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 1ht1_1_B DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG HVVIAGDGQA TLGNTVMKGN VKKVRRLYND KVIAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LVKAAVELAK DWRTDRMLRK LEALLAVADE DATA SEQUENCE TASLIITGNG DVVQPENDLI AIGSGGPYAQ AAARALLENT ELSAREIAEK DATA SEQUENCE ALDIAGDICI YTNHFHTIEE LSYK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.716 174.700 0.027 0.000 1.109 1 T CA 0.000 62.121 62.100 0.034 0.000 1.349 1 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 2 T N 2.891 117.455 114.554 0.017 0.000 3.109 2 T HA 0.581 4.931 4.350 -0.000 0.000 0.311 2 T C -1.026 173.672 174.700 -0.002 0.000 1.011 2 T CA -0.714 61.391 62.100 0.009 0.000 1.026 2 T CB 0.859 69.745 68.868 0.030 0.000 1.047 2 T HN 0.694 nan 8.240 nan 0.000 0.448 3 I N 3.556 124.118 120.570 -0.014 0.000 2.378 3 I HA 0.566 4.736 4.170 -0.000 0.000 0.291 3 I C -0.381 175.728 176.117 -0.013 0.000 0.992 3 I CA -1.003 60.291 61.300 -0.010 0.000 1.154 3 I CB 1.629 39.628 38.000 -0.002 0.000 1.315 3 I HN 0.361 nan 8.210 nan 0.000 0.448 4 V N 4.720 124.623 119.914 -0.019 0.000 2.483 4 V HA 0.469 4.589 4.120 -0.000 0.000 0.297 4 V C -0.060 176.021 176.094 -0.021 0.000 1.027 4 V CA -0.531 61.755 62.300 -0.023 0.000 0.855 4 V CB 1.945 33.746 31.823 -0.035 0.000 0.995 4 V HN 0.816 nan 8.190 nan 0.000 0.424 5 S N 3.846 119.539 115.700 -0.011 0.000 2.502 5 S HA 0.893 5.363 4.470 -0.000 0.000 0.304 5 S C -0.848 173.753 174.600 0.001 0.000 1.097 5 S CA -0.359 57.838 58.200 -0.006 0.000 1.045 5 S CB 1.571 64.771 63.200 -0.001 0.000 1.019 5 S HN 0.505 nan 8.310 nan 0.000 0.481 6 V N 4.128 124.047 119.914 0.008 0.000 3.141 6 V HA 0.737 4.857 4.120 -0.000 0.000 0.312 6 V C -0.396 175.724 176.094 0.044 0.000 1.157 6 V CA -1.058 61.254 62.300 0.020 0.000 1.041 6 V CB 2.270 34.101 31.823 0.013 0.000 1.071 6 V HN 0.870 nan 8.190 nan 0.000 0.441 7 R N 1.741 122.274 120.500 0.056 0.000 2.549 7 R HA 0.595 4.934 4.340 -0.000 0.000 0.291 7 R C -1.342 175.008 176.300 0.082 0.000 1.164 7 R CA -0.563 55.592 56.100 0.093 0.000 0.973 7 R CB 1.486 31.843 30.300 0.095 0.000 1.210 7 R HN 0.858 nan 8.270 nan 0.000 0.422 8 R N 3.233 123.788 120.500 0.093 0.000 2.566 8 R HA 0.220 4.560 4.340 -0.000 0.000 0.271 8 R C -0.985 175.311 176.300 -0.007 0.000 1.071 8 R CA -0.627 55.499 56.100 0.043 0.000 0.915 8 R CB 1.205 31.526 30.300 0.036 0.000 1.228 8 R HN 0.825 nan 8.270 nan 0.000 0.449 9 N N 1.744 120.393 118.700 -0.085 0.000 2.667 9 N HA -0.182 4.558 4.740 -0.000 0.000 0.263 9 N C 0.295 175.545 175.510 -0.434 0.000 1.038 9 N CA 1.531 54.456 53.050 -0.208 0.000 0.749 9 N CB -1.172 37.209 38.487 -0.176 0.000 0.892 9 N HN 1.064 nan 8.380 nan 0.000 0.546 10 G N 0.057 108.561 108.800 -0.493 0.000 2.341 10 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.292 10 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.292 10 G C -0.528 173.958 174.900 -0.691 0.000 1.021 10 G CA 0.791 45.237 45.100 -1.090 0.000 0.905 10 G HN 0.872 nan 8.290 nan 0.000 0.508 11 H N -1.906 117.135 119.070 -0.049 0.000 2.877 11 H HA 0.627 5.183 4.556 -0.000 0.000 0.347 11 H C -0.620 174.823 175.328 0.192 0.000 1.042 11 H CA -0.422 55.704 56.048 0.130 0.000 1.276 11 H CB 1.857 31.634 29.762 0.026 0.000 1.681 11 H HN 0.408 nan 8.280 nan 0.000 0.521 12 V N 4.402 124.507 119.914 0.317 0.000 2.735 12 V HA 0.814 4.934 4.120 -0.000 0.000 0.310 12 V C -0.744 175.393 176.094 0.071 0.000 1.061 12 V CA -0.572 61.823 62.300 0.158 0.000 0.913 12 V CB 1.808 33.690 31.823 0.098 0.000 1.005 12 V HN 0.626 nan 8.190 nan 0.000 0.428 13 V N 4.391 124.325 119.914 0.033 0.000 3.181 13 V HA 0.744 4.864 4.120 -0.000 0.000 0.308 13 V C -1.198 174.890 176.094 -0.011 0.000 1.214 13 V CA -0.788 61.511 62.300 -0.003 0.000 1.053 13 V CB 2.253 34.062 31.823 -0.023 0.000 1.069 13 V HN 0.817 nan 8.190 nan 0.000 0.441 14 I N 1.308 121.864 120.570 -0.023 0.000 2.571 14 I HA 0.817 4.987 4.170 -0.000 0.000 0.289 14 I C -0.232 175.866 176.117 -0.032 0.000 1.115 14 I CA -0.602 60.686 61.300 -0.020 0.000 1.045 14 I CB 1.929 39.921 38.000 -0.013 0.000 1.238 14 I HN 1.130 nan 8.210 nan 0.000 0.424 15 A N 4.094 126.890 122.820 -0.040 0.000 2.454 15 A HA 1.014 5.334 4.320 -0.000 0.000 0.302 15 A C -0.527 177.039 177.584 -0.031 0.000 1.079 15 A CA -0.549 51.452 52.037 -0.060 0.000 0.731 15 A CB 2.033 20.954 19.000 -0.132 0.000 1.299 15 A HN 0.845 nan 8.150 nan 0.000 0.413 16 G N 0.273 109.075 108.800 0.004 0.000 2.684 16 G HA2 0.606 4.566 3.960 -0.000 0.000 0.290 16 G HA3 0.606 4.566 3.960 -0.000 0.000 0.290 16 G C -1.445 173.534 174.900 0.133 0.000 1.425 16 G CA -0.213 44.913 45.100 0.044 0.000 0.822 16 G HN 0.889 nan 8.290 nan 0.000 0.482 17 D N -1.366 119.116 120.400 0.136 0.000 2.549 17 D HA 0.544 5.184 4.640 -0.000 0.000 0.270 17 D C 0.672 177.112 176.300 0.234 0.000 1.181 17 D CA -0.249 53.868 54.000 0.196 0.000 1.070 17 D CB 1.747 42.615 40.800 0.113 0.000 1.154 17 D HN 0.716 nan 8.370 nan 0.000 0.602 18 G N -0.950 108.023 108.800 0.288 0.000 3.863 18 G HA2 0.055 4.015 3.960 -0.000 0.000 0.290 18 G HA3 0.055 4.015 3.960 -0.000 0.000 0.290 18 G C 0.111 175.016 174.900 0.008 0.000 1.018 18 G CA -0.327 44.872 45.100 0.164 0.000 0.824 18 G HN 0.468 nan 8.290 nan 0.000 0.507 19 Q N 1.001 120.823 119.800 0.037 0.000 2.267 19 Q HA 0.645 4.985 4.340 -0.000 0.000 0.255 19 Q C -0.573 175.441 176.000 0.023 0.000 0.923 19 Q CA -0.448 55.370 55.803 0.024 0.000 0.925 19 Q CB 1.295 30.064 28.738 0.053 0.000 1.195 19 Q HN 0.167 nan 8.270 nan 0.000 0.417 20 A N 3.524 126.353 122.820 0.014 0.000 2.318 20 A HA 0.656 4.976 4.320 -0.000 0.000 0.317 20 A C -0.814 176.795 177.584 0.041 0.000 1.159 20 A CA -0.529 51.518 52.037 0.017 0.000 0.799 20 A CB 1.628 20.630 19.000 0.003 0.000 1.194 20 A HN 0.730 nan 8.150 nan 0.000 0.479 21 T N 1.814 116.404 114.554 0.060 0.000 2.885 21 T HA 0.648 4.998 4.350 -0.000 0.000 0.285 21 T C -0.821 173.914 174.700 0.059 0.000 1.019 21 T CA -0.327 61.830 62.100 0.095 0.000 1.010 21 T CB 1.394 70.398 68.868 0.227 0.000 1.022 21 T HN 0.595 nan 8.240 nan 0.000 0.466 22 L N 2.148 123.408 121.223 0.062 0.000 2.457 22 L HA 0.573 4.913 4.340 -0.000 0.000 0.266 22 L C 0.732 177.636 176.870 0.055 0.000 0.979 22 L CA 0.366 55.230 54.840 0.041 0.000 0.857 22 L CB 0.337 42.413 42.059 0.028 0.000 1.213 22 L HN 0.965 nan 8.230 nan 0.000 0.418 23 G N 3.966 112.801 108.800 0.059 0.000 2.601 23 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.306 23 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.306 23 G C 0.464 175.430 174.900 0.110 0.000 1.172 23 G CA 0.523 45.664 45.100 0.068 0.000 0.966 23 G HN 0.635 nan 8.290 nan 0.000 0.542 24 N N 2.056 120.802 118.700 0.077 0.000 2.282 24 N HA 0.315 5.055 4.740 -0.000 0.000 0.240 24 N C 0.305 175.841 175.510 0.043 0.000 1.182 24 N CA 1.096 54.186 53.050 0.067 0.000 0.874 24 N CB 1.039 39.550 38.487 0.040 0.000 1.126 24 N HN 1.085 nan 8.380 nan 0.000 0.516 25 T N -3.054 111.531 114.554 0.051 0.000 2.896 25 T HA 0.512 4.862 4.350 -0.000 0.000 0.297 25 T C -0.300 174.425 174.700 0.041 0.000 1.108 25 T CA -0.646 61.474 62.100 0.033 0.000 1.004 25 T CB 1.929 70.810 68.868 0.022 0.000 1.159 25 T HN -0.236 nan 8.240 nan 0.000 0.499 26 V N 3.816 123.746 119.914 0.027 0.000 2.488 26 V HA 0.266 4.386 4.120 -0.000 0.000 0.277 26 V C 1.504 177.607 176.094 0.014 0.000 1.046 26 V CA -0.530 61.785 62.300 0.026 0.000 0.986 26 V CB 0.900 32.731 31.823 0.014 0.000 0.989 26 V HN 1.066 nan 8.190 nan 0.000 0.475 27 M N 3.632 123.240 119.600 0.014 0.000 2.299 27 M HA 0.196 4.676 4.480 -0.000 0.000 0.264 27 M C 0.880 177.174 176.300 -0.009 0.000 1.095 27 M CA 1.505 56.808 55.300 0.005 0.000 1.165 27 M CB 0.341 32.946 32.600 0.009 0.000 1.349 27 M HN 0.602 nan 8.290 nan 0.000 0.446 28 K N -1.101 119.288 120.400 -0.018 0.000 2.469 28 K HA 0.424 4.744 4.320 -0.000 0.000 0.254 28 K C -0.156 176.403 176.600 -0.068 0.000 0.939 28 K CA -0.216 56.042 56.287 -0.047 0.000 0.812 28 K CB 1.889 34.361 32.500 -0.047 0.000 1.301 28 K HN 0.124 nan 8.250 nan 0.000 0.433 29 G N 1.564 110.293 108.800 -0.118 0.000 3.228 29 G HA2 0.022 3.982 3.960 -0.000 0.000 0.245 29 G HA3 0.022 3.982 3.960 -0.000 0.000 0.245 29 G C -0.098 174.592 174.900 -0.351 0.000 1.051 29 G CA -0.275 44.737 45.100 -0.146 0.000 0.809 29 G HN 0.788 nan 8.290 nan 0.000 0.531 30 N N 0.000 118.400 118.700 -0.501 0.000 2.610 30 N HA 0.238 4.978 4.740 -0.000 0.000 0.307 30 N C -0.714 174.439 175.510 -0.595 0.000 1.813 30 N CA -0.443 51.933 53.050 -1.123 0.000 0.901 30 N CB 1.411 39.243 38.487 -1.092 0.000 1.354 30 N HN -0.141 nan 8.380 nan 0.000 0.491 31 V N 1.135 120.903 119.914 -0.243 0.000 2.521 31 V HA 0.039 4.159 4.120 -0.000 0.000 0.286 31 V C 0.739 176.901 176.094 0.112 0.000 1.034 31 V CA -0.234 62.044 62.300 -0.036 0.000 1.045 31 V CB 0.721 32.537 31.823 -0.012 0.000 0.974 31 V HN 0.405 nan 8.190 nan 0.000 0.480 32 K N 4.723 125.226 120.400 0.172 0.000 2.338 32 K HA 0.194 4.514 4.320 -0.000 0.000 0.290 32 K C 0.684 177.419 176.600 0.224 0.000 1.069 32 K CA -0.015 56.420 56.287 0.248 0.000 0.941 32 K CB 0.261 32.897 32.500 0.226 0.000 1.023 32 K HN 0.625 nan 8.250 nan 0.000 0.477 33 K N 2.201 122.699 120.400 0.163 0.000 2.374 33 K HA 0.134 4.454 4.320 -0.000 0.000 0.202 33 K C -0.695 176.023 176.600 0.197 0.000 1.040 33 K CA -0.125 56.194 56.287 0.054 0.000 1.085 33 K CB 1.100 33.513 32.500 -0.145 0.000 0.873 33 K HN 0.216 nan 8.250 nan 0.000 0.539 34 V N 3.195 123.212 119.914 0.171 0.000 2.447 34 V HA 0.301 4.421 4.120 -0.000 0.000 0.292 34 V C -0.136 175.979 176.094 0.035 0.000 1.021 34 V CA -0.949 61.411 62.300 0.099 0.000 0.850 34 V CB 1.301 33.148 31.823 0.041 0.000 1.005 34 V HN 0.227 nan 8.190 nan 0.000 0.426 35 R N 3.930 124.387 120.500 -0.071 0.000 2.936 35 R HA 0.782 5.122 4.340 -0.000 0.000 0.218 35 R C -0.634 175.554 176.300 -0.187 0.000 1.528 35 R CA -1.098 54.915 56.100 -0.145 0.000 1.005 35 R CB 1.211 31.358 30.300 -0.255 0.000 2.099 35 R HN 0.382 nan 8.270 nan 0.000 0.527 36 R N -0.373 120.007 120.500 -0.201 0.000 2.836 36 R HA 0.629 4.969 4.340 -0.000 0.000 0.269 36 R C -0.756 175.445 176.300 -0.165 0.000 1.010 36 R CA -0.742 55.269 56.100 -0.148 0.000 0.930 36 R CB 2.009 32.260 30.300 -0.083 0.000 1.218 36 R HN 0.434 nan 8.270 nan 0.000 0.473 37 L N -0.306 120.867 121.223 -0.083 0.000 2.485 37 L HA 0.358 4.698 4.340 -0.000 0.000 0.245 37 L C -0.669 176.249 176.870 0.080 0.000 1.137 37 L CA -1.080 53.747 54.840 -0.021 0.000 0.954 37 L CB 0.565 42.635 42.059 0.018 0.000 1.560 37 L HN 0.614 nan 8.230 nan 0.000 0.403 38 Y N 2.913 123.173 120.300 -0.066 0.000 2.993 38 Y HA -0.325 4.225 4.550 -0.000 0.000 0.206 38 Y C 0.333 176.199 175.900 -0.056 0.000 1.256 38 Y CA 0.752 58.809 58.100 -0.072 0.000 0.808 38 Y CB -1.511 36.892 38.460 -0.095 0.000 1.211 38 Y HN 0.712 nan 8.280 nan 0.000 0.417 39 N N 1.788 120.389 118.700 -0.166 0.000 2.667 39 N HA -0.220 4.520 4.740 -0.000 0.000 0.263 39 N C -0.468 174.984 175.510 -0.097 0.000 1.038 39 N CA 1.388 54.334 53.050 -0.175 0.000 0.749 39 N CB -0.954 37.354 38.487 -0.297 0.000 0.892 39 N HN 0.632 nan 8.380 nan 0.000 0.546 40 D N -1.432 118.940 120.400 -0.047 0.000 2.713 40 D HA -0.235 4.405 4.640 -0.000 0.000 0.231 40 D C 0.734 177.034 176.300 -0.001 0.000 1.173 40 D CA 1.252 55.238 54.000 -0.024 0.000 0.628 40 D CB -0.227 40.555 40.800 -0.030 0.000 1.033 40 D HN 0.697 nan 8.370 nan 0.000 0.419 41 K N -1.200 119.225 120.400 0.043 0.000 2.399 41 K HA 0.184 4.504 4.320 -0.000 0.000 0.196 41 K C 0.295 176.942 176.600 0.079 0.000 1.117 41 K CA 0.155 56.492 56.287 0.083 0.000 0.965 41 K CB 1.471 34.088 32.500 0.194 0.000 0.983 41 K HN -0.022 nan 8.250 nan 0.000 0.531 42 V N 4.158 124.128 119.914 0.093 0.000 2.409 42 V HA 0.328 4.448 4.120 -0.000 0.000 0.291 42 V C -0.113 175.986 176.094 0.008 0.000 1.020 42 V CA -0.983 61.350 62.300 0.055 0.000 0.848 42 V CB 1.308 33.185 31.823 0.090 0.000 0.990 42 V HN 0.165 nan 8.190 nan 0.000 0.430 43 I N 2.635 123.193 120.570 -0.020 0.000 2.677 43 I HA 1.014 5.184 4.170 -0.000 0.000 0.305 43 I C 0.017 176.082 176.117 -0.087 0.000 0.988 43 I CA -0.319 60.945 61.300 -0.061 0.000 1.260 43 I CB 1.821 39.794 38.000 -0.045 0.000 1.410 43 I HN 0.653 nan 8.210 nan 0.000 0.523 44 A N 2.492 125.223 122.820 -0.147 0.000 2.601 44 A HA 0.867 5.187 4.320 -0.000 0.000 0.291 44 A C -0.688 176.846 177.584 -0.084 0.000 1.075 44 A CA -0.118 51.825 52.037 -0.156 0.000 0.671 44 A CB 1.085 19.882 19.000 -0.340 0.000 1.277 44 A HN 1.237 nan 8.150 nan 0.000 0.417 45 G N -1.031 107.817 108.800 0.079 0.000 2.725 45 G HA2 1.004 4.964 3.960 -0.000 0.000 0.288 45 G HA3 1.004 4.964 3.960 -0.000 0.000 0.288 45 G C -1.135 174.043 174.900 0.462 0.000 1.399 45 G CA -0.017 45.215 45.100 0.219 0.000 0.859 45 G HN 2.116 nan 8.290 nan 0.000 0.479 46 F N -2.159 117.882 119.950 0.150 0.000 2.799 46 F HA 0.797 5.324 4.527 0.000 0.000 0.316 46 F C -1.036 174.818 175.800 0.090 0.000 1.155 46 F CA -1.572 56.510 58.000 0.137 0.000 0.916 46 F CB 1.182 40.298 39.000 0.193 0.000 1.294 46 F HN 1.051 nan 8.300 nan 0.000 0.447 47 A N 1.792 124.540 122.820 -0.121 0.000 2.310 47 A HA 0.966 5.286 4.320 -0.000 0.000 0.304 47 A C 0.005 177.586 177.584 -0.006 0.000 1.231 47 A CA 0.000 51.913 52.037 -0.206 0.000 0.799 47 A CB 0.389 19.343 19.000 -0.076 0.000 1.162 47 A HN 2.507 nan 8.150 nan 0.000 0.486 48 G N 0.648 109.425 108.800 -0.038 0.000 2.368 48 G HA2 0.529 4.489 3.960 -0.000 0.000 0.269 48 G HA3 0.529 4.489 3.960 -0.000 0.000 0.269 48 G C 0.115 175.161 174.900 0.243 0.000 1.291 48 G CA 0.037 45.232 45.100 0.158 0.000 0.903 48 G HN 1.511 nan 8.290 nan 0.000 0.483 49 G N -0.578 108.356 108.800 0.222 0.000 2.380 49 G HA2 0.443 4.403 3.960 -0.000 0.000 0.242 49 G HA3 0.443 4.403 3.960 -0.000 0.000 0.242 49 G C 1.101 176.170 174.900 0.281 0.000 1.298 49 G CA 0.963 46.176 45.100 0.190 0.000 0.878 49 G HN 0.989 nan 8.290 nan 0.000 0.542 50 T N 2.087 116.789 114.554 0.246 0.000 3.007 50 T HA -0.021 4.329 4.350 -0.000 0.000 0.270 50 T C 2.493 177.310 174.700 0.196 0.000 1.107 50 T CA 1.481 63.752 62.100 0.286 0.000 1.118 50 T CB 0.073 69.072 68.868 0.218 0.000 0.889 50 T HN 0.642 nan 8.240 nan 0.000 0.506 51 A N 1.593 124.488 122.820 0.126 0.000 1.901 51 A HA 0.071 4.391 4.320 -0.000 0.000 0.210 51 A C 1.980 179.585 177.584 0.035 0.000 1.208 51 A CA 0.735 52.825 52.037 0.088 0.000 0.644 51 A CB -0.378 18.652 19.000 0.049 0.000 0.863 51 A HN 0.275 nan 8.150 nan 0.000 0.454 52 D N 0.942 121.350 120.400 0.013 0.000 2.172 52 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 52 D C 2.088 178.226 176.300 -0.269 0.000 0.999 52 D CA 1.582 55.546 54.000 -0.061 0.000 0.856 52 D CB -0.334 40.475 40.800 0.015 0.000 0.934 52 D HN 0.438 nan 8.370 nan 0.000 0.453 53 A N 0.527 123.125 122.820 -0.371 0.000 1.829 53 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 53 A C 1.952 179.234 177.584 -0.503 0.000 1.207 53 A CA 1.014 52.516 52.037 -0.891 0.000 0.622 53 A CB -1.349 16.968 19.000 -1.139 0.000 0.846 53 A HN 0.221 nan 8.150 nan 0.000 0.447 54 F N 1.178 120.988 119.950 -0.234 0.000 2.500 54 F HA -0.158 4.369 4.527 -0.000 0.000 0.294 54 F C 2.015 177.759 175.800 -0.094 0.000 1.101 54 F CA 1.743 59.695 58.000 -0.081 0.000 1.484 54 F CB -0.101 38.883 39.000 -0.027 0.000 1.110 54 F HN 0.242 nan 8.300 nan 0.000 0.603 55 T N -1.411 113.136 114.554 -0.011 0.000 3.056 55 T HA 0.122 4.472 4.350 -0.000 0.000 0.243 55 T C 2.022 176.626 174.700 -0.160 0.000 0.995 55 T CA 0.188 62.268 62.100 -0.033 0.000 1.091 55 T CB -0.031 68.813 68.868 -0.041 0.000 0.990 55 T HN 0.084 nan 8.240 nan 0.000 0.464 56 L N 0.269 121.267 121.223 -0.374 0.000 2.109 56 L HA 0.060 4.400 4.340 -0.000 0.000 0.207 56 L C 2.099 178.758 176.870 -0.352 0.000 1.086 56 L CA 1.188 55.715 54.840 -0.521 0.000 0.760 56 L CB -0.449 41.076 42.059 -0.890 0.000 0.910 56 L HN 0.196 nan 8.230 nan 0.000 0.437 57 F N 0.285 120.085 119.950 -0.250 0.000 2.259 57 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 57 F C 2.507 178.263 175.800 -0.075 0.000 1.088 57 F CA 0.624 58.519 58.000 -0.175 0.000 1.358 57 F CB -0.559 38.265 39.000 -0.293 0.000 1.040 57 F HN 0.093 nan 8.300 nan 0.000 0.505 58 E N 0.037 120.282 120.200 0.074 0.000 2.028 58 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 58 E C 2.216 178.857 176.600 0.069 0.000 0.988 58 E CA 1.153 57.592 56.400 0.065 0.000 0.799 58 E CB -0.556 29.192 29.700 0.080 0.000 0.755 58 E HN 0.224 nan 8.360 nan 0.000 0.447 59 L N 1.094 122.342 121.223 0.042 0.000 2.013 59 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 59 L C 2.148 179.063 176.870 0.075 0.000 1.073 59 L CA 1.764 56.625 54.840 0.035 0.000 0.753 59 L CB -0.977 41.075 42.059 -0.011 0.000 0.890 59 L HN 0.079 nan 8.230 nan 0.000 0.432 60 F N 0.981 120.896 119.950 -0.059 0.000 2.120 60 F HA -0.218 4.309 4.527 -0.000 0.000 0.300 60 F C 2.359 178.152 175.800 -0.013 0.000 1.095 60 F CA 2.134 60.106 58.000 -0.047 0.000 1.249 60 F CB -0.419 38.570 39.000 -0.018 0.000 0.995 60 F HN 0.340 nan 8.300 nan 0.000 0.480 61 E N -0.184 120.032 120.200 0.027 0.000 2.085 61 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 61 E C 2.336 178.923 176.600 -0.020 0.000 0.994 61 E CA 1.500 57.892 56.400 -0.013 0.000 0.801 61 E CB -0.274 29.466 29.700 0.067 0.000 0.743 61 E HN 0.471 nan 8.360 nan 0.000 0.453 62 R N 0.614 121.112 120.500 -0.003 0.000 2.115 62 R HA -0.039 4.301 4.340 -0.000 0.000 0.230 62 R C 2.235 178.528 176.300 -0.012 0.000 1.111 62 R CA 0.646 56.754 56.100 0.013 0.000 0.976 62 R CB 0.015 30.330 30.300 0.025 0.000 0.870 62 R HN -0.065 nan 8.270 nan 0.000 0.445 63 K N 0.843 121.196 120.400 -0.079 0.000 2.209 63 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 63 K C 1.967 178.475 176.600 -0.154 0.000 1.048 63 K CA 1.032 57.255 56.287 -0.107 0.000 0.940 63 K CB -0.097 32.299 32.500 -0.172 0.000 0.729 63 K HN 0.266 nan 8.250 nan 0.000 0.451 64 L N 0.421 121.470 121.223 -0.291 0.000 2.095 64 L HA -0.101 4.239 4.340 -0.000 0.000 0.204 64 L C 1.938 178.767 176.870 -0.068 0.000 1.080 64 L CA 0.983 55.604 54.840 -0.365 0.000 0.759 64 L CB -0.316 41.261 42.059 -0.804 0.000 0.914 64 L HN 0.174 nan 8.230 nan 0.000 0.439 65 E N -0.004 120.244 120.200 0.080 0.000 2.333 65 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 65 E C 1.699 178.347 176.600 0.081 0.000 1.007 65 E CA 0.910 57.397 56.400 0.146 0.000 0.845 65 E CB -0.028 29.741 29.700 0.114 0.000 0.766 65 E HN 0.552 nan 8.360 nan 0.000 0.507 66 M N -0.453 119.207 119.600 0.099 0.000 2.383 66 M HA 0.105 4.585 4.480 -0.000 0.000 0.247 66 M C -0.107 176.174 176.300 -0.032 0.000 1.117 66 M CA 0.350 55.694 55.300 0.074 0.000 0.995 66 M CB 0.451 33.140 32.600 0.148 0.000 1.480 66 M HN 0.030 nan 8.290 nan 0.000 0.485 67 H N -0.655 118.381 119.070 -0.056 0.000 3.233 67 H HA 0.215 4.771 4.556 -0.000 0.000 0.232 67 H C -0.665 174.641 175.328 -0.036 0.000 1.322 67 H CA -0.577 55.435 56.048 -0.059 0.000 1.043 67 H CB 0.179 29.892 29.762 -0.081 0.000 2.572 67 H HN 0.128 nan 8.280 nan 0.000 0.597 68 Q N 1.026 120.862 119.800 0.060 0.000 2.374 68 Q HA -0.267 4.073 4.340 -0.000 0.000 0.363 68 Q C 1.290 177.316 176.000 0.044 0.000 1.274 68 Q CA 1.056 56.903 55.803 0.072 0.000 1.135 68 Q CB -0.949 27.824 28.738 0.059 0.000 1.271 68 Q HN 1.035 nan 8.270 nan 0.000 0.304 69 G N 0.993 109.738 108.800 -0.093 0.000 2.300 69 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.267 69 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.267 69 G C 0.130 174.906 174.900 -0.208 0.000 0.980 69 G CA 0.749 45.673 45.100 -0.293 0.000 0.635 69 G HN 0.816 nan 8.290 nan 0.000 0.552 70 H N 2.239 121.224 119.070 -0.142 0.000 3.681 70 H HA 0.136 4.692 4.556 -0.000 0.000 0.242 70 H C 1.883 177.129 175.328 -0.135 0.000 1.428 70 H CA 0.482 56.476 56.048 -0.092 0.000 1.560 70 H CB -0.342 29.409 29.762 -0.018 0.000 1.762 70 H HN 0.268 nan 8.280 nan 0.000 0.592 71 L N 4.933 126.036 121.223 -0.201 0.000 2.012 71 L HA -0.335 4.005 4.340 -0.000 0.000 0.236 71 L C 2.099 178.986 176.870 0.028 0.000 1.099 71 L CA 2.328 57.096 54.840 -0.120 0.000 0.821 71 L CB -1.091 40.904 42.059 -0.106 0.000 0.918 71 L HN 0.454 nan 8.230 nan 0.000 0.445 72 V N 0.194 120.119 119.914 0.019 0.000 2.226 72 V HA -0.402 3.718 4.120 -0.000 0.000 0.254 72 V C 2.714 178.918 176.094 0.184 0.000 1.065 72 V CA 2.600 64.981 62.300 0.135 0.000 1.039 72 V CB -1.154 30.776 31.823 0.179 0.000 0.653 72 V HN 0.447 nan 8.190 nan 0.000 0.450 73 K N 0.322 120.913 120.400 0.318 0.000 2.001 73 K HA -0.211 4.109 4.320 -0.000 0.000 0.214 73 K C 2.370 178.840 176.600 -0.216 0.000 1.050 73 K CA 2.133 58.419 56.287 -0.002 0.000 0.934 73 K CB -1.051 31.377 32.500 -0.120 0.000 0.718 73 K HN 0.541 nan 8.250 nan 0.000 0.443 74 A N 0.889 123.545 122.820 -0.274 0.000 1.917 74 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 74 A C 2.369 179.912 177.584 -0.068 0.000 1.182 74 A CA 2.526 54.324 52.037 -0.397 0.000 0.633 74 A CB -0.679 18.038 19.000 -0.471 0.000 0.819 74 A HN 0.404 nan 8.150 nan 0.000 0.448 75 A N -0.569 122.348 122.820 0.161 0.000 1.933 75 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 75 A C 2.215 179.877 177.584 0.130 0.000 1.175 75 A CA 1.837 54.072 52.037 0.330 0.000 0.628 75 A CB -0.882 18.271 19.000 0.255 0.000 0.814 75 A HN 0.488 nan 8.150 nan 0.000 0.444 76 V N -0.114 119.833 119.914 0.054 0.000 2.358 76 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 76 V C 2.429 178.532 176.094 0.014 0.000 1.047 76 V CA 1.892 64.212 62.300 0.032 0.000 1.035 76 V CB -0.776 31.055 31.823 0.014 0.000 0.658 76 V HN 0.465 nan 8.190 nan 0.000 0.452 77 E N -0.060 120.104 120.200 -0.059 0.000 2.204 77 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 77 E C 1.976 178.586 176.600 0.017 0.000 0.989 77 E CA 0.831 57.199 56.400 -0.054 0.000 0.824 77 E CB -0.160 29.424 29.700 -0.194 0.000 0.756 77 E HN 0.490 nan 8.360 nan 0.000 0.477 78 L N 0.874 122.130 121.223 0.056 0.000 1.961 78 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 78 L C 2.205 179.150 176.870 0.126 0.000 1.075 78 L CA 2.259 57.156 54.840 0.095 0.000 0.749 78 L CB -0.990 41.174 42.059 0.176 0.000 0.890 78 L HN 0.026 nan 8.230 nan 0.000 0.433 79 A N -0.893 122.024 122.820 0.161 0.000 2.139 79 A HA -0.287 4.033 4.320 -0.000 0.000 0.221 79 A C 2.319 180.030 177.584 0.212 0.000 1.159 79 A CA 2.029 54.232 52.037 0.275 0.000 0.662 79 A CB -0.722 18.405 19.000 0.213 0.000 0.796 79 A HN 0.567 nan 8.150 nan 0.000 0.463 80 K N -0.148 120.334 120.400 0.137 0.000 1.965 80 K HA -0.155 4.165 4.320 -0.000 0.000 0.214 80 K C 1.517 178.186 176.600 0.114 0.000 1.042 80 K CA 1.575 57.920 56.287 0.097 0.000 0.950 80 K CB -0.252 32.287 32.500 0.065 0.000 0.733 80 K HN 0.421 nan 8.250 nan 0.000 0.441 81 D N -0.046 120.424 120.400 0.116 0.000 2.133 81 D HA -0.229 4.411 4.640 -0.000 0.000 0.195 81 D C 1.645 178.058 176.300 0.189 0.000 0.997 81 D CA 0.931 55.002 54.000 0.118 0.000 0.840 81 D CB -0.393 40.465 40.800 0.096 0.000 0.947 81 D HN 0.412 nan 8.370 nan 0.000 0.452 82 W N 2.467 123.763 121.300 -0.005 0.000 2.336 82 W HA -0.213 4.447 4.660 -0.000 0.000 0.277 82 W C 2.068 178.577 176.519 -0.016 0.000 1.211 82 W CA 1.520 58.855 57.345 -0.016 0.000 1.187 82 W CB -0.132 29.312 29.460 -0.027 0.000 1.132 82 W HN 0.120 nan 8.180 nan 0.000 0.562 83 R N -2.695 117.855 120.500 0.084 0.000 2.476 83 R HA 0.260 4.600 4.340 -0.000 0.000 0.276 83 R C 1.337 177.632 176.300 -0.009 0.000 0.941 83 R CA 0.947 57.016 56.100 -0.052 0.000 1.088 83 R CB -0.310 29.942 30.300 -0.079 0.000 1.216 83 R HN -0.127 nan 8.270 nan 0.000 0.533 84 T N 0.107 114.683 114.554 0.037 0.000 3.111 84 T HA -0.011 4.339 4.350 -0.000 0.000 0.236 84 T C 0.122 174.844 174.700 0.035 0.000 0.984 84 T CA 0.348 62.466 62.100 0.031 0.000 1.195 84 T CB -0.118 68.773 68.868 0.039 0.000 0.929 84 T HN 0.227 nan 8.240 nan 0.000 0.431 85 D N 2.041 122.476 120.400 0.057 0.000 2.402 85 D HA -0.009 4.631 4.640 -0.000 0.000 0.268 85 D C 1.056 177.383 176.300 0.047 0.000 1.294 85 D CA 0.079 54.111 54.000 0.053 0.000 0.945 85 D CB 0.473 41.314 40.800 0.068 0.000 1.112 85 D HN 0.149 nan 8.370 nan 0.000 0.517 86 R N 2.964 123.482 120.500 0.030 0.000 2.224 86 R HA -0.284 4.056 4.340 -0.000 0.000 0.251 86 R C 2.264 178.581 176.300 0.028 0.000 1.123 86 R CA 2.573 58.686 56.100 0.021 0.000 0.944 86 R CB -0.245 30.065 30.300 0.016 0.000 0.910 86 R HN 0.558 nan 8.270 nan 0.000 0.440 87 M N -0.593 119.028 119.600 0.036 0.000 2.074 87 M HA -0.156 4.324 4.480 -0.000 0.000 0.259 87 M C 2.169 178.508 176.300 0.065 0.000 1.079 87 M CA 1.320 56.645 55.300 0.041 0.000 1.119 87 M CB -0.376 32.247 32.600 0.037 0.000 1.297 87 M HN 0.094 nan 8.290 nan 0.000 0.416 88 L N 0.584 121.860 121.223 0.088 0.000 2.211 88 L HA -0.275 4.065 4.340 -0.000 0.000 0.216 88 L C 2.340 179.340 176.870 0.216 0.000 1.092 88 L CA 1.852 56.784 54.840 0.154 0.000 0.767 88 L CB -0.601 41.558 42.059 0.166 0.000 0.894 88 L HN 0.211 nan 8.230 nan 0.000 0.437 89 R N -0.745 119.821 120.500 0.110 0.000 2.080 89 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 89 R C 2.058 178.359 176.300 0.001 0.000 1.137 89 R CA 1.732 57.845 56.100 0.022 0.000 0.943 89 R CB -0.365 29.927 30.300 -0.014 0.000 0.846 89 R HN 0.214 nan 8.270 nan 0.000 0.431 90 K N 0.782 121.199 120.400 0.028 0.000 2.362 90 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 90 K C 0.342 176.976 176.600 0.057 0.000 1.045 90 K CA 0.624 56.924 56.287 0.022 0.000 0.936 90 K CB -0.323 32.193 32.500 0.026 0.000 0.747 90 K HN 0.121 nan 8.250 nan 0.000 0.467 91 L N 2.060 123.366 121.223 0.140 0.000 2.513 91 L HA 0.011 4.351 4.340 -0.000 0.000 0.272 91 L C 0.198 177.215 176.870 0.246 0.000 1.187 91 L CA 0.398 55.383 54.840 0.242 0.000 0.895 91 L CB 0.219 42.530 42.059 0.419 0.000 1.147 91 L HN 0.171 nan 8.230 nan 0.000 0.483 92 E N 2.842 123.152 120.200 0.184 0.000 2.187 92 E HA 0.804 5.154 4.350 -0.000 0.000 0.268 92 E C -0.670 176.069 176.600 0.232 0.000 0.896 92 E CA -0.520 55.961 56.400 0.135 0.000 0.766 92 E CB 2.287 32.015 29.700 0.047 0.000 1.142 92 E HN 0.729 nan 8.360 nan 0.000 0.408 93 A N 2.827 125.823 122.820 0.293 0.000 2.361 93 A HA 0.482 4.802 4.320 -0.000 0.000 0.297 93 A C -2.025 175.761 177.584 0.337 0.000 1.036 93 A CA -0.746 51.474 52.037 0.305 0.000 0.589 93 A CB 0.849 20.027 19.000 0.296 0.000 1.418 93 A HN 0.460 nan 8.150 nan 0.000 0.539 94 L N 0.985 122.364 121.223 0.261 0.000 2.529 94 L HA 0.367 4.707 4.340 -0.000 0.000 0.258 94 L C -1.574 175.407 176.870 0.184 0.000 1.032 94 L CA -0.469 54.498 54.840 0.211 0.000 0.899 94 L CB 1.241 43.369 42.059 0.116 0.000 1.174 94 L HN 0.616 nan 8.230 nan 0.000 0.458 95 L N 2.958 124.258 121.223 0.128 0.000 2.331 95 L HA 0.567 4.907 4.340 -0.000 0.000 0.278 95 L C 0.565 177.472 176.870 0.061 0.000 1.106 95 L CA 0.328 55.215 54.840 0.078 0.000 0.824 95 L CB 1.213 43.190 42.059 -0.136 0.000 1.142 95 L HN 0.538 nan 8.230 nan 0.000 0.443 96 A N 3.606 126.482 122.820 0.093 0.000 2.304 96 A HA 0.791 5.111 4.320 -0.000 0.000 0.314 96 A C -0.979 176.607 177.584 0.002 0.000 1.187 96 A CA -0.593 51.468 52.037 0.039 0.000 0.810 96 A CB 1.555 20.586 19.000 0.051 0.000 1.183 96 A HN 0.483 nan 8.150 nan 0.000 0.487 97 V N 1.633 121.522 119.914 -0.043 0.000 2.841 97 V HA 0.881 5.001 4.120 -0.000 0.000 0.310 97 V C -0.583 175.499 176.094 -0.019 0.000 1.090 97 V CA 0.268 62.532 62.300 -0.061 0.000 0.930 97 V CB 1.944 33.658 31.823 -0.182 0.000 1.014 97 V HN 1.810 nan 8.190 nan 0.000 0.425 98 A N 4.860 127.674 122.820 -0.010 0.000 2.517 98 A HA 0.846 5.166 4.320 -0.000 0.000 0.297 98 A C -1.259 176.305 177.584 -0.033 0.000 1.050 98 A CA -0.491 51.535 52.037 -0.019 0.000 0.694 98 A CB 1.640 20.627 19.000 -0.022 0.000 1.277 98 A HN 0.894 nan 8.150 nan 0.000 0.400 99 D N 0.740 121.099 120.400 -0.068 0.000 2.689 99 D HA 0.256 4.896 4.640 -0.000 0.000 0.255 99 D C 0.727 176.890 176.300 -0.228 0.000 1.113 99 D CA 0.061 53.995 54.000 -0.111 0.000 1.115 99 D CB 0.271 41.011 40.800 -0.100 0.000 1.334 99 D HN 0.601 nan 8.370 nan 0.000 0.621 100 E N -0.296 119.711 120.200 -0.321 0.000 2.153 100 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 100 E C 1.288 177.602 176.600 -0.477 0.000 0.988 100 E CA 1.189 57.191 56.400 -0.664 0.000 0.811 100 E CB -0.521 28.834 29.700 -0.576 0.000 0.746 100 E HN 0.359 nan 8.360 nan 0.000 0.466 101 T N 0.669 115.065 114.554 -0.263 0.000 2.564 101 T HA 0.061 4.411 4.350 -0.000 0.000 0.259 101 T C 0.820 175.435 174.700 -0.141 0.000 1.087 101 T CA 1.663 63.654 62.100 -0.182 0.000 1.184 101 T CB -0.140 68.614 68.868 -0.191 0.000 0.864 101 T HN 0.475 nan 8.240 nan 0.000 0.403 102 A N 0.037 122.783 122.820 -0.122 0.000 2.524 102 A HA 0.688 5.008 4.320 -0.000 0.000 0.303 102 A C -1.250 176.303 177.584 -0.052 0.000 1.195 102 A CA -0.468 51.526 52.037 -0.071 0.000 0.651 102 A CB 1.042 20.012 19.000 -0.049 0.000 1.323 102 A HN 0.492 nan 8.150 nan 0.000 0.479 103 S N -0.612 115.074 115.700 -0.024 0.000 2.549 103 S HA 0.873 5.343 4.470 -0.000 0.000 0.280 103 S C -0.793 173.805 174.600 -0.003 0.000 1.109 103 S CA -0.293 57.899 58.200 -0.013 0.000 0.905 103 S CB 1.130 64.325 63.200 -0.008 0.000 1.081 103 S HN 1.993 nan 8.310 nan 0.000 0.477 104 L N -1.074 120.147 121.223 -0.003 0.000 2.775 104 L HA 0.709 5.049 4.340 -0.000 0.000 0.263 104 L C -1.546 175.322 176.870 -0.004 0.000 1.017 104 L CA -1.396 53.445 54.840 0.002 0.000 0.891 104 L CB 1.054 43.119 42.059 0.011 0.000 1.482 104 L HN 0.655 nan 8.230 nan 0.000 0.410 105 I N 1.503 122.079 120.570 0.009 0.000 2.566 105 I HA 0.539 4.709 4.170 -0.000 0.000 0.303 105 I C -0.576 175.564 176.117 0.038 0.000 0.983 105 I CA -0.607 60.706 61.300 0.021 0.000 1.235 105 I CB 1.898 39.914 38.000 0.028 0.000 1.386 105 I HN 0.414 nan 8.210 nan 0.000 0.494 106 I N 3.403 124.016 120.570 0.072 0.000 2.512 106 I HA 0.269 4.439 4.170 -0.000 0.000 0.287 106 I C -0.220 176.095 176.117 0.330 0.000 1.069 106 I CA -0.449 60.945 61.300 0.157 0.000 1.056 106 I CB 2.188 40.239 38.000 0.085 0.000 1.229 106 I HN 0.573 nan 8.210 nan 0.000 0.429 107 T N 1.123 115.821 114.554 0.242 0.000 2.918 107 T HA 0.401 4.751 4.350 -0.000 0.000 0.286 107 T C 1.284 175.741 174.700 -0.406 0.000 1.026 107 T CA -0.209 61.928 62.100 0.062 0.000 1.031 107 T CB 1.905 70.747 68.868 -0.043 0.000 1.046 107 T HN 0.724 nan 8.240 nan 0.000 0.479 108 G N 1.457 109.613 108.800 -1.074 0.000 2.517 108 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.222 108 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.222 108 G C 1.216 175.615 174.900 -0.836 0.000 1.109 108 G CA 0.871 44.930 45.100 -1.736 0.000 0.746 108 G HN 0.907 nan 8.290 nan 0.000 0.576 109 N N 0.241 118.680 118.700 -0.434 0.000 2.519 109 N HA 0.090 4.830 4.740 -0.000 0.000 0.186 109 N C 1.733 177.154 175.510 -0.149 0.000 1.062 109 N CA 0.405 53.315 53.050 -0.235 0.000 0.910 109 N CB -0.036 38.363 38.487 -0.145 0.000 0.958 109 N HN 0.460 nan 8.380 nan 0.000 0.445 110 G N 0.808 109.539 108.800 -0.115 0.000 2.176 110 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.232 110 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.232 110 G C -0.532 174.398 174.900 0.050 0.000 0.986 110 G CA -0.238 44.875 45.100 0.023 0.000 0.643 110 G HN 0.247 nan 8.290 nan 0.000 0.522 111 D N 0.123 120.537 120.400 0.023 0.000 2.372 111 D HA 0.468 5.108 4.640 -0.000 0.000 0.243 111 D C 0.563 176.898 176.300 0.057 0.000 1.121 111 D CA 0.311 54.329 54.000 0.029 0.000 0.898 111 D CB 1.667 42.472 40.800 0.008 0.000 1.202 111 D HN 0.406 nan 8.370 nan 0.000 0.428 112 V N 1.496 121.438 119.914 0.046 0.000 2.349 112 V HA 0.344 4.464 4.120 -0.000 0.000 0.284 112 V C -0.074 176.041 176.094 0.034 0.000 1.014 112 V CA -0.884 61.445 62.300 0.048 0.000 0.826 112 V CB 1.437 33.291 31.823 0.052 0.000 1.009 112 V HN 0.199 nan 8.190 nan 0.000 0.431 113 V N 4.330 124.262 119.914 0.029 0.000 2.459 113 V HA 0.477 4.597 4.120 -0.000 0.000 0.295 113 V C -0.147 175.957 176.094 0.017 0.000 1.029 113 V CA -0.455 61.858 62.300 0.020 0.000 0.874 113 V CB 1.798 33.630 31.823 0.015 0.000 0.985 113 V HN 0.962 nan 8.190 nan 0.000 0.438 114 Q N 6.485 126.294 119.800 0.015 0.000 2.394 114 Q HA 0.427 4.767 4.340 -0.000 0.000 0.259 114 Q C -2.370 173.635 176.000 0.009 0.000 1.021 114 Q CA -1.633 54.177 55.803 0.012 0.000 0.805 114 Q CB 1.673 30.419 28.738 0.013 0.000 1.226 114 Q HN 0.604 nan 8.270 nan 0.000 0.476 115 P HA 0.038 nan 4.420 nan 0.000 0.271 115 P C 0.102 177.406 177.300 0.006 0.000 1.218 115 P CA -0.035 63.068 63.100 0.005 0.000 0.780 115 P CB 1.279 32.980 31.700 0.003 0.000 0.901 116 E N 1.612 121.815 120.200 0.006 0.000 2.335 116 E HA -0.253 4.097 4.350 -0.000 0.000 0.236 116 E C 0.524 177.130 176.600 0.009 0.000 1.103 116 E CA 1.975 58.380 56.400 0.007 0.000 1.010 116 E CB -0.238 29.465 29.700 0.005 0.000 0.859 116 E HN 0.516 nan 8.360 nan 0.000 0.473 117 N N -0.173 118.533 118.700 0.010 0.000 2.588 117 N HA 0.043 4.783 4.740 -0.000 0.000 0.298 117 N C -1.054 174.466 175.510 0.016 0.000 1.718 117 N CA 0.250 53.309 53.050 0.014 0.000 0.888 117 N CB 1.215 39.710 38.487 0.014 0.000 1.389 117 N HN 0.019 nan 8.380 nan 0.000 0.491 118 D N 0.190 120.598 120.400 0.014 0.000 3.059 118 D HA -0.191 4.449 4.640 -0.000 0.000 0.213 118 D C 0.079 176.386 176.300 0.012 0.000 1.144 118 D CA 0.683 54.691 54.000 0.014 0.000 0.975 118 D CB -0.904 39.909 40.800 0.022 0.000 1.125 118 D HN 0.317 nan 8.370 nan 0.000 0.412 119 L N 1.082 122.311 121.223 0.010 0.000 2.360 119 L HA 0.397 4.737 4.340 -0.000 0.000 0.276 119 L C -0.038 176.833 176.870 0.001 0.000 1.121 119 L CA 0.127 54.970 54.840 0.006 0.000 0.845 119 L CB 0.396 42.458 42.059 0.005 0.000 1.143 119 L HN 0.042 nan 8.230 nan 0.000 0.452 120 I N 5.008 125.577 120.570 -0.001 0.000 2.545 120 I HA 0.709 4.879 4.170 -0.000 0.000 0.292 120 I C -0.410 175.701 176.117 -0.010 0.000 1.040 120 I CA -0.754 60.544 61.300 -0.004 0.000 1.068 120 I CB 1.987 39.987 38.000 0.001 0.000 1.251 120 I HN 0.713 nan 8.210 nan 0.000 0.424 121 A N 7.536 130.346 122.820 -0.017 0.000 2.839 121 A HA 0.603 4.923 4.320 -0.000 0.000 0.303 121 A C -0.667 176.894 177.584 -0.038 0.000 1.181 121 A CA -0.404 51.616 52.037 -0.029 0.000 0.808 121 A CB 0.319 19.297 19.000 -0.038 0.000 1.391 121 A HN 0.713 nan 8.150 nan 0.000 0.433 122 I N -0.560 119.994 120.570 -0.026 0.000 2.822 122 I HA 0.976 5.146 4.170 -0.000 0.000 0.312 122 I C 0.503 176.599 176.117 -0.036 0.000 1.011 122 I CA -0.281 61.003 61.300 -0.026 0.000 1.105 122 I CB 1.966 39.965 38.000 -0.001 0.000 1.291 122 I HN 1.445 nan 8.210 nan 0.000 0.474 123 G N 2.549 111.324 108.800 -0.041 0.000 2.663 123 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 123 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 123 G C 0.310 175.176 174.900 -0.056 0.000 1.246 123 G CA -0.129 44.946 45.100 -0.042 0.000 0.795 123 G HN 1.383 nan 8.290 nan 0.000 0.627 124 S N -0.742 114.939 115.700 -0.033 0.000 2.440 124 S HA 0.017 4.487 4.470 -0.000 0.000 0.240 124 S C 2.233 176.820 174.600 -0.022 0.000 1.014 124 S CA 2.091 60.288 58.200 -0.004 0.000 0.980 124 S CB -0.128 63.116 63.200 0.074 0.000 0.775 124 S HN 2.195 nan 8.310 nan 0.000 0.499 125 G N 0.230 109.024 108.800 -0.009 0.000 3.088 125 G HA2 0.438 4.398 3.960 -0.000 0.000 0.217 125 G HA3 0.438 4.398 3.960 -0.000 0.000 0.217 125 G C 1.156 175.945 174.900 -0.185 0.000 1.159 125 G CA 0.210 45.305 45.100 -0.008 0.000 0.760 125 G HN 0.589 nan 8.290 nan 0.000 0.550 126 G N 2.280 110.975 108.800 -0.175 0.000 2.719 126 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 126 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 126 G C 0.043 174.818 174.900 -0.208 0.000 1.234 126 G CA 1.471 46.479 45.100 -0.153 0.000 0.788 126 G HN 0.385 nan 8.290 nan 0.000 0.619 127 P HA -0.121 nan 4.420 nan 0.000 0.216 127 P C 1.272 178.445 177.300 -0.213 0.000 1.150 127 P CA 1.272 64.200 63.100 -0.286 0.000 0.837 127 P CB -0.154 31.348 31.700 -0.331 0.000 0.786 128 Y N -0.213 120.095 120.300 0.015 0.000 2.242 128 Y HA -0.043 4.508 4.550 -0.000 0.000 0.291 128 Y C 2.564 178.469 175.900 0.009 0.000 1.137 128 Y CA 0.412 58.520 58.100 0.014 0.000 1.181 128 Y CB -1.947 36.523 38.460 0.017 0.000 0.989 128 Y HN -0.083 nan 8.280 nan 0.000 0.527 129 A N 0.117 122.980 122.820 0.072 0.000 1.873 129 A HA -0.271 4.049 4.320 -0.000 0.000 0.215 129 A C 2.292 179.888 177.584 0.021 0.000 1.186 129 A CA 1.761 53.824 52.037 0.042 0.000 0.616 129 A CB -0.973 18.032 19.000 0.007 0.000 0.823 129 A HN 0.507 nan 8.150 nan 0.000 0.442 130 Q N -0.385 119.411 119.800 -0.007 0.000 2.045 130 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 130 Q C 2.208 178.217 176.000 0.015 0.000 0.991 130 Q CA 2.277 58.077 55.803 -0.005 0.000 0.851 130 Q CB -0.434 28.290 28.738 -0.024 0.000 0.911 130 Q HN 0.589 nan 8.270 nan 0.000 0.418 131 A N 0.702 123.541 122.820 0.032 0.000 1.873 131 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 131 A C 2.306 179.916 177.584 0.043 0.000 1.193 131 A CA 2.233 54.297 52.037 0.046 0.000 0.629 131 A CB -1.243 17.804 19.000 0.078 0.000 0.826 131 A HN 0.626 nan 8.150 nan 0.000 0.447 132 A N -0.595 122.256 122.820 0.053 0.000 1.930 132 A HA 0.235 4.555 4.320 -0.000 0.000 0.217 132 A C 2.483 180.083 177.584 0.026 0.000 1.175 132 A CA 1.961 54.023 52.037 0.042 0.000 0.627 132 A CB -0.925 18.106 19.000 0.051 0.000 0.815 132 A HN 1.044 nan 8.150 nan 0.000 0.443 133 A N 0.033 122.866 122.820 0.021 0.000 1.855 133 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 133 A C 2.183 179.774 177.584 0.012 0.000 1.191 133 A CA 1.982 54.025 52.037 0.011 0.000 0.613 133 A CB -0.513 18.490 19.000 0.005 0.000 0.829 133 A HN 0.484 nan 8.150 nan 0.000 0.442 134 R N -0.013 120.495 120.500 0.013 0.000 2.096 134 R HA -0.144 4.196 4.340 -0.000 0.000 0.240 134 R C 2.218 178.527 176.300 0.014 0.000 1.139 134 R CA 2.051 58.159 56.100 0.013 0.000 0.952 134 R CB -0.749 29.559 30.300 0.013 0.000 0.854 134 R HN 0.435 nan 8.270 nan 0.000 0.436 135 A N 0.462 123.292 122.820 0.017 0.000 1.869 135 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 135 A C 2.010 179.602 177.584 0.014 0.000 1.203 135 A CA 1.763 53.810 52.037 0.017 0.000 0.638 135 A CB -0.875 18.137 19.000 0.020 0.000 0.831 135 A HN 0.306 nan 8.150 nan 0.000 0.450 136 L N -1.280 119.952 121.223 0.014 0.000 2.012 136 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 136 L C 2.397 179.273 176.870 0.010 0.000 1.073 136 L CA 1.603 56.450 54.840 0.011 0.000 0.748 136 L CB -1.230 40.836 42.059 0.010 0.000 0.891 136 L HN 0.402 nan 8.230 nan 0.000 0.431 137 L N -0.686 120.543 121.223 0.010 0.000 2.261 137 L HA -0.184 4.156 4.340 -0.000 0.000 0.216 137 L C 2.105 178.980 176.870 0.009 0.000 1.114 137 L CA 1.609 56.454 54.840 0.010 0.000 0.777 137 L CB -0.424 41.642 42.059 0.011 0.000 0.910 137 L HN 0.388 nan 8.230 nan 0.000 0.440 138 E N -1.924 118.282 120.200 0.009 0.000 2.473 138 E HA 0.138 4.488 4.350 -0.000 0.000 0.204 138 E C 0.479 177.083 176.600 0.007 0.000 0.994 138 E CA 0.030 56.434 56.400 0.007 0.000 0.945 138 E CB 0.319 30.023 29.700 0.008 0.000 0.990 138 E HN 0.432 nan 8.360 nan 0.000 0.493 139 N N 0.798 119.503 118.700 0.007 0.000 2.240 139 N HA 0.045 4.785 4.740 -0.000 0.000 0.240 139 N C -0.568 174.945 175.510 0.006 0.000 1.277 139 N CA 0.351 53.405 53.050 0.006 0.000 0.873 139 N CB 1.690 40.181 38.487 0.008 0.000 1.222 139 N HN 0.072 nan 8.380 nan 0.000 0.507 140 T N -2.792 111.765 114.554 0.006 0.000 2.840 140 T HA 0.298 4.648 4.350 -0.000 0.000 0.317 140 T C -0.101 174.602 174.700 0.005 0.000 1.401 140 T CA -0.547 61.556 62.100 0.005 0.000 1.028 140 T CB 2.228 71.100 68.868 0.007 0.000 1.317 140 T HN -0.302 nan 8.240 nan 0.000 0.495 141 E N 1.097 121.299 120.200 0.004 0.000 2.445 141 E HA 0.257 4.607 4.350 -0.000 0.000 0.189 141 E C 0.752 177.355 176.600 0.006 0.000 1.069 141 E CA -0.161 56.240 56.400 0.003 0.000 0.871 141 E CB -0.241 29.460 29.700 0.000 0.000 0.991 141 E HN 0.586 nan 8.360 nan 0.000 0.481 142 L N 1.443 122.671 121.223 0.008 0.000 2.489 142 L HA -0.040 4.300 4.340 -0.000 0.000 0.285 142 L C 1.042 177.922 176.870 0.017 0.000 1.259 142 L CA 0.199 55.046 54.840 0.011 0.000 0.828 142 L CB -0.089 41.975 42.059 0.008 0.000 1.094 142 L HN 0.016 nan 8.230 nan 0.000 0.524 143 S N 0.287 116.000 115.700 0.022 0.000 2.610 143 S HA 0.399 4.869 4.470 -0.000 0.000 0.273 143 S C 0.962 175.583 174.600 0.035 0.000 1.274 143 S CA -0.348 57.877 58.200 0.042 0.000 1.023 143 S CB 1.675 64.907 63.200 0.054 0.000 0.962 143 S HN 0.699 nan 8.310 nan 0.000 0.523 144 A N 1.992 124.848 122.820 0.060 0.000 1.940 144 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 144 A C 2.255 179.845 177.584 0.011 0.000 1.190 144 A CA 2.097 54.163 52.037 0.048 0.000 0.647 144 A CB -0.945 18.111 19.000 0.094 0.000 0.821 144 A HN 0.972 nan 8.150 nan 0.000 0.457 145 R N -0.329 120.167 120.500 -0.008 0.000 2.066 145 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 145 R C 2.011 178.286 176.300 -0.041 0.000 1.131 145 R CA 1.719 57.793 56.100 -0.043 0.000 0.955 145 R CB -0.406 29.852 30.300 -0.069 0.000 0.851 145 R HN 0.631 nan 8.270 nan 0.000 0.432 146 E N 0.335 120.521 120.200 -0.024 0.000 2.160 146 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 146 E C 1.941 178.527 176.600 -0.023 0.000 0.991 146 E CA 1.161 57.549 56.400 -0.021 0.000 0.810 146 E CB 0.022 29.718 29.700 -0.006 0.000 0.742 146 E HN 0.343 nan 8.360 nan 0.000 0.466 147 I N 0.961 121.520 120.570 -0.017 0.000 2.072 147 I HA -0.253 3.917 4.170 -0.000 0.000 0.235 147 I C 2.558 178.654 176.117 -0.035 0.000 1.058 147 I CA 1.360 62.651 61.300 -0.015 0.000 1.320 147 I CB -1.566 36.432 38.000 -0.004 0.000 1.047 147 I HN 0.061 nan 8.210 nan 0.000 0.397 148 A N 0.350 123.142 122.820 -0.047 0.000 1.903 148 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 148 A C 2.242 179.744 177.584 -0.136 0.000 1.191 148 A CA 1.902 53.893 52.037 -0.077 0.000 0.638 148 A CB -0.630 18.324 19.000 -0.078 0.000 0.823 148 A HN 0.462 nan 8.150 nan 0.000 0.451 149 E N -0.047 120.063 120.200 -0.150 0.000 2.005 149 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 149 E C 2.067 178.585 176.600 -0.138 0.000 1.010 149 E CA 1.644 57.911 56.400 -0.221 0.000 0.825 149 E CB -0.426 29.196 29.700 -0.129 0.000 0.769 149 E HN 0.683 nan 8.360 nan 0.000 0.456 150 K N 0.454 120.823 120.400 -0.052 0.000 2.074 150 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 150 K C 2.151 178.753 176.600 0.003 0.000 1.048 150 K CA 1.490 57.775 56.287 -0.003 0.000 0.926 150 K CB -0.248 32.255 32.500 0.005 0.000 0.713 150 K HN 0.109 nan 8.250 nan 0.000 0.444 151 A N 1.445 124.256 122.820 -0.016 0.000 1.902 151 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 151 A C 2.135 179.719 177.584 0.001 0.000 1.181 151 A CA 1.198 53.235 52.037 0.000 0.000 0.623 151 A CB -0.629 18.366 19.000 -0.009 0.000 0.818 151 A HN 0.249 nan 8.150 nan 0.000 0.443 152 L N -0.679 120.513 121.223 -0.052 0.000 2.046 152 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 152 L C 2.072 178.965 176.870 0.039 0.000 1.077 152 L CA 1.867 56.678 54.840 -0.048 0.000 0.747 152 L CB -0.462 41.460 42.059 -0.228 0.000 0.896 152 L HN 0.354 nan 8.230 nan 0.000 0.432 153 D N -0.120 120.330 120.400 0.084 0.000 2.084 153 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 153 D C 2.232 178.611 176.300 0.132 0.000 0.990 153 D CA 1.068 55.176 54.000 0.180 0.000 0.826 153 D CB -0.090 40.856 40.800 0.243 0.000 0.971 153 D HN 0.159 nan 8.370 nan 0.000 0.453 154 I N 1.281 121.910 120.570 0.099 0.000 2.145 154 I HA -0.315 3.855 4.170 -0.000 0.000 0.244 154 I C 2.398 178.569 176.117 0.089 0.000 1.075 154 I CA 1.190 62.542 61.300 0.088 0.000 1.332 154 I CB -1.353 36.690 38.000 0.072 0.000 1.033 154 I HN -0.077 nan 8.210 nan 0.000 0.410 155 A N 1.173 124.052 122.820 0.099 0.000 1.834 155 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 155 A C 2.523 180.153 177.584 0.076 0.000 1.203 155 A CA 2.229 54.354 52.037 0.146 0.000 0.621 155 A CB -1.596 17.478 19.000 0.123 0.000 0.841 155 A HN 0.434 nan 8.150 nan 0.000 0.446 156 G N -0.742 108.033 108.800 -0.041 0.000 2.549 156 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.222 156 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.222 156 G C 1.012 175.890 174.900 -0.036 0.000 1.100 156 G CA 1.382 46.364 45.100 -0.196 0.000 0.739 156 G HN 0.523 nan 8.290 nan 0.000 0.577 157 D N -0.112 120.336 120.400 0.080 0.000 2.249 157 D HA 0.022 4.662 4.640 -0.000 0.000 0.205 157 D C 2.323 178.633 176.300 0.017 0.000 0.962 157 D CA 0.219 54.301 54.000 0.137 0.000 0.860 157 D CB 0.240 41.124 40.800 0.139 0.000 0.955 157 D HN 0.273 nan 8.370 nan 0.000 0.505 158 I N 0.139 120.682 120.570 -0.046 0.000 2.810 158 I HA -0.001 4.169 4.170 -0.000 0.000 0.262 158 I C 1.088 177.094 176.117 -0.184 0.000 1.131 158 I CA 0.127 61.305 61.300 -0.204 0.000 1.453 158 I CB -0.655 37.055 38.000 -0.483 0.000 1.161 158 I HN -0.045 nan 8.210 nan 0.000 0.444 159 C N 2.348 121.635 119.300 -0.020 0.000 2.482 159 C HA 0.232 4.692 4.460 -0.000 0.000 0.378 159 C C 1.990 176.979 174.990 -0.001 0.000 1.284 159 C CA -0.497 58.581 59.018 0.100 0.000 1.826 159 C CB -0.781 27.125 27.740 0.277 0.000 2.473 159 C HN 0.297 nan 8.230 nan 0.000 0.562 160 I N 4.800 125.297 120.570 -0.121 0.000 2.916 160 I HA -0.034 4.136 4.170 -0.000 0.000 0.267 160 I C 0.870 176.747 176.117 -0.400 0.000 1.263 160 I CA 1.415 62.534 61.300 -0.302 0.000 1.471 160 I CB -0.283 37.439 38.000 -0.463 0.000 1.089 160 I HN 0.777 nan 8.210 nan 0.000 0.468 161 Y N -0.998 119.330 120.300 0.047 0.000 2.555 161 Y HA 0.325 4.875 4.550 0.000 0.000 0.259 161 Y C 0.582 176.498 175.900 0.026 0.000 1.179 161 Y CA -0.392 57.727 58.100 0.033 0.000 1.230 161 Y CB -0.018 38.462 38.460 0.032 0.000 1.146 161 Y HN -0.142 nan 8.280 nan 0.000 0.526 162 T N 1.266 115.886 114.554 0.110 0.000 2.848 162 T HA 0.338 4.688 4.350 -0.000 0.000 0.285 162 T C -0.301 174.394 174.700 -0.009 0.000 0.995 162 T CA -0.942 61.194 62.100 0.060 0.000 0.970 162 T CB 1.495 70.400 68.868 0.062 0.000 0.976 162 T HN 0.239 nan 8.240 nan 0.000 0.441 163 N N 0.685 119.374 118.700 -0.019 0.000 2.823 163 N HA 0.358 5.098 4.740 -0.000 0.000 0.324 163 N C -0.300 175.066 175.510 -0.241 0.000 1.336 163 N CA -0.701 52.334 53.050 -0.025 0.000 0.861 163 N CB 0.149 38.681 38.487 0.076 0.000 1.157 163 N HN 0.524 nan 8.380 nan 0.000 0.585 164 H N -2.416 116.651 119.070 -0.004 0.000 2.486 164 H HA 0.338 4.894 4.556 -0.000 0.000 0.284 164 H C -1.272 173.840 175.328 -0.360 0.000 1.103 164 H CA -0.637 55.314 56.048 -0.162 0.000 1.089 164 H CB -0.392 29.306 29.762 -0.107 0.000 1.603 164 H HN 0.392 nan 8.280 nan 0.000 0.557 165 F N 2.521 122.324 119.950 -0.246 0.000 2.411 165 F HA 0.325 4.852 4.527 -0.000 0.000 0.350 165 F C -0.350 175.339 175.800 -0.184 0.000 1.114 165 F CA -0.642 57.237 58.000 -0.201 0.000 1.135 165 F CB 0.395 39.358 39.000 -0.063 0.000 1.120 165 F HN 0.156 nan 8.300 nan 0.000 0.495 166 H N 2.951 121.674 119.070 -0.579 0.000 2.651 166 H HA 0.537 5.093 4.556 -0.000 0.000 0.353 166 H C -0.704 174.309 175.328 -0.526 0.000 1.178 166 H CA -1.319 54.494 56.048 -0.391 0.000 1.224 166 H CB 1.882 31.514 29.762 -0.218 0.000 1.702 166 H HN 0.499 nan 8.280 nan 0.000 0.550 167 T N 2.640 117.143 114.554 -0.085 0.000 3.160 167 T HA 0.293 4.643 4.350 -0.000 0.000 0.344 167 T C -0.125 174.554 174.700 -0.035 0.000 0.981 167 T CA -0.477 61.581 62.100 -0.070 0.000 1.170 167 T CB -0.176 68.712 68.868 0.034 0.000 1.016 167 T HN 0.196 nan 8.240 nan 0.000 0.492 168 I N 2.291 122.829 120.570 -0.054 0.000 2.428 168 I HA 0.489 4.659 4.170 -0.000 0.000 0.296 168 I C 0.315 176.405 176.117 -0.044 0.000 0.985 168 I CA -0.465 60.801 61.300 -0.056 0.000 1.260 168 I CB 0.967 38.923 38.000 -0.074 0.000 1.389 168 I HN 0.305 nan 8.210 nan 0.000 0.484 169 E N 4.849 125.024 120.200 -0.042 0.000 2.283 169 E HA 0.309 4.659 4.350 -0.000 0.000 0.258 169 E C -0.778 175.799 176.600 -0.039 0.000 0.893 169 E CA -0.413 55.964 56.400 -0.039 0.000 0.798 169 E CB 1.994 31.671 29.700 -0.038 0.000 1.242 169 E HN 0.588 nan 8.360 nan 0.000 0.414 170 E N 1.982 122.154 120.200 -0.046 0.000 2.790 170 E HA 0.633 4.983 4.350 -0.000 0.000 0.256 170 E C -1.019 175.570 176.600 -0.017 0.000 1.246 170 E CA -0.784 55.585 56.400 -0.052 0.000 1.041 170 E CB 0.853 30.488 29.700 -0.109 0.000 1.272 170 E HN 0.152 nan 8.360 nan 0.000 0.603 171 L N 0.541 121.773 121.223 0.014 0.000 2.982 171 L HA 0.232 4.572 4.340 -0.000 0.000 0.262 171 L C -1.655 175.371 176.870 0.260 0.000 0.932 171 L CA 0.106 54.999 54.840 0.089 0.000 1.058 171 L CB 1.622 43.718 42.059 0.061 0.000 1.665 171 L HN 0.401 nan 8.230 nan 0.000 0.499 172 S N 3.038 118.907 115.700 0.281 0.000 2.593 172 S HA 0.791 5.261 4.470 -0.000 0.000 0.297 172 S C -0.325 174.538 174.600 0.438 0.000 1.112 172 S CA 0.201 58.664 58.200 0.439 0.000 1.043 172 S CB 1.406 64.806 63.200 0.333 0.000 1.054 172 S HN 0.741 nan 8.310 nan 0.000 0.516 173 Y N -0.206 120.139 120.300 0.075 0.000 3.215 173 Y HA 0.484 5.034 4.550 0.000 0.000 0.206 173 Y C -0.382 175.511 175.900 -0.011 0.000 1.054 173 Y CA -0.944 57.171 58.100 0.025 0.000 1.550 173 Y CB -0.404 38.070 38.460 0.023 0.000 1.434 173 Y HN 0.500 nan 8.280 nan 0.000 0.391 174 K N 0.000 119.983 120.400 -0.695 0.000 2.780 174 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 174 K CA 0.000 56.011 56.287 -0.461 0.000 0.838 174 K CB 0.000 32.340 32.500 -0.267 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543