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 2b76_1_N DATA FIRST_RESID 1 DATA SEQUENCE AEMKNLKIEV VRYNPEVDTA PHSAFYEVPY DATTSLLDAL GYIKDNLAPD DATA SEQUENCE LSYRWSCRMA ICGSCGMMVN NVPKLACKTF LRDYTDGMKV EALANFPIER DATA SEQUENCE DLVVDMTHFI ESLEAIKPYI IGNSRTADQG TNIQTPAQMA KYHQFSGCIN DATA SEQUENCE CGLCYAACPQ FGLNPEFIGP AAITLAHRYN EDSRDHGKKE RMAQLNSQNG DATA SEQUENCE VWSCTFVGYC SEVCPKHVDP AAAIQQGKVE SSKDFLIATL KPR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.551 177.584 -0.055 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 2 E N 0.528 120.698 120.200 -0.050 0.000 1.484 2 E HA -0.187 4.162 4.350 -0.001 0.000 0.248 2 E C -0.475 176.075 176.600 -0.084 0.000 1.281 2 E CA 1.119 57.485 56.400 -0.057 0.000 0.833 2 E CB -0.743 28.929 29.700 -0.047 0.000 0.898 2 E HN 0.562 nan 8.360 nan 0.000 0.297 3 M N 1.895 121.433 119.600 -0.103 0.000 2.644 3 M HA 0.382 4.861 4.480 -0.001 0.000 0.304 3 M C -0.327 175.858 176.300 -0.193 0.000 1.215 3 M CA -0.903 54.300 55.300 -0.160 0.000 0.871 3 M CB 1.796 34.297 32.600 -0.165 0.000 1.740 3 M HN 0.067 nan 8.290 nan 0.000 0.464 4 K N 1.612 121.804 120.400 -0.346 0.000 2.156 4 K HA 0.479 4.798 4.320 -0.001 0.000 0.254 4 K C -1.561 174.782 176.600 -0.429 0.000 0.950 4 K CA -0.232 55.826 56.287 -0.383 0.000 0.849 4 K CB 1.079 33.299 32.500 -0.466 0.000 1.100 4 K HN 0.671 nan 8.250 nan 0.000 0.434 5 N N 4.319 123.011 118.700 -0.013 0.000 2.577 5 N HA 0.256 4.995 4.740 -0.001 0.000 0.275 5 N C -0.940 174.775 175.510 0.342 0.000 1.091 5 N CA -0.703 52.489 53.050 0.237 0.000 0.843 5 N CB 0.984 39.548 38.487 0.128 0.000 1.295 5 N HN 0.449 nan 8.380 nan 0.000 0.530 6 L N -0.530 120.992 121.223 0.497 0.000 2.467 6 L HA 0.305 4.644 4.340 -0.001 0.000 0.270 6 L C 0.359 177.307 176.870 0.129 0.000 1.205 6 L CA -0.294 54.669 54.840 0.205 0.000 0.828 6 L CB 0.713 42.741 42.059 -0.052 0.000 1.101 6 L HN 0.380 nan 8.230 nan 0.000 0.479 7 K N 3.756 124.215 120.400 0.098 0.000 2.228 7 K HA 0.252 4.571 4.320 -0.001 0.000 0.284 7 K C -0.111 176.552 176.600 0.104 0.000 1.088 7 K CA -0.560 55.788 56.287 0.101 0.000 0.941 7 K CB 0.123 32.670 32.500 0.077 0.000 1.158 7 K HN 0.496 nan 8.250 nan 0.000 0.438 8 I N 2.155 122.798 120.570 0.122 0.000 3.418 8 I HA 0.188 4.357 4.170 -0.001 0.000 0.279 8 I C 0.109 176.324 176.117 0.163 0.000 1.143 8 I CA 0.019 61.375 61.300 0.093 0.000 0.983 8 I CB 0.916 38.947 38.000 0.052 0.000 1.558 8 I HN 0.673 nan 8.210 nan 0.000 0.766 9 E N 0.748 121.017 120.200 0.114 0.000 2.716 9 E HA 0.311 4.660 4.350 -0.001 0.000 0.379 9 E C -1.996 174.626 176.600 0.037 0.000 0.969 9 E CA -0.104 56.374 56.400 0.131 0.000 0.735 9 E CB 1.063 30.821 29.700 0.096 0.000 1.498 9 E HN 0.242 nan 8.360 nan 0.000 0.395 10 V N 3.874 123.805 119.914 0.029 0.000 2.417 10 V HA 0.352 4.471 4.120 -0.001 0.000 0.291 10 V C 0.498 176.558 176.094 -0.057 0.000 1.024 10 V CA -0.922 61.342 62.300 -0.059 0.000 0.861 10 V CB 1.605 33.339 31.823 -0.149 0.000 0.985 10 V HN 0.474 nan 8.190 nan 0.000 0.436 11 V N 5.825 125.695 119.914 -0.074 0.000 2.814 11 V HA 0.070 4.189 4.120 -0.001 0.000 0.307 11 V C 0.654 176.691 176.094 -0.096 0.000 1.089 11 V CA 0.416 62.657 62.300 -0.099 0.000 1.212 11 V CB -0.020 31.762 31.823 -0.069 0.000 0.912 11 V HN 0.816 nan 8.190 nan 0.000 0.497 12 R N 2.276 122.667 120.500 -0.182 0.000 2.778 12 R HA 0.659 4.998 4.340 -0.001 0.000 0.277 12 R C -1.585 174.762 176.300 0.079 0.000 0.977 12 R CA -0.748 55.291 56.100 -0.101 0.000 0.950 12 R CB 2.015 32.188 30.300 -0.212 0.000 1.165 12 R HN 0.685 nan 8.270 nan 0.000 0.474 13 Y N 1.160 121.465 120.300 0.009 0.000 2.390 13 Y HA 0.330 4.879 4.550 -0.002 0.000 0.324 13 Y C -1.875 174.067 175.900 0.069 0.000 1.151 13 Y CA -1.165 56.969 58.100 0.058 0.000 1.053 13 Y CB 1.541 40.023 38.460 0.037 0.000 1.277 13 Y HN 0.590 nan 8.280 nan 0.000 0.432 14 N N 8.565 126.966 118.700 -0.497 0.000 2.443 14 N HA 0.521 5.260 4.740 -0.001 0.000 0.269 14 N C -2.699 172.414 175.510 -0.661 0.000 0.985 14 N CA -1.735 51.053 53.050 -0.437 0.000 0.921 14 N CB 2.327 40.717 38.487 -0.161 0.000 1.195 14 N HN 0.301 nan 8.380 nan 0.000 0.492 15 P HA 0.118 nan 4.420 nan 0.000 0.335 15 P C 0.164 177.361 177.300 -0.172 0.000 1.379 15 P CA -0.118 62.779 63.100 -0.339 0.000 0.794 15 P CB 0.599 32.204 31.700 -0.158 0.000 1.849 16 E N -2.764 117.387 120.200 -0.082 0.000 3.302 16 E HA -0.242 4.107 4.350 -0.001 0.000 0.430 16 E C -0.365 176.213 176.600 -0.037 0.000 1.543 16 E CA 1.567 57.939 56.400 -0.046 0.000 1.197 16 E CB -1.716 27.956 29.700 -0.048 0.000 1.429 16 E HN 0.118 nan 8.360 nan 0.000 0.455 17 V N 1.987 121.875 119.914 -0.042 0.000 2.313 17 V HA 0.362 4.482 4.120 -0.001 0.000 0.262 17 V C -1.037 175.036 176.094 -0.035 0.000 1.011 17 V CA 0.077 62.361 62.300 -0.027 0.000 0.858 17 V CB 0.845 32.657 31.823 -0.018 0.000 1.104 17 V HN 0.484 nan 8.190 nan 0.000 0.456 18 D N 1.940 122.317 120.400 -0.038 0.000 2.323 18 D HA 0.299 4.938 4.640 -0.001 0.000 0.242 18 D C 1.273 177.598 176.300 0.041 0.000 1.347 18 D CA 0.478 54.461 54.000 -0.028 0.000 0.988 18 D CB 1.622 42.371 40.800 -0.086 0.000 1.314 18 D HN 0.415 nan 8.370 nan 0.000 0.564 19 T N 1.335 115.917 114.554 0.047 0.000 2.082 19 T HA -0.204 4.145 4.350 -0.001 0.000 0.180 19 T C 0.987 175.778 174.700 0.152 0.000 1.782 19 T CA 1.259 63.405 62.100 0.077 0.000 1.083 19 T CB -0.666 68.230 68.868 0.047 0.000 0.848 19 T HN 0.721 nan 8.240 nan 0.000 0.395 20 A N 1.837 124.755 122.820 0.162 0.000 2.454 20 A HA 0.690 5.009 4.320 -0.001 0.000 0.302 20 A C -2.820 174.927 177.584 0.271 0.000 1.079 20 A CA -2.060 50.100 52.037 0.204 0.000 0.731 20 A CB 1.271 20.332 19.000 0.102 0.000 1.299 20 A HN 0.607 nan 8.150 nan 0.000 0.413 21 P HA 0.051 nan 4.420 nan 0.000 0.260 21 P C -0.388 177.019 177.300 0.179 0.000 1.207 21 P CA 0.720 63.985 63.100 0.276 0.000 0.780 21 P CB 0.076 31.785 31.700 0.015 0.000 0.789 22 H N 2.109 121.223 119.070 0.073 0.000 3.109 22 H HA 0.630 5.185 4.556 -0.002 0.000 0.190 22 H C -0.114 175.213 175.328 -0.001 0.000 1.535 22 H CA -0.598 55.461 56.048 0.019 0.000 1.670 22 H CB 0.059 29.823 29.762 0.003 0.000 1.373 22 H HN 0.458 nan 8.280 nan 0.000 0.920 23 S N -0.885 114.694 115.700 -0.202 0.000 2.570 23 S HA 0.785 5.254 4.470 -0.001 0.000 0.270 23 S C -1.172 173.275 174.600 -0.255 0.000 1.149 23 S CA -0.396 57.650 58.200 -0.256 0.000 0.837 23 S CB 2.023 65.140 63.200 -0.137 0.000 1.124 23 S HN 1.191 nan 8.310 nan 0.000 0.465 24 A N 0.909 123.566 122.820 -0.271 0.000 2.606 24 A HA 0.836 5.155 4.320 -0.001 0.000 0.293 24 A C -1.449 175.945 177.584 -0.316 0.000 1.082 24 A CA -0.957 50.813 52.037 -0.446 0.000 0.685 24 A CB 0.794 19.655 19.000 -0.232 0.000 1.284 24 A HN 1.225 nan 8.150 nan 0.000 0.408 25 F N -0.701 119.149 119.950 -0.167 0.000 2.470 25 F HA 0.929 5.455 4.527 -0.001 0.000 0.329 25 F C -0.483 175.094 175.800 -0.372 0.000 1.072 25 F CA -1.584 56.349 58.000 -0.111 0.000 0.989 25 F CB 0.123 39.087 39.000 -0.061 0.000 1.193 25 F HN 0.548 nan 8.300 nan 0.000 0.481 26 Y N -0.883 119.554 120.300 0.228 0.000 3.071 26 Y HA 0.675 5.224 4.550 -0.001 0.000 0.301 26 Y C -0.918 175.038 175.900 0.093 0.000 1.657 26 Y CA -1.256 56.923 58.100 0.132 0.000 1.078 26 Y CB 1.146 39.653 38.460 0.078 0.000 1.465 26 Y HN 0.521 nan 8.280 nan 0.000 0.496 27 E N 0.067 120.442 120.200 0.291 0.000 2.347 27 E HA 0.682 5.031 4.350 -0.001 0.000 0.285 27 E C -2.020 174.693 176.600 0.188 0.000 0.925 27 E CA -0.454 56.060 56.400 0.190 0.000 0.779 27 E CB 2.582 32.364 29.700 0.137 0.000 1.233 27 E HN 0.344 nan 8.360 nan 0.000 0.414 28 V N 2.545 122.564 119.914 0.175 0.000 2.971 28 V HA 0.559 4.678 4.120 -0.001 0.000 0.309 28 V C -2.529 173.661 176.094 0.160 0.000 1.130 28 V CA -2.379 60.019 62.300 0.164 0.000 0.964 28 V CB 2.076 33.966 31.823 0.112 0.000 1.029 28 V HN 0.556 nan 8.190 nan 0.000 0.427 29 P HA 0.254 nan 4.420 nan 0.000 0.275 29 P C -1.433 175.907 177.300 0.066 0.000 1.276 29 P CA 0.181 63.266 63.100 -0.026 0.000 0.782 29 P CB -0.329 31.252 31.700 -0.200 0.000 0.851 30 Y N 1.492 121.782 120.300 -0.017 0.000 2.328 30 Y HA 0.619 5.168 4.550 -0.002 0.000 0.336 30 Y C 0.096 176.001 175.900 0.008 0.000 0.960 30 Y CA -1.047 57.056 58.100 0.005 0.000 1.134 30 Y CB 1.065 39.541 38.460 0.028 0.000 1.166 30 Y HN 0.200 nan 8.280 nan 0.000 0.464 31 D N 3.696 124.195 120.400 0.166 0.000 2.929 31 D HA 0.605 5.244 4.640 -0.001 0.000 0.246 31 D C 0.961 177.357 176.300 0.159 0.000 1.237 31 D CA 0.790 54.848 54.000 0.096 0.000 1.171 31 D CB 0.617 41.445 40.800 0.047 0.000 0.933 31 D HN 0.627 nan 8.370 nan 0.000 0.216 32 A N -1.654 121.240 122.820 0.123 0.000 2.644 32 A HA 0.195 4.514 4.320 -0.001 0.000 0.193 32 A C 1.108 178.767 177.584 0.125 0.000 1.464 32 A CA 0.753 52.853 52.037 0.105 0.000 1.095 32 A CB -0.067 18.953 19.000 0.034 0.000 1.405 32 A HN 0.422 nan 8.150 nan 0.000 0.558 33 T N -2.846 111.801 114.554 0.154 0.000 3.044 33 T HA 0.206 4.555 4.350 -0.001 0.000 0.260 33 T C 0.752 175.599 174.700 0.246 0.000 1.019 33 T CA 0.770 62.996 62.100 0.211 0.000 0.921 33 T CB -0.193 68.743 68.868 0.113 0.000 1.053 33 T HN 0.265 nan 8.240 nan 0.000 0.533 34 T N 2.555 117.232 114.554 0.204 0.000 2.750 34 T HA 0.393 4.743 4.350 -0.001 0.000 0.286 34 T C 0.361 175.114 174.700 0.088 0.000 0.911 34 T CA -0.195 61.981 62.100 0.127 0.000 1.130 34 T CB -0.149 68.794 68.868 0.126 0.000 0.873 34 T HN 0.334 nan 8.240 nan 0.000 0.536 35 S N 4.077 119.760 115.700 -0.027 0.000 2.481 35 S HA 0.403 4.872 4.470 -0.001 0.000 0.267 35 S C 1.219 175.728 174.600 -0.152 0.000 1.174 35 S CA -0.861 57.225 58.200 -0.189 0.000 1.027 35 S CB 0.239 63.298 63.200 -0.235 0.000 1.117 35 S HN 0.562 nan 8.310 nan 0.000 0.495 36 L N 1.190 122.301 121.223 -0.186 0.000 2.116 36 L HA 0.199 4.538 4.340 -0.001 0.000 0.200 36 L C 2.280 179.027 176.870 -0.205 0.000 1.084 36 L CA 1.212 55.940 54.840 -0.187 0.000 0.766 36 L CB -1.167 40.782 42.059 -0.184 0.000 0.930 36 L HN 0.691 nan 8.230 nan 0.000 0.453 37 L N -2.593 118.533 121.223 -0.161 0.000 2.189 37 L HA -0.216 4.123 4.340 -0.001 0.000 0.214 37 L C 1.675 178.369 176.870 -0.293 0.000 1.097 37 L CA 1.841 56.575 54.840 -0.177 0.000 0.764 37 L CB -0.994 41.010 42.059 -0.091 0.000 0.900 37 L HN 0.214 nan 8.230 nan 0.000 0.436 38 D N 1.080 121.357 120.400 -0.205 0.000 2.091 38 D HA -0.009 4.630 4.640 -0.001 0.000 0.199 38 D C 2.469 178.693 176.300 -0.127 0.000 0.980 38 D CA 1.623 55.528 54.000 -0.157 0.000 0.831 38 D CB -0.127 40.627 40.800 -0.076 0.000 0.987 38 D HN 0.449 nan 8.370 nan 0.000 0.460 39 A N 0.909 123.655 122.820 -0.124 0.000 1.848 39 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 39 A C 2.260 179.754 177.584 -0.151 0.000 1.220 39 A CA 1.660 53.636 52.037 -0.101 0.000 0.645 39 A CB -1.258 17.666 19.000 -0.126 0.000 0.842 39 A HN 0.251 nan 8.150 nan 0.000 0.451 40 L N -0.391 120.653 121.223 -0.297 0.000 2.137 40 L HA -0.230 4.109 4.340 -0.001 0.000 0.213 40 L C 2.782 179.469 176.870 -0.305 0.000 1.085 40 L CA 1.160 55.738 54.840 -0.436 0.000 0.760 40 L CB -1.046 40.484 42.059 -0.881 0.000 0.893 40 L HN 0.578 nan 8.230 nan 0.000 0.434 41 G N -1.113 107.557 108.800 -0.217 0.000 2.476 41 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.218 41 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.218 41 G C 0.859 175.735 174.900 -0.039 0.000 1.164 41 G CA 0.553 45.594 45.100 -0.098 0.000 0.768 41 G HN 0.405 nan 8.290 nan 0.000 0.560 42 Y N 0.139 120.387 120.300 -0.086 0.000 2.928 42 Y HA 0.588 5.137 4.550 -0.001 0.000 0.390 42 Y C 1.180 177.060 175.900 -0.033 0.000 1.101 42 Y CA -0.380 57.697 58.100 -0.038 0.000 1.777 42 Y CB 0.178 38.624 38.460 -0.023 0.000 1.720 42 Y HN 0.099 nan 8.280 nan 0.000 0.484 43 I N -0.515 120.018 120.570 -0.061 0.000 4.770 43 I HA -0.047 4.122 4.170 -0.001 0.000 0.327 43 I C 1.684 177.763 176.117 -0.063 0.000 1.271 43 I CA 0.261 61.526 61.300 -0.059 0.000 1.320 43 I CB 0.458 38.327 38.000 -0.218 0.000 1.319 43 I HN 0.232 nan 8.210 nan 0.000 0.462 44 K N -0.241 120.101 120.400 -0.095 0.000 2.172 44 K HA 0.085 4.404 4.320 -0.001 0.000 0.203 44 K C 0.898 177.455 176.600 -0.072 0.000 1.040 44 K CA 0.663 56.924 56.287 -0.044 0.000 0.974 44 K CB -0.320 32.177 32.500 -0.005 0.000 0.857 44 K HN -0.059 nan 8.250 nan 0.000 0.464 45 D N 0.504 120.806 120.400 -0.165 0.000 2.411 45 D HA -0.095 4.544 4.640 -0.001 0.000 0.226 45 D C 0.459 176.628 176.300 -0.219 0.000 0.988 45 D CA 0.852 54.729 54.000 -0.205 0.000 0.938 45 D CB 0.005 40.613 40.800 -0.319 0.000 0.883 45 D HN 0.322 nan 8.370 nan 0.000 0.525 46 N N -1.273 117.327 118.700 -0.166 0.000 3.327 46 N HA 0.099 4.838 4.740 -0.001 0.000 0.196 46 N C 0.941 176.468 175.510 0.028 0.000 1.296 46 N CA -0.426 52.585 53.050 -0.065 0.000 1.122 46 N CB -0.144 38.323 38.487 -0.033 0.000 1.279 46 N HN -0.139 nan 8.380 nan 0.000 0.559 47 L N 1.008 122.284 121.223 0.088 0.000 1.925 47 L HA 0.335 4.674 4.340 -0.001 0.000 0.215 47 L C 0.008 176.966 176.870 0.146 0.000 1.082 47 L CA 1.587 56.508 54.840 0.136 0.000 0.764 47 L CB -0.713 41.484 42.059 0.230 0.000 0.887 47 L HN 0.316 nan 8.230 nan 0.000 0.432 48 A N -2.040 120.929 122.820 0.247 0.000 2.355 48 A HA 0.637 4.956 4.320 -0.001 0.000 0.317 48 A C -2.192 175.479 177.584 0.144 0.000 1.094 48 A CA -1.051 51.123 52.037 0.230 0.000 0.764 48 A CB 0.978 20.216 19.000 0.397 0.000 1.230 48 A HN 0.263 nan 8.150 nan 0.000 0.448 49 P HA 0.038 nan 4.420 nan 0.000 0.224 49 P C -0.095 177.243 177.300 0.064 0.000 1.159 49 P CA 0.464 63.599 63.100 0.059 0.000 0.824 49 P CB 0.004 31.731 31.700 0.045 0.000 0.833 50 D N 2.645 123.090 120.400 0.076 0.000 2.598 50 D HA 0.149 4.788 4.640 -0.001 0.000 0.231 50 D C -0.084 176.258 176.300 0.070 0.000 1.127 50 D CA 0.084 54.126 54.000 0.071 0.000 1.126 50 D CB -0.633 40.209 40.800 0.071 0.000 1.124 50 D HN 0.097 nan 8.370 nan 0.000 0.485 51 L N -1.895 119.371 121.223 0.071 0.000 2.591 51 L HA 0.654 4.994 4.340 -0.001 0.000 0.257 51 L C -1.179 175.793 176.870 0.169 0.000 0.935 51 L CA -0.711 54.172 54.840 0.071 0.000 0.873 51 L CB 1.652 43.697 42.059 -0.022 0.000 1.397 51 L HN -0.076 nan 8.230 nan 0.000 0.414 52 S N 0.730 116.558 115.700 0.212 0.000 2.751 52 S HA 1.007 5.476 4.470 -0.001 0.000 0.310 52 S C -1.115 173.816 174.600 0.551 0.000 1.128 52 S CA 0.118 58.521 58.200 0.338 0.000 0.931 52 S CB 1.749 65.041 63.200 0.153 0.000 1.177 52 S HN 1.131 nan 8.310 nan 0.000 0.530 53 Y N -1.332 119.042 120.300 0.123 0.000 2.376 53 Y HA 0.665 5.214 4.550 -0.001 0.000 0.282 53 Y C -1.305 174.697 175.900 0.170 0.000 1.634 53 Y CA -1.310 56.873 58.100 0.138 0.000 1.066 53 Y CB 0.280 38.822 38.460 0.137 0.000 4.038 53 Y HN 0.605 nan 8.280 nan 0.000 0.242 54 R N 0.170 120.841 120.500 0.285 0.000 2.629 54 R HA 0.524 4.863 4.340 -0.001 0.000 0.266 54 R C -2.486 174.028 176.300 0.357 0.000 1.051 54 R CA -0.477 55.674 56.100 0.085 0.000 0.895 54 R CB 2.720 33.034 30.300 0.024 0.000 1.246 54 R HN 0.899 nan 8.270 nan 0.000 0.459 55 W N 0.141 121.374 121.300 -0.111 0.000 4.357 55 W HA 0.215 4.874 4.660 -0.001 0.000 0.273 55 W C -1.216 175.267 176.519 -0.059 0.000 1.282 55 W CA -0.893 56.416 57.345 -0.059 0.000 1.334 55 W CB -0.032 29.407 29.460 -0.035 0.000 1.166 55 W HN 0.600 nan 8.180 nan 0.000 0.494 56 S N 0.697 116.444 115.700 0.079 0.000 2.598 56 S HA 0.448 4.917 4.470 -0.001 0.000 0.209 56 S C 0.122 174.750 174.600 0.048 0.000 1.029 56 S CA 0.267 58.467 58.200 0.001 0.000 1.172 56 S CB -0.304 62.852 63.200 -0.074 0.000 1.427 56 S HN 1.560 nan 8.310 nan 0.000 0.418 57 C N 0.045 119.407 119.300 0.103 0.000 5.837 57 C HA 0.376 4.835 4.460 -0.001 0.000 0.320 57 C C 0.897 175.945 174.990 0.097 0.000 0.742 57 C CA 0.551 59.617 59.018 0.080 0.000 2.376 57 C CB -0.810 26.963 27.740 0.055 0.000 2.046 57 C HN 0.689 nan 8.230 nan 0.000 0.350 58 R N 0.701 121.274 120.500 0.120 0.000 4.016 58 R HA -0.234 4.105 4.340 -0.001 0.000 0.385 58 R C 0.188 176.524 176.300 0.060 0.000 1.158 58 R CA 2.088 58.245 56.100 0.095 0.000 1.117 58 R CB -2.365 27.996 30.300 0.102 0.000 1.635 58 R HN 0.948 nan 8.270 nan 0.000 0.560 59 M N -4.023 115.612 119.600 0.058 0.000 3.404 59 M HA 0.683 5.162 4.480 -0.001 0.000 0.398 59 M C -0.056 176.272 176.300 0.045 0.000 1.599 59 M CA -0.440 54.893 55.300 0.054 0.000 0.696 59 M CB 1.236 33.872 32.600 0.059 0.000 1.427 59 M HN 0.311 nan 8.290 nan 0.000 0.502 60 A N 0.444 123.284 122.820 0.032 0.000 1.867 60 A HA 0.009 4.328 4.320 -0.001 0.000 0.248 60 A C 0.457 178.058 177.584 0.028 0.000 1.313 60 A CA 1.407 53.459 52.037 0.025 0.000 0.732 60 A CB -1.323 17.692 19.000 0.026 0.000 1.196 60 A HN 1.420 nan 8.150 nan 0.000 0.275 61 I N 0.446 121.033 120.570 0.027 0.000 5.457 61 I HA -0.039 4.130 4.170 -0.001 0.000 0.343 61 I C 1.616 177.748 176.117 0.024 0.000 1.073 61 I CA 1.177 62.492 61.300 0.025 0.000 1.649 61 I CB -0.235 37.780 38.000 0.026 0.000 2.101 61 I HN 1.190 nan 8.210 nan 0.000 0.707 62 C N 2.425 121.741 119.300 0.026 0.000 2.511 62 C HA 0.582 5.042 4.460 -0.001 0.000 0.277 62 C C 1.533 176.535 174.990 0.020 0.000 1.451 62 C CA 0.069 59.100 59.018 0.021 0.000 1.735 62 C CB -2.072 25.680 27.740 0.019 0.000 1.704 62 C HN 1.291 nan 8.230 nan 0.000 0.571 63 G N 1.026 109.838 108.800 0.020 0.000 2.381 63 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.281 63 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.281 63 G C 0.238 175.143 174.900 0.008 0.000 0.984 63 G CA 0.662 45.770 45.100 0.013 0.000 1.339 63 G HN 1.221 nan 8.290 nan 0.000 0.485 64 S N -0.328 115.378 115.700 0.009 0.000 4.640 64 S HA 0.036 4.506 4.470 -0.001 0.000 0.157 64 S C 2.827 177.441 174.600 0.023 0.000 0.963 64 S CA 1.470 59.678 58.200 0.014 0.000 1.235 64 S CB -0.567 62.652 63.200 0.032 0.000 1.848 64 S HN 1.948 nan 8.310 nan 0.000 0.751 65 C N 3.783 123.123 119.300 0.067 0.000 2.395 65 C HA 0.132 4.591 4.460 -0.001 0.000 0.296 65 C C 1.672 176.682 174.990 0.033 0.000 1.221 65 C CA -0.371 58.700 59.018 0.088 0.000 1.873 65 C CB -2.703 25.083 27.740 0.077 0.000 2.099 65 C HN 0.777 nan 8.230 nan 0.000 0.522 66 G N 1.476 110.272 108.800 -0.007 0.000 2.115 66 G HA2 0.307 4.266 3.960 -0.001 0.000 0.244 66 G HA3 0.307 4.266 3.960 -0.001 0.000 0.244 66 G C -0.441 174.444 174.900 -0.024 0.000 1.105 66 G CA 0.799 45.879 45.100 -0.034 0.000 0.893 66 G HN 1.237 nan 8.290 nan 0.000 0.443 67 M N 1.934 121.517 119.600 -0.028 0.000 2.605 67 M HA 0.443 4.922 4.480 -0.001 0.000 0.281 67 M C -0.713 175.570 176.300 -0.028 0.000 1.166 67 M CA -1.256 54.031 55.300 -0.022 0.000 0.875 67 M CB 1.507 34.090 32.600 -0.028 0.000 1.732 67 M HN 0.191 nan 8.290 nan 0.000 0.504 68 M N 2.937 122.528 119.600 -0.015 0.000 2.427 68 M HA 0.190 4.669 4.480 -0.001 0.000 0.345 68 M C -0.550 175.725 176.300 -0.043 0.000 1.653 68 M CA 0.013 55.307 55.300 -0.010 0.000 1.138 68 M CB -0.158 32.445 32.600 0.006 0.000 1.995 68 M HN 0.568 nan 8.290 nan 0.000 0.459 69 V N 5.103 124.992 119.914 -0.042 0.000 2.258 69 V HA 0.194 4.313 4.120 -0.001 0.000 0.258 69 V C 0.893 176.958 176.094 -0.047 0.000 1.121 69 V CA -0.769 61.467 62.300 -0.108 0.000 0.942 69 V CB -0.633 31.138 31.823 -0.086 0.000 1.170 69 V HN 0.983 nan 8.190 nan 0.000 0.487 70 N N 5.046 123.710 118.700 -0.061 0.000 2.525 70 N HA -0.233 4.506 4.740 -0.001 0.000 0.283 70 N C 0.954 176.495 175.510 0.052 0.000 1.259 70 N CA 1.050 54.103 53.050 0.004 0.000 0.689 70 N CB -0.551 37.966 38.487 0.050 0.000 0.899 70 N HN 0.960 nan 8.380 nan 0.000 0.541 71 N N -2.137 116.586 118.700 0.038 0.000 2.806 71 N HA -0.262 4.477 4.740 -0.001 0.000 0.224 71 N C 0.034 175.594 175.510 0.083 0.000 0.837 71 N CA 1.885 54.969 53.050 0.057 0.000 1.394 71 N CB -0.736 37.787 38.487 0.061 0.000 0.940 71 N HN 0.338 nan 8.380 nan 0.000 0.601 72 V N 3.340 123.310 119.914 0.094 0.000 2.644 72 V HA 0.407 4.526 4.120 -0.001 0.000 0.295 72 V C -1.906 174.229 176.094 0.068 0.000 1.053 72 V CA -1.041 61.330 62.300 0.117 0.000 0.987 72 V CB 1.741 33.655 31.823 0.152 0.000 1.006 72 V HN 0.036 nan 8.190 nan 0.000 0.472 73 P HA 0.583 nan 4.420 nan 0.000 0.294 73 P C -1.291 176.006 177.300 -0.005 0.000 1.294 73 P CA -0.763 62.336 63.100 -0.002 0.000 0.827 73 P CB 1.637 33.313 31.700 -0.040 0.000 0.992 74 K N 1.615 122.006 120.400 -0.014 0.000 2.568 74 K HA 0.363 4.682 4.320 -0.001 0.000 0.273 74 K C -0.565 176.015 176.600 -0.033 0.000 0.951 74 K CA -0.896 55.384 56.287 -0.012 0.000 0.854 74 K CB 1.704 34.213 32.500 0.015 0.000 1.424 74 K HN 0.273 nan 8.250 nan 0.000 0.427 75 L N 2.931 124.134 121.223 -0.033 0.000 2.451 75 L HA 0.047 4.386 4.340 -0.001 0.000 0.272 75 L C 1.527 178.359 176.870 -0.064 0.000 1.258 75 L CA 0.462 55.280 54.840 -0.037 0.000 1.132 75 L CB -0.826 41.218 42.059 -0.025 0.000 1.361 75 L HN 0.972 nan 8.230 nan 0.000 0.438 76 A N 2.407 125.190 122.820 -0.062 0.000 2.204 76 A HA -0.278 4.041 4.320 -0.001 0.000 0.225 76 A C 1.747 179.254 177.584 -0.128 0.000 1.187 76 A CA 2.177 54.159 52.037 -0.091 0.000 0.689 76 A CB -0.847 18.123 19.000 -0.050 0.000 0.823 76 A HN 0.913 nan 8.150 nan 0.000 0.496 77 C N -3.690 115.545 119.300 -0.108 0.000 2.492 77 C HA 0.783 5.242 4.460 -0.001 0.000 0.317 77 C C 0.766 175.611 174.990 -0.242 0.000 1.347 77 C CA -0.017 58.922 59.018 -0.132 0.000 1.759 77 C CB -1.180 26.541 27.740 -0.031 0.000 2.127 77 C HN 0.493 nan 8.230 nan 0.000 0.579 78 K N -0.126 120.048 120.400 -0.376 0.000 2.637 78 K HA 0.137 4.456 4.320 -0.001 0.000 0.184 78 K C -0.020 176.164 176.600 -0.693 0.000 1.200 78 K CA 0.219 56.180 56.287 -0.544 0.000 1.122 78 K CB 0.209 32.624 32.500 -0.142 0.000 0.926 78 K HN 0.317 nan 8.250 nan 0.000 0.535 79 T N 1.784 115.976 114.554 -0.604 0.000 3.377 79 T HA 0.323 4.672 4.350 -0.001 0.000 0.270 79 T C -0.470 174.101 174.700 -0.216 0.000 1.586 79 T CA -0.552 61.390 62.100 -0.264 0.000 1.487 79 T CB -0.620 68.184 68.868 -0.106 0.000 0.994 79 T HN 0.024 nan 8.240 nan 0.000 0.689 80 F N 1.564 121.569 119.950 0.092 0.000 2.514 80 F HA 0.009 4.535 4.527 -0.001 0.000 0.399 80 F C 1.727 177.596 175.800 0.114 0.000 1.011 80 F CA -0.761 57.287 58.000 0.079 0.000 1.109 80 F CB -0.004 39.030 39.000 0.056 0.000 0.980 80 F HN 0.316 nan 8.300 nan 0.000 0.538 81 L N 4.496 125.830 121.223 0.185 0.000 2.211 81 L HA -0.312 4.027 4.340 -0.001 0.000 0.216 81 L C 2.678 179.600 176.870 0.088 0.000 1.092 81 L CA 1.459 56.364 54.840 0.108 0.000 0.767 81 L CB -0.305 41.757 42.059 0.005 0.000 0.894 81 L HN 0.718 nan 8.230 nan 0.000 0.437 82 R N -1.298 119.292 120.500 0.150 0.000 2.211 82 R HA -0.187 4.152 4.340 -0.001 0.000 0.240 82 R C 0.913 177.233 176.300 0.033 0.000 1.144 82 R CA 1.703 57.861 56.100 0.096 0.000 0.992 82 R CB -0.667 29.706 30.300 0.121 0.000 0.869 82 R HN 0.361 nan 8.270 nan 0.000 0.462 83 D N -0.641 119.786 120.400 0.045 0.000 2.350 83 D HA 0.056 4.695 4.640 -0.001 0.000 0.213 83 D C -0.607 175.432 176.300 -0.436 0.000 1.031 83 D CA 0.591 54.481 54.000 -0.183 0.000 0.861 83 D CB 0.170 40.825 40.800 -0.243 0.000 0.926 83 D HN 0.230 nan 8.370 nan 0.000 0.520 84 Y N -0.960 119.302 120.300 -0.062 0.000 2.376 84 Y HA 0.434 4.983 4.550 -0.001 0.000 0.340 84 Y C 1.084 176.912 175.900 -0.120 0.000 0.965 84 Y CA -0.674 57.382 58.100 -0.074 0.000 1.078 84 Y CB 2.398 40.814 38.460 -0.073 0.000 1.193 84 Y HN -0.343 nan 8.280 nan 0.000 0.452 85 T N -0.738 113.843 114.554 0.045 0.000 3.147 85 T HA 0.038 4.387 4.350 -0.001 0.000 0.275 85 T C -0.131 174.586 174.700 0.029 0.000 0.879 85 T CA -0.080 62.020 62.100 0.001 0.000 0.863 85 T CB 0.185 69.049 68.868 -0.007 0.000 1.236 85 T HN 0.475 nan 8.240 nan 0.000 0.582 86 D N 2.129 122.560 120.400 0.050 0.000 2.491 86 D HA 0.495 5.134 4.640 -0.001 0.000 0.228 86 D C 0.913 177.252 176.300 0.065 0.000 1.183 86 D CA 0.379 54.408 54.000 0.049 0.000 0.827 86 D CB 0.215 41.040 40.800 0.041 0.000 0.989 86 D HN 0.570 nan 8.370 nan 0.000 0.494 87 G N 0.864 109.704 108.800 0.067 0.000 2.675 87 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.686 87 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.686 87 G C -0.350 174.585 174.900 0.058 0.000 1.215 87 G CA -0.521 44.612 45.100 0.054 0.000 0.777 87 G HN 0.187 nan 8.290 nan 0.000 0.638 88 M N 1.205 120.788 119.600 -0.027 0.000 3.189 88 M HA 0.273 4.752 4.480 -0.001 0.000 0.365 88 M C 0.386 176.588 176.300 -0.163 0.000 1.447 88 M CA -0.794 54.401 55.300 -0.175 0.000 0.739 88 M CB 0.086 32.493 32.600 -0.322 0.000 1.411 88 M HN 0.398 nan 8.290 nan 0.000 0.494 89 K N 1.391 121.748 120.400 -0.072 0.000 2.513 89 K HA 0.039 4.358 4.320 -0.001 0.000 0.275 89 K C -0.528 176.016 176.600 -0.093 0.000 1.025 89 K CA 0.335 56.587 56.287 -0.058 0.000 1.125 89 K CB -0.146 32.342 32.500 -0.021 0.000 0.843 89 K HN 0.263 nan 8.250 nan 0.000 0.486 90 V N 2.851 122.708 119.914 -0.095 0.000 2.667 90 V HA 0.435 4.554 4.120 -0.001 0.000 0.308 90 V C 0.132 176.185 176.094 -0.069 0.000 1.048 90 V CA -0.773 61.465 62.300 -0.105 0.000 0.928 90 V CB 1.892 33.632 31.823 -0.139 0.000 1.004 90 V HN 0.704 nan 8.190 nan 0.000 0.444 91 E N 0.759 120.926 120.200 -0.054 0.000 2.412 91 E HA 0.689 5.038 4.350 -0.001 0.000 0.279 91 E C -0.635 175.957 176.600 -0.015 0.000 0.984 91 E CA -0.811 55.570 56.400 -0.031 0.000 0.788 91 E CB 2.260 31.949 29.700 -0.018 0.000 1.277 91 E HN 0.901 nan 8.360 nan 0.000 0.455 92 A N 1.041 123.862 122.820 0.003 0.000 2.387 92 A HA 0.228 4.547 4.320 -0.001 0.000 0.251 92 A C -0.241 177.369 177.584 0.042 0.000 1.113 92 A CA -0.269 51.783 52.037 0.026 0.000 0.794 92 A CB 0.108 19.134 19.000 0.043 0.000 1.069 92 A HN 0.466 nan 8.150 nan 0.000 0.506 93 L N 1.022 122.281 121.223 0.061 0.000 2.477 93 L HA 0.438 4.777 4.340 -0.001 0.000 0.272 93 L C 0.790 177.766 176.870 0.176 0.000 1.157 93 L CA 0.545 55.444 54.840 0.097 0.000 0.889 93 L CB -0.529 41.579 42.059 0.081 0.000 1.158 93 L HN 0.828 nan 8.230 nan 0.000 0.473 94 A N 4.569 127.466 122.820 0.129 0.000 2.406 94 A HA 0.275 4.594 4.320 -0.001 0.000 0.243 94 A C 0.801 178.443 177.584 0.096 0.000 1.082 94 A CA 0.426 52.527 52.037 0.106 0.000 0.786 94 A CB -0.242 18.797 19.000 0.064 0.000 1.029 94 A HN 0.984 nan 8.150 nan 0.000 0.495 95 N N -1.542 117.163 118.700 0.010 0.000 2.815 95 N HA -0.152 4.587 4.740 -0.001 0.000 0.248 95 N C -1.376 173.832 175.510 -0.502 0.000 1.110 95 N CA 0.882 53.834 53.050 -0.164 0.000 0.699 95 N CB -1.092 37.282 38.487 -0.187 0.000 1.040 95 N HN 0.512 nan 8.380 nan 0.000 0.555 96 F N -1.071 118.951 119.950 0.121 0.000 2.817 96 F HA 0.445 4.971 4.527 -0.002 0.000 0.317 96 F C -2.298 173.546 175.800 0.074 0.000 1.168 96 F CA -1.408 56.662 58.000 0.117 0.000 0.911 96 F CB 0.418 39.479 39.000 0.102 0.000 1.337 96 F HN -0.300 nan 8.300 nan 0.000 0.464 97 P HA 0.406 nan 4.420 nan 0.000 0.280 97 P C -0.743 176.642 177.300 0.141 0.000 1.244 97 P CA -0.162 63.042 63.100 0.175 0.000 0.784 97 P CB 0.508 32.306 31.700 0.163 0.000 0.913 98 I N 3.115 123.738 120.570 0.089 0.000 2.213 98 I HA 0.032 4.201 4.170 -0.001 0.000 0.295 98 I C 1.602 177.826 176.117 0.180 0.000 1.172 98 I CA 0.286 61.633 61.300 0.079 0.000 1.443 98 I CB -0.651 37.314 38.000 -0.058 0.000 1.491 98 I HN 0.318 nan 8.210 nan 0.000 0.652 99 E N 3.594 123.893 120.200 0.164 0.000 2.045 99 E HA -0.177 4.172 4.350 -0.001 0.000 0.212 99 E C 1.025 177.764 176.600 0.232 0.000 1.039 99 E CA 1.351 57.853 56.400 0.170 0.000 0.860 99 E CB 0.055 29.817 29.700 0.103 0.000 0.776 99 E HN 0.551 nan 8.360 nan 0.000 0.467 100 R N -0.699 119.922 120.500 0.201 0.000 2.604 100 R HA 0.047 4.386 4.340 -0.001 0.000 0.261 100 R C -0.504 175.894 176.300 0.164 0.000 1.080 100 R CA 0.009 56.225 56.100 0.193 0.000 0.917 100 R CB 1.237 31.580 30.300 0.072 0.000 1.252 100 R HN -0.071 nan 8.270 nan 0.000 0.456 101 D N 1.461 121.965 120.400 0.173 0.000 4.541 101 D HA -0.295 4.344 4.640 -0.001 0.000 0.226 101 D C 0.184 176.537 176.300 0.089 0.000 0.548 101 D CA 2.580 56.646 54.000 0.110 0.000 1.208 101 D CB -0.389 40.463 40.800 0.086 0.000 0.737 101 D HN 0.510 nan 8.370 nan 0.000 0.401 102 L N 0.830 122.106 121.223 0.090 0.000 3.193 102 L HA 0.349 4.688 4.340 -0.001 0.000 0.305 102 L C -0.541 176.380 176.870 0.084 0.000 1.299 102 L CA -0.302 54.581 54.840 0.072 0.000 0.904 102 L CB 1.457 43.546 42.059 0.049 0.000 1.331 102 L HN -0.085 nan 8.230 nan 0.000 0.588 103 V N 0.916 120.882 119.914 0.088 0.000 2.513 103 V HA 0.536 4.655 4.120 -0.001 0.000 0.299 103 V C 0.058 176.188 176.094 0.060 0.000 1.035 103 V CA -0.810 61.529 62.300 0.066 0.000 0.889 103 V CB 2.454 34.317 31.823 0.066 0.000 0.988 103 V HN 0.137 nan 8.190 nan 0.000 0.440 104 V N 0.275 120.200 119.914 0.018 0.000 2.656 104 V HA 0.608 4.728 4.120 -0.001 0.000 0.307 104 V C -0.447 175.626 176.094 -0.035 0.000 1.051 104 V CA -0.798 61.512 62.300 0.016 0.000 0.893 104 V CB 1.874 33.692 31.823 -0.008 0.000 0.999 104 V HN 0.749 nan 8.190 nan 0.000 0.426 105 D N 4.711 125.133 120.400 0.037 0.000 2.441 105 D HA 0.216 4.855 4.640 -0.001 0.000 0.243 105 D C 1.088 177.376 176.300 -0.020 0.000 1.257 105 D CA -0.018 54.006 54.000 0.039 0.000 1.027 105 D CB 0.613 41.477 40.800 0.107 0.000 1.084 105 D HN 0.517 nan 8.370 nan 0.000 0.514 106 M N 1.820 121.341 119.600 -0.133 0.000 2.748 106 M HA -0.065 4.415 4.480 -0.001 0.000 0.241 106 M C 1.847 178.155 176.300 0.013 0.000 1.080 106 M CA 0.461 55.643 55.300 -0.196 0.000 1.068 106 M CB -1.480 31.064 32.600 -0.093 0.000 1.536 106 M HN 0.366 nan 8.290 nan 0.000 0.540 107 T N -2.100 112.493 114.554 0.065 0.000 2.635 107 T HA -0.265 4.084 4.350 -0.001 0.000 0.267 107 T C 1.801 176.595 174.700 0.157 0.000 1.040 107 T CA 2.094 64.247 62.100 0.089 0.000 1.156 107 T CB -0.621 68.312 68.868 0.108 0.000 0.863 107 T HN 0.441 nan 8.240 nan 0.000 0.430 108 H N 1.184 120.392 119.070 0.230 0.000 2.270 108 H HA -0.006 4.549 4.556 -0.002 0.000 0.299 108 H C 1.912 177.430 175.328 0.317 0.000 1.077 108 H CA 1.809 58.032 56.048 0.292 0.000 1.294 108 H CB -0.919 29.094 29.762 0.418 0.000 1.371 108 H HN 0.314 nan 8.280 nan 0.000 0.491 109 F N 1.199 121.313 119.950 0.273 0.000 2.063 109 F HA -0.302 4.224 4.527 -0.001 0.000 0.297 109 F C 1.975 177.665 175.800 -0.184 0.000 1.099 109 F CA 1.823 59.803 58.000 -0.034 0.000 1.220 109 F CB -0.899 37.996 39.000 -0.174 0.000 0.972 109 F HN 0.219 nan 8.300 nan 0.000 0.487 110 I N 0.810 121.063 120.570 -0.528 0.000 2.113 110 I HA -0.243 3.926 4.170 -0.001 0.000 0.238 110 I C 2.460 178.378 176.117 -0.332 0.000 1.070 110 I CA 1.662 62.609 61.300 -0.587 0.000 1.332 110 I CB -1.631 36.173 38.000 -0.328 0.000 1.044 110 I HN 0.298 nan 8.210 nan 0.000 0.402 111 E N 0.750 120.846 120.200 -0.174 0.000 2.065 111 E HA -0.228 4.121 4.350 -0.001 0.000 0.201 111 E C 2.352 178.850 176.600 -0.169 0.000 1.016 111 E CA 2.069 58.404 56.400 -0.108 0.000 0.818 111 E CB -0.140 29.571 29.700 0.019 0.000 0.749 111 E HN 0.349 nan 8.360 nan 0.000 0.453 112 S N 0.811 116.326 115.700 -0.309 0.000 2.353 112 S HA -0.155 4.314 4.470 -0.001 0.000 0.222 112 S C 2.035 176.549 174.600 -0.143 0.000 1.035 112 S CA 0.905 58.954 58.200 -0.251 0.000 1.025 112 S CB -0.252 62.774 63.200 -0.290 0.000 0.902 112 S HN 0.196 nan 8.310 nan 0.000 0.440 113 L N 1.058 122.152 121.223 -0.215 0.000 2.017 113 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 113 L C 2.698 179.473 176.870 -0.158 0.000 1.073 113 L CA 1.655 56.376 54.840 -0.199 0.000 0.745 113 L CB -0.809 41.013 42.059 -0.395 0.000 0.894 113 L HN 0.446 nan 8.230 nan 0.000 0.432 114 E N 0.742 120.833 120.200 -0.181 0.000 2.048 114 E HA -0.268 4.081 4.350 -0.001 0.000 0.202 114 E C 1.704 178.253 176.600 -0.085 0.000 1.021 114 E CA 1.537 57.869 56.400 -0.114 0.000 0.825 114 E CB -0.105 29.533 29.700 -0.104 0.000 0.756 114 E HN 0.438 nan 8.360 nan 0.000 0.454 115 A N 0.924 123.696 122.820 -0.080 0.000 2.176 115 A HA 0.005 4.324 4.320 -0.001 0.000 0.214 115 A C 1.632 179.165 177.584 -0.085 0.000 1.327 115 A CA 0.604 52.602 52.037 -0.064 0.000 1.015 115 A CB -1.034 17.946 19.000 -0.034 0.000 0.818 115 A HN 0.541 nan 8.150 nan 0.000 0.500 116 I N -6.112 114.389 120.570 -0.116 0.000 4.227 116 I HA 0.323 4.492 4.170 -0.001 0.000 0.334 116 I C 0.088 176.068 176.117 -0.229 0.000 1.341 116 I CA -0.397 60.830 61.300 -0.122 0.000 1.123 116 I CB 0.036 37.995 38.000 -0.070 0.000 1.097 116 I HN 0.060 nan 8.210 nan 0.000 0.399 117 K N 1.525 121.693 120.400 -0.387 0.000 3.939 117 K HA -0.106 4.213 4.320 -0.001 0.000 0.281 117 K C -2.155 174.060 176.600 -0.643 0.000 0.981 117 K CA 0.045 55.785 56.287 -0.913 0.000 0.833 117 K CB -1.044 30.871 32.500 -0.975 0.000 1.501 117 K HN 0.276 nan 8.250 nan 0.000 0.445 118 P HA -0.014 nan 4.420 nan 0.000 0.254 118 P C -0.326 176.740 177.300 -0.391 0.000 1.631 118 P CA 0.399 63.406 63.100 -0.155 0.000 0.861 118 P CB -0.075 31.676 31.700 0.084 0.000 1.663 119 Y N -0.462 119.580 120.300 -0.430 0.000 2.433 119 Y HA 0.329 4.878 4.550 -0.001 0.000 0.411 119 Y C 1.123 176.679 175.900 -0.574 0.000 1.383 119 Y CA -1.188 56.660 58.100 -0.420 0.000 1.896 119 Y CB 0.508 38.839 38.460 -0.215 0.000 1.750 119 Y HN -0.199 nan 8.280 nan 0.000 0.627 120 I N 0.941 121.453 120.570 -0.095 0.000 2.775 120 I HA 0.262 4.431 4.170 -0.001 0.000 0.295 120 I C -1.603 174.503 176.117 -0.019 0.000 1.287 120 I CA -0.784 60.458 61.300 -0.096 0.000 1.029 120 I CB 1.996 39.941 38.000 -0.091 0.000 1.282 120 I HN 0.527 nan 8.210 nan 0.000 0.426 121 I N 2.099 122.670 120.570 0.002 0.000 2.740 121 I HA 0.548 4.717 4.170 -0.001 0.000 0.275 121 I C -0.096 176.030 176.117 0.016 0.000 1.453 121 I CA -0.263 61.042 61.300 0.008 0.000 1.151 121 I CB 0.962 38.978 38.000 0.028 0.000 1.477 121 I HN 0.601 nan 8.210 nan 0.000 0.428 122 G N 3.093 111.874 108.800 -0.033 0.000 3.155 122 G HA2 0.375 4.334 3.960 -0.001 0.000 0.193 122 G HA3 0.375 4.334 3.960 -0.001 0.000 0.193 122 G C -0.012 174.779 174.900 -0.182 0.000 1.215 122 G CA 0.219 45.248 45.100 -0.118 0.000 0.917 122 G HN 0.618 nan 8.290 nan 0.000 0.756 123 N N -0.678 117.960 118.700 -0.102 0.000 3.261 123 N HA 0.127 4.866 4.740 -0.001 0.000 0.248 123 N C 0.934 176.413 175.510 -0.052 0.000 1.498 123 N CA 0.314 53.313 53.050 -0.085 0.000 0.884 123 N CB 0.925 39.356 38.487 -0.094 0.000 1.428 123 N HN -0.046 nan 8.380 nan 0.000 0.517 124 S N -0.327 115.348 115.700 -0.042 0.000 2.603 124 S HA 0.070 4.539 4.470 -0.001 0.000 0.220 124 S C 0.711 175.293 174.600 -0.030 0.000 0.967 124 S CA -0.021 58.160 58.200 -0.032 0.000 0.920 124 S CB -0.178 63.006 63.200 -0.025 0.000 0.773 124 S HN 0.536 nan 8.310 nan 0.000 0.529 125 R N 2.692 123.173 120.500 -0.032 0.000 2.912 125 R HA -0.060 4.279 4.340 -0.001 0.000 0.308 125 R C 0.508 176.794 176.300 -0.024 0.000 0.787 125 R CA 1.141 57.225 56.100 -0.027 0.000 1.117 125 R CB -0.283 30.001 30.300 -0.027 0.000 0.893 125 R HN 0.637 nan 8.270 nan 0.000 0.401 126 T N 0.826 115.368 114.554 -0.020 0.000 2.769 126 T HA 0.536 4.885 4.350 -0.001 0.000 0.258 126 T C 1.150 175.841 174.700 -0.015 0.000 1.008 126 T CA -0.220 61.869 62.100 -0.020 0.000 1.021 126 T CB 0.751 69.607 68.868 -0.019 0.000 1.788 126 T HN 0.467 nan 8.240 nan 0.000 0.577 127 A N 0.152 122.964 122.820 -0.014 0.000 1.975 127 A HA 0.150 4.469 4.320 -0.001 0.000 0.215 127 A C 1.581 179.160 177.584 -0.009 0.000 1.170 127 A CA 0.998 53.028 52.037 -0.011 0.000 0.656 127 A CB -1.179 17.815 19.000 -0.011 0.000 0.821 127 A HN 0.799 nan 8.150 nan 0.000 0.449 128 D N -0.061 120.333 120.400 -0.010 0.000 2.420 128 D HA -0.063 4.576 4.640 -0.001 0.000 0.233 128 D C 1.683 177.978 176.300 -0.007 0.000 1.017 128 D CA 0.862 54.857 54.000 -0.008 0.000 0.951 128 D CB 0.101 40.896 40.800 -0.009 0.000 0.877 128 D HN 0.649 nan 8.370 nan 0.000 0.528 129 Q N -1.322 118.473 119.800 -0.008 0.000 2.558 129 Q HA 0.459 4.798 4.340 -0.001 0.000 0.186 129 Q C 1.236 177.233 176.000 -0.004 0.000 0.894 129 Q CA 0.433 56.232 55.803 -0.006 0.000 0.830 129 Q CB 0.879 29.611 28.738 -0.009 0.000 1.107 129 Q HN 0.239 nan 8.270 nan 0.000 0.620 130 G N 0.024 108.822 108.800 -0.003 0.000 2.104 130 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.055 130 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.055 130 G C 0.137 175.038 174.900 0.003 0.000 0.815 130 G CA 0.092 45.192 45.100 -0.000 0.000 1.125 130 G HN 0.434 nan 8.290 nan 0.000 0.379 131 T N -1.094 113.462 114.554 0.004 0.000 3.367 131 T HA 0.624 4.973 4.350 -0.001 0.000 0.330 131 T C 0.183 174.888 174.700 0.009 0.000 1.269 131 T CA 0.648 62.753 62.100 0.008 0.000 0.912 131 T CB 1.428 70.302 68.868 0.009 0.000 2.087 131 T HN 1.175 nan 8.240 nan 0.000 0.562 132 N N -1.184 117.523 118.700 0.013 0.000 3.997 132 N HA 0.167 4.907 4.740 -0.001 0.000 0.209 132 N C -2.185 173.337 175.510 0.020 0.000 1.108 132 N CA -0.516 52.543 53.050 0.015 0.000 1.020 132 N CB 1.856 40.353 38.487 0.016 0.000 1.628 132 N HN 0.736 nan 8.380 nan 0.000 0.588 133 I N 2.538 123.120 120.570 0.020 0.000 2.281 133 I HA 0.218 4.387 4.170 -0.001 0.000 0.293 133 I C -0.051 176.086 176.117 0.034 0.000 1.085 133 I CA 0.248 61.562 61.300 0.024 0.000 1.257 133 I CB 0.112 38.124 38.000 0.020 0.000 1.430 133 I HN 0.311 nan 8.210 nan 0.000 0.489 134 Q N 5.993 125.816 119.800 0.038 0.000 2.943 134 Q HA 0.194 4.533 4.340 -0.001 0.000 0.327 134 Q C -0.042 175.980 176.000 0.037 0.000 0.937 134 Q CA -0.512 55.322 55.803 0.051 0.000 0.914 134 Q CB 0.812 29.595 28.738 0.075 0.000 1.339 134 Q HN 0.808 nan 8.270 nan 0.000 0.417 135 T N -0.806 113.765 114.554 0.028 0.000 2.770 135 T HA -0.080 4.269 4.350 -0.001 0.000 0.308 135 T C -1.843 172.861 174.700 0.007 0.000 1.027 135 T CA -0.719 61.391 62.100 0.017 0.000 1.144 135 T CB -0.184 68.694 68.868 0.017 0.000 1.087 135 T HN 0.284 nan 8.240 nan 0.000 0.484 136 P HA 0.228 nan 4.420 nan 0.000 0.238 136 P C 0.233 177.518 177.300 -0.025 0.000 1.649 136 P CA 0.490 63.578 63.100 -0.021 0.000 0.960 136 P CB -0.784 30.903 31.700 -0.020 0.000 1.911 137 A N 0.386 123.194 122.820 -0.019 0.000 1.459 137 A HA -0.035 4.284 4.320 -0.001 0.000 0.204 137 A C 1.952 179.535 177.584 -0.002 0.000 1.955 137 A CA 0.241 52.267 52.037 -0.017 0.000 1.576 137 A CB -0.781 18.219 19.000 -0.001 0.000 1.510 137 A HN 0.204 nan 8.150 nan 0.000 0.301 138 Q N -0.277 119.539 119.800 0.026 0.000 2.217 138 Q HA -0.287 4.052 4.340 -0.001 0.000 0.209 138 Q C 1.756 177.825 176.000 0.114 0.000 0.988 138 Q CA 2.584 58.428 55.803 0.068 0.000 0.878 138 Q CB -0.319 28.461 28.738 0.070 0.000 0.909 138 Q HN 0.757 nan 8.270 nan 0.000 0.424 139 M N -1.099 118.534 119.600 0.055 0.000 2.349 139 M HA 0.085 4.564 4.480 -0.001 0.000 0.266 139 M C 1.958 178.105 176.300 -0.255 0.000 1.076 139 M CA 1.317 56.633 55.300 0.028 0.000 1.126 139 M CB -0.684 31.879 32.600 -0.063 0.000 1.392 139 M HN 0.146 nan 8.290 nan 0.000 0.440 140 A N 1.440 124.157 122.820 -0.172 0.000 1.841 140 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 140 A C 2.198 179.710 177.584 -0.121 0.000 1.199 140 A CA 2.211 54.145 52.037 -0.172 0.000 0.621 140 A CB -0.818 18.123 19.000 -0.098 0.000 0.835 140 A HN 0.501 nan 8.150 nan 0.000 0.445 141 K N -1.329 119.067 120.400 -0.008 0.000 2.159 141 K HA -0.335 3.984 4.320 -0.001 0.000 0.217 141 K C 1.864 178.532 176.600 0.113 0.000 1.048 141 K CA 2.639 58.967 56.287 0.069 0.000 0.941 141 K CB -0.747 31.821 32.500 0.113 0.000 0.738 141 K HN 0.919 nan 8.250 nan 0.000 0.469 142 Y N -2.103 118.219 120.300 0.037 0.000 2.479 142 Y HA 0.090 4.639 4.550 -0.001 0.000 0.283 142 Y C 2.197 178.103 175.900 0.011 0.000 1.109 142 Y CA 0.623 58.758 58.100 0.057 0.000 1.239 142 Y CB -0.806 37.647 38.460 -0.011 0.000 1.108 142 Y HN 0.062 nan 8.280 nan 0.000 0.548 143 H N 1.356 119.884 119.070 -0.903 0.000 2.273 143 H HA -0.295 4.260 4.556 -0.002 0.000 0.284 143 H C 2.158 177.230 175.328 -0.425 0.000 1.113 143 H CA 2.995 58.606 56.048 -0.729 0.000 1.169 143 H CB -0.528 28.897 29.762 -0.561 0.000 1.349 143 H HN 0.411 nan 8.280 nan 0.000 0.484 144 Q N -0.858 118.612 119.800 -0.549 0.000 2.084 144 Q HA -0.226 4.113 4.340 -0.001 0.000 0.215 144 Q C 2.281 177.850 176.000 -0.719 0.000 1.020 144 Q CA 2.494 57.830 55.803 -0.778 0.000 0.887 144 Q CB -0.544 27.464 28.738 -1.216 0.000 0.975 144 Q HN 0.570 nan 8.270 nan 0.000 0.413 145 F N -0.232 119.671 119.950 -0.078 0.000 2.780 145 F HA 0.038 4.565 4.527 -0.002 0.000 0.299 145 F C 2.392 178.167 175.800 -0.041 0.000 1.146 145 F CA 0.422 58.401 58.000 -0.035 0.000 1.428 145 F CB -0.259 38.747 39.000 0.010 0.000 1.115 145 F HN -0.073 nan 8.300 nan 0.000 0.583 146 S N 0.431 116.139 115.700 0.013 0.000 2.383 146 S HA -0.127 4.342 4.470 -0.001 0.000 0.227 146 S C 2.557 177.145 174.600 -0.019 0.000 1.026 146 S CA 1.096 59.310 58.200 0.023 0.000 0.981 146 S CB -1.108 62.103 63.200 0.018 0.000 0.818 146 S HN 0.499 nan 8.310 nan 0.000 0.472 147 G N 0.836 109.572 108.800 -0.107 0.000 2.549 147 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.222 147 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.222 147 G C 0.738 175.637 174.900 -0.001 0.000 1.100 147 G CA 0.721 45.772 45.100 -0.082 0.000 0.739 147 G HN 0.612 nan 8.290 nan 0.000 0.577 148 C N 1.949 121.276 119.300 0.044 0.000 2.601 148 C HA 0.273 4.732 4.460 -0.001 0.000 0.405 148 C C 1.688 176.715 174.990 0.062 0.000 1.441 148 C CA -0.647 58.415 59.018 0.074 0.000 1.555 148 C CB -1.491 26.317 27.740 0.114 0.000 2.450 148 C HN 0.521 nan 8.230 nan 0.000 0.614 149 I N 2.908 123.510 120.570 0.054 0.000 3.764 149 I HA 0.300 4.469 4.170 -0.001 0.000 0.336 149 I C 0.560 176.720 176.117 0.071 0.000 1.465 149 I CA -0.388 60.942 61.300 0.050 0.000 1.221 149 I CB -1.073 36.947 38.000 0.034 0.000 1.348 149 I HN 0.712 nan 8.210 nan 0.000 0.432 150 N N 1.135 119.897 118.700 0.104 0.000 2.712 150 N HA -0.259 4.480 4.740 -0.001 0.000 0.261 150 N C 1.215 176.869 175.510 0.239 0.000 0.950 150 N CA 1.280 54.449 53.050 0.198 0.000 0.821 150 N CB -1.549 37.022 38.487 0.140 0.000 0.919 150 N HN 0.903 nan 8.380 nan 0.000 0.551 151 C N -2.825 116.503 119.300 0.047 0.000 2.594 151 C HA 0.467 4.927 4.460 -0.001 0.000 0.265 151 C C 1.692 176.469 174.990 -0.356 0.000 1.351 151 C CA 0.111 59.085 59.018 -0.073 0.000 1.744 151 C CB -0.940 26.770 27.740 -0.050 0.000 1.890 151 C HN 0.819 nan 8.230 nan 0.000 0.551 152 G N 1.708 110.175 108.800 -0.554 0.000 2.371 152 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.299 152 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.299 152 G C 0.288 174.936 174.900 -0.421 0.000 1.014 152 G CA 0.574 45.120 45.100 -0.924 0.000 1.097 152 G HN 0.791 nan 8.290 nan 0.000 0.512 153 L N -0.280 120.818 121.223 -0.209 0.000 2.640 153 L HA 0.194 4.533 4.340 -0.001 0.000 0.230 153 L C 2.190 178.993 176.870 -0.110 0.000 1.123 153 L CA 1.299 56.060 54.840 -0.132 0.000 0.900 153 L CB -0.333 41.668 42.059 -0.097 0.000 1.146 153 L HN 0.738 nan 8.230 nan 0.000 0.484 154 C N -3.595 115.663 119.300 -0.070 0.000 2.800 154 C HA 0.154 4.613 4.460 -0.001 0.000 0.379 154 C C 1.908 176.855 174.990 -0.071 0.000 1.304 154 C CA -0.410 58.557 59.018 -0.084 0.000 1.960 154 C CB -1.076 26.636 27.740 -0.047 0.000 2.599 154 C HN 0.368 nan 8.230 nan 0.000 0.578 155 Y N 2.534 122.657 120.300 -0.296 0.000 2.716 155 Y HA 0.282 4.831 4.550 -0.001 0.000 0.351 155 Y C 1.768 177.440 175.900 -0.379 0.000 1.220 155 Y CA 0.847 58.655 58.100 -0.487 0.000 1.255 155 Y CB -0.787 37.273 38.460 -0.668 0.000 1.115 155 Y HN 0.624 nan 8.280 nan 0.000 0.484 156 A N -2.349 120.426 122.820 -0.074 0.000 2.680 156 A HA 0.529 4.848 4.320 -0.001 0.000 0.183 156 A C 1.833 179.424 177.584 0.012 0.000 1.506 156 A CA 0.459 52.485 52.037 -0.019 0.000 1.119 156 A CB -0.509 18.509 19.000 0.030 0.000 1.424 156 A HN 0.234 nan 8.150 nan 0.000 0.540 157 A N -0.409 122.378 122.820 -0.054 0.000 1.878 157 A HA 0.162 4.481 4.320 -0.001 0.000 0.213 157 A C 1.432 179.112 177.584 0.161 0.000 1.192 157 A CA 1.116 53.107 52.037 -0.076 0.000 0.619 157 A CB -1.119 17.558 19.000 -0.539 0.000 0.837 157 A HN 1.214 nan 8.150 nan 0.000 0.446 158 C N 2.228 121.567 119.300 0.065 0.000 2.648 158 C HA 0.364 4.823 4.460 -0.001 0.000 0.415 158 C C -0.253 174.823 174.990 0.143 0.000 1.366 158 C CA -0.878 58.214 59.018 0.122 0.000 1.756 158 C CB 0.474 28.260 27.740 0.077 0.000 2.549 158 C HN 0.483 nan 8.230 nan 0.000 0.597 159 P HA -0.110 nan 4.420 nan 0.000 0.220 159 P C 1.292 178.658 177.300 0.109 0.000 1.152 159 P CA 1.417 64.583 63.100 0.110 0.000 0.812 159 P CB 0.036 31.783 31.700 0.078 0.000 0.792 160 Q N -0.536 119.327 119.800 0.105 0.000 2.077 160 Q HA -0.185 4.154 4.340 -0.001 0.000 0.206 160 Q C 2.127 178.229 176.000 0.170 0.000 0.989 160 Q CA 1.298 57.139 55.803 0.064 0.000 0.853 160 Q CB -1.413 27.282 28.738 -0.072 0.000 0.907 160 Q HN 0.256 nan 8.270 nan 0.000 0.418 161 F N 0.791 120.833 119.950 0.153 0.000 2.027 161 F HA -0.158 4.368 4.527 -0.002 0.000 0.297 161 F C 1.941 177.762 175.800 0.035 0.000 1.129 161 F CA 1.892 59.977 58.000 0.142 0.000 1.195 161 F CB -0.763 38.253 39.000 0.027 0.000 0.960 161 F HN 0.205 nan 8.300 nan 0.000 0.485 162 G N -0.365 108.559 108.800 0.207 0.000 3.327 162 G HA2 0.109 4.069 3.960 -0.001 0.000 0.218 162 G HA3 0.109 4.069 3.960 -0.001 0.000 0.218 162 G C 0.742 175.656 174.900 0.024 0.000 1.261 162 G CA 0.399 45.544 45.100 0.076 0.000 1.438 162 G HN 0.476 nan 8.290 nan 0.000 0.530 163 L N -1.736 119.484 121.223 -0.005 0.000 3.174 163 L HA 0.244 4.583 4.340 -0.001 0.000 0.313 163 L C 0.239 177.077 176.870 -0.053 0.000 1.021 163 L CA 0.028 54.854 54.840 -0.024 0.000 1.269 163 L CB 0.763 42.812 42.059 -0.016 0.000 2.173 163 L HN 0.250 nan 8.230 nan 0.000 0.591 164 N N 0.778 119.433 118.700 -0.073 0.000 2.707 164 N HA 0.196 4.935 4.740 -0.001 0.000 0.249 164 N C -2.025 173.379 175.510 -0.177 0.000 1.299 164 N CA -1.483 51.511 53.050 -0.094 0.000 0.769 164 N CB 1.281 39.725 38.487 -0.071 0.000 1.236 164 N HN -0.175 nan 8.380 nan 0.000 0.524 165 P HA -0.218 nan 4.420 nan 0.000 0.216 165 P C 0.409 177.421 177.300 -0.480 0.000 1.150 165 P CA 1.422 64.185 63.100 -0.562 0.000 0.843 165 P CB 0.394 31.841 31.700 -0.423 0.000 0.787 166 E N -1.171 118.898 120.200 -0.217 0.000 2.284 166 E HA -0.172 4.178 4.350 -0.001 0.000 0.200 166 E C 0.791 177.432 176.600 0.067 0.000 1.008 166 E CA 0.089 56.459 56.400 -0.050 0.000 0.829 166 E CB -0.709 28.986 29.700 -0.009 0.000 0.744 166 E HN 0.239 nan 8.360 nan 0.000 0.491 167 F N 2.303 122.147 119.950 -0.177 0.000 2.578 167 F HA -0.042 4.484 4.527 -0.001 0.000 0.381 167 F C 1.298 177.121 175.800 0.038 0.000 1.069 167 F CA -0.986 56.960 58.000 -0.090 0.000 1.231 167 F CB 0.402 39.326 39.000 -0.127 0.000 1.086 167 F HN -0.108 nan 8.300 nan 0.000 0.564 168 I N 3.342 123.795 120.570 -0.194 0.000 2.335 168 I HA 0.159 4.328 4.170 -0.001 0.000 0.251 168 I C 0.965 177.023 176.117 -0.100 0.000 1.129 168 I CA 0.953 62.178 61.300 -0.126 0.000 1.402 168 I CB -1.054 36.898 38.000 -0.081 0.000 1.069 168 I HN 0.842 nan 8.210 nan 0.000 0.424 169 G N 1.055 109.283 108.800 -0.953 0.000 2.617 169 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.686 169 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.686 169 G C -2.126 172.283 174.900 -0.820 0.000 1.214 169 G CA -0.308 44.168 45.100 -1.039 0.000 0.796 169 G HN 0.079 nan 8.290 nan 0.000 0.654 170 P HA -0.197 nan 4.420 nan 0.000 0.212 170 P C 2.179 179.425 177.300 -0.090 0.000 1.178 170 P CA 3.014 65.936 63.100 -0.296 0.000 0.915 170 P CB -0.160 31.398 31.700 -0.238 0.000 0.788 171 A N 0.889 123.807 122.820 0.163 0.000 1.869 171 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 171 A C 2.619 180.318 177.584 0.193 0.000 1.203 171 A CA 3.264 55.476 52.037 0.292 0.000 0.638 171 A CB -1.799 17.501 19.000 0.499 0.000 0.831 171 A HN 0.280 nan 8.150 nan 0.000 0.450 172 A N 0.015 122.998 122.820 0.272 0.000 1.869 172 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 172 A C 2.152 179.756 177.584 0.033 0.000 1.203 172 A CA 2.023 54.132 52.037 0.120 0.000 0.638 172 A CB -0.901 18.169 19.000 0.116 0.000 0.831 172 A HN 0.617 nan 8.150 nan 0.000 0.450 173 I N -0.724 119.831 120.570 -0.025 0.000 2.179 173 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 173 I C 2.594 178.668 176.117 -0.073 0.000 1.088 173 I CA 1.736 62.994 61.300 -0.070 0.000 1.357 173 I CB -1.334 36.594 38.000 -0.120 0.000 1.051 173 I HN 0.279 nan 8.210 nan 0.000 0.409 174 T N 1.980 116.487 114.554 -0.079 0.000 2.607 174 T HA -0.236 4.113 4.350 -0.001 0.000 0.267 174 T C 1.913 176.587 174.700 -0.043 0.000 1.049 174 T CA 1.866 63.891 62.100 -0.125 0.000 1.162 174 T CB -0.570 68.279 68.868 -0.032 0.000 0.863 174 T HN 0.207 nan 8.240 nan 0.000 0.424 175 L N 1.693 122.941 121.223 0.042 0.000 1.989 175 L HA -0.005 4.334 4.340 -0.001 0.000 0.211 175 L C 2.638 179.562 176.870 0.091 0.000 1.071 175 L CA 2.082 56.969 54.840 0.077 0.000 0.749 175 L CB -1.472 40.651 42.059 0.108 0.000 0.890 175 L HN 0.274 nan 8.230 nan 0.000 0.431 176 A N -0.863 122.005 122.820 0.079 0.000 1.863 176 A HA -0.408 3.911 4.320 -0.001 0.000 0.218 176 A C 2.352 180.001 177.584 0.109 0.000 1.233 176 A CA 2.289 54.379 52.037 0.088 0.000 0.655 176 A CB -1.531 17.488 19.000 0.032 0.000 0.839 176 A HN 0.739 nan 8.150 nan 0.000 0.454 177 H N -0.312 118.716 119.070 -0.071 0.000 2.466 177 H HA -0.169 4.386 4.556 -0.002 0.000 0.297 177 H C 2.162 177.467 175.328 -0.039 0.000 1.113 177 H CA 2.002 57.986 56.048 -0.107 0.000 1.273 177 H CB -0.121 29.477 29.762 -0.274 0.000 1.371 177 H HN 0.394 nan 8.280 nan 0.000 0.528 178 R N -0.319 120.170 120.500 -0.018 0.000 2.073 178 R HA -0.154 4.185 4.340 -0.001 0.000 0.234 178 R C 1.468 177.651 176.300 -0.194 0.000 1.134 178 R CA 1.844 57.922 56.100 -0.036 0.000 0.952 178 R CB -0.807 29.454 30.300 -0.066 0.000 0.850 178 R HN 0.428 nan 8.270 nan 0.000 0.433 179 Y N 0.766 121.057 120.300 -0.014 0.000 2.420 179 Y HA 0.019 4.569 4.550 -0.001 0.000 0.292 179 Y C 2.073 177.943 175.900 -0.051 0.000 1.119 179 Y CA 0.980 59.044 58.100 -0.060 0.000 1.229 179 Y CB -0.369 38.069 38.460 -0.036 0.000 1.026 179 Y HN 0.179 nan 8.280 nan 0.000 0.554 180 N N 0.095 118.856 118.700 0.101 0.000 2.061 180 N HA -0.182 4.557 4.740 -0.001 0.000 0.193 180 N C 1.515 177.034 175.510 0.015 0.000 1.030 180 N CA 1.719 54.809 53.050 0.067 0.000 0.856 180 N CB -0.132 38.420 38.487 0.110 0.000 1.023 180 N HN 0.200 nan 8.380 nan 0.000 0.424 181 E N 0.280 120.439 120.200 -0.068 0.000 2.474 181 E HA 0.036 4.385 4.350 -0.001 0.000 0.195 181 E C -0.358 176.244 176.600 0.003 0.000 1.039 181 E CA -0.094 56.278 56.400 -0.047 0.000 0.881 181 E CB -0.130 29.492 29.700 -0.130 0.000 0.970 181 E HN 0.386 nan 8.360 nan 0.000 0.486 182 D N -0.592 119.764 120.400 -0.073 0.000 2.346 182 D HA -0.031 4.608 4.640 -0.001 0.000 0.236 182 D C 0.566 176.839 176.300 -0.046 0.000 1.259 182 D CA 0.530 54.389 54.000 -0.235 0.000 0.898 182 D CB 0.704 41.319 40.800 -0.309 0.000 1.178 182 D HN -0.242 nan 8.370 nan 0.000 0.457 183 S N -0.398 115.279 115.700 -0.037 0.000 2.650 183 S HA 0.197 4.666 4.470 -0.001 0.000 0.240 183 S C 0.618 175.246 174.600 0.046 0.000 1.007 183 S CA -0.286 57.942 58.200 0.048 0.000 0.984 183 S CB 0.023 63.270 63.200 0.077 0.000 0.910 183 S HN 0.337 nan 8.310 nan 0.000 0.509 184 R N 0.780 121.290 120.500 0.016 0.000 2.543 184 R HA 0.294 4.634 4.340 -0.001 0.000 0.323 184 R C -0.927 175.395 176.300 0.036 0.000 1.002 184 R CA -0.004 56.107 56.100 0.019 0.000 1.106 184 R CB 0.502 30.806 30.300 0.007 0.000 1.280 184 R HN 0.115 nan 8.270 nan 0.000 0.549 185 D N -0.122 120.323 120.400 0.075 0.000 2.602 185 D HA 0.148 4.787 4.640 -0.001 0.000 0.245 185 D C -0.296 176.105 176.300 0.168 0.000 1.325 185 D CA -0.441 53.617 54.000 0.097 0.000 0.952 185 D CB 0.727 41.591 40.800 0.108 0.000 1.317 185 D HN -0.054 nan 8.370 nan 0.000 0.577 186 H N 1.833 120.915 119.070 0.021 0.000 1.774 186 H HA 0.383 4.938 4.556 -0.002 0.000 0.264 186 H C 1.133 176.477 175.328 0.027 0.000 1.770 186 H CA 0.976 57.038 56.048 0.023 0.000 1.381 186 H CB -0.252 29.522 29.762 0.019 0.000 1.758 186 H HN 0.493 nan 8.280 nan 0.000 0.556 187 G N 0.550 109.394 108.800 0.072 0.000 2.472 187 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.232 187 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.232 187 G C 0.478 175.400 174.900 0.036 0.000 1.029 187 G CA 0.306 45.413 45.100 0.013 0.000 0.882 187 G HN 0.617 nan 8.290 nan 0.000 0.455 188 K N 2.401 122.815 120.400 0.024 0.000 2.525 188 K HA -0.006 4.313 4.320 -0.001 0.000 0.192 188 K C 1.569 178.185 176.600 0.027 0.000 1.029 188 K CA 0.142 56.450 56.287 0.034 0.000 1.029 188 K CB 0.093 32.617 32.500 0.040 0.000 0.814 188 K HN 0.369 nan 8.250 nan 0.000 0.503 189 K N 2.324 122.740 120.400 0.026 0.000 2.512 189 K HA -0.218 4.101 4.320 -0.001 0.000 0.227 189 K C 1.197 177.804 176.600 0.012 0.000 0.699 189 K CA 1.514 57.814 56.287 0.023 0.000 0.890 189 K CB -0.904 31.613 32.500 0.029 0.000 0.354 189 K HN 0.309 nan 8.250 nan 0.000 0.998 190 E N 1.178 121.382 120.200 0.007 0.000 2.442 190 E HA -0.184 4.165 4.350 -0.001 0.000 0.210 190 E C 1.604 178.178 176.600 -0.043 0.000 1.239 190 E CA 0.327 56.721 56.400 -0.010 0.000 0.976 190 E CB -0.062 29.637 29.700 -0.002 0.000 0.947 190 E HN 0.244 nan 8.360 nan 0.000 0.590 191 R N -1.079 119.403 120.500 -0.030 0.000 2.725 191 R HA 0.038 4.377 4.340 -0.001 0.000 0.207 191 R C 1.760 178.055 176.300 -0.009 0.000 0.924 191 R CA -0.156 55.918 56.100 -0.044 0.000 1.098 191 R CB 0.006 30.271 30.300 -0.058 0.000 1.602 191 R HN 0.044 nan 8.270 nan 0.000 0.615 192 M N 1.794 121.400 119.600 0.010 0.000 2.180 192 M HA -0.034 4.445 4.480 -0.001 0.000 0.260 192 M C 2.076 178.401 176.300 0.042 0.000 1.071 192 M CA 2.306 57.623 55.300 0.028 0.000 1.096 192 M CB -0.901 31.722 32.600 0.038 0.000 1.276 192 M HN 0.274 nan 8.290 nan 0.000 0.426 193 A N -0.661 122.186 122.820 0.045 0.000 1.883 193 A HA -0.391 3.928 4.320 -0.001 0.000 0.222 193 A C 2.070 179.692 177.584 0.064 0.000 1.339 193 A CA 3.030 55.102 52.037 0.058 0.000 0.692 193 A CB -1.509 17.517 19.000 0.043 0.000 0.845 193 A HN 0.665 nan 8.150 nan 0.000 0.467 194 Q N -0.418 119.408 119.800 0.042 0.000 2.268 194 Q HA -0.193 4.146 4.340 -0.001 0.000 0.213 194 Q C 1.736 177.770 176.000 0.057 0.000 0.995 194 Q CA 2.115 57.944 55.803 0.043 0.000 0.901 194 Q CB -0.434 28.313 28.738 0.015 0.000 0.921 194 Q HN 0.738 nan 8.270 nan 0.000 0.421 195 L N -0.028 121.222 121.223 0.044 0.000 1.947 195 L HA -0.092 4.247 4.340 -0.001 0.000 0.211 195 L C 0.540 177.451 176.870 0.067 0.000 1.098 195 L CA 0.941 55.799 54.840 0.030 0.000 0.767 195 L CB -0.698 41.355 42.059 -0.009 0.000 0.891 195 L HN 0.413 nan 8.230 nan 0.000 0.436 196 N N 1.055 119.812 118.700 0.094 0.000 2.381 196 N HA 0.053 4.792 4.740 -0.001 0.000 0.288 196 N C -0.532 175.170 175.510 0.320 0.000 1.346 196 N CA 0.306 53.507 53.050 0.252 0.000 0.970 196 N CB 0.052 38.724 38.487 0.308 0.000 1.351 196 N HN 0.403 nan 8.380 nan 0.000 0.488 197 S N 0.290 116.246 115.700 0.427 0.000 2.703 197 S HA 0.004 4.473 4.470 -0.001 0.000 0.270 197 S C -1.158 173.620 174.600 0.297 0.000 0.972 197 S CA -1.228 57.157 58.200 0.310 0.000 0.949 197 S CB 0.473 63.784 63.200 0.185 0.000 1.209 197 S HN 0.632 nan 8.310 nan 0.000 0.464 198 Q N 0.499 120.417 119.800 0.197 0.000 2.454 198 Q HA 0.376 4.715 4.340 -0.001 0.000 0.247 198 Q C 0.023 176.128 176.000 0.175 0.000 1.028 198 Q CA 0.411 56.308 55.803 0.157 0.000 0.910 198 Q CB 0.106 28.898 28.738 0.090 0.000 1.276 198 Q HN 0.695 nan 8.270 nan 0.000 0.489 199 N N 0.012 118.830 118.700 0.197 0.000 2.782 199 N HA -0.182 4.557 4.740 -0.001 0.000 0.251 199 N C -0.448 175.384 175.510 0.537 0.000 1.101 199 N CA 0.975 54.248 53.050 0.371 0.000 0.764 199 N CB -1.284 37.331 38.487 0.214 0.000 1.122 199 N HN 0.729 nan 8.380 nan 0.000 0.561 200 G N -0.941 108.125 108.800 0.443 0.000 3.107 200 G HA2 0.390 4.349 3.960 -0.001 0.000 0.233 200 G HA3 0.390 4.349 3.960 -0.001 0.000 0.233 200 G C 0.676 175.723 174.900 0.245 0.000 1.168 200 G CA 0.092 45.398 45.100 0.343 0.000 0.801 200 G HN 0.218 nan 8.290 nan 0.000 0.605 201 V N -0.621 119.253 119.914 -0.066 0.000 2.876 201 V HA -0.133 3.986 4.120 -0.001 0.000 0.265 201 V C 1.218 176.911 176.094 -0.668 0.000 1.135 201 V CA 2.024 64.065 62.300 -0.431 0.000 1.152 201 V CB -0.615 30.787 31.823 -0.700 0.000 0.727 201 V HN 0.528 nan 8.190 nan 0.000 0.511 202 W N -1.703 119.578 121.300 -0.031 0.000 2.991 202 W HA 0.403 5.062 4.660 -0.002 0.000 0.391 202 W C 2.105 178.515 176.519 -0.180 0.000 1.054 202 W CA 0.242 57.530 57.345 -0.094 0.000 1.856 202 W CB 0.255 29.672 29.460 -0.071 0.000 1.132 202 W HN 0.054 nan 8.180 nan 0.000 0.601 203 S N -0.328 115.250 115.700 -0.203 0.000 2.539 203 S HA 0.049 4.518 4.470 -0.001 0.000 0.221 203 S C 0.486 174.734 174.600 -0.586 0.000 0.987 203 S CA -0.317 57.578 58.200 -0.509 0.000 0.929 203 S CB -0.236 62.352 63.200 -1.020 0.000 0.832 203 S HN 0.172 nan 8.310 nan 0.000 0.492 204 C N 3.639 122.714 119.300 -0.375 0.000 2.322 204 C HA 0.506 4.966 4.460 -0.001 0.000 0.343 204 C C 1.851 176.793 174.990 -0.081 0.000 1.190 204 C CA -0.009 58.878 59.018 -0.218 0.000 1.704 204 C CB -0.752 26.887 27.740 -0.168 0.000 2.293 204 C HN 0.609 nan 8.230 nan 0.000 0.523 205 T N 2.112 116.648 114.554 -0.030 0.000 3.188 205 T HA 0.146 4.495 4.350 -0.001 0.000 0.250 205 T C 0.748 175.556 174.700 0.180 0.000 1.077 205 T CA -0.146 61.988 62.100 0.055 0.000 0.967 205 T CB -0.647 68.236 68.868 0.025 0.000 1.006 205 T HN 1.056 nan 8.240 nan 0.000 0.552 206 F N 0.600 120.536 119.950 -0.024 0.000 3.071 206 F HA -0.309 4.218 4.527 -0.001 0.000 0.295 206 F C 0.787 176.591 175.800 0.005 0.000 0.919 206 F CA -0.437 57.557 58.000 -0.009 0.000 1.050 206 F CB -1.576 37.417 39.000 -0.011 0.000 1.040 206 F HN 0.095 nan 8.300 nan 0.000 0.692 207 V N 0.230 120.314 119.914 0.283 0.000 2.469 207 V HA -0.216 3.904 4.120 -0.001 0.000 0.251 207 V C 2.163 178.410 176.094 0.256 0.000 1.064 207 V CA 2.236 64.651 62.300 0.191 0.000 1.066 207 V CB -0.930 30.974 31.823 0.134 0.000 0.667 207 V HN 1.144 nan 8.190 nan 0.000 0.461 208 G N -1.650 107.361 108.800 0.352 0.000 2.155 208 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.257 208 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.257 208 G C 0.633 175.698 174.900 0.275 0.000 0.983 208 G CA 0.615 45.924 45.100 0.350 0.000 0.676 208 G HN 0.480 nan 8.290 nan 0.000 0.528 209 Y N 1.062 121.410 120.300 0.079 0.000 2.314 209 Y HA -0.071 4.478 4.550 -0.001 0.000 0.293 209 Y C 2.975 178.891 175.900 0.026 0.000 1.129 209 Y CA 1.338 59.465 58.100 0.045 0.000 1.201 209 Y CB -0.936 37.546 38.460 0.037 0.000 0.999 209 Y HN 0.800 nan 8.280 nan 0.000 0.541 210 C N -1.295 118.053 119.300 0.080 0.000 2.367 210 C HA -0.215 4.244 4.460 -0.001 0.000 0.276 210 C C 2.715 177.670 174.990 -0.058 0.000 1.195 210 C CA 1.421 60.403 59.018 -0.060 0.000 1.756 210 C CB -1.598 26.119 27.740 -0.038 0.000 2.046 210 C HN 0.469 nan 8.230 nan 0.000 0.453 211 S N 1.036 116.741 115.700 0.009 0.000 2.584 211 S HA -0.101 4.368 4.470 -0.001 0.000 0.240 211 S C 1.707 176.275 174.600 -0.053 0.000 0.975 211 S CA 1.562 59.754 58.200 -0.014 0.000 0.949 211 S CB -0.521 62.701 63.200 0.036 0.000 0.761 211 S HN 0.821 nan 8.310 nan 0.000 0.536 212 E N 0.835 121.038 120.200 0.005 0.000 2.340 212 E HA -0.002 4.347 4.350 -0.001 0.000 0.194 212 E C 1.532 178.109 176.600 -0.038 0.000 0.996 212 E CA 0.553 56.983 56.400 0.050 0.000 0.869 212 E CB 0.207 30.104 29.700 0.327 0.000 0.835 212 E HN 0.383 nan 8.360 nan 0.000 0.493 213 V N -1.291 118.523 119.914 -0.166 0.000 3.523 213 V HA 0.193 4.312 4.120 -0.001 0.000 0.255 213 V C 1.349 177.392 176.094 -0.086 0.000 1.226 213 V CA -0.124 62.076 62.300 -0.166 0.000 1.092 213 V CB -0.750 30.869 31.823 -0.341 0.000 0.817 213 V HN 0.287 nan 8.190 nan 0.000 0.458 214 C N 6.081 125.326 119.300 -0.092 0.000 2.262 214 C HA 0.085 4.544 4.460 -0.001 0.000 0.410 214 C C 0.635 175.666 174.990 0.067 0.000 1.495 214 C CA -0.169 58.832 59.018 -0.028 0.000 1.410 214 C CB -0.228 27.492 27.740 -0.033 0.000 2.542 214 C HN 0.504 nan 8.230 nan 0.000 0.624 215 P HA -0.148 nan 4.420 nan 0.000 0.219 215 P C 0.813 178.199 177.300 0.143 0.000 1.146 215 P CA 1.726 64.889 63.100 0.105 0.000 0.808 215 P CB 0.048 31.774 31.700 0.044 0.000 0.779 216 K N -2.254 118.224 120.400 0.129 0.000 2.358 216 K HA 0.062 4.381 4.320 -0.001 0.000 0.197 216 K C -0.181 176.522 176.600 0.171 0.000 1.025 216 K CA -0.281 56.066 56.287 0.099 0.000 1.104 216 K CB -0.490 32.036 32.500 0.045 0.000 0.855 216 K HN 0.152 nan 8.250 nan 0.000 0.531 217 H N -0.420 118.645 119.070 -0.009 0.000 2.827 217 H HA -0.114 4.441 4.556 -0.002 0.000 0.330 217 H C 1.123 176.431 175.328 -0.033 0.000 1.236 217 H CA 0.311 56.352 56.048 -0.011 0.000 1.165 217 H CB -2.351 27.400 29.762 -0.019 0.000 1.532 217 H HN -0.117 nan 8.280 nan 0.000 0.434 218 V N -0.162 119.789 119.914 0.063 0.000 2.238 218 V HA -0.108 4.011 4.120 -0.001 0.000 0.235 218 V C 1.440 177.587 176.094 0.088 0.000 1.037 218 V CA 1.830 64.171 62.300 0.068 0.000 0.991 218 V CB -0.152 31.781 31.823 0.183 0.000 0.638 218 V HN 0.836 nan 8.190 nan 0.000 0.457 219 D N -2.292 118.241 120.400 0.222 0.000 3.218 219 D HA -0.058 4.581 4.640 -0.001 0.000 0.091 219 D C -1.886 174.587 176.300 0.288 0.000 0.670 219 D CA 0.220 54.382 54.000 0.270 0.000 1.258 219 D CB -0.592 40.410 40.800 0.335 0.000 0.873 219 D HN 0.267 nan 8.370 nan 0.000 0.565 220 P HA -0.224 nan 4.420 nan 0.000 0.210 220 P C 1.484 178.726 177.300 -0.097 0.000 1.185 220 P CA 2.193 65.289 63.100 -0.006 0.000 0.924 220 P CB -0.102 31.591 31.700 -0.012 0.000 0.786 221 A N 0.461 123.228 122.820 -0.088 0.000 2.009 221 A HA -0.234 4.085 4.320 -0.001 0.000 0.222 221 A C 2.492 179.876 177.584 -0.333 0.000 1.175 221 A CA 2.961 54.868 52.037 -0.216 0.000 0.651 221 A CB -1.660 17.323 19.000 -0.028 0.000 0.815 221 A HN 0.352 nan 8.150 nan 0.000 0.459 222 A N -1.129 121.633 122.820 -0.097 0.000 2.021 222 A HA 0.427 4.746 4.320 -0.001 0.000 0.216 222 A C 2.365 179.878 177.584 -0.119 0.000 1.163 222 A CA 1.450 53.468 52.037 -0.032 0.000 0.676 222 A CB -0.708 18.387 19.000 0.157 0.000 0.818 222 A HN 0.951 nan 8.150 nan 0.000 0.453 223 A N 0.781 123.471 122.820 -0.216 0.000 1.825 223 A HA -0.046 4.273 4.320 -0.001 0.000 0.214 223 A C 1.998 179.286 177.584 -0.493 0.000 1.206 223 A CA 1.429 53.179 52.037 -0.478 0.000 0.609 223 A CB -0.867 17.768 19.000 -0.609 0.000 0.851 223 A HN 0.430 nan 8.150 nan 0.000 0.445 224 I N -0.378 119.951 120.570 -0.402 0.000 2.103 224 I HA -0.382 3.787 4.170 -0.001 0.000 0.241 224 I C 2.430 178.278 176.117 -0.447 0.000 1.036 224 I CA 1.941 63.005 61.300 -0.393 0.000 1.300 224 I CB -0.579 37.236 38.000 -0.309 0.000 1.010 224 I HN 0.303 nan 8.210 nan 0.000 0.406 225 Q N 0.186 119.713 119.800 -0.455 0.000 2.508 225 Q HA -0.169 4.170 4.340 -0.001 0.000 0.214 225 Q C 1.842 177.685 176.000 -0.261 0.000 0.979 225 Q CA 1.063 56.642 55.803 -0.374 0.000 0.911 225 Q CB -0.265 28.211 28.738 -0.437 0.000 0.969 225 Q HN 0.600 nan 8.270 nan 0.000 0.504 226 Q N -2.067 117.534 119.800 -0.332 0.000 2.392 226 Q HA 0.163 4.502 4.340 -0.001 0.000 0.219 226 Q C 1.705 177.459 176.000 -0.410 0.000 0.895 226 Q CA 0.607 56.246 55.803 -0.273 0.000 0.929 226 Q CB 0.417 29.045 28.738 -0.183 0.000 1.077 226 Q HN 0.454 nan 8.270 nan 0.000 0.532 227 G N 0.780 109.241 108.800 -0.564 0.000 2.511 227 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.217 227 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.217 227 G C 1.257 175.936 174.900 -0.369 0.000 1.133 227 G CA 0.212 45.022 45.100 -0.483 0.000 0.792 227 G HN 0.098 nan 8.290 nan 0.000 0.539 228 K N 0.090 120.243 120.400 -0.411 0.000 1.984 228 K HA -0.005 4.314 4.320 -0.001 0.000 0.209 228 K C 2.536 179.055 176.600 -0.135 0.000 1.046 228 K CA 1.076 57.103 56.287 -0.433 0.000 0.934 228 K CB -0.367 31.887 32.500 -0.409 0.000 0.717 228 K HN 0.121 nan 8.250 nan 0.000 0.438 229 V N 2.065 121.932 119.914 -0.078 0.000 2.527 229 V HA -0.261 3.858 4.120 -0.001 0.000 0.255 229 V C 2.068 178.179 176.094 0.029 0.000 1.081 229 V CA 1.707 64.012 62.300 0.008 0.000 1.092 229 V CB -0.479 31.352 31.823 0.014 0.000 0.673 229 V HN 0.314 nan 8.190 nan 0.000 0.470 230 E N -0.236 119.959 120.200 -0.008 0.000 2.035 230 E HA -0.069 4.280 4.350 -0.001 0.000 0.191 230 E C 2.464 179.105 176.600 0.067 0.000 0.966 230 E CA 1.295 57.712 56.400 0.029 0.000 0.823 230 E CB -0.995 28.716 29.700 0.018 0.000 0.791 230 E HN 0.504 nan 8.360 nan 0.000 0.459 231 S N 1.085 116.804 115.700 0.031 0.000 2.407 231 S HA -0.232 4.237 4.470 -0.001 0.000 0.235 231 S C 2.185 176.981 174.600 0.327 0.000 1.036 231 S CA 2.121 60.402 58.200 0.135 0.000 1.013 231 S CB -0.233 62.979 63.200 0.019 0.000 0.820 231 S HN 0.207 nan 8.310 nan 0.000 0.476 232 S N 1.058 116.957 115.700 0.332 0.000 2.344 232 S HA -0.093 4.376 4.470 -0.001 0.000 0.217 232 S C 1.871 176.613 174.600 0.236 0.000 1.033 232 S CA 1.506 59.932 58.200 0.375 0.000 1.017 232 S CB -0.591 62.798 63.200 0.316 0.000 0.941 232 S HN 0.705 nan 8.310 nan 0.000 0.430 233 K N 0.587 121.092 120.400 0.175 0.000 2.286 233 K HA -0.112 4.207 4.320 -0.001 0.000 0.203 233 K C 0.510 177.219 176.600 0.182 0.000 1.045 233 K CA 1.095 57.473 56.287 0.151 0.000 0.935 233 K CB -0.332 32.231 32.500 0.105 0.000 0.737 233 K HN 0.359 nan 8.250 nan 0.000 0.460 234 D N -0.569 119.958 120.400 0.211 0.000 2.885 234 D HA 0.016 4.655 4.640 -0.001 0.000 0.234 234 D C -0.185 176.312 176.300 0.328 0.000 1.129 234 D CA 0.206 54.332 54.000 0.211 0.000 0.991 234 D CB -0.197 40.718 40.800 0.192 0.000 1.137 234 D HN 0.031 nan 8.370 nan 0.000 0.459 235 F N -0.303 119.681 119.950 0.057 0.000 1.796 235 F HA 0.093 4.619 4.527 -0.002 0.000 0.233 235 F C 1.151 176.963 175.800 0.019 0.000 1.242 235 F CA -0.439 57.578 58.000 0.029 0.000 1.308 235 F CB -0.520 38.488 39.000 0.013 0.000 1.920 235 F HN -0.023 nan 8.300 nan 0.000 0.237 236 L N 1.267 122.642 121.223 0.254 0.000 2.740 236 L HA 0.001 4.340 4.340 -0.001 0.000 0.242 236 L C 0.907 177.819 176.870 0.070 0.000 1.175 236 L CA 1.372 56.289 54.840 0.129 0.000 0.859 236 L CB -0.959 41.176 42.059 0.127 0.000 0.992 236 L HN 0.309 nan 8.230 nan 0.000 0.454 237 I N -0.605 120.004 120.570 0.066 0.000 3.039 237 I HA 0.204 4.373 4.170 -0.001 0.000 0.270 237 I C 1.931 178.048 176.117 0.000 0.000 1.150 237 I CA 0.978 62.301 61.300 0.038 0.000 1.448 237 I CB -0.340 37.693 38.000 0.055 0.000 1.197 237 I HN 0.250 nan 8.210 nan 0.000 0.450 238 A N -1.200 121.601 122.820 -0.033 0.000 2.630 238 A HA 0.342 4.661 4.320 -0.001 0.000 0.290 238 A C 1.285 178.776 177.584 -0.155 0.000 1.267 238 A CA 0.149 52.137 52.037 -0.081 0.000 0.950 238 A CB -0.575 18.376 19.000 -0.083 0.000 1.144 238 A HN 0.207 nan 8.150 nan 0.000 0.527 239 T N 0.159 114.632 114.554 -0.135 0.000 3.054 239 T HA 0.273 4.622 4.350 -0.001 0.000 0.255 239 T C 0.593 175.248 174.700 -0.074 0.000 1.035 239 T CA 0.690 62.695 62.100 -0.158 0.000 0.941 239 T CB -0.320 68.469 68.868 -0.132 0.000 1.026 239 T HN 0.600 nan 8.240 nan 0.000 0.533 240 L N -1.650 119.543 121.223 -0.050 0.000 3.447 240 L HA 0.557 4.897 4.340 -0.001 0.000 0.353 240 L C 1.018 177.875 176.870 -0.021 0.000 1.338 240 L CA -0.531 54.293 54.840 -0.027 0.000 0.899 240 L CB -0.175 41.879 42.059 -0.009 0.000 1.332 240 L HN -0.136 nan 8.230 nan 0.000 0.608 241 K N 2.094 122.476 120.400 -0.031 0.000 2.056 241 K HA 0.203 4.522 4.320 -0.001 0.000 0.205 241 K C -0.806 175.782 176.600 -0.020 0.000 1.035 241 K CA 0.804 57.078 56.287 -0.022 0.000 0.955 241 K CB -0.591 31.894 32.500 -0.025 0.000 0.769 241 K HN 0.197 nan 8.250 nan 0.000 0.447 242 P HA -0.075 nan 4.420 nan 0.000 0.234 242 P C -0.547 176.743 177.300 -0.017 0.000 1.162 242 P CA 0.389 63.476 63.100 -0.021 0.000 0.759 242 P CB -0.082 31.602 31.700 -0.027 0.000 0.813 243 R N 0.000 120.490 120.500 -0.016 0.000 2.786 243 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 243 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 243 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535