S C -1.060 173.645 174.600 0.174 0.000 1.157 104 S CA -0.629 57.698 58.200 0.212 0.000 0.826 104 S CB 2.159 65.556 63.200 0.329 0.000 1.139 104 S HN 0.827 nan 8.310 nan 0.000 0.474 105 A N 0.505 123.380 122.820 0.091 0.000 2.455 105 A HA 0.790 5.109 4.320 -0.001 0.000 0.300 105 A C -1.597 175.999 177.584 0.019 0.000 1.040 105 A CA -0.630 51.325 52.037 -0.137 0.000 0.697 105 A CB 1.517 20.166 19.000 -0.585 0.000 1.265 105 A HN 1.274 nan 8.150 nan 0.000 0.407 106 L N 2.668 123.958 121.223 0.112 0.000 2.333 106 L HA 0.827 5.166 4.340 -0.001 0.000 0.280 106 L C -1.174 175.806 176.870 0.182 0.000 1.004 106 L CA -0.564 54.386 54.840 0.183 0.000 0.820 106 L CB 1.693 43.979 42.059 0.379 0.000 1.247 106 L HN 0.657 nan 8.230 nan 0.000 0.416 107 V N 6.157 126.140 119.914 0.114 0.000 2.656 107 V HA 0.506 4.625 4.120 -0.001 0.000 0.307 107 V C -0.429 175.767 176.094 0.170 0.000 1.051 107 V CA -0.757 61.626 62.300 0.138 0.000 0.893 107 V CB 2.179 34.059 31.823 0.094 0.000 0.999 107 V HN 0.705 nan 8.190 nan 0.000 0.426 108 L N 5.593 126.956 121.223 0.233 0.000 2.367 108 L HA 0.330 4.669 4.340 -0.001 0.000 0.275 108 L C 1.806 178.782 176.870 0.177 0.000 1.129 108 L CA 0.519 55.484 54.840 0.210 0.000 0.839 108 L CB 0.990 43.206 42.059 0.261 0.000 1.133 108 L HN 0.853 nan 8.230 nan 0.000 0.453 109 G N 1.552 110.424 108.800 0.121 0.000 2.498 109 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.219 109 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.219 109 G C 0.705 175.691 174.900 0.144 0.000 1.119 109 G CA 0.589 45.761 45.100 0.119 0.000 0.766 109 G HN 0.865 nan 8.290 nan 0.000 0.552 110 D N -0.719 119.756 120.400 0.125 0.000 2.525 110 D HA 0.054 4.694 4.640 -0.001 0.000 0.229 110 D C -0.045 176.284 176.300 0.048 0.000 1.202 110 D CA -0.556 53.495 54.000 0.085 0.000 0.828 110 D CB -0.695 40.138 40.800 0.055 0.000 1.008 110 D HN 0.129 nan 8.370 nan 0.000 0.493 111 N N 0.814 119.581 118.700 0.112 0.000 2.408 111 N HA 0.371 5.111 4.740 -0.001 0.000 0.280 111 N C -1.198 174.341 175.510 0.049 0.000 1.002 111 N CA -0.560 52.540 53.050 0.084 0.000 0.907 111 N CB 2.306 40.973 38.487 0.300 0.000 1.161 111 N HN 0.144 nan 8.380 nan 0.000 0.488 112 L N 3.596 124.718 121.223 -0.167 0.000 2.356 112 L HA 0.499 4.838 4.340 -0.001 0.000 0.277 112 L C -1.574 175.133 176.870 -0.273 0.000 0.996 112 L CA -0.704 54.079 54.840 -0.096 0.000 0.822 112 L CB 0.899 42.813 42.059 -0.242 0.000 1.256 112 L HN 0.491 nan 8.230 nan 0.000 0.413 113 Y N 3.972 124.313 120.300 0.069 0.000 2.468 113 Y HA 0.585 5.134 4.550 -0.001 0.000 0.342 113 Y C -1.025 174.819 175.900 -0.093 0.000 1.021 113 Y CA -0.469 57.543 58.100 -0.146 0.000 1.079 113 Y CB 2.029 40.210 38.460 -0.465 0.000 1.226 113 Y HN 0.462 nan 8.280 nan 0.000 0.460 114 Y N 0.434 120.646 120.300 -0.146 0.000 2.480 114 Y HA 0.667 5.216 4.550 -0.001 0.000 0.329 114 Y C -0.449 175.534 175.900 0.139 0.000 1.127 114 Y CA -0.679 57.425 58.100 0.006 0.000 1.037 114 Y CB 2.068 40.653 38.460 0.209 0.000 1.320 114 Y HN 0.773 nan 8.280 nan 0.000 0.446 115 G N 2.377 110.867 108.800 -0.516 0.000 2.328 115 G HA2 0.228 4.187 3.960 -0.001 0.000 0.299 115 G HA3 0.228 4.187 3.960 -0.001 0.000 0.299 115 G C -2.168 172.649 174.900 -0.138 0.000 1.435 115 G CA -1.184 43.791 45.100 -0.208 0.000 0.865 115 G HN 0.902 nan 8.290 nan 0.000 0.601 116 H N 0.559 119.492 119.070 -0.229 0.000 3.004 116 H HA 0.379 4.935 4.556 -0.001 0.000 0.316 116 H C 0.665 176.001 175.328 0.014 0.000 1.014 116 H CA 1.830 57.815 56.048 -0.105 0.000 1.454 116 H CB 0.533 30.223 29.762 -0.121 0.000 1.472 116 H HN 0.596 nan 8.280 nan 0.000 0.571 117 D N 3.203 123.297 120.400 -0.510 0.000 2.945 117 D HA -0.270 4.370 4.640 -0.001 0.000 0.225 117 D C 0.794 177.162 176.300 0.112 0.000 1.158 117 D CA 0.890 54.713 54.000 -0.295 0.000 0.805 117 D CB -1.639 38.911 40.800 -0.416 0.000 1.098 117 D HN 0.492 nan 8.370 nan 0.000 0.426 118 F N 0.973 120.980 119.950 0.095 0.000 2.120 118 F HA -0.246 4.280 4.527 -0.001 0.000 0.300 118 F C 2.424 178.225 175.800 0.000 0.000 1.095 118 F CA 2.549 60.590 58.000 0.068 0.000 1.249 118 F CB -0.502 38.528 39.000 0.049 0.000 0.995 118 F HN 0.526 nan 8.300 nan 0.000 0.480 119 H N -0.711 118.321 119.070 -0.064 0.000 2.387 119 H HA -0.168 4.387 4.556 -0.001 0.000 0.299 119 H C 1.633 176.857 175.328 -0.172 0.000 1.099 119 H CA 1.863 57.806 56.048 -0.176 0.000 1.315 119 H CB -0.255 29.450 29.762 -0.095 0.000 1.380 119 H HN 0.310 nan 8.280 nan 0.000 0.513 120 E N 0.764 120.732 120.200 -0.387 0.000 2.107 120 E HA -0.048 4.302 4.350 -0.001 0.000 0.191 120 E C 2.352 178.830 176.600 -0.203 0.000 0.982 120 E CA 0.715 56.888 56.400 -0.379 0.000 0.809 120 E CB -0.156 29.323 29.700 -0.367 0.000 0.756 120 E HN 0.340 nan 8.360 nan 0.000 0.459 121 L N 0.372 121.505 121.223 -0.150 0.000 2.046 121 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 121 L C 1.846 178.604 176.870 -0.187 0.000 1.077 121 L CA 1.559 56.330 54.840 -0.115 0.000 0.747 121 L CB -0.320 41.672 42.059 -0.111 0.000 0.896 121 L HN 0.154 nan 8.230 nan 0.000 0.432 122 L N -0.833 120.178 121.223 -0.354 0.000 2.017 122 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 122 L C 2.566 179.278 176.870 -0.264 0.000 1.073 122 L CA 1.417 56.057 54.840 -0.334 0.000 0.745 122 L CB -1.504 40.303 42.059 -0.419 0.000 0.894 122 L HN 0.462 nan 8.230 nan 0.000 0.432 123 G N -0.773 107.917 108.800 -0.183 0.000 2.476 123 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.218 123 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.218 123 G C 1.719 176.516 174.900 -0.172 0.000 1.164 123 G CA 1.143 46.164 45.100 -0.132 0.000 0.768 123 G HN 0.371 nan 8.290 nan 0.000 0.560 124 S N 1.080 116.672 115.700 -0.179 0.000 2.353 124 S HA -0.096 4.373 4.470 -0.001 0.000 0.222 124 S C 2.827 177.269 174.600 -0.263 0.000 1.035 124 S CA 1.486 59.581 58.200 -0.175 0.000 1.025 124 S CB -0.567 62.553 63.200 -0.133 0.000 0.902 124 S HN 0.652 nan 8.310 nan 0.000 0.440 125 A N 0.841 123.417 122.820 -0.406 0.000 1.883 125 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 125 A C 2.306 179.501 177.584 -0.648 0.000 1.186 125 A CA 2.053 53.684 52.037 -0.678 0.000 0.624 125 A CB -1.143 17.131 19.000 -1.210 0.000 0.822 125 A HN 0.455 nan 8.150 nan 0.000 0.444 126 S N -0.993 114.349 115.700 -0.598 0.000 2.419 126 S HA -0.188 4.281 4.470 -0.001 0.000 0.233 126 S C 2.002 176.543 174.600 -0.099 0.000 1.016 126 S CA 1.679 59.745 58.200 -0.224 0.000 0.974 126 S CB -0.278 62.888 63.200 -0.057 0.000 0.786 126 S HN 0.686 nan 8.310 nan 0.000 0.492 127 Q N 0.066 119.790 119.800 -0.127 0.000 2.432 127 Q HA 0.186 4.526 4.340 -0.001 0.000 0.205 127 Q C 0.498 176.456 176.000 -0.069 0.000 0.945 127 Q CA 0.245 56.004 55.803 -0.073 0.000 0.924 127 Q CB 0.165 28.862 28.738 -0.067 0.000 1.016 127 Q HN 0.269 nan 8.270 nan 0.000 0.503 128 R N 1.290 121.729 120.500 -0.102 0.000 2.387 128 R HA 0.005 4.345 4.340 -0.001 0.000 0.321 128 R C 0.513 176.789 176.300 -0.041 0.000 1.174 128 R CA 0.094 56.144 56.100 -0.083 0.000 1.002 128 R CB 0.204 30.428 30.300 -0.128 0.000 1.028 128 R HN 0.291 nan 8.270 nan 0.000 0.482 129 Q N 0.255 120.045 119.800 -0.016 0.000 2.435 129 Q HA -0.012 4.328 4.340 -0.001 0.000 0.207 129 Q C -0.143 175.871 176.000 0.024 0.000 0.956 129 Q CA 0.844 56.653 55.803 0.010 0.000 0.917 129 Q CB 0.702 29.447 28.738 0.010 0.000 0.997 129 Q HN 0.419 nan 8.270 nan 0.000 0.497 130 T N -0.328 114.235 114.554 0.015 0.000 2.876 130 T HA 0.610 4.959 4.350 -0.001 0.000 0.289 130 T C -0.031 174.693 174.700 0.039 0.000 1.014 130 T CA -0.086 62.038 62.100 0.039 0.000 0.986 130 T CB 1.758 70.646 68.868 0.032 0.000 1.021 130 T HN 0.462 nan 8.240 nan 0.000 0.458 131 G N 1.564 110.429 108.800 0.108 0.000 2.568 131 G HA2 0.336 4.295 3.960 -0.001 0.000 0.222 131 G HA3 0.336 4.295 3.960 -0.001 0.000 0.222 131 G C -0.505 174.313 174.900 -0.137 0.000 1.321 131 G CA -0.205 44.967 45.100 0.121 0.000 0.893 131 G HN 1.295 nan 8.290 nan 0.000 0.569 132 A N -1.210 121.375 122.820 -0.391 0.000 2.423 132 A HA 0.964 5.283 4.320 -0.001 0.000 0.304 132 A C -0.080 177.289 177.584 -0.359 0.000 1.104 132 A CA 0.622 52.319 52.037 -0.566 0.000 0.757 132 A CB 1.859 20.193 19.000 -1.110 0.000 1.313 132 A HN 1.963 nan 8.150 nan 0.000 0.423 133 S N -0.467 115.021 115.700 -0.352 0.000 2.538 133 S HA 0.725 5.194 4.470 -0.001 0.000 0.288 133 S C -0.405 173.965 174.600 -0.383 0.000 1.108 133 S CA -0.271 57.706 58.200 -0.372 0.000 0.971 133 S CB 1.512 64.434 63.200 -0.463 0.000 1.041 133 S HN 1.753 nan 8.310 nan 0.000 0.483 134 V N -0.414 119.220 119.914 -0.468 0.000 3.167 134 V HA 0.848 4.967 4.120 -0.001 0.000 0.310 134 V C -1.772 173.909 176.094 -0.688 0.000 1.207 134 V CA -1.064 60.987 62.300 -0.414 0.000 1.059 134 V CB 1.465 33.230 31.823 -0.098 0.000 1.079 134 V HN 0.714 nan 8.190 nan 0.000 0.446 135 F N 0.436 120.320 119.950 -0.111 0.000 2.547 135 F HA 0.881 5.407 4.527 -0.001 0.000 0.316 135 F C 0.401 176.170 175.800 -0.051 0.000 1.121 135 F CA -0.321 57.625 58.000 -0.090 0.000 0.911 135 F CB 2.181 41.086 39.000 -0.158 0.000 1.179 135 F HN 0.902 nan 8.300 nan 0.000 0.443 136 A N 3.072 126.041 122.820 0.247 0.000 2.317 136 A HA 0.721 5.040 4.320 -0.001 0.000 0.327 136 A C -2.117 175.758 177.584 0.484 0.000 1.178 136 A CA -0.589 51.648 52.037 0.334 0.000 0.817 136 A CB 0.734 19.993 19.000 0.431 0.000 1.189 136 A HN 0.748 nan 8.150 nan 0.000 0.489 137 Y N 2.455 122.941 120.300 0.310 0.000 2.361 137 Y HA 0.298 4.847 4.550 -0.001 0.000 0.328 137 Y C -0.101 175.903 175.900 0.172 0.000 1.044 137 Y CA -0.577 57.691 58.100 0.279 0.000 1.085 137 Y CB 1.145 39.685 38.460 0.133 0.000 1.194 137 Y HN 0.832 nan 8.280 nan 0.000 0.438 138 H N 5.836 124.688 119.070 -0.363 0.000 3.004 138 H HA 0.425 4.980 4.556 -0.001 0.000 0.316 138 H C -0.832 174.284 175.328 -0.354 0.000 1.014 138 H CA 0.997 56.650 56.048 -0.659 0.000 1.454 138 H CB 0.411 29.750 29.762 -0.704 0.000 1.472 138 H HN 0.596 nan 8.280 nan 0.000 0.571 139 V N 3.548 123.288 119.914 -0.290 0.000 2.962 139 V HA 0.174 4.293 4.120 -0.001 0.000 0.313 139 V C 0.797 176.837 176.094 -0.089 0.000 1.099 139 V CA -1.019 61.254 62.300 -0.045 0.000 0.971 139 V CB 1.799 33.663 31.823 0.069 0.000 1.028 139 V HN 0.604 nan 8.190 nan 0.000 0.430 140 L N 0.784 122.015 121.223 0.013 0.000 2.093 140 L HA 0.247 4.586 4.340 -0.001 0.000 0.208 140 L C 0.930 177.813 176.870 0.023 0.000 1.085 140 L CA 1.962 56.811 54.840 0.015 0.000 0.755 140 L CB -0.324 41.756 42.059 0.034 0.000 0.904 140 L HN 0.887 nan 8.230 nan 0.000 0.435 141 D N -0.514 119.932 120.400 0.076 0.000 2.634 141 D HA 0.212 4.852 4.640 -0.001 0.000 0.318 141 D C -1.800 174.615 176.300 0.192 0.000 1.226 141 D CA -1.236 52.824 54.000 0.100 0.000 0.899 141 D CB 0.909 41.758 40.800 0.082 0.000 1.025 141 D HN 0.162 nan 8.370 nan 0.000 0.501 142 P HA -0.176 nan 4.420 nan 0.000 0.218 142 P C 1.426 178.861 177.300 0.224 0.000 1.148 142 P CA 1.005 64.239 63.100 0.223 0.000 0.822 142 P CB 0.314 32.068 31.700 0.091 0.000 0.784 143 E N 1.044 121.313 120.200 0.114 0.000 2.333 143 E HA -0.213 4.136 4.350 -0.001 0.000 0.200 143 E C 1.543 178.145 176.600 0.002 0.000 1.010 143 E CA 1.118 57.553 56.400 0.057 0.000 0.841 143 E CB -0.826 28.890 29.700 0.027 0.000 0.757 143 E HN 0.316 nan 8.360 nan 0.000 0.508 144 R N -0.784 119.679 120.500 -0.061 0.000 2.310 144 R HA 0.162 4.501 4.340 -0.001 0.000 0.202 144 R C 0.058 176.010 176.300 -0.579 0.000 0.933 144 R CA 0.229 56.114 56.100 -0.359 0.000 1.054 144 R CB 0.214 30.139 30.300 -0.625 0.000 0.985 144 R HN 0.177 nan 8.270 nan 0.000 0.489 145 Y N -1.488 118.875 120.300 0.106 0.000 2.693 145 Y HA 0.457 5.006 4.550 -0.001 0.000 0.331 145 Y C 0.922 176.901 175.900 0.132 0.000 1.092 145 Y CA -1.396 56.796 58.100 0.154 0.000 1.131 145 Y CB 0.636 39.236 38.460 0.233 0.000 1.318 145 Y HN -0.143 nan 8.280 nan 0.000 0.510 146 G N 0.589 109.605 108.800 0.359 0.000 2.378 146 G HA2 0.437 4.396 3.960 -0.001 0.000 0.255 146 G HA3 0.437 4.396 3.960 -0.001 0.000 0.255 146 G C -1.218 173.816 174.900 0.224 0.000 1.270 146 G CA -0.164 45.079 45.100 0.239 0.000 0.876 146 G HN 0.323 nan 8.290 nan 0.000 0.521 147 V N 3.020 123.027 119.914 0.154 0.000 2.495 147 V HA 0.447 4.566 4.120 -0.001 0.000 0.298 147 V C -0.038 176.090 176.094 0.056 0.000 1.031 147 V CA -0.885 61.490 62.300 0.126 0.000 0.871 147 V CB 1.653 33.545 31.823 0.114 0.000 0.988 147 V HN 0.565 nan 8.190 nan 0.000 0.432 148 V N 4.659 124.586 119.914 0.022 0.000 2.398 148 V HA 0.532 4.651 4.120 -0.001 0.000 0.286 148 V C -0.124 175.820 176.094 -0.250 0.000 1.026 148 V CA -0.203 62.006 62.300 -0.152 0.000 0.868 148 V CB 1.618 33.287 31.823 -0.258 0.000 0.982 148 V HN 1.033 nan 8.190 nan 0.000 0.443 149 E N 5.252 125.283 120.200 -0.281 0.000 2.191 149 E HA 0.488 4.837 4.350 -0.001 0.000 0.278 149 E C -1.619 174.756 176.600 -0.375 0.000 0.972 149 E CA -0.527 55.755 56.400 -0.196 0.000 0.804 149 E CB 1.298 30.963 29.700 -0.059 0.000 1.110 149 E HN 0.624 nan 8.360 nan 0.000 0.394 150 F N 2.175 122.137 119.950 0.020 0.000 2.538 150 F HA 0.212 4.738 4.527 -0.001 0.000 0.325 150 F C 0.534 176.336 175.800 0.003 0.000 1.066 150 F CA -0.922 57.071 58.000 -0.012 0.000 0.946 150 F CB 1.201 40.165 39.000 -0.061 0.000 1.199 150 F HN 0.476 nan 8.300 nan 0.000 0.473 151 D N 0.292 120.804 120.400 0.186 0.000 2.433 151 D HA 0.065 4.705 4.640 -0.001 0.000 0.255 151 D C 0.543 176.901 176.300 0.097 0.000 1.226 151 D CA -0.356 53.709 54.000 0.109 0.000 1.015 151 D CB 0.457 41.298 40.800 0.069 0.000 1.091 151 D HN 0.616 nan 8.370 nan 0.000 0.527 152 Q N -0.546 119.292 119.800 0.063 0.000 2.364 152 Q HA -0.023 4.316 4.340 -0.001 0.000 0.209 152 Q C 1.640 177.656 176.000 0.028 0.000 0.977 152 Q CA 1.289 57.119 55.803 0.044 0.000 0.885 152 Q CB -0.202 28.556 28.738 0.033 0.000 0.941 152 Q HN 0.744 nan 8.270 nan 0.000 0.464 153 G N -0.452 108.366 108.800 0.030 0.000 3.042 153 G HA2 0.237 4.197 3.960 -0.001 0.000 0.212 153 G HA3 0.237 4.197 3.960 -0.001 0.000 0.212 153 G C 0.845 175.743 174.900 -0.002 0.000 1.166 153 G CA 0.244 45.351 45.100 0.012 0.000 0.767 153 G HN 0.427 nan 8.290 nan 0.000 0.546 154 G N -0.169 108.635 108.800 0.007 0.000 2.137 154 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.237 154 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.237 154 G C 0.238 175.179 174.900 0.069 0.000 1.002 154 G CA 0.386 45.449 45.100 -0.062 0.000 0.702 154 G HN 0.665 nan 8.290 nan 0.000 0.515 155 K N 0.684 121.184 120.400 0.165 0.000 2.183 155 K HA 0.699 5.018 4.320 -0.001 0.000 0.274 155 K C 0.774 177.524 176.600 0.250 0.000 1.009 155 K CA -0.061 56.335 56.287 0.182 0.000 0.888 155 K CB 0.919 33.466 32.500 0.079 0.000 1.078 155 K HN 0.629 nan 8.250 nan 0.000 0.459 156 A N 5.342 128.282 122.820 0.200 0.000 2.522 156 A HA 0.122 4.442 4.320 -0.001 0.000 0.256 156 A C 0.939 178.469 177.584 -0.089 0.000 1.086 156 A CA 0.033 51.990 52.037 -0.133 0.000 0.763 156 A CB -0.578 18.332 19.000 -0.150 0.000 1.024 156 A HN 0.886 nan 8.150 nan 0.000 0.502 157 I N 0.534 121.031 120.570 -0.121 0.000 4.312 157 I HA 0.275 4.444 4.170 -0.001 0.000 0.324 157 I C 0.568 176.651 176.117 -0.056 0.000 1.298 157 I CA 0.463 61.730 61.300 -0.055 0.000 1.231 157 I CB 0.146 38.135 38.000 -0.018 0.000 1.152 157 I HN 0.554 nan 8.210 nan 0.000 0.421 158 S N 0.625 116.273 115.700 -0.087 0.000 2.615 158 S HA 0.758 5.228 4.470 -0.001 0.000 0.269 158 S C -1.253 173.309 174.600 -0.064 0.000 1.161 158 S CA -0.793 57.374 58.200 -0.054 0.000 0.817 158 S CB 2.093 65.276 63.200 -0.028 0.000 1.131 158 S HN 0.193 nan 8.310 nan 0.000 0.467 159 L N 0.680 121.889 121.223 -0.023 0.000 2.401 159 L HA 0.695 5.034 4.340 -0.001 0.000 0.266 159 L C -0.815 176.067 176.870 0.020 0.000 0.991 159 L CA -0.438 54.401 54.840 -0.001 0.000 0.818 159 L CB 2.228 44.300 42.059 0.020 0.000 1.321 159 L HN 0.796 nan 8.230 nan 0.000 0.413 160 E N 1.732 121.954 120.200 0.036 0.000 2.278 160 E HA 0.226 4.576 4.350 -0.001 0.000 0.272 160 E C -1.484 175.155 176.600 0.065 0.000 0.890 160 E CA -0.805 55.621 56.400 0.043 0.000 0.770 160 E CB 3.026 32.749 29.700 0.038 0.000 1.212 160 E HN 0.376 nan 8.360 nan 0.000 0.415 161 E N 2.942 123.179 120.200 0.061 0.000 2.223 161 E HA 0.050 4.400 4.350 -0.001 0.000 0.282 161 E C -0.806 175.829 176.600 0.057 0.000 1.046 161 E CA -0.065 56.378 56.400 0.072 0.000 0.857 161 E CB 0.289 30.026 29.700 0.062 0.000 1.055 161 E HN 0.339 nan 8.360 nan 0.000 0.409 162 K N 3.885 124.325 120.400 0.066 0.000 3.540 162 K HA -0.163 4.157 4.320 -0.001 0.000 0.274 162 K C -2.125 174.494 176.600 0.032 0.000 0.890 162 K CA 0.536 56.846 56.287 0.038 0.000 0.701 162 K CB -1.354 31.149 32.500 0.005 0.000 1.523 162 K HN 0.556 nan 8.250 nan 0.000 0.450 163 P HA -0.065 nan 4.420 nan 0.000 0.271 163 P C 0.710 178.026 177.300 0.027 0.000 1.218 163 P CA -0.074 63.047 63.100 0.034 0.000 0.780 163 P CB 0.842 32.566 31.700 0.041 0.000 0.901 164 L N 0.996 122.231 121.223 0.020 0.000 2.179 164 L HA -0.029 4.310 4.340 -0.001 0.000 0.208 164 L C 0.688 177.569 176.870 0.019 0.000 1.096 164 L CA 1.429 56.279 54.840 0.016 0.000 0.779 164 L CB 0.054 42.120 42.059 0.012 0.000 0.922 164 L HN 0.467 nan 8.230 nan 0.000 0.443 165 E N 0.028 120.241 120.200 0.023 0.000 2.593 165 E HA 0.259 4.608 4.350 -0.001 0.000 0.232 165 E C -2.357 174.261 176.600 0.031 0.000 1.026 165 E CA -1.768 54.647 56.400 0.025 0.000 0.772 165 E CB 1.124 30.837 29.700 0.022 0.000 1.310 165 E HN 0.056 nan 8.360 nan 0.000 0.413 166 P HA 0.074 nan 4.420 nan 0.000 0.271 166 P C 0.064 177.392 177.300 0.046 0.000 1.218 166 P CA -0.295 62.833 63.100 0.045 0.000 0.780 166 P CB 0.950 32.680 31.700 0.049 0.000 0.901 167 K N 0.231 120.662 120.400 0.052 0.000 2.393 167 K HA 0.149 4.468 4.320 -0.001 0.000 0.193 167 K C 0.658 177.308 176.600 0.084 0.000 1.026 167 K CA 0.300 56.621 56.287 0.057 0.000 1.064 167 K CB 0.236 32.763 32.500 0.044 0.000 0.833 167 K HN 0.599 nan 8.250 nan 0.000 0.521 168 S N -1.214 114.542 115.700 0.094 0.000 2.636 168 S HA 0.243 4.712 4.470 -0.001 0.000 0.268 168 S C -0.775 173.862 174.600 0.060 0.000 1.159 168 S CA -0.988 57.296 58.200 0.140 0.000 0.815 168 S CB 0.808 64.163 63.200 0.259 0.000 1.130 168 S HN -0.029 nan 8.310 nan 0.000 0.471 169 N N 0.067 118.744 118.700 -0.038 0.000 2.268 169 N HA 0.198 4.937 4.740 -0.001 0.000 0.204 169 N C -1.271 173.953 175.510 -0.477 0.000 1.124 169 N CA 0.226 53.071 53.050 -0.342 0.000 0.838 169 N CB -0.094 37.963 38.487 -0.717 0.000 0.994 169 N HN 0.549 nan 8.380 nan 0.000 0.489 170 Y N 1.078 121.387 120.300 0.015 0.000 2.425 170 Y HA 0.424 4.973 4.550 -0.001 0.000 0.347 170 Y C 0.604 176.569 175.900 0.108 0.000 0.976 170 Y CA -0.795 57.375 58.100 0.117 0.000 1.190 170 Y CB 0.807 39.457 38.460 0.315 0.000 1.136 170 Y HN -0.067 nan 8.280 nan 0.000 0.517 171 A N 3.120 126.054 122.820 0.190 0.000 2.304 171 A HA 0.641 4.961 4.320 -0.001 0.000 0.301 171 A C -0.645 176.989 177.584 0.084 0.000 1.132 171 A CA -0.692 51.439 52.037 0.157 0.000 0.819 171 A CB 0.529 19.565 19.000 0.060 0.000 1.094 171 A HN 0.516 nan 8.150 nan 0.000 0.492 172 V N 2.893 122.856 119.914 0.081 0.000 2.408 172 V HA 0.308 4.427 4.120 -0.001 0.000 0.267 172 V C 1.187 177.183 176.094 -0.163 0.000 1.047 172 V CA 0.147 62.458 62.300 0.018 0.000 0.937 172 V CB 0.535 32.437 31.823 0.132 0.000 0.999 172 V HN 1.099 nan 8.190 nan 0.000 0.472 173 T N 2.097 116.366 114.554 -0.475 0.000 2.813 173 T HA 0.277 4.626 4.350 -0.001 0.000 0.297 173 T C 1.073 175.517 174.700 -0.426 0.000 1.036 173 T CA 0.068 61.604 62.100 -0.940 0.000 1.044 173 T CB 1.216 69.262 68.868 -1.369 0.000 0.993 173 T HN 0.846 nan 8.240 nan 0.000 0.535 174 G N 0.888 109.612 108.800 -0.127 0.000 3.392 174 G HA2 0.436 4.395 3.960 -0.001 0.000 0.247 174 G HA3 0.436 4.395 3.960 -0.001 0.000 0.247 174 G C -0.495 174.306 174.900 -0.164 0.000 1.161 174 G CA -0.322 44.796 45.100 0.030 0.000 1.739 174 G HN 0.723 nan 8.290 nan 0.000 0.619 175 L N 0.402 121.225 121.223 -0.666 0.000 2.476 175 L HA 0.680 5.019 4.340 -0.001 0.000 0.269 175 L C -1.894 174.604 176.870 -0.619 0.000 0.965 175 L CA -1.416 53.149 54.840 -0.458 0.000 0.845 175 L CB 1.319 43.203 42.059 -0.291 0.000 1.259 175 L HN 0.169 nan 8.230 nan 0.000 0.403 176 Y N 4.478 124.745 120.300 -0.054 0.000 2.433 176 Y HA 0.627 5.176 4.550 -0.001 0.000 0.337 176 Y C -1.021 174.581 175.900 -0.497 0.000 1.026 176 Y CA -0.799 57.174 58.100 -0.212 0.000 1.037 176 Y CB 1.719 40.093 38.460 -0.145 0.000 1.245 176 Y HN 0.360 nan 8.280 nan 0.000 0.443 177 F N 2.772 122.475 119.950 -0.411 0.000 2.436 177 F HA 0.621 5.147 4.527 -0.001 0.000 0.340 177 F C -0.721 174.708 175.800 -0.619 0.000 1.113 177 F CA -1.135 56.663 58.000 -0.336 0.000 1.022 177 F CB 1.044 39.911 39.000 -0.221 0.000 1.128 177 F HN 0.372 nan 8.300 nan 0.000 0.466 178 Y N 0.828 121.184 120.300 0.093 0.000 2.545 178 Y HA 0.341 4.890 4.550 -0.001 0.000 0.348 178 Y C -0.121 175.801 175.900 0.036 0.000 1.002 178 Y CA -1.391 56.689 58.100 -0.035 0.000 1.039 178 Y CB 1.468 39.886 38.460 -0.071 0.000 1.271 178 Y HN 0.581 nan 8.280 nan 0.000 0.467 179 D N -0.238 120.292 120.400 0.218 0.000 2.469 179 D HA 0.092 4.732 4.640 -0.001 0.000 0.278 179 D C 0.318 176.723 176.300 0.174 0.000 1.231 179 D CA -0.400 53.707 54.000 0.178 0.000 1.075 179 D CB 0.425 41.320 40.800 0.159 0.000 1.121 179 D HN 0.497 nan 8.370 nan 0.000 0.571 180 Q N -1.252 118.617 119.800 0.116 0.000 2.541 180 Q HA -0.043 4.297 4.340 -0.001 0.000 0.215 180 Q C 1.633 177.661 176.000 0.046 0.000 0.977 180 Q CA 1.025 56.871 55.803 0.072 0.000 0.934 180 Q CB -0.258 28.506 28.738 0.044 0.000 0.988 180 Q HN 0.478 nan 8.270 nan 0.000 0.521 181 Q N -0.831 119.010 119.800 0.069 0.000 2.389 181 Q HA 0.002 4.341 4.340 -0.001 0.000 0.204 181 Q C 1.905 177.848 176.000 -0.094 0.000 0.944 181 Q CA 0.449 56.236 55.803 -0.026 0.000 0.908 181 Q CB 0.143 28.825 28.738 -0.093 0.000 1.002 181 Q HN 0.285 nan 8.270 nan 0.000 0.493 182 V N 0.204 120.082 119.914 -0.061 0.000 2.295 182 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 182 V C 2.047 177.939 176.094 -0.338 0.000 1.049 182 V CA 1.570 63.676 62.300 -0.323 0.000 1.024 182 V CB -0.149 31.234 31.823 -0.734 0.000 0.648 182 V HN 0.183 nan 8.190 nan 0.000 0.447 183 V N 0.432 120.246 119.914 -0.166 0.000 2.287 183 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 183 V C 2.361 178.415 176.094 -0.066 0.000 1.053 183 V CA 2.555 64.822 62.300 -0.055 0.000 1.027 183 V CB -0.827 31.012 31.823 0.027 0.000 0.646 183 V HN 0.597 nan 8.190 nan 0.000 0.447 184 D N -0.215 120.140 120.400 -0.075 0.000 2.144 184 D HA -0.096 4.543 4.640 -0.001 0.000 0.199 184 D C 2.046 178.286 176.300 -0.100 0.000 0.984 184 D CA 1.161 55.118 54.000 -0.072 0.000 0.834 184 D CB -0.222 40.538 40.800 -0.066 0.000 0.955 184 D HN 0.407 nan 8.370 nan 0.000 0.465 185 I N 1.027 121.505 120.570 -0.154 0.000 2.163 185 I HA -0.282 3.887 4.170 -0.001 0.000 0.243 185 I C 2.418 178.453 176.117 -0.138 0.000 1.085 185 I CA 1.190 62.385 61.300 -0.175 0.000 1.347 185 I CB -0.262 37.581 38.000 -0.261 0.000 1.044 185 I HN -0.059 nan 8.210 nan 0.000 0.408 186 A N 0.711 123.443 122.820 -0.147 0.000 1.972 186 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 186 A C 2.381 179.944 177.584 -0.035 0.000 1.169 186 A CA 1.269 53.257 52.037 -0.082 0.000 0.635 186 A CB -0.534 18.451 19.000 -0.026 0.000 0.810 186 A HN 0.318 nan 8.150 nan 0.000 0.446 187 R N -0.217 120.261 120.500 -0.036 0.000 2.080 187 R HA -0.147 4.192 4.340 -0.001 0.000 0.236 187 R C 0.837 177.121 176.300 -0.026 0.000 1.137 187 R CA 1.647 57.734 56.100 -0.021 0.000 0.943 187 R CB -0.454 29.832 30.300 -0.024 0.000 0.846 187 R HN 0.391 nan 8.270 nan 0.000 0.431 188 D N 0.295 120.670 120.400 -0.041 0.000 2.349 188 D HA 0.077 4.717 4.640 -0.001 0.000 0.224 188 D C 0.344 176.621 176.300 -0.038 0.000 1.029 188 D CA 0.307 54.283 54.000 -0.040 0.000 0.879 188 D CB 0.031 40.800 40.800 -0.052 0.000 0.906 188 D HN 0.099 nan 8.370 nan 0.000 0.528 189 L N 0.645 121.846 121.223 -0.036 0.000 2.452 189 L HA 0.097 4.436 4.340 -0.001 0.000 0.267 189 L C 0.680 177.539 176.870 -0.018 0.000 1.188 189 L CA -0.271 54.551 54.840 -0.030 0.000 0.821 189 L CB 0.568 42.612 42.059 -0.026 0.000 1.102 189 L HN -0.202 nan 8.230 nan 0.000 0.470 190 K N 4.453 124.844 120.400 -0.015 0.000 2.206 190 K HA 0.440 4.759 4.320 -0.001 0.000 0.264 190 K C -2.543 174.054 176.600 -0.005 0.000 0.967 190 K CA -2.010 54.272 56.287 -0.010 0.000 0.844 190 K CB 1.299 33.793 32.500 -0.010 0.000 1.099 190 K HN 0.046 nan 8.250 nan 0.000 0.441 191 P HA 0.074 nan 4.420 nan 0.000 0.269 191 P C -0.655 176.646 177.300 0.002 0.000 1.209 191 P CA -0.284 62.817 63.100 0.001 0.000 0.776 191 P CB 0.799 32.500 31.700 0.002 0.000 0.876 192 S N 2.507 118.210 115.700 0.005 0.000 2.661 192 S HA 0.339 4.808 4.470 -0.001 0.000 0.265 192 S C -1.672 172.931 174.600 0.005 0.000 1.225 192 S CA -0.962 57.241 58.200 0.006 0.000 0.986 192 S CB -0.327 62.879 63.200 0.010 0.000 1.008 192 S HN 0.233 nan 8.310 nan 0.000 0.565 193 P HA 0.148 nan 4.420 nan 0.000 0.230 193 P C 1.189 178.491 177.300 0.004 0.000 1.158 193 P CA 0.568 63.670 63.100 0.004 0.000 0.769 193 P CB 0.076 31.779 31.700 0.005 0.000 0.807 194 R N -1.092 119.411 120.500 0.005 0.000 2.062 194 R HA 0.171 4.510 4.340 -0.001 0.000 0.229 194 R C 1.256 177.557 176.300 0.002 0.000 1.128 194 R CA 1.415 57.517 56.100 0.003 0.000 0.960 194 R CB -0.478 29.825 30.300 0.005 0.000 0.855 194 R HN 0.205 nan 8.270 nan 0.000 0.432 195 G N 0.233 109.036 108.800 0.004 0.000 2.189 195 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.113 195 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.113 195 G C -0.644 174.259 174.900 0.005 0.000 1.038 195 G CA -0.568 44.534 45.100 0.004 0.000 0.704 195 G HN 0.148 nan 8.290 nan 0.000 0.490 196 E N -0.462 119.743 120.200 0.008 0.000 2.378 196 E HA 0.597 4.947 4.350 -0.001 0.000 0.265 196 E C -0.218 176.388 176.600 0.011 0.000 0.932 196 E CA -0.962 55.444 56.400 0.010 0.000 0.795 196 E CB 1.616 31.325 29.700 0.014 0.000 1.296 196 E HN 0.171 nan 8.360 nan 0.000 0.438 197 L N 2.094 123.325 121.223 0.013 0.000 2.270 197 L HA 0.217 4.557 4.340 -0.001 0.000 0.286 197 L C 0.184 177.065 176.870 0.018 0.000 1.059 197 L CA -0.415 54.433 54.840 0.013 0.000 0.839 197 L CB 0.329 42.397 42.059 0.015 0.000 1.221 197 L HN 0.143 nan 8.230 nan 0.000 0.431 198 E N 2.577 122.786 120.200 0.016 0.000 2.283 198 E HA 0.060 4.409 4.350 -0.001 0.000 0.278 198 E C 0.765 177.374 176.600 0.015 0.000 1.027 198 E CA -0.384 56.030 56.400 0.024 0.000 0.843 198 E CB 2.611 32.329 29.700 0.028 0.000 1.062 198 E HN 0.437 nan 8.360 nan 0.000 0.401 199 I N 2.769 123.346 120.570 0.011 0.000 2.614 199 I HA -0.202 3.967 4.170 -0.001 0.000 0.258 199 I C 1.774 177.893 176.117 0.003 0.000 1.189 199 I CA 1.496 62.771 61.300 -0.040 0.000 1.462 199 I CB -0.063 37.841 38.000 -0.160 0.000 1.092 199 I HN 0.423 nan 8.210 nan 0.000 0.442 200 T N 0.283 114.866 114.554 0.048 0.000 2.867 200 T HA -0.129 4.220 4.350 -0.001 0.000 0.268 200 T C 1.469 176.201 174.700 0.055 0.000 1.057 200 T CA 1.559 63.704 62.100 0.075 0.000 1.136 200 T CB -0.250 68.670 68.868 0.086 0.000 0.874 200 T HN 0.357 nan 8.240 nan 0.000 0.466 201 D N 0.613 121.032 120.400 0.031 0.000 2.149 201 D HA 0.002 4.641 4.640 -0.001 0.000 0.201 201 D C 2.250 178.556 176.300 0.010 0.000 0.972 201 D CA 0.449 54.459 54.000 0.016 0.000 0.835 201 D CB -0.408 40.392 40.800 0.001 0.000 0.966 201 D HN 0.194 nan 8.370 nan 0.000 0.476 202 V N 1.774 121.687 119.914 -0.001 0.000 2.261 202 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 202 V C 2.106 178.279 176.094 0.132 0.000 1.047 202 V CA 1.544 63.837 62.300 -0.012 0.000 1.015 202 V CB -0.490 31.262 31.823 -0.118 0.000 0.642 202 V HN 0.155 nan 8.190 nan 0.000 0.446 203 N N 0.085 118.881 118.700 0.161 0.000 2.094 203 N HA -0.219 4.520 4.740 -0.001 0.000 0.191 203 N C 1.973 177.588 175.510 0.176 0.000 1.023 203 N CA 1.702 54.885 53.050 0.222 0.000 0.857 203 N CB -0.503 38.089 38.487 0.174 0.000 1.013 203 N HN 0.436 nan 8.380 nan 0.000 0.426 204 R N 0.713 121.275 120.500 0.103 0.000 2.096 204 R HA -0.008 4.331 4.340 -0.001 0.000 0.235 204 R C 2.009 178.341 176.300 0.052 0.000 1.127 204 R CA 1.204 57.343 56.100 0.065 0.000 0.968 204 R CB -0.167 30.155 30.300 0.036 0.000 0.861 204 R HN 0.198 nan 8.270 nan 0.000 0.440 205 A N -0.017 122.821 122.820 0.030 0.000 1.908 205 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 205 A C 1.828 179.380 177.584 -0.053 0.000 1.181 205 A CA 1.316 53.322 52.037 -0.051 0.000 0.627 205 A CB -0.731 18.189 19.000 -0.133 0.000 0.818 205 A HN 0.483 nan 8.150 nan 0.000 0.445 206 Y N -1.291 119.009 120.300 -0.001 0.000 2.263 206 Y HA -0.067 4.482 4.550 -0.001 0.000 0.292 206 Y C 2.202 178.103 175.900 0.002 0.000 1.130 206 Y CA 1.092 59.198 58.100 0.009 0.000 1.179 206 Y CB -0.265 38.220 38.460 0.042 0.000 0.998 206 Y HN 0.331 nan 8.280 nan 0.000 0.532 207 L N 0.617 121.935 121.223 0.157 0.000 2.046 207 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 207 L C 1.795 178.689 176.870 0.041 0.000 1.077 207 L CA 1.899 56.784 54.840 0.075 0.000 0.747 207 L CB -0.537 41.549 42.059 0.044 0.000 0.896 207 L HN 0.192 nan 8.230 nan 0.000 0.432 208 E N -0.931 119.285 120.200 0.027 0.000 2.418 208 E HA -0.109 4.240 4.350 -0.001 0.000 0.197 208 E C 1.543 178.142 176.600 -0.002 0.000 1.026 208 E CA 0.281 56.684 56.400 0.004 0.000 0.862 208 E CB 0.086 29.781 29.700 -0.008 0.000 0.799 208 E HN 0.483 nan 8.360 nan 0.000 0.518 209 R N -0.676 119.827 120.500 0.004 0.000 2.393 209 R HA 0.128 4.467 4.340 -0.001 0.000 0.244 209 R C 0.914 177.226 176.300 0.020 0.000 0.920 209 R CA 0.400 56.499 56.100 -0.002 0.000 1.076 209 R CB 0.868 31.152 30.300 -0.026 0.000 1.119 209 R HN 0.133 nan 8.270 nan 0.000 0.524 210 G N 1.521 110.339 108.800 0.030 0.000 2.179 210 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.257 210 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.257 210 G C 0.340 175.269 174.900 0.048 0.000 1.010 210 G CA 0.304 45.423 45.100 0.031 0.000 0.736 210 G HN 0.450 nan 8.290 nan 0.000 0.513 211 Q N -1.250 118.606 119.800 0.093 0.000 2.165 211 Q HA 0.474 4.813 4.340 -0.001 0.000 0.245 211 Q C 0.037 176.109 176.000 0.119 0.000 0.841 211 Q CA -0.412 55.466 55.803 0.124 0.000 1.078 211 Q CB 0.977 29.836 28.738 0.202 0.000 1.169 211 Q HN 0.398 nan 8.270 nan 0.000 0.475 212 L N 0.986 122.251 121.223 0.069 0.000 2.280 212 L HA 0.393 4.732 4.340 -0.001 0.000 0.287 212 L C -0.529 176.312 176.870 -0.047 0.000 1.023 212 L CA -0.204 54.638 54.840 0.003 0.000 0.819 212 L CB 1.831 43.913 42.059 0.038 0.000 1.212 212 L HN -0.091 nan 8.230 nan 0.000 0.420 213 S N 4.776 120.411 115.700 -0.109 0.000 2.422 213 S HA 0.618 5.088 4.470 -0.001 0.000 0.298 213 S C -0.707 173.788 174.600 -0.175 0.000 1.118 213 S CA -0.563 57.560 58.200 -0.129 0.000 1.083 213 S CB 0.609 63.714 63.200 -0.159 0.000 0.971 213 S HN 0.446 nan 8.310 nan 0.000 0.478 214 V N 6.299 126.149 119.914 -0.105 0.000 2.313 214 V HA 0.438 4.557 4.120 -0.001 0.000 0.278 214 V C -0.215 175.847 176.094 -0.054 0.000 1.017 214 V CA -0.724 61.526 62.300 -0.082 0.000 0.823 214 V CB 1.217 33.056 31.823 0.028 0.000 1.010 214 V HN 0.803 nan 8.190 nan 0.000 0.443 215 E N 3.920 124.020 120.200 -0.167 0.000 2.266 215 E HA 0.432 4.781 4.350 -0.001 0.000 0.277 215 E C -0.443 176.212 176.600 0.092 0.000 1.018 215 E CA -0.788 55.574 56.400 -0.062 0.000 0.840 215 E CB 2.313 31.948 29.700 -0.108 0.000 1.082 215 E HN 0.314 nan 8.360 nan 0.000 0.395 216 I N 2.502 123.117 120.570 0.076 0.000 2.471 216 I HA 0.112 4.281 4.170 -0.001 0.000 0.286 216 I C 0.633 176.888 176.117 0.230 0.000 1.079 216 I CA -0.113 61.254 61.300 0.111 0.000 1.398 216 I CB 0.123 38.105 38.000 -0.030 0.000 1.403 216 I HN 0.425 nan 8.210 nan 0.000 0.530 217 M N 6.209 125.997 119.600 0.314 0.000 2.069 217 M HA 0.429 4.908 4.480 -0.001 0.000 0.349 217 M C 0.570 177.140 176.300 0.448 0.000 1.194 217 M CA -0.364 55.131 55.300 0.326 0.000 1.081 217 M CB 0.497 33.254 32.600 0.262 0.000 1.500 217 M HN 0.713 nan 8.290 nan 0.000 0.438 218 G N 3.878 112.952 108.800 0.457 0.000 2.630 218 G HA2 0.024 3.984 3.960 -0.001 0.000 0.236 218 G HA3 0.024 3.984 3.960 -0.001 0.000 0.236 218 G C 0.761 175.830 174.900 0.281 0.000 1.248 218 G CA -0.550 44.745 45.100 0.325 0.000 0.844 218 G HN 0.993 nan 8.290 nan 0.000 0.588 219 R N 0.347 120.905 120.500 0.097 0.000 2.193 219 R HA -0.040 4.299 4.340 -0.001 0.000 0.229 219 R C 2.074 178.430 176.300 0.093 0.000 1.110 219 R CA 1.295 57.406 56.100 0.017 0.000 0.988 219 R CB -0.533 29.732 30.300 -0.059 0.000 0.871 219 R HN 0.498 nan 8.270 nan 0.000 0.458 220 G N 0.274 109.114 108.800 0.065 0.000 2.559 220 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.216 220 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.216 220 G C -0.134 174.761 174.900 -0.009 0.000 1.126 220 G CA 0.125 45.224 45.100 -0.002 0.000 0.778 220 G HN 0.285 nan 8.290 nan 0.000 0.543 221 Y N -0.137 120.297 120.300 0.223 0.000 2.376 221 Y HA 0.556 5.105 4.550 -0.001 0.000 0.325 221 Y C 0.477 176.569 175.900 0.319 0.000 1.199 221 Y CA -0.804 57.438 58.100 0.237 0.000 1.206 221 Y CB 1.684 40.273 38.460 0.216 0.000 1.229 221 Y HN 0.081 nan 8.280 nan 0.000 0.480 222 A N 2.568 125.610 122.820 0.370 0.000 2.288 222 A HA 0.498 4.817 4.320 -0.001 0.000 0.320 222 A C -1.959 175.582 177.584 -0.072 0.000 1.217 222 A CA -0.472 51.643 52.037 0.129 0.000 0.840 222 A CB 0.211 19.111 19.000 -0.167 0.000 1.179 222 A HN 0.779 nan 8.150 nan 0.000 0.504 223 W N 4.687 125.646 121.300 -0.568 0.000 2.499 223 W HA 0.649 5.308 4.660 -0.002 0.000 0.320 223 W C -2.038 174.102 176.519 -0.633 0.000 1.010 223 W CA -0.953 55.868 57.345 -0.874 0.000 1.267 223 W CB 0.842 29.445 29.460 -1.428 0.000 1.316 223 W HN 0.559 nan 8.180 nan 0.000 0.431 224 L N 5.703 126.369 121.223 -0.928 0.000 2.341 224 L HA 0.478 4.817 4.340 -0.001 0.000 0.267 224 L C -0.567 175.808 176.870 -0.825 0.000 1.009 224 L CA -1.058 53.288 54.840 -0.825 0.000 0.819 224 L CB 2.071 43.798 42.059 -0.554 0.000 1.323 224 L HN 0.336 nan 8.230 nan 0.000 0.425 225 D N -0.009 119.995 120.400 -0.661 0.000 2.375 225 D HA 0.233 4.872 4.640 -0.001 0.000 0.247 225 D C 0.103 176.259 176.300 -0.240 0.000 1.061 225 D CA -0.399 53.358 54.000 -0.405 0.000 0.834 225 D CB 2.091 42.667 40.800 -0.373 0.000 1.247 225 D HN 0.543 nan 8.370 nan 0.000 0.489 226 T N 0.601 115.062 114.554 -0.154 0.000 3.240 226 T HA 0.370 4.719 4.350 -0.001 0.000 0.248 226 T C 1.358 176.014 174.700 -0.073 0.000 0.929 226 T CA -0.189 61.843 62.100 -0.113 0.000 0.939 226 T CB -0.079 68.733 68.868 -0.093 0.000 1.114 226 T HN 0.358 nan 8.240 nan 0.000 0.558 227 G N 1.467 110.217 108.800 -0.084 0.000 2.572 227 G HA2 0.238 4.198 3.960 -0.001 0.000 0.216 227 G HA3 0.238 4.198 3.960 -0.001 0.000 0.216 227 G C 0.709 175.543 174.900 -0.110 0.000 1.133 227 G CA 0.696 45.751 45.100 -0.075 0.000 0.791 227 G HN 0.808 nan 8.290 nan 0.000 0.538 228 T N -4.828 109.657 114.554 -0.114 0.000 2.887 228 T HA 0.412 4.761 4.350 -0.001 0.000 0.292 228 T C 0.889 175.534 174.700 -0.090 0.000 1.087 228 T CA -0.664 61.334 62.100 -0.170 0.000 1.009 228 T CB 1.619 70.405 68.868 -0.138 0.000 1.203 228 T HN 0.017 nan 8.240 nan 0.000 0.518 229 H N 0.743 119.801 119.070 -0.020 0.000 2.319 229 H HA -0.045 4.510 4.556 -0.001 0.000 0.299 229 H C 1.600 176.915 175.328 -0.022 0.000 1.092 229 H CA 2.044 58.083 56.048 -0.015 0.000 1.302 229 H CB -0.336 29.422 29.762 -0.007 0.000 1.373 229 H HN 0.654 nan 8.280 nan 0.000 0.497 230 D N 0.091 120.551 120.400 0.099 0.000 2.117 230 D HA -0.117 4.522 4.640 -0.001 0.000 0.197 230 D C 2.351 178.650 176.300 -0.001 0.000 0.987 230 D CA 1.717 55.739 54.000 0.037 0.000 0.829 230 D CB -0.267 40.544 40.800 0.018 0.000 0.961 230 D HN 0.428 nan 8.370 nan 0.000 0.460 231 S N 0.211 115.893 115.700 -0.030 0.000 2.414 231 S HA -0.076 4.393 4.470 -0.001 0.000 0.227 231 S C 1.987 176.542 174.600 -0.075 0.000 1.022 231 S CA 0.190 58.346 58.200 -0.072 0.000 0.958 231 S CB -0.314 62.821 63.200 -0.108 0.000 0.797 231 S HN 0.145 nan 8.310 nan 0.000 0.493 232 L N 0.980 122.178 121.223 -0.042 0.000 2.046 232 L HA 0.165 4.504 4.340 -0.001 0.000 0.208 232 L C 2.210 179.069 176.870 -0.017 0.000 1.077 232 L CA 1.524 56.344 54.840 -0.032 0.000 0.747 232 L CB -0.974 41.091 42.059 0.010 0.000 0.896 232 L HN 0.418 nan 8.230 nan 0.000 0.432 233 L N -0.505 120.719 121.223 0.003 0.000 2.093 233 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 233 L C 2.393 179.262 176.870 -0.002 0.000 1.085 233 L CA 1.611 56.456 54.840 0.009 0.000 0.755 233 L CB -0.698 41.371 42.059 0.016 0.000 0.904 233 L HN 0.377 nan 8.230 nan 0.000 0.435 234 E N -0.636 119.553 120.200 -0.018 0.000 2.106 234 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 234 E C 2.107 178.696 176.600 -0.018 0.000 0.984 234 E CA 1.050 57.439 56.400 -0.019 0.000 0.806 234 E CB -0.140 29.535 29.700 -0.041 0.000 0.750 234 E HN 0.632 nan 8.360 nan 0.000 0.458 235 A N 1.079 123.860 122.820 -0.065 0.000 1.930 235 A HA -0.055 4.265 4.320 -0.001 0.000 0.217 235 A C 2.392 179.968 177.584 -0.014 0.000 1.175 235 A CA 1.532 53.516 52.037 -0.088 0.000 0.627 235 A CB -0.961 17.933 19.000 -0.177 0.000 0.815 235 A HN 0.349 nan 8.150 nan 0.000 0.443 236 G N -0.644 108.152 108.800 -0.007 0.000 2.459 236 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.217 236 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.217 236 G C 1.613 176.496 174.900 -0.029 0.000 1.183 236 G CA 1.411 46.536 45.100 0.043 0.000 0.776 236 G HN 0.536 nan 8.290 nan 0.000 0.552 237 Q N -0.286 119.498 119.800 -0.027 0.000 2.135 237 Q HA -0.085 4.254 4.340 -0.001 0.000 0.204 237 Q C 2.071 178.014 176.000 -0.095 0.000 0.981 237 Q CA 1.408 57.165 55.803 -0.077 0.000 0.856 237 Q CB -0.572 28.148 28.738 -0.030 0.000 0.902 237 Q HN 0.464 nan 8.270 nan 0.000 0.425 238 F N -0.277 119.577 119.950 -0.159 0.000 2.102 238 F HA -0.168 4.359 4.527 -0.001 0.000 0.298 238 F C 1.674 177.349 175.800 -0.208 0.000 1.105 238 F CA 1.233 59.138 58.000 -0.160 0.000 1.239 238 F CB -0.142 38.776 39.000 -0.136 0.000 0.991 238 F HN 0.097 nan 8.300 nan 0.000 0.474 239 I N 0.643 121.190 120.570 -0.039 0.000 2.179 239 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 239 I C 2.786 178.689 176.117 -0.355 0.000 1.088 239 I CA 1.445 62.661 61.300 -0.139 0.000 1.357 239 I CB -2.107 35.941 38.000 0.080 0.000 1.051 239 I HN 0.228 nan 8.210 nan 0.000 0.409 240 A N 0.729 123.159 122.820 -0.650 0.000 1.903 240 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 240 A C 2.459 179.740 177.584 -0.506 0.000 1.191 240 A CA 2.855 54.266 52.037 -1.043 0.000 0.638 240 A CB -1.249 16.976 19.000 -1.292 0.000 0.823 240 A HN 0.434 nan 8.150 nan 0.000 0.451 241 T N 0.361 114.677 114.554 -0.397 0.000 2.652 241 T HA -0.116 4.233 4.350 -0.001 0.000 0.267 241 T C 1.841 176.358 174.700 -0.304 0.000 1.039 241 T CA 1.569 63.484 62.100 -0.308 0.000 1.153 241 T CB -0.432 68.254 68.868 -0.304 0.000 0.863 241 T HN 0.381 nan 8.240 nan 0.000 0.428 242 L N 0.638 121.620 121.223 -0.402 0.000 2.017 242 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 242 L C 2.786 179.534 176.870 -0.203 0.000 1.073 242 L CA 1.528 56.168 54.840 -0.334 0.000 0.745 242 L CB -0.583 41.184 42.059 -0.486 0.000 0.894 242 L HN 0.345 nan 8.230 nan 0.000 0.432 243 E N -0.118 119.963 120.200 -0.198 0.000 2.106 243 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 243 E C 1.841 178.395 176.600 -0.077 0.000 0.984 243 E CA 0.944 57.279 56.400 -0.109 0.000 0.806 243 E CB -0.105 29.568 29.700 -0.045 0.000 0.750 243 E HN 0.499 nan 8.360 nan 0.000 0.458 244 N N 0.746 119.386 118.700 -0.099 0.000 2.354 244 N HA -0.093 4.647 4.740 -0.001 0.000 0.179 244 N C 1.799 177.276 175.510 -0.056 0.000 1.021 244 N CA 0.593 53.607 53.050 -0.060 0.000 0.887 244 N CB -0.050 38.399 38.487 -0.064 0.000 0.974 244 N HN 0.005 nan 8.380 nan 0.000 0.437 245 R N 1.615 122.068 120.500 -0.080 0.000 2.062 245 R HA 0.054 4.394 4.340 -0.001 0.000 0.229 245 R C 1.872 178.154 176.300 -0.030 0.000 1.128 245 R CA 1.528 57.593 56.100 -0.058 0.000 0.960 245 R CB -0.313 29.941 30.300 -0.078 0.000 0.855 245 R HN 0.275 nan 8.270 nan 0.000 0.432 246 Q N -1.250 118.533 119.800 -0.028 0.000 2.269 246 Q HA 0.166 4.505 4.340 -0.001 0.000 0.201 246 Q C 0.721 176.737 176.000 0.026 0.000 0.946 246 Q CA 0.695 56.501 55.803 0.006 0.000 0.877 246 Q CB 0.405 29.155 28.738 0.019 0.000 0.963 246 Q HN 0.605 nan 8.270 nan 0.000 0.472 247 G N 1.291 110.100 108.800 0.015 0.000 2.225 247 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.267 247 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.267 247 G C -0.187 174.775 174.900 0.103 0.000 1.024 247 G CA 0.331 45.458 45.100 0.045 0.000 0.784 247 G HN 0.196 nan 8.290 nan 0.000 0.507 248 L N -1.406 119.848 121.223 0.053 0.000 2.350 248 L HA 0.649 4.988 4.340 -0.001 0.000 0.260 248 L C 0.231 177.030 176.870 -0.118 0.000 1.015 248 L CA -1.195 53.711 54.840 0.109 0.000 0.821 248 L CB 1.994 44.143 42.059 0.149 0.000 1.370 248 L HN -0.057 nan 8.230 nan 0.000 0.416 249 K N 0.849 121.113 120.400 -0.227 0.000 2.156 249 K HA 0.567 4.887 4.320 -0.001 0.000 0.254 249 K C -1.157 175.435 176.600 -0.013 0.000 0.950 249 K CA -0.798 55.319 56.287 -0.282 0.000 0.849 249 K CB 2.689 34.737 32.500 -0.754 0.000 1.100 249 K HN 0.203 nan 8.250 nan 0.000 0.434 250 V N 1.883 121.815 119.914 0.031 0.000 2.432 250 V HA 0.231 4.350 4.120 -0.001 0.000 0.275 250 V C 0.534 176.663 176.094 0.060 0.000 1.043 250 V CA -0.032 62.353 62.300 0.141 0.000 0.925 250 V CB 0.638 32.547 31.823 0.144 0.000 0.985 250 V HN 1.041 nan 8.190 nan 0.000 0.466 251 A N 3.771 126.638 122.820 0.078 0.000 2.914 251 A HA -0.189 4.130 4.320 -0.001 0.000 0.280 251 A C 0.370 177.912 177.584 -0.069 0.000 1.447 251 A CA 0.402 52.413 52.037 -0.043 0.000 0.759 251 A CB -2.167 16.670 19.000 -0.271 0.000 1.034 251 A HN 0.817 nan 8.150 nan 0.000 0.529 252 C N 0.432 119.725 119.300 -0.012 0.000 2.322 252 C HA 0.411 4.870 4.460 -0.001 0.000 0.343 252 C C -0.061 174.823 174.990 -0.176 0.000 1.190 252 C CA -0.469 58.546 59.018 -0.005 0.000 1.704 252 C CB 0.119 27.866 27.740 0.012 0.000 2.293 252 C HN 0.588 nan 8.230 nan 0.000 0.523 253 P HA -0.120 nan 4.420 nan 0.000 0.216 253 P C 1.150 178.073 177.300 -0.628 0.000 1.150 253 P CA 1.371 64.071 63.100 -0.667 0.000 0.837 253 P CB 0.262 31.109 31.700 -1.423 0.000 0.786 254 E N -0.237 119.591 120.200 -0.620 0.000 2.085 254 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 254 E C 2.059 178.565 176.600 -0.157 0.000 0.994 254 E CA 1.245 57.428 56.400 -0.361 0.000 0.801 254 E CB -0.653 28.963 29.700 -0.140 0.000 0.743 254 E HN 0.451 nan 8.360 nan 0.000 0.453 255 E N 0.632 120.755 120.200 -0.129 0.000 2.047 255 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 255 E C 2.036 178.609 176.600 -0.045 0.000 0.987 255 E CA 0.978 57.351 56.400 -0.045 0.000 0.799 255 E CB -0.117 29.582 29.700 -0.001 0.000 0.752 255 E HN 0.232 nan 8.360 nan 0.000 0.449 256 I N 1.274 121.776 120.570 -0.113 0.000 2.264 256 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 256 I C 2.558 178.511 176.117 -0.273 0.000 1.111 256 I CA 1.165 62.357 61.300 -0.180 0.000 1.382 256 I CB -0.266 37.632 38.000 -0.170 0.000 1.060 256 I HN 0.231 nan 8.210 nan 0.000 0.418 257 A N -0.099 122.618 122.820 -0.173 0.000 1.930 257 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 257 A C 2.288 179.833 177.584 -0.064 0.000 1.175 257 A CA 1.511 53.491 52.037 -0.094 0.000 0.627 257 A CB -0.931 18.158 19.000 0.149 0.000 0.815 257 A HN 0.537 nan 8.150 nan 0.000 0.443 258 Y N 0.546 120.770 120.300 -0.126 0.000 2.200 258 Y HA -0.116 4.433 4.550 -0.001 0.000 0.290 258 Y C 2.381 178.193 175.900 -0.146 0.000 1.137 258 Y CA 1.774 59.817 58.100 -0.095 0.000 1.163 258 Y CB -0.327 38.079 38.460 -0.089 0.000 0.988 258 Y HN 0.240 nan 8.280 nan 0.000 0.518 259 R N -0.099 120.240 120.500 -0.267 0.000 2.115 259 R HA -0.124 4.216 4.340 -0.001 0.000 0.230 259 R C 1.864 177.918 176.300 -0.411 0.000 1.111 259 R CA 1.593 57.470 56.100 -0.370 0.000 0.976 259 R CB -0.216 29.943 30.300 -0.234 0.000 0.870 259 R HN 0.511 nan 8.270 nan 0.000 0.445 260 Q N 0.276 119.770 119.800 -0.509 0.000 2.365 260 Q HA 0.058 4.397 4.340 -0.001 0.000 0.203 260 Q C -0.173 175.523 176.000 -0.507 0.000 0.929 260 Q CA 0.075 55.478 55.803 -0.666 0.000 0.948 260 Q CB 0.515 28.494 28.738 -1.265 0.000 1.043 260 Q HN 0.141 nan 8.270 nan 0.000 0.505 261 K N -1.410 118.795 120.400 -0.325 0.000 3.209 261 K HA -0.193 4.126 4.320 -0.001 0.000 0.289 261 K C 0.002 176.697 176.600 0.159 0.000 1.191 261 K CA 0.583 56.808 56.287 -0.103 0.000 0.851 261 K CB -1.072 31.386 32.500 -0.070 0.000 1.242 261 K HN 0.359 nan 8.250 nan 0.000 0.480 262 W N 0.550 121.853 121.300 0.005 0.000 2.584 262 W HA 0.197 4.856 4.660 -0.001 0.000 0.264 262 W C 1.217 177.780 176.519 0.073 0.000 1.264 262 W CA 0.579 57.948 57.345 0.040 0.000 1.306 262 W CB -0.264 29.226 29.460 0.051 0.000 1.110 262 W HN 0.273 nan 8.180 nan 0.000 0.606 263 I N -1.281 119.464 120.570 0.291 0.000 2.969 263 I HA 0.472 4.641 4.170 -0.001 0.000 0.307 263 I C -0.546 175.712 176.117 0.235 0.000 1.149 263 I CA -1.265 60.180 61.300 0.242 0.000 1.008 263 I CB 2.147 40.297 38.000 0.251 0.000 1.232 263 I HN -0.271 nan 8.210 nan 0.000 0.435 264 D N 3.390 123.910 120.400 0.200 0.000 2.487 264 D HA 0.561 5.200 4.640 -0.001 0.000 0.262 264 D C 1.094 177.531 176.300 0.229 0.000 1.130 264 D CA -0.297 53.829 54.000 0.209 0.000 1.038 264 D CB 1.409 42.286 40.800 0.129 0.000 1.142 264 D HN 0.710 nan 8.370 nan 0.000 0.575 265 A N 0.256 123.218 122.820 0.235 0.000 1.917 265 A HA -0.064 4.255 4.320 -0.001 0.000 0.219 265 A C 2.178 179.770 177.584 0.014 0.000 1.182 265 A CA 2.742 54.837 52.037 0.095 0.000 0.633 265 A CB -1.511 17.551 19.000 0.103 0.000 0.819 265 A HN 0.724 nan 8.150 nan 0.000 0.448 266 A N -0.727 122.121 122.820 0.047 0.000 1.883 266 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 266 A C 2.111 179.716 177.584 0.035 0.000 1.186 266 A CA 1.831 53.888 52.037 0.033 0.000 0.624 266 A CB -0.653 18.372 19.000 0.042 0.000 0.822 266 A HN 0.671 nan 8.150 nan 0.000 0.444 267 Q N -1.333 118.504 119.800 0.061 0.000 2.224 267 Q HA -0.062 4.277 4.340 -0.001 0.000 0.203 267 Q C 1.971 178.010 176.000 0.065 0.000 0.970 267 Q CA 1.194 57.043 55.803 0.078 0.000 0.865 267 Q CB -0.215 28.591 28.738 0.113 0.000 0.922 267 Q HN 0.596 nan 8.270 nan 0.000 0.445 268 L N 0.574 121.803 121.223 0.010 0.000 2.179 268 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 268 L C 2.061 178.897 176.870 -0.057 0.000 1.096 268 L CA 1.594 56.398 54.840 -0.060 0.000 0.779 268 L CB -0.170 41.724 42.059 -0.274 0.000 0.922 268 L HN 0.028 nan 8.230 nan 0.000 0.443 269 E N 0.161 120.329 120.200 -0.054 0.000 2.038 269 E HA -0.263 4.086 4.350 -0.001 0.000 0.195 269 E C 2.240 178.843 176.600 0.004 0.000 1.000 269 E CA 1.659 58.037 56.400 -0.036 0.000 0.803 269 E CB -0.160 29.524 29.700 -0.028 0.000 0.750 269 E HN 0.347 nan 8.360 nan 0.000 0.448 270 K N -0.289 120.125 120.400 0.023 0.000 2.152 270 K HA -0.138 4.181 4.320 -0.001 0.000 0.206 270 K C 2.093 178.733 176.600 0.067 0.000 1.048 270 K CA 1.251 57.564 56.287 0.043 0.000 0.933 270 K CB -0.153 32.375 32.500 0.047 0.000 0.721 270 K HN 0.240 nan 8.250 nan 0.000 0.447 271 L N -0.422 120.854 121.223 0.088 0.000 2.131 271 L HA -0.085 4.254 4.340 -0.001 0.000 0.206 271 L C 2.461 179.411 176.870 0.133 0.000 1.087 271 L CA 0.792 55.718 54.840 0.143 0.000 0.767 271 L CB -0.409 41.772 42.059 0.202 0.000 0.917 271 L HN 0.143 nan 8.230 nan 0.000 0.441 272 A N 0.251 123.120 122.820 0.082 0.000 1.969 272 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 272 A C 2.563 180.189 177.584 0.070 0.000 1.169 272 A CA 1.458 53.539 52.037 0.074 0.000 0.635 272 A CB -0.548 18.459 19.000 0.013 0.000 0.810 272 A HN 0.369 nan 8.150 nan 0.000 0.445 273 A N 0.801 123.653 122.820 0.053 0.000 1.859 273 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 273 A C 0.410 178.025 177.584 0.051 0.000 1.198 273 A CA 1.971 54.034 52.037 0.043 0.000 0.629 273 A CB -1.762 17.258 19.000 0.033 0.000 0.830 273 A HN 0.518 nan 8.150 nan 0.000 0.446 274 P HA -0.009 nan 4.420 nan 0.000 0.230 274 P C 0.800 178.138 177.300 0.064 0.000 1.158 274 P CA 0.799 63.931 63.100 0.054 0.000 0.769 274 P CB -0.031 31.702 31.700 0.056 0.000 0.807 275 L N -1.448 119.828 121.223 0.089 0.000 2.693 275 L HA 0.299 4.639 4.340 -0.001 0.000 0.235 275 L C 2.383 179.313 176.870 0.099 0.000 1.127 275 L CA 0.168 55.072 54.840 0.108 0.000 0.914 275 L CB -0.444 41.724 42.059 0.183 0.000 1.193 275 L HN -0.170 nan 8.230 nan 0.000 0.502 276 A N 0.609 123.474 122.820 0.074 0.000 2.076 276 A HA -0.189 4.130 4.320 -0.001 0.000 0.220 276 A C 2.085 179.699 177.584 0.051 0.000 1.160 276 A CA 1.378 53.450 52.037 0.059 0.000 0.653 276 A CB -0.279 18.744 19.000 0.039 0.000 0.801 276 A HN 0.347 nan 8.150 nan 0.000 0.455 277 K N 0.014 120.441 120.400 0.046 0.000 2.555 277 K HA -0.042 4.277 4.320 -0.001 0.000 0.193 277 K C -0.100 176.524 176.600 0.039 0.000 1.032 277 K CA 0.700 57.008 56.287 0.035 0.000 1.004 277 K CB -0.251 32.265 32.500 0.026 0.000 0.804 277 K HN 0.880 nan 8.250 nan 0.000 0.496 278 N N -3.135 115.600 118.700 0.058 0.000 2.509 278 N HA 0.188 4.927 4.740 -0.001 0.000 0.280 278 N C 0.788 176.353 175.510 0.091 0.000 1.306 278 N CA -0.715 52.372 53.050 0.063 0.000 0.782 278 N CB 0.851 39.371 38.487 0.056 0.000 1.493 278 N HN -0.171 nan 8.380 nan 0.000 0.498 279 G N -0.865 107.986 108.800 0.085 0.000 2.479 279 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.220 279 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.220 279 G C 0.738 175.725 174.900 0.144 0.000 1.115 279 G CA 0.770 45.926 45.100 0.094 0.000 0.757 279 G HN 0.636 nan 8.290 nan 0.000 0.560 280 Y N 1.306 121.634 120.300 0.048 0.000 2.243 280 Y HA 0.119 4.668 4.550 -0.001 0.000 0.293 280 Y C 2.751 178.731 175.900 0.133 0.000 1.124 280 Y CA 1.353 59.503 58.100 0.083 0.000 1.159 280 Y CB -0.117 38.375 38.460 0.053 0.000 1.008 280 Y HN 0.131 nan 8.280 nan 0.000 0.527 281 G N -0.791 108.173 108.800 0.272 0.000 2.448 281 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 281 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 281 G C 1.339 176.291 174.900 0.087 0.000 1.135 281 G CA 0.606 45.811 45.100 0.176 0.000 0.784 281 G HN 0.409 nan 8.290 nan 0.000 0.543 282 Q N -0.887 118.967 119.800 0.090 0.000 2.046 282 Q HA -0.089 4.250 4.340 -0.001 0.000 0.200 282 Q C 2.151 178.174 176.000 0.039 0.000 0.975 282 Q CA 1.242 57.077 55.803 0.053 0.000 0.836 282 Q CB -0.369 28.404 28.738 0.060 0.000 0.896 282 Q HN 0.557 nan 8.270 nan 0.000 0.428 283 Y N 1.284 121.539 120.300 -0.075 0.000 2.114 283 Y HA -0.290 4.259 4.550 -0.002 0.000 0.282 283 Y C 1.675 177.486 175.900 -0.148 0.000 1.165 283 Y CA 1.650 59.673 58.100 -0.129 0.000 1.148 283 Y CB -0.225 38.108 38.460 -0.212 0.000 0.972 283 Y HN 0.040 nan 8.280 nan 0.000 0.504 284 L N -0.088 121.038 121.223 -0.161 0.000 2.083 284 L HA -0.238 4.102 4.340 -0.001 0.000 0.209 284 L C 2.453 179.165 176.870 -0.263 0.000 1.083 284 L CA 1.637 56.322 54.840 -0.259 0.000 0.752 284 L CB -0.611 41.382 42.059 -0.110 0.000 0.899 284 L HN 0.135 nan 8.230 nan 0.000 0.433 285 K N 0.208 120.512 120.400 -0.161 0.000 2.026 285 K HA -0.229 4.090 4.320 -0.001 0.000 0.208 285 K C 2.229 178.727 176.600 -0.169 0.000 1.048 285 K CA 1.496 57.700 56.287 -0.139 0.000 0.929 285 K CB -0.319 32.137 32.500 -0.072 0.000 0.713 285 K HN 0.206 nan 8.250 nan 0.000 0.439 286 R N 1.660 122.054 120.500 -0.177 0.000 2.105 286 R HA -0.100 4.239 4.340 -0.001 0.000 0.239 286 R C 2.255 178.423 176.300 -0.219 0.000 1.135 286 R CA 1.031 57.029 56.100 -0.170 0.000 0.967 286 R CB -0.306 29.907 30.300 -0.145 0.000 0.861 286 R HN 0.133 nan 8.270 nan 0.000 0.442 287 L N 0.665 121.686 121.223 -0.337 0.000 2.187 287 L HA -0.207 4.132 4.340 -0.001 0.000 0.213 287 L C 2.194 178.946 176.870 -0.197 0.000 1.100 287 L CA 1.086 55.745 54.840 -0.302 0.000 0.765 287 L CB -0.421 41.395 42.059 -0.406 0.000 0.904 287 L HN 0.321 nan 8.230 nan 0.000 0.437 288 L N -0.523 120.561 121.223 -0.230 0.000 2.362 288 L HA -0.134 4.205 4.340 -0.001 0.000 0.219 288 L C 2.172 179.004 176.870 -0.064 0.000 1.134 288 L CA 1.538 56.279 54.840 -0.165 0.000 0.807 288 L CB -0.470 41.478 42.059 -0.184 0.000 0.927 288 L HN 0.430 nan 8.230 nan 0.000 0.447 289 T N -5.825 108.684 114.554 -0.075 0.000 2.975 289 T HA 0.130 4.479 4.350 -0.001 0.000 0.261 289 T C 0.488 175.154 174.700 -0.056 0.000 0.984 289 T CA -0.390 61.680 62.100 -0.052 0.000 0.911 289 T CB 0.362 69.200 68.868 -0.051 0.000 1.127 289 T HN 0.149 nan 8.240 nan 0.000 0.514 290 E N 1.407 121.561 120.200 -0.077 0.000 2.191 290 E HA 0.424 4.773 4.350 -0.001 0.000 0.274 290 E C -1.124 175.407 176.600 -0.115 0.000 0.948 290 E CA -0.536 55.810 56.400 -0.090 0.000 0.802 290 E CB 1.457 31.099 29.700 -0.097 0.000 1.137 290 E HN 0.038 nan 8.360 nan 0.000 0.397 291 T N 2.851 117.305 114.554 -0.166 0.000 2.728 291 T HA 0.288 4.638 4.350 -0.001 0.000 0.296 291 T C -0.699 173.752 174.700 -0.416 0.000 0.940 291 T CA -0.415 61.520 62.100 -0.275 0.000 1.013 291 T CB 0.712 69.395 68.868 -0.307 0.000 0.912 291 T HN 0.176 nan 8.240 nan 0.000 0.484 292 V N 5.575 125.292 119.914 -0.329 0.000 2.350 292 V HA 0.369 4.488 4.120 -0.001 0.000 0.285 292 V C -0.550 175.403 176.094 -0.236 0.000 1.014 292 V CA -1.011 61.129 62.300 -0.267 0.000 0.831 292 V CB 0.323 32.081 31.823 -0.108 0.000 1.000 292 V HN 0.809 nan 8.190 nan 0.000 0.433 293 Y N 0.000 120.313 120.300 0.022 0.000 2.660 293 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 293 Y CA 0.000 58.114 58.100 0.024 0.000 1.940 293 Y CB 0.000 38.475 38.460 0.025 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758