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 2p5v_1_E DATA FIRST_RESID 3 DATA SEQUENCE QLTLDKTDIK ILQVLQENGR LTNVELSERV ALSPSPCLRR LKQLEDAGIV DATA SEQUENCE RQYAALLSPE SVNLGLQAFI RVSIRKAKDA REDFAASVRK WPEVLSCFAL DATA SEQUENCE TGETDYLLQA FFTDXNAFSH FVLDTLLSHH GVQDAQSSFV LKEIKHTTSL DATA SEQUENCE PLNHLL 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.002 176.000 0.004 0.000 1.003 3 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 3 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 4 L N 1.590 122.815 121.223 0.003 0.000 2.265 4 L HA 0.491 4.831 4.340 0.000 0.000 0.289 4 L C -0.457 176.413 176.870 -0.000 0.000 1.033 4 L CA 0.270 55.111 54.840 0.002 0.000 0.814 4 L CB 1.707 43.767 42.059 0.002 0.000 1.203 4 L HN 0.606 nan 8.230 nan 0.000 0.423 5 T N 6.037 120.590 114.554 -0.001 0.000 2.749 5 T HA 0.451 4.801 4.350 0.000 0.000 0.295 5 T C -0.172 174.523 174.700 -0.008 0.000 0.936 5 T CA -0.352 61.746 62.100 -0.004 0.000 1.060 5 T CB -0.159 68.707 68.868 -0.003 0.000 0.904 5 T HN 0.397 nan 8.240 nan 0.000 0.500 6 L N 5.864 127.078 121.223 -0.014 0.000 2.265 6 L HA 0.412 4.752 4.340 0.000 0.000 0.288 6 L C 0.512 177.369 176.870 -0.022 0.000 1.058 6 L CA -1.068 53.760 54.840 -0.019 0.000 0.809 6 L CB 0.925 42.967 42.059 -0.028 0.000 1.179 6 L HN 0.714 nan 8.230 nan 0.000 0.429 7 D N 1.926 122.316 120.400 -0.017 0.000 2.423 7 D HA 0.156 4.796 4.640 0.000 0.000 0.255 7 D C 0.694 176.982 176.300 -0.020 0.000 1.174 7 D CA -0.695 53.295 54.000 -0.017 0.000 1.008 7 D CB 0.883 41.677 40.800 -0.011 0.000 1.101 7 D HN 0.268 nan 8.370 nan 0.000 0.516 8 K N -0.983 119.405 120.400 -0.019 0.000 2.113 8 K HA -0.176 4.144 4.320 0.000 0.000 0.208 8 K C 1.952 178.543 176.600 -0.015 0.000 1.047 8 K CA 2.070 58.344 56.287 -0.020 0.000 0.928 8 K CB -0.556 31.934 32.500 -0.016 0.000 0.716 8 K HN 0.732 nan 8.250 nan 0.000 0.446 9 T N -0.677 113.870 114.554 -0.011 0.000 2.904 9 T HA -0.098 4.252 4.350 0.000 0.000 0.267 9 T C 1.488 176.185 174.700 -0.005 0.000 1.059 9 T CA 1.055 63.152 62.100 -0.006 0.000 1.137 9 T CB -0.124 68.742 68.868 -0.003 0.000 0.879 9 T HN 0.028 nan 8.240 nan 0.000 0.467 10 D N 1.603 121.999 120.400 -0.007 0.000 2.117 10 D HA -0.038 4.602 4.640 0.000 0.000 0.197 10 D C 2.142 178.435 176.300 -0.010 0.000 0.987 10 D CA 0.797 54.793 54.000 -0.006 0.000 0.829 10 D CB -0.166 40.629 40.800 -0.008 0.000 0.961 10 D HN 0.303 nan 8.370 nan 0.000 0.460 11 I N 1.144 121.701 120.570 -0.021 0.000 2.208 11 I HA -0.225 3.945 4.170 0.000 0.000 0.245 11 I C 2.287 178.395 176.117 -0.016 0.000 1.097 11 I CA 1.039 62.322 61.300 -0.029 0.000 1.363 11 I CB -1.061 36.913 38.000 -0.045 0.000 1.051 11 I HN -0.051 nan 8.210 nan 0.000 0.413 12 K N 1.411 121.804 120.400 -0.011 0.000 2.097 12 K HA -0.088 4.232 4.320 0.000 0.000 0.205 12 K C 1.957 178.560 176.600 0.004 0.000 1.050 12 K CA 1.182 57.467 56.287 -0.004 0.000 0.938 12 K CB -0.346 32.152 32.500 -0.003 0.000 0.718 12 K HN 0.112 nan 8.250 nan 0.000 0.442 13 I N 0.881 121.455 120.570 0.007 0.000 2.208 13 I HA -0.268 3.902 4.170 0.000 0.000 0.245 13 I C 2.123 178.255 176.117 0.025 0.000 1.097 13 I CA 1.340 62.651 61.300 0.018 0.000 1.363 13 I CB -0.804 37.208 38.000 0.021 0.000 1.051 13 I HN 0.189 nan 8.210 nan 0.000 0.413 14 L N -0.214 121.018 121.223 0.015 0.000 2.056 14 L HA -0.208 4.133 4.340 0.000 0.000 0.207 14 L C 2.631 179.509 176.870 0.013 0.000 1.078 14 L CA 1.141 55.988 54.840 0.013 0.000 0.749 14 L CB -0.605 41.453 42.059 -0.001 0.000 0.901 14 L HN 0.274 nan 8.230 nan 0.000 0.433 15 Q N -0.592 119.212 119.800 0.007 0.000 2.084 15 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 15 Q C 2.355 178.364 176.000 0.015 0.000 0.978 15 Q CA 1.430 57.238 55.803 0.008 0.000 0.844 15 Q CB -0.117 28.622 28.738 0.002 0.000 0.898 15 Q HN 0.337 nan 8.270 nan 0.000 0.426 16 V N 0.734 120.660 119.914 0.019 0.000 2.323 16 V HA -0.217 3.903 4.120 0.000 0.000 0.244 16 V C 2.105 178.221 176.094 0.036 0.000 1.041 16 V CA 1.396 63.709 62.300 0.023 0.000 1.025 16 V CB -0.351 31.483 31.823 0.019 0.000 0.656 16 V HN 0.349 nan 8.190 nan 0.000 0.451 17 L N -0.550 120.705 121.223 0.053 0.000 2.141 17 L HA -0.197 4.143 4.340 0.000 0.000 0.209 17 L C 2.633 179.554 176.870 0.085 0.000 1.094 17 L CA 1.309 56.205 54.840 0.093 0.000 0.763 17 L CB -0.537 41.612 42.059 0.151 0.000 0.908 17 L HN 0.407 nan 8.230 nan 0.000 0.437 18 Q N -0.337 119.491 119.800 0.047 0.000 2.181 18 Q HA -0.200 4.141 4.340 0.000 0.000 0.205 18 Q C 1.842 177.857 176.000 0.026 0.000 0.980 18 Q CA 1.189 57.008 55.803 0.026 0.000 0.862 18 Q CB 0.137 28.881 28.738 0.010 0.000 0.905 18 Q HN 0.513 nan 8.270 nan 0.000 0.429 19 E N -0.121 120.095 120.200 0.027 0.000 2.251 19 E HA 0.032 4.383 4.350 0.000 0.000 0.194 19 E C 0.028 176.644 176.600 0.027 0.000 0.964 19 E CA 0.462 56.874 56.400 0.020 0.000 0.868 19 E CB 0.280 29.989 29.700 0.015 0.000 0.828 19 E HN 0.202 nan 8.360 nan 0.000 0.481 20 N N -0.118 118.604 118.700 0.036 0.000 2.750 20 N HA 0.193 4.933 4.740 0.000 0.000 0.253 20 N C 0.380 175.920 175.510 0.050 0.000 1.408 20 N CA -0.051 53.019 53.050 0.033 0.000 0.780 20 N CB 1.407 39.906 38.487 0.019 0.000 1.191 20 N HN 0.024 nan 8.380 nan 0.000 0.511 21 G N -0.209 108.640 108.800 0.080 0.000 2.776 21 G HA2 -0.172 3.789 3.960 0.000 0.000 0.209 21 G HA3 -0.172 3.789 3.960 0.000 0.000 0.209 21 G C 1.215 176.120 174.900 0.008 0.000 1.145 21 G CA 0.300 45.488 45.100 0.146 0.000 0.791 21 G HN 0.326 nan 8.290 nan 0.000 0.530 22 R N -0.647 119.842 120.500 -0.019 0.000 2.508 22 R HA 0.340 4.681 4.340 0.000 0.000 0.300 22 R C 0.255 176.520 176.300 -0.058 0.000 0.970 22 R CA -0.390 55.671 56.100 -0.065 0.000 1.102 22 R CB 0.021 30.299 30.300 -0.037 0.000 1.246 22 R HN 0.192 nan 8.270 nan 0.000 0.539 23 L N 2.438 123.639 121.223 -0.038 0.000 2.525 23 L HA 0.018 4.358 4.340 0.000 0.000 0.278 23 L C 0.928 177.770 176.870 -0.047 0.000 1.218 23 L CA 0.214 55.036 54.840 -0.030 0.000 0.878 23 L CB 0.667 42.719 42.059 -0.012 0.000 1.127 23 L HN 0.254 nan 8.230 nan 0.000 0.492 24 T N -1.152 113.379 114.554 -0.038 0.000 2.748 24 T HA -0.033 4.317 4.350 0.000 0.000 0.304 24 T C 1.066 175.748 174.700 -0.031 0.000 1.041 24 T CA -0.316 61.759 62.100 -0.040 0.000 1.033 24 T CB 0.683 69.532 68.868 -0.031 0.000 0.995 24 T HN 0.708 nan 8.240 nan 0.000 0.536 25 N N -0.193 118.489 118.700 -0.031 0.000 2.188 25 N HA -0.128 4.612 4.740 0.000 0.000 0.184 25 N C 1.786 177.288 175.510 -0.013 0.000 1.018 25 N CA 0.874 53.912 53.050 -0.020 0.000 0.858 25 N CB -0.154 38.321 38.487 -0.019 0.000 0.989 25 N HN 0.481 nan 8.380 nan 0.000 0.426 26 V N 1.652 121.558 119.914 -0.014 0.000 2.233 26 V HA -0.224 3.896 4.120 0.000 0.000 0.247 26 V C 2.039 178.128 176.094 -0.008 0.000 1.050 26 V CA 1.803 64.097 62.300 -0.010 0.000 1.010 26 V CB -0.604 31.213 31.823 -0.010 0.000 0.637 26 V HN 0.345 nan 8.190 nan 0.000 0.444 27 E N -0.306 119.888 120.200 -0.010 0.000 2.085 27 E HA -0.267 4.084 4.350 0.000 0.000 0.194 27 E C 2.114 178.711 176.600 -0.004 0.000 0.994 27 E CA 1.482 57.878 56.400 -0.008 0.000 0.801 27 E CB -0.277 29.417 29.700 -0.010 0.000 0.743 27 E HN 0.398 nan 8.360 nan 0.000 0.453 28 L N 1.153 122.373 121.223 -0.005 0.000 2.017 28 L HA -0.185 4.156 4.340 0.000 0.000 0.208 28 L C 2.345 179.216 176.870 0.002 0.000 1.073 28 L CA 2.207 57.048 54.840 0.001 0.000 0.745 28 L CB -0.597 41.463 42.059 0.002 0.000 0.894 28 L HN 0.093 nan 8.230 nan 0.000 0.432 29 S N -1.455 114.245 115.700 -0.000 0.000 2.402 29 S HA -0.193 4.277 4.470 0.000 0.000 0.229 29 S C 1.894 176.494 174.600 -0.000 0.000 1.021 29 S CA 0.925 59.125 58.200 0.000 0.000 0.974 29 S CB -0.583 62.616 63.200 -0.001 0.000 0.800 29 S HN 0.553 nan 8.310 nan 0.000 0.484 30 E N 2.255 122.455 120.200 -0.001 0.000 2.051 30 E HA -0.116 4.234 4.350 0.000 0.000 0.192 30 E C 2.287 178.888 176.600 0.000 0.000 0.991 30 E CA 1.247 57.646 56.400 -0.001 0.000 0.799 30 E CB -0.265 29.434 29.700 -0.002 0.000 0.748 30 E HN 0.342 nan 8.360 nan 0.000 0.449 31 R N 0.008 120.509 120.500 0.001 0.000 2.096 31 R HA -0.104 4.237 4.340 0.000 0.000 0.240 31 R C 2.355 178.656 176.300 0.002 0.000 1.139 31 R CA 1.766 57.867 56.100 0.002 0.000 0.952 31 R CB -1.103 29.199 30.300 0.004 0.000 0.854 31 R HN 0.416 nan 8.270 nan 0.000 0.436 32 V N -2.655 117.261 119.914 0.003 0.000 3.633 32 V HA 0.459 4.579 4.120 0.000 0.000 0.283 32 V C 0.777 176.871 176.094 0.001 0.000 1.305 32 V CA 0.445 62.746 62.300 0.002 0.000 1.153 32 V CB -0.289 31.537 31.823 0.004 0.000 0.950 32 V HN 0.315 nan 8.190 nan 0.000 0.432 33 A N -0.178 122.642 122.820 0.001 0.000 2.846 33 A HA -0.146 4.175 4.320 0.000 0.000 0.287 33 A C -0.120 177.464 177.584 -0.000 0.000 1.469 33 A CA 1.402 53.439 52.037 -0.000 0.000 0.757 33 A CB -2.352 16.648 19.000 -0.001 0.000 1.033 33 A HN 0.686 nan 8.150 nan 0.000 0.516 34 L N -0.363 120.861 121.223 0.000 0.000 2.323 34 L HA 0.620 4.961 4.340 0.000 0.000 0.265 34 L C 0.879 177.749 176.870 -0.000 0.000 1.012 34 L CA -0.870 53.970 54.840 0.000 0.000 0.820 34 L CB 2.120 44.180 42.059 0.002 0.000 1.334 34 L HN 0.327 nan 8.230 nan 0.000 0.427 35 S N 1.294 116.993 115.700 -0.000 0.000 2.593 35 S HA 0.135 4.605 4.470 0.000 0.000 0.269 35 S C -1.732 172.867 174.600 -0.001 0.000 1.334 35 S CA -0.908 57.292 58.200 -0.001 0.000 1.015 35 S CB 1.150 64.350 63.200 -0.001 0.000 0.912 35 S HN 0.441 nan 8.310 nan 0.000 0.541 36 P HA -0.130 nan 4.420 nan 0.000 0.216 36 P C 1.692 178.991 177.300 -0.002 0.000 1.153 36 P CA 1.047 64.145 63.100 -0.003 0.000 0.858 36 P CB 0.041 31.738 31.700 -0.004 0.000 0.789 37 S N -0.794 114.905 115.700 -0.001 0.000 2.345 37 S HA -0.048 4.422 4.470 0.000 0.000 0.220 37 S C -0.573 174.028 174.600 0.001 0.000 1.031 37 S CA 1.677 59.877 58.200 -0.000 0.000 0.996 37 S CB -1.889 61.311 63.200 -0.000 0.000 0.882 37 S HN 0.071 nan 8.310 nan 0.000 0.445 38 P HA -0.032 nan 4.420 nan 0.000 0.215 38 P C 1.898 179.201 177.300 0.005 0.000 1.153 38 P CA 0.828 63.930 63.100 0.003 0.000 0.853 38 P CB -0.402 31.299 31.700 0.002 0.000 0.788 39 C N -1.002 118.300 119.300 0.004 0.000 2.413 39 C HA -0.117 4.343 4.460 0.000 0.000 0.276 39 C C 2.539 177.534 174.990 0.009 0.000 1.248 39 C CA 0.601 59.623 59.018 0.006 0.000 1.742 39 C CB -1.905 25.838 27.740 0.004 0.000 2.017 39 C HN 0.087 nan 8.230 nan 0.000 0.481 40 L N 1.493 122.719 121.223 0.006 0.000 2.012 40 L HA -0.121 4.219 4.340 0.000 0.000 0.210 40 L C 2.825 179.701 176.870 0.011 0.000 1.073 40 L CA 2.324 57.168 54.840 0.006 0.000 0.748 40 L CB -0.958 41.102 42.059 0.002 0.000 0.891 40 L HN 0.411 nan 8.230 nan 0.000 0.431 41 R N -0.767 119.738 120.500 0.009 0.000 2.073 41 R HA -0.164 4.176 4.340 0.000 0.000 0.234 41 R C 2.432 178.740 176.300 0.014 0.000 1.134 41 R CA 1.514 57.620 56.100 0.010 0.000 0.952 41 R CB -0.193 30.111 30.300 0.007 0.000 0.850 41 R HN 0.301 nan 8.270 nan 0.000 0.433 42 R N 0.246 120.754 120.500 0.013 0.000 2.083 42 R HA -0.155 4.185 4.340 0.000 0.000 0.237 42 R C 2.368 178.682 176.300 0.023 0.000 1.137 42 R CA 1.525 57.634 56.100 0.015 0.000 0.951 42 R CB -0.485 29.823 30.300 0.012 0.000 0.851 42 R HN 0.184 nan 8.270 nan 0.000 0.434 43 L N 1.424 122.666 121.223 0.030 0.000 2.046 43 L HA -0.178 4.163 4.340 0.000 0.000 0.208 43 L C 2.130 179.033 176.870 0.055 0.000 1.077 43 L CA 1.862 56.733 54.840 0.050 0.000 0.747 43 L CB -0.481 41.614 42.059 0.059 0.000 0.896 43 L HN -0.069 nan 8.230 nan 0.000 0.432 44 K N -0.345 120.079 120.400 0.041 0.000 2.032 44 K HA -0.213 4.107 4.320 0.000 0.000 0.209 44 K C 2.111 178.729 176.600 0.031 0.000 1.048 44 K CA 1.915 58.225 56.287 0.038 0.000 0.927 44 K CB -0.345 32.170 32.500 0.026 0.000 0.712 44 K HN 0.523 nan 8.250 nan 0.000 0.441 45 Q N -0.179 119.635 119.800 0.023 0.000 2.124 45 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 45 Q C 2.162 178.172 176.000 0.016 0.000 0.977 45 Q CA 1.692 57.505 55.803 0.017 0.000 0.850 45 Q CB -0.145 28.600 28.738 0.012 0.000 0.901 45 Q HN 0.304 nan 8.270 nan 0.000 0.429 46 L N 0.343 121.577 121.223 0.019 0.000 2.093 46 L HA -0.190 4.150 4.340 0.000 0.000 0.208 46 L C 2.151 179.027 176.870 0.010 0.000 1.085 46 L CA 1.150 55.998 54.840 0.013 0.000 0.755 46 L CB -0.305 41.765 42.059 0.018 0.000 0.904 46 L HN 0.234 nan 8.230 nan 0.000 0.435 47 E N 0.105 120.321 120.200 0.027 0.000 2.031 47 E HA -0.216 4.135 4.350 0.000 0.000 0.193 47 E C 1.755 178.364 176.600 0.014 0.000 0.994 47 E CA 1.383 57.797 56.400 0.024 0.000 0.800 47 E CB -0.057 29.685 29.700 0.070 0.000 0.752 47 E HN 0.435 nan 8.360 nan 0.000 0.447 48 D N 0.348 120.759 120.400 0.019 0.000 2.218 48 D HA -0.125 4.516 4.640 0.000 0.000 0.204 48 D C 1.567 177.872 176.300 0.007 0.000 0.976 48 D CA 1.078 55.086 54.000 0.014 0.000 0.853 48 D CB -0.144 40.665 40.800 0.014 0.000 0.939 48 D HN 0.164 nan 8.370 nan 0.000 0.481 49 A N -0.301 122.522 122.820 0.005 0.000 2.208 49 A HA 0.378 4.698 4.320 0.000 0.000 0.209 49 A C 1.856 179.440 177.584 -0.001 0.000 1.161 49 A CA 1.122 53.160 52.037 0.003 0.000 0.782 49 A CB -0.190 18.812 19.000 0.003 0.000 0.816 49 A HN 0.252 nan 8.150 nan 0.000 0.477 50 G N -0.790 108.006 108.800 -0.006 0.000 2.159 50 G HA2 -0.288 3.672 3.960 0.000 0.000 0.256 50 G HA3 -0.288 3.672 3.960 0.000 0.000 0.256 50 G C 0.833 175.720 174.900 -0.021 0.000 0.977 50 G CA 0.522 45.614 45.100 -0.013 0.000 0.652 50 G HN 0.421 nan 8.290 nan 0.000 0.531 51 I N -0.016 120.542 120.570 -0.020 0.000 2.163 51 I HA -0.041 4.130 4.170 0.000 0.000 0.240 51 I C 1.459 177.545 176.117 -0.050 0.000 1.081 51 I CA 1.043 62.329 61.300 -0.023 0.000 1.353 51 I CB -0.267 37.725 38.000 -0.014 0.000 1.054 51 I HN 0.062 nan 8.210 nan 0.000 0.407 52 V N 3.382 123.251 119.914 -0.075 0.000 2.405 52 V HA 0.054 4.174 4.120 0.000 0.000 0.264 52 V C 1.321 177.319 176.094 -0.160 0.000 1.048 52 V CA -0.002 62.200 62.300 -0.162 0.000 0.966 52 V CB 0.682 32.369 31.823 -0.225 0.000 1.015 52 V HN 0.432 nan 8.190 nan 0.000 0.477 53 R N 3.523 123.930 120.500 -0.154 0.000 2.223 53 R HA 0.286 4.627 4.340 0.000 0.000 0.198 53 R C 0.654 176.876 176.300 -0.130 0.000 0.984 53 R CA 0.051 56.087 56.100 -0.107 0.000 1.018 53 R CB 0.698 30.961 30.300 -0.061 0.000 0.945 53 R HN 0.640 nan 8.270 nan 0.000 0.479 54 Q N -0.395 119.269 119.800 -0.227 0.000 2.594 54 Q HA 0.270 4.610 4.340 0.000 0.000 0.278 54 Q C -1.952 173.829 176.000 -0.365 0.000 0.961 54 Q CA -0.786 54.902 55.803 -0.191 0.000 0.844 54 Q CB 1.816 30.509 28.738 -0.076 0.000 1.475 54 Q HN 0.124 nan 8.270 nan 0.000 0.389 55 Y N -0.027 120.275 120.300 0.004 0.000 2.387 55 Y HA 0.808 5.358 4.550 0.001 0.000 0.336 55 Y C -0.014 175.886 175.900 0.001 0.000 1.067 55 Y CA -0.392 57.709 58.100 0.002 0.000 1.114 55 Y CB 2.362 40.822 38.460 0.000 0.000 1.208 55 Y HN 0.605 nan 8.280 nan 0.000 0.458 56 A N 1.558 124.466 122.820 0.146 0.000 2.455 56 A HA 0.810 5.131 4.320 0.000 0.000 0.300 56 A C -1.129 176.494 177.584 0.064 0.000 1.040 56 A CA -0.766 51.318 52.037 0.078 0.000 0.697 56 A CB 0.720 19.745 19.000 0.042 0.000 1.265 56 A HN 0.876 nan 8.150 nan 0.000 0.407 57 A N 2.531 125.377 122.820 0.042 0.000 2.404 57 A HA 0.574 4.894 4.320 0.000 0.000 0.273 57 A C -0.157 177.436 177.584 0.014 0.000 1.144 57 A CA -0.002 52.049 52.037 0.024 0.000 0.806 57 A CB -0.465 18.542 19.000 0.012 0.000 1.080 57 A HN 0.816 nan 8.150 nan 0.000 0.509 58 L N 3.734 124.966 121.223 0.015 0.000 2.289 58 L HA 0.462 4.802 4.340 0.000 0.000 0.285 58 L C -0.239 176.629 176.870 -0.003 0.000 1.049 58 L CA -0.285 54.562 54.840 0.011 0.000 0.804 58 L CB 0.882 42.956 42.059 0.024 0.000 1.195 58 L HN 0.566 nan 8.230 nan 0.000 0.428 59 L N 1.568 122.774 121.223 -0.028 0.000 2.334 59 L HA 0.420 4.761 4.340 0.000 0.000 0.270 59 L C 0.488 177.321 176.870 -0.061 0.000 1.018 59 L CA -0.560 54.251 54.840 -0.049 0.000 0.811 59 L CB 1.906 43.919 42.059 -0.077 0.000 1.271 59 L HN 0.574 nan 8.230 nan 0.000 0.443 60 S N 1.408 117.077 115.700 -0.051 0.000 2.455 60 S HA 0.220 4.690 4.470 0.000 0.000 0.278 60 S C -1.674 172.861 174.600 -0.108 0.000 1.216 60 S CA -1.216 56.954 58.200 -0.051 0.000 1.055 60 S CB 0.931 64.119 63.200 -0.020 0.000 0.939 60 S HN 0.354 nan 8.310 nan 0.000 0.494 61 P HA -0.169 nan 4.420 nan 0.000 0.215 61 P C 1.285 178.524 177.300 -0.102 0.000 1.153 61 P CA 1.348 64.291 63.100 -0.261 0.000 0.853 61 P CB 0.006 31.491 31.700 -0.358 0.000 0.788 62 E N 0.216 120.398 120.200 -0.030 0.000 2.110 62 E HA -0.161 4.189 4.350 0.000 0.000 0.193 62 E C 1.883 178.476 176.600 -0.011 0.000 0.988 62 E CA 1.710 58.111 56.400 0.002 0.000 0.804 62 E CB -1.101 28.613 29.700 0.022 0.000 0.745 62 E HN 0.271 nan 8.360 nan 0.000 0.458 63 S N 1.214 116.900 115.700 -0.023 0.000 2.442 63 S HA -0.110 4.361 4.470 0.000 0.000 0.236 63 S C 1.921 176.504 174.600 -0.027 0.000 1.007 63 S CA 1.004 59.191 58.200 -0.021 0.000 0.965 63 S CB -0.363 62.823 63.200 -0.023 0.000 0.773 63 S HN 0.378 nan 8.310 nan 0.000 0.504 64 V N -2.114 117.774 119.914 -0.044 0.000 3.121 64 V HA 0.503 4.623 4.120 0.000 0.000 0.344 64 V C 0.368 176.442 176.094 -0.032 0.000 1.390 64 V CA 0.009 62.282 62.300 -0.045 0.000 1.177 64 V CB -1.522 30.258 31.823 -0.072 0.000 1.163 64 V HN 0.440 nan 8.190 nan 0.000 0.484 65 N N 0.245 118.936 118.700 -0.014 0.000 2.776 65 N HA -0.190 4.550 4.740 0.000 0.000 0.250 65 N C -0.251 175.276 175.510 0.028 0.000 1.112 65 N CA 0.981 54.037 53.050 0.010 0.000 0.733 65 N CB -1.604 36.891 38.487 0.013 0.000 1.097 65 N HN 0.697 nan 8.380 nan 0.000 0.558 66 L N -0.296 120.936 121.223 0.015 0.000 2.556 66 L HA 0.394 4.734 4.340 0.000 0.000 0.245 66 L C 1.699 178.664 176.870 0.158 0.000 1.174 66 L CA 0.058 54.940 54.840 0.070 0.000 1.117 66 L CB 0.326 42.359 42.059 -0.043 0.000 1.409 66 L HN 0.314 nan 8.230 nan 0.000 0.411 67 G N 1.252 110.134 108.800 0.137 0.000 2.920 67 G HA2 0.047 4.007 3.960 0.000 0.000 0.208 67 G HA3 0.047 4.007 3.960 0.000 0.000 0.208 67 G C 0.151 175.138 174.900 0.146 0.000 1.159 67 G CA 0.103 45.278 45.100 0.125 0.000 0.784 67 G HN 0.266 nan 8.290 nan 0.000 0.535 68 L N 0.246 121.591 121.223 0.203 0.000 2.343 68 L HA 0.508 4.849 4.340 0.000 0.000 0.278 68 L C -0.639 176.345 176.870 0.190 0.000 0.996 68 L CA -0.859 54.084 54.840 0.172 0.000 0.831 68 L CB 2.110 44.251 42.059 0.136 0.000 1.232 68 L HN 0.060 nan 8.230 nan 0.000 0.413 69 Q N 3.733 123.550 119.800 0.029 0.000 2.322 69 Q HA 0.833 5.173 4.340 0.000 0.000 0.265 69 Q C -1.342 174.563 176.000 -0.158 0.000 0.985 69 Q CA -0.627 54.960 55.803 -0.361 0.000 0.849 69 Q CB 1.733 30.137 28.738 -0.557 0.000 1.274 69 Q HN 0.837 nan 8.270 nan 0.000 0.449 70 A N 3.706 126.393 122.820 -0.222 0.000 2.355 70 A HA 0.751 5.071 4.320 0.000 0.000 0.324 70 A C -1.580 175.764 177.584 -0.400 0.000 1.117 70 A CA -0.529 51.385 52.037 -0.204 0.000 0.785 70 A CB 0.821 19.852 19.000 0.052 0.000 1.254 70 A HN 0.723 nan 8.150 nan 0.000 0.453 71 F N 1.385 121.206 119.950 -0.214 0.000 2.427 71 F HA 0.522 5.049 4.527 0.000 0.000 0.348 71 F C -0.127 175.632 175.800 -0.067 0.000 1.125 71 F CA -0.182 57.759 58.000 -0.098 0.000 0.989 71 F CB 1.672 40.611 39.000 -0.102 0.000 1.165 71 F HN 0.321 nan 8.300 nan 0.000 0.442 72 I N 4.626 125.306 120.570 0.184 0.000 2.355 72 I HA 0.409 4.579 4.170 0.000 0.000 0.288 72 I C -0.310 175.926 176.117 0.199 0.000 0.999 72 I CA -0.732 60.685 61.300 0.196 0.000 1.163 72 I CB 1.265 39.434 38.000 0.282 0.000 1.316 72 I HN 0.416 nan 8.210 nan 0.000 0.454 73 R N 5.615 126.202 120.500 0.144 0.000 2.205 73 R HA 0.504 4.845 4.340 0.000 0.000 0.342 73 R C -0.928 175.434 176.300 0.104 0.000 1.058 73 R CA -0.552 55.623 56.100 0.124 0.000 0.904 73 R CB 1.318 31.665 30.300 0.077 0.000 1.089 73 R HN 0.347 nan 8.270 nan 0.000 0.471 74 V N 2.474 122.460 119.914 0.121 0.000 2.435 74 V HA 0.194 4.315 4.120 0.000 0.000 0.290 74 V C 0.113 176.217 176.094 0.017 0.000 1.030 74 V CA -0.511 61.814 62.300 0.043 0.000 0.881 74 V CB 1.948 33.764 31.823 -0.012 0.000 0.983 74 V HN 0.707 nan 8.190 nan 0.000 0.445 75 S N 5.183 120.862 115.700 -0.035 0.000 2.422 75 S HA 0.525 4.995 4.470 0.000 0.000 0.298 75 S C -0.267 174.281 174.600 -0.087 0.000 1.118 75 S CA -0.261 57.919 58.200 -0.034 0.000 1.083 75 S CB 0.879 64.065 63.200 -0.024 0.000 0.971 75 S HN 0.553 nan 8.310 nan 0.000 0.478 76 I N 3.274 123.815 120.570 -0.049 0.000 2.519 76 I HA 0.238 4.408 4.170 0.000 0.000 0.287 76 I C 0.727 176.819 176.117 -0.042 0.000 1.047 76 I CA -0.523 60.727 61.300 -0.084 0.000 1.381 76 I CB 0.628 38.672 38.000 0.073 0.000 1.417 76 I HN 0.528 nan 8.210 nan 0.000 0.540 77 R N 4.381 124.850 120.500 -0.052 0.000 2.570 77 R HA 0.051 4.392 4.340 0.000 0.000 0.277 77 R C -0.317 175.991 176.300 0.014 0.000 1.039 77 R CA -0.229 55.864 56.100 -0.010 0.000 1.065 77 R CB 0.419 30.722 30.300 0.005 0.000 0.964 77 R HN 0.330 nan 8.270 nan 0.000 0.428 78 K N 2.808 123.218 120.400 0.017 0.000 2.751 78 K HA 0.241 4.561 4.320 0.000 0.000 0.252 78 K C -0.869 175.750 176.600 0.031 0.000 1.277 78 K CA 0.050 56.350 56.287 0.023 0.000 1.226 78 K CB 0.875 33.383 32.500 0.014 0.000 1.658 78 K HN 0.552 nan 8.250 nan 0.000 0.303 79 A N 0.521 123.367 122.820 0.044 0.000 2.469 79 A HA 0.455 4.775 4.320 0.000 0.000 0.299 79 A C 0.387 178.008 177.584 0.061 0.000 1.098 79 A CA -0.753 51.315 52.037 0.052 0.000 0.737 79 A CB 1.002 20.041 19.000 0.064 0.000 1.312 79 A HN 0.168 nan 8.150 nan 0.000 0.414 80 K N 0.872 121.306 120.400 0.057 0.000 2.211 80 K HA -0.121 4.199 4.320 0.000 0.000 0.203 80 K C 0.938 177.583 176.600 0.074 0.000 1.050 80 K CA 1.801 58.123 56.287 0.057 0.000 0.945 80 K CB -0.059 32.468 32.500 0.044 0.000 0.732 80 K HN 0.867 nan 8.250 nan 0.000 0.451 81 D N 0.414 120.869 120.400 0.092 0.000 2.289 81 D HA -0.009 4.631 4.640 0.000 0.000 0.207 81 D C 1.716 178.113 176.300 0.162 0.000 0.966 81 D CA 0.692 54.768 54.000 0.125 0.000 0.868 81 D CB -0.056 40.829 40.800 0.142 0.000 0.943 81 D HN 0.007 nan 8.370 nan 0.000 0.514 82 A N 1.748 124.648 122.820 0.134 0.000 1.877 82 A HA -0.185 4.136 4.320 0.000 0.000 0.216 82 A C 2.403 180.033 177.584 0.076 0.000 1.186 82 A CA 1.246 53.333 52.037 0.084 0.000 0.620 82 A CB -0.560 18.462 19.000 0.037 0.000 0.822 82 A HN 0.104 nan 8.150 nan 0.000 0.443 83 R N -0.003 120.560 120.500 0.105 0.000 2.073 83 R HA -0.177 4.163 4.340 0.000 0.000 0.234 83 R C 2.275 178.637 176.300 0.103 0.000 1.134 83 R CA 1.712 57.901 56.100 0.149 0.000 0.952 83 R CB -0.462 29.959 30.300 0.201 0.000 0.850 83 R HN 0.914 nan 8.270 nan 0.000 0.433 84 E N 0.691 120.943 120.200 0.087 0.000 2.107 84 E HA -0.153 4.198 4.350 0.000 0.000 0.191 84 E C 0.987 177.608 176.600 0.034 0.000 0.982 84 E CA 1.315 57.746 56.400 0.050 0.000 0.809 84 E CB -0.156 29.575 29.700 0.052 0.000 0.756 84 E HN 0.213 nan 8.360 nan 0.000 0.459 85 D N 0.452 120.913 120.400 0.102 0.000 2.117 85 D HA -0.112 4.528 4.640 0.000 0.000 0.198 85 D C 1.484 177.844 176.300 0.100 0.000 0.982 85 D CA 0.875 54.973 54.000 0.164 0.000 0.828 85 D CB -0.287 40.730 40.800 0.363 0.000 0.967 85 D HN 0.181 nan 8.370 nan 0.000 0.464 86 F N 1.415 121.240 119.950 -0.208 0.000 2.113 86 F HA -0.067 4.460 4.527 0.000 0.000 0.297 86 F C 2.163 177.647 175.800 -0.526 0.000 1.103 86 F CA 1.355 59.001 58.000 -0.589 0.000 1.248 86 F CB -0.507 38.101 39.000 -0.653 0.000 0.999 86 F HN -0.051 nan 8.300 nan 0.000 0.475 87 A N 0.600 123.163 122.820 -0.430 0.000 1.883 87 A HA -0.137 4.183 4.320 0.000 0.000 0.217 87 A C 2.448 179.767 177.584 -0.442 0.000 1.186 87 A CA 2.166 53.932 52.037 -0.450 0.000 0.624 87 A CB -1.653 17.236 19.000 -0.185 0.000 0.822 87 A HN 0.529 nan 8.150 nan 0.000 0.444 88 A N -0.706 121.934 122.820 -0.300 0.000 1.902 88 A HA -0.074 4.246 4.320 0.000 0.000 0.217 88 A C 2.459 179.813 177.584 -0.383 0.000 1.181 88 A CA 2.166 54.052 52.037 -0.251 0.000 0.623 88 A CB -0.832 18.096 19.000 -0.120 0.000 0.818 88 A HN 0.475 nan 8.150 nan 0.000 0.443 89 S N -0.539 114.855 115.700 -0.510 0.000 2.368 89 S HA -0.101 4.369 4.470 0.000 0.000 0.224 89 S C 1.882 175.529 174.600 -1.587 0.000 1.029 89 S CA 1.247 58.965 58.200 -0.804 0.000 0.988 89 S CB -0.469 62.413 63.200 -0.529 0.000 0.838 89 S HN 0.319 nan 8.310 nan 0.000 0.462 90 V N 2.207 121.152 119.914 -1.615 0.000 2.332 90 V HA -0.195 3.926 4.120 0.000 0.000 0.248 90 V C 2.401 178.101 176.094 -0.657 0.000 1.055 90 V CA 1.659 63.192 62.300 -1.278 0.000 1.038 90 V CB -0.620 30.551 31.823 -1.087 0.000 0.651 90 V HN 0.389 nan 8.190 nan 0.000 0.450 91 R N -0.218 119.961 120.500 -0.535 0.000 2.193 91 R HA -0.121 4.219 4.340 0.000 0.000 0.229 91 R C 1.905 178.068 176.300 -0.228 0.000 1.110 91 R CA 1.019 56.935 56.100 -0.307 0.000 0.988 91 R CB -0.147 30.006 30.300 -0.245 0.000 0.871 91 R HN 0.497 nan 8.270 nan 0.000 0.458 92 K N -0.994 119.225 120.400 -0.302 0.000 2.358 92 K HA 0.041 4.361 4.320 0.000 0.000 0.197 92 K C -0.563 176.080 176.600 0.071 0.000 1.025 92 K CA -0.129 56.081 56.287 -0.129 0.000 1.104 92 K CB 0.545 32.973 32.500 -0.121 0.000 0.855 92 K HN 0.019 nan 8.250 nan 0.000 0.531 93 W N 2.216 123.492 121.300 -0.040 0.000 2.317 93 W HA 0.244 4.905 4.660 0.001 0.000 0.327 93 W C -2.163 174.316 176.519 -0.067 0.000 1.036 93 W CA -2.922 54.419 57.345 -0.007 0.000 1.419 93 W CB 0.510 30.012 29.460 0.070 0.000 1.253 93 W HN -0.064 nan 8.180 nan 0.000 0.392 94 P HA -0.187 nan 4.420 nan 0.000 0.222 94 P C 1.426 178.687 177.300 -0.064 0.000 1.147 94 P CA 1.674 64.785 63.100 0.017 0.000 0.790 94 P CB 0.272 31.976 31.700 0.006 0.000 0.780 95 E N -0.238 119.873 120.200 -0.147 0.000 2.274 95 E HA -0.027 4.323 4.350 0.000 0.000 0.194 95 E C 0.334 176.722 176.600 -0.354 0.000 0.996 95 E CA 0.551 56.718 56.400 -0.388 0.000 0.840 95 E CB -0.741 28.497 29.700 -0.770 0.000 0.772 95 E HN 0.067 nan 8.360 nan 0.000 0.491 96 V N 2.622 122.439 119.914 -0.162 0.000 2.368 96 V HA 0.020 4.140 4.120 0.000 0.000 0.266 96 V C 1.143 177.205 176.094 -0.052 0.000 1.045 96 V CA -0.227 62.030 62.300 -0.073 0.000 0.899 96 V CB 0.983 32.856 31.823 0.084 0.000 1.006 96 V HN 0.051 nan 8.190 nan 0.000 0.470 97 L N 4.034 125.229 121.223 -0.047 0.000 2.162 97 L HA 0.137 4.478 4.340 0.000 0.000 0.205 97 L C 1.146 177.984 176.870 -0.053 0.000 1.086 97 L CA 1.205 56.036 54.840 -0.015 0.000 0.778 97 L CB 0.003 42.100 42.059 0.063 0.000 0.928 97 L HN 0.862 nan 8.230 nan 0.000 0.446 98 S N -2.689 112.960 115.700 -0.085 0.000 2.546 98 S HA 0.575 5.046 4.470 0.000 0.000 0.274 98 S C -1.084 173.356 174.600 -0.267 0.000 1.121 98 S CA -1.116 56.952 58.200 -0.219 0.000 0.887 98 S CB 1.779 64.902 63.200 -0.129 0.000 1.094 98 S HN 0.019 nan 8.310 nan 0.000 0.474 99 C N 3.138 122.130 119.300 -0.513 0.000 2.516 99 C HA 0.825 5.285 4.460 0.000 0.000 0.338 99 C C -2.026 172.685 174.990 -0.465 0.000 1.132 99 C CA -0.580 58.266 59.018 -0.287 0.000 1.310 99 C CB -0.651 26.993 27.740 -0.160 0.000 1.898 99 C HN 0.794 nan 8.230 nan 0.000 0.452 100 F N 4.424 124.503 119.950 0.215 0.000 2.529 100 F HA 0.653 5.180 4.527 0.000 0.000 0.320 100 F C 0.669 176.581 175.800 0.188 0.000 1.118 100 F CA -0.423 57.684 58.000 0.178 0.000 0.915 100 F CB 1.592 40.660 39.000 0.113 0.000 1.161 100 F HN 0.817 nan 8.300 nan 0.000 0.445 101 A N 4.927 127.907 122.820 0.267 0.000 2.454 101 A HA 0.630 4.951 4.320 0.000 0.000 0.260 101 A C -0.477 177.100 177.584 -0.012 0.000 1.106 101 A CA -0.136 51.833 52.037 -0.113 0.000 0.780 101 A CB -0.014 18.855 19.000 -0.218 0.000 1.044 101 A HN 0.804 nan 8.150 nan 0.000 0.498 102 L N 1.603 122.785 121.223 -0.067 0.000 2.304 102 L HA 0.471 4.811 4.340 0.000 0.000 0.268 102 L C 1.665 178.498 176.870 -0.062 0.000 1.010 102 L CA -0.357 54.465 54.840 -0.031 0.000 0.813 102 L CB 1.975 44.033 42.059 -0.001 0.000 1.315 102 L HN 0.884 nan 8.230 nan 0.000 0.445 103 T N -3.220 111.307 114.554 -0.046 0.000 3.113 103 T HA 0.122 4.472 4.350 0.000 0.000 0.256 103 T C 0.769 175.443 174.700 -0.043 0.000 1.131 103 T CA 0.308 62.381 62.100 -0.045 0.000 1.074 103 T CB 0.004 68.849 68.868 -0.038 0.000 0.944 103 T HN 0.663 nan 8.240 nan 0.000 0.516 104 G N 1.694 110.470 108.800 -0.041 0.000 2.695 104 G HA2 0.397 4.357 3.960 0.000 0.000 0.213 104 G HA3 0.397 4.357 3.960 0.000 0.000 0.213 104 G C 0.737 175.617 174.900 -0.035 0.000 1.406 104 G CA 0.031 45.110 45.100 -0.034 0.000 1.049 104 G HN 0.421 nan 8.290 nan 0.000 0.573 105 E N -1.090 119.094 120.200 -0.026 0.000 2.152 105 E HA -0.026 4.324 4.350 0.000 0.000 0.192 105 E C 0.443 177.030 176.600 -0.022 0.000 0.983 105 E CA 0.898 57.284 56.400 -0.023 0.000 0.818 105 E CB -0.345 29.345 29.700 -0.016 0.000 0.758 105 E HN 0.169 nan 8.360 nan 0.000 0.467 106 T N 2.229 116.774 114.554 -0.015 0.000 2.779 106 T HA 0.014 4.365 4.350 0.000 0.000 0.296 106 T C 0.054 174.734 174.700 -0.032 0.000 0.938 106 T CA -0.342 61.757 62.100 -0.001 0.000 1.119 106 T CB 1.154 70.039 68.868 0.028 0.000 0.891 106 T HN 0.128 nan 8.240 nan 0.000 0.526 107 D N 1.990 122.362 120.400 -0.046 0.000 2.091 107 D HA -0.014 4.627 4.640 0.000 0.000 0.199 107 D C 0.035 176.136 176.300 -0.333 0.000 0.980 107 D CA 1.581 55.468 54.000 -0.188 0.000 0.831 107 D CB 0.123 40.844 40.800 -0.133 0.000 0.987 107 D HN 0.564 nan 8.370 nan 0.000 0.460 108 Y N -0.602 119.729 120.300 0.051 0.000 2.425 108 Y HA 0.431 4.982 4.550 0.000 0.000 0.344 108 Y C -0.522 175.472 175.900 0.156 0.000 0.969 108 Y CA -1.141 57.035 58.100 0.128 0.000 1.052 108 Y CB 2.024 40.593 38.460 0.181 0.000 1.215 108 Y HN -0.225 nan 8.280 nan 0.000 0.451 109 L N 4.368 125.805 121.223 0.356 0.000 2.305 109 L HA 0.637 4.977 4.340 0.000 0.000 0.284 109 L C -1.724 175.348 176.870 0.336 0.000 1.013 109 L CA -0.551 54.484 54.840 0.326 0.000 0.819 109 L CB 0.666 42.913 42.059 0.313 0.000 1.227 109 L HN 0.504 nan 8.230 nan 0.000 0.417 110 L N 4.415 125.807 121.223 0.282 0.000 2.325 110 L HA 0.571 4.911 4.340 0.000 0.000 0.278 110 L C -0.160 176.756 176.870 0.076 0.000 1.023 110 L CA -0.012 54.944 54.840 0.193 0.000 0.811 110 L CB 1.661 43.870 42.059 0.250 0.000 1.249 110 L HN 0.611 nan 8.230 nan 0.000 0.431 111 Q N 1.553 121.321 119.800 -0.053 0.000 2.331 111 Q HA 0.851 5.191 4.340 0.000 0.000 0.267 111 Q C -1.417 174.420 176.000 -0.272 0.000 1.006 111 Q CA -0.580 55.018 55.803 -0.341 0.000 0.818 111 Q CB 1.992 30.556 28.738 -0.289 0.000 1.276 111 Q HN 0.802 nan 8.270 nan 0.000 0.450 112 A N 3.245 125.838 122.820 -0.378 0.000 2.574 112 A HA 0.772 5.092 4.320 0.000 0.000 0.297 112 A C -1.938 175.364 177.584 -0.469 0.000 1.062 112 A CA -0.504 51.348 52.037 -0.309 0.000 0.686 112 A CB 1.059 19.989 19.000 -0.117 0.000 1.285 112 A HN 0.651 nan 8.150 nan 0.000 0.403 113 F N 0.339 119.955 119.950 -0.556 0.000 2.532 113 F HA 0.850 5.377 4.527 0.000 0.000 0.321 113 F C -0.605 174.678 175.800 -0.862 0.000 1.089 113 F CA -0.281 57.461 58.000 -0.430 0.000 0.926 113 F CB 2.110 40.947 39.000 -0.272 0.000 1.168 113 F HN 0.504 nan 8.300 nan 0.000 0.459 114 F N -0.840 119.235 119.950 0.209 0.000 2.645 114 F HA 0.278 4.805 4.527 0.000 0.000 0.310 114 F C 1.033 176.910 175.800 0.128 0.000 1.102 114 F CA -0.868 57.215 58.000 0.139 0.000 0.952 114 F CB 1.692 40.793 39.000 0.170 0.000 1.326 114 F HN 0.469 nan 8.300 nan 0.000 0.456 115 T N -2.707 112.013 114.554 0.275 0.000 2.821 115 T HA 0.099 4.449 4.350 0.000 0.000 0.267 115 T C -0.073 174.717 174.700 0.150 0.000 1.046 115 T CA 1.803 64.003 62.100 0.167 0.000 1.139 115 T CB -0.402 68.536 68.868 0.117 0.000 0.871 115 T HN 0.702 nan 8.240 nan 0.000 0.454 119 A N 0.872 123.774 122.820 0.137 0.000 1.902 119 A HA -0.035 4.285 4.320 0.000 0.000 0.217 119 A C 1.985 179.639 177.584 0.116 0.000 1.181 119 A CA 1.547 53.717 52.037 0.220 0.000 0.623 119 A CB -0.909 18.284 19.000 0.322 0.000 0.818 119 A HN 0.299 nan 8.150 nan 0.000 0.443 120 F N 0.878 120.652 119.950 -0.294 0.000 2.095 120 F HA -0.172 4.355 4.527 0.001 0.000 0.298 120 F C 2.730 178.369 175.800 -0.267 0.000 1.104 120 F CA 1.929 59.460 58.000 -0.781 0.000 1.232 120 F CB -0.447 38.169 39.000 -0.640 0.000 0.987 120 F HN 0.239 nan 8.300 nan 0.000 0.475 121 S N -0.956 114.733 115.700 -0.019 0.000 2.356 121 S HA -0.322 4.148 4.470 0.000 0.000 0.223 121 S C 2.181 176.741 174.600 -0.067 0.000 1.032 121 S CA 1.698 59.878 58.200 -0.033 0.000 1.005 121 S CB -0.820 62.420 63.200 0.065 0.000 0.867 121 S HN 0.721 nan 8.310 nan 0.000 0.449 122 H N 0.261 119.283 119.070 -0.080 0.000 2.352 122 H HA -0.103 4.453 4.556 0.001 0.000 0.299 122 H C 1.744 177.013 175.328 -0.098 0.000 1.097 122 H CA 2.249 58.261 56.048 -0.061 0.000 1.311 122 H CB -0.926 28.837 29.762 0.002 0.000 1.377 122 H HN 0.542 nan 8.280 nan 0.000 0.504 123 F N 0.171 119.878 119.950 -0.404 0.000 2.102 123 F HA -0.147 4.380 4.527 0.001 0.000 0.298 123 F C 2.298 177.792 175.800 -0.511 0.000 1.105 123 F CA 1.583 59.293 58.000 -0.483 0.000 1.239 123 F CB -0.804 38.034 39.000 -0.269 0.000 0.991 123 F HN 0.066 nan 8.300 nan 0.000 0.474 124 V N 0.929 120.450 119.914 -0.654 0.000 2.261 124 V HA -0.305 3.816 4.120 0.000 0.000 0.246 124 V C 2.484 178.308 176.094 -0.450 0.000 1.047 124 V CA 2.187 64.102 62.300 -0.643 0.000 1.015 124 V CB -0.713 30.767 31.823 -0.572 0.000 0.642 124 V HN 0.394 nan 8.190 nan 0.000 0.446 125 L N -0.384 120.652 121.223 -0.311 0.000 2.072 125 L HA -0.082 4.258 4.340 0.000 0.000 0.205 125 L C 2.066 178.814 176.870 -0.203 0.000 1.079 125 L CA 1.392 56.118 54.840 -0.190 0.000 0.752 125 L CB -0.502 41.500 42.059 -0.095 0.000 0.906 125 L HN 0.362 nan 8.230 nan 0.000 0.436 126 D N -1.834 118.404 120.400 -0.269 0.000 2.366 126 D HA -0.003 4.638 4.640 0.000 0.000 0.205 126 D C 1.699 177.808 176.300 -0.319 0.000 1.022 126 D CA 0.796 54.656 54.000 -0.234 0.000 0.868 126 D CB 0.651 41.347 40.800 -0.174 0.000 0.953 126 D HN 0.236 nan 8.370 nan 0.000 0.514 127 T N 0.327 114.564 114.554 -0.529 0.000 3.138 127 T HA 0.065 4.415 4.350 0.000 0.000 0.245 127 T C 1.644 175.990 174.700 -0.590 0.000 0.982 127 T CA -0.216 61.518 62.100 -0.610 0.000 1.134 127 T CB 0.250 68.543 68.868 -0.958 0.000 1.032 127 T HN -0.080 nan 8.240 nan 0.000 0.442 128 L N 1.665 122.360 121.223 -0.879 0.000 1.993 128 L HA 0.254 4.594 4.340 0.000 0.000 0.206 128 L C 2.139 178.900 176.870 -0.181 0.000 1.074 128 L CA 1.663 56.176 54.840 -0.545 0.000 0.746 128 L CB -0.784 40.860 42.059 -0.691 0.000 0.896 128 L HN 0.197 nan 8.230 nan 0.000 0.435 129 L N -0.444 120.649 121.223 -0.216 0.000 2.191 129 L HA -0.158 4.183 4.340 0.000 0.000 0.212 129 L C 2.381 179.222 176.870 -0.048 0.000 1.103 129 L CA 1.336 56.112 54.840 -0.105 0.000 0.769 129 L CB -0.740 41.254 42.059 -0.108 0.000 0.908 129 L HN 0.517 nan 8.230 nan 0.000 0.438 130 S N -2.541 113.121 115.700 -0.063 0.000 2.562 130 S HA -0.094 4.377 4.470 0.000 0.000 0.221 130 S C 0.971 175.602 174.600 0.052 0.000 0.975 130 S CA -0.199 57.991 58.200 -0.017 0.000 0.918 130 S CB -0.535 62.635 63.200 -0.050 0.000 0.772 130 S HN 0.362 nan 8.310 nan 0.000 0.531 131 H N 3.610 122.689 119.070 0.016 0.000 3.004 131 H HA -0.009 4.547 4.556 0.000 0.000 0.316 131 H C 1.850 177.187 175.328 0.015 0.000 1.014 131 H CA 0.906 57.005 56.048 0.085 0.000 1.454 131 H CB 0.363 30.243 29.762 0.196 0.000 1.472 131 H HN 0.558 nan 8.280 nan 0.000 0.571 132 H N 3.093 122.138 119.070 -0.042 0.000 2.422 132 H HA -0.105 4.451 4.556 0.000 0.000 0.298 132 H C 1.410 176.826 175.328 0.147 0.000 1.098 132 H CA 1.275 57.340 56.048 0.027 0.000 1.315 132 H CB -0.351 29.381 29.762 -0.050 0.000 1.382 132 H HN 0.647 nan 8.280 nan 0.000 0.523 133 G N 1.099 109.727 108.800 -0.286 0.000 2.920 133 G HA2 0.174 4.134 3.960 0.000 0.000 0.208 133 G HA3 0.174 4.134 3.960 0.000 0.000 0.208 133 G C 0.232 175.052 174.900 -0.133 0.000 1.159 133 G CA 0.099 45.103 45.100 -0.161 0.000 0.784 133 G HN 0.244 nan 8.290 nan 0.000 0.535 134 V N 1.043 120.913 119.914 -0.073 0.000 2.364 134 V HA 0.187 4.307 4.120 0.000 0.000 0.272 134 V C 1.057 177.105 176.094 -0.077 0.000 1.036 134 V CA -0.449 61.752 62.300 -0.164 0.000 0.880 134 V CB 1.539 33.283 31.823 -0.131 0.000 0.991 134 V HN 0.215 nan 8.190 nan 0.000 0.460 135 Q N 3.049 122.799 119.800 -0.083 0.000 2.096 135 Q HA 0.056 4.396 4.340 0.000 0.000 0.197 135 Q C 0.424 176.402 176.000 -0.036 0.000 0.964 135 Q CA 1.538 57.317 55.803 -0.041 0.000 0.838 135 Q CB 0.285 29.003 28.738 -0.033 0.000 0.906 135 Q HN 0.847 nan 8.270 nan 0.000 0.444 136 D N -2.588 117.784 120.400 -0.048 0.000 2.710 136 D HA 0.666 5.307 4.640 0.000 0.000 0.276 136 D C -1.942 174.341 176.300 -0.027 0.000 1.267 136 D CA 0.179 54.162 54.000 -0.029 0.000 0.772 136 D CB 1.501 42.293 40.800 -0.012 0.000 1.299 136 D HN 0.057 nan 8.370 nan 0.000 0.421 137 A N 0.929 123.747 122.820 -0.002 0.000 2.574 137 A HA 0.716 5.036 4.320 0.000 0.000 0.297 137 A C -1.628 175.988 177.584 0.053 0.000 1.062 137 A CA -0.659 51.394 52.037 0.026 0.000 0.686 137 A CB 1.726 20.743 19.000 0.027 0.000 1.285 137 A HN 0.425 nan 8.150 nan 0.000 0.403 138 Q N 0.367 120.209 119.800 0.070 0.000 2.379 138 Q HA 0.851 5.191 4.340 0.000 0.000 0.278 138 Q C -1.117 174.923 176.000 0.068 0.000 1.068 138 Q CA -0.861 54.986 55.803 0.074 0.000 0.816 138 Q CB 2.180 30.946 28.738 0.047 0.000 1.387 138 Q HN 0.497 nan 8.270 nan 0.000 0.413 139 S N 0.581 116.300 115.700 0.032 0.000 2.569 139 S HA 0.782 5.252 4.470 0.000 0.000 0.280 139 S C -1.104 173.265 174.600 -0.386 0.000 1.111 139 S CA -0.689 57.426 58.200 -0.142 0.000 0.887 139 S CB 2.107 65.256 63.200 -0.085 0.000 1.095 139 S HN 0.586 nan 8.310 nan 0.000 0.476 140 S N 0.558 115.905 115.700 -0.589 0.000 2.632 140 S HA 0.857 5.327 4.470 0.000 0.000 0.289 140 S C -1.661 172.413 174.600 -0.876 0.000 1.115 140 S CA -0.572 57.301 58.200 -0.545 0.000 0.889 140 S CB 0.749 63.848 63.200 -0.168 0.000 1.116 140 S HN 0.508 nan 8.310 nan 0.000 0.486 141 F N 0.344 120.290 119.950 -0.008 0.000 2.588 141 F HA 0.487 5.015 4.527 0.001 0.000 0.314 141 F C -0.262 175.550 175.800 0.020 0.000 1.069 141 F CA -1.037 56.940 58.000 -0.038 0.000 0.931 141 F CB 1.059 39.976 39.000 -0.139 0.000 1.260 141 F HN 0.160 nan 8.300 nan 0.000 0.465 142 V N 3.928 123.961 119.914 0.198 0.000 2.479 142 V HA 0.047 4.168 4.120 0.000 0.000 0.281 142 V C 0.915 177.077 176.094 0.112 0.000 1.031 142 V CA 0.213 62.599 62.300 0.143 0.000 1.038 142 V CB 0.600 32.495 31.823 0.120 0.000 0.981 142 V HN 0.752 nan 8.190 nan 0.000 0.478 143 L N 3.590 124.864 121.223 0.085 0.000 2.162 143 L HA 0.227 4.567 4.340 0.000 0.000 0.205 143 L C 1.074 177.976 176.870 0.054 0.000 1.086 143 L CA 0.968 55.845 54.840 0.061 0.000 0.778 143 L CB 0.053 42.140 42.059 0.046 0.000 0.928 143 L HN 0.581 nan 8.230 nan 0.000 0.446 144 K N 0.332 120.766 120.400 0.057 0.000 2.561 144 K HA 0.132 4.452 4.320 0.000 0.000 0.254 144 K C -1.235 175.403 176.600 0.063 0.000 0.942 144 K CA -0.485 55.834 56.287 0.055 0.000 0.818 144 K CB 1.909 34.434 32.500 0.041 0.000 1.306 144 K HN -0.156 nan 8.250 nan 0.000 0.435 145 E N 6.018 126.261 120.200 0.073 0.000 2.152 145 E HA 0.093 4.443 4.350 0.000 0.000 0.285 145 E C 0.566 177.212 176.600 0.076 0.000 1.043 145 E CA -0.430 56.021 56.400 0.085 0.000 0.839 145 E CB 0.611 30.373 29.700 0.102 0.000 1.069 145 E HN 0.499 nan 8.360 nan 0.000 0.399 146 I N 3.643 124.256 120.570 0.070 0.000 2.494 146 I HA 0.045 4.216 4.170 0.000 0.000 0.250 146 I C 0.872 177.032 176.117 0.072 0.000 1.112 146 I CA 1.097 62.432 61.300 0.058 0.000 1.438 146 I CB -0.486 37.539 38.000 0.042 0.000 1.111 146 I HN 0.502 nan 8.210 nan 0.000 0.431 147 K N -0.116 120.343 120.400 0.098 0.000 2.542 147 K HA 0.359 4.679 4.320 0.000 0.000 0.259 147 K C -1.540 175.181 176.600 0.202 0.000 0.932 147 K CA -0.513 55.841 56.287 0.113 0.000 0.820 147 K CB 1.972 34.518 32.500 0.076 0.000 1.345 147 K HN -0.003 nan 8.250 nan 0.000 0.432 148 H N 1.211 120.320 119.070 0.065 0.000 3.287 148 H HA 0.286 4.842 4.556 0.000 0.000 0.329 148 H C -1.954 173.414 175.328 0.066 0.000 1.130 148 H CA -0.116 55.980 56.048 0.080 0.000 1.593 148 H CB 1.428 31.254 29.762 0.107 0.000 1.916 148 H HN 0.567 nan 8.280 nan 0.000 0.503 149 T N 1.690 116.077 114.554 -0.278 0.000 2.916 149 T HA 0.368 4.718 4.350 0.000 0.000 0.292 149 T C 0.966 175.501 174.700 -0.274 0.000 1.064 149 T CA 0.136 62.083 62.100 -0.256 0.000 1.011 149 T CB 1.290 70.103 68.868 -0.092 0.000 1.152 149 T HN 0.652 nan 8.240 nan 0.000 0.510 150 T N -0.448 113.998 114.554 -0.179 0.000 3.040 150 T HA 0.267 4.617 4.350 0.000 0.000 0.250 150 T C 0.625 175.299 174.700 -0.043 0.000 1.058 150 T CA -0.198 61.845 62.100 -0.096 0.000 0.988 150 T CB 0.005 68.834 68.868 -0.064 0.000 0.993 150 T HN 0.377 nan 8.240 nan 0.000 0.519 151 S N 2.274 117.950 115.700 -0.039 0.000 2.488 151 S HA 0.411 4.882 4.470 0.000 0.000 0.278 151 S C 0.184 174.782 174.600 -0.003 0.000 1.259 151 S CA -0.571 57.620 58.200 -0.014 0.000 1.061 151 S CB 0.143 63.337 63.200 -0.009 0.000 0.910 151 S HN 0.395 nan 8.310 nan 0.000 0.491 152 L N 5.432 126.661 121.223 0.010 0.000 2.418 152 L HA 0.368 4.708 4.340 0.000 0.000 0.265 152 L C -1.719 175.178 176.870 0.045 0.000 1.143 152 L CA -1.955 52.901 54.840 0.026 0.000 0.809 152 L CB 0.096 42.178 42.059 0.038 0.000 1.124 152 L HN 0.375 nan 8.230 nan 0.000 0.456 153 P HA 0.129 nan 4.420 nan 0.000 0.275 153 P C -0.238 177.172 177.300 0.183 0.000 1.227 153 P CA -0.110 63.045 63.100 0.093 0.000 0.781 153 P CB 1.179 32.927 31.700 0.080 0.000 0.906 154 L N 1.842 123.127 121.223 0.104 0.000 3.086 154 L HA 0.248 4.588 4.340 0.000 0.000 0.274 154 L C 1.700 178.470 176.870 -0.167 0.000 1.184 154 L CA 0.099 54.916 54.840 -0.039 0.000 1.002 154 L CB -0.311 41.718 42.059 -0.049 0.000 1.383 154 L HN 0.280 nan 8.230 nan 0.000 0.582 155 N N 0.265 118.958 118.700 -0.012 0.000 2.309 155 N HA -0.170 4.570 4.740 0.000 0.000 0.182 155 N C 1.812 177.298 175.510 -0.039 0.000 1.018 155 N CA 0.810 53.845 53.050 -0.025 0.000 0.876 155 N CB 0.055 38.558 38.487 0.026 0.000 0.972 155 N HN 0.497 nan 8.380 nan 0.000 0.434 156 H N 0.621 119.688 119.070 -0.004 0.000 2.489 156 H HA -0.078 4.478 4.556 0.000 0.000 0.295 156 H C 1.696 177.022 175.328 -0.004 0.000 1.082 156 H CA 0.789 56.834 56.048 -0.004 0.000 1.295 156 H CB -0.506 29.253 29.762 -0.006 0.000 1.380 156 H HN 0.296 nan 8.280 nan 0.000 0.548 157 L N 0.442 121.330 121.223 -0.558 0.000 2.478 157 L HA 0.117 4.457 4.340 0.000 0.000 0.223 157 L C 1.053 177.834 176.870 -0.148 0.000 1.140 157 L CA 0.061 54.704 54.840 -0.328 0.000 0.842 157 L CB -0.046 41.789 42.059 -0.372 0.000 0.953 157 L HN 0.065 nan 8.230 nan 0.000 0.452 158 L N 0.000 121.154 121.223 -0.115 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.804 54.840 -0.060 0.000 0.813 158 L CB 0.000 42.029 42.059 -0.049 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502