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 3n0m_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXNDIVAST QLPNTIKTIT NDLRKLGLKK GXTVIVHSSL SSIGWISGGA DATA SEQUENCE VAVVEALXEV ITEEGTIIXP TQSSDLSDPK HWSRPPVPEE WWQIIRDNVP DATA SEQUENCE AFEPHITPTR AXGKVVECFR TYPNVVRSNH PLGSFAAWGR HAEEITVNQS DATA SEQUENCE LSXSLGEESP LRKIYDLDGY ILLIGVGYDS NTSVGLSEVR SGACELIKVG DATA SEQUENCE APIIENGERV WKEFVDXDYD SDKFVEIGVE FEQKGTVTXG KIGNAKCRLX DATA SEQUENCE KQRDIVDFGT EWFRKK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.522 175.510 0.020 0.000 1.280 -1 N CA 0.000 53.059 53.050 0.015 0.000 0.885 -1 N CB 0.000 38.493 38.487 0.010 0.000 1.341 3 D N 1.931 122.345 120.400 0.024 0.000 2.084 3 D HA 0.045 4.694 4.640 0.015 0.000 0.194 3 D C 1.957 178.281 176.300 0.041 0.000 0.990 3 D CA 1.025 55.040 54.000 0.026 0.000 0.826 3 D CB -0.235 40.581 40.800 0.027 0.000 0.971 3 D HN 0.296 nan 8.370 nan 0.000 0.453 4 I N 0.675 121.285 120.570 0.067 0.000 2.185 4 I HA -0.279 3.900 4.170 0.015 0.000 0.246 4 I C 2.380 178.572 176.117 0.124 0.000 1.088 4 I CA 0.803 62.168 61.300 0.108 0.000 1.347 4 I CB -0.348 37.745 38.000 0.155 0.000 1.041 4 I HN -0.079 nan 8.210 nan 0.000 0.415 5 V N 1.007 120.967 119.914 0.076 0.000 2.295 5 V HA -0.283 3.846 4.120 0.015 0.000 0.246 5 V C 2.739 178.820 176.094 -0.022 0.000 1.049 5 V CA 2.022 64.306 62.300 -0.027 0.000 1.024 5 V CB -1.098 30.631 31.823 -0.156 0.000 0.648 5 V HN 0.515 nan 8.190 nan 0.000 0.447 6 A N 0.857 123.670 122.820 -0.012 0.000 1.933 6 A HA -0.165 4.165 4.320 0.015 0.000 0.218 6 A C 2.284 179.872 177.584 0.006 0.000 1.175 6 A CA 1.985 54.016 52.037 -0.011 0.000 0.628 6 A CB -0.637 18.358 19.000 -0.008 0.000 0.814 6 A HN 0.681 nan 8.150 nan 0.000 0.444 7 S N -0.873 114.842 115.700 0.024 0.000 2.701 7 S HA 0.152 4.631 4.470 0.015 0.000 0.220 7 S C 0.301 174.925 174.600 0.041 0.000 0.954 7 S CA 0.314 58.532 58.200 0.030 0.000 0.936 7 S CB -0.415 62.805 63.200 0.033 0.000 0.777 7 S HN 0.328 nan 8.310 nan 0.000 0.518 8 T N 1.944 116.527 114.554 0.048 0.000 2.807 8 T HA 0.383 4.743 4.350 0.015 0.000 0.279 8 T C 0.536 175.261 174.700 0.041 0.000 0.993 8 T CA -0.533 61.607 62.100 0.066 0.000 0.970 8 T CB 1.991 70.939 68.868 0.132 0.000 0.950 8 T HN 0.137 nan 8.240 nan 0.000 0.441 9 Q N 2.974 122.798 119.800 0.039 0.000 2.033 9 Q HA 0.274 4.623 4.340 0.015 0.000 0.196 9 Q C -0.174 175.843 176.000 0.028 0.000 0.970 9 Q CA 1.301 57.119 55.803 0.025 0.000 0.828 9 Q CB 0.121 28.872 28.738 0.021 0.000 0.895 9 Q HN 0.669 nan 8.270 nan 0.000 0.440 10 L N 1.124 122.376 121.223 0.048 0.000 2.393 10 L HA 0.533 4.882 4.340 0.015 0.000 0.260 10 L C -2.346 174.591 176.870 0.111 0.000 1.002 10 L CA -2.567 52.309 54.840 0.060 0.000 0.818 10 L CB 2.295 44.381 42.059 0.045 0.000 1.369 10 L HN 0.117 nan 8.230 nan 0.000 0.412 11 P HA 0.098 nan 4.420 nan 0.000 0.271 11 P C -1.298 176.101 177.300 0.164 0.000 1.216 11 P CA -0.355 62.925 63.100 0.300 0.000 0.771 11 P CB 0.485 32.448 31.700 0.439 0.000 0.864 12 N N 1.430 120.196 118.700 0.110 0.000 2.530 12 N HA 0.209 4.959 4.740 0.015 0.000 0.273 12 N C 0.588 176.077 175.510 -0.035 0.000 1.173 12 N CA 0.391 53.448 53.050 0.012 0.000 0.967 12 N CB 0.874 39.342 38.487 -0.032 0.000 1.109 12 N HN 0.544 nan 8.380 nan 0.000 0.453 13 T N -2.511 112.025 114.554 -0.030 0.000 2.864 13 T HA 0.441 4.800 4.350 0.015 0.000 0.289 13 T C 1.634 176.304 174.700 -0.050 0.000 1.082 13 T CA -0.796 61.279 62.100 -0.041 0.000 1.009 13 T CB 0.685 69.549 68.868 -0.007 0.000 1.234 13 T HN 0.269 nan 8.240 nan 0.000 0.526 14 I N 0.497 121.037 120.570 -0.049 0.000 2.145 14 I HA -0.235 3.944 4.170 0.015 0.000 0.244 14 I C 3.023 179.118 176.117 -0.037 0.000 1.075 14 I CA 2.085 63.356 61.300 -0.048 0.000 1.332 14 I CB -0.516 37.461 38.000 -0.038 0.000 1.033 14 I HN 0.761 nan 8.210 nan 0.000 0.410 15 K N 0.970 121.357 120.400 -0.023 0.000 2.002 15 K HA -0.207 4.122 4.320 0.015 0.000 0.209 15 K C 2.247 178.836 176.600 -0.018 0.000 1.048 15 K CA 2.250 58.527 56.287 -0.016 0.000 0.930 15 K CB -1.449 31.048 32.500 -0.006 0.000 0.714 15 K HN 0.688 nan 8.250 nan 0.000 0.438 16 T N -0.365 114.180 114.554 -0.015 0.000 2.684 16 T HA -0.097 4.262 4.350 0.015 0.000 0.267 16 T C 2.135 176.821 174.700 -0.025 0.000 1.036 16 T CA 1.860 63.952 62.100 -0.014 0.000 1.148 16 T CB -0.655 68.210 68.868 -0.005 0.000 0.863 16 T HN 0.416 nan 8.240 nan 0.000 0.436 17 I N 1.669 122.217 120.570 -0.036 0.000 2.163 17 I HA -0.199 3.981 4.170 0.015 0.000 0.243 17 I C 2.984 179.071 176.117 -0.049 0.000 1.085 17 I CA 1.683 62.953 61.300 -0.049 0.000 1.347 17 I CB -0.949 37.010 38.000 -0.067 0.000 1.044 17 I HN 0.321 nan 8.210 nan 0.000 0.408 18 T N 0.616 115.142 114.554 -0.046 0.000 2.684 18 T HA -0.179 4.180 4.350 0.015 0.000 0.267 18 T C 1.748 176.427 174.700 -0.035 0.000 1.036 18 T CA 1.488 63.562 62.100 -0.043 0.000 1.148 18 T CB -0.418 68.428 68.868 -0.037 0.000 0.863 18 T HN 0.354 nan 8.240 nan 0.000 0.436 19 N N 1.150 119.833 118.700 -0.027 0.000 2.036 19 N HA -0.154 4.595 4.740 0.015 0.000 0.195 19 N C 1.564 177.058 175.510 -0.027 0.000 1.037 19 N CA 1.677 54.713 53.050 -0.023 0.000 0.855 19 N CB -0.387 38.090 38.487 -0.017 0.000 1.033 19 N HN 0.375 nan 8.380 nan 0.000 0.423 20 D N 1.273 121.656 120.400 -0.028 0.000 2.104 20 D HA -0.107 4.542 4.640 0.015 0.000 0.194 20 D C 2.237 178.515 176.300 -0.037 0.000 0.994 20 D CA 0.538 54.520 54.000 -0.029 0.000 0.830 20 D CB -0.537 40.246 40.800 -0.029 0.000 0.959 20 D HN 0.241 nan 8.370 nan 0.000 0.452 21 L N 0.170 121.366 121.223 -0.045 0.000 2.042 21 L HA -0.179 4.170 4.340 0.015 0.000 0.210 21 L C 2.582 179.420 176.870 -0.054 0.000 1.076 21 L CA 1.319 56.126 54.840 -0.054 0.000 0.749 21 L CB -0.242 41.779 42.059 -0.064 0.000 0.893 21 L HN -0.006 nan 8.230 nan 0.000 0.432 22 R N 0.349 120.822 120.500 -0.045 0.000 2.093 22 R HA -0.122 4.227 4.340 0.015 0.000 0.224 22 R C 2.351 178.628 176.300 -0.039 0.000 1.101 22 R CA 1.274 57.348 56.100 -0.044 0.000 0.979 22 R CB -0.111 30.169 30.300 -0.034 0.000 0.877 22 R HN 0.435 nan 8.270 nan 0.000 0.441 23 K N 0.429 120.809 120.400 -0.032 0.000 2.147 23 K HA -0.122 4.208 4.320 0.015 0.000 0.205 23 K C 1.825 178.407 176.600 -0.029 0.000 1.049 23 K CA 1.121 57.392 56.287 -0.027 0.000 0.936 23 K CB -0.273 32.215 32.500 -0.021 0.000 0.722 23 K HN 0.023 nan 8.250 nan 0.000 0.446 24 L N 0.361 121.563 121.223 -0.035 0.000 2.291 24 L HA 0.132 4.481 4.340 0.015 0.000 0.214 24 L C 1.306 178.149 176.870 -0.045 0.000 1.120 24 L CA 2.044 56.863 54.840 -0.036 0.000 0.799 24 L CB -0.070 41.966 42.059 -0.039 0.000 0.925 24 L HN 0.641 nan 8.230 nan 0.000 0.446 25 G N -1.837 106.927 108.800 -0.061 0.000 2.205 25 G HA2 -0.182 3.787 3.960 0.015 0.000 0.180 25 G HA3 -0.182 3.787 3.960 0.015 0.000 0.180 25 G C -0.024 174.787 174.900 -0.147 0.000 1.004 25 G CA -0.019 45.028 45.100 -0.089 0.000 0.670 25 G HN 0.176 nan 8.290 nan 0.000 0.496 26 L N 1.743 122.888 121.223 -0.130 0.000 2.416 26 L HA 0.581 4.930 4.340 0.015 0.000 0.272 26 L C 0.758 177.558 176.870 -0.116 0.000 1.161 26 L CA 0.709 55.459 54.840 -0.150 0.000 0.845 26 L CB 0.936 42.928 42.059 -0.111 0.000 1.119 26 L HN 0.476 nan 8.230 nan 0.000 0.464 27 K N 2.145 122.471 120.400 -0.123 0.000 2.556 27 K HA 0.403 4.733 4.320 0.015 0.000 0.274 27 K C -1.069 175.502 176.600 -0.048 0.000 0.966 27 K CA -1.221 55.020 56.287 -0.076 0.000 0.865 27 K CB 1.248 33.702 32.500 -0.077 0.000 1.444 27 K HN 0.206 nan 8.250 nan 0.000 0.433 28 K N 0.960 121.348 120.400 -0.020 0.000 2.543 28 K HA 0.120 4.449 4.320 0.015 0.000 0.279 28 K C 0.316 176.918 176.600 0.003 0.000 1.001 28 K CA 1.994 58.282 56.287 0.002 0.000 1.088 28 K CB -0.503 31.999 32.500 0.004 0.000 0.863 28 K HN 0.891 nan 8.250 nan 0.000 0.488 32 V N 4.600 124.588 119.914 0.124 0.000 2.808 32 V HA 0.778 4.907 4.120 0.015 0.000 0.308 32 V C -1.203 174.921 176.094 0.050 0.000 1.099 32 V CA -0.890 61.470 62.300 0.101 0.000 0.920 32 V CB 1.838 33.690 31.823 0.049 0.000 1.014 32 V HN 0.929 nan 8.190 nan 0.000 0.425 33 I N 6.817 127.417 120.570 0.050 0.000 2.354 33 I HA 0.689 4.869 4.170 0.015 0.000 0.292 33 I C -1.082 174.988 176.117 -0.078 0.000 0.989 33 I CA -0.358 60.938 61.300 -0.006 0.000 1.188 33 I CB 1.499 39.543 38.000 0.073 0.000 1.342 33 I HN 0.480 nan 8.210 nan 0.000 0.457 34 V N 7.252 127.010 119.914 -0.260 0.000 2.495 34 V HA 0.532 4.661 4.120 0.015 0.000 0.298 34 V C -0.547 175.252 176.094 -0.492 0.000 1.031 34 V CA -0.599 61.540 62.300 -0.270 0.000 0.871 34 V CB 1.621 33.286 31.823 -0.263 0.000 0.988 34 V HN 0.632 nan 8.190 nan 0.000 0.432 35 H N 2.566 121.590 119.070 -0.076 0.000 2.667 35 H HA 0.725 5.290 4.556 0.015 0.000 0.353 35 H C -0.505 174.779 175.328 -0.074 0.000 1.072 35 H CA -0.402 55.606 56.048 -0.066 0.000 1.214 35 H CB 2.381 32.111 29.762 -0.053 0.000 1.600 35 H HN 0.763 nan 8.280 nan 0.000 0.527 36 S N 1.433 117.152 115.700 0.032 0.000 2.556 36 S HA 0.410 4.889 4.470 0.015 0.000 0.271 36 S C -0.782 173.813 174.600 -0.009 0.000 1.135 36 S CA -0.949 57.245 58.200 -0.010 0.000 0.858 36 S CB 2.413 65.579 63.200 -0.057 0.000 1.114 36 S HN 0.472 nan 8.310 nan 0.000 0.468 37 S N 1.601 117.292 115.700 -0.016 0.000 2.474 37 S HA 0.436 4.916 4.470 0.015 0.000 0.321 37 S C 0.598 175.182 174.600 -0.027 0.000 1.080 37 S CA -0.850 57.340 58.200 -0.016 0.000 1.106 37 S CB 0.766 63.961 63.200 -0.008 0.000 0.984 37 S HN 0.832 nan 8.310 nan 0.000 0.464 38 L N 5.936 127.139 121.223 -0.033 0.000 2.017 38 L HA -0.029 4.320 4.340 0.015 0.000 0.208 38 L C 2.556 179.402 176.870 -0.040 0.000 1.073 38 L CA 2.769 57.580 54.840 -0.048 0.000 0.745 38 L CB -1.049 40.978 42.059 -0.052 0.000 0.894 38 L HN 0.882 nan 8.230 nan 0.000 0.432 39 S N -1.334 114.354 115.700 -0.021 0.000 2.399 39 S HA -0.200 4.279 4.470 0.015 0.000 0.231 39 S C 2.099 176.700 174.600 0.002 0.000 1.022 39 S CA 1.155 59.353 58.200 -0.004 0.000 0.983 39 S CB -1.299 61.907 63.200 0.010 0.000 0.803 39 S HN 0.674 nan 8.310 nan 0.000 0.480 40 S N 2.330 118.027 115.700 -0.004 0.000 2.419 40 S HA -0.038 4.441 4.470 0.015 0.000 0.235 40 S C 1.746 176.344 174.600 -0.003 0.000 1.019 40 S CA 1.077 59.277 58.200 -0.001 0.000 0.982 40 S CB -0.964 62.232 63.200 -0.006 0.000 0.789 40 S HN 0.580 nan 8.310 nan 0.000 0.490 41 I N 1.766 122.327 120.570 -0.015 0.000 2.394 41 I HA 0.144 4.323 4.170 0.015 0.000 0.251 41 I C 1.646 177.765 176.117 0.003 0.000 1.136 41 I CA 0.829 62.119 61.300 -0.018 0.000 1.425 41 I CB -0.964 37.010 38.000 -0.043 0.000 1.079 41 I HN 0.689 nan 8.210 nan 0.000 0.425 42 G N -0.352 108.460 108.800 0.019 0.000 2.592 42 G HA2 -0.264 3.705 3.960 0.015 0.000 0.684 42 G HA3 -0.264 3.705 3.960 0.015 0.000 0.684 42 G C -1.119 173.829 174.900 0.080 0.000 1.291 42 G CA -0.564 44.577 45.100 0.067 0.000 0.891 42 G HN 0.207 nan 8.290 nan 0.000 0.544 43 W N 0.411 121.707 121.300 -0.006 0.000 2.308 43 W HA 0.631 5.293 4.660 0.004 0.000 0.324 43 W C 0.349 176.864 176.519 -0.006 0.000 1.387 43 W CA 0.012 57.354 57.345 -0.005 0.000 1.250 43 W CB 0.213 29.671 29.460 -0.004 0.000 1.257 43 W HN 0.465 nan 8.180 nan 0.000 0.554 44 I N 5.775 125.782 120.570 -0.938 0.000 2.436 44 I HA 0.067 4.246 4.170 0.015 0.000 0.289 44 I C 0.119 175.494 176.117 -1.236 0.000 1.010 44 I CA -0.951 59.899 61.300 -0.750 0.000 1.098 44 I CB 1.849 39.580 38.000 -0.449 0.000 1.266 44 I HN 0.256 nan 8.210 nan 0.000 0.434 45 S N 4.543 119.784 115.700 -0.766 0.000 2.423 45 S HA 0.439 4.918 4.470 0.015 0.000 0.302 45 S C 0.898 175.315 174.600 -0.305 0.000 1.143 45 S CA 0.761 58.653 58.200 -0.513 0.000 1.080 45 S CB -0.346 62.819 63.200 -0.058 0.000 1.081 45 S HN 1.074 nan 8.310 nan 0.000 0.522 46 G N 3.387 112.006 108.800 -0.302 0.000 2.192 46 G HA2 -0.048 3.921 3.960 0.015 0.000 0.193 46 G HA3 -0.048 3.921 3.960 0.015 0.000 0.193 46 G C 1.134 175.930 174.900 -0.173 0.000 0.999 46 G CA 0.222 45.223 45.100 -0.166 0.000 0.659 46 G HN 1.740 nan 8.290 nan 0.000 0.503 47 G N 0.624 109.259 108.800 -0.276 0.000 2.661 47 G HA2 0.037 4.006 3.960 0.015 0.000 0.327 47 G HA3 0.037 4.006 3.960 0.015 0.000 0.327 47 G C 1.785 176.601 174.900 -0.141 0.000 1.320 47 G CA 2.659 47.627 45.100 -0.220 0.000 0.997 47 G HN 1.936 nan 8.290 nan 0.000 0.543 48 A N -1.411 121.354 122.820 -0.091 0.000 1.917 48 A HA 0.049 4.378 4.320 0.015 0.000 0.219 48 A C 2.800 180.357 177.584 -0.045 0.000 1.182 48 A CA 3.616 55.618 52.037 -0.059 0.000 0.633 48 A CB -0.771 18.215 19.000 -0.022 0.000 0.819 48 A HN 1.417 nan 8.150 nan 0.000 0.448 49 V N -0.272 119.630 119.914 -0.020 0.000 2.332 49 V HA -0.278 3.851 4.120 0.015 0.000 0.248 49 V C 3.052 179.128 176.094 -0.029 0.000 1.055 49 V CA 1.998 64.312 62.300 0.024 0.000 1.038 49 V CB -1.307 30.541 31.823 0.042 0.000 0.651 49 V HN 0.654 nan 8.190 nan 0.000 0.450 50 A N -0.187 122.590 122.820 -0.071 0.000 1.908 50 A HA -0.178 4.151 4.320 0.015 0.000 0.218 50 A C 2.386 179.905 177.584 -0.107 0.000 1.181 50 A CA 2.250 54.233 52.037 -0.090 0.000 0.627 50 A CB -0.704 18.222 19.000 -0.123 0.000 0.818 50 A HN 0.357 nan 8.150 nan 0.000 0.445 51 V N -0.486 119.356 119.914 -0.119 0.000 2.358 51 V HA -0.205 3.924 4.120 0.015 0.000 0.246 51 V C 2.562 178.552 176.094 -0.174 0.000 1.047 51 V CA 1.833 64.052 62.300 -0.136 0.000 1.035 51 V CB -0.757 30.986 31.823 -0.132 0.000 0.658 51 V HN 0.370 nan 8.190 nan 0.000 0.452 52 V N -0.056 119.748 119.914 -0.183 0.000 2.295 52 V HA -0.216 3.913 4.120 0.015 0.000 0.246 52 V C 2.615 178.507 176.094 -0.336 0.000 1.049 52 V CA 1.931 64.059 62.300 -0.286 0.000 1.024 52 V CB -0.657 30.991 31.823 -0.292 0.000 0.648 52 V HN 0.560 nan 8.190 nan 0.000 0.447 53 E N 0.420 120.483 120.200 -0.229 0.000 2.085 53 E HA -0.216 4.143 4.350 0.015 0.000 0.194 53 E C 2.372 178.874 176.600 -0.165 0.000 0.994 53 E CA 1.514 57.803 56.400 -0.184 0.000 0.801 53 E CB -0.531 29.128 29.700 -0.068 0.000 0.743 53 E HN 0.584 nan 8.360 nan 0.000 0.453 54 A N 1.720 124.456 122.820 -0.140 0.000 1.883 54 A HA -0.123 4.206 4.320 0.015 0.000 0.217 54 A C 1.753 179.259 177.584 -0.131 0.000 1.186 54 A CA 0.793 52.763 52.037 -0.113 0.000 0.624 54 A CB -0.726 18.212 19.000 -0.103 0.000 0.822 54 A HN 0.111 nan 8.150 nan 0.000 0.444 58 V N 1.801 121.712 119.914 -0.006 0.000 2.331 58 V HA -0.035 4.094 4.120 0.015 0.000 0.242 58 V C 2.182 178.291 176.094 0.025 0.000 1.034 58 V CA 1.463 63.760 62.300 -0.005 0.000 1.027 58 V CB -0.312 31.490 31.823 -0.035 0.000 0.667 58 V HN 0.340 nan 8.190 nan 0.000 0.457 59 I N 0.571 121.174 120.570 0.055 0.000 2.353 59 I HA -0.057 4.123 4.170 0.015 0.000 0.248 59 I C 1.331 177.540 176.117 0.154 0.000 1.119 59 I CA 1.748 63.110 61.300 0.103 0.000 1.417 59 I CB -1.556 36.540 38.000 0.160 0.000 1.078 59 I HN 0.777 nan 8.210 nan 0.000 0.421 60 T N -0.935 113.771 114.554 0.253 0.000 0.541 60 T HA -0.259 4.100 4.350 0.015 0.000 0.774 60 T C 0.841 175.614 174.700 0.123 0.000 0.992 60 T CA 0.756 63.011 62.100 0.258 0.000 4.077 60 T CB -0.855 68.076 68.868 0.106 0.000 2.303 60 T HN 0.471 nan 8.240 nan 0.000 0.398 61 E N 0.603 120.771 120.200 -0.052 0.000 2.396 61 E HA -0.130 4.229 4.350 0.015 0.000 0.200 61 E C 1.699 178.129 176.600 -0.283 0.000 1.023 61 E CA 1.492 57.654 56.400 -0.398 0.000 0.857 61 E CB -0.120 29.402 29.700 -0.298 0.000 0.775 61 E HN 0.671 nan 8.360 nan 0.000 0.525 62 E N -0.502 119.615 120.200 -0.138 0.000 2.442 62 E HA 0.064 4.423 4.350 0.015 0.000 0.195 62 E C 0.586 177.131 176.600 -0.092 0.000 1.030 62 E CA 0.250 56.579 56.400 -0.118 0.000 0.869 62 E CB 0.592 30.255 29.700 -0.063 0.000 0.857 62 E HN 0.189 nan 8.360 nan 0.000 0.505 63 G N -0.909 107.865 108.800 -0.043 0.000 2.642 63 G HA2 0.535 4.504 3.960 0.015 0.000 0.291 63 G HA3 0.535 4.504 3.960 0.015 0.000 0.291 63 G C -0.555 174.358 174.900 0.021 0.000 1.345 63 G CA -0.444 44.671 45.100 0.024 0.000 1.043 63 G HN 0.008 nan 8.290 nan 0.000 0.528 64 T N -0.098 114.528 114.554 0.119 0.000 2.952 64 T HA 0.513 4.872 4.350 0.015 0.000 0.305 64 T C -0.680 174.155 174.700 0.225 0.000 1.064 64 T CA -0.145 62.056 62.100 0.168 0.000 1.008 64 T CB 1.565 70.537 68.868 0.173 0.000 1.078 64 T HN 0.362 nan 8.240 nan 0.000 0.459 65 I N 3.206 123.974 120.570 0.330 0.000 2.433 65 I HA 0.583 4.762 4.170 0.015 0.000 0.292 65 I C -0.874 175.390 176.117 0.245 0.000 1.001 65 I CA -0.834 60.595 61.300 0.215 0.000 1.119 65 I CB 1.470 39.562 38.000 0.153 0.000 1.289 65 I HN 0.484 nan 8.210 nan 0.000 0.438 69 T N -2.356 112.103 114.554 -0.157 0.000 3.514 69 T HA 0.340 4.699 4.350 0.015 0.000 0.259 69 T C -0.000 174.691 174.700 -0.013 0.000 1.466 69 T CA -0.592 61.506 62.100 -0.003 0.000 1.562 69 T CB 0.198 69.130 68.868 0.108 0.000 0.924 69 T HN 0.386 nan 8.240 nan 0.000 0.678 70 Q N 1.560 121.320 119.800 -0.066 0.000 2.293 70 Q HA 0.493 4.843 4.340 0.015 0.000 0.251 70 Q C -0.102 175.915 176.000 0.029 0.000 0.930 70 Q CA -0.509 55.264 55.803 -0.050 0.000 0.893 70 Q CB 1.073 29.760 28.738 -0.085 0.000 1.215 70 Q HN 0.699 nan 8.270 nan 0.000 0.425 71 S N -0.901 114.836 115.700 0.062 0.000 2.112 71 S HA 0.129 4.609 4.470 0.015 0.000 0.151 71 S C 0.500 175.166 174.600 0.110 0.000 1.723 71 S CA -0.572 57.694 58.200 0.110 0.000 1.263 71 S CB 0.522 63.844 63.200 0.204 0.000 1.194 71 S HN 0.625 nan 8.310 nan 0.000 0.419 72 S N 0.358 116.103 115.700 0.076 0.000 2.489 72 S HA -0.080 4.399 4.470 0.015 0.000 0.228 72 S C 1.070 175.750 174.600 0.133 0.000 0.995 72 S CA 0.512 58.772 58.200 0.101 0.000 0.934 72 S CB -0.426 62.803 63.200 0.050 0.000 0.771 72 S HN 0.483 nan 8.310 nan 0.000 0.522 73 D N 1.974 122.424 120.400 0.084 0.000 2.220 73 D HA -0.105 4.545 4.640 0.015 0.000 0.198 73 D C 1.183 177.687 176.300 0.340 0.000 1.001 73 D CA 0.948 55.026 54.000 0.129 0.000 0.875 73 D CB -0.365 40.498 40.800 0.105 0.000 0.921 73 D HN 0.362 nan 8.370 nan 0.000 0.454 74 L N 0.305 121.707 121.223 0.298 0.000 2.612 74 L HA 0.079 4.428 4.340 0.015 0.000 0.230 74 L C 0.910 178.000 176.870 0.367 0.000 1.140 74 L CA 0.090 55.124 54.840 0.323 0.000 0.896 74 L CB -0.363 41.846 42.059 0.249 0.000 1.065 74 L HN -0.098 nan 8.230 nan 0.000 0.447 75 S N -2.779 113.184 115.700 0.437 0.000 2.672 75 S HA 0.252 4.731 4.470 0.015 0.000 0.276 75 S C 0.012 174.788 174.600 0.292 0.000 1.207 75 S CA -0.955 57.471 58.200 0.377 0.000 1.002 75 S CB 1.310 64.735 63.200 0.375 0.000 0.998 75 S HN 0.103 nan 8.310 nan 0.000 0.542 76 D N 2.107 122.612 120.400 0.175 0.000 2.472 76 D HA 0.082 4.731 4.640 0.015 0.000 0.248 76 D C -1.225 174.647 176.300 -0.714 0.000 1.174 76 D CA -1.232 52.687 54.000 -0.135 0.000 0.883 76 D CB 1.086 41.808 40.800 -0.130 0.000 1.149 76 D HN 0.334 nan 8.370 nan 0.000 0.488 77 P HA -0.068 nan 4.420 nan 0.000 0.233 77 P C 1.058 177.311 177.300 -1.746 0.000 1.167 77 P CA 0.720 62.581 63.100 -2.065 0.000 0.770 77 P CB 0.137 30.732 31.700 -1.841 0.000 0.837 78 K N 0.378 119.702 120.400 -1.794 0.000 2.074 78 K HA -0.201 4.128 4.320 0.015 0.000 0.209 78 K C 1.841 177.910 176.600 -0.886 0.000 1.048 78 K CA 1.651 56.728 56.287 -2.016 0.000 0.926 78 K CB -2.083 29.667 32.500 -1.250 0.000 0.713 78 K HN 0.371 nan 8.250 nan 0.000 0.444 79 H N -2.041 116.753 119.070 -0.460 0.000 2.539 79 H HA 0.097 4.662 4.556 0.015 0.000 0.267 79 H C -0.375 175.002 175.328 0.083 0.000 0.982 79 H CA -0.871 55.102 56.048 -0.125 0.000 1.146 79 H CB -0.282 29.447 29.762 -0.056 0.000 1.382 79 H HN 0.487 nan 8.280 nan 0.000 0.577 80 W N 2.359 123.621 121.300 -0.063 0.000 2.251 80 W HA 0.071 4.742 4.660 0.019 0.000 0.327 80 W C 1.297 177.840 176.519 0.039 0.000 1.361 80 W CA -0.040 57.304 57.345 -0.001 0.000 1.234 80 W CB 0.562 30.018 29.460 -0.007 0.000 1.212 80 W HN 0.079 nan 8.180 nan 0.000 0.557 81 S N 1.903 117.742 115.700 0.232 0.000 2.807 81 S HA 0.049 4.528 4.470 0.015 0.000 0.247 81 S C 1.711 176.357 174.600 0.076 0.000 1.078 81 S CA -0.162 58.119 58.200 0.136 0.000 0.867 81 S CB 0.287 63.541 63.200 0.091 0.000 0.797 81 S HN 0.279 nan 8.310 nan 0.000 0.515 82 R N 3.064 123.575 120.500 0.018 0.000 2.113 82 R HA 0.171 4.521 4.340 0.015 0.000 0.231 82 R C -1.827 174.466 176.300 -0.011 0.000 1.129 82 R CA 1.440 57.528 56.100 -0.020 0.000 0.915 82 R CB -1.732 28.529 30.300 -0.064 0.000 0.837 82 R HN 0.430 nan 8.270 nan 0.000 0.430 83 P HA 0.369 nan 4.420 nan 0.000 0.304 83 P C -2.726 174.641 177.300 0.112 0.000 1.365 83 P CA -1.756 61.353 63.100 0.016 0.000 0.935 83 P CB 2.021 33.705 31.700 -0.028 0.000 1.091 84 P HA 0.496 nan 4.420 nan 0.000 0.288 84 P C -1.358 176.098 177.300 0.260 0.000 1.297 84 P CA -0.864 62.399 63.100 0.272 0.000 0.864 84 P CB 1.430 33.239 31.700 0.182 0.000 1.237 85 V N -4.305 115.796 119.914 0.312 0.000 2.777 85 V HA 0.486 4.615 4.120 0.015 0.000 0.306 85 V C -2.954 173.120 176.094 -0.034 0.000 1.112 85 V CA -2.803 59.546 62.300 0.082 0.000 0.917 85 V CB 1.375 33.440 31.823 0.404 0.000 1.018 85 V HN 0.304 nan 8.190 nan 0.000 0.426 86 P HA 0.097 nan 4.420 nan 0.000 0.261 86 P C 0.929 177.728 177.300 -0.834 0.000 1.173 86 P CA 0.427 63.107 63.100 -0.699 0.000 0.760 86 P CB 0.595 31.779 31.700 -0.860 0.000 0.783 87 E N 2.117 121.609 120.200 -1.181 0.000 2.187 87 E HA -0.262 4.097 4.350 0.015 0.000 0.199 87 E C 1.259 177.503 176.600 -0.594 0.000 1.004 87 E CA 1.611 57.087 56.400 -1.540 0.000 0.813 87 E CB -0.032 28.978 29.700 -1.149 0.000 0.736 87 E HN 0.555 nan 8.360 nan 0.000 0.468 88 E N -0.227 119.789 120.200 -0.308 0.000 2.160 88 E HA -0.191 4.169 4.350 0.015 0.000 0.195 88 E C 1.562 178.287 176.600 0.208 0.000 0.991 88 E CA 1.075 57.465 56.400 -0.016 0.000 0.810 88 E CB -0.257 29.479 29.700 0.061 0.000 0.742 88 E HN 0.406 nan 8.360 nan 0.000 0.466 89 W N -0.586 120.665 121.300 -0.082 0.000 2.418 89 W HA -0.053 4.616 4.660 0.014 0.000 0.292 89 W C 1.563 178.135 176.519 0.089 0.000 1.213 89 W CA -0.099 57.263 57.345 0.028 0.000 1.283 89 W CB -1.191 28.329 29.460 0.101 0.000 1.119 89 W HN 0.172 nan 8.180 nan 0.000 0.542 90 W N 0.670 122.001 121.300 0.053 0.000 2.302 90 W HA -0.254 4.415 4.660 0.015 0.000 0.320 90 W C 2.478 178.874 176.519 -0.205 0.000 1.241 90 W CA 1.756 59.019 57.345 -0.137 0.000 1.264 90 W CB -1.745 27.611 29.460 -0.174 0.000 1.154 90 W HN -0.001 nan 8.180 nan 0.000 0.483 91 Q N -0.014 119.838 119.800 0.086 0.000 2.172 91 Q HA -0.065 4.284 4.340 0.015 0.000 0.200 91 Q C 2.054 177.995 176.000 -0.099 0.000 0.964 91 Q CA 1.514 57.279 55.803 -0.064 0.000 0.855 91 Q CB -0.681 28.034 28.738 -0.038 0.000 0.918 91 Q HN 0.362 nan 8.270 nan 0.000 0.444 92 I N -0.399 120.150 120.570 -0.035 0.000 2.142 92 I HA -0.287 3.892 4.170 0.015 0.000 0.240 92 I C 2.060 178.126 176.117 -0.085 0.000 1.078 92 I CA 1.089 62.356 61.300 -0.055 0.000 1.343 92 I CB -0.301 37.670 38.000 -0.048 0.000 1.046 92 I HN 0.201 nan 8.210 nan 0.000 0.405 93 I N 0.414 120.942 120.570 -0.070 0.000 2.151 93 I HA -0.354 3.826 4.170 0.015 0.000 0.243 93 I C 2.712 178.706 176.117 -0.204 0.000 1.080 93 I CA 1.597 62.840 61.300 -0.094 0.000 1.339 93 I CB -0.367 37.573 38.000 -0.099 0.000 1.039 93 I HN 0.178 nan 8.210 nan 0.000 0.409 94 R N 0.292 120.533 120.500 -0.432 0.000 2.120 94 R HA -0.167 4.182 4.340 0.015 0.000 0.234 94 R C 1.494 177.535 176.300 -0.431 0.000 1.123 94 R CA 1.406 56.995 56.100 -0.851 0.000 0.975 94 R CB -0.300 29.279 30.300 -1.201 0.000 0.866 94 R HN 0.392 nan 8.270 nan 0.000 0.446 95 D N -0.697 119.561 120.400 -0.237 0.000 2.333 95 D HA -0.001 4.648 4.640 0.015 0.000 0.208 95 D C 0.992 177.276 176.300 -0.027 0.000 0.984 95 D CA 0.760 54.700 54.000 -0.100 0.000 0.873 95 D CB 0.151 40.899 40.800 -0.086 0.000 0.935 95 D HN 0.207 nan 8.370 nan 0.000 0.521 96 N N -0.491 118.195 118.700 -0.023 0.000 2.266 96 N HA 0.007 4.756 4.740 0.015 0.000 0.217 96 N C 0.208 175.747 175.510 0.048 0.000 1.211 96 N CA -0.042 53.014 53.050 0.009 0.000 0.881 96 N CB 1.811 40.288 38.487 -0.016 0.000 1.153 96 N HN -0.042 nan 8.380 nan 0.000 0.489 97 V N 4.657 124.617 119.914 0.076 0.000 2.540 97 V HA 0.108 4.237 4.120 0.015 0.000 0.297 97 V C -2.222 173.963 176.094 0.153 0.000 1.024 97 V CA -0.999 61.380 62.300 0.132 0.000 1.105 97 V CB 0.693 32.634 31.823 0.196 0.000 0.938 97 V HN 0.025 nan 8.190 nan 0.000 0.482 98 P HA 0.246 nan 4.420 nan 0.000 0.271 98 P C -0.436 176.946 177.300 0.137 0.000 1.216 98 P CA -0.006 63.157 63.100 0.106 0.000 0.771 98 P CB 0.609 32.351 31.700 0.070 0.000 0.864 99 A N 3.905 126.800 122.820 0.125 0.000 2.507 99 A HA 0.092 4.421 4.320 0.015 0.000 0.235 99 A C 0.022 177.700 177.584 0.156 0.000 1.070 99 A CA -0.091 52.033 52.037 0.145 0.000 0.768 99 A CB -0.558 18.508 19.000 0.110 0.000 1.011 99 A HN 0.546 nan 8.150 nan 0.000 0.502 100 F N 0.670 120.641 119.950 0.035 0.000 2.529 100 F HA 0.355 4.891 4.527 0.015 0.000 0.365 100 F C 0.457 176.275 175.800 0.031 0.000 1.102 100 F CA 0.624 58.642 58.000 0.030 0.000 1.271 100 F CB 0.418 39.427 39.000 0.014 0.000 1.120 100 F HN 0.635 nan 8.300 nan 0.000 0.579 101 E N 7.679 127.440 120.200 -0.731 0.000 2.302 101 E HA 0.189 4.548 4.350 0.015 0.000 0.263 101 E C -2.096 174.074 176.600 -0.717 0.000 0.897 101 E CA -1.811 54.232 56.400 -0.594 0.000 0.809 101 E CB 1.856 31.366 29.700 -0.317 0.000 1.270 101 E HN 0.344 nan 8.360 nan 0.000 0.410 102 P HA -0.283 nan 4.420 nan 0.000 0.219 102 P C 0.901 178.195 177.300 -0.010 0.000 1.158 102 P CA 1.602 64.541 63.100 -0.269 0.000 0.895 102 P CB 0.054 31.758 31.700 0.006 0.000 0.792 103 H N -2.589 116.369 119.070 -0.186 0.000 2.548 103 H HA 0.190 4.755 4.556 0.016 0.000 0.268 103 H C 1.790 177.052 175.328 -0.109 0.000 0.975 103 H CA 0.471 56.453 56.048 -0.111 0.000 1.195 103 H CB -1.131 28.583 29.762 -0.080 0.000 1.397 103 H HN 0.224 nan 8.280 nan 0.000 0.572 104 I N 0.989 121.348 120.570 -0.352 0.000 3.136 104 I HA -0.005 4.175 4.170 0.015 0.000 0.262 104 I C 0.307 176.319 176.117 -0.175 0.000 1.132 104 I CA 0.410 61.525 61.300 -0.308 0.000 1.450 104 I CB 0.149 37.907 38.000 -0.403 0.000 1.315 104 I HN -0.060 nan 8.210 nan 0.000 0.460 105 T N 4.346 118.777 114.554 -0.205 0.000 2.784 105 T HA 0.146 4.506 4.350 0.015 0.000 0.291 105 T C -2.284 172.426 174.700 0.017 0.000 0.942 105 T CA -0.769 61.289 62.100 -0.071 0.000 1.161 105 T CB 0.041 68.894 68.868 -0.025 0.000 0.885 105 T HN -0.065 nan 8.240 nan 0.000 0.534 106 P HA 0.189 nan 4.420 nan 0.000 0.272 106 P C 0.387 177.734 177.300 0.079 0.000 1.230 106 P CA -0.488 62.640 63.100 0.047 0.000 0.788 106 P CB 0.344 32.064 31.700 0.034 0.000 0.949 107 T N -0.652 113.944 114.554 0.070 0.000 2.899 107 T HA 0.556 4.915 4.350 0.015 0.000 0.284 107 T C -0.190 174.536 174.700 0.043 0.000 1.004 107 T CA -0.795 61.346 62.100 0.068 0.000 1.043 107 T CB 0.968 69.871 68.868 0.058 0.000 1.013 107 T HN 0.437 nan 8.240 nan 0.000 0.518 108 R N 1.046 121.564 120.500 0.030 0.000 2.513 108 R HA 0.628 4.978 4.340 0.015 0.000 0.301 108 R C -0.321 175.977 176.300 -0.003 0.000 0.968 108 R CA 0.396 56.501 56.100 0.008 0.000 0.872 108 R CB 0.758 31.055 30.300 -0.005 0.000 1.177 108 R HN 1.508 nan 8.270 nan 0.000 0.444 112 K N -0.320 120.083 120.400 0.004 0.000 2.113 112 K HA -0.103 4.226 4.320 0.015 0.000 0.208 112 K C 2.770 179.376 176.600 0.011 0.000 1.047 112 K CA 1.744 58.035 56.287 0.007 0.000 0.928 112 K CB -0.651 31.847 32.500 -0.004 0.000 0.716 112 K HN 0.490 nan 8.250 nan 0.000 0.446 113 V N 0.615 120.522 119.914 -0.011 0.000 2.392 113 V HA -0.219 3.910 4.120 0.015 0.000 0.249 113 V C 2.224 178.327 176.094 0.015 0.000 1.059 113 V CA 1.904 64.189 62.300 -0.026 0.000 1.051 113 V CB -0.462 31.314 31.823 -0.078 0.000 0.658 113 V HN 0.254 nan 8.190 nan 0.000 0.455 114 V N -0.792 119.138 119.914 0.026 0.000 2.407 114 V HA -0.122 4.008 4.120 0.015 0.000 0.245 114 V C 2.534 178.711 176.094 0.140 0.000 1.041 114 V CA 1.398 63.754 62.300 0.094 0.000 1.040 114 V CB -0.562 31.295 31.823 0.056 0.000 0.671 114 V HN 0.486 nan 8.190 nan 0.000 0.455 115 E N -0.447 119.805 120.200 0.087 0.000 2.118 115 E HA -0.239 4.120 4.350 0.015 0.000 0.195 115 E C 2.268 178.927 176.600 0.099 0.000 0.992 115 E CA 1.647 58.095 56.400 0.080 0.000 0.804 115 E CB -0.672 29.058 29.700 0.050 0.000 0.741 115 E HN 0.682 nan 8.360 nan 0.000 0.458 116 C N 0.050 119.419 119.300 0.115 0.000 2.489 116 C HA -0.074 4.395 4.460 0.015 0.000 0.279 116 C C 2.557 177.697 174.990 0.251 0.000 1.266 116 C CA 0.323 59.432 59.018 0.152 0.000 1.707 116 C CB -1.393 26.422 27.740 0.126 0.000 2.059 116 C HN 0.393 nan 8.230 nan 0.000 0.481 117 F N 3.281 123.245 119.950 0.022 0.000 2.063 117 F HA -0.210 4.325 4.527 0.012 0.000 0.298 117 F C 2.676 178.520 175.800 0.073 0.000 1.109 117 F CA 2.646 60.628 58.000 -0.029 0.000 1.212 117 F CB -0.682 38.263 39.000 -0.091 0.000 0.973 117 F HN 0.397 nan 8.300 nan 0.000 0.480 118 R N -0.310 120.219 120.500 0.048 0.000 2.237 118 R HA -0.099 4.250 4.340 0.015 0.000 0.219 118 R C 1.649 177.922 176.300 -0.045 0.000 1.080 118 R CA 1.698 57.754 56.100 -0.073 0.000 0.995 118 R CB -1.390 28.941 30.300 0.052 0.000 0.875 118 R HN 0.457 nan 8.270 nan 0.000 0.462 119 T N -3.261 111.307 114.554 0.023 0.000 3.081 119 T HA 0.062 4.421 4.350 0.015 0.000 0.250 119 T C 0.471 175.179 174.700 0.013 0.000 1.100 119 T CA -0.448 61.663 62.100 0.018 0.000 1.038 119 T CB -0.284 68.593 68.868 0.015 0.000 0.962 119 T HN 0.225 nan 8.240 nan 0.000 0.516 120 Y N 3.620 123.848 120.300 -0.121 0.000 2.550 120 Y HA 0.247 4.804 4.550 0.013 0.000 0.343 120 Y C -1.731 174.132 175.900 -0.062 0.000 1.245 120 Y CA -1.914 56.125 58.100 -0.101 0.000 1.462 120 Y CB 0.590 38.949 38.460 -0.168 0.000 1.340 120 Y HN 0.152 nan 8.280 nan 0.000 0.604 121 P HA 0.011 nan 4.420 nan 0.000 0.274 121 P C -0.622 176.794 177.300 0.193 0.000 1.231 121 P CA -0.008 63.139 63.100 0.079 0.000 0.790 121 P CB 0.841 32.562 31.700 0.033 0.000 0.951 122 N N -2.214 116.564 118.700 0.130 0.000 2.936 122 N HA -0.118 4.631 4.740 0.015 0.000 0.236 122 N C -0.295 175.321 175.510 0.177 0.000 0.930 122 N CA 0.738 53.872 53.050 0.139 0.000 0.966 122 N CB -1.814 36.785 38.487 0.186 0.000 1.090 122 N HN 0.227 nan 8.380 nan 0.000 0.592 123 V N 1.867 121.875 119.914 0.156 0.000 2.461 123 V HA 0.409 4.538 4.120 0.015 0.000 0.275 123 V C 0.653 176.740 176.094 -0.012 0.000 1.047 123 V CA -0.418 61.897 62.300 0.025 0.000 0.955 123 V CB 1.850 33.493 31.823 -0.300 0.000 0.988 123 V HN -0.007 nan 8.190 nan 0.000 0.471 124 V N 5.697 125.621 119.914 0.016 0.000 2.628 124 V HA 0.604 4.733 4.120 0.015 0.000 0.306 124 V C -0.059 176.077 176.094 0.070 0.000 1.045 124 V CA -0.923 61.396 62.300 0.031 0.000 0.905 124 V CB 1.986 33.829 31.823 0.033 0.000 0.997 124 V HN 0.873 nan 8.190 nan 0.000 0.436 125 R N 1.921 122.473 120.500 0.087 0.000 2.637 125 R HA 0.624 4.973 4.340 0.015 0.000 0.291 125 R C 0.294 176.705 176.300 0.186 0.000 0.963 125 R CA -0.256 55.936 56.100 0.153 0.000 0.901 125 R CB 1.905 32.301 30.300 0.159 0.000 1.160 125 R HN 0.971 nan 8.270 nan 0.000 0.457 126 S N 1.598 117.439 115.700 0.235 0.000 2.608 126 S HA 0.000 4.479 4.470 0.015 0.000 0.261 126 S C 0.620 175.384 174.600 0.274 0.000 1.314 126 S CA -0.436 57.898 58.200 0.223 0.000 0.992 126 S CB 0.978 64.322 63.200 0.238 0.000 0.935 126 S HN 0.786 nan 8.310 nan 0.000 0.564 127 N N -0.134 118.691 118.700 0.208 0.000 2.314 127 N HA 0.001 4.750 4.740 0.015 0.000 0.200 127 N C -0.159 175.368 175.510 0.029 0.000 1.135 127 N CA -0.030 53.148 53.050 0.213 0.000 0.835 127 N CB -0.382 38.173 38.487 0.114 0.000 0.989 127 N HN 0.720 nan 8.380 nan 0.000 0.478 128 H N 0.653 119.639 119.070 -0.140 0.000 2.548 128 H HA 0.166 4.731 4.556 0.015 0.000 0.331 128 H C -1.739 173.036 175.328 -0.921 0.000 1.093 128 H CA -1.449 54.386 56.048 -0.357 0.000 1.367 128 H CB 1.802 31.454 29.762 -0.183 0.000 1.455 128 H HN 0.136 nan 8.280 nan 0.000 0.519 129 P HA -0.020 nan 4.420 nan 0.000 0.231 129 P C 0.983 178.029 177.300 -0.422 0.000 1.168 129 P CA 0.638 63.078 63.100 -1.100 0.000 0.779 129 P CB 0.891 32.285 31.700 -0.509 0.000 0.844 130 L N -2.066 119.162 121.223 0.008 0.000 2.586 130 L HA 0.365 4.714 4.340 0.015 0.000 0.204 130 L C 1.938 178.851 176.870 0.071 0.000 1.053 130 L CA 0.933 55.858 54.840 0.141 0.000 0.856 130 L CB -0.589 41.642 42.059 0.286 0.000 1.192 130 L HN -0.089 nan 8.230 nan 0.000 0.484 131 G N 0.587 109.422 108.800 0.059 0.000 4.044 131 G HA2 0.159 4.129 3.960 0.015 0.000 0.297 131 G HA3 0.159 4.129 3.960 0.015 0.000 0.297 131 G C 0.411 175.206 174.900 -0.175 0.000 1.101 131 G CA 0.048 45.041 45.100 -0.178 0.000 0.884 131 G HN 0.235 nan 8.290 nan 0.000 0.538 132 S N -0.294 115.371 115.700 -0.060 0.000 2.580 132 S HA 0.628 5.107 4.470 0.015 0.000 0.266 132 S C -0.461 174.099 174.600 -0.067 0.000 1.354 132 S CA -0.088 58.158 58.200 0.075 0.000 1.008 132 S CB 0.923 64.226 63.200 0.172 0.000 0.898 132 S HN 0.082 nan 8.310 nan 0.000 0.555 133 F N -0.379 119.633 119.950 0.103 0.000 2.593 133 F HA 0.735 5.272 4.527 0.017 0.000 0.320 133 F C 0.412 176.299 175.800 0.146 0.000 1.060 133 F CA -0.795 57.272 58.000 0.111 0.000 0.940 133 F CB 2.192 41.243 39.000 0.086 0.000 1.268 133 F HN 0.919 nan 8.300 nan 0.000 0.475 134 A N 1.206 124.256 122.820 0.384 0.000 2.374 134 A HA 0.973 5.302 4.320 0.015 0.000 0.317 134 A C -1.365 176.476 177.584 0.427 0.000 1.094 134 A CA -0.495 51.732 52.037 0.317 0.000 0.765 134 A CB 1.374 20.501 19.000 0.213 0.000 1.268 134 A HN 1.078 nan 8.150 nan 0.000 0.438 135 A N 0.147 123.152 122.820 0.308 0.000 2.539 135 A HA 0.794 5.123 4.320 0.015 0.000 0.296 135 A C -1.584 176.215 177.584 0.357 0.000 1.073 135 A CA -0.326 51.934 52.037 0.371 0.000 0.700 135 A CB 0.967 20.110 19.000 0.238 0.000 1.296 135 A HN 1.788 nan 8.150 nan 0.000 0.405 136 W N 0.997 122.424 121.300 0.211 0.000 3.274 136 W HA 0.539 5.211 4.660 0.019 0.000 0.327 136 W C 0.262 176.839 176.519 0.097 0.000 1.172 136 W CA 0.901 58.319 57.345 0.122 0.000 1.217 136 W CB 1.552 31.113 29.460 0.169 0.000 1.376 136 W HN 2.115 nan 8.180 nan 0.000 0.507 137 G N 3.224 111.631 108.800 -0.655 0.000 2.416 137 G HA2 -0.271 3.698 3.960 0.015 0.000 0.203 137 G HA3 -0.271 3.698 3.960 0.015 0.000 0.203 137 G C 0.651 175.310 174.900 -0.401 0.000 1.227 137 G CA -0.078 44.557 45.100 -0.776 0.000 1.041 137 G HN 0.836 nan 8.290 nan 0.000 0.546 138 R N -0.227 120.058 120.500 -0.358 0.000 2.083 138 R HA -0.091 4.259 4.340 0.015 0.000 0.237 138 R C 1.951 177.985 176.300 -0.444 0.000 1.137 138 R CA 2.359 58.208 56.100 -0.418 0.000 0.951 138 R CB -0.349 29.654 30.300 -0.495 0.000 0.851 138 R HN 0.710 nan 8.270 nan 0.000 0.434 139 H N -1.315 117.721 119.070 -0.055 0.000 2.505 139 H HA 0.294 4.859 4.556 0.015 0.000 0.286 139 H C 1.298 176.618 175.328 -0.014 0.000 1.072 139 H CA 0.123 56.154 56.048 -0.028 0.000 1.141 139 H CB 0.849 30.605 29.762 -0.010 0.000 1.550 139 H HN 0.302 nan 8.280 nan 0.000 0.547 140 A N 1.023 123.866 122.820 0.038 0.000 1.884 140 A HA -0.312 4.017 4.320 0.015 0.000 0.219 140 A C 2.107 179.722 177.584 0.053 0.000 1.197 140 A CA 2.204 54.274 52.037 0.056 0.000 0.637 140 A CB -0.240 18.763 19.000 0.006 0.000 0.827 140 A HN 0.364 nan 8.150 nan 0.000 0.450 141 E N -0.659 119.555 120.200 0.024 0.000 2.017 141 E HA -0.190 4.169 4.350 0.015 0.000 0.193 141 E C 2.070 178.692 176.600 0.037 0.000 0.997 141 E CA 1.561 57.975 56.400 0.023 0.000 0.804 141 E CB -0.280 29.421 29.700 0.002 0.000 0.757 141 E HN 0.745 nan 8.360 nan 0.000 0.448 142 E N -0.069 120.162 120.200 0.052 0.000 2.085 142 E HA -0.210 4.149 4.350 0.015 0.000 0.194 142 E C 2.051 178.666 176.600 0.025 0.000 0.994 142 E CA 1.284 57.711 56.400 0.045 0.000 0.801 142 E CB -0.172 29.574 29.700 0.077 0.000 0.743 142 E HN 0.303 nan 8.360 nan 0.000 0.453 143 I N 0.639 121.230 120.570 0.035 0.000 2.353 143 I HA -0.187 3.992 4.170 0.015 0.000 0.248 143 I C 2.425 178.536 176.117 -0.010 0.000 1.119 143 I CA 1.602 62.900 61.300 -0.002 0.000 1.417 143 I CB -0.146 37.861 38.000 0.012 0.000 1.078 143 I HN 0.283 nan 8.210 nan 0.000 0.421 144 T N -2.750 111.824 114.554 0.033 0.000 3.060 144 T HA 0.186 4.545 4.350 0.015 0.000 0.249 144 T C 0.593 175.328 174.700 0.057 0.000 1.079 144 T CA -0.091 62.046 62.100 0.062 0.000 1.013 144 T CB -0.144 68.785 68.868 0.103 0.000 0.975 144 T HN -0.010 nan 8.240 nan 0.000 0.518 145 V N 2.741 122.676 119.914 0.035 0.000 2.607 145 V HA 0.365 4.494 4.120 0.015 0.000 0.289 145 V C -0.052 176.056 176.094 0.023 0.000 1.053 145 V CA -0.440 61.879 62.300 0.032 0.000 0.996 145 V CB 0.537 32.373 31.823 0.022 0.000 0.995 145 V HN 0.661 nan 8.190 nan 0.000 0.476 146 N N 3.271 121.986 118.700 0.025 0.000 2.783 146 N HA -0.154 4.595 4.740 0.015 0.000 0.247 146 N C 0.046 175.567 175.510 0.018 0.000 1.089 146 N CA 1.093 54.152 53.050 0.016 0.000 0.690 146 N CB -0.641 37.850 38.487 0.006 0.000 0.991 146 N HN 0.896 nan 8.380 nan 0.000 0.552 147 Q N 0.915 120.738 119.800 0.038 0.000 2.297 147 Q HA 0.239 4.589 4.340 0.015 0.000 0.267 147 Q C 0.451 176.479 176.000 0.045 0.000 1.006 147 Q CA -0.105 55.730 55.803 0.052 0.000 0.896 147 Q CB 0.617 29.416 28.738 0.103 0.000 1.186 147 Q HN 0.421 nan 8.270 nan 0.000 0.392 148 S N 3.139 118.860 115.700 0.036 0.000 2.585 148 S HA 0.034 4.513 4.470 0.015 0.000 0.273 148 S C 0.850 175.473 174.600 0.038 0.000 1.339 148 S CA -0.742 57.467 58.200 0.015 0.000 1.028 148 S CB 0.935 64.143 63.200 0.014 0.000 0.906 148 S HN 0.753 nan 8.310 nan 0.000 0.528 149 L N 2.960 124.130 121.223 -0.088 0.000 1.973 149 L HA 0.070 4.419 4.340 0.015 0.000 0.208 149 L C 1.721 178.504 176.870 -0.145 0.000 1.073 149 L CA 1.756 56.408 54.840 -0.314 0.000 0.746 149 L CB -1.134 40.554 42.059 -0.618 0.000 0.891 149 L HN 0.875 nan 8.230 nan 0.000 0.433 153 L N 2.804 124.064 121.223 0.062 0.000 2.741 153 L HA 0.525 4.874 4.340 0.015 0.000 0.237 153 L C 1.333 178.241 176.870 0.064 0.000 1.178 153 L CA 0.075 54.922 54.840 0.012 0.000 0.973 153 L CB -0.059 41.859 42.059 -0.234 0.000 1.255 153 L HN 0.537 nan 8.230 nan 0.000 0.498 154 G N -0.447 108.401 108.800 0.080 0.000 2.574 154 G HA2 0.110 4.079 3.960 0.015 0.000 0.248 154 G HA3 0.110 4.079 3.960 0.015 0.000 0.248 154 G C 0.680 175.576 174.900 -0.007 0.000 1.422 154 G CA -0.266 44.863 45.100 0.048 0.000 1.051 154 G HN 0.094 nan 8.290 nan 0.000 0.560 155 E N 0.388 120.574 120.200 -0.022 0.000 2.347 155 E HA -0.059 4.300 4.350 0.015 0.000 0.196 155 E C 1.276 177.851 176.600 -0.041 0.000 1.008 155 E CA 0.572 56.941 56.400 -0.052 0.000 0.852 155 E CB 0.220 29.886 29.700 -0.056 0.000 0.783 155 E HN 0.482 nan 8.360 nan 0.000 0.505 156 E N 1.063 121.250 120.200 -0.022 0.000 2.419 156 E HA 0.046 4.406 4.350 0.015 0.000 0.190 156 E C 0.667 177.254 176.600 -0.022 0.000 1.040 156 E CA -0.047 56.342 56.400 -0.018 0.000 0.900 156 E CB 0.285 29.983 29.700 -0.003 0.000 1.054 156 E HN 0.066 nan 8.360 nan 0.000 0.462 157 S N -0.127 115.548 115.700 -0.042 0.000 2.747 157 S HA 0.425 4.904 4.470 0.015 0.000 0.300 157 S C -2.112 172.391 174.600 -0.162 0.000 1.121 157 S CA -1.407 56.751 58.200 -0.070 0.000 0.995 157 S CB 2.273 65.444 63.200 -0.047 0.000 1.113 157 S HN -0.318 nan 8.310 nan 0.000 0.547 158 P HA 0.079 nan 4.420 nan 0.000 0.223 158 P C 1.341 178.388 177.300 -0.422 0.000 1.151 158 P CA 0.737 63.569 63.100 -0.447 0.000 0.787 158 P CB -0.070 31.127 31.700 -0.839 0.000 0.788 159 L N -1.036 119.946 121.223 -0.402 0.000 2.083 159 L HA -0.165 4.185 4.340 0.015 0.000 0.209 159 L C 2.649 179.477 176.870 -0.070 0.000 1.083 159 L CA 1.331 56.055 54.840 -0.194 0.000 0.752 159 L CB -0.471 41.539 42.059 -0.082 0.000 0.899 159 L HN -0.064 nan 8.230 nan 0.000 0.433 160 R N 0.628 121.080 120.500 -0.080 0.000 2.073 160 R HA -0.095 4.254 4.340 0.015 0.000 0.229 160 R C 2.209 178.507 176.300 -0.003 0.000 1.120 160 R CA 1.195 57.271 56.100 -0.041 0.000 0.967 160 R CB -0.116 30.135 30.300 -0.082 0.000 0.862 160 R HN 0.071 nan 8.270 nan 0.000 0.436 161 K N 0.545 120.912 120.400 -0.054 0.000 2.152 161 K HA -0.105 4.224 4.320 0.015 0.000 0.206 161 K C 2.101 178.674 176.600 -0.045 0.000 1.048 161 K CA 1.516 57.772 56.287 -0.053 0.000 0.933 161 K CB -0.330 32.125 32.500 -0.074 0.000 0.721 161 K HN 0.349 nan 8.250 nan 0.000 0.447 162 I N -0.206 120.338 120.570 -0.043 0.000 2.286 162 I HA -0.263 3.916 4.170 0.015 0.000 0.245 162 I C 2.421 178.532 176.117 -0.009 0.000 1.104 162 I CA 0.887 62.167 61.300 -0.032 0.000 1.397 162 I CB -0.375 37.604 38.000 -0.034 0.000 1.072 162 I HN 0.006 nan 8.210 nan 0.000 0.417 163 Y N 2.205 122.453 120.300 -0.087 0.000 2.040 163 Y HA -0.393 4.166 4.550 0.015 0.000 0.275 163 Y C 2.287 178.140 175.900 -0.078 0.000 1.171 163 Y CA 2.136 60.189 58.100 -0.078 0.000 1.123 163 Y CB -0.175 38.245 38.460 -0.066 0.000 0.963 163 Y HN 0.206 nan 8.280 nan 0.000 0.493 164 D N 0.014 120.525 120.400 0.185 0.000 2.218 164 D HA -0.151 4.498 4.640 0.015 0.000 0.204 164 D C 1.903 178.185 176.300 -0.029 0.000 0.976 164 D CA 1.311 55.367 54.000 0.092 0.000 0.853 164 D CB -0.271 40.555 40.800 0.042 0.000 0.939 164 D HN 0.416 nan 8.370 nan 0.000 0.481 165 L N 0.028 121.206 121.223 -0.076 0.000 2.599 165 L HA -0.016 4.333 4.340 0.015 0.000 0.230 165 L C 0.206 177.014 176.870 -0.103 0.000 1.141 165 L CA 0.016 54.785 54.840 -0.118 0.000 0.877 165 L CB -0.044 41.912 42.059 -0.171 0.000 1.009 165 L HN -0.087 nan 8.230 nan 0.000 0.447 166 D N 0.415 120.723 120.400 -0.154 0.000 2.723 166 D HA -0.135 4.514 4.640 0.015 0.000 0.236 166 D C 0.550 176.712 176.300 -0.230 0.000 1.138 166 D CA 0.775 54.638 54.000 -0.228 0.000 0.676 166 D CB -0.723 39.973 40.800 -0.173 0.000 1.069 166 D HN 0.389 nan 8.370 nan 0.000 0.430 167 G N -0.827 107.872 108.800 -0.170 0.000 2.543 167 G HA2 0.534 4.504 3.960 0.015 0.000 0.290 167 G HA3 0.534 4.504 3.960 0.015 0.000 0.290 167 G C -0.450 174.348 174.900 -0.170 0.000 1.310 167 G CA -0.623 44.446 45.100 -0.052 0.000 1.025 167 G HN 0.201 nan 8.290 nan 0.000 0.502 168 Y N -1.603 118.689 120.300 -0.015 0.000 2.567 168 Y HA 0.602 5.161 4.550 0.015 0.000 0.333 168 Y C 0.403 176.306 175.900 0.006 0.000 1.106 168 Y CA -0.645 57.451 58.100 -0.006 0.000 1.157 168 Y CB 2.128 40.587 38.460 -0.002 0.000 1.277 168 Y HN 0.195 nan 8.280 nan 0.000 0.490 169 I N 2.525 123.198 120.570 0.172 0.000 2.474 169 I HA 0.325 4.505 4.170 0.015 0.000 0.294 169 I C -1.391 174.794 176.117 0.113 0.000 1.005 169 I CA -0.849 60.527 61.300 0.127 0.000 1.113 169 I CB 1.875 39.921 38.000 0.076 0.000 1.289 169 I HN 0.278 nan 8.210 nan 0.000 0.436 170 L N 7.623 128.901 121.223 0.090 0.000 2.356 170 L HA 0.585 4.935 4.340 0.015 0.000 0.277 170 L C -1.412 175.485 176.870 0.046 0.000 0.996 170 L CA -0.207 54.656 54.840 0.039 0.000 0.822 170 L CB 1.344 43.398 42.059 -0.007 0.000 1.256 170 L HN 0.430 nan 8.230 nan 0.000 0.413 171 L N 6.748 127.967 121.223 -0.006 0.000 2.280 171 L HA 0.526 4.876 4.340 0.015 0.000 0.287 171 L C -0.653 176.198 176.870 -0.032 0.000 1.023 171 L CA -0.435 54.389 54.840 -0.027 0.000 0.819 171 L CB 1.451 43.430 42.059 -0.134 0.000 1.212 171 L HN 0.558 nan 8.230 nan 0.000 0.420 172 I N 3.171 123.728 120.570 -0.021 0.000 2.359 172 I HA 0.316 4.495 4.170 0.015 0.000 0.284 172 I C 1.081 177.184 176.117 -0.024 0.000 1.018 172 I CA -0.251 61.031 61.300 -0.031 0.000 1.173 172 I CB 1.388 39.362 38.000 -0.044 0.000 1.326 172 I HN 0.904 nan 8.210 nan 0.000 0.462 173 G N 4.780 113.566 108.800 -0.023 0.000 2.166 173 G HA2 -0.210 3.759 3.960 0.015 0.000 0.260 173 G HA3 -0.210 3.759 3.960 0.015 0.000 0.260 173 G C 0.058 174.951 174.900 -0.013 0.000 0.986 173 G CA 0.451 45.542 45.100 -0.015 0.000 0.683 173 G HN 0.754 nan 8.290 nan 0.000 0.527 174 V N -3.015 116.885 119.914 -0.022 0.000 2.962 174 V HA 1.035 5.164 4.120 0.015 0.000 0.313 174 V C 0.614 176.675 176.094 -0.056 0.000 1.099 174 V CA 0.046 62.331 62.300 -0.025 0.000 0.971 174 V CB 1.789 33.603 31.823 -0.015 0.000 1.028 174 V HN 1.190 nan 8.190 nan 0.000 0.430 175 G N 0.295 109.075 108.800 -0.033 0.000 2.671 175 G HA2 0.444 4.413 3.960 0.015 0.000 0.275 175 G HA3 0.444 4.413 3.960 0.015 0.000 0.275 175 G C -0.298 174.566 174.900 -0.060 0.000 1.368 175 G CA -0.471 44.621 45.100 -0.014 0.000 1.044 175 G HN 0.793 nan 8.290 nan 0.000 0.543 176 Y N 0.297 120.601 120.300 0.007 0.000 2.509 176 Y HA -0.057 4.503 4.550 0.016 0.000 0.293 176 Y C 2.573 178.554 175.900 0.136 0.000 1.133 176 Y CA 1.271 59.384 58.100 0.020 0.000 1.283 176 Y CB 0.254 38.717 38.460 0.006 0.000 1.001 176 Y HN 0.480 nan 8.280 nan 0.000 0.555 177 D N -1.644 118.898 120.400 0.237 0.000 2.350 177 D HA -0.107 4.542 4.640 0.015 0.000 0.216 177 D C 1.391 177.756 176.300 0.108 0.000 0.968 177 D CA 0.981 55.081 54.000 0.168 0.000 0.894 177 D CB -0.444 40.389 40.800 0.056 0.000 0.909 177 D HN 0.130 nan 8.370 nan 0.000 0.520 178 S N -0.406 115.315 115.700 0.035 0.000 2.540 178 S HA 0.010 4.489 4.470 0.015 0.000 0.218 178 S C 0.560 174.998 174.600 -0.271 0.000 0.977 178 S CA -0.551 57.611 58.200 -0.063 0.000 0.918 178 S CB -0.187 62.968 63.200 -0.075 0.000 0.806 178 S HN 0.171 nan 8.310 nan 0.000 0.496 179 N N 2.417 121.007 118.700 -0.183 0.000 2.663 179 N HA 0.149 4.898 4.740 0.015 0.000 0.250 179 N C 0.704 176.119 175.510 -0.158 0.000 1.129 179 N CA 0.148 52.970 53.050 -0.379 0.000 0.995 179 N CB 0.242 38.568 38.487 -0.269 0.000 1.324 179 N HN -0.039 nan 8.380 nan 0.000 0.512 180 T N 0.196 114.680 114.554 -0.116 0.000 2.849 180 T HA -0.113 4.247 4.350 0.015 0.000 0.270 180 T C 1.692 176.452 174.700 0.100 0.000 1.066 180 T CA 1.216 63.387 62.100 0.118 0.000 1.130 180 T CB 0.004 69.017 68.868 0.242 0.000 0.864 180 T HN 0.416 nan 8.240 nan 0.000 0.481 181 S N 0.922 116.660 115.700 0.062 0.000 2.419 181 S HA -0.081 4.398 4.470 0.015 0.000 0.235 181 S C 2.062 176.629 174.600 -0.056 0.000 1.019 181 S CA 0.622 58.842 58.200 0.032 0.000 0.982 181 S CB -0.365 62.849 63.200 0.022 0.000 0.789 181 S HN 0.348 nan 8.310 nan 0.000 0.490 182 V N 1.285 121.066 119.914 -0.223 0.000 3.305 182 V HA -0.020 4.109 4.120 0.015 0.000 0.269 182 V C 2.297 178.290 176.094 -0.169 0.000 1.157 182 V CA 1.322 63.397 62.300 -0.374 0.000 1.157 182 V CB -1.056 30.187 31.823 -0.967 0.000 0.772 182 V HN 0.572 nan 8.190 nan 0.000 0.498 183 G N -0.277 108.529 108.800 0.010 0.000 2.598 183 G HA2 -0.135 3.834 3.960 0.015 0.000 0.215 183 G HA3 -0.135 3.834 3.960 0.015 0.000 0.215 183 G C 1.413 176.390 174.900 0.128 0.000 1.131 183 G CA 0.424 45.628 45.100 0.172 0.000 0.785 183 G HN 0.461 nan 8.290 nan 0.000 0.539 184 L N 0.756 122.016 121.223 0.062 0.000 2.068 184 L HA 0.153 4.502 4.340 0.015 0.000 0.204 184 L C 2.801 179.703 176.870 0.053 0.000 1.076 184 L CA 1.860 56.729 54.840 0.049 0.000 0.753 184 L CB -0.747 41.322 42.059 0.017 0.000 0.910 184 L HN 0.121 nan 8.230 nan 0.000 0.439 185 S N -0.114 115.628 115.700 0.070 0.000 2.380 185 S HA -0.268 4.211 4.470 0.015 0.000 0.229 185 S C 1.784 176.446 174.600 0.102 0.000 1.043 185 S CA 1.827 60.109 58.200 0.137 0.000 1.038 185 S CB -0.374 62.961 63.200 0.225 0.000 0.872 185 S HN 0.557 nan 8.310 nan 0.000 0.456 186 E N 0.129 120.338 120.200 0.016 0.000 2.085 186 E HA -0.124 4.235 4.350 0.015 0.000 0.194 186 E C 2.116 178.657 176.600 -0.100 0.000 0.994 186 E CA 1.331 57.595 56.400 -0.227 0.000 0.801 186 E CB -0.186 29.491 29.700 -0.039 0.000 0.743 186 E HN 0.295 nan 8.360 nan 0.000 0.453 187 V N 0.914 120.844 119.914 0.027 0.000 2.453 187 V HA -0.205 3.924 4.120 0.015 0.000 0.247 187 V C 2.201 178.289 176.094 -0.011 0.000 1.048 187 V CA 1.551 63.865 62.300 0.024 0.000 1.049 187 V CB -0.379 31.495 31.823 0.085 0.000 0.672 187 V HN 0.168 nan 8.190 nan 0.000 0.457 188 R N 0.592 121.088 120.500 -0.006 0.000 2.115 188 R HA -0.099 4.250 4.340 0.015 0.000 0.230 188 R C 2.365 178.662 176.300 -0.005 0.000 1.111 188 R CA 1.642 57.733 56.100 -0.013 0.000 0.976 188 R CB -0.242 30.047 30.300 -0.018 0.000 0.870 188 R HN 0.680 nan 8.270 nan 0.000 0.445 189 S N -1.584 114.115 115.700 -0.001 0.000 2.511 189 S HA 0.144 4.623 4.470 0.015 0.000 0.214 189 S C 1.194 175.777 174.600 -0.028 0.000 0.997 189 S CA 0.276 58.486 58.200 0.016 0.000 0.908 189 S CB 1.059 64.321 63.200 0.104 0.000 0.803 189 S HN 0.406 nan 8.310 nan 0.000 0.504 190 G N 1.138 109.896 108.800 -0.069 0.000 2.225 190 G HA2 -0.129 3.840 3.960 0.015 0.000 0.264 190 G HA3 -0.129 3.840 3.960 0.015 0.000 0.264 190 G C 0.771 175.603 174.900 -0.113 0.000 1.060 190 G CA 0.113 45.165 45.100 -0.079 0.000 0.833 190 G HN 1.128 nan 8.290 nan 0.000 0.498 191 A N -1.646 121.044 122.820 -0.216 0.000 2.066 191 A HA 0.398 4.727 4.320 0.015 0.000 0.218 191 A C 1.510 178.986 177.584 -0.180 0.000 1.157 191 A CA 1.702 53.562 52.037 -0.295 0.000 0.670 191 A CB 0.051 18.503 19.000 -0.912 0.000 0.804 191 A HN 1.118 nan 8.150 nan 0.000 0.453 192 C N -2.181 117.016 119.300 -0.172 0.000 2.848 192 C HA 0.748 5.218 4.460 0.015 0.000 0.317 192 C C 0.617 175.527 174.990 -0.133 0.000 1.260 192 C CA -0.454 58.480 59.018 -0.139 0.000 1.656 192 C CB 1.308 28.943 27.740 -0.175 0.000 2.174 192 C HN 0.704 nan 8.230 nan 0.000 0.479 193 E N 0.528 120.658 120.200 -0.116 0.000 2.392 193 E HA 0.482 4.841 4.350 0.015 0.000 0.259 193 E C -0.958 175.556 176.600 -0.142 0.000 1.108 193 E CA -0.224 56.112 56.400 -0.108 0.000 0.916 193 E CB 0.247 29.895 29.700 -0.087 0.000 0.989 193 E HN 0.526 nan 8.360 nan 0.000 0.432 194 L N 0.969 122.123 121.223 -0.114 0.000 2.312 194 L HA 0.535 4.884 4.340 0.015 0.000 0.281 194 L C 0.264 177.071 176.870 -0.105 0.000 1.070 194 L CA -0.364 54.405 54.840 -0.118 0.000 0.805 194 L CB 0.957 42.969 42.059 -0.079 0.000 1.174 194 L HN 0.693 nan 8.230 nan 0.000 0.434 195 I N -0.849 119.648 120.570 -0.121 0.000 2.689 195 I HA 0.695 4.874 4.170 0.015 0.000 0.299 195 I C 0.117 176.194 176.117 -0.067 0.000 1.059 195 I CA -1.156 60.089 61.300 -0.091 0.000 1.055 195 I CB 1.577 39.483 38.000 -0.156 0.000 1.243 195 I HN 0.484 nan 8.210 nan 0.000 0.425 196 K N 4.502 124.891 120.400 -0.018 0.000 2.349 196 K HA 0.629 4.958 4.320 0.015 0.000 0.289 196 K C -0.637 175.926 176.600 -0.062 0.000 1.064 196 K CA -0.266 55.993 56.287 -0.047 0.000 0.947 196 K CB 0.248 32.743 32.500 -0.010 0.000 1.007 196 K HN 0.527 nan 8.250 nan 0.000 0.478 197 V N 0.604 120.355 119.914 -0.271 0.000 3.229 197 V HA 0.953 5.083 4.120 0.015 0.000 0.310 197 V C 0.837 176.630 176.094 -0.503 0.000 1.206 197 V CA -0.330 61.760 62.300 -0.351 0.000 1.051 197 V CB 2.393 33.942 31.823 -0.457 0.000 1.183 197 V HN 1.110 nan 8.190 nan 0.000 0.466 198 G N -1.074 107.491 108.800 -0.392 0.000 2.684 198 G HA2 0.907 4.876 3.960 0.015 0.000 0.290 198 G HA3 0.907 4.876 3.960 0.015 0.000 0.290 198 G C -1.424 173.064 174.900 -0.686 0.000 1.425 198 G CA -0.075 44.704 45.100 -0.535 0.000 0.822 198 G HN 1.393 nan 8.290 nan 0.000 0.482 199 A N 0.161 122.260 122.820 -1.202 0.000 2.586 199 A HA 0.918 5.247 4.320 0.015 0.000 0.291 199 A C -3.310 173.865 177.584 -0.683 0.000 1.062 199 A CA -1.082 50.502 52.037 -0.754 0.000 0.666 199 A CB 2.151 21.070 19.000 -0.135 0.000 1.281 199 A HN 0.640 nan 8.150 nan 0.000 0.421 200 P HA 0.671 nan 4.420 nan 0.000 0.301 200 P C -0.852 176.483 177.300 0.059 0.000 1.338 200 P CA -0.158 62.985 63.100 0.072 0.000 0.834 200 P CB 0.960 32.832 31.700 0.286 0.000 0.967 201 I N 0.132 120.723 120.570 0.036 0.000 3.042 201 I HA 0.553 4.733 4.170 0.015 0.000 0.310 201 I C -0.630 175.525 176.117 0.064 0.000 1.117 201 I CA -1.745 59.586 61.300 0.052 0.000 1.003 201 I CB 2.110 40.092 38.000 -0.031 0.000 1.228 201 I HN -0.008 nan 8.210 nan 0.000 0.443 202 I N 2.636 123.249 120.570 0.071 0.000 2.269 202 I HA 0.294 4.474 4.170 0.015 0.000 0.293 202 I C -0.072 176.067 176.117 0.037 0.000 1.106 202 I CA 0.358 61.691 61.300 0.055 0.000 1.248 202 I CB 0.053 38.087 38.000 0.056 0.000 1.444 202 I HN 0.728 nan 8.210 nan 0.000 0.497 203 E N 6.859 127.077 120.200 0.030 0.000 2.055 203 E HA 0.246 4.605 4.350 0.015 0.000 0.274 203 E C -0.315 176.299 176.600 0.022 0.000 0.949 203 E CA -0.277 56.134 56.400 0.019 0.000 0.775 203 E CB 0.364 30.072 29.700 0.013 0.000 1.097 203 E HN 0.399 nan 8.360 nan 0.000 0.404 204 N N 3.483 122.194 118.700 0.019 0.000 2.783 204 N HA -0.184 4.565 4.740 0.015 0.000 0.247 204 N C 0.457 175.980 175.510 0.021 0.000 1.089 204 N CA 1.060 54.120 53.050 0.018 0.000 0.690 204 N CB -1.504 36.993 38.487 0.016 0.000 0.991 204 N HN 0.924 nan 8.380 nan 0.000 0.552 205 G N -0.762 108.052 108.800 0.023 0.000 2.187 205 G HA2 -0.338 3.631 3.960 0.015 0.000 0.261 205 G HA3 -0.338 3.631 3.960 0.015 0.000 0.261 205 G C -0.139 174.778 174.900 0.028 0.000 1.000 205 G CA 1.032 46.147 45.100 0.025 0.000 0.718 205 G HN 0.620 nan 8.290 nan 0.000 0.519 206 E N -0.497 119.722 120.200 0.032 0.000 2.216 206 E HA 0.515 4.875 4.350 0.015 0.000 0.260 206 E C 0.507 177.136 176.600 0.047 0.000 0.880 206 E CA -0.933 55.489 56.400 0.036 0.000 0.765 206 E CB 0.592 30.311 29.700 0.033 0.000 1.174 206 E HN 0.365 nan 8.360 nan 0.000 0.417 207 R N 2.729 123.262 120.500 0.055 0.000 2.494 207 R HA 0.126 4.475 4.340 0.015 0.000 0.291 207 R C -1.048 175.305 176.300 0.089 0.000 0.953 207 R CA 0.456 56.602 56.100 0.076 0.000 1.098 207 R CB 0.185 30.535 30.300 0.082 0.000 0.911 207 R HN 0.300 nan 8.270 nan 0.000 0.407 208 V N 5.954 125.929 119.914 0.101 0.000 2.808 208 V HA 0.218 4.347 4.120 0.015 0.000 0.308 208 V C -0.698 175.496 176.094 0.167 0.000 1.099 208 V CA -0.979 61.393 62.300 0.121 0.000 0.920 208 V CB 1.919 33.784 31.823 0.071 0.000 1.014 208 V HN 0.797 nan 8.190 nan 0.000 0.425 209 W N 5.392 126.716 121.300 0.040 0.000 2.387 209 W HA 0.485 5.153 4.660 0.014 0.000 0.310 209 W C -0.411 176.143 176.519 0.058 0.000 1.181 209 W CA -0.537 56.836 57.345 0.046 0.000 1.333 209 W CB 1.031 30.509 29.460 0.030 0.000 1.286 209 W HN 0.561 nan 8.180 nan 0.000 0.455 210 K N 4.863 124.954 120.400 -0.514 0.000 2.235 210 K HA 0.208 4.537 4.320 0.015 0.000 0.266 210 K C -0.425 175.950 176.600 -0.375 0.000 0.980 210 K CA -0.308 55.800 56.287 -0.299 0.000 0.849 210 K CB 1.279 33.683 32.500 -0.161 0.000 1.098 210 K HN 0.430 nan 8.250 nan 0.000 0.445 211 E N 3.652 123.791 120.200 -0.102 0.000 2.266 211 E HA 0.391 4.750 4.350 0.015 0.000 0.277 211 E C -0.861 175.829 176.600 0.150 0.000 1.018 211 E CA -0.542 55.847 56.400 -0.018 0.000 0.840 211 E CB 0.843 30.578 29.700 0.058 0.000 1.082 211 E HN 0.457 nan 8.360 nan 0.000 0.395 212 F N -0.863 119.047 119.950 -0.066 0.000 2.926 212 F HA 0.540 5.076 4.527 0.014 0.000 0.321 212 F C -1.827 173.971 175.800 -0.004 0.000 1.168 212 F CA -1.276 56.704 58.000 -0.033 0.000 0.890 212 F CB 0.730 39.704 39.000 -0.043 0.000 1.357 212 F HN 0.236 nan 8.300 nan 0.000 0.468 213 V N 1.156 121.170 119.914 0.166 0.000 2.628 213 V HA 0.733 4.862 4.120 0.015 0.000 0.306 213 V C -1.550 174.616 176.094 0.121 0.000 1.045 213 V CA 0.059 62.373 62.300 0.024 0.000 0.905 213 V CB 1.632 33.482 31.823 0.046 0.000 0.997 213 V HN 0.927 nan 8.190 nan 0.000 0.436 217 Y N 0.953 121.228 120.300 -0.042 0.000 2.597 217 Y HA 0.356 4.915 4.550 0.016 0.000 0.336 217 Y C 0.916 176.778 175.900 -0.064 0.000 1.216 217 Y CA 0.332 58.416 58.100 -0.025 0.000 1.463 217 Y CB 0.585 39.053 38.460 0.012 0.000 1.303 217 Y HN 0.128 nan 8.280 nan 0.000 0.576 218 D N 0.396 120.837 120.400 0.069 0.000 2.386 218 D HA 0.156 4.805 4.640 0.015 0.000 0.247 218 D C 0.224 176.309 176.300 -0.358 0.000 1.336 218 D CA -0.358 53.594 54.000 -0.081 0.000 0.976 218 D CB 0.909 41.699 40.800 -0.017 0.000 1.257 218 D HN 0.437 nan 8.370 nan 0.000 0.570 219 S N 1.811 117.108 115.700 -0.671 0.000 2.603 219 S HA -0.099 4.381 4.470 0.015 0.000 0.229 219 S C 1.238 175.447 174.600 -0.652 0.000 0.972 219 S CA 0.259 57.602 58.200 -1.428 0.000 0.935 219 S CB 0.069 62.732 63.200 -0.894 0.000 0.769 219 S HN 0.320 nan 8.310 nan 0.000 0.536 220 D N 2.047 122.279 120.400 -0.280 0.000 2.203 220 D HA -0.075 4.574 4.640 0.015 0.000 0.199 220 D C 1.910 178.210 176.300 -0.001 0.000 0.997 220 D CA 1.146 55.095 54.000 -0.084 0.000 0.863 220 D CB 0.041 40.833 40.800 -0.013 0.000 0.928 220 D HN 0.367 nan 8.370 nan 0.000 0.458 221 K N -0.722 119.719 120.400 0.069 0.000 2.361 221 K HA 0.053 4.383 4.320 0.015 0.000 0.194 221 K C 1.529 178.180 176.600 0.085 0.000 1.032 221 K CA -0.110 56.249 56.287 0.119 0.000 1.048 221 K CB 0.112 32.775 32.500 0.271 0.000 0.842 221 K HN 0.155 nan 8.250 nan 0.000 0.526 222 F N 1.608 121.525 119.950 -0.056 0.000 2.091 222 F HA -0.214 4.322 4.527 0.015 0.000 0.299 222 F C 2.403 178.113 175.800 -0.151 0.000 1.103 222 F CA 0.676 58.626 58.000 -0.083 0.000 1.228 222 F CB -1.392 37.633 39.000 0.042 0.000 0.984 222 F HN -0.276 nan 8.300 nan 0.000 0.477 223 V N -0.103 119.883 119.914 0.120 0.000 2.332 223 V HA -0.298 3.831 4.120 0.015 0.000 0.248 223 V C 2.374 178.390 176.094 -0.129 0.000 1.055 223 V CA 2.124 64.442 62.300 0.030 0.000 1.038 223 V CB -0.711 31.144 31.823 0.053 0.000 0.651 223 V HN 0.329 nan 8.190 nan 0.000 0.450 224 E N 0.042 120.159 120.200 -0.139 0.000 2.058 224 E HA -0.235 4.124 4.350 0.015 0.000 0.194 224 E C 2.196 178.546 176.600 -0.418 0.000 0.997 224 E CA 1.785 58.064 56.400 -0.201 0.000 0.801 224 E CB -0.174 29.451 29.700 -0.124 0.000 0.746 224 E HN 0.618 nan 8.360 nan 0.000 0.450 225 I N 0.450 120.619 120.570 -0.668 0.000 2.226 225 I HA -0.196 3.984 4.170 0.015 0.000 0.245 225 I C 2.519 178.287 176.117 -0.582 0.000 1.100 225 I CA 1.164 61.939 61.300 -0.875 0.000 1.374 225 I CB -0.508 36.964 38.000 -0.881 0.000 1.057 225 I HN 0.246 nan 8.210 nan 0.000 0.413 226 G N 0.374 108.747 108.800 -0.711 0.000 2.402 226 G HA2 -0.166 3.803 3.960 0.015 0.000 0.216 226 G HA3 -0.166 3.803 3.960 0.015 0.000 0.216 226 G C 1.727 176.178 174.900 -0.749 0.000 1.162 226 G CA 0.690 45.001 45.100 -1.314 0.000 0.777 226 G HN 0.223 nan 8.290 nan 0.000 0.539 227 V N 0.517 120.157 119.914 -0.457 0.000 2.287 227 V HA -0.184 3.946 4.120 0.015 0.000 0.248 227 V C 2.610 178.579 176.094 -0.208 0.000 1.053 227 V CA 2.329 64.479 62.300 -0.249 0.000 1.027 227 V CB -0.304 31.434 31.823 -0.141 0.000 0.646 227 V HN 0.527 nan 8.190 nan 0.000 0.447 228 E N -0.823 119.270 120.200 -0.179 0.000 2.107 228 E HA -0.209 4.150 4.350 0.015 0.000 0.191 228 E C 2.095 178.547 176.600 -0.247 0.000 0.982 228 E CA 1.074 57.433 56.400 -0.067 0.000 0.809 228 E CB -0.133 29.660 29.700 0.155 0.000 0.756 228 E HN 0.538 nan 8.360 nan 0.000 0.459 229 F N 2.310 121.846 119.950 -0.690 0.000 2.091 229 F HA -0.199 4.337 4.527 0.015 0.000 0.299 229 F C 1.839 177.292 175.800 -0.578 0.000 1.103 229 F CA 1.863 59.209 58.000 -1.091 0.000 1.228 229 F CB -0.286 38.158 39.000 -0.925 0.000 0.984 229 F HN -0.006 nan 8.300 nan 0.000 0.477 230 E N -0.365 119.489 120.200 -0.576 0.000 2.333 230 E HA -0.240 4.119 4.350 0.015 0.000 0.198 230 E C 2.055 178.427 176.600 -0.380 0.000 1.007 230 E CA 0.891 56.986 56.400 -0.509 0.000 0.845 230 E CB -0.212 29.342 29.700 -0.243 0.000 0.766 230 E HN 0.635 nan 8.360 nan 0.000 0.507 231 Q N 0.316 119.933 119.800 -0.305 0.000 2.297 231 Q HA -0.167 4.182 4.340 0.015 0.000 0.208 231 Q C 1.512 177.394 176.000 -0.196 0.000 0.981 231 Q CA 1.008 56.697 55.803 -0.189 0.000 0.876 231 Q CB -0.004 28.671 28.738 -0.106 0.000 0.921 231 Q HN 0.131 nan 8.270 nan 0.000 0.446 232 K N -0.631 119.587 120.400 -0.305 0.000 2.486 232 K HA 0.034 4.363 4.320 0.015 0.000 0.194 232 K C 0.834 177.291 176.600 -0.238 0.000 1.033 232 K CA 0.465 56.605 56.287 -0.243 0.000 1.004 232 K CB 0.310 32.649 32.500 -0.267 0.000 0.798 232 K HN 0.316 nan 8.250 nan 0.000 0.495 233 G N 2.124 110.756 108.800 -0.280 0.000 2.221 233 G HA2 -0.277 3.692 3.960 0.015 0.000 0.265 233 G HA3 -0.277 3.692 3.960 0.015 0.000 0.265 233 G C 0.539 175.330 174.900 -0.181 0.000 1.041 233 G CA 0.837 45.819 45.100 -0.196 0.000 0.807 233 G HN 0.420 nan 8.290 nan 0.000 0.502 234 T N -3.326 111.065 114.554 -0.270 0.000 3.134 234 T HA 0.557 4.917 4.350 0.015 0.000 0.260 234 T C 0.398 175.032 174.700 -0.110 0.000 1.027 234 T CA 0.262 62.261 62.100 -0.169 0.000 0.913 234 T CB 1.050 69.830 68.868 -0.147 0.000 1.046 234 T HN 0.600 nan 8.240 nan 0.000 0.553 235 V N 2.306 122.141 119.914 -0.133 0.000 2.417 235 V HA 0.438 4.567 4.120 0.015 0.000 0.291 235 V C 0.468 176.555 176.094 -0.012 0.000 1.024 235 V CA -0.624 61.659 62.300 -0.028 0.000 0.861 235 V CB 1.551 33.368 31.823 -0.010 0.000 0.985 235 V HN 0.453 nan 8.190 nan 0.000 0.436 239 K N 0.255 120.647 120.400 -0.013 0.000 2.183 239 K HA 0.488 4.817 4.320 0.015 0.000 0.274 239 K C -0.568 176.021 176.600 -0.018 0.000 1.009 239 K CA -0.539 55.740 56.287 -0.013 0.000 0.888 239 K CB 2.199 34.694 32.500 -0.008 0.000 1.078 239 K HN 0.332 nan 8.250 nan 0.000 0.459 240 I N 2.946 123.503 120.570 -0.021 0.000 2.337 240 I HA 0.121 4.300 4.170 0.015 0.000 0.285 240 I C 1.065 177.171 176.117 -0.020 0.000 1.041 240 I CA 0.194 61.479 61.300 -0.026 0.000 1.199 240 I CB 0.737 38.715 38.000 -0.038 0.000 1.370 240 I HN 0.964 nan 8.210 nan 0.000 0.470 241 G N 6.041 114.834 108.800 -0.012 0.000 2.591 241 G HA2 -0.364 3.605 3.960 0.015 0.000 0.298 241 G HA3 -0.364 3.605 3.960 0.015 0.000 0.298 241 G C 0.738 175.640 174.900 0.003 0.000 1.195 241 G CA 0.465 45.565 45.100 -0.001 0.000 0.989 241 G HN 0.566 nan 8.290 nan 0.000 0.551 242 N N 2.068 120.773 118.700 0.008 0.000 2.467 242 N HA 0.404 5.154 4.740 0.015 0.000 0.184 242 N C 0.892 176.404 175.510 0.002 0.000 1.106 242 N CA 1.093 54.148 53.050 0.009 0.000 0.892 242 N CB 0.037 38.534 38.487 0.017 0.000 0.969 242 N HN 0.982 nan 8.380 nan 0.000 0.454 243 A N 0.808 123.626 122.820 -0.005 0.000 2.320 243 A HA 0.309 4.638 4.320 0.015 0.000 0.287 243 A C 0.024 177.603 177.584 -0.010 0.000 1.181 243 A CA -0.503 51.529 52.037 -0.008 0.000 0.831 243 A CB 0.391 19.382 19.000 -0.016 0.000 1.102 243 A HN 0.046 nan 8.150 nan 0.000 0.513 244 K N 1.711 122.107 120.400 -0.007 0.000 2.378 244 K HA 0.320 4.649 4.320 0.015 0.000 0.288 244 K C -0.718 175.874 176.600 -0.013 0.000 1.057 244 K CA 0.012 56.295 56.287 -0.006 0.000 0.971 244 K CB 0.277 32.777 32.500 0.000 0.000 0.975 244 K HN 0.687 nan 8.250 nan 0.000 0.475 245 C N 2.488 121.779 119.300 -0.016 0.000 2.595 245 C HA 0.583 5.052 4.460 0.015 0.000 0.338 245 C C -0.123 174.855 174.990 -0.020 0.000 1.219 245 C CA -1.024 57.980 59.018 -0.024 0.000 1.811 245 C CB 1.241 28.965 27.740 -0.027 0.000 2.313 245 C HN 0.810 nan 8.230 nan 0.000 0.499 246 R N 0.709 121.192 120.500 -0.027 0.000 2.548 246 R HA 0.717 5.067 4.340 0.015 0.000 0.280 246 R C -1.507 174.793 176.300 0.001 0.000 1.061 246 R CA -0.513 55.578 56.100 -0.016 0.000 0.915 246 R CB 1.722 31.995 30.300 -0.044 0.000 1.210 246 R HN 0.502 nan 8.270 nan 0.000 0.442 250 Q N 2.294 121.957 119.800 -0.228 0.000 2.096 250 Q HA -0.138 4.211 4.340 0.015 0.000 0.204 250 Q C 1.290 177.179 176.000 -0.186 0.000 0.982 250 Q CA 1.770 57.484 55.803 -0.148 0.000 0.850 250 Q CB 0.204 28.881 28.738 -0.101 0.000 0.901 250 Q HN 0.466 nan 8.270 nan 0.000 0.422 251 R N 0.483 120.778 120.500 -0.343 0.000 2.105 251 R HA -0.158 4.192 4.340 0.015 0.000 0.239 251 R C 2.045 178.245 176.300 -0.165 0.000 1.135 251 R CA 1.386 57.218 56.100 -0.446 0.000 0.967 251 R CB -0.238 29.674 30.300 -0.645 0.000 0.861 251 R HN 0.374 nan 8.270 nan 0.000 0.442 252 D N 0.832 121.155 120.400 -0.128 0.000 2.088 252 D HA -0.174 4.475 4.640 0.015 0.000 0.191 252 D C 1.761 177.963 176.300 -0.162 0.000 0.992 252 D CA 1.173 55.166 54.000 -0.012 0.000 0.831 252 D CB -0.047 40.829 40.800 0.128 0.000 0.973 252 D HN 0.028 nan 8.370 nan 0.000 0.447 253 I N 0.514 120.842 120.570 -0.404 0.000 2.315 253 I HA -0.181 3.998 4.170 0.015 0.000 0.248 253 I C 2.253 178.192 176.117 -0.297 0.000 1.117 253 I CA 0.858 61.705 61.300 -0.754 0.000 1.404 253 I CB -0.336 37.278 38.000 -0.644 0.000 1.071 253 I HN -0.120 nan 8.210 nan 0.000 0.419 254 V N 0.701 120.551 119.914 -0.107 0.000 2.427 254 V HA -0.230 3.899 4.120 0.015 0.000 0.248 254 V C 2.167 178.315 176.094 0.090 0.000 1.051 254 V CA 1.981 64.297 62.300 0.028 0.000 1.048 254 V CB -0.860 31.058 31.823 0.159 0.000 0.666 254 V HN 0.352 nan 8.190 nan 0.000 0.456 255 D N -0.476 119.995 120.400 0.118 0.000 2.117 255 D HA -0.155 4.494 4.640 0.015 0.000 0.198 255 D C 1.873 178.240 176.300 0.112 0.000 0.982 255 D CA 1.182 55.261 54.000 0.132 0.000 0.828 255 D CB -0.318 40.567 40.800 0.142 0.000 0.967 255 D HN 0.413 nan 8.370 nan 0.000 0.464 256 F N 1.574 121.497 119.950 -0.045 0.000 2.095 256 F HA -0.107 4.429 4.527 0.015 0.000 0.298 256 F C 2.307 178.116 175.800 0.016 0.000 1.104 256 F CA 2.048 60.040 58.000 -0.014 0.000 1.232 256 F CB -0.513 38.425 39.000 -0.103 0.000 0.987 256 F HN -0.009 nan 8.300 nan 0.000 0.475 257 G N -0.964 107.912 108.800 0.127 0.000 2.446 257 G HA2 -0.281 3.689 3.960 0.015 0.000 0.217 257 G HA3 -0.281 3.689 3.960 0.015 0.000 0.217 257 G C 1.622 176.663 174.900 0.236 0.000 1.168 257 G CA 1.482 46.639 45.100 0.096 0.000 0.771 257 G HN 0.396 nan 8.290 nan 0.000 0.551 258 T N 0.760 115.429 114.554 0.193 0.000 2.665 258 T HA -0.110 4.249 4.350 0.015 0.000 0.268 258 T C 2.206 176.990 174.700 0.141 0.000 1.035 258 T CA 1.444 63.661 62.100 0.194 0.000 1.151 258 T CB -0.160 68.769 68.868 0.101 0.000 0.862 258 T HN 0.164 nan 8.240 nan 0.000 0.438 259 E N -0.170 120.045 120.200 0.026 0.000 2.051 259 E HA -0.099 4.260 4.350 0.015 0.000 0.192 259 E C 1.818 178.359 176.600 -0.098 0.000 0.991 259 E CA 0.858 57.218 56.400 -0.066 0.000 0.799 259 E CB -0.396 29.212 29.700 -0.153 0.000 0.748 259 E HN 0.651 nan 8.360 nan 0.000 0.449 260 W N 0.548 121.628 121.300 -0.367 0.000 2.315 260 W HA -0.267 4.402 4.660 0.017 0.000 0.323 260 W C 2.116 178.518 176.519 -0.195 0.000 1.233 260 W CA 1.943 59.069 57.345 -0.367 0.000 1.267 260 W CB -0.718 28.478 29.460 -0.440 0.000 1.160 260 W HN 0.020 nan 8.180 nan 0.000 0.474 261 F N 0.391 120.492 119.950 0.252 0.000 2.202 261 F HA -0.190 4.346 4.527 0.015 0.000 0.301 261 F C 2.510 178.279 175.800 -0.052 0.000 1.082 261 F CA 2.049 60.139 58.000 0.151 0.000 1.313 261 F CB -0.927 38.200 39.000 0.211 0.000 1.024 261 F HN -0.143 nan 8.300 nan 0.000 0.495 262 R N -0.055 120.511 120.500 0.111 0.000 2.057 262 R HA -0.129 4.220 4.340 0.015 0.000 0.229 262 R C 2.216 178.462 176.300 -0.089 0.000 1.136 262 R CA 1.158 57.264 56.100 0.010 0.000 0.952 262 R CB -0.471 29.831 30.300 0.003 0.000 0.848 262 R HN 0.129 nan 8.270 nan 0.000 0.430 263 K N 1.100 121.397 120.400 -0.172 0.000 2.242 263 K HA -0.199 4.130 4.320 0.015 0.000 0.206 263 K C 0.450 176.900 176.600 -0.251 0.000 1.045 263 K CA 1.386 57.534 56.287 -0.232 0.000 0.930 263 K CB 0.027 32.325 32.500 -0.337 0.000 0.726 263 K HN -0.106 nan 8.250 nan 0.000 0.462 264 K N 0.000 120.223 120.400 -0.296 0.000 2.780 264 K HA 0.000 4.329 4.320 0.015 0.000 0.191 264 K CA 0.000 56.148 56.287 -0.232 0.000 0.838 264 K CB 0.000 32.361 32.500 -0.232 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543