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 3l7z_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPLAYTTFEP DATA SEQUENCE GPPDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKXXXXXXXX XXVVGKLPLN YPVVTISVAK DATA SEQUENCE VDKYLVVDPD LDEESIMDAK ISFSYTPDLK IVGIQKSGKG SMSLQDIDQA DATA SEQUENCE ENTARSTAVK LLEELKKHLG I 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 S N 1.398 117.090 115.700 -0.013 0.000 2.519 2 S HA 0.530 5.000 4.470 -0.000 0.000 0.320 2 S C -0.966 173.627 174.600 -0.012 0.000 1.179 2 S CA 0.031 58.223 58.200 -0.014 0.000 1.173 2 S CB -0.790 62.401 63.200 -0.014 0.000 1.224 2 S HN 0.472 nan 8.310 nan 0.000 0.542 3 S N 3.544 119.237 115.700 -0.012 0.000 2.621 3 S HA 0.432 4.901 4.470 -0.000 0.000 0.302 3 S C -0.120 174.475 174.600 -0.009 0.000 1.093 3 S CA -0.877 57.318 58.200 -0.009 0.000 1.017 3 S CB 1.507 64.703 63.200 -0.008 0.000 1.077 3 S HN 0.689 nan 8.310 nan 0.000 0.517 4 T N 4.209 118.760 114.554 -0.005 0.000 2.831 4 T HA 0.166 4.516 4.350 -0.000 0.000 0.291 4 T C -2.188 172.511 174.700 -0.002 0.000 0.981 4 T CA -0.501 61.597 62.100 -0.003 0.000 1.174 4 T CB -0.602 68.266 68.868 0.000 0.000 0.929 4 T HN 0.331 nan 8.240 nan 0.000 0.532 5 P HA 0.217 nan 4.420 nan 0.000 0.264 5 P C 0.685 177.989 177.300 0.007 0.000 1.183 5 P CA 0.185 63.285 63.100 -0.000 0.000 0.763 5 P CB 0.370 32.070 31.700 -0.001 0.000 0.807 6 S N 1.335 117.041 115.700 0.009 0.000 2.456 6 S HA 0.223 4.692 4.470 -0.000 0.000 0.224 6 S C 1.021 175.632 174.600 0.018 0.000 1.035 6 S CA 0.988 59.195 58.200 0.012 0.000 0.940 6 S CB -0.463 62.742 63.200 0.009 0.000 0.799 6 S HN 0.739 nan 8.310 nan 0.000 0.508 7 N N 0.117 118.833 118.700 0.028 0.000 2.976 7 N HA 0.574 5.314 4.740 -0.000 0.000 0.249 7 N C -0.309 175.238 175.510 0.062 0.000 1.258 7 N CA 0.138 53.210 53.050 0.036 0.000 0.864 7 N CB 0.440 nan 38.487 nan 0.000 1.551 7 N HN 0.158 nan 8.380 nan 0.000 0.607 8 Q N 0.515 120.359 119.800 0.074 0.000 6.506 8 Q HA -0.012 4.328 4.340 -0.000 0.000 0.309 8 Q C -0.828 175.204 176.000 0.054 0.000 0.928 8 Q CA 0.668 56.501 55.803 0.050 0.000 0.567 8 Q CB -0.295 28.463 28.738 0.034 0.000 0.614 8 Q HN 1.057 nan 8.270 nan 0.000 0.754 9 N N -0.186 118.559 118.700 0.075 0.000 2.411 9 N HA -0.194 4.546 4.740 -0.000 0.000 0.286 9 N C -0.602 174.939 175.510 0.050 0.000 1.382 9 N CA 0.624 53.723 53.050 0.082 0.000 0.630 9 N CB -0.764 37.775 38.487 0.086 0.000 0.904 9 N HN 0.329 nan 8.380 nan 0.000 0.516 10 I N 2.577 123.170 120.570 0.039 0.000 2.281 10 I HA 0.565 4.735 4.170 -0.000 0.000 0.293 10 I C 0.634 176.766 176.117 0.025 0.000 1.085 10 I CA -0.375 60.941 61.300 0.027 0.000 1.257 10 I CB 0.402 38.413 38.000 0.018 0.000 1.430 10 I HN 0.496 nan 8.210 nan 0.000 0.489 11 I N 8.307 128.892 120.570 0.025 0.000 2.496 11 I HA 0.542 4.712 4.170 -0.000 0.000 0.285 11 I C -1.777 174.347 176.117 0.011 0.000 1.080 11 I CA -1.910 59.402 61.300 0.020 0.000 1.404 11 I CB 1.103 39.116 38.000 0.023 0.000 1.403 11 I HN 0.537 nan 8.210 nan 0.000 0.539 12 P HA 0.077 nan 4.420 nan 0.000 0.269 12 P C 0.737 178.035 177.300 -0.003 0.000 1.209 12 P CA -0.155 62.945 63.100 -0.000 0.000 0.776 12 P CB 0.555 32.252 31.700 -0.005 0.000 0.876 13 I N 3.482 124.051 120.570 -0.002 0.000 2.163 13 I HA -0.252 3.917 4.170 -0.000 0.000 0.243 13 I C 2.311 178.421 176.117 -0.012 0.000 1.085 13 I CA 1.746 63.044 61.300 -0.003 0.000 1.347 13 I CB -0.942 37.059 38.000 0.000 0.000 1.044 13 I HN 0.348 nan 8.210 nan 0.000 0.408 14 I N -0.081 120.480 120.570 -0.015 0.000 2.454 14 I HA -0.149 4.021 4.170 -0.000 0.000 0.254 14 I C 1.984 178.080 176.117 -0.036 0.000 1.156 14 I CA 1.684 62.971 61.300 -0.023 0.000 1.433 14 I CB -1.306 36.682 38.000 -0.020 0.000 1.082 14 I HN 0.293 nan 8.210 nan 0.000 0.432 15 K N 0.332 120.713 120.400 -0.032 0.000 2.765 15 K HA 0.301 4.621 4.320 -0.000 0.000 0.246 15 K C 0.743 177.315 176.600 -0.045 0.000 1.254 15 K CA 0.459 56.721 56.287 -0.042 0.000 1.219 15 K CB -0.169 32.313 32.500 -0.029 0.000 1.747 15 K HN 0.691 nan 8.250 nan 0.000 0.372 16 K N -1.255 119.108 120.400 -0.061 0.000 1.730 16 K HA -0.061 4.259 4.320 -0.000 0.000 0.106 16 K C 1.389 177.952 176.600 -0.061 0.000 2.380 16 K CA 0.918 57.174 56.287 -0.052 0.000 1.129 16 K CB -0.558 31.935 32.500 -0.011 0.000 2.650 16 K HN 0.034 nan 8.250 nan 0.000 0.393 17 E N 1.201 121.373 120.200 -0.047 0.000 2.107 17 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 17 E C 1.704 178.260 176.600 -0.074 0.000 0.982 17 E CA 1.893 58.268 56.400 -0.041 0.000 0.809 17 E CB -0.737 28.948 29.700 -0.024 0.000 0.756 17 E HN 0.607 nan 8.360 nan 0.000 0.459 18 S N -0.126 115.516 115.700 -0.097 0.000 2.458 18 S HA 0.077 4.547 4.470 -0.000 0.000 0.223 18 S C 2.184 176.650 174.600 -0.222 0.000 1.019 18 S CA 0.770 58.895 58.200 -0.125 0.000 0.937 18 S CB -0.305 62.837 63.200 -0.096 0.000 0.788 18 S HN 0.510 nan 8.310 nan 0.000 0.511 19 I N 1.570 121.971 120.570 -0.281 0.000 2.286 19 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 19 I C 2.297 177.856 176.117 -0.931 0.000 1.115 19 I CA 0.885 61.866 61.300 -0.531 0.000 1.392 19 I CB -0.439 37.303 38.000 -0.430 0.000 1.065 19 I HN 0.214 nan 8.210 nan 0.000 0.418 20 V N -0.043 119.549 119.914 -0.535 0.000 2.548 20 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 20 V C 2.469 178.417 176.094 -0.243 0.000 1.055 20 V CA 1.775 63.861 62.300 -0.356 0.000 1.065 20 V CB -0.198 31.622 31.823 -0.005 0.000 0.681 20 V HN 0.352 nan 8.190 nan 0.000 0.462 21 S N -0.075 115.513 115.700 -0.187 0.000 2.423 21 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 21 S C 1.851 176.375 174.600 -0.128 0.000 1.014 21 S CA 1.172 59.311 58.200 -0.101 0.000 0.965 21 S CB -0.226 62.930 63.200 -0.073 0.000 0.785 21 S HN 0.452 nan 8.310 nan 0.000 0.495 22 L N -0.015 121.061 121.223 -0.245 0.000 2.056 22 L HA -0.049 4.290 4.340 -0.000 0.000 0.207 22 L C 2.030 178.827 176.870 -0.122 0.000 1.078 22 L CA 0.995 55.712 54.840 -0.204 0.000 0.749 22 L CB -0.513 41.379 42.059 -0.279 0.000 0.901 22 L HN 0.246 nan 8.230 nan 0.000 0.433 23 F N 0.411 120.191 119.950 -0.283 0.000 2.161 23 F HA -0.243 4.283 4.527 -0.000 0.000 0.300 23 F C 2.589 178.212 175.800 -0.296 0.000 1.089 23 F CA 1.361 59.063 58.000 -0.497 0.000 1.282 23 F CB -0.970 37.269 39.000 -1.267 0.000 1.010 23 F HN 0.224 nan 8.300 nan 0.000 0.485 24 E N 1.067 121.290 120.200 0.038 0.000 2.171 24 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 24 E C 1.401 178.078 176.600 0.129 0.000 0.997 24 E CA 1.590 58.100 56.400 0.182 0.000 0.810 24 E CB -0.092 29.690 29.700 0.138 0.000 0.738 24 E HN 0.486 nan 8.360 nan 0.000 0.467 25 K N -1.435 119.008 120.400 0.072 0.000 2.372 25 K HA 0.245 4.565 4.320 -0.000 0.000 0.200 25 K C 0.914 177.551 176.600 0.062 0.000 1.022 25 K CA 0.437 56.759 56.287 0.058 0.000 1.125 25 K CB 0.919 33.437 32.500 0.030 0.000 0.855 25 K HN 0.166 nan 8.250 nan 0.000 0.524 26 G N 1.878 110.729 108.800 0.085 0.000 2.143 26 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 26 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 26 G C -0.186 174.758 174.900 0.073 0.000 0.991 26 G CA 0.344 45.494 45.100 0.084 0.000 0.689 26 G HN 0.482 nan 8.290 nan 0.000 0.522 27 I N -0.688 119.926 120.570 0.073 0.000 2.785 27 I HA 0.729 4.899 4.170 -0.000 0.000 0.302 27 I C 0.331 176.493 176.117 0.076 0.000 1.069 27 I CA -1.504 59.831 61.300 0.058 0.000 1.045 27 I CB 1.367 39.382 38.000 0.024 0.000 1.236 27 I HN 0.097 nan 8.210 nan 0.000 0.429 28 R N 2.961 123.502 120.500 0.068 0.000 2.875 28 R HA 0.305 4.645 4.340 -0.000 0.000 0.251 28 R C 0.665 176.959 176.300 -0.011 0.000 1.123 28 R CA -0.609 55.526 56.100 0.058 0.000 1.064 28 R CB 1.333 31.708 30.300 0.125 0.000 1.205 28 R HN 0.641 nan 8.270 nan 0.000 0.503 29 Q N 0.538 120.313 119.800 -0.043 0.000 2.170 29 Q HA -0.185 4.155 4.340 -0.000 0.000 0.203 29 Q C 0.619 176.605 176.000 -0.023 0.000 0.976 29 Q CA 1.899 57.672 55.803 -0.051 0.000 0.858 29 Q CB -0.141 28.556 28.738 -0.068 0.000 0.907 29 Q HN 0.611 nan 8.270 nan 0.000 0.433 30 D N -0.347 120.049 120.400 -0.006 0.000 2.363 30 D HA 0.040 4.680 4.640 -0.000 0.000 0.220 30 D C 1.278 177.581 176.300 0.004 0.000 0.994 30 D CA 0.976 54.976 54.000 -0.000 0.000 0.890 30 D CB 0.296 41.099 40.800 0.004 0.000 0.906 30 D HN 0.502 nan 8.370 nan 0.000 0.530 31 G N 0.886 109.689 108.800 0.006 0.000 2.238 31 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 31 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 31 G C 0.434 175.345 174.900 0.019 0.000 0.996 31 G CA 0.025 45.130 45.100 0.009 0.000 0.632 31 G HN 0.715 nan 8.290 nan 0.000 0.503 32 R N 0.887 121.402 120.500 0.025 0.000 2.637 32 R HA 0.652 4.992 4.340 -0.000 0.000 0.269 32 R C 0.033 176.356 176.300 0.039 0.000 1.089 32 R CA -0.444 55.675 56.100 0.031 0.000 1.177 32 R CB 0.757 31.076 30.300 0.032 0.000 1.091 32 R HN 0.025 nan 8.270 nan 0.000 0.540 33 K N 1.463 121.886 120.400 0.038 0.000 2.138 33 K HA 0.084 4.404 4.320 -0.000 0.000 0.251 33 K C 1.510 178.133 176.600 0.037 0.000 1.015 33 K CA -0.286 56.025 56.287 0.040 0.000 0.917 33 K CB 0.542 33.062 32.500 0.034 0.000 1.021 33 K HN 0.624 nan 8.250 nan 0.000 0.485 34 L N 0.731 121.971 121.223 0.029 0.000 2.261 34 L HA -0.193 4.147 4.340 -0.000 0.000 0.216 34 L C 1.963 178.829 176.870 -0.007 0.000 1.114 34 L CA 1.645 56.479 54.840 -0.010 0.000 0.777 34 L CB -0.837 41.200 42.059 -0.035 0.000 0.910 34 L HN 0.748 nan 8.230 nan 0.000 0.440 35 T N -5.802 108.763 114.554 0.019 0.000 3.040 35 T HA 0.097 4.447 4.350 -0.000 0.000 0.250 35 T C 0.490 175.232 174.700 0.070 0.000 1.058 35 T CA -0.457 61.665 62.100 0.036 0.000 0.988 35 T CB -0.089 68.797 68.868 0.031 0.000 0.993 35 T HN -0.000 nan 8.240 nan 0.000 0.519 36 D N 1.736 122.173 120.400 0.061 0.000 2.351 36 D HA 0.253 4.893 4.640 -0.000 0.000 0.251 36 D C -0.530 175.836 176.300 0.110 0.000 1.137 36 D CA -0.265 53.789 54.000 0.090 0.000 0.879 36 D CB 0.407 41.245 40.800 0.062 0.000 1.181 36 D HN 0.242 nan 8.370 nan 0.000 0.448 37 Y N 1.401 121.706 120.300 0.009 0.000 2.379 37 Y HA 0.077 4.627 4.550 -0.000 0.000 0.337 37 Y C 1.528 177.433 175.900 0.009 0.000 1.238 37 Y CA 0.236 58.342 58.100 0.010 0.000 1.405 37 Y CB 0.669 39.134 38.460 0.009 0.000 1.310 37 Y HN 0.132 nan 8.280 nan 0.000 0.569 38 R N 3.097 123.631 120.500 0.057 0.000 2.738 38 R HA 0.150 4.490 4.340 -0.000 0.000 0.268 38 R C -2.322 174.042 176.300 0.106 0.000 1.062 38 R CA -1.482 54.650 56.100 0.053 0.000 1.158 38 R CB -0.306 29.991 30.300 -0.005 0.000 1.046 38 R HN 0.408 nan 8.270 nan 0.000 0.493 39 P HA -0.094 nan 4.420 nan 0.000 0.262 39 P C -1.177 176.156 177.300 0.055 0.000 1.182 39 P CA 0.280 63.417 63.100 0.062 0.000 0.761 39 P CB 0.404 32.129 31.700 0.041 0.000 0.795 40 L N 3.097 124.352 121.223 0.053 0.000 2.325 40 L HA 0.616 4.956 4.340 -0.000 0.000 0.281 40 L C -0.434 176.396 176.870 -0.067 0.000 1.004 40 L CA -0.207 54.633 54.840 -0.000 0.000 0.823 40 L CB 1.762 43.822 42.059 0.000 0.000 1.236 40 L HN 0.227 nan 8.230 nan 0.000 0.415 41 S N 5.848 121.475 115.700 -0.121 0.000 2.473 41 S HA 0.796 5.266 4.470 -0.000 0.000 0.307 41 S C -0.816 173.623 174.600 -0.268 0.000 1.094 41 S CA -0.559 57.548 58.200 -0.155 0.000 1.070 41 S CB 0.690 63.860 63.200 -0.051 0.000 1.019 41 S HN 0.554 nan 8.310 nan 0.000 0.480 42 I N 4.013 124.359 120.570 -0.373 0.000 2.468 42 I HA 0.270 4.440 4.170 -0.000 0.000 0.284 42 I C -0.622 175.467 176.117 -0.046 0.000 1.038 42 I CA -0.452 60.700 61.300 -0.247 0.000 1.083 42 I CB 2.310 40.098 38.000 -0.353 0.000 1.223 42 I HN 0.505 nan 8.210 nan 0.000 0.443 43 T N 6.991 121.531 114.554 -0.023 0.000 2.929 43 T HA 0.485 4.835 4.350 -0.000 0.000 0.331 43 T C 0.115 174.865 174.700 0.083 0.000 1.120 43 T CA -0.465 61.666 62.100 0.052 0.000 0.973 43 T CB 0.228 69.135 68.868 0.065 0.000 1.036 43 T HN 0.264 nan 8.240 nan 0.000 0.502 44 L N 2.498 123.773 121.223 0.088 0.000 2.439 44 L HA 0.256 4.596 4.340 -0.000 0.000 0.269 44 L C 0.914 177.846 176.870 0.104 0.000 1.179 44 L CA -0.226 54.667 54.840 0.089 0.000 0.828 44 L CB 0.014 42.120 42.059 0.078 0.000 1.106 44 L HN 0.694 nan 8.230 nan 0.000 0.467 45 D N 0.416 120.874 120.400 0.097 0.000 2.746 45 D HA -0.298 4.342 4.640 -0.000 0.000 0.241 45 D C 0.202 176.567 176.300 0.109 0.000 1.140 45 D CA 0.750 54.799 54.000 0.082 0.000 0.707 45 D CB -0.694 40.135 40.800 0.049 0.000 1.034 45 D HN 0.556 nan 8.370 nan 0.000 0.423 46 Y N 0.609 120.917 120.300 0.012 0.000 2.230 46 Y HA 0.386 4.935 4.550 -0.000 0.000 0.294 46 Y C 1.428 177.330 175.900 0.003 0.000 1.120 46 Y CA 1.043 59.149 58.100 0.010 0.000 1.129 46 Y CB 0.040 38.508 38.460 0.013 0.000 1.040 46 Y HN 0.283 nan 8.280 nan 0.000 0.519 47 A N 1.941 124.835 122.820 0.124 0.000 2.376 47 A HA 0.193 4.513 4.320 -0.000 0.000 0.298 47 A C 0.901 178.477 177.584 -0.013 0.000 1.271 47 A CA -0.473 51.577 52.037 0.022 0.000 0.926 47 A CB 0.094 19.129 19.000 0.057 0.000 1.141 47 A HN 0.400 nan 8.150 nan 0.000 0.539 48 K N 1.960 122.327 120.400 -0.055 0.000 2.296 48 K HA -0.015 4.305 4.320 -0.000 0.000 0.200 48 K C 0.931 177.516 176.600 -0.026 0.000 1.048 48 K CA 0.953 57.215 56.287 -0.042 0.000 0.966 48 K CB 0.178 32.642 32.500 -0.060 0.000 0.754 48 K HN 0.646 nan 8.250 nan 0.000 0.466 49 K N 0.656 121.040 120.400 -0.028 0.000 2.404 49 K HA 0.147 4.467 4.320 -0.000 0.000 0.194 49 K C 0.493 177.085 176.600 -0.014 0.000 1.023 49 K CA -0.137 56.137 56.287 -0.021 0.000 1.094 49 K CB 0.603 33.087 32.500 -0.027 0.000 0.841 49 K HN -0.007 nan 8.250 nan 0.000 0.523 50 A N 1.376 124.190 122.820 -0.009 0.000 2.340 50 A HA 0.101 4.421 4.320 -0.000 0.000 0.268 50 A C 0.262 177.849 177.584 0.006 0.000 1.100 50 A CA -0.410 51.627 52.037 0.001 0.000 0.803 50 A CB 0.420 19.425 19.000 0.008 0.000 1.043 50 A HN 0.031 nan 8.150 nan 0.000 0.488 51 D N 0.721 121.126 120.400 0.009 0.000 2.218 51 D HA 0.153 4.793 4.640 -0.000 0.000 0.204 51 D C 0.854 177.150 176.300 -0.005 0.000 0.976 51 D CA 2.136 56.134 54.000 -0.004 0.000 0.853 51 D CB 0.071 40.864 40.800 -0.012 0.000 0.939 51 D HN 0.792 nan 8.370 nan 0.000 0.481 52 G N -1.021 107.785 108.800 0.010 0.000 2.752 52 G HA2 0.497 4.457 3.960 -0.000 0.000 0.298 52 G HA3 0.497 4.457 3.960 -0.000 0.000 0.298 52 G C -1.169 173.755 174.900 0.040 0.000 1.434 52 G CA -0.383 44.731 45.100 0.022 0.000 1.004 52 G HN 0.092 nan 8.290 nan 0.000 0.560 53 S N -0.501 115.232 115.700 0.055 0.000 2.607 53 S HA 0.959 5.429 4.470 -0.000 0.000 0.273 53 S C -0.578 174.069 174.600 0.079 0.000 1.148 53 S CA -0.386 57.856 58.200 0.070 0.000 0.833 53 S CB 2.136 65.386 63.200 0.084 0.000 1.130 53 S HN 2.353 nan 8.310 nan 0.000 0.470 54 A N 0.703 123.565 122.820 0.070 0.000 2.459 54 A HA 0.722 5.042 4.320 -0.000 0.000 0.296 54 A C -1.596 175.988 177.584 -0.000 0.000 1.039 54 A CA -0.579 51.484 52.037 0.044 0.000 0.698 54 A CB 1.388 20.408 19.000 0.033 0.000 1.261 54 A HN 1.154 nan 8.150 nan 0.000 0.405 55 L N 3.430 124.614 121.223 -0.065 0.000 2.264 55 L HA 0.632 4.972 4.340 -0.000 0.000 0.287 55 L C -1.031 175.749 176.870 -0.150 0.000 1.039 55 L CA -0.234 54.488 54.840 -0.197 0.000 0.829 55 L CB 1.285 43.011 42.059 -0.555 0.000 1.211 55 L HN 0.436 nan 8.230 nan 0.000 0.427 56 V N 5.629 125.478 119.914 -0.107 0.000 2.370 56 V HA 0.374 4.494 4.120 -0.000 0.000 0.279 56 V C -0.045 175.998 176.094 -0.085 0.000 1.029 56 V CA -0.661 61.583 62.300 -0.094 0.000 0.870 56 V CB 1.300 33.086 31.823 -0.062 0.000 0.984 56 V HN 0.630 nan 8.190 nan 0.000 0.451 57 K N 5.234 125.582 120.400 -0.087 0.000 2.263 57 K HA 0.567 4.887 4.320 -0.000 0.000 0.272 57 K C -1.011 175.565 176.600 -0.040 0.000 1.033 57 K CA -0.603 55.649 56.287 -0.059 0.000 0.884 57 K CB 1.681 34.150 32.500 -0.053 0.000 1.107 57 K HN 0.422 nan 8.250 nan 0.000 0.460 58 L N 3.394 124.601 121.223 -0.026 0.000 2.353 58 L HA 0.373 4.713 4.340 -0.000 0.000 0.270 58 L C 0.483 177.345 176.870 -0.013 0.000 1.003 58 L CA 0.603 55.442 54.840 -0.002 0.000 0.862 58 L CB 0.770 42.840 42.059 0.018 0.000 1.221 58 L HN 0.904 nan 8.230 nan 0.000 0.430 59 G N 3.208 112.006 108.800 -0.003 0.000 2.565 59 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.295 59 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.295 59 G C 0.685 175.579 174.900 -0.009 0.000 1.165 59 G CA 0.690 45.786 45.100 -0.007 0.000 0.977 59 G HN 1.037 nan 8.290 nan 0.000 0.546 60 T N -1.698 112.850 114.554 -0.011 0.000 3.086 60 T HA 0.423 4.773 4.350 -0.000 0.000 0.250 60 T C 0.962 175.657 174.700 -0.009 0.000 1.074 60 T CA 1.340 63.438 62.100 -0.003 0.000 0.988 60 T CB 0.085 68.960 68.868 0.011 0.000 0.988 60 T HN 0.789 nan 8.240 nan 0.000 0.530 61 T N 3.295 117.830 114.554 -0.032 0.000 2.779 61 T HA 0.455 4.805 4.350 -0.000 0.000 0.296 61 T C -0.479 174.200 174.700 -0.035 0.000 0.938 61 T CA -0.233 61.836 62.100 -0.051 0.000 1.119 61 T CB 0.618 69.425 68.868 -0.101 0.000 0.891 61 T HN 0.344 nan 8.240 nan 0.000 0.526 62 M N 4.490 124.079 119.600 -0.018 0.000 2.243 62 M HA 0.582 5.062 4.480 -0.000 0.000 0.324 62 M C -1.722 174.577 176.300 -0.003 0.000 1.031 62 M CA -0.680 54.607 55.300 -0.021 0.000 0.949 62 M CB 1.047 33.636 32.600 -0.018 0.000 1.615 62 M HN 0.340 nan 8.290 nan 0.000 0.430 63 V N 5.426 125.331 119.914 -0.014 0.000 2.686 63 V HA 0.557 4.677 4.120 -0.000 0.000 0.306 63 V C -1.358 174.742 176.094 0.010 0.000 1.065 63 V CA -0.821 61.490 62.300 0.019 0.000 0.894 63 V CB 2.011 33.844 31.823 0.016 0.000 1.004 63 V HN 0.784 nan 8.190 nan 0.000 0.424 64 L N 4.334 125.593 121.223 0.059 0.000 2.356 64 L HA 0.969 5.309 4.340 -0.000 0.000 0.277 64 L C -0.112 176.814 176.870 0.093 0.000 0.996 64 L CA -0.237 54.634 54.840 0.051 0.000 0.822 64 L CB 1.481 43.573 42.059 0.054 0.000 1.256 64 L HN 0.814 nan 8.230 nan 0.000 0.413 65 A N 3.367 126.229 122.820 0.070 0.000 2.343 65 A HA 0.917 5.237 4.320 -0.000 0.000 0.316 65 A C -0.284 177.335 177.584 0.059 0.000 1.104 65 A CA 0.030 52.114 52.037 0.079 0.000 0.768 65 A CB 1.282 20.330 19.000 0.079 0.000 1.213 65 A HN 0.943 nan 8.150 nan 0.000 0.456 66 G N 0.556 109.383 108.800 0.045 0.000 2.571 66 G HA2 0.653 4.613 3.960 -0.000 0.000 0.304 66 G HA3 0.653 4.613 3.960 -0.000 0.000 0.304 66 G C -0.414 174.517 174.900 0.052 0.000 1.314 66 G CA -0.091 45.029 45.100 0.033 0.000 0.975 66 G HN 1.129 nan 8.290 nan 0.000 0.485 67 T N -1.393 113.193 114.554 0.053 0.000 2.888 67 T HA 0.758 5.108 4.350 -0.000 0.000 0.284 67 T C -0.616 174.134 174.700 0.083 0.000 1.017 67 T CA -0.905 61.242 62.100 0.077 0.000 1.022 67 T CB 2.381 71.278 68.868 0.049 0.000 1.013 67 T HN 0.365 nan 8.240 nan 0.000 0.465 68 K N 1.740 122.233 120.400 0.154 0.000 2.578 68 K HA 0.614 4.934 4.320 -0.000 0.000 0.250 68 K C -1.639 175.136 176.600 0.292 0.000 0.955 68 K CA -0.561 55.822 56.287 0.162 0.000 0.825 68 K CB 1.091 33.643 32.500 0.086 0.000 1.151 68 K HN 0.502 nan 8.250 nan 0.000 0.432 69 L N 2.401 123.760 121.223 0.227 0.000 2.325 69 L HA 0.556 4.896 4.340 -0.000 0.000 0.279 69 L C -0.113 177.015 176.870 0.430 0.000 1.054 69 L CA 0.085 55.114 54.840 0.315 0.000 0.804 69 L CB 1.481 43.621 42.059 0.135 0.000 1.200 69 L HN 0.644 nan 8.230 nan 0.000 0.436 70 E N 1.848 122.339 120.200 0.485 0.000 2.449 70 E HA 0.538 4.888 4.350 -0.000 0.000 0.278 70 E C -1.404 175.276 176.600 0.134 0.000 0.992 70 E CA -0.788 55.806 56.400 0.323 0.000 0.807 70 E CB 2.480 32.370 29.700 0.317 0.000 1.350 70 E HN 0.322 nan 8.360 nan 0.000 0.462 71 I N 2.082 122.606 120.570 -0.076 0.000 2.328 71 I HA 0.310 4.480 4.170 -0.000 0.000 0.287 71 I C -0.514 175.529 176.117 -0.123 0.000 1.012 71 I CA -0.217 60.928 61.300 -0.258 0.000 1.195 71 I CB 0.687 38.436 38.000 -0.418 0.000 1.350 71 I HN 0.256 nan 8.210 nan 0.000 0.464 72 D N 4.048 124.378 120.400 -0.116 0.000 2.687 72 D HA 0.324 4.964 4.640 -0.000 0.000 0.264 72 D C -0.477 175.751 176.300 -0.121 0.000 1.091 72 D CA -0.635 53.317 54.000 -0.080 0.000 1.123 72 D CB 1.831 42.603 40.800 -0.047 0.000 1.407 72 D HN 0.009 nan 8.370 nan 0.000 0.591 73 K N 1.266 121.605 120.400 -0.102 0.000 2.205 73 K HA 0.430 4.750 4.320 -0.000 0.000 0.279 73 K C -2.197 174.284 176.600 -0.199 0.000 1.027 73 K CA -1.311 54.910 56.287 -0.110 0.000 0.932 73 K CB 0.970 33.440 32.500 -0.050 0.000 1.032 73 K HN 0.364 nan 8.250 nan 0.000 0.466 74 P HA 0.147 nan 4.420 nan 0.000 0.275 74 P C -0.536 176.666 177.300 -0.163 0.000 1.227 74 P CA -0.369 62.575 63.100 -0.259 0.000 0.781 74 P CB 0.265 31.877 31.700 -0.146 0.000 0.906 75 Y N 0.569 120.852 120.300 -0.028 0.000 2.321 75 Y HA -0.040 4.510 4.550 0.000 0.000 0.353 75 Y C 2.204 178.093 175.900 -0.018 0.000 1.276 75 Y CA 0.177 58.264 58.100 -0.022 0.000 1.545 75 Y CB -0.570 37.875 38.460 -0.024 0.000 1.377 75 Y HN 0.419 nan 8.280 nan 0.000 0.650 76 E N -0.252 120.055 120.200 0.178 0.000 2.160 76 E HA -0.128 4.221 4.350 -0.000 0.000 0.195 76 E C -0.409 176.238 176.600 0.078 0.000 0.991 76 E CA 1.242 57.694 56.400 0.086 0.000 0.810 76 E CB -0.188 29.543 29.700 0.051 0.000 0.742 76 E HN 0.433 nan 8.360 nan 0.000 0.466 77 D N 1.674 122.142 120.400 0.114 0.000 2.343 77 D HA 0.002 4.641 4.640 -0.000 0.000 0.255 77 D C -0.314 176.039 176.300 0.089 0.000 1.187 77 D CA 0.324 54.378 54.000 0.090 0.000 0.875 77 D CB 0.759 41.611 40.800 0.087 0.000 1.136 77 D HN 0.130 nan 8.370 nan 0.000 0.469 78 T N 1.028 115.610 114.554 0.047 0.000 1.304 78 T HA -0.119 4.231 4.350 -0.000 0.000 0.701 78 T C -1.862 172.843 174.700 0.009 0.000 0.997 78 T CA -0.775 61.340 62.100 0.024 0.000 3.627 78 T CB -0.267 68.610 68.868 0.016 0.000 1.943 78 T HN 0.286 nan 8.240 nan 0.000 0.378 79 P HA 0.181 nan 4.420 nan 0.000 0.255 79 P C -0.062 177.222 177.300 -0.028 0.000 1.427 79 P CA -0.180 62.907 63.100 -0.022 0.000 0.863 79 P CB -0.244 31.447 31.700 -0.015 0.000 1.444 80 N N -0.558 118.130 118.700 -0.021 0.000 2.338 80 N HA 0.147 4.887 4.740 -0.000 0.000 0.251 80 N C -0.029 175.468 175.510 -0.022 0.000 1.199 80 N CA -0.169 52.870 53.050 -0.019 0.000 0.879 80 N CB 0.516 38.996 38.487 -0.011 0.000 1.159 80 N HN 0.175 nan 8.380 nan 0.000 0.514 81 Q N -0.973 118.806 119.800 -0.035 0.000 2.456 81 Q HA 0.533 4.873 4.340 -0.000 0.000 0.283 81 Q C 0.089 176.051 176.000 -0.063 0.000 1.084 81 Q CA -1.096 54.684 55.803 -0.039 0.000 0.801 81 Q CB 2.000 30.718 28.738 -0.033 0.000 1.434 81 Q HN 0.222 nan 8.270 nan 0.000 0.419 82 G N 0.632 109.402 108.800 -0.049 0.000 2.504 82 G HA2 0.288 4.248 3.960 -0.000 0.000 0.257 82 G HA3 0.288 4.248 3.960 -0.000 0.000 0.257 82 G C -0.406 174.421 174.900 -0.122 0.000 1.451 82 G CA -0.235 44.830 45.100 -0.058 0.000 1.059 82 G HN 0.494 nan 8.290 nan 0.000 0.550 83 N N -1.081 117.539 118.700 -0.133 0.000 2.225 83 N HA 0.484 5.224 4.740 -0.000 0.000 0.298 83 N C -1.723 173.687 175.510 -0.167 0.000 1.076 83 N CA -0.461 52.476 53.050 -0.189 0.000 0.792 83 N CB 2.446 40.748 38.487 -0.309 0.000 1.498 83 N HN 0.317 nan 8.380 nan 0.000 0.474 84 L N 2.345 123.484 121.223 -0.141 0.000 2.376 84 L HA 0.643 4.983 4.340 -0.000 0.000 0.275 84 L C -1.467 175.320 176.870 -0.138 0.000 0.987 84 L CA -0.367 54.398 54.840 -0.125 0.000 0.828 84 L CB 0.915 42.934 42.059 -0.065 0.000 1.249 84 L HN 0.496 nan 8.230 nan 0.000 0.409 85 I N 6.058 126.515 120.570 -0.188 0.000 2.439 85 I HA 0.420 4.589 4.170 -0.000 0.000 0.283 85 I C -0.824 175.308 176.117 0.025 0.000 1.023 85 I CA -0.800 60.415 61.300 -0.141 0.000 1.100 85 I CB 1.912 39.671 38.000 -0.401 0.000 1.238 85 I HN 0.221 nan 8.210 nan 0.000 0.445 86 V N 4.890 124.837 119.914 0.054 0.000 2.394 86 V HA 0.402 4.522 4.120 -0.000 0.000 0.282 86 V C -0.240 175.928 176.094 0.122 0.000 1.031 86 V CA -0.563 61.792 62.300 0.092 0.000 0.881 86 V CB 1.497 33.356 31.823 0.061 0.000 0.982 86 V HN 0.714 nan 8.190 nan 0.000 0.451 87 N N 4.112 122.910 118.700 0.164 0.000 2.491 87 N HA 0.496 5.236 4.740 -0.000 0.000 0.274 87 N C -1.236 174.365 175.510 0.152 0.000 1.023 87 N CA -0.260 52.888 53.050 0.164 0.000 0.902 87 N CB 1.852 40.473 38.487 0.222 0.000 1.267 87 N HN 0.385 nan 8.380 nan 0.000 0.503 88 V N 2.714 122.679 119.914 0.084 0.000 2.483 88 V HA 0.517 4.637 4.120 -0.000 0.000 0.295 88 V C -0.067 176.000 176.094 -0.045 0.000 1.035 88 V CA -0.565 61.763 62.300 0.047 0.000 0.896 88 V CB 1.550 33.395 31.823 0.037 0.000 0.986 88 V HN 0.617 nan 8.190 nan 0.000 0.447 89 E N 3.663 123.769 120.200 -0.156 0.000 2.292 89 E HA 0.534 4.884 4.350 -0.000 0.000 0.272 89 E C -1.545 174.928 176.600 -0.212 0.000 0.881 89 E CA -0.744 55.487 56.400 -0.282 0.000 0.754 89 E CB 2.544 31.894 29.700 -0.584 0.000 1.201 89 E HN 0.519 nan 8.360 nan 0.000 0.425 90 L N 4.160 125.300 121.223 -0.138 0.000 2.272 90 L HA 0.376 4.716 4.340 -0.000 0.000 0.284 90 L C -0.368 176.519 176.870 0.028 0.000 1.045 90 L CA -0.449 54.390 54.840 -0.002 0.000 0.842 90 L CB 0.130 42.097 42.059 -0.153 0.000 1.224 90 L HN 0.335 nan 8.230 nan 0.000 0.430 91 L N 5.064 126.339 121.223 0.088 0.000 2.417 91 L HA 0.211 4.551 4.340 -0.000 0.000 0.268 91 L C -1.288 175.710 176.870 0.214 0.000 1.158 91 L CA -1.515 53.377 54.840 0.087 0.000 0.819 91 L CB 0.588 42.694 42.059 0.079 0.000 1.112 91 L HN 0.355 nan 8.230 nan 0.000 0.458 92 P HA -0.076 nan 4.420 nan 0.000 0.251 92 P C 0.807 178.183 177.300 0.126 0.000 1.251 92 P CA 0.732 63.938 63.100 0.176 0.000 0.763 92 P CB 0.115 31.877 31.700 0.104 0.000 1.067 93 L N -2.966 118.333 121.223 0.127 0.000 2.685 93 L HA 0.413 4.753 4.340 -0.000 0.000 0.235 93 L C 1.955 178.868 176.870 0.071 0.000 1.070 93 L CA 0.547 55.436 54.840 0.080 0.000 0.888 93 L CB -0.257 41.855 42.059 0.090 0.000 1.203 93 L HN -0.135 nan 8.230 nan 0.000 0.499 94 A N -0.252 122.642 122.820 0.123 0.000 1.897 94 A HA -0.051 4.268 4.320 -0.000 0.000 0.215 94 A C 0.442 178.045 177.584 0.032 0.000 1.181 94 A CA 1.155 53.266 52.037 0.123 0.000 0.620 94 A CB -0.299 18.847 19.000 0.243 0.000 0.821 94 A HN 0.495 nan 8.150 nan 0.000 0.443 95 Y N -1.786 118.273 120.300 -0.402 0.000 2.524 95 Y HA 0.367 4.916 4.550 -0.000 0.000 0.347 95 Y C 1.403 177.024 175.900 -0.465 0.000 1.005 95 Y CA -0.456 57.230 58.100 -0.689 0.000 1.025 95 Y CB 1.230 38.708 38.460 -1.635 0.000 1.275 95 Y HN 0.095 nan 8.280 nan 0.000 0.460 96 T N 0.193 114.213 114.554 -0.891 0.000 2.699 96 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 96 T C 1.564 176.090 174.700 -0.290 0.000 1.036 96 T CA 2.576 64.357 62.100 -0.531 0.000 1.147 96 T CB -0.324 68.189 68.868 -0.592 0.000 0.862 96 T HN 0.830 nan 8.240 nan 0.000 0.446 97 T N -0.742 113.656 114.554 -0.259 0.000 3.100 97 T HA 0.196 4.546 4.350 -0.000 0.000 0.253 97 T C 0.448 175.317 174.700 0.280 0.000 1.118 97 T CA -0.322 61.807 62.100 0.049 0.000 1.058 97 T CB -0.420 68.534 68.868 0.143 0.000 0.953 97 T HN 0.021 nan 8.240 nan 0.000 0.515 98 F N 2.770 122.747 119.950 0.044 0.000 2.471 98 F HA 0.520 5.047 4.527 -0.000 0.000 0.353 98 F C 0.858 176.664 175.800 0.010 0.000 1.113 98 F CA -1.398 56.624 58.000 0.036 0.000 1.262 98 F CB 0.298 39.335 39.000 0.061 0.000 1.146 98 F HN 0.126 nan 8.300 nan 0.000 0.578 99 E N 3.206 123.495 120.200 0.149 0.000 2.277 99 E HA 0.395 4.745 4.350 -0.000 0.000 0.266 99 E C -2.264 174.355 176.600 0.031 0.000 0.901 99 E CA -1.778 54.664 56.400 0.069 0.000 0.782 99 E CB 1.507 31.228 29.700 0.035 0.000 1.228 99 E HN 0.232 nan 8.360 nan 0.000 0.424 100 P HA 0.332 nan 4.420 nan 0.000 0.274 100 P C 0.317 177.615 177.300 -0.005 0.000 1.260 100 P CA 0.076 63.184 63.100 0.014 0.000 0.793 100 P CB 0.500 32.213 31.700 0.021 0.000 1.048 101 G N -0.367 108.429 108.800 -0.006 0.000 2.447 101 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.220 101 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.220 101 G C -2.772 172.115 174.900 -0.022 0.000 1.261 101 G CA -0.508 44.586 45.100 -0.010 0.000 1.000 101 G HN 0.703 nan 8.290 nan 0.000 0.515 102 P HA 0.417 nan 4.420 nan 0.000 0.270 102 P C -2.389 174.886 177.300 -0.043 0.000 1.223 102 P CA -0.605 62.483 63.100 -0.021 0.000 0.785 102 P CB -0.704 30.988 31.700 -0.013 0.000 0.923 103 P HA -0.057 nan 4.420 nan 0.000 0.267 103 P C 0.339 177.601 177.300 -0.064 0.000 1.195 103 P CA 0.525 63.589 63.100 -0.060 0.000 0.773 103 P CB 0.244 31.923 31.700 -0.034 0.000 0.837 104 D N -0.260 120.087 120.400 -0.089 0.000 2.455 104 D HA 0.018 4.658 4.640 -0.000 0.000 0.228 104 D C 0.943 177.195 176.300 -0.079 0.000 1.070 104 D CA 0.198 54.138 54.000 -0.100 0.000 0.881 104 D CB 0.478 41.179 40.800 -0.165 0.000 1.087 104 D HN 0.594 nan 8.370 nan 0.000 0.498 105 E N -1.870 118.289 120.200 -0.068 0.000 3.008 105 E HA -0.197 4.153 4.350 -0.000 0.000 0.148 105 E C 0.493 177.066 176.600 -0.047 0.000 0.614 105 E CA 0.610 56.980 56.400 -0.050 0.000 2.773 105 E CB -1.479 28.192 29.700 -0.049 0.000 2.423 105 E HN 0.104 nan 8.360 nan 0.000 0.753 106 N N 1.275 119.937 118.700 -0.064 0.000 2.171 106 N HA -0.023 4.717 4.740 -0.000 0.000 0.184 106 N C 1.721 177.210 175.510 -0.035 0.000 1.021 106 N CA 1.495 54.520 53.050 -0.042 0.000 0.854 106 N CB -0.239 38.219 38.487 -0.049 0.000 0.994 106 N HN 0.332 nan 8.380 nan 0.000 0.426 107 A N 1.720 124.501 122.820 -0.065 0.000 1.902 107 A HA -0.060 4.259 4.320 -0.000 0.000 0.217 107 A C 2.325 179.893 177.584 -0.026 0.000 1.181 107 A CA 0.942 52.947 52.037 -0.053 0.000 0.623 107 A CB -0.667 18.281 19.000 -0.087 0.000 0.818 107 A HN 0.167 nan 8.150 nan 0.000 0.443 108 I N -0.782 119.772 120.570 -0.027 0.000 2.252 108 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 108 I C 2.581 178.693 176.117 -0.007 0.000 1.102 108 I CA 1.630 62.923 61.300 -0.011 0.000 1.385 108 I CB -0.316 37.676 38.000 -0.014 0.000 1.064 108 I HN 0.513 nan 8.210 nan 0.000 0.414 109 E N 1.439 121.632 120.200 -0.012 0.000 2.051 109 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 109 E C 2.402 179.000 176.600 -0.004 0.000 0.991 109 E CA 1.299 57.693 56.400 -0.010 0.000 0.799 109 E CB -0.047 29.645 29.700 -0.013 0.000 0.748 109 E HN 0.435 nan 8.360 nan 0.000 0.449 110 L N 0.436 121.659 121.223 0.001 0.000 2.043 110 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 110 L C 2.700 179.579 176.870 0.016 0.000 1.075 110 L CA 1.307 56.152 54.840 0.008 0.000 0.752 110 L CB -0.520 41.548 42.059 0.014 0.000 0.891 110 L HN 0.229 nan 8.230 nan 0.000 0.432 111 A N -0.198 122.633 122.820 0.018 0.000 1.858 111 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 111 A C 2.387 179.984 177.584 0.022 0.000 1.190 111 A CA 1.266 53.321 52.037 0.030 0.000 0.617 111 A CB -0.428 18.595 19.000 0.037 0.000 0.827 111 A HN 0.271 nan 8.150 nan 0.000 0.443 112 R N -0.487 120.020 120.500 0.012 0.000 2.081 112 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 112 R C 2.085 178.386 176.300 0.001 0.000 1.131 112 R CA 1.492 57.595 56.100 0.005 0.000 0.960 112 R CB -0.983 29.316 30.300 -0.002 0.000 0.856 112 R HN 0.429 nan 8.270 nan 0.000 0.436 113 V N 0.709 120.623 119.914 -0.002 0.000 2.358 113 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 113 V C 2.505 178.601 176.094 0.003 0.000 1.047 113 V CA 1.307 63.603 62.300 -0.007 0.000 1.035 113 V CB -0.289 31.525 31.823 -0.016 0.000 0.658 113 V HN 0.048 nan 8.190 nan 0.000 0.452 114 V N 0.342 120.264 119.914 0.014 0.000 2.427 114 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 114 V C 2.233 178.341 176.094 0.024 0.000 1.051 114 V CA 2.380 64.695 62.300 0.025 0.000 1.048 114 V CB -0.602 31.242 31.823 0.035 0.000 0.666 114 V HN 0.674 nan 8.190 nan 0.000 0.456 115 D N -0.126 120.286 120.400 0.020 0.000 2.092 115 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 115 D C 2.409 178.715 176.300 0.011 0.000 0.994 115 D CA 1.535 55.544 54.000 0.015 0.000 0.828 115 D CB -0.062 40.746 40.800 0.012 0.000 0.963 115 D HN 0.276 nan 8.370 nan 0.000 0.450 116 R N -0.239 120.265 120.500 0.007 0.000 2.081 116 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 116 R C 2.531 178.837 176.300 0.010 0.000 1.131 116 R CA 1.488 57.590 56.100 0.004 0.000 0.960 116 R CB -0.372 29.926 30.300 -0.004 0.000 0.856 116 R HN 0.300 nan 8.270 nan 0.000 0.436 117 S N 0.212 115.920 115.700 0.014 0.000 2.481 117 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 117 S C 1.899 176.525 174.600 0.043 0.000 0.996 117 S CA 0.626 58.842 58.200 0.025 0.000 0.942 117 S CB -0.104 63.111 63.200 0.025 0.000 0.768 117 S HN 0.203 nan 8.310 nan 0.000 0.520 118 L N 0.244 121.487 121.223 0.033 0.000 2.168 118 L HA 0.258 4.598 4.340 -0.000 0.000 0.203 118 L C 3.078 179.956 176.870 0.013 0.000 1.078 118 L CA 0.733 55.590 54.840 0.029 0.000 0.780 118 L CB -0.297 41.774 42.059 0.020 0.000 0.939 118 L HN 0.245 nan 8.230 nan 0.000 0.451 119 R N 0.441 120.946 120.500 0.008 0.000 2.062 119 R HA -0.141 4.198 4.340 -0.000 0.000 0.229 119 R C 1.624 177.929 176.300 0.009 0.000 1.128 119 R CA 1.977 58.078 56.100 0.000 0.000 0.960 119 R CB -0.003 30.297 30.300 0.001 0.000 0.855 119 R HN 0.267 nan 8.270 nan 0.000 0.432 120 D N -0.422 119.989 120.400 0.018 0.000 2.234 120 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 120 D C 1.769 178.098 176.300 0.049 0.000 0.962 120 D CA 1.325 55.341 54.000 0.026 0.000 0.855 120 D CB 0.142 40.953 40.800 0.020 0.000 0.951 120 D HN 0.259 nan 8.370 nan 0.000 0.500 121 S N 0.441 116.182 115.700 0.068 0.000 2.507 121 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 121 S C 0.840 175.533 174.600 0.154 0.000 0.988 121 S CA 0.262 58.545 58.200 0.138 0.000 0.944 121 S CB -0.193 63.109 63.200 0.171 0.000 0.762 121 S HN 0.049 nan 8.310 nan 0.000 0.526 122 K N -0.052 120.375 120.400 0.046 0.000 3.088 122 K HA -0.228 4.092 4.320 -0.000 0.000 0.273 122 K C 1.046 177.529 176.600 -0.196 0.000 1.111 122 K CA 0.812 57.077 56.287 -0.036 0.000 0.803 122 K CB -2.651 29.851 32.500 0.004 0.000 1.226 122 K HN 0.616 nan 8.250 nan 0.000 0.485 123 A N 0.182 122.915 122.820 -0.144 0.000 1.902 123 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 123 A C 1.102 178.539 177.584 -0.244 0.000 1.181 123 A CA 1.233 53.125 52.037 -0.242 0.000 0.623 123 A CB 0.056 19.052 19.000 -0.008 0.000 0.818 123 A HN 0.295 nan 8.150 nan 0.000 0.443 124 L N 0.408 121.538 121.223 -0.156 0.000 2.294 124 L HA 0.450 4.790 4.340 -0.000 0.000 0.283 124 L C -1.214 175.581 176.870 -0.125 0.000 1.015 124 L CA -0.750 53.998 54.840 -0.153 0.000 0.831 124 L CB 1.344 43.333 42.059 -0.116 0.000 1.217 124 L HN 0.087 nan 8.230 nan 0.000 0.420 125 D N 4.402 124.722 120.400 -0.134 0.000 2.344 125 D HA 0.129 4.769 4.640 -0.000 0.000 0.253 125 D C 1.026 177.284 176.300 -0.070 0.000 1.255 125 D CA 0.207 54.151 54.000 -0.094 0.000 0.894 125 D CB 0.927 41.672 40.800 -0.092 0.000 1.067 125 D HN 0.657 nan 8.370 nan 0.000 0.492 126 L N 2.601 123.793 121.223 -0.052 0.000 2.240 126 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 126 L C 2.533 179.388 176.870 -0.025 0.000 1.106 126 L CA 1.005 55.821 54.840 -0.040 0.000 0.793 126 L CB -0.344 41.692 42.059 -0.038 0.000 0.927 126 L HN 0.463 nan 8.230 nan 0.000 0.446 127 T N -3.069 111.471 114.554 -0.024 0.000 2.881 127 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 127 T C 1.676 176.372 174.700 -0.006 0.000 1.068 127 T CA 0.725 62.816 62.100 -0.015 0.000 1.131 127 T CB -0.160 68.700 68.868 -0.014 0.000 0.871 127 T HN 0.163 nan 8.240 nan 0.000 0.479 128 K N 0.992 121.386 120.400 -0.010 0.000 2.459 128 K HA 0.309 4.629 4.320 -0.000 0.000 0.193 128 K C 2.144 178.764 176.600 0.034 0.000 1.030 128 K CA 0.774 57.061 56.287 0.000 0.000 1.026 128 K CB -0.629 31.858 32.500 -0.023 0.000 0.809 128 K HN 0.558 nan 8.250 nan 0.000 0.504 129 L N 0.531 121.783 121.223 0.047 0.000 2.591 129 L HA 0.166 4.506 4.340 -0.000 0.000 0.228 129 L C 1.138 178.110 176.870 0.171 0.000 1.133 129 L CA 0.264 55.189 54.840 0.142 0.000 0.880 129 L CB -0.724 41.401 42.059 0.109 0.000 1.033 129 L HN -0.147 nan 8.230 nan 0.000 0.450 130 V N 0.609 120.565 119.914 0.071 0.000 2.521 130 V HA 0.116 4.236 4.120 -0.000 0.000 0.286 130 V C 1.648 177.757 176.094 0.025 0.000 1.034 130 V CA 0.448 62.760 62.300 0.020 0.000 1.045 130 V CB 0.808 32.629 31.823 -0.005 0.000 0.974 130 V HN 0.559 nan 8.190 nan 0.000 0.480 131 I N 3.434 123.980 120.570 -0.040 0.000 2.385 131 I HA 0.077 4.247 4.170 -0.000 0.000 0.244 131 I C 0.807 176.897 176.117 -0.046 0.000 1.089 131 I CA 0.759 62.026 61.300 -0.056 0.000 1.410 131 I CB 0.205 38.097 38.000 -0.180 0.000 1.117 131 I HN 0.751 nan 8.210 nan 0.000 0.429 132 E N 1.176 121.338 120.200 -0.063 0.000 2.278 132 E HA 0.386 4.736 4.350 -0.000 0.000 0.272 132 E C -2.717 173.855 176.600 -0.046 0.000 0.890 132 E CA -2.451 53.922 56.400 -0.045 0.000 0.770 132 E CB 1.328 31.001 29.700 -0.045 0.000 1.212 132 E HN -0.157 nan 8.360 nan 0.000 0.415 133 P HA -0.009 nan 4.420 nan 0.000 0.261 133 P C 0.859 178.140 177.300 -0.033 0.000 1.173 133 P CA 1.552 64.634 63.100 -0.030 0.000 0.760 133 P CB 0.477 32.165 31.700 -0.020 0.000 0.783 134 G N 1.794 110.572 108.800 -0.036 0.000 2.166 134 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 134 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 134 G C 0.839 175.715 174.900 -0.040 0.000 0.986 134 G CA 0.540 45.620 45.100 -0.033 0.000 0.683 134 G HN 0.526 nan 8.290 nan 0.000 0.527 135 K N -0.576 119.791 120.400 -0.055 0.000 3.248 135 K HA 0.350 4.670 4.320 -0.000 0.000 0.255 135 K C 1.128 177.676 176.600 -0.087 0.000 1.395 135 K CA 0.727 56.977 56.287 -0.061 0.000 1.139 135 K CB 0.041 32.507 32.500 -0.056 0.000 2.091 135 K HN 0.635 nan 8.250 nan 0.000 0.408 136 S N 1.012 116.647 115.700 -0.109 0.000 2.472 136 S HA 0.669 5.139 4.470 -0.000 0.000 0.303 136 S C -0.483 174.002 174.600 -0.193 0.000 1.099 136 S CA -0.639 57.465 58.200 -0.160 0.000 1.077 136 S CB 1.919 65.010 63.200 -0.182 0.000 1.031 136 S HN 0.089 nan 8.310 nan 0.000 0.487 137 V N 2.426 122.199 119.914 -0.235 0.000 3.120 137 V HA 0.497 4.617 4.120 -0.000 0.000 0.303 137 V C -1.785 174.172 176.094 -0.227 0.000 1.238 137 V CA -1.113 61.063 62.300 -0.207 0.000 1.008 137 V CB 1.938 33.681 31.823 -0.134 0.000 1.064 137 V HN 1.051 nan 8.190 nan 0.000 0.434 138 W N 2.865 124.123 121.300 -0.071 0.000 2.266 138 W HA 0.488 5.148 4.660 -0.000 0.000 0.317 138 W C 0.357 176.814 176.519 -0.103 0.000 1.310 138 W CA -0.006 57.301 57.345 -0.063 0.000 1.207 138 W CB 1.122 30.550 29.460 -0.052 0.000 1.199 138 W HN 0.441 nan 8.180 nan 0.000 0.544 139 T N 3.477 118.139 114.554 0.180 0.000 2.772 139 T HA 0.302 4.652 4.350 -0.000 0.000 0.288 139 T C -0.474 174.213 174.700 -0.022 0.000 0.994 139 T CA -0.644 61.432 62.100 -0.041 0.000 0.951 139 T CB 0.738 69.512 68.868 -0.157 0.000 0.933 139 T HN 0.037 nan 8.240 nan 0.000 0.447 140 V N 4.562 124.414 119.914 -0.104 0.000 2.353 140 V HA 0.251 4.371 4.120 -0.000 0.000 0.264 140 V C -0.597 175.438 176.094 -0.098 0.000 1.049 140 V CA -0.911 61.364 62.300 -0.041 0.000 0.896 140 V CB -0.019 31.778 31.823 -0.042 0.000 1.025 140 V HN 0.837 nan 8.190 nan 0.000 0.475 141 W N 5.751 127.078 121.300 0.045 0.000 2.342 141 W HA 0.553 5.212 4.660 -0.000 0.000 0.310 141 W C -0.230 176.312 176.519 0.037 0.000 1.128 141 W CA -0.507 56.865 57.345 0.046 0.000 1.322 141 W CB 0.993 30.482 29.460 0.048 0.000 1.251 141 W HN 0.374 nan 8.180 nan 0.000 0.439 142 L N 5.627 126.988 121.223 0.230 0.000 2.276 142 L HA 0.426 4.765 4.340 -0.000 0.000 0.286 142 L C -0.708 176.278 176.870 0.192 0.000 1.024 142 L CA -0.146 54.792 54.840 0.164 0.000 0.826 142 L CB 0.393 42.513 42.059 0.100 0.000 1.211 142 L HN 0.268 nan 8.230 nan 0.000 0.422 143 D N 5.177 125.684 120.400 0.178 0.000 2.381 143 D HA 0.331 4.971 4.640 -0.000 0.000 0.235 143 D C -0.837 175.602 176.300 0.232 0.000 1.068 143 D CA -0.159 53.971 54.000 0.216 0.000 0.832 143 D CB 2.454 43.349 40.800 0.158 0.000 1.101 143 D HN 0.216 nan 8.370 nan 0.000 0.515 144 V N 3.365 123.455 119.914 0.294 0.000 2.370 144 V HA 0.215 4.335 4.120 -0.000 0.000 0.283 144 V C -0.890 175.436 176.094 0.386 0.000 1.023 144 V CA -0.654 61.803 62.300 0.262 0.000 0.857 144 V CB 0.796 32.708 31.823 0.149 0.000 0.985 144 V HN 0.388 nan 8.190 nan 0.000 0.443 145 Y N 3.448 123.784 120.300 0.059 0.000 2.345 145 Y HA 0.485 5.035 4.550 -0.000 0.000 0.331 145 Y C 0.136 176.076 175.900 0.067 0.000 0.959 145 Y CA -0.999 57.141 58.100 0.067 0.000 1.204 145 Y CB 1.970 40.471 38.460 0.067 0.000 1.135 145 Y HN 0.404 nan 8.280 nan 0.000 0.477 146 V N 6.275 126.262 119.914 0.122 0.000 2.455 146 V HA 0.081 4.201 4.120 -0.000 0.000 0.273 146 V C 0.834 177.017 176.094 0.148 0.000 1.045 146 V CA 0.156 62.529 62.300 0.122 0.000 0.976 146 V CB 0.774 32.677 31.823 0.135 0.000 0.993 146 V HN 0.795 nan 8.190 nan 0.000 0.475 147 L N 2.462 123.760 121.223 0.125 0.000 2.638 147 L HA 0.457 4.797 4.340 -0.000 0.000 0.232 147 L C 0.033 176.967 176.870 0.106 0.000 1.099 147 L CA 0.427 55.339 54.840 0.121 0.000 0.883 147 L CB 0.410 42.526 42.059 0.096 0.000 1.136 147 L HN 0.577 nan 8.230 nan 0.000 0.492 148 D N -0.899 119.562 120.400 0.101 0.000 2.591 148 D HA 0.139 4.779 4.640 -0.000 0.000 0.222 148 D C -1.485 174.881 176.300 0.110 0.000 1.360 148 D CA -0.379 53.681 54.000 0.100 0.000 0.967 148 D CB 1.048 41.883 40.800 0.058 0.000 1.456 148 D HN -0.093 nan 8.370 nan 0.000 0.588 149 Y N 2.098 122.408 120.300 0.018 0.000 2.585 149 Y HA 0.445 4.995 4.550 -0.000 0.000 0.354 149 Y C 1.296 177.162 175.900 -0.056 0.000 1.024 149 Y CA 0.251 58.327 58.100 -0.040 0.000 1.321 149 Y CB 0.824 39.182 38.460 -0.171 0.000 1.151 149 Y HN 0.533 nan 8.280 nan 0.000 0.525 150 G N 2.928 111.698 108.800 -0.051 0.000 3.453 150 G HA2 0.449 4.409 3.960 -0.000 0.000 0.263 150 G HA3 0.449 4.409 3.960 -0.000 0.000 0.263 150 G C 0.279 175.132 174.900 -0.079 0.000 1.060 150 G CA 0.141 45.232 45.100 -0.016 0.000 0.793 150 G HN 1.127 nan 8.290 nan 0.000 0.532 151 G N 0.342 109.003 108.800 -0.232 0.000 2.619 151 G HA2 0.173 4.133 3.960 -0.000 0.000 0.686 151 G HA3 0.173 4.133 3.960 -0.000 0.000 0.686 151 G C -0.048 174.691 174.900 -0.269 0.000 1.256 151 G CA -0.012 44.963 45.100 -0.209 0.000 0.826 151 G HN 1.176 nan 8.290 nan 0.000 0.619 152 N N -1.381 117.195 118.700 -0.207 0.000 2.686 152 N HA -0.168 4.572 4.740 -0.000 0.000 0.261 152 N C 1.355 176.750 175.510 -0.192 0.000 1.001 152 N CA 1.543 54.492 53.050 -0.169 0.000 0.764 152 N CB -0.748 37.642 38.487 -0.161 0.000 0.898 152 N HN 1.397 nan 8.380 nan 0.000 0.544 153 V N 0.243 119.989 119.914 -0.279 0.000 2.871 153 V HA -0.124 3.996 4.120 -0.000 0.000 0.256 153 V C 2.198 178.230 176.094 -0.103 0.000 1.082 153 V CA 1.252 63.401 62.300 -0.250 0.000 1.105 153 V CB -0.340 31.239 31.823 -0.406 0.000 0.713 153 V HN 0.542 nan 8.190 nan 0.000 0.473 154 L N 0.781 121.963 121.223 -0.068 0.000 2.046 154 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 154 L C 1.990 178.869 176.870 0.015 0.000 1.077 154 L CA 2.090 56.920 54.840 -0.016 0.000 0.747 154 L CB -0.844 41.208 42.059 -0.011 0.000 0.896 154 L HN 0.290 nan 8.230 nan 0.000 0.432 155 D N -0.097 120.320 120.400 0.029 0.000 2.117 155 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 155 D C 2.219 178.569 176.300 0.084 0.000 0.982 155 D CA 1.521 55.581 54.000 0.099 0.000 0.828 155 D CB -0.335 40.574 40.800 0.183 0.000 0.967 155 D HN 0.467 nan 8.370 nan 0.000 0.464 156 A N 0.158 123.001 122.820 0.039 0.000 1.972 156 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 156 A C 2.425 180.020 177.584 0.019 0.000 1.169 156 A CA 1.054 53.103 52.037 0.021 0.000 0.635 156 A CB -0.898 18.091 19.000 -0.018 0.000 0.810 156 A HN 0.335 nan 8.150 nan 0.000 0.446 157 C N -1.092 118.219 119.300 0.018 0.000 2.446 157 C HA -0.068 4.392 4.460 -0.000 0.000 0.277 157 C C 3.054 178.070 174.990 0.044 0.000 1.275 157 C CA 1.614 60.651 59.018 0.031 0.000 1.727 157 C CB -1.334 26.423 27.740 0.028 0.000 2.010 157 C HN 0.664 nan 8.230 nan 0.000 0.486 158 T N 1.399 115.981 114.554 0.047 0.000 2.777 158 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 158 T C 1.704 176.438 174.700 0.057 0.000 1.040 158 T CA 1.121 63.255 62.100 0.057 0.000 1.141 158 T CB -0.279 68.628 68.868 0.064 0.000 0.868 158 T HN 0.439 nan 8.240 nan 0.000 0.444 159 L N 0.820 122.070 121.223 0.046 0.000 2.017 159 L HA -0.078 4.261 4.340 -0.000 0.000 0.208 159 L C 3.066 179.952 176.870 0.026 0.000 1.073 159 L CA 1.339 56.196 54.840 0.027 0.000 0.745 159 L CB -0.656 41.408 42.059 0.008 0.000 0.894 159 L HN 0.244 nan 8.230 nan 0.000 0.432 160 A N -0.894 121.941 122.820 0.026 0.000 1.933 160 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 160 A C 2.494 180.112 177.584 0.056 0.000 1.175 160 A CA 2.011 54.067 52.037 0.031 0.000 0.628 160 A CB -0.601 18.417 19.000 0.029 0.000 0.814 160 A HN 0.377 nan 8.150 nan 0.000 0.444 161 S N -0.424 115.313 115.700 0.063 0.000 2.353 161 S HA -0.148 4.322 4.470 -0.000 0.000 0.222 161 S C 1.926 176.579 174.600 0.088 0.000 1.035 161 S CA 1.586 59.829 58.200 0.072 0.000 1.025 161 S CB -0.530 62.710 63.200 0.067 0.000 0.902 161 S HN 0.348 nan 8.310 nan 0.000 0.440 162 V N 1.967 121.944 119.914 0.106 0.000 2.358 162 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 162 V C 2.635 178.869 176.094 0.234 0.000 1.047 162 V CA 1.644 64.050 62.300 0.176 0.000 1.035 162 V CB -1.230 30.695 31.823 0.171 0.000 0.658 162 V HN 0.535 nan 8.190 nan 0.000 0.452 163 A N 0.099 123.001 122.820 0.137 0.000 1.908 163 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 163 A C 2.425 180.090 177.584 0.135 0.000 1.181 163 A CA 2.214 54.322 52.037 0.119 0.000 0.627 163 A CB -0.825 18.205 19.000 0.050 0.000 0.818 163 A HN 0.580 nan 8.150 nan 0.000 0.445 164 A N -0.452 122.428 122.820 0.101 0.000 1.933 164 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 164 A C 2.154 179.779 177.584 0.069 0.000 1.175 164 A CA 1.483 53.568 52.037 0.080 0.000 0.628 164 A CB -0.551 18.489 19.000 0.067 0.000 0.814 164 A HN 0.479 nan 8.150 nan 0.000 0.444 165 L N -2.510 118.756 121.223 0.071 0.000 2.093 165 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 165 L C 2.419 179.251 176.870 -0.063 0.000 1.085 165 L CA 1.142 55.975 54.840 -0.011 0.000 0.755 165 L CB -0.487 41.546 42.059 -0.043 0.000 0.904 165 L HN 0.452 nan 8.230 nan 0.000 0.435 166 Y N -0.741 119.555 120.300 -0.008 0.000 2.439 166 Y HA -0.131 4.419 4.550 -0.000 0.000 0.292 166 Y C 2.434 178.329 175.900 -0.008 0.000 1.130 166 Y CA 1.128 59.223 58.100 -0.008 0.000 1.254 166 Y CB -0.135 38.329 38.460 0.006 0.000 1.000 166 Y HN 0.241 nan 8.280 nan 0.000 0.554 167 N N -0.298 118.482 118.700 0.133 0.000 2.412 167 N HA -0.044 4.695 4.740 -0.000 0.000 0.184 167 N C -0.334 175.192 175.510 0.026 0.000 1.101 167 N CA 0.235 53.332 53.050 0.078 0.000 0.881 167 N CB 0.221 38.754 38.487 0.077 0.000 0.969 167 N HN 0.088 nan 8.380 nan 0.000 0.459 168 T N 1.701 116.251 114.554 -0.006 0.000 2.834 168 T HA 0.157 4.507 4.350 -0.000 0.000 0.298 168 T C -0.219 174.435 174.700 -0.077 0.000 0.966 168 T CA 0.217 62.289 62.100 -0.046 0.000 1.141 168 T CB 0.997 69.820 68.868 -0.074 0.000 0.905 168 T HN 0.021 nan 8.240 nan 0.000 0.535 169 K N 2.672 123.027 120.400 -0.075 0.000 2.265 169 K HA 0.516 4.836 4.320 -0.000 0.000 0.267 169 K C -0.520 175.993 176.600 -0.145 0.000 0.994 169 K CA -0.562 55.670 56.287 -0.092 0.000 0.860 169 K CB 1.407 33.876 32.500 -0.052 0.000 1.099 169 K HN 0.321 nan 8.250 nan 0.000 0.448 170 V N 2.721 122.505 119.914 -0.217 0.000 2.686 170 V HA 0.469 4.589 4.120 -0.000 0.000 0.295 170 V C 0.487 176.461 176.094 -0.199 0.000 1.057 170 V CA -0.420 61.667 62.300 -0.355 0.000 1.012 170 V CB 0.359 31.835 31.823 -0.579 0.000 1.006 170 V HN 0.725 nan 8.190 nan 0.000 0.477 171 Y N 0.785 121.003 120.300 -0.138 0.000 2.699 171 Y HA 0.804 5.354 4.550 -0.000 0.000 0.326 171 Y C 0.595 176.595 175.900 0.166 0.000 1.141 171 Y CA -0.675 57.445 58.100 0.033 0.000 1.246 171 Y CB 0.159 38.660 38.460 0.069 0.000 1.426 171 Y HN 1.392 nan 8.280 nan 0.000 0.559 184 V N 1.561 121.462 119.914 -0.022 0.000 2.721 184 V HA 0.794 4.913 4.120 -0.000 0.000 0.236 184 V C 1.014 177.084 176.094 -0.040 0.000 1.116 184 V CA 1.434 63.723 62.300 -0.019 0.000 1.148 184 V CB 0.807 32.629 31.823 -0.002 0.000 0.886 184 V HN 1.176 nan 8.190 nan 0.000 0.490 185 G N -0.799 107.955 108.800 -0.077 0.000 2.441 185 G HA2 0.374 4.334 3.960 -0.000 0.000 0.294 185 G HA3 0.374 4.334 3.960 -0.000 0.000 0.294 185 G C -1.462 173.365 174.900 -0.121 0.000 1.393 185 G CA -0.779 44.273 45.100 -0.081 0.000 0.796 185 G HN 0.059 nan 8.290 nan 0.000 0.494 186 K N -0.595 119.741 120.400 -0.106 0.000 2.136 186 K HA 0.401 4.721 4.320 -0.000 0.000 0.237 186 K C 0.086 176.575 176.600 -0.184 0.000 1.048 186 K CA -0.663 55.544 56.287 -0.133 0.000 0.880 186 K CB 0.339 32.778 32.500 -0.102 0.000 1.105 186 K HN 0.132 nan 8.250 nan 0.000 0.507 187 L N 2.451 123.542 121.223 -0.221 0.000 2.467 187 L HA 0.077 4.417 4.340 -0.000 0.000 0.270 187 L C -1.760 174.976 176.870 -0.222 0.000 1.205 187 L CA -1.753 52.944 54.840 -0.239 0.000 0.828 187 L CB -0.354 41.555 42.059 -0.249 0.000 1.101 187 L HN 0.500 nan 8.230 nan 0.000 0.479 188 P HA 0.096 nan 4.420 nan 0.000 0.238 188 P C -0.533 176.651 177.300 -0.195 0.000 1.729 188 P CA 0.043 63.050 63.100 -0.155 0.000 1.055 188 P CB -0.220 31.412 31.700 -0.113 0.000 1.980 189 L N 2.490 123.559 121.223 -0.258 0.000 2.276 189 L HA 0.244 4.584 4.340 -0.000 0.000 0.286 189 L C 1.691 178.420 176.870 -0.235 0.000 1.061 189 L CA -0.517 54.130 54.840 -0.320 0.000 0.807 189 L CB 0.723 42.410 42.059 -0.619 0.000 1.177 189 L HN 0.021 nan 8.230 nan 0.000 0.429 190 N N 2.120 120.627 118.700 -0.321 0.000 2.148 190 N HA -0.023 4.716 4.740 -0.000 0.000 0.186 190 N C -0.706 174.672 175.510 -0.219 0.000 1.031 190 N CA 1.164 53.980 53.050 -0.390 0.000 0.848 190 N CB 0.190 38.215 38.487 -0.769 0.000 1.005 190 N HN 0.545 nan 8.380 nan 0.000 0.427 191 Y N -2.339 118.035 120.300 0.124 0.000 2.641 191 Y HA 0.530 5.080 4.550 -0.000 0.000 0.333 191 Y C -2.957 173.079 175.900 0.226 0.000 1.174 191 Y CA -2.627 55.578 58.100 0.176 0.000 1.057 191 Y CB 0.098 38.616 38.460 0.096 0.000 1.322 191 Y HN -0.167 nan 8.280 nan 0.000 0.457 192 P HA 0.334 nan 4.420 nan 0.000 0.272 192 P C -0.907 176.546 177.300 0.255 0.000 1.223 192 P CA -0.182 63.080 63.100 0.269 0.000 0.784 192 P CB 2.011 33.732 31.700 0.035 0.000 0.923 193 V N 2.066 122.099 119.914 0.198 0.000 2.709 193 V HA 0.376 4.496 4.120 -0.000 0.000 0.308 193 V C 0.338 176.502 176.094 0.116 0.000 1.062 193 V CA -0.766 61.634 62.300 0.167 0.000 0.901 193 V CB 2.138 34.063 31.823 0.171 0.000 1.003 193 V HN 0.505 nan 8.190 nan 0.000 0.425 194 V N 1.380 121.363 119.914 0.115 0.000 2.815 194 V HA 0.844 4.964 4.120 -0.000 0.000 0.314 194 V C -0.245 175.932 176.094 0.138 0.000 1.064 194 V CA -0.393 61.964 62.300 0.096 0.000 0.952 194 V CB 2.031 33.881 31.823 0.045 0.000 1.020 194 V HN 0.793 nan 8.190 nan 0.000 0.439 195 T N 4.664 119.297 114.554 0.132 0.000 2.792 195 T HA 0.734 5.084 4.350 -0.000 0.000 0.280 195 T C -0.627 174.214 174.700 0.234 0.000 0.990 195 T CA 0.040 62.235 62.100 0.158 0.000 0.960 195 T CB 1.062 69.991 68.868 0.102 0.000 0.939 195 T HN 0.588 nan 8.240 nan 0.000 0.439 196 I N 2.640 123.391 120.570 0.302 0.000 2.362 196 I HA 0.329 4.498 4.170 -0.000 0.000 0.289 196 I C 0.259 176.557 176.117 0.303 0.000 0.994 196 I CA -0.114 61.417 61.300 0.384 0.000 1.158 196 I CB 1.766 40.008 38.000 0.404 0.000 1.315 196 I HN 0.496 nan 8.210 nan 0.000 0.451 197 S N 5.087 120.909 115.700 0.204 0.000 2.457 197 S HA 0.622 5.092 4.470 -0.000 0.000 0.289 197 S C -0.296 174.359 174.600 0.092 0.000 1.163 197 S CA -0.626 57.636 58.200 0.103 0.000 1.078 197 S CB 1.296 64.508 63.200 0.019 0.000 0.987 197 S HN 0.291 nan 8.310 nan 0.000 0.482 198 V N 2.782 122.768 119.914 0.121 0.000 2.409 198 V HA 0.701 4.820 4.120 -0.000 0.000 0.291 198 V C 0.113 176.239 176.094 0.053 0.000 1.020 198 V CA -0.793 61.565 62.300 0.098 0.000 0.848 198 V CB 1.322 33.246 31.823 0.168 0.000 0.990 198 V HN 0.956 nan 8.190 nan 0.000 0.430 199 A N 4.233 127.060 122.820 0.012 0.000 2.305 199 A HA 0.600 4.920 4.320 -0.000 0.000 0.322 199 A C 0.035 177.619 177.584 -0.001 0.000 1.187 199 A CA -0.640 51.400 52.037 0.004 0.000 0.825 199 A CB 0.690 19.686 19.000 -0.006 0.000 1.164 199 A HN 0.776 nan 8.150 nan 0.000 0.498 200 K N 3.221 123.630 120.400 0.015 0.000 2.219 200 K HA 0.407 4.727 4.320 -0.000 0.000 0.280 200 K C -1.245 175.375 176.600 0.034 0.000 1.104 200 K CA -0.129 56.169 56.287 0.018 0.000 0.925 200 K CB 0.085 32.599 32.500 0.023 0.000 1.261 200 K HN 0.426 nan 8.250 nan 0.000 0.445 201 V N 3.688 123.622 119.914 0.034 0.000 2.318 201 V HA 0.258 4.378 4.120 -0.000 0.000 0.271 201 V C 0.855 177.069 176.094 0.200 0.000 1.030 201 V CA 0.843 63.205 62.300 0.103 0.000 0.844 201 V CB -0.188 31.697 31.823 0.103 0.000 1.015 201 V HN 1.063 nan 8.190 nan 0.000 0.460 202 D N 4.185 124.691 120.400 0.177 0.000 4.578 202 D HA -0.253 4.387 4.640 -0.000 0.000 0.137 202 D C 0.845 177.197 176.300 0.087 0.000 0.706 202 D CA 1.300 55.411 54.000 0.184 0.000 1.148 202 D CB -1.042 nan 40.800 nan 0.000 0.624 202 D HN 0.523 nan 8.370 nan 0.000 0.567 203 K N 0.518 120.930 120.400 0.020 0.000 2.564 203 K HA 0.404 4.724 4.320 -0.000 0.000 0.205 203 K C -1.094 175.290 176.600 -0.360 0.000 1.053 203 K CA 0.006 56.182 56.287 -0.186 0.000 1.072 203 K CB 0.848 33.193 32.500 -0.258 0.000 0.822 203 K HN 0.701 nan 8.250 nan 0.000 0.497 204 Y N 0.180 120.435 120.300 -0.075 0.000 2.468 204 Y HA 0.439 4.989 4.550 -0.000 0.000 0.342 204 Y C 0.263 176.054 175.900 -0.182 0.000 1.021 204 Y CA -0.955 57.045 58.100 -0.168 0.000 1.079 204 Y CB 1.538 39.779 38.460 -0.365 0.000 1.226 204 Y HN -0.182 nan 8.280 nan 0.000 0.460 205 L N 3.275 124.494 121.223 -0.005 0.000 2.282 205 L HA 0.640 4.979 4.340 -0.000 0.000 0.288 205 L C -0.817 176.007 176.870 -0.077 0.000 1.033 205 L CA -0.779 54.043 54.840 -0.030 0.000 0.807 205 L CB 1.337 43.395 42.059 -0.002 0.000 1.209 205 L HN 0.379 nan 8.230 nan 0.000 0.423 206 V N 4.508 124.363 119.914 -0.098 0.000 2.588 206 V HA 0.440 4.560 4.120 -0.000 0.000 0.304 206 V C -0.315 175.741 176.094 -0.064 0.000 1.042 206 V CA -0.570 61.653 62.300 -0.129 0.000 0.877 206 V CB 2.740 34.418 31.823 -0.242 0.000 0.996 206 V HN 0.380 nan 8.190 nan 0.000 0.425 207 V N 5.055 124.938 119.914 -0.052 0.000 2.465 207 V HA 0.357 4.477 4.120 -0.000 0.000 0.279 207 V C 0.188 176.174 176.094 -0.179 0.000 1.045 207 V CA 0.018 62.289 62.300 -0.049 0.000 0.938 207 V CB 1.239 33.082 31.823 0.034 0.000 0.986 207 V HN 1.152 nan 8.190 nan 0.000 0.467 208 D N 4.240 124.459 120.400 -0.302 0.000 3.133 208 D HA -0.116 4.523 4.640 -0.000 0.000 0.239 208 D C -2.340 173.811 176.300 -0.247 0.000 1.136 208 D CA -0.036 53.674 54.000 -0.483 0.000 0.898 208 D CB 0.002 40.168 40.800 -1.058 0.000 0.959 208 D HN 0.397 nan 8.370 nan 0.000 0.415 209 P HA 0.166 nan 4.420 nan 0.000 0.275 209 P C -0.056 177.202 177.300 -0.070 0.000 1.227 209 P CA -0.189 62.867 63.100 -0.073 0.000 0.781 209 P CB 0.829 32.507 31.700 -0.036 0.000 0.906 210 D N 2.268 122.649 120.400 -0.032 0.000 2.478 210 D HA 0.034 4.674 4.640 -0.000 0.000 0.269 210 D C 1.317 177.622 176.300 0.008 0.000 1.232 210 D CA -0.628 53.358 54.000 -0.024 0.000 1.059 210 D CB -0.169 40.625 40.800 -0.010 0.000 1.104 210 D HN 0.100 nan 8.370 nan 0.000 0.566 211 L N 0.016 121.254 121.223 0.024 0.000 2.012 211 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 211 L C 1.490 178.392 176.870 0.053 0.000 1.073 211 L CA 2.060 56.935 54.840 0.058 0.000 0.748 211 L CB -0.759 41.346 42.059 0.077 0.000 0.891 211 L HN 0.338 nan 8.230 nan 0.000 0.431 212 D N -0.607 119.819 120.400 0.044 0.000 2.144 212 D HA -0.187 4.453 4.640 -0.000 0.000 0.199 212 D C 2.120 178.450 176.300 0.051 0.000 0.984 212 D CA 1.372 55.395 54.000 0.039 0.000 0.834 212 D CB -0.040 40.774 40.800 0.022 0.000 0.955 212 D HN 0.506 nan 8.370 nan 0.000 0.465 213 E N 0.559 120.796 120.200 0.062 0.000 2.150 213 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 213 E C 1.890 178.532 176.600 0.071 0.000 0.985 213 E CA 0.579 57.034 56.400 0.092 0.000 0.814 213 E CB 0.062 29.823 29.700 0.102 0.000 0.752 213 E HN 0.366 nan 8.360 nan 0.000 0.466 214 E N 0.173 120.406 120.200 0.054 0.000 2.274 214 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 214 E C 1.927 178.559 176.600 0.053 0.000 0.996 214 E CA 1.150 57.582 56.400 0.054 0.000 0.840 214 E CB 0.087 29.828 29.700 0.069 0.000 0.772 214 E HN 0.197 nan 8.360 nan 0.000 0.491 215 S N 0.458 116.188 115.700 0.051 0.000 2.558 215 S HA 0.017 4.487 4.470 -0.000 0.000 0.217 215 S C 1.891 176.518 174.600 0.046 0.000 0.975 215 S CA 0.066 58.292 58.200 0.043 0.000 0.912 215 S CB -0.327 62.897 63.200 0.040 0.000 0.776 215 S HN 0.399 nan 8.310 nan 0.000 0.526 216 I N -1.325 119.279 120.570 0.058 0.000 4.187 216 I HA 0.390 4.560 4.170 -0.000 0.000 0.326 216 I C 0.700 176.863 176.117 0.077 0.000 1.302 216 I CA -0.772 60.568 61.300 0.066 0.000 1.196 216 I CB -0.158 37.888 38.000 0.076 0.000 1.095 216 I HN 0.189 nan 8.210 nan 0.000 0.411 217 M N 1.019 120.663 119.600 0.073 0.000 2.250 217 M HA 0.235 4.715 4.480 -0.000 0.000 0.325 217 M C 0.120 176.451 176.300 0.051 0.000 1.084 217 M CA 0.375 55.714 55.300 0.066 0.000 1.161 217 M CB 0.511 33.142 32.600 0.051 0.000 1.481 217 M HN -0.060 nan 8.290 nan 0.000 0.449 218 D N 1.617 122.045 120.400 0.047 0.000 2.085 218 D HA 0.181 4.821 4.640 -0.000 0.000 0.199 218 D C 0.549 176.864 176.300 0.025 0.000 0.981 218 D CA 1.678 55.699 54.000 0.035 0.000 0.834 218 D CB 0.092 40.912 40.800 0.033 0.000 0.992 218 D HN 0.749 nan 8.370 nan 0.000 0.457 219 A N -0.423 122.410 122.820 0.023 0.000 2.588 219 A HA 0.596 4.916 4.320 -0.000 0.000 0.290 219 A C -1.416 176.174 177.584 0.011 0.000 1.136 219 A CA -0.749 51.296 52.037 0.013 0.000 0.681 219 A CB 1.691 20.695 19.000 0.006 0.000 1.282 219 A HN 0.076 nan 8.150 nan 0.000 0.421 220 K N -0.069 120.331 120.400 -0.000 0.000 2.469 220 K HA 0.834 5.154 4.320 -0.000 0.000 0.254 220 K C -1.555 175.024 176.600 -0.034 0.000 0.939 220 K CA -0.497 55.787 56.287 -0.005 0.000 0.812 220 K CB 2.316 34.812 32.500 -0.005 0.000 1.301 220 K HN 0.754 nan 8.250 nan 0.000 0.433 221 I N 1.101 121.647 120.570 -0.040 0.000 2.545 221 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 221 I C -1.417 174.576 176.117 -0.207 0.000 1.040 221 I CA -0.470 60.735 61.300 -0.159 0.000 1.068 221 I CB 2.339 40.237 38.000 -0.171 0.000 1.251 221 I HN 0.789 nan 8.210 nan 0.000 0.424 222 S N 6.800 122.295 115.700 -0.343 0.000 2.478 222 S HA 0.604 5.074 4.470 -0.000 0.000 0.312 222 S C -0.990 173.371 174.600 -0.398 0.000 1.094 222 S CA -0.316 57.754 58.200 -0.217 0.000 1.081 222 S CB 0.855 63.993 63.200 -0.102 0.000 1.007 222 S HN 0.378 nan 8.310 nan 0.000 0.475 223 F N 1.468 121.421 119.950 0.005 0.000 2.467 223 F HA 0.447 4.974 4.527 -0.000 0.000 0.336 223 F C 0.662 176.356 175.800 -0.178 0.000 1.123 223 F CA -0.561 57.365 58.000 -0.123 0.000 0.964 223 F CB 1.737 40.687 39.000 -0.083 0.000 1.136 223 F HN 0.347 nan 8.300 nan 0.000 0.447 224 S N 3.040 118.657 115.700 -0.138 0.000 2.442 224 S HA 0.589 5.059 4.470 -0.000 0.000 0.297 224 S C -1.259 173.183 174.600 -0.262 0.000 1.131 224 S CA -0.556 57.588 58.200 -0.093 0.000 1.092 224 S CB 0.513 63.695 63.200 -0.030 0.000 0.998 224 S HN 0.412 nan 8.310 nan 0.000 0.478 225 Y N 0.859 121.205 120.300 0.076 0.000 2.485 225 Y HA 0.482 5.032 4.550 -0.000 0.000 0.345 225 Y C 1.030 176.941 175.900 0.018 0.000 0.998 225 Y CA -0.941 57.182 58.100 0.038 0.000 1.059 225 Y CB 1.599 40.067 38.460 0.014 0.000 1.234 225 Y HN 0.631 nan 8.280 nan 0.000 0.461 226 T N -1.201 113.432 114.554 0.133 0.000 2.912 226 T HA 0.269 4.619 4.350 -0.000 0.000 0.280 226 T C -1.992 172.668 174.700 -0.066 0.000 0.989 226 T CA -2.217 59.870 62.100 -0.021 0.000 0.995 226 T CB 1.576 70.306 68.868 -0.231 0.000 1.077 226 T HN 0.358 nan 8.240 nan 0.000 0.531 227 P HA -0.131 nan 4.420 nan 0.000 0.217 227 P C 0.840 178.072 177.300 -0.114 0.000 1.148 227 P CA 1.229 64.259 63.100 -0.117 0.000 0.828 227 P CB -0.163 31.463 31.700 -0.122 0.000 0.783 228 D N -0.187 120.121 120.400 -0.154 0.000 2.358 228 D HA -0.033 4.607 4.640 -0.000 0.000 0.241 228 D C 0.587 176.859 176.300 -0.047 0.000 1.094 228 D CA -0.218 53.723 54.000 -0.099 0.000 0.907 228 D CB -0.595 40.139 40.800 -0.111 0.000 0.893 228 D HN -0.027 nan 8.370 nan 0.000 0.528 229 L N -0.598 120.611 121.223 -0.024 0.000 3.717 229 L HA -0.241 4.099 4.340 -0.000 0.000 0.414 229 L C 0.217 177.186 176.870 0.165 0.000 1.228 229 L CA 0.758 55.617 54.840 0.032 0.000 0.918 229 L CB -1.985 40.031 42.059 -0.072 0.000 1.865 229 L HN 0.192 nan 8.230 nan 0.000 0.922 230 K N 0.362 120.845 120.400 0.137 0.000 2.183 230 K HA 0.550 4.870 4.320 -0.000 0.000 0.274 230 K C 0.342 177.001 176.600 0.098 0.000 1.009 230 K CA -0.707 55.643 56.287 0.104 0.000 0.888 230 K CB 0.654 33.169 32.500 0.025 0.000 1.078 230 K HN 0.209 nan 8.250 nan 0.000 0.459 231 I N 4.632 125.218 120.570 0.026 0.000 2.517 231 I HA -0.054 4.115 4.170 -0.000 0.000 0.285 231 I C 0.692 176.761 176.117 -0.080 0.000 1.106 231 I CA 0.011 61.217 61.300 -0.157 0.000 1.402 231 I CB 1.074 39.017 38.000 -0.094 0.000 1.399 231 I HN 0.463 nan 8.210 nan 0.000 0.535 232 V N 5.393 125.243 119.914 -0.107 0.000 3.398 232 V HA 0.489 4.609 4.120 -0.000 0.000 0.298 232 V C 0.374 176.447 176.094 -0.036 0.000 1.496 232 V CA 0.413 62.694 62.300 -0.032 0.000 1.044 232 V CB 0.750 32.584 31.823 0.018 0.000 0.880 232 V HN 0.905 nan 8.190 nan 0.000 0.443 233 G N 0.632 109.389 108.800 -0.072 0.000 2.716 233 G HA2 0.544 4.503 3.960 -0.000 0.000 0.299 233 G HA3 0.544 4.503 3.960 -0.000 0.000 0.299 233 G C -1.632 173.199 174.900 -0.116 0.000 1.450 233 G CA -0.426 44.632 45.100 -0.070 0.000 0.968 233 G HN 0.080 nan 8.290 nan 0.000 0.566 234 I N 0.799 121.287 120.570 -0.138 0.000 2.533 234 I HA 0.522 4.692 4.170 -0.000 0.000 0.290 234 I C -0.690 175.295 176.117 -0.220 0.000 1.056 234 I CA -0.843 60.296 61.300 -0.268 0.000 1.057 234 I CB 2.624 40.466 38.000 -0.262 0.000 1.240 234 I HN 0.440 nan 8.210 nan 0.000 0.423 235 Q N 5.907 125.548 119.800 -0.265 0.000 2.274 235 Q HA 0.342 4.682 4.340 -0.000 0.000 0.268 235 Q C -1.237 174.650 176.000 -0.189 0.000 1.015 235 Q CA -0.688 55.010 55.803 -0.175 0.000 0.775 235 Q CB 2.007 30.676 28.738 -0.114 0.000 1.256 235 Q HN 0.507 nan 8.270 nan 0.000 0.442 236 K N 2.263 122.577 120.400 -0.142 0.000 2.172 236 K HA 0.670 4.990 4.320 -0.000 0.000 0.276 236 K C -0.972 175.589 176.600 -0.065 0.000 1.013 236 K CA -0.208 56.015 56.287 -0.107 0.000 0.913 236 K CB 1.037 33.487 32.500 -0.083 0.000 1.055 236 K HN 0.690 nan 8.250 nan 0.000 0.461 237 S N 0.839 116.510 115.700 -0.048 0.000 2.599 237 S HA 0.859 5.329 4.470 -0.000 0.000 0.287 237 S C -0.955 173.637 174.600 -0.013 0.000 1.105 237 S CA -0.051 58.133 58.200 -0.026 0.000 0.899 237 S CB 1.792 64.980 63.200 -0.020 0.000 1.100 237 S HN 1.056 nan 8.310 nan 0.000 0.482 238 G N 1.589 110.387 108.800 -0.005 0.000 2.570 238 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.686 238 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.686 238 G C -0.005 174.896 174.900 0.002 0.000 1.257 238 G CA -0.674 44.428 45.100 0.003 0.000 0.846 238 G HN 0.503 nan 8.290 nan 0.000 0.627 239 K N 0.156 120.560 120.400 0.007 0.000 2.097 239 K HA 0.003 4.322 4.320 -0.000 0.000 0.205 239 K C 1.834 178.438 176.600 0.007 0.000 1.050 239 K CA 1.316 57.606 56.287 0.006 0.000 0.938 239 K CB -0.433 32.072 32.500 0.009 0.000 0.718 239 K HN 0.931 nan 8.250 nan 0.000 0.442 240 G N 1.153 109.959 108.800 0.010 0.000 2.580 240 G HA2 0.250 4.210 3.960 -0.000 0.000 0.278 240 G HA3 0.250 4.210 3.960 -0.000 0.000 0.278 240 G C -0.342 174.563 174.900 0.008 0.000 1.212 240 G CA -0.394 44.712 45.100 0.011 0.000 0.939 240 G HN 0.260 nan 8.290 nan 0.000 0.513 241 S N -1.062 114.643 115.700 0.009 0.000 2.648 241 S HA 0.796 5.266 4.470 -0.000 0.000 0.305 241 S C -0.308 174.298 174.600 0.010 0.000 1.094 241 S CA -0.844 57.360 58.200 0.007 0.000 0.983 241 S CB 1.873 65.077 63.200 0.006 0.000 1.101 241 S HN 0.506 nan 8.310 nan 0.000 0.514 242 M N 2.099 121.705 119.600 0.011 0.000 2.602 242 M HA 0.461 4.941 4.480 -0.000 0.000 0.312 242 M C 0.066 176.375 176.300 0.014 0.000 1.181 242 M CA -0.763 54.546 55.300 0.015 0.000 0.910 242 M CB 2.468 35.082 32.600 0.023 0.000 1.723 242 M HN 0.933 nan 8.290 nan 0.000 0.459 243 S N 0.902 116.610 115.700 0.013 0.000 2.614 243 S HA 0.381 4.851 4.470 -0.000 0.000 0.265 243 S C 0.910 175.522 174.600 0.019 0.000 1.303 243 S CA -0.746 57.460 58.200 0.011 0.000 1.000 243 S CB 0.597 63.799 63.200 0.004 0.000 0.935 243 S HN 0.745 nan 8.310 nan 0.000 0.551 244 L N 0.511 121.744 121.223 0.017 0.000 2.042 244 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 244 L C 2.834 179.718 176.870 0.023 0.000 1.076 244 L CA 1.410 56.263 54.840 0.022 0.000 0.749 244 L CB -0.744 41.324 42.059 0.016 0.000 0.893 244 L HN 0.669 nan 8.230 nan 0.000 0.432 245 Q N -0.282 119.526 119.800 0.013 0.000 2.167 245 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 245 Q C 1.897 177.904 176.000 0.012 0.000 0.970 245 Q CA 1.235 57.042 55.803 0.008 0.000 0.855 245 Q CB -0.177 28.559 28.738 -0.002 0.000 0.911 245 Q HN 0.403 nan 8.270 nan 0.000 0.438 246 D N -0.218 120.193 120.400 0.018 0.000 2.117 246 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 246 D C 1.695 178.033 176.300 0.062 0.000 0.982 246 D CA 0.917 54.933 54.000 0.028 0.000 0.828 246 D CB 0.013 40.828 40.800 0.025 0.000 0.967 246 D HN 0.216 nan 8.370 nan 0.000 0.464 247 I N 1.246 121.864 120.570 0.080 0.000 2.252 247 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 247 I C 2.137 178.326 176.117 0.120 0.000 1.102 247 I CA 1.073 62.461 61.300 0.146 0.000 1.385 247 I CB -0.112 37.966 38.000 0.131 0.000 1.064 247 I HN -0.049 nan 8.210 nan 0.000 0.414 248 D N 0.080 120.515 120.400 0.058 0.000 2.117 248 D HA -0.259 4.381 4.640 -0.000 0.000 0.197 248 D C 2.041 178.331 176.300 -0.017 0.000 0.987 248 D CA 1.382 55.392 54.000 0.017 0.000 0.829 248 D CB 0.055 40.861 40.800 0.011 0.000 0.961 248 D HN 0.427 nan 8.370 nan 0.000 0.460 249 Q N -0.318 119.479 119.800 -0.005 0.000 2.187 249 Q HA -0.021 4.319 4.340 -0.000 0.000 0.199 249 Q C 2.032 178.016 176.000 -0.026 0.000 0.957 249 Q CA 0.819 56.610 55.803 -0.019 0.000 0.857 249 Q CB 0.070 28.802 28.738 -0.010 0.000 0.929 249 Q HN 0.269 nan 8.270 nan 0.000 0.453 250 A N 1.139 123.968 122.820 0.014 0.000 1.969 250 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 250 A C 1.756 179.266 177.584 -0.123 0.000 1.169 250 A CA 1.701 53.774 52.037 0.060 0.000 0.635 250 A CB -0.393 18.747 19.000 0.233 0.000 0.810 250 A HN 0.537 nan 8.150 nan 0.000 0.445 251 E N 0.193 120.151 120.200 -0.402 0.000 2.158 251 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 251 E C 1.665 178.054 176.600 -0.351 0.000 0.982 251 E CA 1.356 57.231 56.400 -0.876 0.000 0.823 251 E CB -0.432 28.706 29.700 -0.938 0.000 0.766 251 E HN 0.442 nan 8.360 nan 0.000 0.468 252 N N 0.154 118.735 118.700 -0.197 0.000 2.043 252 N HA -0.114 4.626 4.740 -0.000 0.000 0.193 252 N C 1.591 177.036 175.510 -0.110 0.000 1.037 252 N CA 2.245 55.219 53.050 -0.125 0.000 0.851 252 N CB -0.522 37.917 38.487 -0.081 0.000 1.027 252 N HN 0.332 nan 8.380 nan 0.000 0.422 253 T N 0.940 115.447 114.554 -0.078 0.000 2.788 253 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 253 T C 1.933 176.617 174.700 -0.026 0.000 1.044 253 T CA 1.314 63.392 62.100 -0.037 0.000 1.139 253 T CB -0.299 68.569 68.868 -0.001 0.000 0.867 253 T HN 0.339 nan 8.240 nan 0.000 0.454 254 A N 1.492 124.293 122.820 -0.031 0.000 1.898 254 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 254 A C 2.309 179.831 177.584 -0.102 0.000 1.181 254 A CA 1.634 53.708 52.037 0.063 0.000 0.620 254 A CB -0.505 18.602 19.000 0.180 0.000 0.819 254 A HN 0.404 nan 8.150 nan 0.000 0.442 255 R N 0.313 120.640 120.500 -0.289 0.000 2.073 255 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 255 R C 2.486 178.545 176.300 -0.402 0.000 1.120 255 R CA 1.770 57.478 56.100 -0.654 0.000 0.967 255 R CB -0.290 29.722 30.300 -0.480 0.000 0.862 255 R HN 0.634 nan 8.270 nan 0.000 0.436 256 S N -0.822 114.745 115.700 -0.222 0.000 2.383 256 S HA -0.131 4.339 4.470 -0.000 0.000 0.229 256 S C 1.751 176.274 174.600 -0.129 0.000 1.030 256 S CA 1.725 59.836 58.200 -0.149 0.000 1.002 256 S CB -0.503 62.642 63.200 -0.092 0.000 0.829 256 S HN 0.354 nan 8.310 nan 0.000 0.467 257 T N 2.159 116.648 114.554 -0.108 0.000 2.951 257 T HA 0.287 4.637 4.350 -0.000 0.000 0.268 257 T C 2.139 176.753 174.700 -0.143 0.000 1.073 257 T CA 0.911 62.969 62.100 -0.071 0.000 1.134 257 T CB -0.561 68.334 68.868 0.044 0.000 0.884 257 T HN 0.619 nan 8.240 nan 0.000 0.479 258 A N 1.234 123.927 122.820 -0.212 0.000 1.969 258 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 258 A C 2.505 179.977 177.584 -0.186 0.000 1.169 258 A CA 1.007 52.907 52.037 -0.228 0.000 0.635 258 A CB -0.886 17.837 19.000 -0.463 0.000 0.810 258 A HN 0.363 nan 8.150 nan 0.000 0.445 259 V N 0.110 119.913 119.914 -0.186 0.000 2.237 259 V HA -0.287 3.833 4.120 -0.000 0.000 0.245 259 V C 2.484 178.513 176.094 -0.108 0.000 1.046 259 V CA 2.475 64.695 62.300 -0.134 0.000 1.007 259 V CB -0.767 30.984 31.823 -0.120 0.000 0.638 259 V HN 0.479 nan 8.190 nan 0.000 0.445 260 K N 0.023 120.359 120.400 -0.106 0.000 2.032 260 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 260 K C 1.940 178.471 176.600 -0.114 0.000 1.048 260 K CA 1.361 57.593 56.287 -0.092 0.000 0.927 260 K CB -0.722 31.732 32.500 -0.077 0.000 0.712 260 K HN 0.260 nan 8.250 nan 0.000 0.441 261 L N 0.502 121.624 121.223 -0.170 0.000 2.093 261 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 261 L C 1.733 178.525 176.870 -0.130 0.000 1.085 261 L CA 1.410 56.120 54.840 -0.216 0.000 0.755 261 L CB -0.232 41.604 42.059 -0.371 0.000 0.904 261 L HN 0.147 nan 8.230 nan 0.000 0.435 262 L N -1.003 120.160 121.223 -0.100 0.000 2.191 262 L HA -0.198 4.141 4.340 -0.000 0.000 0.212 262 L C 2.342 179.177 176.870 -0.058 0.000 1.103 262 L CA 1.104 55.905 54.840 -0.065 0.000 0.769 262 L CB -0.301 41.726 42.059 -0.053 0.000 0.908 262 L HN 0.334 nan 8.230 nan 0.000 0.438 263 E N -0.396 119.767 120.200 -0.062 0.000 2.076 263 E HA -0.230 4.120 4.350 -0.000 0.000 0.190 263 E C 2.021 178.596 176.600 -0.041 0.000 0.979 263 E CA 0.845 57.214 56.400 -0.052 0.000 0.807 263 E CB 0.099 29.768 29.700 -0.052 0.000 0.761 263 E HN 0.379 nan 8.360 nan 0.000 0.454 264 E N 0.530 120.713 120.200 -0.028 0.000 2.150 264 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 264 E C 1.978 178.640 176.600 0.105 0.000 0.985 264 E CA 0.446 56.861 56.400 0.025 0.000 0.814 264 E CB 0.082 29.806 29.700 0.040 0.000 0.752 264 E HN 0.099 nan 8.360 nan 0.000 0.466 265 L N 1.206 122.447 121.223 0.029 0.000 2.027 265 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 265 L C 1.936 178.801 176.870 -0.007 0.000 1.074 265 L CA 1.886 56.737 54.840 0.019 0.000 0.745 265 L CB -0.278 41.759 42.059 -0.037 0.000 0.898 265 L HN -0.049 nan 8.230 nan 0.000 0.433 266 K N -0.409 119.961 120.400 -0.050 0.000 2.026 266 K HA -0.236 4.083 4.320 -0.000 0.000 0.208 266 K C 2.215 178.775 176.600 -0.067 0.000 1.048 266 K CA 1.767 58.004 56.287 -0.083 0.000 0.929 266 K CB -0.276 32.179 32.500 -0.075 0.000 0.713 266 K HN 0.251 nan 8.250 nan 0.000 0.439 267 K N 0.405 120.764 120.400 -0.068 0.000 2.089 267 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 267 K C 1.830 178.340 176.600 -0.149 0.000 1.048 267 K CA 1.895 58.110 56.287 -0.119 0.000 0.926 267 K CB -0.109 32.291 32.500 -0.166 0.000 0.714 267 K HN 0.318 nan 8.250 nan 0.000 0.448 268 H N -0.472 118.567 119.070 -0.051 0.000 2.436 268 H HA 0.065 4.621 4.556 -0.000 0.000 0.294 268 H C 1.322 176.621 175.328 -0.048 0.000 1.048 268 H CA 1.021 57.045 56.048 -0.040 0.000 1.353 268 H CB 0.260 30.001 29.762 -0.036 0.000 1.414 268 H HN 0.095 nan 8.280 nan 0.000 0.536 269 L N -0.100 121.139 121.223 0.026 0.000 2.627 269 L HA 0.169 4.509 4.340 -0.000 0.000 0.232 269 L C 0.922 177.762 176.870 -0.050 0.000 1.150 269 L CA 0.281 55.089 54.840 -0.053 0.000 0.917 269 L CB -0.132 41.788 42.059 -0.232 0.000 1.104 269 L HN 0.449 nan 8.230 nan 0.000 0.445 270 G N 1.514 110.295 108.800 -0.031 0.000 2.323 270 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.292 270 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.292 270 G C 0.497 175.374 174.900 -0.038 0.000 1.040 270 G CA 0.394 45.477 45.100 -0.027 0.000 0.942 270 G HN 0.417 nan 8.290 nan 0.000 0.506 271 I N 0.000 120.531 120.570 -0.065 0.000 2.984 271 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 271 I CA 0.000 61.257 61.300 -0.072 0.000 1.566 271 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 271 I HN 0.000 nan 8.210 nan 0.000 0.494