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 3grd_1_B DATA FIRST_RESID 2 DATA SEQUENCE PKANLEIIRS TYEGSASSNA KHLAEALSEK VEWTEAEGFP YGGTYIGVEA DATA SEQUENCE IXENVFSRLG SEWNDYKASV NXYHEVSGKD VIIAEGXYSG VYKDTGKSFE DATA SEQUENCE AEFVHVWQLE NGKIVKFKQY VDSHLVREAX KS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.288 177.300 -0.019 0.000 1.155 2 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 3 K N 0.412 120.795 120.400 -0.028 0.000 2.382 3 K HA 0.678 5.004 4.320 0.009 0.000 0.275 3 K C 0.422 176.995 176.600 -0.045 0.000 1.009 3 K CA 0.404 56.665 56.287 -0.044 0.000 0.970 3 K CB 0.228 32.691 32.500 -0.061 0.000 0.934 3 K HN 0.783 nan 8.250 nan 0.000 0.479 4 A N 3.505 126.294 122.820 -0.051 0.000 2.466 4 A HA 0.151 4.477 4.320 0.009 0.000 0.238 4 A C 1.142 178.689 177.584 -0.062 0.000 1.074 4 A CA 0.028 52.036 52.037 -0.048 0.000 0.774 4 A CB -0.063 18.906 19.000 -0.052 0.000 1.015 4 A HN 0.972 nan 8.150 nan 0.000 0.498 5 N N 0.254 118.927 118.700 -0.044 0.000 2.104 5 N HA -0.169 4.577 4.740 0.009 0.000 0.190 5 N C 1.543 177.000 175.510 -0.088 0.000 1.024 5 N CA 1.501 54.522 53.050 -0.048 0.000 0.853 5 N CB -0.643 37.840 38.487 -0.007 0.000 1.008 5 N HN 0.655 nan 8.380 nan 0.000 0.424 6 L N 1.734 122.904 121.223 -0.088 0.000 2.042 6 L HA -0.155 4.190 4.340 0.009 0.000 0.210 6 L C 2.141 178.875 176.870 -0.226 0.000 1.076 6 L CA 1.815 56.566 54.840 -0.148 0.000 0.749 6 L CB -0.719 41.264 42.059 -0.126 0.000 0.893 6 L HN 0.259 nan 8.230 nan 0.000 0.432 7 E N -0.562 119.532 120.200 -0.178 0.000 2.110 7 E HA -0.226 4.129 4.350 0.009 0.000 0.193 7 E C 2.231 178.706 176.600 -0.209 0.000 0.988 7 E CA 1.527 57.812 56.400 -0.191 0.000 0.804 7 E CB -0.198 29.417 29.700 -0.141 0.000 0.745 7 E HN 0.657 nan 8.360 nan 0.000 0.458 8 I N 0.971 121.432 120.570 -0.182 0.000 2.179 8 I HA -0.274 3.902 4.170 0.009 0.000 0.242 8 I C 2.205 178.177 176.117 -0.242 0.000 1.088 8 I CA 0.609 61.795 61.300 -0.191 0.000 1.357 8 I CB -0.226 37.693 38.000 -0.134 0.000 1.051 8 I HN 0.236 nan 8.210 nan 0.000 0.409 9 I N 0.756 121.159 120.570 -0.278 0.000 2.226 9 I HA -0.238 3.938 4.170 0.009 0.000 0.245 9 I C 2.624 178.657 176.117 -0.139 0.000 1.100 9 I CA 1.578 62.652 61.300 -0.376 0.000 1.374 9 I CB -1.330 36.411 38.000 -0.431 0.000 1.057 9 I HN 0.253 nan 8.210 nan 0.000 0.413 10 R N 0.932 121.298 120.500 -0.224 0.000 2.105 10 R HA -0.148 4.197 4.340 0.009 0.000 0.239 10 R C 2.377 178.690 176.300 0.021 0.000 1.135 10 R CA 1.743 57.746 56.100 -0.162 0.000 0.967 10 R CB -0.451 29.599 30.300 -0.416 0.000 0.861 10 R HN 0.490 nan 8.270 nan 0.000 0.442 11 S N 0.111 115.735 115.700 -0.126 0.000 2.500 11 S HA -0.114 4.361 4.470 0.009 0.000 0.239 11 S C 1.848 176.449 174.600 0.002 0.000 0.989 11 S CA 1.444 59.538 58.200 -0.175 0.000 0.951 11 S CB -0.325 62.542 63.200 -0.555 0.000 0.759 11 S HN 0.468 nan 8.310 nan 0.000 0.523 12 T N -2.885 111.655 114.554 -0.023 0.000 3.081 12 T HA 0.246 4.602 4.350 0.009 0.000 0.250 12 T C 1.067 175.746 174.700 -0.034 0.000 1.100 12 T CA 0.015 62.076 62.100 -0.065 0.000 1.038 12 T CB -0.409 68.311 68.868 -0.246 0.000 0.962 12 T HN 0.540 nan 8.240 nan 0.000 0.516 13 Y N 0.232 120.654 120.300 0.204 0.000 2.585 13 Y HA 0.451 5.005 4.550 0.008 0.000 0.272 13 Y C 2.214 178.238 175.900 0.206 0.000 1.119 13 Y CA -0.368 57.891 58.100 0.265 0.000 1.255 13 Y CB 0.546 39.219 38.460 0.356 0.000 1.284 13 Y HN 0.117 nan 8.280 nan 0.000 0.499 14 E N 0.628 121.027 120.200 0.332 0.000 2.489 14 E HA 0.192 4.547 4.350 0.009 0.000 0.193 14 E C 0.928 177.625 176.600 0.162 0.000 1.057 14 E CA 0.331 56.865 56.400 0.223 0.000 0.866 14 E CB 0.291 30.085 29.700 0.158 0.000 0.916 14 E HN 0.436 nan 8.360 nan 0.000 0.500 15 G N 0.598 109.499 108.800 0.169 0.000 3.107 15 G HA2 0.342 4.307 3.960 0.009 0.000 0.232 15 G HA3 0.342 4.307 3.960 0.009 0.000 0.232 15 G C -0.166 174.806 174.900 0.120 0.000 1.339 15 G CA -0.188 44.993 45.100 0.134 0.000 1.033 15 G HN 0.137 nan 8.290 nan 0.000 0.567 16 S N -0.823 114.929 115.700 0.088 0.000 2.589 16 S HA 0.405 4.881 4.470 0.009 0.000 0.265 16 S C 1.757 176.399 174.600 0.070 0.000 1.342 16 S CA 0.460 58.703 58.200 0.072 0.000 1.005 16 S CB 1.193 64.419 63.200 0.043 0.000 0.909 16 S HN 1.420 nan 8.310 nan 0.000 0.555 17 A N 1.627 124.488 122.820 0.070 0.000 1.940 17 A HA -0.096 4.229 4.320 0.009 0.000 0.219 17 A C 2.519 180.107 177.584 0.006 0.000 1.176 17 A CA 2.192 54.265 52.037 0.061 0.000 0.631 17 A CB -1.723 17.322 19.000 0.074 0.000 0.814 17 A HN 1.326 nan 8.150 nan 0.000 0.446 18 S N 0.391 116.084 115.700 -0.010 0.000 2.368 18 S HA -0.170 4.306 4.470 0.009 0.000 0.224 18 S C 2.143 176.681 174.600 -0.102 0.000 1.029 18 S CA 1.733 59.901 58.200 -0.054 0.000 0.988 18 S CB -0.928 62.244 63.200 -0.045 0.000 0.838 18 S HN 0.876 nan 8.310 nan 0.000 0.462 19 S N 3.075 118.722 115.700 -0.088 0.000 2.368 19 S HA -0.088 4.387 4.470 0.009 0.000 0.224 19 S C 1.817 176.314 174.600 -0.172 0.000 1.029 19 S CA 1.023 59.103 58.200 -0.200 0.000 0.988 19 S CB -0.932 62.225 63.200 -0.072 0.000 0.838 19 S HN 0.491 nan 8.310 nan 0.000 0.462 20 N N 3.012 121.720 118.700 0.012 0.000 2.061 20 N HA -0.031 4.714 4.740 0.009 0.000 0.193 20 N C 1.961 177.438 175.510 -0.055 0.000 1.030 20 N CA 1.752 54.837 53.050 0.058 0.000 0.856 20 N CB -1.036 37.496 38.487 0.076 0.000 1.023 20 N HN 0.624 nan 8.380 nan 0.000 0.424 21 A N 0.964 123.707 122.820 -0.127 0.000 1.930 21 A HA -0.147 4.178 4.320 0.009 0.000 0.217 21 A C 2.187 179.658 177.584 -0.189 0.000 1.175 21 A CA 1.580 53.487 52.037 -0.217 0.000 0.627 21 A CB -0.428 18.444 19.000 -0.214 0.000 0.815 21 A HN 0.347 nan 8.150 nan 0.000 0.443 22 K N -0.976 119.310 120.400 -0.191 0.000 2.057 22 K HA -0.182 4.144 4.320 0.009 0.000 0.206 22 K C 1.823 178.342 176.600 -0.134 0.000 1.050 22 K CA 1.553 57.726 56.287 -0.191 0.000 0.935 22 K CB -0.363 31.984 32.500 -0.256 0.000 0.715 22 K HN 0.708 nan 8.250 nan 0.000 0.439 23 H N 0.044 119.070 119.070 -0.073 0.000 2.352 23 H HA -0.161 4.400 4.556 0.009 0.000 0.299 23 H C 2.051 177.333 175.328 -0.077 0.000 1.097 23 H CA 1.372 57.380 56.048 -0.067 0.000 1.311 23 H CB 0.046 29.770 29.762 -0.062 0.000 1.377 23 H HN 0.126 nan 8.280 nan 0.000 0.504 24 L N 0.785 122.019 121.223 0.017 0.000 1.994 24 L HA -0.109 4.236 4.340 0.009 0.000 0.208 24 L C 2.481 179.340 176.870 -0.019 0.000 1.071 24 L CA 1.796 56.626 54.840 -0.017 0.000 0.745 24 L CB -0.870 41.130 42.059 -0.099 0.000 0.892 24 L HN 0.240 nan 8.230 nan 0.000 0.431 25 A N -0.907 121.868 122.820 -0.075 0.000 1.940 25 A HA -0.254 4.071 4.320 0.009 0.000 0.219 25 A C 2.170 179.742 177.584 -0.020 0.000 1.176 25 A CA 1.953 53.950 52.037 -0.066 0.000 0.631 25 A CB -0.695 18.247 19.000 -0.098 0.000 0.814 25 A HN 0.639 nan 8.150 nan 0.000 0.446 26 E N -0.754 119.442 120.200 -0.006 0.000 2.204 26 E HA -0.025 4.331 4.350 0.009 0.000 0.194 26 E C 1.952 178.568 176.600 0.027 0.000 0.989 26 E CA 0.807 57.215 56.400 0.013 0.000 0.824 26 E CB -0.147 29.572 29.700 0.031 0.000 0.756 26 E HN 0.645 nan 8.360 nan 0.000 0.477 27 A N 0.418 123.260 122.820 0.036 0.000 2.169 27 A HA 0.150 4.476 4.320 0.009 0.000 0.210 27 A C 0.878 178.512 177.584 0.083 0.000 1.168 27 A CA -0.213 51.853 52.037 0.047 0.000 0.813 27 A CB 0.138 19.154 19.000 0.027 0.000 0.861 27 A HN 0.038 nan 8.150 nan 0.000 0.481 28 L N 1.222 122.502 121.223 0.095 0.000 2.410 28 L HA 0.154 4.500 4.340 0.009 0.000 0.273 28 L C 0.949 177.880 176.870 0.103 0.000 1.152 28 L CA -0.301 54.620 54.840 0.135 0.000 0.855 28 L CB 0.994 43.125 42.059 0.120 0.000 1.129 28 L HN 0.245 nan 8.230 nan 0.000 0.463 29 S N 1.567 117.339 115.700 0.121 0.000 2.593 29 S HA -0.006 4.469 4.470 0.009 0.000 0.269 29 S C 1.175 175.826 174.600 0.084 0.000 1.334 29 S CA -0.330 57.927 58.200 0.095 0.000 1.015 29 S CB 0.918 64.180 63.200 0.103 0.000 0.912 29 S HN 0.760 nan 8.310 nan 0.000 0.541 30 E N 1.672 121.909 120.200 0.063 0.000 2.118 30 E HA -0.121 4.234 4.350 0.009 0.000 0.195 30 E C 0.509 177.147 176.600 0.064 0.000 0.992 30 E CA 1.160 57.592 56.400 0.053 0.000 0.804 30 E CB 0.049 29.773 29.700 0.040 0.000 0.741 30 E HN 0.523 nan 8.360 nan 0.000 0.458 31 K N 0.586 121.031 120.400 0.074 0.000 2.832 31 K HA 0.167 4.493 4.320 0.009 0.000 0.211 31 K C -0.517 176.147 176.600 0.108 0.000 1.112 31 K CA -0.317 56.017 56.287 0.080 0.000 1.108 31 K CB 1.538 34.076 32.500 0.064 0.000 0.899 31 K HN -0.070 nan 8.250 nan 0.000 0.464 32 V N 1.977 121.973 119.914 0.136 0.000 2.644 32 V HA -0.089 4.037 4.120 0.009 0.000 0.305 32 V C -0.011 176.212 176.094 0.215 0.000 1.053 32 V CA 0.519 62.936 62.300 0.195 0.000 1.186 32 V CB 0.640 32.617 31.823 0.256 0.000 0.895 32 V HN 0.416 nan 8.190 nan 0.000 0.490 33 E N 7.839 128.164 120.200 0.209 0.000 2.109 33 E HA 0.216 4.571 4.350 0.009 0.000 0.278 33 E C -1.197 175.569 176.600 0.277 0.000 0.954 33 E CA -0.703 55.815 56.400 0.196 0.000 0.779 33 E CB 0.793 30.558 29.700 0.110 0.000 1.093 33 E HN 0.812 nan 8.360 nan 0.000 0.401 34 W N 5.483 126.858 121.300 0.125 0.000 2.424 34 W HA 0.324 4.991 4.660 0.011 0.000 0.318 34 W C -1.509 175.113 176.519 0.171 0.000 1.016 34 W CA -0.502 56.959 57.345 0.193 0.000 1.268 34 W CB 1.673 31.237 29.460 0.173 0.000 1.297 34 W HN 0.363 nan 8.180 nan 0.000 0.428 35 T N 5.721 120.335 114.554 0.101 0.000 2.772 35 T HA 0.213 4.568 4.350 0.009 0.000 0.288 35 T C -0.107 174.603 174.700 0.018 0.000 0.994 35 T CA -0.407 61.709 62.100 0.027 0.000 0.951 35 T CB 1.687 70.473 68.868 -0.137 0.000 0.933 35 T HN 0.199 nan 8.240 nan 0.000 0.447 36 E N 1.880 122.200 120.200 0.200 0.000 2.301 36 E HA 0.504 4.860 4.350 0.009 0.000 0.275 36 E C 0.149 176.768 176.600 0.032 0.000 1.030 36 E CA -0.557 55.938 56.400 0.159 0.000 0.852 36 E CB 1.490 31.428 29.700 0.397 0.000 1.060 36 E HN 0.759 nan 8.360 nan 0.000 0.401 37 A N 2.162 124.954 122.820 -0.046 0.000 2.531 37 A HA -0.077 4.248 4.320 0.009 0.000 0.236 37 A C 1.321 178.941 177.584 0.060 0.000 1.062 37 A CA 0.299 52.307 52.037 -0.049 0.000 0.760 37 A CB 0.092 19.072 19.000 -0.033 0.000 0.995 37 A HN 0.842 nan 8.150 nan 0.000 0.501 38 E N 2.051 122.260 120.200 0.016 0.000 2.097 38 E HA -0.196 4.160 4.350 0.009 0.000 0.196 38 E C 1.749 178.386 176.600 0.061 0.000 1.000 38 E CA 1.537 57.957 56.400 0.033 0.000 0.804 38 E CB -0.272 29.431 29.700 0.005 0.000 0.740 38 E HN 0.850 nan 8.360 nan 0.000 0.454 39 G N -0.026 108.818 108.800 0.073 0.000 2.650 39 G HA2 -0.133 3.832 3.960 0.009 0.000 0.214 39 G HA3 -0.133 3.832 3.960 0.009 0.000 0.214 39 G C 0.373 175.327 174.900 0.090 0.000 1.136 39 G CA -0.359 44.783 45.100 0.071 0.000 0.789 39 G HN 0.194 nan 8.290 nan 0.000 0.536 40 F N 1.974 121.895 119.950 -0.049 0.000 2.450 40 F HA 0.311 4.844 4.527 0.010 0.000 0.339 40 F C -0.789 174.907 175.800 -0.172 0.000 1.146 40 F CA -2.386 55.544 58.000 -0.116 0.000 1.267 40 F CB 1.504 40.454 39.000 -0.083 0.000 1.178 40 F HN -0.136 nan 8.300 nan 0.000 0.585 41 P HA -0.198 nan 4.420 nan 0.000 0.220 41 P C 0.072 177.147 177.300 -0.375 0.000 1.148 41 P CA 1.717 64.417 63.100 -0.665 0.000 0.803 41 P CB -0.119 31.000 31.700 -0.968 0.000 0.782 42 Y N -0.036 120.253 120.300 -0.018 0.000 2.658 42 Y HA 0.450 5.005 4.550 0.008 0.000 0.276 42 Y C 1.706 177.809 175.900 0.338 0.000 1.167 42 Y CA -1.647 56.553 58.100 0.166 0.000 1.230 42 Y CB -1.044 37.492 38.460 0.127 0.000 1.144 42 Y HN -0.168 nan 8.280 nan 0.000 0.529 43 G N 0.543 109.546 108.800 0.337 0.000 2.391 43 G HA2 0.380 4.346 3.960 0.009 0.000 0.234 43 G HA3 0.380 4.346 3.960 0.009 0.000 0.234 43 G C 0.507 175.520 174.900 0.189 0.000 1.284 43 G CA 0.794 46.045 45.100 0.253 0.000 0.873 43 G HN 0.660 nan 8.290 nan 0.000 0.549 44 G N -0.314 108.513 108.800 0.045 0.000 2.369 44 G HA2 0.440 4.405 3.960 0.009 0.000 0.307 44 G HA3 0.440 4.405 3.960 0.009 0.000 0.307 44 G C -0.749 173.879 174.900 -0.453 0.000 1.327 44 G CA -0.335 44.621 45.100 -0.239 0.000 0.963 44 G HN 0.894 nan 8.290 nan 0.000 0.590 45 T N 0.803 115.014 114.554 -0.571 0.000 2.797 45 T HA 0.680 5.036 4.350 0.009 0.000 0.279 45 T C -1.291 173.060 174.700 -0.580 0.000 0.991 45 T CA -0.056 61.802 62.100 -0.403 0.000 0.979 45 T CB 0.931 69.704 68.868 -0.159 0.000 0.943 45 T HN 0.443 nan 8.240 nan 0.000 0.444 46 Y N 2.401 122.788 120.300 0.146 0.000 2.409 46 Y HA 0.589 5.145 4.550 0.010 0.000 0.343 46 Y C -0.107 175.863 175.900 0.118 0.000 0.973 46 Y CA -1.591 56.569 58.100 0.100 0.000 1.064 46 Y CB 1.165 39.656 38.460 0.052 0.000 1.207 46 Y HN 0.364 nan 8.280 nan 0.000 0.452 47 I N 3.099 123.791 120.570 0.205 0.000 2.355 47 I HA 0.624 4.800 4.170 0.009 0.000 0.288 47 I C 0.507 176.696 176.117 0.120 0.000 0.999 47 I CA -0.471 60.918 61.300 0.149 0.000 1.163 47 I CB 0.702 38.760 38.000 0.098 0.000 1.316 47 I HN 0.786 nan 8.210 nan 0.000 0.454 48 G N 4.250 113.120 108.800 0.117 0.000 2.712 48 G HA2 -0.110 3.856 3.960 0.009 0.000 0.686 48 G HA3 -0.110 3.856 3.960 0.009 0.000 0.686 48 G C 0.416 175.329 174.900 0.022 0.000 1.321 48 G CA -0.324 44.818 45.100 0.070 0.000 0.813 48 G HN 0.513 nan 8.290 nan 0.000 0.599 49 V N 0.793 120.703 119.914 -0.007 0.000 2.332 49 V HA -0.139 3.987 4.120 0.009 0.000 0.248 49 V C 2.509 178.545 176.094 -0.097 0.000 1.055 49 V CA 3.320 65.578 62.300 -0.071 0.000 1.038 49 V CB -0.476 31.309 31.823 -0.063 0.000 0.651 49 V HN 0.972 nan 8.190 nan 0.000 0.450 50 E N -0.217 119.947 120.200 -0.060 0.000 2.033 50 E HA -0.266 4.090 4.350 0.009 0.000 0.199 50 E C 2.189 178.735 176.600 -0.091 0.000 1.011 50 E CA 1.842 58.203 56.400 -0.066 0.000 0.815 50 E CB -0.441 29.237 29.700 -0.036 0.000 0.755 50 E HN 0.690 nan 8.360 nan 0.000 0.451 51 A N 0.741 123.523 122.820 -0.063 0.000 1.933 51 A HA -0.064 4.261 4.320 0.009 0.000 0.218 51 A C 1.440 178.873 177.584 -0.253 0.000 1.175 51 A CA 0.740 52.731 52.037 -0.077 0.000 0.628 51 A CB -0.532 18.511 19.000 0.071 0.000 0.814 51 A HN 0.256 nan 8.150 nan 0.000 0.444 55 N N 0.413 118.856 118.700 -0.428 0.000 2.392 55 N HA 0.050 4.796 4.740 0.009 0.000 0.177 55 N C 1.280 176.414 175.510 -0.626 0.000 1.066 55 N CA 1.120 53.848 53.050 -0.537 0.000 0.895 55 N CB 1.683 39.672 38.487 -0.831 0.000 0.988 55 N HN 0.047 nan 8.380 nan 0.000 0.457 56 V N -0.525 119.013 119.914 -0.627 0.000 3.444 56 V HA 0.117 4.243 4.120 0.009 0.000 0.210 56 V C 1.408 177.150 176.094 -0.587 0.000 1.217 56 V CA 0.141 62.068 62.300 -0.620 0.000 1.302 56 V CB -0.589 30.823 31.823 -0.687 0.000 1.341 56 V HN -0.114 nan 8.190 nan 0.000 0.522 57 F N 2.298 122.033 119.950 -0.359 0.000 2.186 57 F HA -0.153 4.379 4.527 0.008 0.000 0.299 57 F C 2.847 178.517 175.800 -0.216 0.000 1.090 57 F CA 1.745 59.591 58.000 -0.257 0.000 1.307 57 F CB -0.671 38.180 39.000 -0.249 0.000 1.019 57 F HN 0.286 nan 8.300 nan 0.000 0.489 58 S N 0.462 116.110 115.700 -0.086 0.000 2.399 58 S HA -0.185 4.291 4.470 0.009 0.000 0.231 58 S C 2.029 176.552 174.600 -0.129 0.000 1.022 58 S CA 0.932 59.077 58.200 -0.092 0.000 0.983 58 S CB -0.530 62.600 63.200 -0.117 0.000 0.803 58 S HN 0.404 nan 8.310 nan 0.000 0.480 59 R N 0.812 121.141 120.500 -0.284 0.000 2.093 59 R HA 0.243 4.588 4.340 0.009 0.000 0.224 59 R C 2.372 178.634 176.300 -0.062 0.000 1.101 59 R CA 1.082 56.984 56.100 -0.329 0.000 0.979 59 R CB -0.658 29.119 30.300 -0.872 0.000 0.877 59 R HN 0.390 nan 8.270 nan 0.000 0.441 60 L N 0.098 121.253 121.223 -0.114 0.000 2.079 60 L HA -0.128 4.217 4.340 0.009 0.000 0.210 60 L C 2.513 179.501 176.870 0.197 0.000 1.081 60 L CA 1.478 56.316 54.840 -0.004 0.000 0.752 60 L CB -0.721 41.148 42.059 -0.316 0.000 0.896 60 L HN 0.367 nan 8.230 nan 0.000 0.433 61 G N -0.601 108.277 108.800 0.129 0.000 2.394 61 G HA2 -0.232 3.734 3.960 0.009 0.000 0.214 61 G HA3 -0.232 3.734 3.960 0.009 0.000 0.214 61 G C 1.788 176.774 174.900 0.144 0.000 1.176 61 G CA 0.878 46.068 45.100 0.150 0.000 0.786 61 G HN 0.492 nan 8.290 nan 0.000 0.533 62 S N 0.135 115.887 115.700 0.087 0.000 2.446 62 S HA 0.094 4.570 4.470 0.009 0.000 0.225 62 S C 1.777 176.383 174.600 0.009 0.000 1.016 62 S CA 1.062 59.281 58.200 0.033 0.000 0.943 62 S CB -0.014 63.175 63.200 -0.019 0.000 0.786 62 S HN 0.497 nan 8.310 nan 0.000 0.508 63 E N -0.572 119.661 120.200 0.054 0.000 2.472 63 E HA 0.157 4.513 4.350 0.009 0.000 0.196 63 E C -0.923 175.442 176.600 -0.391 0.000 1.033 63 E CA -0.065 56.222 56.400 -0.188 0.000 0.886 63 E CB 0.241 29.869 29.700 -0.120 0.000 0.944 63 E HN 0.586 nan 8.360 nan 0.000 0.492 64 W N 0.605 121.968 121.300 0.105 0.000 2.950 64 W HA 0.384 5.050 4.660 0.010 0.000 0.340 64 W C -0.210 176.412 176.519 0.170 0.000 1.139 64 W CA -0.831 56.644 57.345 0.216 0.000 1.188 64 W CB 0.806 30.529 29.460 0.438 0.000 1.426 64 W HN -0.289 nan 8.180 nan 0.000 0.531 65 N N 2.307 121.240 118.700 0.388 0.000 2.438 65 N HA 0.151 4.896 4.740 0.009 0.000 0.282 65 N C -0.525 175.170 175.510 0.309 0.000 1.037 65 N CA -0.017 53.199 53.050 0.277 0.000 0.942 65 N CB 1.068 39.657 38.487 0.170 0.000 1.136 65 N HN 0.532 nan 8.380 nan 0.000 0.481 66 D N 0.929 121.481 120.400 0.253 0.000 2.723 66 D HA -0.269 4.376 4.640 0.009 0.000 0.236 66 D C -0.425 176.005 176.300 0.216 0.000 1.138 66 D CA 0.693 54.815 54.000 0.203 0.000 0.676 66 D CB -1.595 39.286 40.800 0.134 0.000 1.069 66 D HN 0.541 nan 8.370 nan 0.000 0.430 67 Y N 0.960 121.391 120.300 0.218 0.000 2.632 67 Y HA 0.114 4.669 4.550 0.009 0.000 0.329 67 Y C 0.637 176.641 175.900 0.173 0.000 1.174 67 Y CA 0.820 59.020 58.100 0.168 0.000 1.469 67 Y CB 0.573 39.097 38.460 0.107 0.000 1.242 67 Y HN -0.099 nan 8.280 nan 0.000 0.540 68 K N 3.947 124.306 120.400 -0.069 0.000 2.468 68 K HA 0.875 5.200 4.320 0.009 0.000 0.252 68 K C -1.663 175.090 176.600 0.255 0.000 0.932 68 K CA -0.182 56.193 56.287 0.147 0.000 0.794 68 K CB 1.440 33.987 32.500 0.078 0.000 1.241 68 K HN 0.864 nan 8.250 nan 0.000 0.428 69 A N 2.489 125.580 122.820 0.453 0.000 2.291 69 A HA 0.682 5.008 4.320 0.009 0.000 0.311 69 A C -0.651 177.210 177.584 0.462 0.000 1.224 69 A CA -0.477 51.913 52.037 0.589 0.000 0.821 69 A CB 1.129 20.557 19.000 0.713 0.000 1.172 69 A HN 0.706 nan 8.150 nan 0.000 0.494 70 S N 0.917 116.795 115.700 0.296 0.000 2.472 70 S HA 0.603 5.079 4.470 0.009 0.000 0.303 70 S C -0.317 174.219 174.600 -0.106 0.000 1.099 70 S CA -0.550 57.710 58.200 0.100 0.000 1.077 70 S CB 1.673 64.885 63.200 0.020 0.000 1.031 70 S HN 0.574 nan 8.310 nan 0.000 0.487 71 V N 3.928 123.706 119.914 -0.228 0.000 2.435 71 V HA 0.402 4.528 4.120 0.009 0.000 0.290 71 V C 0.089 175.937 176.094 -0.411 0.000 1.030 71 V CA -0.887 61.104 62.300 -0.515 0.000 0.881 71 V CB 1.116 32.394 31.823 -0.910 0.000 0.983 71 V HN 0.999 nan 8.190 nan 0.000 0.445 75 H N 1.747 120.914 119.070 0.161 0.000 2.589 75 H HA 0.374 4.936 4.556 0.010 0.000 0.351 75 H C -1.167 174.222 175.328 0.102 0.000 1.074 75 H CA -0.925 55.178 56.048 0.093 0.000 1.203 75 H CB 2.322 32.112 29.762 0.045 0.000 1.558 75 H HN 0.679 nan 8.280 nan 0.000 0.522 76 E N 2.388 122.698 120.200 0.184 0.000 2.146 76 E HA 0.278 4.633 4.350 0.009 0.000 0.282 76 E C -0.372 176.291 176.600 0.104 0.000 0.989 76 E CA -0.686 55.789 56.400 0.124 0.000 0.799 76 E CB 2.066 31.812 29.700 0.076 0.000 1.088 76 E HN 0.188 nan 8.360 nan 0.000 0.397 77 V N 2.957 122.926 119.914 0.091 0.000 2.461 77 V HA 0.036 4.162 4.120 0.009 0.000 0.275 77 V C 0.491 176.611 176.094 0.044 0.000 1.047 77 V CA -0.321 62.015 62.300 0.060 0.000 0.955 77 V CB 1.474 33.331 31.823 0.056 0.000 0.988 77 V HN 0.633 nan 8.190 nan 0.000 0.471 78 S N 4.105 119.823 115.700 0.030 0.000 2.516 78 S HA 0.407 4.883 4.470 0.009 0.000 0.282 78 S C 1.252 175.864 174.600 0.021 0.000 1.286 78 S CA 0.596 58.810 58.200 0.023 0.000 1.066 78 S CB -0.030 63.179 63.200 0.015 0.000 0.884 78 S HN 1.814 nan 8.310 nan 0.000 0.491 79 G N 3.889 112.702 108.800 0.022 0.000 2.143 79 G HA2 -0.202 3.763 3.960 0.009 0.000 0.249 79 G HA3 -0.202 3.763 3.960 0.009 0.000 0.249 79 G C -0.113 174.802 174.900 0.025 0.000 0.981 79 G CA 0.530 45.642 45.100 0.020 0.000 0.665 79 G HN 0.730 nan 8.290 nan 0.000 0.528 80 K N -0.629 119.790 120.400 0.033 0.000 2.480 80 K HA 0.472 4.797 4.320 0.009 0.000 0.258 80 K C -1.404 175.227 176.600 0.050 0.000 0.990 80 K CA -1.027 55.285 56.287 0.041 0.000 0.857 80 K CB 1.330 33.856 32.500 0.044 0.000 1.384 80 K HN -0.082 nan 8.250 nan 0.000 0.446 81 D N 1.730 122.165 120.400 0.059 0.000 3.110 81 D HA 0.180 4.825 4.640 0.009 0.000 0.254 81 D C -0.862 175.496 176.300 0.098 0.000 1.283 81 D CA 0.100 54.141 54.000 0.069 0.000 0.944 81 D CB 0.400 41.238 40.800 0.064 0.000 1.066 81 D HN 0.029 nan 8.370 nan 0.000 0.496 82 V N 1.532 121.509 119.914 0.105 0.000 2.588 82 V HA 0.408 4.534 4.120 0.009 0.000 0.304 82 V C -0.219 175.977 176.094 0.169 0.000 1.042 82 V CA -0.779 61.606 62.300 0.143 0.000 0.877 82 V CB 2.744 34.633 31.823 0.111 0.000 0.996 82 V HN 0.086 nan 8.190 nan 0.000 0.425 83 I N 5.539 126.260 120.570 0.252 0.000 2.436 83 I HA 0.529 4.705 4.170 0.009 0.000 0.289 83 I C -0.452 175.911 176.117 0.411 0.000 1.010 83 I CA -0.407 61.069 61.300 0.293 0.000 1.098 83 I CB 1.957 40.108 38.000 0.251 0.000 1.266 83 I HN 0.452 nan 8.210 nan 0.000 0.434 84 I N 4.968 125.751 120.570 0.354 0.000 2.389 84 I HA 0.537 4.712 4.170 0.009 0.000 0.288 84 I C 0.147 176.465 176.117 0.335 0.000 0.999 84 I CA -0.591 60.905 61.300 0.327 0.000 1.129 84 I CB 2.039 40.151 38.000 0.188 0.000 1.288 84 I HN 0.628 nan 8.210 nan 0.000 0.444 85 A N 6.081 129.088 122.820 0.310 0.000 2.303 85 A HA 0.566 4.892 4.320 0.009 0.000 0.320 85 A C -0.455 177.072 177.584 -0.096 0.000 1.192 85 A CA -0.549 51.506 52.037 0.031 0.000 0.821 85 A CB 0.596 19.656 19.000 0.099 0.000 1.188 85 A HN 0.732 nan 8.150 nan 0.000 0.492 86 E N 1.227 121.262 120.200 -0.274 0.000 2.197 86 E HA 0.563 4.918 4.350 0.009 0.000 0.281 86 E C 0.304 176.462 176.600 -0.736 0.000 0.995 86 E CA -0.222 55.935 56.400 -0.406 0.000 0.808 86 E CB 1.867 31.423 29.700 -0.239 0.000 1.093 86 E HN 0.829 nan 8.360 nan 0.000 0.394 90 S N 0.020 115.437 115.700 -0.471 0.000 2.596 90 S HA 1.022 5.497 4.470 0.009 0.000 0.270 90 S C -0.565 173.543 174.600 -0.819 0.000 1.155 90 S CA -0.330 57.354 58.200 -0.859 0.000 0.827 90 S CB 2.566 65.526 63.200 -0.400 0.000 1.130 90 S HN 1.803 nan 8.310 nan 0.000 0.467 91 G N -0.491 107.941 108.800 -0.613 0.000 2.316 91 G HA2 0.474 4.440 3.960 0.009 0.000 0.296 91 G HA3 0.474 4.440 3.960 0.009 0.000 0.296 91 G C -2.182 172.949 174.900 0.385 0.000 1.399 91 G CA -0.262 44.853 45.100 0.026 0.000 0.833 91 G HN 1.316 nan 8.290 nan 0.000 0.565 92 V N 0.627 120.867 119.914 0.544 0.000 2.487 92 V HA 0.468 4.594 4.120 0.009 0.000 0.298 92 V C -0.830 175.603 176.094 0.565 0.000 1.028 92 V CA -0.824 61.769 62.300 0.488 0.000 0.860 92 V CB 1.535 33.514 31.823 0.260 0.000 0.991 92 V HN 0.743 nan 8.190 nan 0.000 0.427 93 Y N 4.143 124.569 120.300 0.211 0.000 2.436 93 Y HA 0.224 4.779 4.550 0.009 0.000 0.336 93 Y C 1.459 177.231 175.900 -0.214 0.000 1.049 93 Y CA -0.291 57.585 58.100 -0.374 0.000 1.294 93 Y CB 0.924 39.026 38.460 -0.598 0.000 1.179 93 Y HN 0.661 nan 8.280 nan 0.000 0.520 94 K N 2.430 122.481 120.400 -0.581 0.000 2.063 94 K HA -0.181 4.144 4.320 0.009 0.000 0.208 94 K C 1.097 177.484 176.600 -0.356 0.000 1.048 94 K CA 1.893 57.964 56.287 -0.360 0.000 0.928 94 K CB 0.109 32.413 32.500 -0.325 0.000 0.713 94 K HN 0.692 nan 8.250 nan 0.000 0.442 95 D N -0.314 119.728 120.400 -0.597 0.000 2.178 95 D HA -0.097 4.549 4.640 0.009 0.000 0.202 95 D C 1.896 178.131 176.300 -0.108 0.000 0.974 95 D CA 1.584 55.395 54.000 -0.315 0.000 0.841 95 D CB 0.001 40.611 40.800 -0.318 0.000 0.953 95 D HN 0.388 nan 8.370 nan 0.000 0.478 96 T N -4.385 110.159 114.554 -0.015 0.000 2.990 96 T HA 0.326 4.681 4.350 0.009 0.000 0.250 96 T C 1.738 176.466 174.700 0.047 0.000 1.041 96 T CA 0.712 62.846 62.100 0.057 0.000 1.010 96 T CB 0.707 69.652 68.868 0.128 0.000 1.003 96 T HN 0.135 nan 8.240 nan 0.000 0.499 97 G N 1.827 110.651 108.800 0.040 0.000 2.168 97 G HA2 -0.271 3.695 3.960 0.009 0.000 0.263 97 G HA3 -0.271 3.695 3.960 0.009 0.000 0.263 97 G C -0.063 174.900 174.900 0.104 0.000 0.977 97 G CA 0.326 45.462 45.100 0.059 0.000 0.659 97 G HN 0.668 nan 8.290 nan 0.000 0.533 98 K N 0.984 121.470 120.400 0.143 0.000 2.205 98 K HA 0.536 4.861 4.320 0.009 0.000 0.279 98 K C 0.354 177.107 176.600 0.256 0.000 1.027 98 K CA -0.267 56.119 56.287 0.165 0.000 0.932 98 K CB 1.184 33.769 32.500 0.142 0.000 1.032 98 K HN 0.146 nan 8.250 nan 0.000 0.466 99 S N 2.124 117.956 115.700 0.219 0.000 2.632 99 S HA 0.550 5.025 4.470 0.009 0.000 0.271 99 S C -0.529 174.266 174.600 0.325 0.000 1.260 99 S CA -0.717 57.629 58.200 0.243 0.000 1.010 99 S CB 0.268 63.540 63.200 0.121 0.000 0.965 99 S HN 0.505 nan 8.310 nan 0.000 0.534 100 F N -0.689 119.346 119.950 0.142 0.000 2.685 100 F HA 0.784 5.316 4.527 0.009 0.000 0.315 100 F C -1.062 174.782 175.800 0.073 0.000 1.126 100 F CA -1.081 56.981 58.000 0.104 0.000 0.950 100 F CB 1.168 40.244 39.000 0.126 0.000 1.360 100 F HN 0.451 nan 8.300 nan 0.000 0.469 101 E N 1.013 121.173 120.200 -0.065 0.000 2.272 101 E HA 0.745 5.100 4.350 0.009 0.000 0.269 101 E C -1.606 175.129 176.600 0.224 0.000 0.877 101 E CA -1.400 54.913 56.400 -0.145 0.000 0.755 101 E CB 2.359 32.015 29.700 -0.073 0.000 1.192 101 E HN 0.976 nan 8.360 nan 0.000 0.422 102 A N 2.800 125.803 122.820 0.305 0.000 2.459 102 A HA 0.387 4.713 4.320 0.009 0.000 0.296 102 A C -0.755 176.989 177.584 0.267 0.000 1.039 102 A CA -0.861 51.410 52.037 0.391 0.000 0.698 102 A CB 1.210 20.581 19.000 0.618 0.000 1.261 102 A HN 0.463 nan 8.150 nan 0.000 0.405 103 E N 1.013 121.287 120.200 0.124 0.000 2.398 103 E HA 0.482 4.838 4.350 0.009 0.000 0.263 103 E C -0.785 175.838 176.600 0.039 0.000 1.046 103 E CA 0.441 56.818 56.400 -0.038 0.000 0.908 103 E CB 0.732 30.395 29.700 -0.062 0.000 0.963 103 E HN 0.572 nan 8.360 nan 0.000 0.431 104 F N -1.397 118.429 119.950 -0.208 0.000 2.626 104 F HA 0.649 5.181 4.527 0.008 0.000 0.311 104 F C -1.172 174.482 175.800 -0.244 0.000 1.088 104 F CA -1.280 56.583 58.000 -0.229 0.000 0.949 104 F CB 0.885 39.572 39.000 -0.521 0.000 1.322 104 F HN 0.041 nan 8.300 nan 0.000 0.461 105 V N 1.619 121.654 119.914 0.201 0.000 2.540 105 V HA 0.419 4.544 4.120 0.009 0.000 0.302 105 V C -1.029 175.256 176.094 0.319 0.000 1.035 105 V CA -0.582 61.807 62.300 0.149 0.000 0.873 105 V CB 1.797 33.608 31.823 -0.020 0.000 0.992 105 V HN 0.926 nan 8.190 nan 0.000 0.428 106 H N 2.676 121.869 119.070 0.206 0.000 2.481 106 H HA 0.621 5.182 4.556 0.008 0.000 0.333 106 H C -0.919 174.294 175.328 -0.191 0.000 1.066 106 H CA -0.906 55.032 56.048 -0.184 0.000 1.209 106 H CB 2.197 31.951 29.762 -0.014 0.000 1.445 106 H HN 0.417 nan 8.280 nan 0.000 0.488 107 V N 4.161 123.887 119.914 -0.313 0.000 2.347 107 V HA 0.120 4.246 4.120 0.009 0.000 0.280 107 V C -0.833 175.101 176.094 -0.266 0.000 1.021 107 V CA -0.714 61.507 62.300 -0.132 0.000 0.847 107 V CB 0.291 32.091 31.823 -0.038 0.000 0.990 107 V HN 0.673 nan 8.190 nan 0.000 0.444 108 W N 3.221 124.555 121.300 0.057 0.000 2.478 108 W HA 0.678 5.342 4.660 0.006 0.000 0.318 108 W C 0.078 176.649 176.519 0.087 0.000 1.062 108 W CA -0.389 57.017 57.345 0.102 0.000 1.210 108 W CB 1.329 30.909 29.460 0.201 0.000 1.325 108 W HN 0.441 nan 8.180 nan 0.000 0.496 109 Q N 2.827 122.812 119.800 0.309 0.000 2.353 109 Q HA 0.685 5.031 4.340 0.009 0.000 0.268 109 Q C -1.623 174.501 176.000 0.205 0.000 1.045 109 Q CA -0.733 55.192 55.803 0.204 0.000 0.811 109 Q CB 1.506 30.322 28.738 0.129 0.000 1.305 109 Q HN 0.541 nan 8.270 nan 0.000 0.447 110 L N 2.042 123.358 121.223 0.156 0.000 2.341 110 L HA 0.576 4.921 4.340 0.009 0.000 0.267 110 L C -0.886 176.040 176.870 0.093 0.000 1.009 110 L CA -0.505 54.412 54.840 0.129 0.000 0.819 110 L CB 2.325 44.447 42.059 0.106 0.000 1.323 110 L HN 0.614 nan 8.230 nan 0.000 0.425 111 E N 1.237 121.486 120.200 0.082 0.000 2.260 111 E HA 0.250 4.606 4.350 0.009 0.000 0.266 111 E C -0.845 175.786 176.600 0.052 0.000 0.887 111 E CA -0.658 55.780 56.400 0.062 0.000 0.777 111 E CB 1.462 31.200 29.700 0.062 0.000 1.205 111 E HN 0.599 nan 8.360 nan 0.000 0.414 112 N N 2.267 120.992 118.700 0.041 0.000 2.710 112 N HA -0.262 4.484 4.740 0.009 0.000 0.249 112 N C 0.601 176.130 175.510 0.031 0.000 1.059 112 N CA 1.678 54.747 53.050 0.032 0.000 0.720 112 N CB -1.085 37.420 38.487 0.030 0.000 0.983 112 N HN 0.993 nan 8.380 nan 0.000 0.544 113 G N -1.885 106.935 108.800 0.033 0.000 2.162 113 G HA2 -0.332 3.634 3.960 0.009 0.000 0.260 113 G HA3 -0.332 3.634 3.960 0.009 0.000 0.260 113 G C -0.122 174.799 174.900 0.036 0.000 0.976 113 G CA 0.855 45.970 45.100 0.026 0.000 0.655 113 G HN 0.512 nan 8.290 nan 0.000 0.533 114 K N 0.153 120.586 120.400 0.055 0.000 2.123 114 K HA 0.622 4.948 4.320 0.009 0.000 0.259 114 K C 0.542 177.209 176.600 0.112 0.000 0.960 114 K CA -1.105 55.227 56.287 0.074 0.000 0.872 114 K CB 1.506 34.049 32.500 0.071 0.000 1.079 114 K HN 0.239 nan 8.250 nan 0.000 0.440 115 I N 2.802 123.464 120.570 0.152 0.000 2.436 115 I HA -0.053 4.122 4.170 0.009 0.000 0.289 115 I C 1.497 177.754 176.117 0.233 0.000 1.083 115 I CA -0.168 61.277 61.300 0.242 0.000 1.372 115 I CB 0.540 38.754 38.000 0.355 0.000 1.408 115 I HN 0.390 nan 8.210 nan 0.000 0.516 116 V N 2.404 122.443 119.914 0.209 0.000 3.523 116 V HA 0.329 4.454 4.120 0.009 0.000 0.255 116 V C 0.612 176.814 176.094 0.179 0.000 1.226 116 V CA 0.435 62.838 62.300 0.172 0.000 1.092 116 V CB -0.379 31.518 31.823 0.123 0.000 0.817 116 V HN 0.640 nan 8.190 nan 0.000 0.458 117 K N 0.171 120.688 120.400 0.195 0.000 2.523 117 K HA 0.585 4.910 4.320 0.009 0.000 0.257 117 K C -2.063 174.601 176.600 0.108 0.000 0.932 117 K CA -0.419 55.949 56.287 0.136 0.000 0.812 117 K CB 3.116 35.655 32.500 0.065 0.000 1.326 117 K HN 0.196 nan 8.250 nan 0.000 0.433 118 F N 2.037 121.816 119.950 -0.285 0.000 2.569 118 F HA 0.518 5.051 4.527 0.010 0.000 0.312 118 F C -1.441 173.923 175.800 -0.727 0.000 1.109 118 F CA -0.532 57.005 58.000 -0.771 0.000 0.919 118 F CB 1.769 39.815 39.000 -1.590 0.000 1.211 118 F HN 0.351 nan 8.300 nan 0.000 0.446 119 K N 5.139 124.688 120.400 -1.419 0.000 2.482 119 K HA 0.287 4.613 4.320 0.009 0.000 0.251 119 K C -1.628 174.170 176.600 -1.337 0.000 0.936 119 K CA -0.704 54.923 56.287 -1.099 0.000 0.791 119 K CB 1.920 34.080 32.500 -0.566 0.000 1.213 119 K HN 0.845 nan 8.250 nan 0.000 0.428 120 Q N 3.735 122.943 119.800 -0.986 0.000 2.257 120 Q HA 0.229 4.574 4.340 0.009 0.000 0.255 120 Q C -1.578 174.176 176.000 -0.410 0.000 0.920 120 Q CA -0.540 54.956 55.803 -0.511 0.000 0.927 120 Q CB 0.750 29.320 28.738 -0.279 0.000 1.229 120 Q HN 0.555 nan 8.270 nan 0.000 0.433 121 Y N 2.027 122.295 120.300 -0.054 0.000 2.364 121 Y HA 0.622 5.175 4.550 0.005 0.000 0.340 121 Y C -0.384 175.572 175.900 0.093 0.000 0.975 121 Y CA -0.680 57.421 58.100 0.000 0.000 1.089 121 Y CB 2.147 40.596 38.460 -0.018 0.000 1.192 121 Y HN 0.422 nan 8.280 nan 0.000 0.454 122 V N 2.602 122.657 119.914 0.235 0.000 2.969 122 V HA 0.295 4.421 4.120 0.009 0.000 0.304 122 V C -1.264 174.976 176.094 0.243 0.000 1.192 122 V CA -0.814 61.653 62.300 0.277 0.000 0.962 122 V CB 2.229 34.235 31.823 0.306 0.000 1.045 122 V HN 0.764 nan 8.190 nan 0.000 0.428 123 D N 3.438 123.988 120.400 0.251 0.000 2.541 123 D HA 0.119 4.765 4.640 0.009 0.000 0.231 123 D C 1.479 177.920 176.300 0.235 0.000 1.163 123 D CA 0.917 55.047 54.000 0.215 0.000 1.077 123 D CB 0.560 41.475 40.800 0.192 0.000 1.110 123 D HN 0.763 nan 8.370 nan 0.000 0.499 124 S N 1.607 117.438 115.700 0.219 0.000 2.423 124 S HA -0.238 4.237 4.470 0.009 0.000 0.231 124 S C 1.914 176.595 174.600 0.134 0.000 1.014 124 S CA 0.775 59.093 58.200 0.196 0.000 0.965 124 S CB -0.392 62.921 63.200 0.188 0.000 0.785 124 S HN 0.598 nan 8.310 nan 0.000 0.495 125 H N 2.158 121.263 119.070 0.058 0.000 2.390 125 H HA 0.034 4.595 4.556 0.009 0.000 0.298 125 H C 1.705 177.049 175.328 0.027 0.000 1.106 125 H CA 1.981 58.048 56.048 0.031 0.000 1.297 125 H CB -0.517 29.268 29.762 0.039 0.000 1.375 125 H HN 0.402 nan 8.280 nan 0.000 0.509 126 L N -0.896 120.331 121.223 0.007 0.000 2.156 126 L HA -0.101 4.244 4.340 0.009 0.000 0.208 126 L C 2.502 179.312 176.870 -0.101 0.000 1.095 126 L CA 0.754 55.577 54.840 -0.028 0.000 0.770 126 L CB -0.317 41.838 42.059 0.161 0.000 0.914 126 L HN 0.183 nan 8.230 nan 0.000 0.439 127 V N -0.231 119.575 119.914 -0.180 0.000 2.295 127 V HA -0.230 3.896 4.120 0.009 0.000 0.246 127 V C 2.693 178.587 176.094 -0.333 0.000 1.049 127 V CA 1.558 63.564 62.300 -0.490 0.000 1.024 127 V CB -0.625 30.961 31.823 -0.395 0.000 0.648 127 V HN 0.419 nan 8.190 nan 0.000 0.447 128 R N -0.092 120.258 120.500 -0.250 0.000 2.115 128 R HA -0.087 4.258 4.340 0.009 0.000 0.230 128 R C 2.193 178.346 176.300 -0.244 0.000 1.111 128 R CA 0.878 56.833 56.100 -0.242 0.000 0.976 128 R CB -0.492 29.721 30.300 -0.144 0.000 0.870 128 R HN 0.544 nan 8.270 nan 0.000 0.445 129 E N 0.915 120.953 120.200 -0.271 0.000 2.153 129 E HA -0.042 4.314 4.350 0.009 0.000 0.194 129 E C 0.975 177.497 176.600 -0.130 0.000 0.988 129 E CA 0.576 56.842 56.400 -0.222 0.000 0.811 129 E CB -0.122 29.412 29.700 -0.277 0.000 0.746 129 E HN 0.219 nan 8.360 nan 0.000 0.466 133 S N 0.000 115.699 115.700 -0.002 0.000 2.498 133 S HA 0.000 4.475 4.470 0.009 0.000 0.327 133 S CA 0.000 58.207 58.200 0.012 0.000 1.107 133 S CB 0.000 63.206 63.200 0.010 0.000 0.593 133 S HN 0.000 nan 8.310 nan 0.000 0.517