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 2q2q_1_E DATA FIRST_RESID 2 DATA SEQUENCE TLKGKTALVT GSTSGIGLGI AQVLARAGAN IVLNGFGDPA PALAEIARHG DATA SEQUENCE VKAVHHPADL SDVAQIEALF ALAEREFGGV DILVNNAGIQ HVAPVEQFPL DATA SEQUENCE ESWDKIIALN LSAVFHGTRL ALPGMRARNW GRIINIASVH GLVGSTGKAA DATA SEQUENCE YVAAKHGVVG LTKVVGLETA TSNVTCNAIC PGWVLTPLVQ KQIDDRAXXX DATA SEQUENCE XXXLQAQHDL LAEKQPSLAF VTPEHLGELV LFLCSEAGSQ VRGAAWNVDG DATA SEQUENCE GWLAQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.638 174.700 -0.103 0.000 1.109 2 T CA 0.000 62.059 62.100 -0.069 0.000 1.349 2 T CB 0.000 68.841 68.868 -0.044 0.000 0.612 3 L N 1.733 122.898 121.223 -0.097 0.000 2.791 3 L HA 0.424 4.764 4.340 -0.000 0.000 0.239 3 L C 0.581 177.373 176.870 -0.129 0.000 1.203 3 L CA -0.158 54.607 54.840 -0.125 0.000 1.002 3 L CB 0.066 42.071 42.059 -0.090 0.000 1.295 3 L HN 0.084 nan 8.230 nan 0.000 0.504 4 K N 0.973 121.305 120.400 -0.112 0.000 2.448 4 K HA 0.198 4.517 4.320 -0.000 0.000 0.278 4 K C 1.273 177.805 176.600 -0.113 0.000 1.009 4 K CA 1.032 57.260 56.287 -0.098 0.000 0.995 4 K CB 0.481 32.937 32.500 -0.073 0.000 0.917 4 K HN 0.233 nan 8.250 nan 0.000 0.481 5 G N 2.847 111.588 108.800 -0.099 0.000 2.184 5 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.264 5 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.264 5 G C -0.319 174.517 174.900 -0.106 0.000 0.975 5 G CA 0.636 45.681 45.100 -0.091 0.000 0.642 5 G HN 0.605 nan 8.290 nan 0.000 0.536 6 K N 0.036 120.355 120.400 -0.135 0.000 2.168 6 K HA 0.685 5.004 4.320 -0.000 0.000 0.239 6 K C -0.686 175.836 176.600 -0.130 0.000 0.999 6 K CA -0.407 55.809 56.287 -0.119 0.000 0.900 6 K CB 1.438 33.853 32.500 -0.142 0.000 1.111 6 K HN 0.063 nan 8.250 nan 0.000 0.452 7 T N 0.767 115.269 114.554 -0.086 0.000 2.881 7 T HA 0.448 4.798 4.350 -0.000 0.000 0.291 7 T C -1.103 173.563 174.700 -0.056 0.000 0.990 7 T CA -0.712 61.298 62.100 -0.152 0.000 0.976 7 T CB 1.483 70.311 68.868 -0.066 0.000 0.970 7 T HN 0.657 nan 8.240 nan 0.000 0.438 8 A N 3.489 126.255 122.820 -0.091 0.000 2.317 8 A HA 0.853 5.173 4.320 -0.000 0.000 0.327 8 A C -0.692 176.861 177.584 -0.051 0.000 1.178 8 A CA -0.731 51.285 52.037 -0.035 0.000 0.817 8 A CB 0.788 19.767 19.000 -0.036 0.000 1.189 8 A HN 0.876 nan 8.150 nan 0.000 0.489 9 L N 3.500 124.698 121.223 -0.041 0.000 2.313 9 L HA 0.708 5.048 4.340 -0.000 0.000 0.283 9 L C -1.392 175.441 176.870 -0.061 0.000 1.013 9 L CA -0.604 54.183 54.840 -0.088 0.000 0.816 9 L CB 1.586 43.520 42.059 -0.208 0.000 1.236 9 L HN 0.432 nan 8.230 nan 0.000 0.419 10 V N 3.233 123.117 119.914 -0.050 0.000 2.407 10 V HA 0.380 4.500 4.120 -0.000 0.000 0.291 10 V C 0.323 176.395 176.094 -0.037 0.000 1.018 10 V CA -0.558 61.725 62.300 -0.028 0.000 0.842 10 V CB 1.785 33.603 31.823 -0.008 0.000 0.996 10 V HN 0.856 nan 8.190 nan 0.000 0.426 11 T N 0.749 115.282 114.554 -0.036 0.000 2.904 11 T HA 0.537 4.887 4.350 -0.000 0.000 0.290 11 T C 1.027 175.705 174.700 -0.036 0.000 1.018 11 T CA 0.385 62.457 62.100 -0.047 0.000 1.075 11 T CB 1.343 70.192 68.868 -0.033 0.000 0.986 11 T HN 2.014 nan 8.240 nan 0.000 0.523 12 G N 1.495 110.259 108.800 -0.059 0.000 2.295 12 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.287 12 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.287 12 G C 0.450 175.344 174.900 -0.010 0.000 1.055 12 G CA 0.268 45.335 45.100 -0.055 0.000 0.922 12 G HN 1.627 nan 8.290 nan 0.000 0.503 13 S N -2.044 113.663 115.700 0.012 0.000 2.568 13 S HA 0.301 4.771 4.470 -0.000 0.000 0.232 13 S C 1.479 176.108 174.600 0.048 0.000 0.975 13 S CA 0.976 59.194 58.200 0.031 0.000 0.949 13 S CB 0.918 64.139 63.200 0.034 0.000 0.829 13 S HN 0.362 nan 8.310 nan 0.000 0.479 14 T N 2.524 117.109 114.554 0.053 0.000 2.995 14 T HA 0.143 4.493 4.350 -0.000 0.000 0.269 14 T C 0.814 175.526 174.700 0.020 0.000 1.091 14 T CA 1.168 63.292 62.100 0.040 0.000 1.128 14 T CB -0.200 68.708 68.868 0.066 0.000 0.891 14 T HN 0.760 nan 8.240 nan 0.000 0.492 15 S N -2.202 113.512 115.700 0.023 0.000 2.727 15 S HA 0.613 5.083 4.470 -0.000 0.000 0.278 15 S C 0.637 175.249 174.600 0.020 0.000 1.186 15 S CA -0.037 58.175 58.200 0.019 0.000 0.836 15 S CB 0.970 64.183 63.200 0.021 0.000 1.186 15 S HN 0.638 nan 8.310 nan 0.000 0.499 16 G N 1.250 110.059 108.800 0.015 0.000 2.602 16 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.306 16 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.306 16 G C 0.815 175.727 174.900 0.021 0.000 1.301 16 G CA 0.609 45.719 45.100 0.016 0.000 0.974 16 G HN 1.293 nan 8.290 nan 0.000 0.547 17 I N 1.592 122.181 120.570 0.031 0.000 2.226 17 I HA -0.106 4.063 4.170 -0.000 0.000 0.245 17 I C 3.140 179.275 176.117 0.030 0.000 1.100 17 I CA 1.866 63.187 61.300 0.035 0.000 1.374 17 I CB -0.832 37.197 38.000 0.050 0.000 1.057 17 I HN 0.655 nan 8.210 nan 0.000 0.413 18 G N 1.186 110.002 108.800 0.027 0.000 2.476 18 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 18 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 18 G C 1.620 176.534 174.900 0.023 0.000 1.164 18 G CA 0.831 45.944 45.100 0.021 0.000 0.768 18 G HN 0.248 nan 8.290 nan 0.000 0.560 19 L N 1.788 123.026 121.223 0.025 0.000 2.012 19 L HA 0.083 4.423 4.340 -0.000 0.000 0.210 19 L C 2.867 179.755 176.870 0.031 0.000 1.073 19 L CA 2.494 57.351 54.840 0.028 0.000 0.748 19 L CB -1.243 40.831 42.059 0.024 0.000 0.891 19 L HN 0.194 nan 8.230 nan 0.000 0.431 20 G N -0.207 108.610 108.800 0.027 0.000 2.476 20 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 20 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 20 G C 1.665 176.583 174.900 0.030 0.000 1.164 20 G CA 1.352 46.469 45.100 0.028 0.000 0.768 20 G HN 0.502 nan 8.290 nan 0.000 0.560 21 I N 1.320 121.907 120.570 0.029 0.000 2.179 21 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 21 I C 3.323 179.448 176.117 0.014 0.000 1.088 21 I CA 0.967 62.283 61.300 0.026 0.000 1.357 21 I CB -0.331 37.684 38.000 0.025 0.000 1.051 21 I HN 0.252 nan 8.210 nan 0.000 0.409 22 A N 0.415 123.245 122.820 0.016 0.000 1.940 22 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 22 A C 2.260 179.850 177.584 0.011 0.000 1.176 22 A CA 1.667 53.711 52.037 0.012 0.000 0.631 22 A CB -0.620 18.393 19.000 0.023 0.000 0.814 22 A HN 0.518 nan 8.150 nan 0.000 0.446 23 Q N -0.505 119.314 119.800 0.031 0.000 2.079 23 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 23 Q C 2.163 178.101 176.000 -0.104 0.000 0.974 23 Q CA 1.570 57.402 55.803 0.048 0.000 0.840 23 Q CB -0.442 28.369 28.738 0.121 0.000 0.898 23 Q HN 0.510 nan 8.270 nan 0.000 0.430 24 V N 1.053 120.931 119.914 -0.059 0.000 2.287 24 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 24 V C 2.171 178.203 176.094 -0.104 0.000 1.053 24 V CA 1.441 63.695 62.300 -0.077 0.000 1.027 24 V CB -0.505 31.314 31.823 -0.007 0.000 0.646 24 V HN 0.266 nan 8.190 nan 0.000 0.447 25 L N 0.365 121.546 121.223 -0.070 0.000 2.046 25 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 25 L C 2.629 179.432 176.870 -0.112 0.000 1.077 25 L CA 2.199 56.998 54.840 -0.067 0.000 0.747 25 L CB -1.642 40.394 42.059 -0.039 0.000 0.896 25 L HN 0.312 nan 8.230 nan 0.000 0.432 26 A N -0.956 121.784 122.820 -0.134 0.000 1.902 26 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 26 A C 2.536 179.936 177.584 -0.306 0.000 1.181 26 A CA 1.557 53.507 52.037 -0.145 0.000 0.623 26 A CB -0.513 18.481 19.000 -0.009 0.000 0.818 26 A HN 0.307 nan 8.150 nan 0.000 0.443 27 R N -0.634 119.499 120.500 -0.612 0.000 2.091 27 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 27 R C 2.190 178.367 176.300 -0.205 0.000 1.136 27 R CA 1.367 57.131 56.100 -0.559 0.000 0.959 27 R CB -0.372 29.660 30.300 -0.446 0.000 0.856 27 R HN 0.489 nan 8.270 nan 0.000 0.437 28 A N -0.678 122.050 122.820 -0.154 0.000 2.209 28 A HA 0.098 4.418 4.320 -0.000 0.000 0.212 28 A C 1.270 178.805 177.584 -0.082 0.000 1.158 28 A CA 1.150 53.134 52.037 -0.089 0.000 0.742 28 A CB -0.081 18.881 19.000 -0.064 0.000 0.790 28 A HN 0.568 nan 8.150 nan 0.000 0.472 29 G N -2.535 106.210 108.800 -0.092 0.000 2.144 29 G HA2 0.157 4.117 3.960 -0.000 0.000 0.218 29 G HA3 0.157 4.117 3.960 -0.000 0.000 0.218 29 G C 0.325 175.169 174.900 -0.093 0.000 0.988 29 G CA 0.145 45.201 45.100 -0.074 0.000 0.659 29 G HN 1.514 nan 8.290 nan 0.000 0.522 30 A N 0.114 122.870 122.820 -0.107 0.000 2.371 30 A HA 0.624 4.944 4.320 -0.000 0.000 0.257 30 A C 0.564 178.036 177.584 -0.187 0.000 1.089 30 A CA -0.213 51.742 52.037 -0.135 0.000 0.794 30 A CB 0.301 19.236 19.000 -0.107 0.000 1.029 30 A HN 0.357 nan 8.150 nan 0.000 0.488 31 N N 0.670 119.190 118.700 -0.300 0.000 2.508 31 N HA 0.323 5.063 4.740 -0.000 0.000 0.264 31 N C -0.607 174.590 175.510 -0.522 0.000 1.216 31 N CA 0.070 52.803 53.050 -0.528 0.000 0.943 31 N CB 0.746 38.635 38.487 -0.997 0.000 1.113 31 N HN 0.400 nan 8.380 nan 0.000 0.447 32 I N 1.641 121.954 120.570 -0.428 0.000 2.436 32 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 32 I C -0.343 175.762 176.117 -0.020 0.000 1.010 32 I CA -0.757 60.434 61.300 -0.181 0.000 1.098 32 I CB 1.479 39.445 38.000 -0.057 0.000 1.266 32 I HN 0.041 nan 8.210 nan 0.000 0.434 33 V N 7.249 127.175 119.914 0.021 0.000 2.350 33 V HA 0.427 4.547 4.120 -0.000 0.000 0.276 33 V C 0.368 176.482 176.094 0.033 0.000 1.028 33 V CA -0.457 61.902 62.300 0.099 0.000 0.860 33 V CB 1.494 33.347 31.823 0.050 0.000 0.990 33 V HN 0.458 nan 8.190 nan 0.000 0.453 34 L N 4.394 125.664 121.223 0.079 0.000 2.358 34 L HA 0.688 5.028 4.340 -0.000 0.000 0.268 34 L C -0.070 176.835 176.870 0.058 0.000 1.032 34 L CA -0.398 54.501 54.840 0.098 0.000 0.805 34 L CB 1.689 43.861 42.059 0.188 0.000 1.253 34 L HN 0.759 nan 8.230 nan 0.000 0.452 35 N N -0.375 118.375 118.700 0.084 0.000 2.710 35 N HA 0.768 5.508 4.740 -0.000 0.000 0.257 35 N C -0.935 174.605 175.510 0.050 0.000 1.327 35 N CA 0.276 53.296 53.050 -0.051 0.000 0.861 35 N CB 2.255 40.679 38.487 -0.106 0.000 1.532 35 N HN 0.921 nan 8.380 nan 0.000 0.499 36 G N -0.229 108.568 108.800 -0.005 0.000 2.347 36 G HA2 0.165 4.125 3.960 -0.000 0.000 0.477 36 G HA3 0.165 4.125 3.960 -0.000 0.000 0.477 36 G C -1.685 173.286 174.900 0.117 0.000 1.349 36 G CA -0.922 44.121 45.100 -0.095 0.000 1.000 36 G HN 0.343 nan 8.290 nan 0.000 0.605 37 F N 0.830 120.858 119.950 0.131 0.000 2.375 37 F HA 0.823 5.349 4.527 -0.001 0.000 0.317 37 F C 1.319 177.154 175.800 0.058 0.000 1.124 37 F CA 0.156 58.213 58.000 0.096 0.000 1.050 37 F CB 0.728 39.767 39.000 0.065 0.000 1.314 37 F HN 2.012 nan 8.300 nan 0.000 0.511 38 G N 0.499 109.440 108.800 0.235 0.000 2.829 38 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.628 38 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.628 38 G C -0.803 174.117 174.900 0.033 0.000 1.412 38 G CA -0.774 44.387 45.100 0.102 0.000 0.864 38 G HN 0.819 nan 8.290 nan 0.000 0.544 39 D N 1.017 121.413 120.400 -0.005 0.000 2.570 39 D HA 0.147 4.787 4.640 -0.000 0.000 0.243 39 D C 0.039 176.262 176.300 -0.128 0.000 1.171 39 D CA -0.421 53.547 54.000 -0.053 0.000 0.879 39 D CB 0.996 41.775 40.800 -0.035 0.000 1.143 39 D HN 0.195 nan 8.370 nan 0.000 0.511 40 P HA 0.025 nan 4.420 nan 0.000 0.241 40 P C 0.889 178.072 177.300 -0.195 0.000 1.191 40 P CA 0.177 63.033 63.100 -0.406 0.000 0.771 40 P CB 0.301 31.456 31.700 -0.907 0.000 0.929 41 A N 1.869 124.620 122.820 -0.116 0.000 1.933 41 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 41 A C -0.029 177.527 177.584 -0.047 0.000 1.175 41 A CA 1.498 53.496 52.037 -0.065 0.000 0.628 41 A CB -2.064 16.910 19.000 -0.043 0.000 0.814 41 A HN 0.234 nan 8.150 nan 0.000 0.444 42 P HA -0.098 nan 4.420 nan 0.000 0.217 42 P C 1.636 178.921 177.300 -0.023 0.000 1.150 42 P CA 1.885 64.968 63.100 -0.029 0.000 0.832 42 P CB -0.182 31.504 31.700 -0.023 0.000 0.787 43 A N -0.169 122.632 122.820 -0.030 0.000 1.898 43 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 43 A C 2.304 179.890 177.584 0.003 0.000 1.181 43 A CA 1.413 53.445 52.037 -0.009 0.000 0.620 43 A CB -1.646 17.349 19.000 -0.008 0.000 0.819 43 A HN 0.117 nan 8.150 nan 0.000 0.442 44 L N -0.583 120.635 121.223 -0.009 0.000 2.131 44 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 44 L C 3.022 179.896 176.870 0.007 0.000 1.092 44 L CA 1.032 55.880 54.840 0.014 0.000 0.759 44 L CB -0.514 41.553 42.059 0.014 0.000 0.903 44 L HN 0.410 nan 8.230 nan 0.000 0.435 45 A N -0.284 122.530 122.820 -0.010 0.000 1.902 45 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 45 A C 2.266 179.830 177.584 -0.033 0.000 1.181 45 A CA 1.482 53.507 52.037 -0.020 0.000 0.623 45 A CB -0.337 18.648 19.000 -0.024 0.000 0.818 45 A HN 0.360 nan 8.150 nan 0.000 0.443 46 E N -0.209 119.979 120.200 -0.020 0.000 2.058 46 E HA -0.207 4.142 4.350 -0.000 0.000 0.194 46 E C 1.999 178.589 176.600 -0.017 0.000 0.997 46 E CA 1.747 58.133 56.400 -0.023 0.000 0.801 46 E CB -0.529 29.181 29.700 0.017 0.000 0.746 46 E HN 0.844 nan 8.360 nan 0.000 0.450 47 I N -0.786 119.809 120.570 0.042 0.000 2.584 47 I HA 0.093 4.263 4.170 -0.000 0.000 0.255 47 I C 2.164 178.315 176.117 0.057 0.000 1.145 47 I CA 1.320 62.686 61.300 0.109 0.000 1.462 47 I CB -0.228 37.843 38.000 0.117 0.000 1.102 47 I HN -0.082 nan 8.210 nan 0.000 0.433 48 A N 1.656 124.486 122.820 0.018 0.000 1.978 48 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 48 A C 2.478 180.039 177.584 -0.037 0.000 1.170 48 A CA 1.664 53.706 52.037 0.007 0.000 0.636 48 A CB -0.883 18.122 19.000 0.008 0.000 0.810 48 A HN 0.530 nan 8.150 nan 0.000 0.448 49 R N 0.012 120.445 120.500 -0.111 0.000 2.117 49 R HA -0.190 4.150 4.340 -0.000 0.000 0.243 49 R C 1.205 177.371 176.300 -0.223 0.000 1.143 49 R CA 2.024 58.005 56.100 -0.198 0.000 0.968 49 R CB -0.841 29.282 30.300 -0.296 0.000 0.863 49 R HN 0.698 nan 8.270 nan 0.000 0.444 50 H N -0.690 118.380 119.070 0.000 0.000 2.556 50 H HA 0.100 4.657 4.556 0.001 0.000 0.268 50 H C 0.855 176.179 175.328 -0.006 0.000 0.996 50 H CA 0.904 56.950 56.048 -0.004 0.000 1.157 50 H CB -0.071 29.686 29.762 -0.008 0.000 1.355 50 H HN 0.536 nan 8.280 nan 0.000 0.597 51 G N 1.025 109.862 108.800 0.063 0.000 2.198 51 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.257 51 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.257 51 G C 0.085 175.011 174.900 0.043 0.000 1.042 51 G CA 0.594 45.718 45.100 0.041 0.000 0.791 51 G HN 0.407 nan 8.290 nan 0.000 0.502 52 V N -0.649 119.294 119.914 0.050 0.000 3.046 52 V HA 0.722 4.842 4.120 -0.000 0.000 0.316 52 V C 0.049 176.164 176.094 0.036 0.000 1.104 52 V CA -1.403 60.910 62.300 0.022 0.000 1.006 52 V CB 1.683 33.502 31.823 -0.007 0.000 1.058 52 V HN 0.175 nan 8.190 nan 0.000 0.440 53 K N 3.468 123.891 120.400 0.039 0.000 2.412 53 K HA 0.482 4.802 4.320 -0.000 0.000 0.284 53 K C -0.203 176.487 176.600 0.150 0.000 1.046 53 K CA 0.270 56.650 56.287 0.157 0.000 0.999 53 K CB 0.755 33.494 32.500 0.399 0.000 0.941 53 K HN 0.786 nan 8.250 nan 0.000 0.474 54 A N 2.708 125.656 122.820 0.215 0.000 2.365 54 A HA 0.669 4.989 4.320 -0.000 0.000 0.318 54 A C -1.081 176.661 177.584 0.263 0.000 1.091 54 A CA -0.740 51.425 52.037 0.214 0.000 0.763 54 A CB 1.787 20.858 19.000 0.117 0.000 1.248 54 A HN 0.436 nan 8.150 nan 0.000 0.442 55 V N 2.508 122.594 119.914 0.286 0.000 3.007 55 V HA 0.547 4.667 4.120 -0.000 0.000 0.311 55 V C -1.081 175.135 176.094 0.205 0.000 1.120 55 V CA -0.583 61.836 62.300 0.199 0.000 0.980 55 V CB 2.080 33.974 31.823 0.119 0.000 1.033 55 V HN 1.094 nan 8.190 nan 0.000 0.429 56 H N 4.090 123.207 119.070 0.079 0.000 2.616 56 H HA 0.626 5.182 4.556 0.000 0.000 0.353 56 H C -1.791 173.600 175.328 0.105 0.000 1.170 56 H CA -0.420 55.672 56.048 0.074 0.000 1.212 56 H CB 2.038 31.829 29.762 0.048 0.000 1.653 56 H HN 0.922 nan 8.280 nan 0.000 0.537 57 H N 3.882 122.491 119.070 -0.769 0.000 2.966 57 H HA 0.239 4.795 4.556 -0.000 0.000 0.347 57 H C -2.444 172.479 175.328 -0.675 0.000 1.048 57 H CA -1.637 54.107 56.048 -0.506 0.000 1.295 57 H CB 2.214 31.827 29.762 -0.249 0.000 1.744 57 H HN 0.386 nan 8.280 nan 0.000 0.513 58 P HA 0.146 nan 4.420 nan 0.000 0.253 58 P C -0.286 177.090 177.300 0.126 0.000 1.459 58 P CA -0.045 63.010 63.100 -0.074 0.000 0.908 58 P CB -0.252 31.514 31.700 0.110 0.000 1.470 59 A N 1.161 124.120 122.820 0.233 0.000 2.566 59 A HA -0.009 4.310 4.320 -0.000 0.000 0.245 59 A C 0.394 178.086 177.584 0.180 0.000 1.056 59 A CA 0.294 52.492 52.037 0.270 0.000 0.757 59 A CB -0.418 18.729 19.000 0.245 0.000 0.979 59 A HN 0.097 nan 8.150 nan 0.000 0.508 60 D N 2.907 123.471 120.400 0.273 0.000 2.365 60 D HA 0.235 4.875 4.640 -0.000 0.000 0.237 60 D C 0.844 177.241 176.300 0.162 0.000 1.190 60 D CA -0.221 53.979 54.000 0.334 0.000 0.867 60 D CB 0.298 41.342 40.800 0.405 0.000 1.050 60 D HN 0.442 nan 8.370 nan 0.000 0.491 61 L N 2.785 124.056 121.223 0.080 0.000 2.551 61 L HA -0.094 4.246 4.340 -0.000 0.000 0.228 61 L C 2.074 178.994 176.870 0.083 0.000 1.153 61 L CA 0.581 55.461 54.840 0.066 0.000 0.851 61 L CB -0.457 41.622 42.059 0.034 0.000 0.959 61 L HN 0.378 nan 8.230 nan 0.000 0.451 62 S N -2.234 113.526 115.700 0.101 0.000 2.607 62 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 62 S C 0.568 175.213 174.600 0.074 0.000 0.969 62 S CA -0.057 58.199 58.200 0.094 0.000 0.927 62 S CB -0.259 63.004 63.200 0.105 0.000 0.772 62 S HN 0.325 nan 8.310 nan 0.000 0.533 63 D N 0.962 121.401 120.400 0.064 0.000 2.453 63 D HA 0.347 4.987 4.640 -0.000 0.000 0.238 63 D C 1.049 177.340 176.300 -0.014 0.000 1.088 63 D CA -0.668 53.352 54.000 0.033 0.000 0.854 63 D CB 1.668 42.502 40.800 0.056 0.000 1.076 63 D HN -0.069 nan 8.370 nan 0.000 0.533 64 V N 3.952 123.812 119.914 -0.089 0.000 2.380 64 V HA -0.272 3.848 4.120 -0.000 0.000 0.251 64 V C 2.519 178.547 176.094 -0.110 0.000 1.063 64 V CA 2.275 64.448 62.300 -0.211 0.000 1.055 64 V CB -0.881 30.718 31.823 -0.373 0.000 0.657 64 V HN 0.694 nan 8.190 nan 0.000 0.455 65 A N -0.730 122.059 122.820 -0.053 0.000 1.883 65 A HA -0.329 3.990 4.320 -0.000 0.000 0.217 65 A C 2.212 179.802 177.584 0.010 0.000 1.186 65 A CA 2.222 54.248 52.037 -0.017 0.000 0.624 65 A CB -0.531 18.470 19.000 0.002 0.000 0.822 65 A HN 0.632 nan 8.150 nan 0.000 0.444 66 Q N -0.592 119.229 119.800 0.035 0.000 2.084 66 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 66 Q C 2.071 178.098 176.000 0.045 0.000 0.978 66 Q CA 1.555 57.404 55.803 0.077 0.000 0.844 66 Q CB -0.357 28.452 28.738 0.118 0.000 0.898 66 Q HN 0.775 nan 8.270 nan 0.000 0.426 67 I N 0.869 121.461 120.570 0.037 0.000 2.163 67 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 67 I C 1.939 178.123 176.117 0.111 0.000 1.085 67 I CA 1.408 62.757 61.300 0.082 0.000 1.347 67 I CB -0.391 37.656 38.000 0.077 0.000 1.044 67 I HN 0.238 nan 8.210 nan 0.000 0.408 68 E N 1.068 121.287 120.200 0.031 0.000 2.153 68 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 68 E C 2.331 178.939 176.600 0.013 0.000 0.988 68 E CA 1.157 57.573 56.400 0.027 0.000 0.811 68 E CB -0.184 29.503 29.700 -0.022 0.000 0.746 68 E HN 0.542 nan 8.360 nan 0.000 0.466 69 A N 1.341 124.142 122.820 -0.032 0.000 1.898 69 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 69 A C 2.176 179.565 177.584 -0.324 0.000 1.181 69 A CA 0.960 52.939 52.037 -0.097 0.000 0.620 69 A CB -0.483 18.513 19.000 -0.006 0.000 0.819 69 A HN 0.238 nan 8.150 nan 0.000 0.442 70 L N -1.337 119.612 121.223 -0.457 0.000 1.994 70 L HA -0.068 4.271 4.340 -0.000 0.000 0.208 70 L C 2.132 178.779 176.870 -0.371 0.000 1.071 70 L CA 2.062 56.533 54.840 -0.616 0.000 0.745 70 L CB -0.831 40.967 42.059 -0.435 0.000 0.892 70 L HN 0.327 nan 8.230 nan 0.000 0.431 71 F N -0.085 119.761 119.950 -0.173 0.000 2.293 71 F HA -0.069 4.458 4.527 0.000 0.000 0.300 71 F C 2.449 178.196 175.800 -0.089 0.000 1.086 71 F CA 1.028 58.967 58.000 -0.101 0.000 1.375 71 F CB -0.929 38.024 39.000 -0.078 0.000 1.045 71 F HN 0.226 nan 8.300 nan 0.000 0.516 72 A N -0.030 122.817 122.820 0.044 0.000 1.902 72 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 72 A C 2.115 179.674 177.584 -0.042 0.000 1.181 72 A CA 1.594 53.630 52.037 -0.001 0.000 0.623 72 A CB -0.993 17.997 19.000 -0.017 0.000 0.818 72 A HN 0.371 nan 8.150 nan 0.000 0.443 73 L N -0.326 120.836 121.223 -0.103 0.000 2.027 73 L HA -0.006 4.334 4.340 -0.000 0.000 0.206 73 L C 2.672 179.480 176.870 -0.104 0.000 1.074 73 L CA 2.111 56.889 54.840 -0.103 0.000 0.745 73 L CB -0.685 41.310 42.059 -0.108 0.000 0.898 73 L HN 0.332 nan 8.230 nan 0.000 0.433 74 A N -0.641 122.119 122.820 -0.100 0.000 1.927 74 A HA -0.322 3.998 4.320 -0.000 0.000 0.220 74 A C 2.219 179.813 177.584 0.018 0.000 1.185 74 A CA 2.205 54.230 52.037 -0.021 0.000 0.639 74 A CB -0.803 18.162 19.000 -0.058 0.000 0.820 74 A HN 0.584 nan 8.150 nan 0.000 0.451 75 E N -0.466 119.743 120.200 0.015 0.000 2.047 75 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 75 E C 2.238 178.821 176.600 -0.029 0.000 0.987 75 E CA 1.310 57.722 56.400 0.021 0.000 0.799 75 E CB -0.126 29.593 29.700 0.031 0.000 0.752 75 E HN 0.642 nan 8.360 nan 0.000 0.449 76 R N 0.218 120.681 120.500 -0.062 0.000 2.237 76 R HA -0.053 4.287 4.340 -0.000 0.000 0.219 76 R C 1.779 177.984 176.300 -0.158 0.000 1.080 76 R CA 0.919 56.968 56.100 -0.084 0.000 0.995 76 R CB 0.007 30.264 30.300 -0.071 0.000 0.875 76 R HN 0.134 nan 8.270 nan 0.000 0.462 77 E N -0.356 119.682 120.200 -0.270 0.000 2.110 77 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 77 E C 1.248 177.488 176.600 -0.601 0.000 0.950 77 E CA 0.933 56.989 56.400 -0.574 0.000 0.840 77 E CB 0.177 29.303 29.700 -0.957 0.000 0.809 77 E HN 0.229 nan 8.360 nan 0.000 0.465 78 F N -0.352 119.596 119.950 -0.004 0.000 2.720 78 F HA 0.334 4.861 4.527 -0.001 0.000 0.301 78 F C 1.373 177.176 175.800 0.005 0.000 1.103 78 F CA 0.446 58.445 58.000 -0.001 0.000 1.291 78 F CB 0.444 39.442 39.000 -0.004 0.000 1.086 78 F HN 0.102 nan 8.300 nan 0.000 0.592 79 G N 0.651 109.514 108.800 0.105 0.000 2.221 79 G HA2 0.149 4.109 3.960 -0.000 0.000 0.265 79 G HA3 0.149 4.109 3.960 -0.000 0.000 0.265 79 G C 0.402 175.357 174.900 0.091 0.000 1.041 79 G CA 0.157 45.301 45.100 0.073 0.000 0.807 79 G HN 1.048 nan 8.290 nan 0.000 0.502 80 G N -2.503 106.370 108.800 0.121 0.000 2.351 80 G HA2 0.515 4.475 3.960 -0.000 0.000 0.296 80 G HA3 0.515 4.475 3.960 -0.000 0.000 0.296 80 G C -1.060 173.925 174.900 0.141 0.000 1.685 80 G CA 0.023 45.195 45.100 0.120 0.000 0.936 80 G HN 1.216 nan 8.290 nan 0.000 0.714 81 V N 2.437 122.441 119.914 0.149 0.000 2.350 81 V HA 0.350 4.470 4.120 -0.000 0.000 0.276 81 V C 0.175 176.355 176.094 0.144 0.000 1.028 81 V CA -0.326 62.060 62.300 0.143 0.000 0.860 81 V CB 1.485 33.417 31.823 0.183 0.000 0.990 81 V HN 0.810 nan 8.190 nan 0.000 0.453 82 D N 4.070 124.561 120.400 0.151 0.000 2.277 82 D HA 0.214 4.854 4.640 -0.000 0.000 0.209 82 D C 0.338 176.793 176.300 0.258 0.000 0.970 82 D CA 1.096 55.250 54.000 0.257 0.000 0.874 82 D CB 1.068 42.048 40.800 0.301 0.000 0.982 82 D HN 0.403 nan 8.370 nan 0.000 0.504 83 I N 1.614 122.285 120.570 0.168 0.000 2.500 83 I HA 0.170 4.339 4.170 -0.000 0.000 0.286 83 I C -1.277 174.875 176.117 0.058 0.000 1.063 83 I CA -0.839 60.526 61.300 0.108 0.000 1.062 83 I CB 2.620 40.697 38.000 0.128 0.000 1.223 83 I HN -0.222 nan 8.210 nan 0.000 0.435 84 L N 8.665 129.911 121.223 0.038 0.000 2.305 84 L HA 0.641 4.981 4.340 -0.000 0.000 0.284 84 L C -0.969 175.913 176.870 0.019 0.000 1.013 84 L CA -0.387 54.484 54.840 0.052 0.000 0.819 84 L CB 1.643 43.764 42.059 0.103 0.000 1.227 84 L HN 0.311 nan 8.230 nan 0.000 0.417 85 V N 5.344 125.265 119.914 0.012 0.000 2.334 85 V HA 0.441 4.561 4.120 -0.000 0.000 0.281 85 V C -0.252 175.846 176.094 0.007 0.000 1.016 85 V CA -0.732 61.569 62.300 0.001 0.000 0.832 85 V CB 1.124 32.947 31.823 -0.001 0.000 0.999 85 V HN 0.716 nan 8.190 nan 0.000 0.439 86 N N 4.103 122.807 118.700 0.007 0.000 2.482 86 N HA 0.143 4.883 4.740 -0.000 0.000 0.242 86 N C 0.601 176.108 175.510 -0.004 0.000 1.100 86 N CA 0.095 53.151 53.050 0.012 0.000 0.946 86 N CB 1.113 39.607 38.487 0.012 0.000 1.227 86 N HN 0.799 nan 8.380 nan 0.000 0.508 87 N N 1.252 119.951 118.700 -0.002 0.000 2.419 87 N HA 0.078 4.818 4.740 -0.000 0.000 0.216 87 N C 0.054 175.564 175.510 0.001 0.000 1.118 87 N CA -0.222 52.828 53.050 -0.001 0.000 0.850 87 N CB 0.347 38.837 38.487 0.005 0.000 1.292 87 N HN 0.398 nan 8.380 nan 0.000 0.467 88 A N 0.000 122.814 122.820 -0.010 0.000 2.540 88 A HA 0.526 4.846 4.320 -0.000 0.000 0.239 88 A C 0.544 178.131 177.584 0.005 0.000 1.061 88 A CA 0.762 52.788 52.037 -0.018 0.000 0.758 88 A CB -0.450 18.511 19.000 -0.064 0.000 0.991 88 A HN 0.444 nan 8.150 nan 0.000 0.502 89 G N 0.481 109.302 108.800 0.036 0.000 2.632 89 G HA2 0.588 4.548 3.960 -0.000 0.000 0.292 89 G HA3 0.588 4.548 3.960 -0.000 0.000 0.292 89 G C -0.841 174.138 174.900 0.131 0.000 1.465 89 G CA -0.124 45.021 45.100 0.074 0.000 0.824 89 G HN 1.460 nan 8.290 nan 0.000 0.509 90 I N -2.278 118.397 120.570 0.175 0.000 3.108 90 I HA 0.946 5.116 4.170 -0.000 0.000 0.312 90 I C -0.834 175.463 176.117 0.300 0.000 1.095 90 I CA -1.353 60.068 61.300 0.201 0.000 1.000 90 I CB 2.517 40.618 38.000 0.167 0.000 1.229 90 I HN 0.528 nan 8.210 nan 0.000 0.454 91 Q N 1.339 121.276 119.800 0.229 0.000 2.397 91 Q HA 0.575 4.914 4.340 -0.000 0.000 0.275 91 Q C -1.818 174.299 176.000 0.196 0.000 1.090 91 Q CA -0.479 55.428 55.803 0.174 0.000 0.809 91 Q CB 1.789 30.505 28.738 -0.038 0.000 1.362 91 Q HN 0.825 nan 8.270 nan 0.000 0.431 92 H N 0.794 119.917 119.070 0.090 0.000 3.026 92 H HA 0.647 5.203 4.556 -0.000 0.000 0.352 92 H C -1.818 173.485 175.328 -0.041 0.000 1.090 92 H CA -0.482 55.557 56.048 -0.014 0.000 1.268 92 H CB 1.318 31.024 29.762 -0.094 0.000 1.816 92 H HN 0.425 nan 8.280 nan 0.000 0.518 93 V N 3.854 123.476 119.914 -0.486 0.000 2.417 93 V HA 0.893 5.013 4.120 -0.000 0.000 0.291 93 V C -0.370 175.522 176.094 -0.336 0.000 1.024 93 V CA 0.161 62.321 62.300 -0.232 0.000 0.861 93 V CB 0.894 32.652 31.823 -0.109 0.000 0.985 93 V HN 0.995 nan 8.190 nan 0.000 0.436 94 A N 6.447 129.211 122.820 -0.093 0.000 2.573 94 A HA 0.798 5.118 4.320 -0.000 0.000 0.299 94 A C -3.230 174.471 177.584 0.196 0.000 1.060 94 A CA -1.140 50.877 52.037 -0.034 0.000 0.736 94 A CB 1.580 20.482 19.000 -0.164 0.000 1.280 94 A HN 0.563 nan 8.150 nan 0.000 0.401 95 P HA 0.186 nan 4.420 nan 0.000 0.269 95 P C 1.304 178.757 177.300 0.256 0.000 1.217 95 P CA -0.157 63.048 63.100 0.176 0.000 0.783 95 P CB 0.483 32.248 31.700 0.107 0.000 0.898 96 V N 1.454 121.490 119.914 0.203 0.000 2.282 96 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 96 V C 2.106 178.295 176.094 0.159 0.000 1.057 96 V CA 2.411 64.818 62.300 0.178 0.000 1.032 96 V CB -1.223 30.634 31.823 0.056 0.000 0.645 96 V HN 0.723 nan 8.190 nan 0.000 0.447 97 E N 0.030 120.293 120.200 0.106 0.000 2.511 97 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 97 E C 1.474 178.132 176.600 0.097 0.000 1.066 97 E CA 0.698 57.143 56.400 0.074 0.000 0.871 97 E CB 0.076 29.800 29.700 0.041 0.000 0.863 97 E HN 0.658 nan 8.360 nan 0.000 0.520 98 Q N -0.142 119.744 119.800 0.144 0.000 2.159 98 Q HA 0.261 4.601 4.340 -0.000 0.000 0.217 98 Q C -0.945 175.164 176.000 0.181 0.000 0.818 98 Q CA -0.407 55.472 55.803 0.126 0.000 1.008 98 Q CB 0.419 29.212 28.738 0.091 0.000 1.148 98 Q HN 0.178 nan 8.270 nan 0.000 0.491 99 F N 2.213 122.223 119.950 0.100 0.000 2.472 99 F HA 0.289 4.815 4.527 -0.000 0.000 0.364 99 F C -1.994 173.879 175.800 0.121 0.000 1.090 99 F CA -2.456 55.640 58.000 0.160 0.000 1.188 99 F CB 0.797 39.913 39.000 0.193 0.000 1.105 99 F HN -0.032 nan 8.300 nan 0.000 0.536 100 P HA -0.011 nan 4.420 nan 0.000 0.268 100 P C 0.388 177.824 177.300 0.227 0.000 1.205 100 P CA -0.052 63.095 63.100 0.079 0.000 0.771 100 P CB 0.778 32.400 31.700 -0.130 0.000 0.858 101 L N 2.192 123.516 121.223 0.169 0.000 2.017 101 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 101 L C 2.211 179.207 176.870 0.210 0.000 1.073 101 L CA 1.883 56.835 54.840 0.187 0.000 0.745 101 L CB -0.876 41.243 42.059 0.100 0.000 0.894 101 L HN 0.412 nan 8.230 nan 0.000 0.432 102 E N -0.816 119.459 120.200 0.125 0.000 2.153 102 E HA -0.176 4.173 4.350 -0.000 0.000 0.194 102 E C 2.493 179.163 176.600 0.116 0.000 0.988 102 E CA 1.298 57.760 56.400 0.105 0.000 0.811 102 E CB -0.202 29.530 29.700 0.053 0.000 0.746 102 E HN 0.455 nan 8.360 nan 0.000 0.466 103 S N 0.135 115.891 115.700 0.093 0.000 2.387 103 S HA -0.115 4.355 4.470 -0.000 0.000 0.226 103 S C 1.844 176.655 174.600 0.351 0.000 1.026 103 S CA 0.846 59.102 58.200 0.095 0.000 0.972 103 S CB -0.526 62.521 63.200 -0.254 0.000 0.814 103 S HN 0.531 nan 8.310 nan 0.000 0.477 104 W N 2.401 123.904 121.300 0.339 0.000 2.302 104 W HA -0.208 4.451 4.660 -0.000 0.000 0.320 104 W C 1.341 177.922 176.519 0.104 0.000 1.241 104 W CA 2.188 59.641 57.345 0.180 0.000 1.264 104 W CB -0.815 28.682 29.460 0.062 0.000 1.154 104 W HN 0.352 nan 8.180 nan 0.000 0.483 105 D N 0.290 120.861 120.400 0.284 0.000 2.097 105 D HA -0.181 4.458 4.640 -0.000 0.000 0.195 105 D C 2.144 178.459 176.300 0.025 0.000 0.989 105 D CA 1.455 55.543 54.000 0.145 0.000 0.827 105 D CB -0.426 40.489 40.800 0.192 0.000 0.966 105 D HN 0.076 nan 8.370 nan 0.000 0.456 106 K N 0.501 120.937 120.400 0.059 0.000 2.063 106 K HA -0.086 4.233 4.320 -0.000 0.000 0.208 106 K C 2.371 178.982 176.600 0.018 0.000 1.048 106 K CA 0.482 56.800 56.287 0.052 0.000 0.928 106 K CB -0.458 32.087 32.500 0.074 0.000 0.713 106 K HN 0.273 nan 8.250 nan 0.000 0.442 107 I N 1.000 121.563 120.570 -0.011 0.000 2.252 107 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 107 I C 2.147 178.161 176.117 -0.172 0.000 1.102 107 I CA 0.718 61.991 61.300 -0.045 0.000 1.385 107 I CB -0.181 37.831 38.000 0.019 0.000 1.064 107 I HN 0.031 nan 8.210 nan 0.000 0.414 108 I N 1.013 121.384 120.570 -0.331 0.000 2.226 108 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 108 I C 2.859 178.902 176.117 -0.123 0.000 1.100 108 I CA 1.684 62.794 61.300 -0.316 0.000 1.374 108 I CB -1.611 36.126 38.000 -0.439 0.000 1.057 108 I HN 0.186 nan 8.210 nan 0.000 0.413 109 A N 0.827 123.614 122.820 -0.054 0.000 1.883 109 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 109 A C 2.461 180.072 177.584 0.045 0.000 1.186 109 A CA 1.557 53.611 52.037 0.028 0.000 0.624 109 A CB -0.828 18.203 19.000 0.052 0.000 0.822 109 A HN 0.405 nan 8.150 nan 0.000 0.444 110 L N -0.848 120.391 121.223 0.026 0.000 2.084 110 L HA -0.077 4.263 4.340 -0.000 0.000 0.202 110 L C 2.011 178.885 176.870 0.006 0.000 1.074 110 L CA 1.531 56.392 54.840 0.035 0.000 0.757 110 L CB -0.400 41.685 42.059 0.043 0.000 0.918 110 L HN 0.500 nan 8.230 nan 0.000 0.444 111 N N -0.924 117.756 118.700 -0.033 0.000 2.446 111 N HA -0.096 4.644 4.740 -0.000 0.000 0.179 111 N C 1.247 176.701 175.510 -0.094 0.000 1.054 111 N CA 0.405 53.410 53.050 -0.074 0.000 0.905 111 N CB 0.691 39.097 38.487 -0.134 0.000 0.973 111 N HN 0.198 nan 8.380 nan 0.000 0.448 112 L N -0.408 120.767 121.223 -0.081 0.000 2.777 112 L HA 0.273 4.612 4.340 -0.000 0.000 0.172 112 L C 1.893 178.753 176.870 -0.015 0.000 1.179 112 L CA 1.129 55.927 54.840 -0.070 0.000 0.859 112 L CB -0.626 41.366 42.059 -0.111 0.000 1.269 112 L HN -0.224 nan 8.230 nan 0.000 0.511 113 S N 0.818 116.521 115.700 0.006 0.000 2.387 113 S HA -0.191 4.279 4.470 -0.000 0.000 0.230 113 S C 2.044 176.745 174.600 0.168 0.000 1.035 113 S CA 1.362 59.603 58.200 0.068 0.000 1.014 113 S CB -0.714 62.563 63.200 0.127 0.000 0.836 113 S HN 0.631 nan 8.310 nan 0.000 0.466 114 A N 1.228 124.150 122.820 0.171 0.000 1.940 114 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 114 A C 2.340 179.995 177.584 0.120 0.000 1.176 114 A CA 1.715 53.863 52.037 0.185 0.000 0.631 114 A CB -0.940 18.126 19.000 0.110 0.000 0.814 114 A HN 0.373 nan 8.150 nan 0.000 0.446 115 V N -1.013 118.939 119.914 0.063 0.000 2.343 115 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 115 V C 2.301 178.405 176.094 0.017 0.000 1.051 115 V CA 2.104 64.422 62.300 0.030 0.000 1.036 115 V CB -1.177 30.647 31.823 0.003 0.000 0.654 115 V HN 0.642 nan 8.190 nan 0.000 0.451 116 F N 0.794 120.655 119.950 -0.149 0.000 2.126 116 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 116 F C 2.479 178.137 175.800 -0.236 0.000 1.096 116 F CA 2.063 59.924 58.000 -0.232 0.000 1.255 116 F CB -0.489 38.302 39.000 -0.348 0.000 0.997 116 F HN 0.237 nan 8.300 nan 0.000 0.479 117 H N -0.284 118.617 119.070 -0.281 0.000 2.317 117 H HA 0.077 4.632 4.556 -0.000 0.000 0.304 117 H C 2.577 177.664 175.328 -0.401 0.000 1.067 117 H CA 1.213 57.016 56.048 -0.408 0.000 1.352 117 H CB -1.198 28.490 29.762 -0.125 0.000 1.398 117 H HN 0.398 nan 8.280 nan 0.000 0.510 118 G N 0.474 109.218 108.800 -0.094 0.000 2.529 118 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.219 118 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.219 118 G C 1.795 176.480 174.900 -0.358 0.000 1.177 118 G CA 2.016 47.008 45.100 -0.179 0.000 0.773 118 G HN 0.376 nan 8.290 nan 0.000 0.573 119 T N 1.259 115.672 114.554 -0.235 0.000 2.622 119 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 119 T C 2.379 176.885 174.700 -0.323 0.000 1.047 119 T CA 1.725 63.689 62.100 -0.227 0.000 1.159 119 T CB -0.298 68.475 68.868 -0.160 0.000 0.863 119 T HN 0.569 nan 8.240 nan 0.000 0.422 120 R N 1.634 121.860 120.500 -0.456 0.000 2.127 120 R HA -0.055 4.284 4.340 -0.000 0.000 0.238 120 R C 2.241 178.312 176.300 -0.381 0.000 1.134 120 R CA 1.433 57.274 56.100 -0.432 0.000 0.975 120 R CB -0.829 29.112 30.300 -0.598 0.000 0.865 120 R HN 0.390 nan 8.270 nan 0.000 0.447 121 L N 0.611 121.523 121.223 -0.518 0.000 2.131 121 L HA 0.048 4.388 4.340 -0.000 0.000 0.206 121 L C 2.894 179.466 176.870 -0.496 0.000 1.087 121 L CA 1.039 55.530 54.840 -0.582 0.000 0.767 121 L CB -0.505 40.993 42.059 -0.934 0.000 0.917 121 L HN 0.295 nan 8.230 nan 0.000 0.441 122 A N -0.070 122.452 122.820 -0.497 0.000 1.969 122 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 122 A C 2.193 179.715 177.584 -0.103 0.000 1.169 122 A CA 1.238 53.179 52.037 -0.159 0.000 0.635 122 A CB -0.442 18.548 19.000 -0.017 0.000 0.810 122 A HN 0.294 nan 8.150 nan 0.000 0.445 123 L N 0.074 121.209 121.223 -0.145 0.000 2.072 123 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 123 L C -0.758 176.066 176.870 -0.076 0.000 1.079 123 L CA 1.720 56.497 54.840 -0.105 0.000 0.752 123 L CB -1.094 40.895 42.059 -0.117 0.000 0.906 123 L HN 0.116 nan 8.230 nan 0.000 0.436 124 P HA -0.158 nan 4.420 nan 0.000 0.216 124 P C 1.526 178.812 177.300 -0.023 0.000 1.154 124 P CA 1.904 64.974 63.100 -0.050 0.000 0.865 124 P CB -0.315 31.351 31.700 -0.057 0.000 0.789 125 G N -1.389 107.404 108.800 -0.011 0.000 2.422 125 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.218 125 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.218 125 G C 1.406 176.328 174.900 0.036 0.000 1.140 125 G CA 0.689 45.801 45.100 0.021 0.000 0.775 125 G HN 0.211 nan 8.290 nan 0.000 0.545 126 M N -0.069 119.545 119.600 0.024 0.000 2.099 126 M HA 0.028 4.507 4.480 -0.000 0.000 0.262 126 M C 2.757 179.064 176.300 0.011 0.000 1.067 126 M CA 1.139 56.455 55.300 0.027 0.000 1.124 126 M CB -0.250 32.335 32.600 -0.025 0.000 1.353 126 M HN 0.086 nan 8.290 nan 0.000 0.410 127 R N 0.367 120.858 120.500 -0.016 0.000 2.096 127 R HA -0.063 4.276 4.340 -0.000 0.000 0.235 127 R C 2.397 178.700 176.300 0.005 0.000 1.127 127 R CA 1.432 57.522 56.100 -0.017 0.000 0.968 127 R CB -0.590 29.692 30.300 -0.029 0.000 0.861 127 R HN 0.380 nan 8.270 nan 0.000 0.440 128 A N 1.383 124.209 122.820 0.011 0.000 1.877 128 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 128 A C 1.951 179.555 177.584 0.032 0.000 1.186 128 A CA 1.177 53.225 52.037 0.017 0.000 0.620 128 A CB -0.311 18.698 19.000 0.015 0.000 0.822 128 A HN 0.204 nan 8.150 nan 0.000 0.443 129 R N -1.122 119.408 120.500 0.051 0.000 2.313 129 R HA 0.080 4.420 4.340 -0.000 0.000 0.199 129 R C -0.053 176.309 176.300 0.103 0.000 0.958 129 R CA 0.459 56.602 56.100 0.073 0.000 1.047 129 R CB -0.423 29.933 30.300 0.094 0.000 0.955 129 R HN 0.708 nan 8.270 nan 0.000 0.481 130 N N -1.149 117.604 118.700 0.088 0.000 2.747 130 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 130 N C -1.590 174.042 175.510 0.202 0.000 1.107 130 N CA 0.934 54.046 53.050 0.103 0.000 0.707 130 N CB -0.404 38.135 38.487 0.087 0.000 1.054 130 N HN 0.401 nan 8.380 nan 0.000 0.555 131 W N -0.972 120.312 121.300 -0.025 0.000 3.954 131 W HA 0.537 5.196 4.660 -0.000 0.000 0.268 131 W C -0.680 175.820 176.519 -0.032 0.000 1.285 131 W CA 0.162 57.489 57.345 -0.031 0.000 1.240 131 W CB 0.410 29.852 29.460 -0.031 0.000 1.247 131 W HN 0.137 nan 8.180 nan 0.000 0.553 132 G N 3.387 111.710 108.800 -0.794 0.000 2.495 132 G HA2 0.743 4.703 3.960 -0.000 0.000 0.294 132 G HA3 0.743 4.703 3.960 -0.000 0.000 0.294 132 G C -2.063 172.245 174.900 -0.986 0.000 1.397 132 G CA -1.198 43.497 45.100 -0.674 0.000 0.790 132 G HN 0.291 nan 8.290 nan 0.000 0.486 133 R N -0.041 120.126 120.500 -0.555 0.000 2.510 133 R HA 0.411 4.750 4.340 -0.000 0.000 0.287 133 R C -1.261 174.921 176.300 -0.198 0.000 1.084 133 R CA -0.569 55.291 56.100 -0.399 0.000 0.934 133 R CB 1.838 31.926 30.300 -0.353 0.000 1.201 133 R HN 0.516 nan 8.270 nan 0.000 0.431 134 I N 4.564 125.026 120.570 -0.180 0.000 2.362 134 I HA 0.434 4.603 4.170 -0.000 0.000 0.289 134 I C -0.369 175.678 176.117 -0.116 0.000 0.994 134 I CA -0.990 60.242 61.300 -0.113 0.000 1.158 134 I CB 1.478 39.414 38.000 -0.105 0.000 1.315 134 I HN 0.369 nan 8.210 nan 0.000 0.451 135 I N 5.856 126.377 120.570 -0.081 0.000 2.418 135 I HA 0.284 4.454 4.170 -0.000 0.000 0.287 135 I C -0.344 175.736 176.117 -0.060 0.000 1.008 135 I CA -0.193 61.057 61.300 -0.083 0.000 1.104 135 I CB 1.340 39.301 38.000 -0.064 0.000 1.264 135 I HN 0.457 nan 8.210 nan 0.000 0.438 136 N N 6.445 125.101 118.700 -0.072 0.000 2.425 136 N HA 0.429 5.169 4.740 -0.000 0.000 0.268 136 N C -0.827 174.649 175.510 -0.055 0.000 0.991 136 N CA -0.717 52.298 53.050 -0.059 0.000 0.931 136 N CB 1.397 39.843 38.487 -0.068 0.000 1.130 136 N HN 0.359 nan 8.380 nan 0.000 0.493 137 I N 2.929 123.475 120.570 -0.040 0.000 2.278 137 I HA 0.145 4.315 4.170 -0.000 0.000 0.296 137 I C 1.036 177.117 176.117 -0.059 0.000 1.121 137 I CA 0.106 61.387 61.300 -0.033 0.000 1.267 137 I CB -0.631 37.364 38.000 -0.007 0.000 1.447 137 I HN 0.624 nan 8.210 nan 0.000 0.509 138 A N 5.046 127.817 122.820 -0.082 0.000 3.802 138 A HA 0.698 5.018 4.320 -0.000 0.000 0.184 138 A C 0.607 178.117 177.584 -0.124 0.000 1.893 138 A CA 0.263 52.224 52.037 -0.126 0.000 1.357 138 A CB 0.356 19.274 19.000 -0.137 0.000 1.178 138 A HN 0.593 nan 8.150 nan 0.000 0.371 139 S N -3.740 111.869 115.700 -0.152 0.000 2.686 139 S HA 0.244 4.714 4.470 -0.000 0.000 0.273 139 S C 0.583 175.003 174.600 -0.300 0.000 1.060 139 S CA 0.223 58.317 58.200 -0.177 0.000 0.845 139 S CB 0.378 63.538 63.200 -0.067 0.000 1.086 139 S HN 1.831 nan 8.310 nan 0.000 0.461 140 V N 1.183 120.779 119.914 -0.530 0.000 2.527 140 V HA -0.119 4.001 4.120 -0.000 0.000 0.255 140 V C 1.850 177.586 176.094 -0.596 0.000 1.081 140 V CA 2.174 64.022 62.300 -0.754 0.000 1.092 140 V CB -1.301 29.580 31.823 -1.571 0.000 0.673 140 V HN 0.901 nan 8.190 nan 0.000 0.470 141 H N 1.075 119.967 119.070 -0.296 0.000 2.563 141 H HA 0.205 4.761 4.556 -0.000 0.000 0.272 141 H C 2.213 177.516 175.328 -0.042 0.000 1.005 141 H CA 0.865 56.884 56.048 -0.048 0.000 1.171 141 H CB -0.171 29.683 29.762 0.153 0.000 1.351 141 H HN 0.620 nan 8.280 nan 0.000 0.602 142 G N -0.298 108.404 108.800 -0.163 0.000 2.744 142 G HA2 0.038 3.998 3.960 -0.000 0.000 0.211 142 G HA3 0.038 3.998 3.960 -0.000 0.000 0.211 142 G C 1.392 175.782 174.900 -0.850 0.000 1.143 142 G CA 0.101 44.958 45.100 -0.406 0.000 0.788 142 G HN 0.307 nan 8.290 nan 0.000 0.534 143 L N -0.858 120.052 121.223 -0.521 0.000 2.854 143 L HA 0.309 4.648 4.340 -0.000 0.000 0.249 143 L C 0.495 177.352 176.870 -0.022 0.000 1.091 143 L CA 0.003 54.637 54.840 -0.343 0.000 0.935 143 L CB 0.881 42.826 42.059 -0.190 0.000 1.367 143 L HN 0.103 nan 8.230 nan 0.000 0.524 144 V N -3.541 116.445 119.914 0.120 0.000 3.156 144 V HA 0.962 5.082 4.120 -0.000 0.000 0.310 144 V C -0.182 176.153 176.094 0.401 0.000 1.234 144 V CA -0.452 62.004 62.300 0.260 0.000 1.065 144 V CB 1.152 33.092 31.823 0.194 0.000 1.088 144 V HN -0.034 nan 8.190 nan 0.000 0.451 145 G N -0.362 108.635 108.800 0.329 0.000 2.509 145 G HA2 0.718 4.677 3.960 -0.000 0.000 0.328 145 G HA3 0.718 4.677 3.960 -0.000 0.000 0.328 145 G C -0.859 174.258 174.900 0.363 0.000 1.194 145 G CA -0.595 44.687 45.100 0.303 0.000 0.967 145 G HN 1.021 nan 8.290 nan 0.000 0.488 146 S N -1.267 114.585 115.700 0.253 0.000 2.588 146 S HA 0.643 5.113 4.470 -0.000 0.000 0.275 146 S C 0.099 174.777 174.600 0.129 0.000 1.130 146 S CA -0.594 57.743 58.200 0.229 0.000 0.855 146 S CB 1.693 65.067 63.200 0.290 0.000 1.116 146 S HN 1.082 nan 8.310 nan 0.000 0.472 147 T N -0.433 114.196 114.554 0.125 0.000 2.932 147 T HA 0.469 4.819 4.350 -0.000 0.000 0.312 147 T C 1.346 176.112 174.700 0.110 0.000 1.071 147 T CA 0.433 62.596 62.100 0.106 0.000 1.128 147 T CB 0.306 69.230 68.868 0.092 0.000 0.984 147 T HN 1.651 nan 8.240 nan 0.000 0.549 148 G N 1.882 110.762 108.800 0.133 0.000 2.184 148 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 148 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 148 G C 0.362 175.417 174.900 0.259 0.000 0.975 148 G CA 0.473 45.678 45.100 0.175 0.000 0.642 148 G HN 0.822 nan 8.290 nan 0.000 0.536 149 K N 0.134 120.650 120.400 0.194 0.000 2.726 149 K HA 0.632 4.952 4.320 -0.000 0.000 0.209 149 K C 2.158 178.854 176.600 0.160 0.000 1.082 149 K CA 0.345 56.740 56.287 0.181 0.000 1.081 149 K CB 0.271 32.742 32.500 -0.049 0.000 0.830 149 K HN 0.365 nan 8.250 nan 0.000 0.470 150 A N 1.352 124.250 122.820 0.130 0.000 1.870 150 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 150 A C 2.285 179.845 177.584 -0.039 0.000 1.224 150 A CA 2.545 54.575 52.037 -0.011 0.000 0.650 150 A CB -0.700 18.240 19.000 -0.101 0.000 0.836 150 A HN 0.432 nan 8.150 nan 0.000 0.454 151 A N -2.283 120.351 122.820 -0.310 0.000 1.873 151 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 151 A C 2.184 179.659 177.584 -0.182 0.000 1.186 151 A CA 1.678 53.448 52.037 -0.446 0.000 0.616 151 A CB -0.869 17.877 19.000 -0.423 0.000 0.823 151 A HN 0.736 nan 8.150 nan 0.000 0.442 152 Y N 0.723 120.985 120.300 -0.064 0.000 2.097 152 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 152 Y C 2.438 178.315 175.900 -0.038 0.000 1.152 152 Y CA 2.242 60.321 58.100 -0.034 0.000 1.136 152 Y CB -0.287 38.184 38.460 0.020 0.000 0.975 152 Y HN 0.082 nan 8.280 nan 0.000 0.498 153 V N 0.294 120.300 119.914 0.154 0.000 2.332 153 V HA -0.368 3.752 4.120 -0.000 0.000 0.248 153 V C 2.618 178.752 176.094 0.067 0.000 1.055 153 V CA 1.804 64.191 62.300 0.145 0.000 1.038 153 V CB -1.659 30.240 31.823 0.126 0.000 0.651 153 V HN 0.581 nan 8.190 nan 0.000 0.450 154 A N 0.114 122.913 122.820 -0.035 0.000 1.877 154 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 154 A C 2.465 179.996 177.584 -0.089 0.000 1.186 154 A CA 2.271 54.274 52.037 -0.058 0.000 0.620 154 A CB -0.939 18.051 19.000 -0.018 0.000 0.822 154 A HN 0.580 nan 8.150 nan 0.000 0.443 155 A N -0.400 122.300 122.820 -0.201 0.000 1.883 155 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 155 A C 2.114 179.600 177.584 -0.163 0.000 1.186 155 A CA 1.956 53.863 52.037 -0.217 0.000 0.624 155 A CB -0.400 18.432 19.000 -0.279 0.000 0.822 155 A HN 0.365 nan 8.150 nan 0.000 0.444 156 K N -0.575 119.711 120.400 -0.191 0.000 2.057 156 K HA -0.111 4.208 4.320 -0.000 0.000 0.206 156 K C 1.894 178.445 176.600 -0.081 0.000 1.050 156 K CA 1.449 57.623 56.287 -0.188 0.000 0.935 156 K CB -0.694 31.647 32.500 -0.265 0.000 0.715 156 K HN 0.726 nan 8.250 nan 0.000 0.439 157 H N -0.203 118.808 119.070 -0.098 0.000 2.353 157 H HA -0.076 4.479 4.556 -0.000 0.000 0.300 157 H C 2.111 177.399 175.328 -0.067 0.000 1.090 157 H CA 1.389 57.400 56.048 -0.062 0.000 1.327 157 H CB -0.028 29.716 29.762 -0.031 0.000 1.383 157 H HN 0.331 nan 8.280 nan 0.000 0.508 158 G N 0.631 109.462 108.800 0.052 0.000 2.513 158 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 158 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 158 G C 1.910 176.782 174.900 -0.047 0.000 1.160 158 G CA 1.402 46.492 45.100 -0.017 0.000 0.767 158 G HN 0.262 nan 8.290 nan 0.000 0.571 159 V N 0.265 120.137 119.914 -0.071 0.000 2.343 159 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 159 V C 3.039 179.087 176.094 -0.077 0.000 1.051 159 V CA 1.463 63.716 62.300 -0.078 0.000 1.036 159 V CB -0.280 31.484 31.823 -0.099 0.000 0.654 159 V HN 0.263 nan 8.190 nan 0.000 0.451 160 V N 0.873 120.732 119.914 -0.092 0.000 2.343 160 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 160 V C 2.581 178.635 176.094 -0.066 0.000 1.051 160 V CA 2.271 64.513 62.300 -0.096 0.000 1.036 160 V CB -1.292 30.447 31.823 -0.140 0.000 0.654 160 V HN 0.612 nan 8.190 nan 0.000 0.451 161 G N -0.436 108.336 108.800 -0.046 0.000 2.394 161 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 161 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 161 G C 1.550 176.427 174.900 -0.037 0.000 1.165 161 G CA 0.901 45.982 45.100 -0.032 0.000 0.784 161 G HN 0.396 nan 8.290 nan 0.000 0.535 162 L N 1.389 122.587 121.223 -0.041 0.000 2.021 162 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 162 L C 2.912 179.759 176.870 -0.039 0.000 1.074 162 L CA 2.738 57.557 54.840 -0.035 0.000 0.760 162 L CB -1.203 40.839 42.059 -0.028 0.000 0.889 162 L HN 0.228 nan 8.230 nan 0.000 0.433 163 T N -0.162 114.360 114.554 -0.053 0.000 2.653 163 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 163 T C 1.807 176.468 174.700 -0.066 0.000 1.035 163 T CA 2.136 64.195 62.100 -0.068 0.000 1.154 163 T CB -0.243 68.574 68.868 -0.085 0.000 0.862 163 T HN 0.421 nan 8.240 nan 0.000 0.441 164 K N 0.560 120.926 120.400 -0.056 0.000 2.020 164 K HA -0.092 4.227 4.320 -0.000 0.000 0.212 164 K C 2.345 178.920 176.600 -0.042 0.000 1.050 164 K CA 1.342 57.602 56.287 -0.046 0.000 0.929 164 K CB -0.802 31.677 32.500 -0.034 0.000 0.714 164 K HN 0.145 nan 8.250 nan 0.000 0.443 165 V N 1.359 121.251 119.914 -0.035 0.000 2.278 165 V HA -0.264 3.855 4.120 -0.000 0.000 0.251 165 V C 2.315 178.388 176.094 -0.035 0.000 1.062 165 V CA 1.823 64.105 62.300 -0.030 0.000 1.038 165 V CB -0.503 31.305 31.823 -0.024 0.000 0.646 165 V HN 0.139 nan 8.190 nan 0.000 0.447 166 V N 0.565 120.454 119.914 -0.041 0.000 2.453 166 V HA -0.071 4.049 4.120 -0.000 0.000 0.247 166 V C 2.613 178.666 176.094 -0.068 0.000 1.048 166 V CA 1.854 64.124 62.300 -0.050 0.000 1.049 166 V CB -1.188 30.602 31.823 -0.054 0.000 0.672 166 V HN 0.609 nan 8.190 nan 0.000 0.457 167 G N -0.159 108.597 108.800 -0.074 0.000 2.432 167 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 167 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 167 G C 1.575 176.434 174.900 -0.067 0.000 1.135 167 G CA 0.817 45.866 45.100 -0.085 0.000 0.767 167 G HN 0.468 nan 8.290 nan 0.000 0.550 168 L N -0.332 120.860 121.223 -0.052 0.000 2.131 168 L HA 0.067 4.407 4.340 -0.000 0.000 0.206 168 L C 2.793 179.639 176.870 -0.040 0.000 1.087 168 L CA 0.847 55.663 54.840 -0.040 0.000 0.767 168 L CB -0.289 41.752 42.059 -0.031 0.000 0.917 168 L HN 0.227 nan 8.230 nan 0.000 0.441 169 E N -0.350 119.825 120.200 -0.042 0.000 2.150 169 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 169 E C 1.696 178.267 176.600 -0.048 0.000 0.985 169 E CA 1.690 58.067 56.400 -0.039 0.000 0.814 169 E CB 0.079 29.758 29.700 -0.035 0.000 0.752 169 E HN 0.517 nan 8.360 nan 0.000 0.466 170 T N -2.319 112.197 114.554 -0.063 0.000 3.122 170 T HA 0.369 4.719 4.350 -0.000 0.000 0.250 170 T C 1.656 176.311 174.700 -0.075 0.000 1.067 170 T CA 0.302 62.356 62.100 -0.076 0.000 0.966 170 T CB 0.595 69.401 68.868 -0.103 0.000 1.002 170 T HN 0.083 nan 8.240 nan 0.000 0.542 171 A N 2.660 125.443 122.820 -0.061 0.000 1.933 171 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 171 A C 2.502 180.057 177.584 -0.048 0.000 1.175 171 A CA 1.867 53.870 52.037 -0.056 0.000 0.628 171 A CB -1.308 17.667 19.000 -0.041 0.000 0.814 171 A HN 0.674 nan 8.150 nan 0.000 0.444 172 T N -1.655 112.874 114.554 -0.040 0.000 3.252 172 T HA 0.274 4.624 4.350 -0.000 0.000 0.250 172 T C 0.640 175.319 174.700 -0.034 0.000 1.123 172 T CA 0.540 62.622 62.100 -0.031 0.000 1.006 172 T CB -0.688 68.166 68.868 -0.023 0.000 0.992 172 T HN 0.634 nan 8.240 nan 0.000 0.547 173 S N 0.388 116.058 115.700 -0.050 0.000 2.677 173 S HA 0.476 4.946 4.470 -0.000 0.000 0.304 173 S C 0.316 174.869 174.600 -0.079 0.000 1.108 173 S CA -1.036 57.132 58.200 -0.054 0.000 0.944 173 S CB 1.197 64.359 63.200 -0.063 0.000 1.127 173 S HN 0.047 nan 8.310 nan 0.000 0.511 174 N N 0.334 118.989 118.700 -0.076 0.000 2.501 174 N HA 0.132 4.872 4.740 -0.000 0.000 0.195 174 N C -0.399 174.925 175.510 -0.309 0.000 1.213 174 N CA 0.197 53.169 53.050 -0.130 0.000 0.864 174 N CB -0.232 38.245 38.487 -0.017 0.000 0.999 174 N HN 0.403 nan 8.380 nan 0.000 0.454 175 V N 1.000 120.760 119.914 -0.257 0.000 2.439 175 V HA 0.326 4.446 4.120 -0.000 0.000 0.282 175 V C 0.613 176.546 176.094 -0.268 0.000 1.039 175 V CA -0.682 61.425 62.300 -0.320 0.000 0.913 175 V CB 1.389 33.080 31.823 -0.221 0.000 0.983 175 V HN 0.200 nan 8.190 nan 0.000 0.460 176 T N 1.309 115.672 114.554 -0.319 0.000 2.912 176 T HA 0.632 4.982 4.350 -0.000 0.000 0.288 176 T C -0.664 173.897 174.700 -0.232 0.000 1.030 176 T CA -0.744 61.206 62.100 -0.250 0.000 1.020 176 T CB 1.668 70.382 68.868 -0.258 0.000 1.056 176 T HN 0.809 nan 8.240 nan 0.000 0.480 177 C N 3.604 122.791 119.300 -0.188 0.000 2.482 177 C HA 0.832 5.292 4.460 -0.000 0.000 0.317 177 C C -1.253 173.631 174.990 -0.177 0.000 1.197 177 C CA -0.388 58.529 59.018 -0.168 0.000 1.432 177 C CB 0.059 27.721 27.740 -0.129 0.000 2.062 177 C HN 1.010 nan 8.230 nan 0.000 0.471 178 N N 2.478 121.065 118.700 -0.188 0.000 2.610 178 N HA 0.724 5.464 4.740 -0.000 0.000 0.264 178 N C -1.292 174.109 175.510 -0.181 0.000 1.348 178 N CA -0.353 52.560 53.050 -0.227 0.000 0.819 178 N CB 2.203 40.478 38.487 -0.352 0.000 1.521 178 N HN 0.933 nan 8.380 nan 0.000 0.497 179 A N 0.876 123.589 122.820 -0.178 0.000 2.337 179 A HA 0.749 5.069 4.320 -0.000 0.000 0.329 179 A C -0.392 177.133 177.584 -0.099 0.000 1.146 179 A CA -0.541 51.422 52.037 -0.122 0.000 0.800 179 A CB 0.530 19.468 19.000 -0.104 0.000 1.220 179 A HN 0.586 nan 8.150 nan 0.000 0.472 180 I N 0.791 121.327 120.570 -0.055 0.000 2.392 180 I HA 0.299 4.469 4.170 -0.000 0.000 0.295 180 I C -0.673 175.433 176.117 -0.019 0.000 0.985 180 I CA -0.359 60.941 61.300 0.001 0.000 1.221 180 I CB 1.798 39.815 38.000 0.029 0.000 1.366 180 I HN 0.546 nan 8.210 nan 0.000 0.467 181 C N 7.039 126.331 119.300 -0.013 0.000 2.492 181 C HA 0.376 4.836 4.460 -0.000 0.000 0.284 181 C C -2.347 172.579 174.990 -0.107 0.000 1.082 181 C CA -1.453 57.512 59.018 -0.088 0.000 1.555 181 C CB -0.058 27.613 27.740 -0.114 0.000 1.798 181 C HN 0.423 nan 8.230 nan 0.000 0.413 182 P HA 0.308 nan 4.420 nan 0.000 0.274 182 P C 0.462 177.633 177.300 -0.214 0.000 1.231 182 P CA 0.564 63.625 63.100 -0.065 0.000 0.790 182 P CB 0.841 32.550 31.700 0.015 0.000 0.951 183 G N 0.433 109.139 108.800 -0.157 0.000 2.630 183 G HA2 0.222 4.181 3.960 -0.000 0.000 0.223 183 G HA3 0.222 4.181 3.960 -0.000 0.000 0.223 183 G C -1.060 173.875 174.900 0.058 0.000 1.434 183 G CA -0.851 44.078 45.100 -0.284 0.000 1.057 183 G HN 0.421 nan 8.290 nan 0.000 0.570 184 W N -0.550 120.943 121.300 0.321 0.000 2.251 184 W HA 0.450 5.110 4.660 -0.000 0.000 0.327 184 W C -0.328 176.447 176.519 0.428 0.000 1.361 184 W CA -0.608 56.972 57.345 0.392 0.000 1.234 184 W CB 0.817 30.559 29.460 0.470 0.000 1.212 184 W HN 0.037 nan 8.180 nan 0.000 0.557 185 V N 5.183 125.452 119.914 0.593 0.000 2.638 185 V HA 0.191 4.311 4.120 -0.000 0.000 0.306 185 V C -0.577 175.544 176.094 0.044 0.000 1.052 185 V CA -1.163 61.316 62.300 0.298 0.000 0.885 185 V CB 1.701 33.633 31.823 0.181 0.000 0.999 185 V HN 0.277 nan 8.190 nan 0.000 0.424 186 L N 6.221 127.240 121.223 -0.338 0.000 2.385 186 L HA 0.571 4.911 4.340 -0.000 0.000 0.285 186 L C 0.500 177.227 176.870 -0.239 0.000 1.125 186 L CA 0.959 55.458 54.840 -0.568 0.000 0.890 186 L CB 0.080 41.504 42.059 -1.059 0.000 1.251 186 L HN 1.005 nan 8.230 nan 0.000 0.445 187 T N 1.331 115.813 114.554 -0.120 0.000 2.864 187 T HA 0.567 4.917 4.350 -0.000 0.000 0.289 187 T C -2.152 172.527 174.700 -0.035 0.000 1.082 187 T CA -1.655 60.414 62.100 -0.052 0.000 1.009 187 T CB 1.433 70.305 68.868 0.007 0.000 1.234 187 T HN 0.174 nan 8.240 nan 0.000 0.526 188 P HA 0.024 nan 4.420 nan 0.000 0.223 188 P C 1.573 178.884 177.300 0.020 0.000 1.144 188 P CA 0.411 63.511 63.100 0.000 0.000 0.783 188 P CB 0.001 31.711 31.700 0.016 0.000 0.771 189 L N -1.305 119.944 121.223 0.044 0.000 2.109 189 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 189 L C 1.992 178.904 176.870 0.069 0.000 1.086 189 L CA 1.380 56.263 54.840 0.070 0.000 0.760 189 L CB -0.403 41.721 42.059 0.109 0.000 0.910 189 L HN -0.173 nan 8.230 nan 0.000 0.437 190 V N -0.536 119.414 119.914 0.060 0.000 2.346 190 V HA -0.220 3.900 4.120 -0.000 0.000 0.244 190 V C 2.435 178.490 176.094 -0.065 0.000 1.037 190 V CA 1.499 63.810 62.300 0.018 0.000 1.029 190 V CB -0.363 31.483 31.823 0.039 0.000 0.663 190 V HN 0.460 nan 8.190 nan 0.000 0.454 191 Q N 1.028 120.786 119.800 -0.069 0.000 2.133 191 Q HA -0.296 4.044 4.340 -0.000 0.000 0.208 191 Q C 2.112 178.086 176.000 -0.045 0.000 0.991 191 Q CA 2.495 58.258 55.803 -0.067 0.000 0.867 191 Q CB -0.551 28.153 28.738 -0.057 0.000 0.911 191 Q HN 0.655 nan 8.270 nan 0.000 0.417 192 K N -0.376 120.009 120.400 -0.024 0.000 2.044 192 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 192 K C 2.062 178.646 176.600 -0.027 0.000 1.049 192 K CA 2.000 58.277 56.287 -0.016 0.000 0.927 192 K CB -0.153 32.348 32.500 0.002 0.000 0.713 192 K HN 0.359 nan 8.250 nan 0.000 0.443 193 Q N 0.382 120.164 119.800 -0.030 0.000 2.050 193 Q HA -0.134 4.205 4.340 -0.000 0.000 0.202 193 Q C 2.256 178.220 176.000 -0.060 0.000 0.980 193 Q CA 1.926 57.708 55.803 -0.035 0.000 0.840 193 Q CB -0.262 28.471 28.738 -0.008 0.000 0.898 193 Q HN 0.399 nan 8.270 nan 0.000 0.424 194 I N 1.482 121.996 120.570 -0.093 0.000 2.113 194 I HA -0.349 3.820 4.170 -0.000 0.000 0.242 194 I C 1.660 177.751 176.117 -0.044 0.000 1.057 194 I CA 1.390 62.644 61.300 -0.076 0.000 1.314 194 I CB -0.612 37.343 38.000 -0.076 0.000 1.022 194 I HN 0.211 nan 8.210 nan 0.000 0.408 195 D N 0.847 121.224 120.400 -0.037 0.000 2.117 195 D HA -0.163 4.476 4.640 -0.000 0.000 0.197 195 D C 1.816 178.103 176.300 -0.023 0.000 0.987 195 D CA 1.279 55.263 54.000 -0.026 0.000 0.829 195 D CB -0.425 40.362 40.800 -0.021 0.000 0.961 195 D HN 0.341 nan 8.370 nan 0.000 0.460 196 D N 0.097 120.481 120.400 -0.026 0.000 2.219 196 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 196 D C 1.938 178.226 176.300 -0.019 0.000 0.970 196 D CA 0.279 54.265 54.000 -0.024 0.000 0.851 196 D CB -0.119 40.661 40.800 -0.034 0.000 0.943 196 D HN 0.162 nan 8.370 nan 0.000 0.488 197 R N 0.640 121.128 120.500 -0.019 0.000 2.193 197 R HA 0.006 4.346 4.340 -0.000 0.000 0.229 197 R C 1.007 177.301 176.300 -0.011 0.000 1.110 197 R CA 0.378 56.470 56.100 -0.013 0.000 0.988 197 R CB 0.030 30.320 30.300 -0.017 0.000 0.871 197 R HN 0.060 nan 8.270 nan 0.000 0.458 206 Q N 1.159 120.999 119.800 0.067 0.000 2.365 206 Q HA 0.580 4.920 4.340 -0.000 0.000 0.300 206 Q C 1.012 177.049 176.000 0.063 0.000 0.778 206 Q CA 0.884 56.715 55.803 0.047 0.000 0.647 206 Q CB 0.350 29.100 28.738 0.019 0.000 2.776 206 Q HN 0.168 nan 8.270 nan 0.000 0.217 207 A N 1.739 124.580 122.820 0.034 0.000 2.252 207 A HA -0.048 4.272 4.320 -0.000 0.000 0.207 207 A C 1.618 179.210 177.584 0.013 0.000 1.194 207 A CA 1.097 53.154 52.037 0.032 0.000 0.809 207 A CB -0.424 18.583 19.000 0.011 0.000 0.814 207 A HN 0.536 nan 8.150 nan 0.000 0.482 208 Q N -0.048 119.769 119.800 0.028 0.000 2.012 208 Q HA -0.325 4.015 4.340 -0.000 0.000 0.211 208 Q C 2.015 178.018 176.000 0.005 0.000 1.009 208 Q CA 2.282 58.113 55.803 0.047 0.000 0.866 208 Q CB -0.508 28.307 28.738 0.129 0.000 0.945 208 Q HN 0.873 nan 8.270 nan 0.000 0.414 209 H N 0.170 119.213 119.070 -0.045 0.000 2.466 209 H HA -0.174 4.382 4.556 -0.001 0.000 0.297 209 H C 0.998 176.270 175.328 -0.094 0.000 1.113 209 H CA 2.160 58.159 56.048 -0.081 0.000 1.273 209 H CB 0.052 29.785 29.762 -0.047 0.000 1.371 209 H HN 0.418 nan 8.280 nan 0.000 0.528 210 D N -0.119 120.311 120.400 0.050 0.000 2.162 210 D HA -0.058 4.582 4.640 -0.000 0.000 0.203 210 D C 2.407 178.662 176.300 -0.074 0.000 0.967 210 D CA 0.563 54.580 54.000 0.027 0.000 0.840 210 D CB -0.155 40.669 40.800 0.040 0.000 0.972 210 D HN 0.222 nan 8.370 nan 0.000 0.482 211 L N 0.201 121.346 121.223 -0.130 0.000 2.012 211 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 211 L C 1.843 178.603 176.870 -0.184 0.000 1.073 211 L CA 1.274 55.990 54.840 -0.207 0.000 0.748 211 L CB -0.245 41.554 42.059 -0.433 0.000 0.891 211 L HN 0.067 nan 8.230 nan 0.000 0.431 212 L N -0.566 120.471 121.223 -0.309 0.000 1.988 212 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 212 L C 2.692 179.441 176.870 -0.201 0.000 1.071 212 L CA 2.060 56.739 54.840 -0.268 0.000 0.744 212 L CB -1.553 40.208 42.059 -0.496 0.000 0.893 212 L HN 0.329 nan 8.230 nan 0.000 0.433 213 A N -0.172 122.454 122.820 -0.323 0.000 1.958 213 A HA -0.292 4.028 4.320 -0.000 0.000 0.221 213 A C 2.132 179.623 177.584 -0.156 0.000 1.178 213 A CA 2.173 54.052 52.037 -0.264 0.000 0.642 213 A CB -0.738 18.129 19.000 -0.221 0.000 0.816 213 A HN 0.709 nan 8.150 nan 0.000 0.453 214 E N -2.099 118.029 120.200 -0.119 0.000 2.371 214 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 214 E C 1.375 177.836 176.600 -0.232 0.000 1.012 214 E CA 0.846 57.175 56.400 -0.118 0.000 0.860 214 E CB 0.067 29.732 29.700 -0.057 0.000 0.811 214 E HN 0.362 nan 8.360 nan 0.000 0.502 215 K N -0.036 120.160 120.400 -0.339 0.000 2.474 215 K HA 0.143 4.462 4.320 -0.000 0.000 0.202 215 K C 0.171 176.299 176.600 -0.788 0.000 1.248 215 K CA 0.155 55.923 56.287 -0.865 0.000 0.946 215 K CB 1.060 32.644 32.500 -1.526 0.000 1.102 215 K HN 0.060 nan 8.250 nan 0.000 0.541 216 Q N 1.496 121.099 119.800 -0.328 0.000 2.607 216 Q HA 0.212 4.552 4.340 -0.000 0.000 0.247 216 Q C -2.268 173.684 176.000 -0.080 0.000 1.033 216 Q CA -1.876 53.869 55.803 -0.096 0.000 0.769 216 Q CB 1.495 30.322 28.738 0.149 0.000 1.169 216 Q HN -0.167 nan 8.270 nan 0.000 0.508 217 P HA -0.196 nan 4.420 nan 0.000 0.221 217 P C 0.985 178.257 177.300 -0.046 0.000 1.145 217 P CA 1.297 64.360 63.100 -0.062 0.000 0.795 217 P CB 0.253 31.928 31.700 -0.041 0.000 0.775 218 S N -0.493 115.192 115.700 -0.024 0.000 2.507 218 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 218 S C 1.182 175.753 174.600 -0.048 0.000 0.988 218 S CA 0.428 58.617 58.200 -0.017 0.000 0.944 218 S CB -1.317 61.891 63.200 0.013 0.000 0.762 218 S HN 0.127 nan 8.310 nan 0.000 0.526 219 L N -0.700 120.457 121.223 -0.110 0.000 4.001 219 L HA -0.214 4.125 4.340 -0.000 0.000 0.413 219 L C 0.167 176.925 176.870 -0.188 0.000 1.185 219 L CA 0.310 55.031 54.840 -0.198 0.000 0.963 219 L CB -2.791 39.174 42.059 -0.157 0.000 1.976 219 L HN 0.661 nan 8.230 nan 0.000 0.939 220 A N -0.857 121.863 122.820 -0.166 0.000 2.549 220 A HA 0.807 5.127 4.320 -0.000 0.000 0.297 220 A C -0.584 176.949 177.584 -0.084 0.000 1.061 220 A CA -0.512 51.456 52.037 -0.116 0.000 0.690 220 A CB 0.959 19.976 19.000 0.029 0.000 1.287 220 A HN 0.060 nan 8.150 nan 0.000 0.402 221 F N 0.890 120.909 119.950 0.115 0.000 2.410 221 F HA 0.419 4.946 4.527 -0.000 0.000 0.334 221 F C 0.883 176.766 175.800 0.139 0.000 1.134 221 F CA -0.150 57.936 58.000 0.144 0.000 1.227 221 F CB 1.154 40.211 39.000 0.095 0.000 1.194 221 F HN 0.314 nan 8.300 nan 0.000 0.571 222 V N 1.161 121.299 119.914 0.373 0.000 2.775 222 V HA 0.235 4.354 4.120 -0.000 0.000 0.299 222 V C 0.292 176.443 176.094 0.095 0.000 1.062 222 V CA -0.575 61.889 62.300 0.274 0.000 1.063 222 V CB 1.341 33.321 31.823 0.261 0.000 0.994 222 V HN 0.879 nan 8.190 nan 0.000 0.483 223 T N 1.602 116.008 114.554 -0.247 0.000 2.925 223 T HA 0.414 4.764 4.350 -0.000 0.000 0.285 223 T C -2.012 172.602 174.700 -0.143 0.000 1.021 223 T CA -2.094 59.826 62.100 -0.300 0.000 1.042 223 T CB 1.874 70.421 68.868 -0.535 0.000 1.037 223 T HN 0.381 nan 8.240 nan 0.000 0.481 224 P HA -0.115 nan 4.420 nan 0.000 0.216 224 P C 1.196 178.505 177.300 0.015 0.000 1.150 224 P CA 1.070 64.170 63.100 -0.001 0.000 0.843 224 P CB 0.106 31.804 31.700 -0.003 0.000 0.787 225 E N -1.549 118.642 120.200 -0.015 0.000 2.038 225 E HA -0.220 4.129 4.350 -0.000 0.000 0.195 225 E C 2.017 178.694 176.600 0.128 0.000 1.000 225 E CA 1.399 57.821 56.400 0.036 0.000 0.803 225 E CB -1.364 28.349 29.700 0.023 0.000 0.750 225 E HN 0.425 nan 8.360 nan 0.000 0.448 226 H N 0.034 119.139 119.070 0.059 0.000 2.353 226 H HA -0.075 4.481 4.556 -0.000 0.000 0.298 226 H C 2.208 177.576 175.328 0.066 0.000 1.103 226 H CA 1.172 57.257 56.048 0.061 0.000 1.293 226 H CB -0.603 29.199 29.762 0.066 0.000 1.372 226 H HN 0.140 nan 8.280 nan 0.000 0.501 227 L N -0.639 120.704 121.223 0.200 0.000 2.109 227 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 227 L C 2.786 179.722 176.870 0.110 0.000 1.086 227 L CA 0.979 55.902 54.840 0.139 0.000 0.760 227 L CB -0.661 41.461 42.059 0.103 0.000 0.910 227 L HN 0.303 nan 8.230 nan 0.000 0.437 228 G N -0.450 108.405 108.800 0.093 0.000 2.418 228 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 228 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 228 G C 1.465 176.417 174.900 0.087 0.000 1.158 228 G CA 0.378 45.521 45.100 0.072 0.000 0.771 228 G HN 0.231 nan 8.290 nan 0.000 0.545 229 E N 0.238 120.502 120.200 0.108 0.000 2.085 229 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 229 E C 2.491 179.185 176.600 0.157 0.000 0.994 229 E CA 0.324 56.795 56.400 0.118 0.000 0.801 229 E CB -0.440 29.329 29.700 0.117 0.000 0.743 229 E HN 0.425 nan 8.360 nan 0.000 0.453 230 L N 0.554 121.874 121.223 0.163 0.000 2.093 230 L HA -0.151 4.188 4.340 -0.000 0.000 0.208 230 L C 2.330 179.321 176.870 0.201 0.000 1.085 230 L CA 0.750 55.719 54.840 0.215 0.000 0.755 230 L CB -0.116 42.059 42.059 0.194 0.000 0.904 230 L HN 0.000 nan 8.230 nan 0.000 0.435 231 V N 0.087 120.077 119.914 0.126 0.000 2.332 231 V HA -0.360 3.760 4.120 -0.000 0.000 0.248 231 V C 2.421 178.566 176.094 0.085 0.000 1.055 231 V CA 1.773 64.121 62.300 0.080 0.000 1.038 231 V CB -0.385 31.467 31.823 0.049 0.000 0.651 231 V HN 0.425 nan 8.190 nan 0.000 0.450 232 L N -1.164 120.122 121.223 0.104 0.000 2.027 232 L HA -0.178 4.161 4.340 -0.000 0.000 0.206 232 L C 2.391 179.320 176.870 0.099 0.000 1.074 232 L CA 2.176 57.068 54.840 0.087 0.000 0.745 232 L CB -0.450 41.660 42.059 0.086 0.000 0.898 232 L HN 0.420 nan 8.230 nan 0.000 0.433 233 F N 0.785 120.771 119.950 0.061 0.000 2.091 233 F HA -0.288 4.238 4.527 -0.001 0.000 0.299 233 F C 2.218 178.054 175.800 0.061 0.000 1.103 233 F CA 1.764 59.810 58.000 0.077 0.000 1.228 233 F CB -0.300 38.770 39.000 0.117 0.000 0.984 233 F HN -0.030 nan 8.300 nan 0.000 0.477 234 L N -0.808 120.429 121.223 0.023 0.000 2.141 234 L HA -0.253 4.086 4.340 -0.000 0.000 0.209 234 L C 2.391 179.156 176.870 -0.176 0.000 1.094 234 L CA 0.928 55.685 54.840 -0.137 0.000 0.763 234 L CB -0.890 41.121 42.059 -0.081 0.000 0.908 234 L HN 0.263 nan 8.230 nan 0.000 0.437 235 C N -0.510 118.752 119.300 -0.063 0.000 2.472 235 C HA -0.019 4.441 4.460 -0.000 0.000 0.278 235 C C 1.997 177.040 174.990 0.089 0.000 1.447 235 C CA 0.066 59.125 59.018 0.067 0.000 1.773 235 C CB -1.397 26.433 27.740 0.151 0.000 1.793 235 C HN 0.588 nan 8.230 nan 0.000 0.544 236 S N 0.605 116.236 115.700 -0.116 0.000 2.641 236 S HA 0.170 4.640 4.470 -0.000 0.000 0.261 236 S C 1.033 175.578 174.600 -0.092 0.000 1.257 236 S CA -0.125 58.008 58.200 -0.112 0.000 0.983 236 S CB 0.614 63.691 63.200 -0.206 0.000 0.990 236 S HN 0.309 nan 8.310 nan 0.000 0.572 237 E N 0.674 120.848 120.200 -0.044 0.000 2.153 237 E HA -0.079 4.270 4.350 -0.000 0.000 0.194 237 E C 2.265 178.821 176.600 -0.073 0.000 0.988 237 E CA 1.348 57.741 56.400 -0.010 0.000 0.811 237 E CB -0.907 28.799 29.700 0.010 0.000 0.746 237 E HN 0.783 nan 8.360 nan 0.000 0.466 238 A N 0.361 123.093 122.820 -0.145 0.000 2.076 238 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 238 A C 2.204 179.634 177.584 -0.257 0.000 1.160 238 A CA 1.624 53.574 52.037 -0.145 0.000 0.653 238 A CB -0.627 18.316 19.000 -0.094 0.000 0.801 238 A HN 0.277 nan 8.150 nan 0.000 0.455 239 G N -0.333 108.195 108.800 -0.453 0.000 3.088 239 G HA2 0.148 4.108 3.960 -0.000 0.000 0.212 239 G HA3 0.148 4.108 3.960 -0.000 0.000 0.212 239 G C 1.463 176.267 174.900 -0.161 0.000 1.173 239 G CA 0.912 45.828 45.100 -0.307 0.000 0.779 239 G HN 0.691 nan 8.290 nan 0.000 0.540 240 S N 0.091 115.730 115.700 -0.103 0.000 2.399 240 S HA -0.088 4.381 4.470 -0.000 0.000 0.231 240 S C 1.683 176.241 174.600 -0.071 0.000 1.022 240 S CA 0.819 58.970 58.200 -0.081 0.000 0.983 240 S CB 0.002 63.184 63.200 -0.030 0.000 0.803 240 S HN 0.282 nan 8.310 nan 0.000 0.480 241 Q N 0.886 120.668 119.800 -0.031 0.000 2.172 241 Q HA 0.396 4.736 4.340 -0.000 0.000 0.217 241 Q C -0.562 175.439 176.000 0.001 0.000 0.832 241 Q CA -0.065 55.730 55.803 -0.013 0.000 1.010 241 Q CB 0.775 29.523 28.738 0.017 0.000 1.133 241 Q HN 0.416 nan 8.270 nan 0.000 0.489 242 V N 2.369 122.265 119.914 -0.031 0.000 2.427 242 V HA 0.289 4.409 4.120 -0.000 0.000 0.268 242 V C 0.205 176.209 176.094 -0.150 0.000 1.046 242 V CA 0.009 62.263 62.300 -0.077 0.000 0.970 242 V CB 0.317 32.004 31.823 -0.226 0.000 1.001 242 V HN 0.160 nan 8.190 nan 0.000 0.476 243 R N 3.293 123.724 120.500 -0.116 0.000 2.522 243 R HA 0.554 4.893 4.340 -0.000 0.000 0.283 243 R C 0.699 176.939 176.300 -0.100 0.000 1.074 243 R CA -0.336 55.693 56.100 -0.119 0.000 0.925 243 R CB 1.828 32.077 30.300 -0.085 0.000 1.205 243 R HN 0.898 nan 8.270 nan 0.000 0.436 244 G N 1.093 109.822 108.800 -0.118 0.000 2.168 244 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 244 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 244 G C 0.087 174.935 174.900 -0.088 0.000 0.997 244 G CA 0.384 45.429 45.100 -0.091 0.000 0.708 244 G HN 0.820 nan 8.290 nan 0.000 0.520 245 A N -0.578 122.155 122.820 -0.145 0.000 2.295 245 A HA 0.982 5.302 4.320 -0.000 0.000 0.318 245 A C 0.432 177.928 177.584 -0.148 0.000 1.134 245 A CA 0.433 52.400 52.037 -0.116 0.000 0.827 245 A CB 1.518 20.400 19.000 -0.197 0.000 1.136 245 A HN 2.054 nan 8.150 nan 0.000 0.493 246 A N 1.277 124.103 122.820 0.010 0.000 2.409 246 A HA 0.567 4.886 4.320 -0.000 0.000 0.300 246 A C -1.569 176.141 177.584 0.211 0.000 1.273 246 A CA -0.260 51.786 52.037 0.015 0.000 0.774 246 A CB 0.195 19.179 19.000 -0.026 0.000 1.144 246 A HN 0.664 nan 8.150 nan 0.000 0.472 247 W N 3.387 124.656 121.300 -0.052 0.000 2.429 247 W HA 0.398 5.058 4.660 -0.001 0.000 0.314 247 W C -0.119 176.364 176.519 -0.061 0.000 1.062 247 W CA -1.320 55.997 57.345 -0.047 0.000 1.211 247 W CB 1.234 30.678 29.460 -0.026 0.000 1.305 247 W HN 0.751 nan 8.180 nan 0.000 0.476 248 N N 1.728 120.500 118.700 0.121 0.000 2.456 248 N HA 0.454 5.193 4.740 -0.000 0.000 0.288 248 N C -1.268 174.252 175.510 0.018 0.000 1.059 248 N CA -0.495 52.567 53.050 0.020 0.000 0.946 248 N CB 2.028 40.487 38.487 -0.046 0.000 1.150 248 N HN 0.087 nan 8.380 nan 0.000 0.479 249 V N 1.802 121.728 119.914 0.019 0.000 2.327 249 V HA 0.204 4.324 4.120 -0.000 0.000 0.272 249 V C -0.500 175.622 176.094 0.046 0.000 1.019 249 V CA -0.592 61.732 62.300 0.041 0.000 0.814 249 V CB 0.546 32.419 31.823 0.083 0.000 1.040 249 V HN 0.912 nan 8.190 nan 0.000 0.440 250 D N 1.935 122.365 120.400 0.049 0.000 2.530 250 D HA 0.183 4.822 4.640 -0.000 0.000 0.253 250 D C 1.301 177.693 176.300 0.155 0.000 1.338 250 D CA 0.406 54.454 54.000 0.080 0.000 0.806 250 D CB 0.444 41.251 40.800 0.011 0.000 1.160 250 D HN 0.741 nan 8.370 nan 0.000 0.514 251 G N 0.361 109.228 108.800 0.110 0.000 2.168 251 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.257 251 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.257 251 G C 1.232 176.178 174.900 0.076 0.000 0.997 251 G CA 0.717 45.874 45.100 0.094 0.000 0.708 251 G HN 1.484 nan 8.290 nan 0.000 0.520 252 G N -2.119 106.730 108.800 0.082 0.000 2.141 252 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.231 252 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.231 252 G C 1.168 176.143 174.900 0.125 0.000 0.984 252 G CA 0.907 46.048 45.100 0.069 0.000 0.660 252 G HN 1.222 nan 8.290 nan 0.000 0.525 253 W N 0.693 121.952 121.300 -0.068 0.000 2.318 253 W HA -0.011 4.648 4.660 -0.001 0.000 0.313 253 W C 1.910 178.380 176.519 -0.082 0.000 1.221 253 W CA 1.993 59.283 57.345 -0.093 0.000 1.266 253 W CB -0.583 28.783 29.460 -0.157 0.000 1.150 253 W HN 0.316 nan 8.180 nan 0.000 0.496 254 L N 0.651 122.037 121.223 0.272 0.000 2.554 254 L HA 0.017 4.356 4.340 -0.000 0.000 0.226 254 L C 2.517 179.438 176.870 0.085 0.000 1.137 254 L CA 0.577 55.508 54.840 0.152 0.000 0.863 254 L CB -0.988 41.088 42.059 0.028 0.000 0.985 254 L HN -0.096 nan 8.230 nan 0.000 0.451 255 A N 0.139 123.000 122.820 0.068 0.000 2.014 255 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 255 A C 1.178 178.776 177.584 0.024 0.000 1.163 255 A CA 0.598 52.652 52.037 0.030 0.000 0.652 255 A CB -0.164 18.846 19.000 0.017 0.000 0.808 255 A HN 0.556 nan 8.150 nan 0.000 0.449 256 Q N 0.000 119.819 119.800 0.032 0.000 2.315 256 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 256 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 256 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481