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 2p1r_1_C DATA FIRST_RESID 2 DATA SEQUENCE ANFPASLLIL NGKSADNQPL REAITLLRDE GIQIHVRVTW EKGDAQRYVD DATA SEQUENCE EARRLGVETV IAGGGDGTIN EVSTALIQIR DGVAPALGLL PLGTANDFAT DATA SEQUENCE SAGIPEALDK ALKLAIAGNA XEIDXAXVND KTCFINXATG GFGXXXXXXX DATA SEQUENCE XXXXXXXXXG VSYLIHGLXR XDTLTPDRCE IRGENFHWQG DALVIGIGNG DATA SEQUENCE RQAGGGQQLC PTALINDGLL QLRIFTGEEL LPALFSTLTQ SDDNPNIIDG DATA SEQUENCE ASAWFDIHAP HEITFNLDGE PLSGQEFHIE VLPGALRCRL PPDCPLLR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.634 177.584 0.083 0.000 1.274 2 A CA 0.000 52.095 52.037 0.096 0.000 0.836 2 A CB 0.000 19.037 19.000 0.062 0.000 0.831 3 N N -0.441 118.341 118.700 0.136 0.000 2.383 3 N HA 0.273 5.013 4.740 0.000 0.000 0.192 3 N C -0.791 174.485 175.510 -0.389 0.000 1.141 3 N CA 0.722 53.728 53.050 -0.073 0.000 0.851 3 N CB -0.083 38.370 38.487 -0.056 0.000 0.976 3 N HN 0.483 nan 8.380 nan 0.000 0.465 4 F N 0.513 120.467 119.950 0.008 0.000 2.646 4 F HA 0.363 4.890 4.527 0.000 0.000 0.336 4 F C -2.188 173.620 175.800 0.013 0.000 1.437 4 F CA -1.785 56.220 58.000 0.009 0.000 1.142 4 F CB 1.176 40.179 39.000 0.005 0.000 1.530 4 F HN -0.262 nan 8.300 nan 0.000 0.591 5 P HA 0.021 nan 4.420 nan 0.000 0.267 5 P C 0.249 177.610 177.300 0.102 0.000 1.195 5 P CA 0.063 63.210 63.100 0.079 0.000 0.773 5 P CB 0.659 32.382 31.700 0.038 0.000 0.837 6 A N 2.153 125.030 122.820 0.095 0.000 2.504 6 A HA 0.432 4.752 4.320 0.000 0.000 0.242 6 A C 0.335 177.988 177.584 0.116 0.000 1.100 6 A CA 0.947 53.050 52.037 0.110 0.000 0.786 6 A CB -0.456 18.618 19.000 0.123 0.000 1.050 6 A HN 0.673 nan 8.150 nan 0.000 0.512 7 S N -0.110 115.678 115.700 0.148 0.000 2.560 7 S HA 0.471 4.941 4.470 0.000 0.000 0.283 7 S C -1.219 173.487 174.600 0.177 0.000 1.141 7 S CA -0.753 57.526 58.200 0.133 0.000 0.902 7 S CB 0.904 64.165 63.200 0.101 0.000 1.104 7 S HN 1.457 nan 8.310 nan 0.000 0.454 8 L N 3.152 124.455 121.223 0.133 0.000 2.309 8 L HA 0.766 5.106 4.340 0.000 0.000 0.282 8 L C -1.228 175.692 176.870 0.083 0.000 1.036 8 L CA -0.909 54.004 54.840 0.123 0.000 0.806 8 L CB 1.325 43.412 42.059 0.047 0.000 1.220 8 L HN 0.942 nan 8.230 nan 0.000 0.429 9 L N 6.483 127.746 121.223 0.067 0.000 2.298 9 L HA 0.525 4.865 4.340 0.000 0.000 0.284 9 L C -0.742 176.137 176.870 0.015 0.000 1.013 9 L CA -0.090 54.776 54.840 0.042 0.000 0.824 9 L CB 1.052 43.132 42.059 0.036 0.000 1.221 9 L HN 0.517 nan 8.230 nan 0.000 0.418 10 I N 6.030 126.620 120.570 0.034 0.000 2.312 10 I HA 0.258 4.428 4.170 0.000 0.000 0.291 10 I C -0.786 175.354 176.117 0.038 0.000 1.031 10 I CA -0.461 60.861 61.300 0.038 0.000 1.293 10 I CB 1.356 39.416 38.000 0.099 0.000 1.403 10 I HN 0.477 nan 8.210 nan 0.000 0.484 11 L N 7.972 129.207 121.223 0.020 0.000 2.333 11 L HA 0.379 4.719 4.340 0.000 0.000 0.280 11 L C 0.010 176.909 176.870 0.049 0.000 1.004 11 L CA -0.161 54.697 54.840 0.030 0.000 0.820 11 L CB 1.431 43.498 42.059 0.014 0.000 1.247 11 L HN 0.504 nan 8.230 nan 0.000 0.416 12 N N 2.724 121.454 118.700 0.051 0.000 2.454 12 N HA 0.031 4.771 4.740 0.000 0.000 0.260 12 N C 1.267 176.814 175.510 0.062 0.000 1.218 12 N CA 0.660 53.743 53.050 0.056 0.000 0.904 12 N CB 1.044 39.554 38.487 0.038 0.000 1.065 12 N HN 0.936 nan 8.380 nan 0.000 0.462 13 G N 3.228 112.081 108.800 0.087 0.000 2.562 13 G HA2 -0.305 3.655 3.960 0.000 0.000 0.223 13 G HA3 -0.305 3.655 3.960 0.000 0.000 0.223 13 G C 1.136 176.084 174.900 0.080 0.000 1.102 13 G CA 0.856 46.025 45.100 0.115 0.000 0.742 13 G HN 0.689 nan 8.290 nan 0.000 0.587 14 K N 0.266 120.696 120.400 0.049 0.000 2.515 14 K HA 0.064 4.384 4.320 0.000 0.000 0.196 14 K C 1.425 178.046 176.600 0.035 0.000 1.038 14 K CA 0.885 57.193 56.287 0.036 0.000 0.967 14 K CB 0.173 32.684 32.500 0.019 0.000 0.780 14 K HN 0.250 nan 8.250 nan 0.000 0.483 15 S N -0.374 115.349 115.700 0.039 0.000 2.780 15 S HA 0.201 4.671 4.470 0.000 0.000 0.248 15 S C 1.278 175.897 174.600 0.032 0.000 1.036 15 S CA -0.121 58.099 58.200 0.032 0.000 1.061 15 S CB 1.021 64.238 63.200 0.029 0.000 1.037 15 S HN 0.314 nan 8.310 nan 0.000 0.584 16 A N 1.528 124.372 122.820 0.040 0.000 2.084 16 A HA -0.138 4.182 4.320 0.000 0.000 0.221 16 A C 1.523 179.123 177.584 0.027 0.000 1.161 16 A CA 1.682 53.741 52.037 0.036 0.000 0.653 16 A CB -0.227 18.805 19.000 0.053 0.000 0.802 16 A HN 0.341 nan 8.150 nan 0.000 0.457 17 D N -0.909 119.508 120.400 0.028 0.000 2.501 17 D HA 0.035 4.675 4.640 0.000 0.000 0.226 17 D C -0.074 176.237 176.300 0.017 0.000 1.198 17 D CA -0.352 53.661 54.000 0.021 0.000 0.830 17 D CB -0.373 40.441 40.800 0.024 0.000 1.014 17 D HN 0.250 nan 8.370 nan 0.000 0.496 18 N N 1.647 120.357 118.700 0.017 0.000 2.421 18 N HA -0.048 4.692 4.740 0.000 0.000 0.260 18 N C 1.137 176.653 175.510 0.011 0.000 1.173 18 N CA 0.070 53.129 53.050 0.015 0.000 0.960 18 N CB 0.798 39.295 38.487 0.017 0.000 1.273 18 N HN 0.131 nan 8.380 nan 0.000 0.497 19 Q N 3.357 123.163 119.800 0.009 0.000 2.030 19 Q HA -0.084 4.256 4.340 0.000 0.000 0.204 19 Q C -0.807 175.195 176.000 0.004 0.000 0.986 19 Q CA 1.656 57.462 55.803 0.006 0.000 0.843 19 Q CB -1.167 27.574 28.738 0.005 0.000 0.904 19 Q HN 0.559 nan 8.270 nan 0.000 0.420 20 P HA -0.168 nan 4.420 nan 0.000 0.217 20 P C 1.500 178.803 177.300 0.006 0.000 1.151 20 P CA 0.979 64.082 63.100 0.005 0.000 0.849 20 P CB -0.145 31.559 31.700 0.007 0.000 0.787 21 L N -0.547 120.680 121.223 0.008 0.000 2.109 21 L HA -0.007 4.334 4.340 0.000 0.000 0.207 21 L C 2.427 179.300 176.870 0.005 0.000 1.086 21 L CA 1.658 56.504 54.840 0.009 0.000 0.760 21 L CB -0.907 41.160 42.059 0.013 0.000 0.910 21 L HN -0.252 nan 8.230 nan 0.000 0.437 22 R N -0.323 120.179 120.500 0.002 0.000 2.081 22 R HA -0.178 4.162 4.340 0.000 0.000 0.235 22 R C 2.102 178.398 176.300 -0.007 0.000 1.131 22 R CA 1.926 58.025 56.100 -0.003 0.000 0.960 22 R CB -0.170 30.129 30.300 -0.002 0.000 0.856 22 R HN 0.555 nan 8.270 nan 0.000 0.436 23 E N -0.113 120.084 120.200 -0.005 0.000 2.047 23 E HA -0.162 4.188 4.350 0.000 0.000 0.191 23 E C 2.015 178.609 176.600 -0.011 0.000 0.987 23 E CA 1.102 57.497 56.400 -0.008 0.000 0.799 23 E CB -0.148 29.548 29.700 -0.006 0.000 0.752 23 E HN 0.448 nan 8.360 nan 0.000 0.449 24 A N 1.369 124.186 122.820 -0.005 0.000 1.908 24 A HA -0.201 4.119 4.320 0.000 0.000 0.218 24 A C 2.198 179.776 177.584 -0.010 0.000 1.181 24 A CA 1.252 53.287 52.037 -0.004 0.000 0.627 24 A CB -0.656 18.348 19.000 0.007 0.000 0.818 24 A HN 0.152 nan 8.150 nan 0.000 0.445 25 I N -0.722 119.842 120.570 -0.009 0.000 2.252 25 I HA -0.199 3.971 4.170 0.000 0.000 0.245 25 I C 2.555 178.654 176.117 -0.031 0.000 1.102 25 I CA 1.664 62.955 61.300 -0.016 0.000 1.385 25 I CB -0.692 37.301 38.000 -0.011 0.000 1.064 25 I HN 0.254 nan 8.210 nan 0.000 0.414 26 T N 1.603 116.140 114.554 -0.028 0.000 2.720 26 T HA -0.150 4.200 4.350 0.000 0.000 0.268 26 T C 1.963 176.637 174.700 -0.043 0.000 1.037 26 T CA 1.310 63.390 62.100 -0.034 0.000 1.144 26 T CB -0.353 68.499 68.868 -0.026 0.000 0.864 26 T HN 0.222 nan 8.240 nan 0.000 0.444 27 L N 0.358 121.556 121.223 -0.041 0.000 1.989 27 L HA -0.096 4.244 4.340 0.000 0.000 0.211 27 L C 2.551 179.373 176.870 -0.080 0.000 1.071 27 L CA 1.337 56.145 54.840 -0.053 0.000 0.749 27 L CB -0.679 41.354 42.059 -0.044 0.000 0.890 27 L HN 0.243 nan 8.230 nan 0.000 0.431 28 L N -0.665 120.506 121.223 -0.087 0.000 2.079 28 L HA -0.232 4.108 4.340 0.000 0.000 0.210 28 L C 2.714 179.507 176.870 -0.130 0.000 1.081 28 L CA 1.158 55.916 54.840 -0.136 0.000 0.752 28 L CB -0.423 41.576 42.059 -0.101 0.000 0.896 28 L HN 0.191 nan 8.230 nan 0.000 0.433 29 R N -0.079 120.367 120.500 -0.089 0.000 2.237 29 R HA -0.138 4.202 4.340 0.000 0.000 0.219 29 R C 1.612 177.863 176.300 -0.081 0.000 1.080 29 R CA 0.915 56.965 56.100 -0.083 0.000 0.995 29 R CB -0.087 30.170 30.300 -0.071 0.000 0.875 29 R HN 0.319 nan 8.270 nan 0.000 0.462 30 D N -0.181 120.171 120.400 -0.081 0.000 2.224 30 D HA -0.095 4.545 4.640 0.000 0.000 0.205 30 D C 0.897 177.148 176.300 -0.081 0.000 0.965 30 D CA 0.923 54.881 54.000 -0.071 0.000 0.852 30 D CB 0.113 40.876 40.800 -0.062 0.000 0.947 30 D HN 0.088 nan 8.370 nan 0.000 0.494 31 E N -0.536 119.596 120.200 -0.114 0.000 2.445 31 E HA 0.256 4.606 4.350 0.000 0.000 0.189 31 E C 1.106 177.643 176.600 -0.106 0.000 1.069 31 E CA 0.182 56.508 56.400 -0.124 0.000 0.871 31 E CB -0.045 29.537 29.700 -0.196 0.000 0.991 31 E HN 0.254 nan 8.360 nan 0.000 0.481 32 G N 0.405 109.153 108.800 -0.085 0.000 2.141 32 G HA2 -0.289 3.671 3.960 0.000 0.000 0.242 32 G HA3 -0.289 3.671 3.960 0.000 0.000 0.242 32 G C 0.250 175.114 174.900 -0.060 0.000 0.982 32 G CA -0.034 45.029 45.100 -0.061 0.000 0.662 32 G HN 0.290 nan 8.290 nan 0.000 0.527 33 I N 1.161 121.675 120.570 -0.093 0.000 2.416 33 I HA 0.192 4.362 4.170 0.000 0.000 0.288 33 I C 0.790 176.875 176.117 -0.054 0.000 1.051 33 I CA -0.085 61.173 61.300 -0.070 0.000 1.375 33 I CB 0.999 38.913 38.000 -0.144 0.000 1.407 33 I HN 0.141 nan 8.210 nan 0.000 0.516 34 Q N 7.254 127.038 119.800 -0.026 0.000 2.337 34 Q HA 0.496 4.836 4.340 0.000 0.000 0.255 34 Q C -0.868 175.095 176.000 -0.063 0.000 0.997 34 Q CA 0.070 55.827 55.803 -0.077 0.000 0.925 34 Q CB 1.198 29.911 28.738 -0.043 0.000 1.212 34 Q HN 0.537 nan 8.270 nan 0.000 0.436 35 I N 3.291 123.784 120.570 -0.128 0.000 2.493 35 I HA 0.242 4.412 4.170 0.000 0.000 0.279 35 I C -0.278 175.773 176.117 -0.109 0.000 1.045 35 I CA -0.703 60.564 61.300 -0.055 0.000 1.106 35 I CB 0.850 38.840 38.000 -0.016 0.000 1.216 35 I HN 0.541 nan 8.210 nan 0.000 0.459 36 H N 4.889 123.961 119.070 0.003 0.000 2.562 36 H HA 0.498 5.054 4.556 0.000 0.000 0.352 36 H C -0.513 174.797 175.328 -0.030 0.000 1.125 36 H CA -0.282 55.759 56.048 -0.013 0.000 1.379 36 H CB 2.489 32.247 29.762 -0.007 0.000 1.464 36 H HN 0.205 nan 8.280 nan 0.000 0.563 37 V N 4.184 124.134 119.914 0.061 0.000 2.638 37 V HA 0.373 4.493 4.120 0.000 0.000 0.306 37 V C -0.052 175.982 176.094 -0.101 0.000 1.052 37 V CA -0.851 61.440 62.300 -0.015 0.000 0.885 37 V CB 2.010 33.821 31.823 -0.021 0.000 0.999 37 V HN 0.685 nan 8.190 nan 0.000 0.424 38 R N 2.194 122.579 120.500 -0.192 0.000 2.725 38 R HA 0.773 5.113 4.340 0.000 0.000 0.277 38 R C -1.446 174.678 176.300 -0.294 0.000 0.987 38 R CA -0.719 55.112 56.100 -0.448 0.000 0.901 38 R CB 2.552 32.279 30.300 -0.956 0.000 1.207 38 R HN 0.549 nan 8.270 nan 0.000 0.463 39 V N 1.190 120.957 119.914 -0.245 0.000 2.588 39 V HA 0.561 4.681 4.120 0.000 0.000 0.304 39 V C -0.140 176.025 176.094 0.119 0.000 1.042 39 V CA -0.370 61.913 62.300 -0.029 0.000 0.877 39 V CB 2.004 33.837 31.823 0.017 0.000 0.996 39 V HN 0.931 nan 8.190 nan 0.000 0.425 40 T N 2.812 117.479 114.554 0.189 0.000 2.913 40 T HA 0.349 4.699 4.350 0.000 0.000 0.287 40 T C -0.021 174.853 174.700 0.291 0.000 1.008 40 T CA -0.045 62.222 62.100 0.279 0.000 1.067 40 T CB 1.567 70.557 68.868 0.203 0.000 0.996 40 T HN 0.983 nan 8.240 nan 0.000 0.513 41 W N 1.707 123.063 121.300 0.093 0.000 2.904 41 W HA 0.308 4.968 4.660 0.000 0.000 0.265 41 W C 0.408 176.954 176.519 0.046 0.000 1.138 41 W CA -0.026 57.355 57.345 0.061 0.000 1.455 41 W CB 0.606 30.101 29.460 0.058 0.000 0.924 41 W HN 1.022 nan 8.180 nan 0.000 0.619 42 E N -0.566 119.686 120.200 0.087 0.000 2.456 42 E HA 0.310 4.660 4.350 0.000 0.000 0.278 42 E C -1.096 175.511 176.600 0.011 0.000 1.034 42 E CA -1.034 55.327 56.400 -0.065 0.000 0.846 42 E CB 1.013 30.688 29.700 -0.042 0.000 1.460 42 E HN -0.226 nan 8.360 nan 0.000 0.463 43 K N -0.103 120.286 120.400 -0.018 0.000 2.412 43 K HA 0.367 4.687 4.320 0.000 0.000 0.281 43 K C 0.558 177.168 176.600 0.016 0.000 1.027 43 K CA 1.113 57.401 56.287 0.001 0.000 0.989 43 K CB 0.770 33.264 32.500 -0.011 0.000 0.935 43 K HN 0.846 nan 8.250 nan 0.000 0.475 44 G N 2.765 111.573 108.800 0.013 0.000 2.307 44 G HA2 -0.220 3.740 3.960 0.000 0.000 0.210 44 G HA3 -0.220 3.740 3.960 0.000 0.000 0.210 44 G C 0.610 175.494 174.900 -0.026 0.000 1.005 44 G CA 0.027 45.127 45.100 -0.001 0.000 0.634 44 G HN 0.652 nan 8.290 nan 0.000 0.496 45 D N 1.384 121.785 120.400 0.000 0.000 2.097 45 D HA 0.082 4.722 4.640 0.000 0.000 0.197 45 D C 2.777 179.030 176.300 -0.078 0.000 0.984 45 D CA 1.761 55.728 54.000 -0.055 0.000 0.826 45 D CB -0.701 40.172 40.800 0.123 0.000 0.973 45 D HN 0.674 nan 8.370 nan 0.000 0.460 46 A N 1.129 123.983 122.820 0.057 0.000 1.903 46 A HA -0.327 3.993 4.320 0.000 0.000 0.219 46 A C 2.195 179.797 177.584 0.029 0.000 1.191 46 A CA 2.528 54.623 52.037 0.096 0.000 0.638 46 A CB -0.874 18.170 19.000 0.074 0.000 0.823 46 A HN 0.206 nan 8.150 nan 0.000 0.451 47 Q N -0.194 119.594 119.800 -0.019 0.000 2.061 47 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 47 Q C 2.186 178.138 176.000 -0.080 0.000 0.984 47 Q CA 2.366 58.148 55.803 -0.035 0.000 0.846 47 Q CB -0.383 28.334 28.738 -0.035 0.000 0.902 47 Q HN 0.656 nan 8.270 nan 0.000 0.421 48 R N -1.313 119.077 120.500 -0.184 0.000 2.083 48 R HA -0.185 4.155 4.340 0.000 0.000 0.237 48 R C 1.995 178.134 176.300 -0.269 0.000 1.137 48 R CA 1.913 57.839 56.100 -0.289 0.000 0.951 48 R CB -0.373 29.636 30.300 -0.486 0.000 0.851 48 R HN 0.483 nan 8.270 nan 0.000 0.434 49 Y N -1.106 119.202 120.300 0.013 0.000 2.516 49 Y HA -0.069 4.481 4.550 0.000 0.000 0.291 49 Y C 2.122 178.020 175.900 -0.003 0.000 1.131 49 Y CA 0.068 58.171 58.100 0.006 0.000 1.281 49 Y CB 0.337 38.807 38.460 0.018 0.000 1.013 49 Y HN -0.082 nan 8.280 nan 0.000 0.554 50 V N -0.071 119.904 119.914 0.101 0.000 2.548 50 V HA -0.222 3.898 4.120 0.000 0.000 0.249 50 V C 1.572 177.685 176.094 0.032 0.000 1.055 50 V CA 1.706 64.044 62.300 0.062 0.000 1.065 50 V CB -0.327 31.519 31.823 0.039 0.000 0.681 50 V HN 0.396 nan 8.190 nan 0.000 0.462 51 D N -0.168 120.239 120.400 0.012 0.000 2.117 51 D HA -0.192 4.448 4.640 0.000 0.000 0.198 51 D C 2.122 178.425 176.300 0.005 0.000 0.982 51 D CA 1.490 55.489 54.000 -0.002 0.000 0.828 51 D CB -0.065 40.722 40.800 -0.022 0.000 0.967 51 D HN 0.591 nan 8.370 nan 0.000 0.464 52 E N 0.812 121.027 120.200 0.024 0.000 2.077 52 E HA -0.154 4.196 4.350 0.000 0.000 0.193 52 E C 2.015 178.609 176.600 -0.011 0.000 0.989 52 E CA 1.011 57.424 56.400 0.023 0.000 0.800 52 E CB 0.017 29.767 29.700 0.083 0.000 0.746 52 E HN 0.131 nan 8.360 nan 0.000 0.452 53 A N 1.439 124.263 122.820 0.007 0.000 1.892 53 A HA -0.250 4.070 4.320 0.000 0.000 0.218 53 A C 2.193 179.764 177.584 -0.022 0.000 1.188 53 A CA 1.839 53.864 52.037 -0.020 0.000 0.631 53 A CB -0.573 18.439 19.000 0.019 0.000 0.822 53 A HN 0.234 nan 8.150 nan 0.000 0.447 54 R N -0.922 119.575 120.500 -0.006 0.000 2.070 54 R HA -0.084 4.256 4.340 0.000 0.000 0.233 54 R C 2.506 178.799 176.300 -0.011 0.000 1.137 54 R CA 1.504 57.601 56.100 -0.005 0.000 0.945 54 R CB -0.355 29.944 30.300 -0.001 0.000 0.845 54 R HN 0.486 nan 8.270 nan 0.000 0.430 55 R N 0.689 121.180 120.500 -0.015 0.000 2.117 55 R HA -0.129 4.211 4.340 0.000 0.000 0.243 55 R C 2.230 178.515 176.300 -0.025 0.000 1.143 55 R CA 1.243 57.334 56.100 -0.016 0.000 0.968 55 R CB -0.460 29.831 30.300 -0.014 0.000 0.863 55 R HN 0.258 nan 8.270 nan 0.000 0.444 56 L N -0.188 121.003 121.223 -0.053 0.000 2.465 56 L HA 0.036 4.376 4.340 0.000 0.000 0.224 56 L C 1.233 178.087 176.870 -0.027 0.000 1.145 56 L CA 0.651 55.446 54.840 -0.075 0.000 0.834 56 L CB -0.296 41.628 42.059 -0.224 0.000 0.944 56 L HN 0.469 nan 8.230 nan 0.000 0.451 57 G N 0.776 109.567 108.800 -0.014 0.000 2.198 57 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 57 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 57 G C 0.418 175.330 174.900 0.020 0.000 1.025 57 G CA 0.346 45.450 45.100 0.006 0.000 0.769 57 G HN 0.302 nan 8.290 nan 0.000 0.507 58 V N -3.143 116.782 119.914 0.018 0.000 3.096 58 V HA 0.530 4.650 4.120 0.000 0.000 0.306 58 V C 1.184 177.301 176.094 0.038 0.000 1.088 58 V CA 0.740 63.067 62.300 0.046 0.000 1.129 58 V CB 1.247 33.104 31.823 0.057 0.000 1.014 58 V HN 0.327 nan 8.190 nan 0.000 0.486 59 E N 0.723 120.950 120.200 0.046 0.000 2.452 59 E HA 0.171 4.521 4.350 0.000 0.000 0.197 59 E C -0.084 176.535 176.600 0.033 0.000 1.022 59 E CA 0.492 56.912 56.400 0.034 0.000 0.890 59 E CB 0.616 30.334 29.700 0.030 0.000 0.918 59 E HN 0.903 nan 8.360 nan 0.000 0.496 60 T N 0.473 115.054 114.554 0.044 0.000 2.971 60 T HA 0.309 4.659 4.350 0.000 0.000 0.304 60 T C -0.840 173.891 174.700 0.051 0.000 1.038 60 T CA -0.524 61.602 62.100 0.044 0.000 1.007 60 T CB 2.525 71.419 68.868 0.044 0.000 1.055 60 T HN -0.257 nan 8.240 nan 0.000 0.451 61 V N 4.440 124.381 119.914 0.046 0.000 2.313 61 V HA 0.449 4.569 4.120 0.000 0.000 0.278 61 V C -0.177 175.948 176.094 0.052 0.000 1.017 61 V CA -0.706 61.625 62.300 0.051 0.000 0.823 61 V CB 0.827 32.678 31.823 0.047 0.000 1.010 61 V HN 0.774 nan 8.190 nan 0.000 0.443 62 I N 4.366 124.969 120.570 0.056 0.000 2.342 62 I HA 0.528 4.698 4.170 0.000 0.000 0.291 62 I C 0.738 176.888 176.117 0.055 0.000 1.010 62 I CA -0.192 61.141 61.300 0.055 0.000 1.308 62 I CB 1.464 39.497 38.000 0.055 0.000 1.400 62 I HN 0.620 nan 8.210 nan 0.000 0.488 63 A N 5.254 128.108 122.820 0.056 0.000 2.269 63 A HA 0.617 4.938 4.320 0.000 0.000 0.302 63 A C 0.430 178.047 177.584 0.055 0.000 1.266 63 A CA -0.383 51.687 52.037 0.056 0.000 0.894 63 A CB 0.178 19.210 19.000 0.053 0.000 1.147 63 A HN 0.882 nan 8.150 nan 0.000 0.537 64 G N 1.617 110.447 108.800 0.050 0.000 2.547 64 G HA2 0.631 4.592 3.960 0.000 0.000 0.327 64 G HA3 0.631 4.592 3.960 0.000 0.000 0.327 64 G C 0.216 175.142 174.900 0.043 0.000 1.118 64 G CA 0.265 45.392 45.100 0.045 0.000 1.022 64 G HN 1.676 nan 8.290 nan 0.000 0.464 65 G N 0.614 109.441 108.800 0.045 0.000 2.368 65 G HA2 0.564 4.524 3.960 0.000 0.000 0.269 65 G HA3 0.564 4.524 3.960 0.000 0.000 0.269 65 G C 0.201 175.128 174.900 0.044 0.000 1.291 65 G CA 0.118 45.242 45.100 0.040 0.000 0.903 65 G HN 1.038 nan 8.290 nan 0.000 0.483 66 G N -1.187 107.635 108.800 0.038 0.000 2.535 66 G HA2 0.446 4.406 3.960 0.000 0.000 0.282 66 G HA3 0.446 4.406 3.960 0.000 0.000 0.282 66 G C 0.512 175.440 174.900 0.047 0.000 1.350 66 G CA 0.735 45.860 45.100 0.042 0.000 1.039 66 G HN 0.452 nan 8.290 nan 0.000 0.509 67 D N -0.209 120.221 120.400 0.050 0.000 2.182 67 D HA -0.117 4.523 4.640 0.000 0.000 0.201 67 D C 2.440 178.749 176.300 0.015 0.000 0.986 67 D CA 1.451 55.477 54.000 0.044 0.000 0.847 67 D CB -0.332 40.500 40.800 0.053 0.000 0.942 67 D HN 0.421 nan 8.370 nan 0.000 0.467 68 G N 0.305 109.113 108.800 0.013 0.000 2.402 68 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 68 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 68 G C 1.738 176.643 174.900 0.009 0.000 1.162 68 G CA 1.131 46.235 45.100 0.006 0.000 0.777 68 G HN 0.211 nan 8.290 nan 0.000 0.539 69 T N 1.110 115.675 114.554 0.018 0.000 2.857 69 T HA 0.048 4.398 4.350 0.000 0.000 0.266 69 T C 2.385 177.098 174.700 0.022 0.000 1.048 69 T CA 0.551 62.667 62.100 0.027 0.000 1.139 69 T CB -0.087 68.803 68.868 0.037 0.000 0.874 69 T HN 0.221 nan 8.240 nan 0.000 0.455 70 I N 1.624 122.203 120.570 0.016 0.000 2.226 70 I HA -0.185 3.986 4.170 0.000 0.000 0.245 70 I C 2.722 178.813 176.117 -0.043 0.000 1.100 70 I CA 0.960 62.257 61.300 -0.005 0.000 1.374 70 I CB -0.358 37.635 38.000 -0.012 0.000 1.057 70 I HN 0.271 nan 8.210 nan 0.000 0.413 71 N N 0.898 119.572 118.700 -0.044 0.000 2.120 71 N HA -0.236 4.504 4.740 0.000 0.000 0.188 71 N C 1.837 177.337 175.510 -0.016 0.000 1.024 71 N CA 1.544 54.570 53.050 -0.041 0.000 0.852 71 N CB 0.018 38.498 38.487 -0.011 0.000 1.003 71 N HN 0.395 nan 8.380 nan 0.000 0.424 72 E N -0.069 120.131 120.200 0.000 0.000 2.077 72 E HA -0.106 4.244 4.350 0.000 0.000 0.193 72 E C 2.015 178.622 176.600 0.011 0.000 0.989 72 E CA 0.753 57.159 56.400 0.009 0.000 0.800 72 E CB 0.256 29.968 29.700 0.019 0.000 0.746 72 E HN 0.119 nan 8.360 nan 0.000 0.452 73 V N 0.145 120.068 119.914 0.015 0.000 2.270 73 V HA -0.235 3.885 4.120 0.000 0.000 0.245 73 V C 2.333 178.429 176.094 0.003 0.000 1.043 73 V CA 1.801 64.114 62.300 0.021 0.000 1.014 73 V CB -0.527 31.316 31.823 0.033 0.000 0.645 73 V HN 0.220 nan 8.190 nan 0.000 0.447 74 S N -0.281 115.409 115.700 -0.016 0.000 2.365 74 S HA -0.264 4.206 4.470 0.000 0.000 0.225 74 S C 2.098 176.679 174.600 -0.031 0.000 1.039 74 S CA 2.229 60.409 58.200 -0.034 0.000 1.033 74 S CB -0.502 62.651 63.200 -0.079 0.000 0.887 74 S HN 0.704 nan 8.310 nan 0.000 0.447 75 T N 2.129 116.667 114.554 -0.027 0.000 2.635 75 T HA -0.154 4.196 4.350 0.000 0.000 0.267 75 T C 2.038 176.730 174.700 -0.013 0.000 1.040 75 T CA 1.468 63.556 62.100 -0.021 0.000 1.156 75 T CB -0.566 68.298 68.868 -0.008 0.000 0.863 75 T HN 0.493 nan 8.240 nan 0.000 0.430 76 A N 0.584 123.401 122.820 -0.005 0.000 2.019 76 A HA 0.039 4.359 4.320 0.000 0.000 0.219 76 A C 2.110 179.692 177.584 -0.002 0.000 1.164 76 A CA 0.982 53.018 52.037 -0.002 0.000 0.644 76 A CB -0.574 18.428 19.000 0.004 0.000 0.805 76 A HN 0.358 nan 8.150 nan 0.000 0.449 77 L N -0.139 121.082 121.223 -0.003 0.000 2.313 77 L HA 0.010 4.350 4.340 0.000 0.000 0.214 77 L C 2.130 178.995 176.870 -0.008 0.000 1.119 77 L CA 1.374 56.213 54.840 -0.002 0.000 0.809 77 L CB -0.381 41.678 42.059 0.000 0.000 0.933 77 L HN 0.667 nan 8.230 nan 0.000 0.449 78 I N -4.244 116.317 120.570 -0.015 0.000 3.728 78 I HA 0.073 4.243 4.170 0.000 0.000 0.307 78 I C 0.478 176.587 176.117 -0.015 0.000 1.276 78 I CA -0.238 61.051 61.300 -0.018 0.000 1.285 78 I CB -0.328 37.654 38.000 -0.030 0.000 1.038 78 I HN -0.035 nan 8.210 nan 0.000 0.445 79 Q N 2.789 122.582 119.800 -0.012 0.000 2.269 79 Q HA 0.097 4.437 4.340 0.000 0.000 0.300 79 Q C 0.110 176.105 176.000 -0.009 0.000 1.070 79 Q CA 0.387 56.185 55.803 -0.010 0.000 0.957 79 Q CB 1.072 29.805 28.738 -0.008 0.000 1.131 79 Q HN 0.347 nan 8.270 nan 0.000 0.377 80 I N 4.715 125.279 120.570 -0.009 0.000 2.664 80 I HA -0.054 4.116 4.170 0.000 0.000 0.284 80 I C 0.992 177.105 176.117 -0.007 0.000 1.154 80 I CA 0.884 62.179 61.300 -0.008 0.000 1.402 80 I CB -0.466 37.529 38.000 -0.008 0.000 1.395 80 I HN 0.390 nan 8.210 nan 0.000 0.545 81 R N 4.375 124.871 120.500 -0.006 0.000 3.080 81 R HA 0.492 4.832 4.340 0.000 0.000 0.248 81 R C -1.098 175.199 176.300 -0.004 0.000 1.324 81 R CA -0.941 55.156 56.100 -0.005 0.000 1.036 81 R CB 0.629 30.927 30.300 -0.005 0.000 1.360 81 R HN 0.338 nan 8.270 nan 0.000 0.479 82 D N -0.113 120.285 120.400 -0.004 0.000 2.193 82 D HA 0.566 5.206 4.640 0.000 0.000 0.244 82 D C 0.500 176.799 176.300 -0.002 0.000 1.064 82 D CA 0.370 54.368 54.000 -0.003 0.000 0.845 82 D CB 1.359 42.157 40.800 -0.003 0.000 1.148 82 D HN 0.712 nan 8.370 nan 0.000 0.464 83 G N 0.006 108.805 108.800 -0.001 0.000 2.707 83 G HA2 -0.100 3.860 3.960 0.000 0.000 0.686 83 G HA3 -0.100 3.860 3.960 0.000 0.000 0.686 83 G C -0.698 174.202 174.900 0.000 0.000 1.315 83 G CA -0.912 44.188 45.100 0.000 0.000 0.832 83 G HN 0.463 nan 8.290 nan 0.000 0.573 84 V N 1.574 121.489 119.914 0.002 0.000 2.455 84 V HA 0.534 4.654 4.120 0.000 0.000 0.273 84 V C 1.396 177.493 176.094 0.004 0.000 1.045 84 V CA 0.354 62.656 62.300 0.002 0.000 0.976 84 V CB 0.619 32.444 31.823 0.004 0.000 0.993 84 V HN 1.947 nan 8.190 nan 0.000 0.475 85 A N 8.096 130.918 122.820 0.003 0.000 2.445 85 A HA 0.532 4.852 4.320 0.000 0.000 0.242 85 A C -2.062 175.527 177.584 0.008 0.000 1.075 85 A CA -0.861 51.179 52.037 0.005 0.000 0.777 85 A CB -0.292 18.710 19.000 0.002 0.000 1.013 85 A HN 0.716 nan 8.150 nan 0.000 0.493 86 P HA 0.384 nan 4.420 nan 0.000 0.272 86 P C -0.185 177.125 177.300 0.017 0.000 1.240 86 P CA 0.021 63.131 63.100 0.016 0.000 0.791 86 P CB 0.651 32.364 31.700 0.021 0.000 0.978 87 A N 1.477 124.308 122.820 0.019 0.000 2.287 87 A HA 0.458 4.778 4.320 0.000 0.000 0.273 87 A C -0.473 177.127 177.584 0.027 0.000 1.091 87 A CA -0.283 51.766 52.037 0.020 0.000 0.817 87 A CB -0.226 18.784 19.000 0.017 0.000 1.069 87 A HN 0.580 nan 8.150 nan 0.000 0.492 88 L N 1.082 122.324 121.223 0.031 0.000 2.307 88 L HA 0.710 5.050 4.340 0.000 0.000 0.282 88 L C 0.354 177.254 176.870 0.050 0.000 1.051 88 L CA 0.355 55.220 54.840 0.040 0.000 0.804 88 L CB 1.273 43.357 42.059 0.041 0.000 1.197 88 L HN 0.713 nan 8.230 nan 0.000 0.431 89 G N 5.364 114.196 108.800 0.053 0.000 2.482 89 G HA2 0.636 4.596 3.960 0.000 0.000 0.317 89 G HA3 0.636 4.596 3.960 0.000 0.000 0.317 89 G C -1.596 173.344 174.900 0.067 0.000 1.241 89 G CA -0.704 44.429 45.100 0.055 0.000 0.967 89 G HN 0.638 nan 8.290 nan 0.000 0.482 90 L N 1.368 122.633 121.223 0.071 0.000 2.333 90 L HA 0.535 4.875 4.340 0.000 0.000 0.280 90 L C -0.895 176.012 176.870 0.062 0.000 1.004 90 L CA -0.907 53.982 54.840 0.082 0.000 0.820 90 L CB 2.121 44.247 42.059 0.113 0.000 1.247 90 L HN 0.317 nan 8.230 nan 0.000 0.416 91 L N 6.586 127.846 121.223 0.061 0.000 2.454 91 L HA 0.495 4.835 4.340 0.000 0.000 0.258 91 L C -2.376 174.523 176.870 0.049 0.000 1.025 91 L CA -1.708 53.161 54.840 0.049 0.000 0.901 91 L CB 1.299 43.385 42.059 0.045 0.000 1.210 91 L HN 0.236 nan 8.230 nan 0.000 0.457 92 P HA 0.079 nan 4.420 nan 0.000 0.264 92 P C 0.003 177.324 177.300 0.035 0.000 1.229 92 P CA 0.324 63.451 63.100 0.045 0.000 0.780 92 P CB 0.788 32.511 31.700 0.038 0.000 0.808 93 L N 2.047 123.292 121.223 0.036 0.000 3.227 93 L HA 0.264 4.604 4.340 0.000 0.000 0.287 93 L C 1.517 178.403 176.870 0.027 0.000 1.161 93 L CA -0.047 54.811 54.840 0.029 0.000 1.048 93 L CB 0.210 42.287 42.059 0.030 0.000 1.541 93 L HN 0.361 nan 8.230 nan 0.000 0.590 94 G N 0.003 108.821 108.800 0.030 0.000 2.611 94 G HA2 0.242 4.202 3.960 0.000 0.000 0.273 94 G HA3 0.242 4.202 3.960 0.000 0.000 0.273 94 G C 0.789 175.703 174.900 0.023 0.000 1.305 94 G CA 0.341 45.456 45.100 0.025 0.000 1.010 94 G HN -0.023 nan 8.290 nan 0.000 0.509 95 T N 0.384 114.949 114.554 0.019 0.000 2.894 95 T HA 0.205 4.555 4.350 0.000 0.000 0.258 95 T C 1.397 176.109 174.700 0.019 0.000 1.043 95 T CA 1.035 63.145 62.100 0.017 0.000 1.141 95 T CB -0.063 68.815 68.868 0.016 0.000 0.873 95 T HN 0.714 nan 8.240 nan 0.000 0.449 96 A N 2.594 125.427 122.820 0.022 0.000 2.310 96 A HA 0.454 4.774 4.320 0.000 0.000 0.300 96 A C 0.310 177.918 177.584 0.039 0.000 1.269 96 A CA -0.572 51.481 52.037 0.026 0.000 0.909 96 A CB -0.051 18.963 19.000 0.023 0.000 1.144 96 A HN 0.303 nan 8.150 nan 0.000 0.540 97 N N 2.337 121.061 118.700 0.041 0.000 2.497 97 N HA 0.026 4.766 4.740 0.000 0.000 0.284 97 N C -0.251 175.296 175.510 0.061 0.000 1.459 97 N CA -0.252 52.831 53.050 0.055 0.000 0.899 97 N CB 0.758 39.268 38.487 0.038 0.000 1.316 97 N HN 0.645 nan 8.380 nan 0.000 0.500 98 D N 0.662 121.105 120.400 0.071 0.000 2.103 98 D HA -0.187 4.453 4.640 0.000 0.000 0.190 98 D C 1.502 177.862 176.300 0.100 0.000 0.997 98 D CA 1.241 55.284 54.000 0.071 0.000 0.833 98 D CB -0.005 40.840 40.800 0.076 0.000 0.961 98 D HN 0.204 nan 8.370 nan 0.000 0.447 99 F N 1.826 121.785 119.950 0.016 0.000 2.046 99 F HA -0.219 4.308 4.527 0.000 0.000 0.297 99 F C 2.390 178.199 175.800 0.016 0.000 1.123 99 F CA 1.775 59.788 58.000 0.021 0.000 1.199 99 F CB -0.594 38.424 39.000 0.031 0.000 0.972 99 F HN -0.071 nan 8.300 nan 0.000 0.474 100 A N -0.597 122.278 122.820 0.091 0.000 1.892 100 A HA -0.246 4.074 4.320 0.000 0.000 0.218 100 A C 2.207 179.737 177.584 -0.090 0.000 1.188 100 A CA 2.623 54.653 52.037 -0.012 0.000 0.631 100 A CB -1.507 17.532 19.000 0.065 0.000 0.822 100 A HN 0.483 nan 8.150 nan 0.000 0.447 101 T N 0.516 115.040 114.554 -0.050 0.000 2.674 101 T HA -0.168 4.182 4.350 0.000 0.000 0.265 101 T C 2.366 177.007 174.700 -0.098 0.000 1.039 101 T CA 2.265 64.331 62.100 -0.056 0.000 1.150 101 T CB -0.605 68.247 68.868 -0.028 0.000 0.864 101 T HN 0.839 nan 8.240 nan 0.000 0.427 102 S N 2.164 117.790 115.700 -0.122 0.000 2.400 102 S HA -0.057 4.413 4.470 0.000 0.000 0.232 102 S C 2.253 176.728 174.600 -0.209 0.000 1.025 102 S CA 1.052 59.166 58.200 -0.144 0.000 0.993 102 S CB -0.581 62.541 63.200 -0.130 0.000 0.808 102 S HN 0.513 nan 8.310 nan 0.000 0.478 103 A N 0.889 123.513 122.820 -0.326 0.000 2.206 103 A HA 0.516 4.836 4.320 0.000 0.000 0.211 103 A C 1.743 179.224 177.584 -0.172 0.000 1.158 103 A CA 0.640 52.485 52.037 -0.319 0.000 0.761 103 A CB -1.234 17.469 19.000 -0.493 0.000 0.801 103 A HN 1.663 nan 8.150 nan 0.000 0.473 104 G N -0.651 108.071 108.800 -0.129 0.000 2.182 104 G HA2 -0.213 3.747 3.960 0.000 0.000 0.248 104 G HA3 -0.213 3.747 3.960 0.000 0.000 0.248 104 G C -0.001 174.863 174.900 -0.060 0.000 1.042 104 G CA 0.232 45.285 45.100 -0.079 0.000 0.775 104 G HN 0.458 nan 8.290 nan 0.000 0.501 105 I N 1.140 121.674 120.570 -0.059 0.000 2.441 105 I HA 0.207 4.377 4.170 0.000 0.000 0.287 105 I C -1.249 174.858 176.117 -0.017 0.000 1.049 105 I CA -2.061 59.220 61.300 -0.032 0.000 1.381 105 I CB 0.882 38.871 38.000 -0.019 0.000 1.409 105 I HN -0.056 nan 8.210 nan 0.000 0.523 106 P HA -0.108 nan 4.420 nan 0.000 0.265 106 P C 0.241 177.542 177.300 0.002 0.000 1.167 106 P CA 0.442 63.540 63.100 -0.003 0.000 0.760 106 P CB 0.506 32.207 31.700 0.003 0.000 0.783 107 E N 1.938 122.139 120.200 0.001 0.000 2.051 107 E HA -0.029 4.321 4.350 0.000 0.000 0.189 107 E C 0.685 177.290 176.600 0.008 0.000 0.979 107 E CA 0.468 56.870 56.400 0.004 0.000 0.803 107 E CB -0.151 29.550 29.700 0.001 0.000 0.761 107 E HN 0.564 nan 8.360 nan 0.000 0.451 108 A N 2.073 124.897 122.820 0.008 0.000 2.553 108 A HA -0.078 4.242 4.320 0.000 0.000 0.258 108 A C 1.101 178.695 177.584 0.015 0.000 1.069 108 A CA 0.032 52.076 52.037 0.011 0.000 0.767 108 A CB -0.061 18.946 19.000 0.011 0.000 0.997 108 A HN 0.212 nan 8.150 nan 0.000 0.512 109 L N 2.728 123.961 121.223 0.016 0.000 1.997 109 L HA -0.243 4.097 4.340 0.000 0.000 0.216 109 L C 2.522 179.406 176.870 0.024 0.000 1.074 109 L CA 2.922 57.773 54.840 0.020 0.000 0.763 109 L CB -0.539 41.531 42.059 0.018 0.000 0.890 109 L HN 0.922 nan 8.230 nan 0.000 0.434 110 D N -1.045 119.369 120.400 0.023 0.000 2.182 110 D HA -0.302 4.338 4.640 0.000 0.000 0.201 110 D C 1.988 178.311 176.300 0.038 0.000 0.986 110 D CA 1.582 55.599 54.000 0.029 0.000 0.847 110 D CB -0.308 40.505 40.800 0.023 0.000 0.942 110 D HN 0.419 nan 8.370 nan 0.000 0.467 111 K N 0.164 120.582 120.400 0.030 0.000 2.296 111 K HA 0.108 4.428 4.320 0.000 0.000 0.200 111 K C 2.115 178.732 176.600 0.029 0.000 1.048 111 K CA 0.739 57.044 56.287 0.030 0.000 0.966 111 K CB 0.079 32.591 32.500 0.020 0.000 0.754 111 K HN 0.172 nan 8.250 nan 0.000 0.466 112 A N 0.618 123.455 122.820 0.028 0.000 1.975 112 A HA 0.002 4.322 4.320 0.000 0.000 0.215 112 A C 1.896 179.503 177.584 0.038 0.000 1.170 112 A CA 0.524 52.578 52.037 0.027 0.000 0.656 112 A CB -0.272 18.743 19.000 0.025 0.000 0.821 112 A HN 0.229 nan 8.150 nan 0.000 0.449 113 L N -0.583 120.668 121.223 0.048 0.000 2.046 113 L HA -0.189 4.151 4.340 0.000 0.000 0.208 113 L C 2.619 179.540 176.870 0.085 0.000 1.077 113 L CA 1.900 56.778 54.840 0.064 0.000 0.747 113 L CB -0.275 41.823 42.059 0.066 0.000 0.896 113 L HN 0.468 nan 8.230 nan 0.000 0.432 114 K N -0.051 120.404 120.400 0.091 0.000 2.026 114 K HA -0.254 4.066 4.320 0.000 0.000 0.208 114 K C 2.100 178.712 176.600 0.019 0.000 1.048 114 K CA 1.468 57.818 56.287 0.105 0.000 0.929 114 K CB -0.136 32.426 32.500 0.104 0.000 0.713 114 K HN 0.074 nan 8.250 nan 0.000 0.439 115 L N 0.963 122.193 121.223 0.012 0.000 2.012 115 L HA -0.105 4.235 4.340 0.000 0.000 0.210 115 L C 2.150 179.015 176.870 -0.009 0.000 1.073 115 L CA 2.206 57.039 54.840 -0.010 0.000 0.748 115 L CB -0.833 41.224 42.059 -0.002 0.000 0.891 115 L HN 0.232 nan 8.230 nan 0.000 0.431 116 A N -0.992 121.838 122.820 0.016 0.000 2.070 116 A HA -0.112 4.208 4.320 0.000 0.000 0.220 116 A C 2.228 179.825 177.584 0.022 0.000 1.159 116 A CA 2.067 54.119 52.037 0.026 0.000 0.656 116 A CB -0.659 18.366 19.000 0.043 0.000 0.800 116 A HN 0.565 nan 8.150 nan 0.000 0.453 117 I N -2.138 118.444 120.570 0.019 0.000 3.039 117 I HA 0.062 4.232 4.170 0.000 0.000 0.270 117 I C 2.550 178.605 176.117 -0.103 0.000 1.150 117 I CA 0.840 62.152 61.300 0.020 0.000 1.448 117 I CB 0.103 38.188 38.000 0.143 0.000 1.197 117 I HN 0.271 nan 8.210 nan 0.000 0.450 118 A N 0.628 123.321 122.820 -0.211 0.000 2.014 118 A HA 0.341 4.661 4.320 0.000 0.000 0.210 118 A C 1.589 179.057 177.584 -0.194 0.000 1.188 118 A CA 0.530 52.352 52.037 -0.357 0.000 0.731 118 A CB -0.872 17.759 19.000 -0.615 0.000 0.858 118 A HN 0.313 nan 8.150 nan 0.000 0.464 119 G N 0.619 109.348 108.800 -0.118 0.000 2.760 119 G HA2 0.192 4.152 3.960 0.000 0.000 0.236 119 G HA3 0.192 4.152 3.960 0.000 0.000 0.236 119 G C -0.200 174.664 174.900 -0.060 0.000 1.243 119 G CA -0.350 44.705 45.100 -0.074 0.000 0.850 119 G HN 0.434 nan 8.290 nan 0.000 0.595 120 N N -0.196 118.478 118.700 -0.044 0.000 2.513 120 N HA 0.458 5.198 4.740 0.000 0.000 0.274 120 N C 0.437 175.937 175.510 -0.017 0.000 1.189 120 N CA 0.049 53.080 53.050 -0.032 0.000 0.975 120 N CB 1.721 40.191 38.487 -0.027 0.000 1.157 120 N HN 0.678 nan 8.380 nan 0.000 0.465 124 I N -1.770 118.814 120.570 0.024 0.000 3.042 124 I HA 0.636 4.806 4.170 0.000 0.000 0.310 124 I C -0.564 175.560 176.117 0.011 0.000 1.117 124 I CA -1.008 60.312 61.300 0.033 0.000 1.003 124 I CB 1.963 40.008 38.000 0.076 0.000 1.228 124 I HN 0.210 nan 8.210 nan 0.000 0.443 130 N N 2.849 121.632 118.700 0.138 0.000 2.693 130 N HA -0.199 4.541 4.740 0.000 0.000 0.249 130 N C 0.536 176.101 175.510 0.092 0.000 1.119 130 N CA 1.513 54.634 53.050 0.118 0.000 0.717 130 N CB -0.698 37.821 38.487 0.054 0.000 1.071 130 N HN 1.037 nan 8.380 nan 0.000 0.555 131 D N -2.837 117.625 120.400 0.103 0.000 3.006 131 D HA -0.268 4.372 4.640 0.000 0.000 0.208 131 D C 1.266 177.592 176.300 0.042 0.000 1.116 131 D CA 2.091 56.132 54.000 0.069 0.000 0.998 131 D CB -1.022 39.814 40.800 0.059 0.000 1.124 131 D HN 0.860 nan 8.370 nan 0.000 0.413 132 K N -0.633 119.794 120.400 0.046 0.000 2.273 132 K HA 0.148 4.468 4.320 0.000 0.000 0.206 132 K C 1.125 177.748 176.600 0.039 0.000 1.072 132 K CA 0.797 57.106 56.287 0.036 0.000 0.953 132 K CB 0.136 32.657 32.500 0.036 0.000 1.043 132 K HN 0.233 nan 8.250 nan 0.000 0.477 133 T N -1.274 113.315 114.554 0.058 0.000 2.923 133 T HA 0.640 4.990 4.350 0.000 0.000 0.281 133 T C -0.043 174.697 174.700 0.068 0.000 0.995 133 T CA -0.879 61.261 62.100 0.066 0.000 0.985 133 T CB 1.494 70.416 68.868 0.091 0.000 1.114 133 T HN 0.303 nan 8.240 nan 0.000 0.548 134 C N 0.473 119.818 119.300 0.075 0.000 3.285 134 C HA 0.972 5.432 4.460 0.000 0.000 0.320 134 C C -1.453 173.637 174.990 0.167 0.000 1.411 134 C CA -0.950 58.094 59.018 0.043 0.000 1.429 134 C CB 1.186 28.904 27.740 -0.036 0.000 1.812 134 C HN 1.103 nan 8.230 nan 0.000 0.454 135 F N -0.861 119.053 119.950 -0.059 0.000 2.690 135 F HA 0.627 5.154 4.527 0.000 0.000 0.311 135 F C -0.515 175.219 175.800 -0.111 0.000 1.111 135 F CA -1.000 56.952 58.000 -0.080 0.000 1.003 135 F CB 0.088 39.053 39.000 -0.058 0.000 1.283 135 F HN 0.333 nan 8.300 nan 0.000 0.442 136 I N -0.080 120.474 120.570 -0.028 0.000 3.526 136 I HA 0.316 4.486 4.170 0.000 0.000 0.294 136 I C 0.565 176.605 176.117 -0.129 0.000 1.229 136 I CA 0.181 61.339 61.300 -0.237 0.000 1.408 136 I CB -0.839 36.834 38.000 -0.545 0.000 1.127 136 I HN 0.637 nan 8.210 nan 0.000 0.439 140 T N -0.163 114.331 114.554 -0.100 0.000 2.886 140 T HA 0.856 5.206 4.350 0.000 0.000 0.292 140 T C 0.015 174.456 174.700 -0.432 0.000 1.012 140 T CA -0.107 61.891 62.100 -0.171 0.000 0.982 140 T CB 1.791 70.554 68.868 -0.174 0.000 1.018 140 T HN 1.985 nan 8.240 nan 0.000 0.451 141 G N 0.055 108.386 108.800 -0.783 0.000 2.563 141 G HA2 0.837 4.797 3.960 0.000 0.000 0.302 141 G HA3 0.837 4.797 3.960 0.000 0.000 0.302 141 G C -0.524 173.910 174.900 -0.777 0.000 1.301 141 G CA -0.635 43.700 45.100 -1.274 0.000 0.965 141 G HN 1.124 nan 8.290 nan 0.000 0.480 142 G N -1.040 107.324 108.800 -0.727 0.000 2.663 142 G HA2 0.608 4.568 3.960 0.000 0.000 0.299 142 G HA3 0.608 4.568 3.960 0.000 0.000 0.299 142 G C -1.858 172.666 174.900 -0.626 0.000 1.372 142 G CA -0.796 43.999 45.100 -0.508 0.000 0.781 142 G HN 0.449 nan 8.290 nan 0.000 0.491 143 F N 0.711 120.595 119.950 -0.110 0.000 2.426 143 F HA 0.691 5.218 4.527 0.000 0.000 0.348 143 F C 0.873 176.636 175.800 -0.061 0.000 1.124 143 F CA 0.501 58.464 58.000 -0.062 0.000 1.008 143 F CB 1.802 40.795 39.000 -0.012 0.000 1.139 143 F HN 1.193 nan 8.300 nan 0.000 0.452 162 V N 0.670 120.645 119.914 0.102 0.000 3.630 162 V HA 0.061 4.181 4.120 0.000 0.000 0.273 162 V C 2.554 178.726 176.094 0.132 0.000 1.248 162 V CA 1.591 63.957 62.300 0.110 0.000 1.170 162 V CB 0.117 31.979 31.823 0.064 0.000 0.899 162 V HN 0.741 nan 8.190 nan 0.000 0.457 163 S N 0.304 116.065 115.700 0.103 0.000 2.400 163 S HA -0.213 4.257 4.470 0.000 0.000 0.232 163 S C 1.883 176.419 174.600 -0.107 0.000 1.025 163 S CA 1.591 59.755 58.200 -0.059 0.000 0.993 163 S CB -0.369 62.664 63.200 -0.278 0.000 0.808 163 S HN 0.648 nan 8.310 nan 0.000 0.478 164 Y N 0.827 121.038 120.300 -0.148 0.000 2.241 164 Y HA -0.065 4.485 4.550 0.000 0.000 0.286 164 Y C 2.089 177.979 175.900 -0.017 0.000 1.166 164 Y CA 0.824 58.865 58.100 -0.098 0.000 1.203 164 Y CB -0.619 37.802 38.460 -0.064 0.000 0.977 164 Y HN 0.285 nan 8.280 nan 0.000 0.529 165 L N -0.330 120.993 121.223 0.166 0.000 2.131 165 L HA -0.077 4.263 4.340 0.000 0.000 0.206 165 L C 1.981 178.894 176.870 0.071 0.000 1.087 165 L CA 1.377 56.278 54.840 0.101 0.000 0.767 165 L CB -0.520 41.601 42.059 0.103 0.000 0.917 165 L HN 0.172 nan 8.230 nan 0.000 0.441 166 I N -1.521 119.111 120.570 0.103 0.000 2.286 166 I HA -0.269 3.901 4.170 0.000 0.000 0.245 166 I C 2.073 178.263 176.117 0.121 0.000 1.104 166 I CA 1.150 62.509 61.300 0.098 0.000 1.397 166 I CB -0.532 37.560 38.000 0.152 0.000 1.072 166 I HN 0.335 nan 8.210 nan 0.000 0.417 167 H N 0.038 119.074 119.070 -0.057 0.000 2.535 167 H HA 0.056 4.613 4.556 0.000 0.000 0.273 167 H C 2.296 177.592 175.328 -0.054 0.000 0.983 167 H CA 0.617 56.621 56.048 -0.074 0.000 1.238 167 H CB 0.170 29.865 29.762 -0.112 0.000 1.412 167 H HN 0.386 nan 8.280 nan 0.000 0.562 168 G N 0.899 109.759 108.800 0.101 0.000 2.494 168 G HA2 -0.040 3.920 3.960 0.000 0.000 0.216 168 G HA3 -0.040 3.920 3.960 0.000 0.000 0.216 168 G C 0.755 175.660 174.900 0.009 0.000 1.140 168 G CA -0.020 45.112 45.100 0.054 0.000 0.801 168 G HN 0.045 nan 8.290 nan 0.000 0.536 174 T N 0.891 115.437 114.554 -0.013 0.000 2.977 174 T HA 0.655 5.006 4.350 0.000 0.000 0.346 174 T C 0.399 175.097 174.700 -0.004 0.000 1.140 174 T CA -0.732 61.375 62.100 0.012 0.000 1.040 174 T CB 0.707 69.587 68.868 0.021 0.000 1.046 174 T HN 0.183 nan 8.240 nan 0.000 0.494 175 L N 2.723 123.942 121.223 -0.007 0.000 2.483 175 L HA 0.457 4.797 4.340 0.000 0.000 0.275 175 L C 0.561 177.452 176.870 0.035 0.000 1.220 175 L CA -0.087 54.758 54.840 0.007 0.000 0.833 175 L CB 0.407 42.460 42.059 -0.009 0.000 1.102 175 L HN 0.684 nan 8.230 nan 0.000 0.490 176 T N 1.735 116.332 114.554 0.073 0.000 3.032 176 T HA 0.316 4.666 4.350 0.000 0.000 0.312 176 T C -2.655 172.093 174.700 0.081 0.000 1.078 176 T CA -0.852 61.284 62.100 0.061 0.000 1.028 176 T CB 2.173 71.065 68.868 0.039 0.000 1.091 176 T HN 0.382 nan 8.240 nan 0.000 0.457 177 P HA 0.369 nan 4.420 nan 0.000 0.271 177 P C -0.959 176.235 177.300 -0.176 0.000 1.220 177 P CA 0.086 63.194 63.100 0.015 0.000 0.768 177 P CB 0.920 32.644 31.700 0.039 0.000 0.848 178 D N 1.468 121.564 120.400 -0.506 0.000 2.523 178 D HA 0.286 4.926 4.640 0.000 0.000 0.236 178 D C -0.568 175.345 176.300 -0.646 0.000 1.094 178 D CA -1.020 52.485 54.000 -0.824 0.000 0.942 178 D CB 2.277 42.105 40.800 -1.620 0.000 1.447 178 D HN 0.162 nan 8.370 nan 0.000 0.479 179 R N 0.296 120.536 120.500 -0.434 0.000 2.490 179 R HA 0.546 4.886 4.340 0.000 0.000 0.280 179 R C -0.678 175.576 176.300 -0.077 0.000 1.077 179 R CA -0.135 55.837 56.100 -0.213 0.000 1.065 179 R CB 0.086 30.269 30.300 -0.196 0.000 1.003 179 R HN 0.588 nan 8.270 nan 0.000 0.470 180 C N 0.939 120.283 119.300 0.072 0.000 3.241 180 C HA 0.496 4.956 4.460 0.000 0.000 0.348 180 C C -1.313 173.803 174.990 0.209 0.000 1.180 180 C CA -1.080 58.064 59.018 0.210 0.000 1.273 180 C CB 1.521 29.522 27.740 0.435 0.000 1.620 180 C HN 0.903 nan 8.230 nan 0.000 0.510 181 E N 1.324 121.683 120.200 0.265 0.000 2.191 181 E HA 0.776 5.126 4.350 0.000 0.000 0.274 181 E C -0.954 175.882 176.600 0.395 0.000 0.948 181 E CA -0.524 56.040 56.400 0.273 0.000 0.802 181 E CB 2.121 31.997 29.700 0.294 0.000 1.137 181 E HN 0.657 nan 8.360 nan 0.000 0.397 182 I N 2.377 123.213 120.570 0.443 0.000 2.478 182 I HA 0.401 4.571 4.170 0.000 0.000 0.287 182 I C -0.371 176.101 176.117 0.593 0.000 1.042 182 I CA -0.651 60.952 61.300 0.506 0.000 1.067 182 I CB 1.652 39.970 38.000 0.531 0.000 1.233 182 I HN 0.275 nan 8.210 nan 0.000 0.431 183 R N 3.568 124.398 120.500 0.550 0.000 2.740 183 R HA 0.866 5.206 4.340 0.000 0.000 0.282 183 R C -0.342 176.084 176.300 0.210 0.000 0.969 183 R CA -0.825 55.579 56.100 0.506 0.000 0.918 183 R CB 2.735 33.319 30.300 0.474 0.000 1.175 183 R HN 0.850 nan 8.270 nan 0.000 0.464 184 G N 0.309 109.050 108.800 -0.099 0.000 2.619 184 G HA2 0.105 4.065 3.960 0.000 0.000 0.305 184 G HA3 0.105 4.065 3.960 0.000 0.000 0.305 184 G C -1.527 172.951 174.900 -0.703 0.000 1.330 184 G CA -0.702 43.752 45.100 -1.077 0.000 0.789 184 G HN 0.518 nan 8.290 nan 0.000 0.487 185 E N 0.249 119.981 120.200 -0.779 0.000 2.328 185 E HA 0.106 4.456 4.350 0.000 0.000 0.265 185 E C 0.198 176.801 176.600 0.005 0.000 1.057 185 E CA 0.331 56.648 56.400 -0.138 0.000 0.916 185 E CB -0.434 29.227 29.700 -0.065 0.000 0.993 185 E HN 0.523 nan 8.360 nan 0.000 0.446 186 N N 2.960 121.722 118.700 0.104 0.000 2.740 186 N HA -0.261 4.479 4.740 0.000 0.000 0.248 186 N C -1.402 174.238 175.510 0.217 0.000 1.062 186 N CA 0.494 53.622 53.050 0.130 0.000 0.704 186 N CB -0.922 37.625 38.487 0.101 0.000 0.968 186 N HN 0.342 nan 8.380 nan 0.000 0.547 187 F N 0.684 120.670 119.950 0.059 0.000 2.651 187 F HA 0.407 4.934 4.527 0.000 0.000 0.329 187 F C -0.971 174.967 175.800 0.230 0.000 1.186 187 F CA -0.788 57.286 58.000 0.123 0.000 1.046 187 F CB 1.365 40.435 39.000 0.117 0.000 1.296 187 F HN 0.127 nan 8.300 nan 0.000 0.497 188 H N 5.184 124.135 119.070 -0.198 0.000 3.224 188 H HA 0.395 4.951 4.556 0.000 0.000 0.331 188 H C -2.245 173.032 175.328 -0.085 0.000 1.002 188 H CA -0.917 55.130 56.048 -0.003 0.000 1.473 188 H CB 0.842 30.625 29.762 0.036 0.000 1.830 188 H HN 0.757 nan 8.280 nan 0.000 0.485 189 W N 5.420 126.434 121.300 -0.476 0.000 3.033 189 W HA 0.587 5.248 4.660 0.000 0.000 0.336 189 W C -1.834 174.525 176.519 -0.267 0.000 1.173 189 W CA -0.608 56.490 57.345 -0.412 0.000 1.185 189 W CB 1.837 31.127 29.460 -0.283 0.000 1.425 189 W HN 0.706 nan 8.180 nan 0.000 0.536 190 Q N 3.453 122.444 119.800 -1.349 0.000 2.353 190 Q HA 0.621 4.961 4.340 0.000 0.000 0.275 190 Q C -0.576 174.397 176.000 -1.712 0.000 1.029 190 Q CA -0.168 54.934 55.803 -1.168 0.000 0.848 190 Q CB 2.159 30.543 28.738 -0.590 0.000 1.390 190 Q HN 1.010 nan 8.270 nan 0.000 0.401 191 G N 1.892 110.004 108.800 -1.146 0.000 2.352 191 G HA2 0.078 4.038 3.960 0.000 0.000 0.283 191 G HA3 0.078 4.038 3.960 0.000 0.000 0.283 191 G C -1.885 172.912 174.900 -0.172 0.000 1.308 191 G CA -0.793 43.910 45.100 -0.662 0.000 0.892 191 G HN 0.555 nan 8.290 nan 0.000 0.504 192 D N 1.189 121.605 120.400 0.027 0.000 2.277 192 D HA 0.597 5.237 4.640 0.000 0.000 0.249 192 D C 0.393 176.864 176.300 0.285 0.000 1.134 192 D CA 0.741 54.792 54.000 0.086 0.000 0.863 192 D CB 1.594 42.399 40.800 0.008 0.000 1.143 192 D HN 0.814 nan 8.370 nan 0.000 0.458 193 A N 1.998 124.994 122.820 0.293 0.000 2.374 193 A HA 0.415 4.735 4.320 0.000 0.000 0.317 193 A C 0.301 178.059 177.584 0.289 0.000 1.094 193 A CA -0.581 51.651 52.037 0.324 0.000 0.765 193 A CB 1.444 20.669 19.000 0.376 0.000 1.268 193 A HN 0.466 nan 8.150 nan 0.000 0.438 194 L N 2.551 123.903 121.223 0.214 0.000 2.262 194 L HA 0.396 4.736 4.340 0.000 0.000 0.197 194 L C 0.010 176.953 176.870 0.121 0.000 1.073 194 L CA 1.536 56.481 54.840 0.175 0.000 0.800 194 L CB 0.307 42.437 42.059 0.119 0.000 0.987 194 L HN 0.454 nan 8.230 nan 0.000 0.470 195 V N 0.911 120.890 119.914 0.109 0.000 2.686 195 V HA 0.377 4.497 4.120 0.000 0.000 0.306 195 V C -0.626 175.521 176.094 0.088 0.000 1.065 195 V CA -0.604 61.706 62.300 0.018 0.000 0.894 195 V CB 2.100 33.870 31.823 -0.088 0.000 1.004 195 V HN -0.012 nan 8.190 nan 0.000 0.424 196 I N 3.712 124.225 120.570 -0.095 0.000 2.355 196 I HA 0.603 4.773 4.170 0.000 0.000 0.288 196 I C 0.622 176.705 176.117 -0.058 0.000 0.999 196 I CA -0.227 61.020 61.300 -0.087 0.000 1.163 196 I CB 1.760 39.679 38.000 -0.135 0.000 1.316 196 I HN 0.745 nan 8.210 nan 0.000 0.454 197 G N 7.671 116.472 108.800 0.002 0.000 2.422 197 G HA2 0.712 4.672 3.960 0.000 0.000 0.317 197 G HA3 0.712 4.672 3.960 0.000 0.000 0.317 197 G C -0.741 174.137 174.900 -0.036 0.000 1.210 197 G CA -0.327 44.783 45.100 0.018 0.000 0.930 197 G HN 0.506 nan 8.290 nan 0.000 0.468 198 I N 2.687 123.255 120.570 -0.003 0.000 2.411 198 I HA 0.459 4.629 4.170 0.000 0.000 0.284 198 I C 0.520 176.710 176.117 0.121 0.000 1.012 198 I CA -0.646 60.669 61.300 0.025 0.000 1.119 198 I CB 2.100 40.134 38.000 0.056 0.000 1.261 198 I HN 0.522 nan 8.210 nan 0.000 0.448 199 G N 2.851 111.734 108.800 0.139 0.000 2.452 199 G HA2 0.234 4.194 3.960 0.000 0.000 0.324 199 G HA3 0.234 4.194 3.960 0.000 0.000 0.324 199 G C -0.050 174.980 174.900 0.218 0.000 1.214 199 G CA -0.377 44.844 45.100 0.201 0.000 0.947 199 G HN 0.556 nan 8.290 nan 0.000 0.478 200 N N 0.679 119.540 118.700 0.269 0.000 2.439 200 N HA 0.148 4.888 4.740 0.000 0.000 0.176 200 N C 1.365 176.984 175.510 0.182 0.000 1.029 200 N CA 1.035 54.180 53.050 0.160 0.000 0.886 200 N CB 0.263 38.796 38.487 0.078 0.000 1.057 200 N HN 0.634 nan 8.380 nan 0.000 0.437 201 G N -0.662 108.284 108.800 0.242 0.000 2.583 201 G HA2 0.318 4.278 3.960 0.000 0.000 0.280 201 G HA3 0.318 4.278 3.960 0.000 0.000 0.280 201 G C 0.420 175.407 174.900 0.144 0.000 1.376 201 G CA -0.343 44.905 45.100 0.246 0.000 1.043 201 G HN 0.190 nan 8.290 nan 0.000 0.538 202 R N -1.132 119.428 120.500 0.100 0.000 2.287 202 R HA 0.145 4.485 4.340 0.000 0.000 0.197 202 R C 0.676 177.004 176.300 0.046 0.000 0.900 202 R CA 0.257 56.391 56.100 0.057 0.000 1.052 202 R CB 0.305 30.619 30.300 0.023 0.000 1.117 202 R HN 0.725 nan 8.270 nan 0.000 0.568 203 Q N 0.283 120.113 119.800 0.050 0.000 2.433 203 Q HA 0.810 5.150 4.340 0.000 0.000 0.279 203 Q C -1.436 174.587 176.000 0.037 0.000 1.105 203 Q CA -1.009 54.810 55.803 0.028 0.000 0.815 203 Q CB 2.672 31.413 28.738 0.005 0.000 1.403 203 Q HN -0.009 nan 8.270 nan 0.000 0.435 204 A N -0.237 122.588 122.820 0.008 0.000 2.588 204 A HA 0.745 5.065 4.320 0.000 0.000 0.290 204 A C 0.255 177.827 177.584 -0.020 0.000 1.136 204 A CA -0.305 51.733 52.037 0.000 0.000 0.681 204 A CB 0.923 19.913 19.000 -0.017 0.000 1.282 204 A HN 1.635 nan 8.150 nan 0.000 0.421 205 G N -0.713 108.075 108.800 -0.020 0.000 2.341 205 G HA2 0.302 4.262 3.960 0.000 0.000 0.292 205 G HA3 0.302 4.262 3.960 0.000 0.000 0.292 205 G C 1.659 176.548 174.900 -0.018 0.000 1.021 205 G CA 1.440 46.527 45.100 -0.022 0.000 0.905 205 G HN 2.980 nan 8.290 nan 0.000 0.508 206 G N -1.680 107.114 108.800 -0.010 0.000 2.587 206 G HA2 0.426 4.386 3.960 0.000 0.000 0.274 206 G HA3 0.426 4.386 3.960 0.000 0.000 0.274 206 G C 1.831 176.712 174.900 -0.031 0.000 1.046 206 G CA 0.695 45.788 45.100 -0.013 0.000 1.308 206 G HN 2.569 nan 8.290 nan 0.000 0.529 207 G N -0.329 108.453 108.800 -0.029 0.000 2.212 207 G HA2 -0.171 3.790 3.960 0.000 0.000 0.266 207 G HA3 -0.171 3.790 3.960 0.000 0.000 0.266 207 G C 0.622 175.481 174.900 -0.067 0.000 0.978 207 G CA 1.279 46.352 45.100 -0.045 0.000 0.632 207 G HN 1.848 nan 8.290 nan 0.000 0.537 208 Q N 0.865 120.620 119.800 -0.074 0.000 2.324 208 Q HA 0.552 4.892 4.340 0.000 0.000 0.257 208 Q C 0.393 176.360 176.000 -0.056 0.000 1.080 208 Q CA 0.039 55.784 55.803 -0.097 0.000 0.907 208 Q CB 0.541 29.212 28.738 -0.111 0.000 1.274 208 Q HN 0.413 nan 8.270 nan 0.000 0.434 209 Q N 3.466 123.236 119.800 -0.050 0.000 2.271 209 Q HA 0.178 4.518 4.340 0.000 0.000 0.273 209 Q C -0.176 175.836 176.000 0.019 0.000 1.051 209 Q CA 0.592 56.387 55.803 -0.014 0.000 0.901 209 Q CB 0.603 29.331 28.738 -0.017 0.000 1.174 209 Q HN 0.880 nan 8.270 nan 0.000 0.385 210 L N 0.772 122.019 121.223 0.041 0.000 2.730 210 L HA 0.280 4.620 4.340 0.000 0.000 0.236 210 L C -0.022 176.886 176.870 0.063 0.000 1.061 210 L CA 0.002 54.899 54.840 0.094 0.000 0.898 210 L CB 0.899 43.015 42.059 0.094 0.000 1.270 210 L HN 0.523 nan 8.230 nan 0.000 0.500 211 C N 1.324 120.647 119.300 0.037 0.000 3.495 211 C HA 0.254 4.714 4.460 0.000 0.000 0.201 211 C C -1.133 173.867 174.990 0.018 0.000 1.408 211 C CA -0.914 58.115 59.018 0.019 0.000 1.367 211 C CB 0.215 27.973 27.740 0.030 0.000 1.845 211 C HN 0.167 nan 8.230 nan 0.000 0.500 212 P HA -0.139 nan 4.420 nan 0.000 0.224 212 P C 1.184 178.485 177.300 0.002 0.000 1.142 212 P CA 1.696 64.798 63.100 0.004 0.000 0.778 212 P CB -0.019 31.681 31.700 0.000 0.000 0.764 213 T N -4.127 110.428 114.554 0.003 0.000 3.014 213 T HA 0.398 4.748 4.350 0.000 0.000 0.250 213 T C 1.125 175.831 174.700 0.010 0.000 1.060 213 T CA 0.080 62.182 62.100 0.003 0.000 1.040 213 T CB -0.567 68.301 68.868 -0.000 0.000 0.971 213 T HN 0.115 nan 8.240 nan 0.000 0.497 214 A N 1.601 124.433 122.820 0.019 0.000 2.609 214 A HA 0.460 4.780 4.320 0.000 0.000 0.232 214 A C -0.075 177.527 177.584 0.029 0.000 1.041 214 A CA 0.230 52.287 52.037 0.033 0.000 0.753 214 A CB -0.378 18.656 19.000 0.056 0.000 0.966 214 A HN 0.635 nan 8.150 nan 0.000 0.510 215 L N 2.506 123.748 121.223 0.032 0.000 2.408 215 L HA 0.387 4.727 4.340 0.000 0.000 0.268 215 L C 0.965 177.860 176.870 0.042 0.000 0.986 215 L CA -0.587 54.269 54.840 0.027 0.000 0.820 215 L CB 2.014 44.083 42.059 0.015 0.000 1.303 215 L HN 0.838 nan 8.230 nan 0.000 0.411 216 I N -0.222 120.381 120.570 0.055 0.000 3.680 216 I HA 0.100 4.270 4.170 0.000 0.000 0.306 216 I C 0.477 176.624 176.117 0.050 0.000 1.260 216 I CA 0.402 61.750 61.300 0.080 0.000 1.201 216 I CB -0.335 37.757 38.000 0.152 0.000 1.009 216 I HN 0.745 nan 8.210 nan 0.000 0.467 217 N N 0.733 119.450 118.700 0.030 0.000 2.471 217 N HA -0.013 4.727 4.740 0.000 0.000 0.270 217 N C -0.152 175.364 175.510 0.010 0.000 1.490 217 N CA -0.028 53.033 53.050 0.018 0.000 0.850 217 N CB -0.415 38.082 38.487 0.017 0.000 1.411 217 N HN 0.454 nan 8.380 nan 0.000 0.488 218 D N -1.194 119.212 120.400 0.009 0.000 2.407 218 D HA 0.215 4.855 4.640 0.000 0.000 0.208 218 D C 1.268 177.569 176.300 0.001 0.000 1.083 218 D CA 0.572 54.575 54.000 0.005 0.000 0.844 218 D CB -0.202 40.602 40.800 0.006 0.000 0.967 218 D HN 0.260 nan 8.370 nan 0.000 0.506 219 G N 0.256 109.054 108.800 -0.002 0.000 2.143 219 G HA2 -0.241 3.719 3.960 0.000 0.000 0.248 219 G HA3 -0.241 3.719 3.960 0.000 0.000 0.248 219 G C -0.096 174.795 174.900 -0.014 0.000 0.991 219 G CA 0.634 45.730 45.100 -0.007 0.000 0.689 219 G HN 0.406 nan 8.290 nan 0.000 0.522 220 L N -1.127 120.087 121.223 -0.016 0.000 2.279 220 L HA 0.843 5.183 4.340 0.000 0.000 0.262 220 L C 0.221 177.083 176.870 -0.014 0.000 1.019 220 L CA -1.318 53.503 54.840 -0.032 0.000 0.823 220 L CB 2.028 44.071 42.059 -0.026 0.000 1.358 220 L HN 0.002 nan 8.230 nan 0.000 0.432 221 L N 1.371 122.590 121.223 -0.006 0.000 2.406 221 L HA 0.362 4.702 4.340 0.000 0.000 0.272 221 L C -0.842 176.128 176.870 0.166 0.000 0.980 221 L CA -0.752 54.141 54.840 0.088 0.000 0.831 221 L CB 2.035 44.173 42.059 0.132 0.000 1.253 221 L HN 0.498 nan 8.230 nan 0.000 0.406 222 Q N 3.254 123.122 119.800 0.113 0.000 2.304 222 Q HA 0.387 4.727 4.340 0.000 0.000 0.260 222 Q C -0.688 175.315 176.000 0.005 0.000 0.965 222 Q CA -0.344 55.496 55.803 0.061 0.000 0.898 222 Q CB 2.231 30.987 28.738 0.029 0.000 1.196 222 Q HN 0.383 nan 8.270 nan 0.000 0.402 223 L N 2.752 123.899 121.223 -0.126 0.000 2.346 223 L HA 0.654 4.994 4.340 0.000 0.000 0.274 223 L C -1.068 175.613 176.870 -0.316 0.000 1.007 223 L CA -0.464 54.145 54.840 -0.386 0.000 0.818 223 L CB 1.706 43.179 42.059 -0.976 0.000 1.284 223 L HN 0.547 nan 8.230 nan 0.000 0.424 224 R N 4.675 124.990 120.500 -0.309 0.000 2.518 224 R HA 0.625 4.966 4.340 0.000 0.000 0.296 224 R C -1.876 174.168 176.300 -0.427 0.000 1.080 224 R CA -0.291 55.589 56.100 -0.366 0.000 0.922 224 R CB 0.833 30.960 30.300 -0.289 0.000 1.184 224 R HN 0.742 nan 8.270 nan 0.000 0.445 225 I N 5.048 125.308 120.570 -0.517 0.000 2.336 225 I HA 0.383 4.553 4.170 0.000 0.000 0.292 225 I C -0.671 175.133 176.117 -0.520 0.000 0.991 225 I CA -0.704 60.325 61.300 -0.451 0.000 1.227 225 I CB 1.191 38.829 38.000 -0.604 0.000 1.366 225 I HN 0.471 nan 8.210 nan 0.000 0.466 226 F N 3.988 123.848 119.950 -0.150 0.000 2.388 226 F HA 0.367 4.894 4.527 0.000 0.000 0.358 226 F C 0.898 176.669 175.800 -0.048 0.000 1.122 226 F CA -0.587 57.361 58.000 -0.087 0.000 1.056 226 F CB 1.611 40.575 39.000 -0.060 0.000 1.155 226 F HN 0.419 nan 8.300 nan 0.000 0.461 227 T N 0.025 114.637 114.554 0.098 0.000 2.923 227 T HA 0.910 5.260 4.350 0.000 0.000 0.281 227 T C 0.323 175.094 174.700 0.118 0.000 0.995 227 T CA -0.298 61.872 62.100 0.117 0.000 0.985 227 T CB 1.549 70.488 68.868 0.118 0.000 1.114 227 T HN 1.229 nan 8.240 nan 0.000 0.548 228 G N 0.312 109.174 108.800 0.104 0.000 2.685 228 G HA2 -0.105 3.855 3.960 0.000 0.000 0.387 228 G HA3 -0.105 3.855 3.960 0.000 0.000 0.387 228 G C 0.133 175.075 174.900 0.070 0.000 1.324 228 G CA 0.050 45.197 45.100 0.079 0.000 0.878 228 G HN 0.691 nan 8.290 nan 0.000 0.527 229 E N 0.276 120.507 120.200 0.052 0.000 2.276 229 E HA 0.067 4.417 4.350 0.000 0.000 0.193 229 E C 0.833 177.454 176.600 0.035 0.000 0.983 229 E CA 0.742 57.166 56.400 0.039 0.000 0.861 229 E CB 0.243 29.960 29.700 0.028 0.000 0.817 229 E HN 0.575 nan 8.360 nan 0.000 0.485 230 E N 0.510 120.734 120.200 0.040 0.000 2.250 230 E HA 0.282 4.632 4.350 0.000 0.000 0.269 230 E C 0.639 177.260 176.600 0.035 0.000 1.018 230 E CA -0.352 56.067 56.400 0.032 0.000 0.873 230 E CB 2.149 31.868 29.700 0.032 0.000 1.134 230 E HN -0.007 nan 8.360 nan 0.000 0.403 231 L N 0.706 121.935 121.223 0.009 0.000 2.249 231 L HA 0.076 4.416 4.340 0.000 0.000 0.204 231 L C 1.311 178.168 176.870 -0.022 0.000 1.135 231 L CA 0.297 55.112 54.840 -0.042 0.000 1.070 231 L CB -0.397 41.580 42.059 -0.137 0.000 2.194 231 L HN 0.331 nan 8.230 nan 0.000 0.504 232 L N 2.116 123.350 121.223 0.018 0.000 1.997 232 L HA -0.133 4.207 4.340 0.000 0.000 0.216 232 L C -0.278 176.723 176.870 0.219 0.000 1.074 232 L CA 2.827 57.738 54.840 0.118 0.000 0.763 232 L CB -2.753 39.374 42.059 0.115 0.000 0.890 232 L HN 0.290 nan 8.230 nan 0.000 0.434 233 P HA -0.167 nan 4.420 nan 0.000 0.216 233 P C 1.552 178.956 177.300 0.172 0.000 1.150 233 P CA 2.003 65.177 63.100 0.123 0.000 0.837 233 P CB -0.031 31.692 31.700 0.038 0.000 0.786 234 A N 0.441 123.343 122.820 0.137 0.000 1.917 234 A HA -0.177 4.143 4.320 0.000 0.000 0.219 234 A C 2.466 180.146 177.584 0.160 0.000 1.182 234 A CA 1.658 53.791 52.037 0.160 0.000 0.633 234 A CB -1.665 17.469 19.000 0.224 0.000 0.819 234 A HN 0.142 nan 8.150 nan 0.000 0.448 235 L N -2.345 118.948 121.223 0.116 0.000 2.046 235 L HA -0.160 4.180 4.340 0.000 0.000 0.208 235 L C 2.129 178.990 176.870 -0.014 0.000 1.077 235 L CA 1.218 56.069 54.840 0.019 0.000 0.747 235 L CB -0.550 41.464 42.059 -0.076 0.000 0.896 235 L HN 0.367 nan 8.230 nan 0.000 0.432 236 F N -0.077 119.875 119.950 0.004 0.000 2.811 236 F HA 0.022 4.549 4.527 0.000 0.000 0.301 236 F C 1.545 177.353 175.800 0.013 0.000 1.151 236 F CA -0.149 57.854 58.000 0.005 0.000 1.412 236 F CB -0.378 38.621 39.000 -0.001 0.000 1.113 236 F HN -0.082 nan 8.300 nan 0.000 0.579 237 S N -0.239 115.560 115.700 0.166 0.000 2.603 237 S HA 0.252 4.722 4.470 0.000 0.000 0.268 237 S C 0.654 175.295 174.600 0.069 0.000 1.317 237 S CA -0.597 57.669 58.200 0.109 0.000 1.012 237 S CB 0.719 63.979 63.200 0.099 0.000 0.926 237 S HN 0.316 nan 8.310 nan 0.000 0.539 238 T N -0.420 114.166 114.554 0.054 0.000 2.828 238 T HA 0.268 4.618 4.350 0.000 0.000 0.290 238 T C 1.536 176.252 174.700 0.027 0.000 1.019 238 T CA -0.778 61.343 62.100 0.035 0.000 1.031 238 T CB 0.078 68.964 68.868 0.029 0.000 1.001 238 T HN 0.614 nan 8.240 nan 0.000 0.531 239 L N -0.445 120.788 121.223 0.017 0.000 2.265 239 L HA 0.022 4.362 4.340 0.000 0.000 0.215 239 L C 2.307 179.182 176.870 0.008 0.000 1.117 239 L CA 1.647 56.493 54.840 0.010 0.000 0.782 239 L CB -1.557 40.505 42.059 0.004 0.000 0.914 239 L HN 0.919 nan 8.230 nan 0.000 0.441 240 T N -3.150 111.411 114.554 0.011 0.000 2.937 240 T HA -0.065 4.285 4.350 0.000 0.000 0.260 240 T C 1.844 176.551 174.700 0.012 0.000 1.051 240 T CA 0.963 63.069 62.100 0.009 0.000 1.141 240 T CB -0.304 68.570 68.868 0.010 0.000 0.879 240 T HN 0.507 nan 8.240 nan 0.000 0.459 241 Q N 1.577 121.388 119.800 0.019 0.000 2.083 241 Q HA -0.045 4.295 4.340 0.000 0.000 0.198 241 Q C 2.850 178.863 176.000 0.022 0.000 0.969 241 Q CA 1.677 57.494 55.803 0.023 0.000 0.838 241 Q CB -0.311 28.447 28.738 0.034 0.000 0.900 241 Q HN 0.776 nan 8.270 nan 0.000 0.436 242 S N 1.047 116.762 115.700 0.025 0.000 2.419 242 S HA -0.187 4.283 4.470 0.000 0.000 0.235 242 S C 1.425 176.018 174.600 -0.013 0.000 1.019 242 S CA 1.377 59.587 58.200 0.018 0.000 0.982 242 S CB -0.165 63.050 63.200 0.026 0.000 0.789 242 S HN 0.228 nan 8.310 nan 0.000 0.490 243 D N 1.383 121.777 120.400 -0.010 0.000 2.277 243 D HA 0.012 4.652 4.640 0.000 0.000 0.208 243 D C 0.926 177.218 176.300 -0.013 0.000 0.962 243 D CA 0.771 54.760 54.000 -0.018 0.000 0.865 243 D CB -0.157 40.636 40.800 -0.011 0.000 0.939 243 D HN 0.452 nan 8.370 nan 0.000 0.510 244 D N 0.102 120.500 120.400 -0.004 0.000 2.360 244 D HA -0.049 4.591 4.640 0.000 0.000 0.210 244 D C 0.519 176.820 176.300 0.002 0.000 1.047 244 D CA -0.025 53.975 54.000 0.000 0.000 0.854 244 D CB 0.161 40.965 40.800 0.006 0.000 0.936 244 D HN 0.017 nan 8.370 nan 0.000 0.514 245 N N 2.572 121.272 118.700 0.001 0.000 2.416 245 N HA 0.007 4.747 4.740 0.000 0.000 0.265 245 N C -1.496 174.009 175.510 -0.009 0.000 1.195 245 N CA -1.279 51.774 53.050 0.006 0.000 0.943 245 N CB 1.576 40.074 38.487 0.019 0.000 1.115 245 N HN -0.035 nan 8.380 nan 0.000 0.481 246 P HA -0.075 nan 4.420 nan 0.000 0.225 246 P C 0.117 177.414 177.300 -0.006 0.000 1.148 246 P CA 0.861 63.961 63.100 0.000 0.000 0.779 246 P CB 0.470 32.179 31.700 0.015 0.000 0.780 247 N N -0.085 118.615 118.700 0.000 0.000 2.314 247 N HA 0.150 4.890 4.740 0.000 0.000 0.200 247 N C 0.316 175.784 175.510 -0.070 0.000 1.135 247 N CA 0.236 53.287 53.050 0.003 0.000 0.835 247 N CB 0.433 38.952 38.487 0.052 0.000 0.989 247 N HN 0.318 nan 8.380 nan 0.000 0.478 248 I N 1.653 122.143 120.570 -0.134 0.000 2.439 248 I HA 0.353 4.523 4.170 0.000 0.000 0.283 248 I C -0.605 175.349 176.117 -0.270 0.000 1.023 248 I CA -0.427 60.697 61.300 -0.294 0.000 1.100 248 I CB 1.554 39.396 38.000 -0.264 0.000 1.238 248 I HN -0.278 nan 8.210 nan 0.000 0.445 249 I N 5.347 125.706 120.570 -0.351 0.000 2.355 249 I HA 0.306 4.476 4.170 0.000 0.000 0.288 249 I C -0.656 175.311 176.117 -0.251 0.000 0.999 249 I CA -0.586 60.548 61.300 -0.276 0.000 1.163 249 I CB 1.357 39.133 38.000 -0.374 0.000 1.316 249 I HN 0.401 nan 8.210 nan 0.000 0.454 250 D N 4.470 124.783 120.400 -0.145 0.000 2.253 250 D HA 0.714 5.354 4.640 0.000 0.000 0.249 250 D C 0.121 176.415 176.300 -0.010 0.000 1.049 250 D CA 0.049 53.977 54.000 -0.119 0.000 0.929 250 D CB 2.146 42.893 40.800 -0.089 0.000 1.176 250 D HN 0.722 nan 8.370 nan 0.000 0.437 251 G N -1.100 107.639 108.800 -0.101 0.000 2.677 251 G HA2 0.699 4.659 3.960 0.000 0.000 0.291 251 G HA3 0.699 4.659 3.960 0.000 0.000 0.291 251 G C -1.873 173.002 174.900 -0.041 0.000 1.435 251 G CA -0.645 44.393 45.100 -0.103 0.000 0.826 251 G HN 0.539 nan 8.290 nan 0.000 0.491 252 A N -0.381 122.457 122.820 0.030 0.000 2.459 252 A HA 0.938 5.258 4.320 0.000 0.000 0.296 252 A C -0.532 176.959 177.584 -0.155 0.000 1.039 252 A CA 0.031 52.083 52.037 0.025 0.000 0.698 252 A CB 1.704 20.704 19.000 0.001 0.000 1.261 252 A HN 2.086 nan 8.150 nan 0.000 0.405 253 S N 0.600 116.073 115.700 -0.378 0.000 2.565 253 S HA 0.586 5.056 4.470 0.000 0.000 0.274 253 S C 0.723 174.980 174.600 -0.572 0.000 1.144 253 S CA 0.443 58.235 58.200 -0.679 0.000 0.849 253 S CB 1.124 63.490 63.200 -1.390 0.000 1.103 253 S HN 2.138 nan 8.310 nan 0.000 0.455 254 A N 2.175 124.800 122.820 -0.325 0.000 2.019 254 A HA 0.244 4.564 4.320 0.000 0.000 0.219 254 A C 0.779 178.340 177.584 -0.037 0.000 1.164 254 A CA 1.133 53.128 52.037 -0.070 0.000 0.644 254 A CB -0.407 18.677 19.000 0.140 0.000 0.805 254 A HN 1.052 nan 8.150 nan 0.000 0.449 255 W N -4.011 117.054 121.300 -0.392 0.000 3.062 255 W HA 0.715 5.375 4.660 0.000 0.000 0.336 255 W C -2.053 174.127 176.519 -0.565 0.000 1.224 255 W CA -2.032 55.110 57.345 -0.337 0.000 1.159 255 W CB 0.313 29.708 29.460 -0.109 0.000 1.454 255 W HN -0.077 nan 8.180 nan 0.000 0.569 256 F N 0.946 120.941 119.950 0.075 0.000 2.628 256 F HA 0.266 4.793 4.527 0.000 0.000 0.309 256 F C -0.554 175.402 175.800 0.261 0.000 1.108 256 F CA -0.769 57.226 58.000 -0.009 0.000 0.971 256 F CB 2.355 41.296 39.000 -0.098 0.000 1.279 256 F HN 0.038 nan 8.300 nan 0.000 0.441 257 D N 4.313 125.049 120.400 0.560 0.000 2.408 257 D HA 0.450 5.090 4.640 0.000 0.000 0.243 257 D C -0.810 175.761 176.300 0.451 0.000 1.075 257 D CA -0.142 54.174 54.000 0.526 0.000 0.832 257 D CB 2.482 43.611 40.800 0.549 0.000 1.162 257 D HN 0.145 nan 8.370 nan 0.000 0.515 258 I N 2.169 123.000 120.570 0.435 0.000 2.406 258 I HA 0.217 4.388 4.170 0.000 0.000 0.290 258 I C -0.254 176.158 176.117 0.492 0.000 0.999 258 I CA -0.501 61.064 61.300 0.442 0.000 1.124 258 I CB 1.386 39.643 38.000 0.428 0.000 1.289 258 I HN 0.379 nan 8.210 nan 0.000 0.441 259 H N 5.145 124.421 119.070 0.343 0.000 2.609 259 H HA 0.778 5.334 4.556 0.000 0.000 0.344 259 H C -1.273 174.231 175.328 0.294 0.000 1.040 259 H CA -0.556 55.665 56.048 0.288 0.000 1.216 259 H CB 1.714 31.607 29.762 0.218 0.000 1.529 259 H HN 0.715 nan 8.280 nan 0.000 0.519 260 A N 6.540 129.197 122.820 -0.272 0.000 2.340 260 A HA 0.401 4.721 4.320 0.000 0.000 0.297 260 A C -2.207 175.222 177.584 -0.258 0.000 1.195 260 A CA -1.732 50.249 52.037 -0.094 0.000 0.769 260 A CB 1.115 20.327 19.000 0.354 0.000 1.163 260 A HN 0.696 nan 8.150 nan 0.000 0.472 261 P HA -0.175 nan 4.420 nan 0.000 0.216 261 P C 0.030 177.355 177.300 0.043 0.000 1.154 261 P CA 1.494 64.499 63.100 -0.158 0.000 0.865 261 P CB -0.043 31.526 31.700 -0.218 0.000 0.789 262 H N -0.901 118.198 119.070 0.049 0.000 2.488 262 H HA 0.176 4.732 4.556 0.000 0.000 0.322 262 H C 0.249 175.719 175.328 0.237 0.000 1.078 262 H CA -1.140 54.975 56.048 0.112 0.000 1.260 262 H CB 0.602 30.403 29.762 0.066 0.000 1.425 262 H HN 0.033 nan 8.280 nan 0.000 0.471 263 E N 3.853 124.231 120.200 0.298 0.000 2.820 263 E HA -0.107 4.243 4.350 0.000 0.000 0.251 263 E C -0.675 176.066 176.600 0.236 0.000 0.944 263 E CA 0.119 56.664 56.400 0.241 0.000 0.955 263 E CB 0.425 30.219 29.700 0.157 0.000 0.904 263 E HN 0.411 nan 8.360 nan 0.000 0.513 264 I N 4.012 124.680 120.570 0.164 0.000 2.525 264 I HA 0.332 4.503 4.170 0.000 0.000 0.301 264 I C -0.448 175.614 176.117 -0.091 0.000 0.992 264 I CA -0.406 60.752 61.300 -0.237 0.000 1.162 264 I CB 1.627 39.319 38.000 -0.513 0.000 1.332 264 I HN 0.584 nan 8.210 nan 0.000 0.458 265 T N 3.425 117.803 114.554 -0.293 0.000 2.812 265 T HA 0.518 4.868 4.350 0.000 0.000 0.282 265 T C -0.738 173.741 174.700 -0.369 0.000 0.990 265 T CA -0.459 61.548 62.100 -0.156 0.000 0.960 265 T CB 0.797 69.613 68.868 -0.085 0.000 0.948 265 T HN 0.339 nan 8.240 nan 0.000 0.438 266 F N 2.406 122.165 119.950 -0.317 0.000 2.408 266 F HA 0.527 5.054 4.527 0.000 0.000 0.325 266 F C 1.035 176.696 175.800 -0.232 0.000 1.082 266 F CA -0.936 56.853 58.000 -0.351 0.000 1.032 266 F CB 1.452 40.165 39.000 -0.480 0.000 1.259 266 F HN 0.621 nan 8.300 nan 0.000 0.503 267 N N 2.542 121.214 118.700 -0.047 0.000 2.524 267 N HA 0.209 4.949 4.740 0.000 0.000 0.261 267 N C -1.857 173.575 175.510 -0.131 0.000 0.998 267 N CA -0.372 52.628 53.050 -0.084 0.000 0.915 267 N CB 0.851 39.267 38.487 -0.119 0.000 1.187 267 N HN 0.342 nan 8.380 nan 0.000 0.507 268 L N 3.903 125.057 121.223 -0.115 0.000 2.352 268 L HA 0.254 4.594 4.340 0.000 0.000 0.272 268 L C 0.267 177.078 176.870 -0.099 0.000 1.109 268 L CA 0.093 54.816 54.840 -0.197 0.000 0.952 268 L CB -0.575 41.453 42.059 -0.052 0.000 1.314 268 L HN 0.567 nan 8.230 nan 0.000 0.427 269 D N 3.438 123.761 120.400 -0.128 0.000 2.737 269 D HA -0.218 4.422 4.640 0.000 0.000 0.233 269 D C 1.312 177.594 176.300 -0.029 0.000 1.155 269 D CA 1.333 55.304 54.000 -0.049 0.000 0.667 269 D CB -0.579 40.222 40.800 0.003 0.000 1.060 269 D HN 0.999 nan 8.370 nan 0.000 0.427 270 G N -0.238 108.537 108.800 -0.042 0.000 2.391 270 G HA2 -0.249 3.711 3.960 0.000 0.000 0.204 270 G HA3 -0.249 3.711 3.960 0.000 0.000 0.204 270 G C 0.015 174.900 174.900 -0.025 0.000 1.012 270 G CA 0.163 45.245 45.100 -0.030 0.000 0.651 270 G HN 0.574 nan 8.290 nan 0.000 0.494 271 E N 2.508 122.698 120.200 -0.016 0.000 2.229 271 E HA 0.575 4.925 4.350 0.000 0.000 0.283 271 E C -2.631 173.970 176.600 0.001 0.000 1.030 271 E CA -2.055 54.344 56.400 -0.002 0.000 0.836 271 E CB 2.117 31.827 29.700 0.016 0.000 1.068 271 E HN 0.312 nan 8.360 nan 0.000 0.401 272 P HA 0.208 nan 4.420 nan 0.000 0.282 272 P C -1.089 176.247 177.300 0.060 0.000 1.249 272 P CA -0.658 62.451 63.100 0.014 0.000 0.806 272 P CB 1.129 32.827 31.700 -0.003 0.000 0.984 273 L N 1.713 123.000 121.223 0.106 0.000 2.562 273 L HA 0.438 4.778 4.340 0.000 0.000 0.266 273 L C -1.075 175.976 176.870 0.302 0.000 0.949 273 L CA -0.105 54.856 54.840 0.202 0.000 0.879 273 L CB 1.839 44.056 42.059 0.263 0.000 1.278 273 L HN 0.295 nan 8.230 nan 0.000 0.404 274 S N 2.106 117.976 115.700 0.283 0.000 2.648 274 S HA 1.065 5.535 4.470 0.000 0.000 0.305 274 S C -0.196 174.597 174.600 0.320 0.000 1.094 274 S CA -0.132 58.263 58.200 0.324 0.000 0.983 274 S CB 1.880 65.171 63.200 0.151 0.000 1.101 274 S HN 1.241 nan 8.310 nan 0.000 0.514 275 G N 0.194 109.190 108.800 0.327 0.000 2.343 275 G HA2 0.243 4.203 3.960 0.000 0.000 0.289 275 G HA3 0.243 4.203 3.960 0.000 0.000 0.289 275 G C -0.978 174.024 174.900 0.169 0.000 1.295 275 G CA -0.607 44.538 45.100 0.074 0.000 0.869 275 G HN 0.521 nan 8.290 nan 0.000 0.522 276 Q N -0.788 119.035 119.800 0.038 0.000 2.350 276 Q HA 0.303 4.643 4.340 0.000 0.000 0.225 276 Q C 0.090 176.184 176.000 0.158 0.000 0.878 276 Q CA 0.480 56.362 55.803 0.132 0.000 0.935 276 Q CB 1.219 30.030 28.738 0.122 0.000 1.099 276 Q HN 0.450 nan 8.270 nan 0.000 0.527 277 E N -0.038 120.124 120.200 -0.064 0.000 2.256 277 E HA 0.432 4.782 4.350 0.000 0.000 0.268 277 E C -1.723 174.679 176.600 -0.331 0.000 0.877 277 E CA -0.395 56.017 56.400 0.019 0.000 0.757 277 E CB 1.162 30.905 29.700 0.072 0.000 1.183 277 E HN -0.109 nan 8.360 nan 0.000 0.418 278 F N 2.302 122.361 119.950 0.181 0.000 2.557 278 F HA 0.307 4.834 4.527 0.000 0.000 0.316 278 F C -0.571 175.332 175.800 0.171 0.000 1.141 278 F CA -0.888 57.178 58.000 0.109 0.000 0.922 278 F CB 1.650 40.625 39.000 -0.041 0.000 1.194 278 F HN 0.463 nan 8.300 nan 0.000 0.443 279 H N 4.095 123.296 119.070 0.218 0.000 2.476 279 H HA 0.730 5.286 4.556 0.000 0.000 0.328 279 H C -1.229 174.217 175.328 0.198 0.000 1.073 279 H CA -0.672 55.503 56.048 0.211 0.000 1.229 279 H CB 0.911 30.753 29.762 0.133 0.000 1.432 279 H HN 0.565 nan 8.280 nan 0.000 0.477 280 I N 4.879 125.268 120.570 -0.302 0.000 2.439 280 I HA 0.272 4.442 4.170 0.000 0.000 0.285 280 I C -0.494 175.472 176.117 -0.252 0.000 1.021 280 I CA -0.542 60.646 61.300 -0.187 0.000 1.091 280 I CB 1.701 39.724 38.000 0.038 0.000 1.242 280 I HN 0.597 nan 8.210 nan 0.000 0.439 281 E N 5.332 125.387 120.200 -0.241 0.000 2.288 281 E HA 0.471 4.821 4.350 0.000 0.000 0.268 281 E C -1.674 174.869 176.600 -0.096 0.000 0.885 281 E CA -0.717 55.615 56.400 -0.113 0.000 0.767 281 E CB 3.461 33.127 29.700 -0.057 0.000 1.220 281 E HN 0.352 nan 8.360 nan 0.000 0.427 282 V N 5.268 125.148 119.914 -0.058 0.000 2.546 282 V HA 0.304 4.424 4.120 0.000 0.000 0.284 282 V C -0.430 175.627 176.094 -0.061 0.000 1.050 282 V CA -0.212 62.037 62.300 -0.084 0.000 0.981 282 V CB 0.796 32.585 31.823 -0.057 0.000 0.990 282 V HN 0.610 nan 8.190 nan 0.000 0.474 283 L N 9.540 130.714 121.223 -0.082 0.000 2.321 283 L HA 0.415 4.755 4.340 0.000 0.000 0.272 283 L C -2.087 174.754 176.870 -0.047 0.000 1.050 283 L CA -1.732 53.074 54.840 -0.057 0.000 0.893 283 L CB 1.399 43.417 42.059 -0.068 0.000 1.272 283 L HN 0.540 nan 8.230 nan 0.000 0.435 284 P HA -0.054 nan 4.420 nan 0.000 0.261 284 P C 0.789 178.079 177.300 -0.017 0.000 1.183 284 P CA 0.592 63.680 63.100 -0.020 0.000 0.761 284 P CB 0.846 32.539 31.700 -0.011 0.000 0.785 285 G N 3.480 112.272 108.800 -0.013 0.000 2.421 285 G HA2 -0.231 3.729 3.960 0.000 0.000 0.300 285 G HA3 -0.231 3.729 3.960 0.000 0.000 0.300 285 G C 1.074 175.966 174.900 -0.013 0.000 0.974 285 G CA 0.248 45.343 45.100 -0.008 0.000 1.062 285 G HN 0.757 nan 8.290 nan 0.000 0.514 286 A N -0.718 122.089 122.820 -0.022 0.000 2.014 286 A HA 0.504 4.824 4.320 0.000 0.000 0.218 286 A C 1.322 178.895 177.584 -0.019 0.000 1.163 286 A CA 1.645 53.666 52.037 -0.026 0.000 0.652 286 A CB -0.025 18.950 19.000 -0.042 0.000 0.808 286 A HN 1.847 nan 8.150 nan 0.000 0.449 287 L N -3.974 117.241 121.223 -0.013 0.000 2.465 287 L HA 0.661 5.001 4.340 0.000 0.000 0.257 287 L C -1.107 175.767 176.870 0.007 0.000 0.988 287 L CA -1.231 53.606 54.840 -0.005 0.000 0.827 287 L CB 1.628 43.682 42.059 -0.009 0.000 1.397 287 L HN -0.014 nan 8.230 nan 0.000 0.410 288 R N 1.047 121.554 120.500 0.011 0.000 2.457 288 R HA 0.676 5.016 4.340 0.000 0.000 0.284 288 R C -1.072 175.245 176.300 0.028 0.000 1.024 288 R CA -0.511 55.599 56.100 0.017 0.000 1.025 288 R CB 1.703 32.011 30.300 0.012 0.000 1.063 288 R HN 0.760 nan 8.270 nan 0.000 0.493 289 C N 2.162 121.484 119.300 0.037 0.000 2.782 289 C HA 0.349 4.809 4.460 0.000 0.000 0.328 289 C C -0.546 174.468 174.990 0.041 0.000 1.145 289 C CA -0.841 58.209 59.018 0.054 0.000 1.358 289 C CB 1.383 29.180 27.740 0.095 0.000 1.841 289 C HN 0.859 nan 8.230 nan 0.000 0.477 290 R N 4.991 125.512 120.500 0.035 0.000 2.272 290 R HA 0.493 4.833 4.340 0.000 0.000 0.334 290 R C -0.603 175.707 176.300 0.017 0.000 1.117 290 R CA -0.212 55.898 56.100 0.016 0.000 0.966 290 R CB 0.251 30.555 30.300 0.007 0.000 1.049 290 R HN 0.481 nan 8.270 nan 0.000 0.477 291 L N 4.580 125.807 121.223 0.006 0.000 2.322 291 L HA 0.556 4.896 4.340 0.000 0.000 0.269 291 L C -1.888 174.971 176.870 -0.018 0.000 1.012 291 L CA -2.622 52.213 54.840 -0.008 0.000 0.815 291 L CB 1.367 43.418 42.059 -0.012 0.000 1.295 291 L HN 0.358 nan 8.230 nan 0.000 0.438 292 P HA 0.124 nan 4.420 nan 0.000 0.269 292 P C -2.058 175.227 177.300 -0.024 0.000 1.215 292 P CA -0.973 62.112 63.100 -0.025 0.000 0.780 292 P CB 0.071 31.753 31.700 -0.029 0.000 0.898 293 P HA -0.170 nan 4.420 nan 0.000 0.220 293 P C 0.172 177.461 177.300 -0.019 0.000 1.144 293 P CA 1.632 64.721 63.100 -0.019 0.000 0.800 293 P CB -0.067 31.623 31.700 -0.018 0.000 0.772 294 D N -1.021 119.366 120.400 -0.022 0.000 2.943 294 D HA 0.076 4.716 4.640 0.000 0.000 0.347 294 D C -0.553 175.729 176.300 -0.030 0.000 1.305 294 D CA -1.026 52.961 54.000 -0.022 0.000 0.870 294 D CB -1.357 39.431 40.800 -0.019 0.000 1.081 294 D HN -0.043 nan 8.370 nan 0.000 0.492 295 C N 1.734 121.013 119.300 -0.035 0.000 2.629 295 C HA 0.282 4.742 4.460 0.000 0.000 0.410 295 C C -0.802 174.159 174.990 -0.048 0.000 1.339 295 C CA -1.186 57.801 59.018 -0.050 0.000 1.810 295 C CB 0.528 28.235 27.740 -0.056 0.000 2.549 295 C HN 0.327 nan 8.230 nan 0.000 0.589 296 P HA -0.090 nan 4.420 nan 0.000 0.218 296 P C 0.974 178.247 177.300 -0.045 0.000 1.148 296 P CA 1.463 64.534 63.100 -0.048 0.000 0.822 296 P CB 0.011 31.677 31.700 -0.056 0.000 0.784 297 L N -2.069 119.117 121.223 -0.062 0.000 2.591 297 L HA 0.099 4.439 4.340 0.000 0.000 0.228 297 L C 0.740 177.600 176.870 -0.018 0.000 1.133 297 L CA -0.056 54.758 54.840 -0.043 0.000 0.880 297 L CB -0.417 41.598 42.059 -0.074 0.000 1.033 297 L HN -0.017 nan 8.230 nan 0.000 0.450 298 L N 0.691 121.902 121.223 -0.020 0.000 2.282 298 L HA 0.344 4.684 4.340 0.000 0.000 0.288 298 L C 0.852 177.719 176.870 -0.005 0.000 1.033 298 L CA -0.513 54.322 54.840 -0.008 0.000 0.807 298 L CB 1.554 43.607 42.059 -0.010 0.000 1.209 298 L HN 0.176 nan 8.230 nan 0.000 0.423 299 R N 0.000 120.500 120.500 0.000 0.000 2.786 299 R HA 0.000 4.340 4.340 0.000 0.000 0.208 299 R CA 0.000 56.100 56.100 0.000 0.000 0.921 299 R CB 0.000 30.302 30.300 0.003 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535