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 1ogf_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKKHGILNSH LAKILADLGH TDKIVIADAG LPVPDGVLKI DLSLKPGLPA DATA SEQUENCE FQDTAAVLAE EMAVEKVIAA AEIKASNQEN AKFLENLFSE QEIEYLSHEE DATA SEQUENCE FKLLTKDAKA VIRTGEFTPY ANCILQAGVL F 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.264 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 K N 1.487 121.851 120.400 -0.060 0.000 2.379 2 K HA 0.179 4.499 4.320 0.001 0.000 0.284 2 K C 0.259 176.790 176.600 -0.115 0.000 1.044 2 K CA 0.292 56.532 56.287 -0.078 0.000 0.974 2 K CB 0.848 33.318 32.500 -0.049 0.000 0.962 2 K HN 0.516 nan 8.250 nan 0.000 0.474 3 K N 2.139 122.405 120.400 -0.224 0.000 2.098 3 K HA 0.000 4.321 4.320 0.001 0.000 0.203 3 K C 0.421 176.842 176.600 -0.298 0.000 1.051 3 K CA 0.797 56.876 56.287 -0.346 0.000 0.957 3 K CB 0.070 32.211 32.500 -0.598 0.000 0.738 3 K HN 0.585 nan 8.250 nan 0.000 0.447 4 H N -1.056 118.013 119.070 -0.000 0.000 2.737 4 H HA 0.516 5.072 4.556 0.001 0.000 0.358 4 H C 0.663 175.992 175.328 0.002 0.000 1.187 4 H CA -0.169 55.880 56.048 0.001 0.000 1.221 4 H CB 1.263 31.027 29.762 0.003 0.000 1.799 4 H HN 0.336 nan 8.280 nan 0.000 0.568 5 G N -0.027 108.861 108.800 0.146 0.000 2.685 5 G HA2 -0.206 3.754 3.960 0.001 0.000 0.387 5 G HA3 -0.206 3.754 3.960 0.001 0.000 0.387 5 G C -0.421 174.509 174.900 0.050 0.000 1.324 5 G CA -0.417 44.730 45.100 0.078 0.000 0.878 5 G HN 0.698 nan 8.290 nan 0.000 0.527 6 I N 0.339 120.932 120.570 0.037 0.000 2.692 6 I HA 0.197 4.367 4.170 0.001 0.000 0.284 6 I C 1.896 178.023 176.117 0.016 0.000 1.159 6 I CA -0.369 60.947 61.300 0.028 0.000 1.423 6 I CB 0.846 38.864 38.000 0.029 0.000 1.380 6 I HN 0.727 nan 8.210 nan 0.000 0.580 7 L N 7.553 128.783 121.223 0.011 0.000 2.156 7 L HA -0.023 4.317 4.340 0.001 0.000 0.208 7 L C 1.168 178.026 176.870 -0.019 0.000 1.095 7 L CA 1.285 56.124 54.840 -0.003 0.000 0.770 7 L CB -0.608 41.451 42.059 -0.000 0.000 0.914 7 L HN 0.639 nan 8.230 nan 0.000 0.439 8 N N -0.354 118.338 118.700 -0.013 0.000 2.452 8 N HA -0.064 4.676 4.740 0.001 0.000 0.266 8 N C 1.240 176.711 175.510 -0.065 0.000 1.175 8 N CA 0.706 53.736 53.050 -0.035 0.000 0.945 8 N CB 1.188 39.681 38.487 0.011 0.000 1.063 8 N HN 0.428 nan 8.380 nan 0.000 0.472 9 S N 4.215 119.821 115.700 -0.158 0.000 2.359 9 S HA -0.193 4.277 4.470 0.001 0.000 0.224 9 S C 1.491 176.019 174.600 -0.119 0.000 1.035 9 S CA 0.930 59.028 58.200 -0.170 0.000 1.018 9 S CB -0.535 62.517 63.200 -0.247 0.000 0.876 9 S HN 0.689 nan 8.310 nan 0.000 0.448 10 H N 2.176 121.254 119.070 0.014 0.000 2.319 10 H HA 0.063 4.619 4.556 0.000 0.000 0.299 10 H C 2.301 177.639 175.328 0.016 0.000 1.092 10 H CA 1.561 57.617 56.048 0.014 0.000 1.302 10 H CB -0.743 29.028 29.762 0.015 0.000 1.373 10 H HN 0.371 nan 8.280 nan 0.000 0.497 11 L N 0.217 121.518 121.223 0.129 0.000 2.046 11 L HA -0.114 4.226 4.340 0.001 0.000 0.208 11 L C 2.934 179.837 176.870 0.055 0.000 1.077 11 L CA 0.905 55.794 54.840 0.082 0.000 0.747 11 L CB -0.597 41.501 42.059 0.065 0.000 0.896 11 L HN 0.220 nan 8.230 nan 0.000 0.432 12 A N 0.372 123.214 122.820 0.036 0.000 1.908 12 A HA -0.231 4.089 4.320 0.001 0.000 0.218 12 A C 2.323 179.927 177.584 0.033 0.000 1.181 12 A CA 1.759 53.813 52.037 0.028 0.000 0.627 12 A CB -0.365 18.642 19.000 0.011 0.000 0.818 12 A HN 0.339 nan 8.150 nan 0.000 0.445 13 K N -0.464 119.959 120.400 0.039 0.000 2.057 13 K HA -0.074 4.246 4.320 0.001 0.000 0.207 13 K C 1.816 178.442 176.600 0.043 0.000 1.049 13 K CA 1.555 57.867 56.287 0.042 0.000 0.931 13 K CB -0.380 32.153 32.500 0.055 0.000 0.714 13 K HN 0.549 nan 8.250 nan 0.000 0.440 14 I N 1.202 121.802 120.570 0.050 0.000 2.202 14 I HA -0.285 3.886 4.170 0.001 0.000 0.242 14 I C 2.241 178.380 176.117 0.037 0.000 1.091 14 I CA 1.226 62.551 61.300 0.042 0.000 1.368 14 I CB -0.302 37.725 38.000 0.045 0.000 1.058 14 I HN 0.125 nan 8.210 nan 0.000 0.410 15 L N 0.605 121.851 121.223 0.039 0.000 2.046 15 L HA -0.203 4.137 4.340 0.001 0.000 0.208 15 L C 2.922 179.814 176.870 0.037 0.000 1.077 15 L CA 1.238 56.100 54.840 0.038 0.000 0.747 15 L CB -0.878 41.205 42.059 0.039 0.000 0.896 15 L HN 0.249 nan 8.230 nan 0.000 0.432 16 A N -0.089 122.752 122.820 0.036 0.000 1.927 16 A HA -0.271 4.049 4.320 0.001 0.000 0.220 16 A C 1.867 179.472 177.584 0.035 0.000 1.185 16 A CA 2.294 54.352 52.037 0.035 0.000 0.639 16 A CB -0.489 18.530 19.000 0.031 0.000 0.820 16 A HN 0.403 nan 8.150 nan 0.000 0.451 17 D N -0.673 119.747 120.400 0.033 0.000 2.349 17 D HA 0.149 4.789 4.640 0.001 0.000 0.215 17 D C 0.299 176.619 176.300 0.034 0.000 1.016 17 D CA -0.024 53.995 54.000 0.032 0.000 0.870 17 D CB -0.113 40.703 40.800 0.027 0.000 0.917 17 D HN 0.396 nan 8.370 nan 0.000 0.524 18 L N 1.139 122.382 121.223 0.035 0.000 2.559 18 L HA 0.154 4.495 4.340 0.001 0.000 0.274 18 L C 1.170 178.067 176.870 0.044 0.000 1.205 18 L CA 0.063 54.924 54.840 0.035 0.000 0.907 18 L CB 0.478 42.558 42.059 0.034 0.000 1.153 18 L HN -0.100 nan 8.230 nan 0.000 0.490 19 G N 1.153 109.981 108.800 0.047 0.000 2.473 19 G HA2 0.249 4.210 3.960 0.001 0.000 0.321 19 G HA3 0.249 4.210 3.960 0.001 0.000 0.321 19 G C -1.003 173.952 174.900 0.091 0.000 1.200 19 G CA -0.587 44.551 45.100 0.064 0.000 0.963 19 G HN 0.734 nan 8.290 nan 0.000 0.483 20 H N -0.022 119.024 119.070 -0.040 0.000 3.192 20 H HA 0.096 4.653 4.556 0.001 0.000 0.295 20 H C 1.518 176.818 175.328 -0.047 0.000 0.943 20 H CA 1.596 57.605 56.048 -0.064 0.000 1.416 20 H CB 0.429 30.128 29.762 -0.104 0.000 1.434 20 H HN 1.027 nan 8.280 nan 0.000 0.565 21 T N 0.476 115.087 114.554 0.095 0.000 5.983 21 T HA -0.214 4.137 4.350 0.001 0.000 0.274 21 T C 0.023 174.710 174.700 -0.021 0.000 2.195 21 T CA 0.729 62.802 62.100 -0.045 0.000 3.709 21 T CB -1.580 67.181 68.868 -0.179 0.000 0.873 21 T HN 0.652 nan 8.240 nan 0.000 1.045 22 D N 2.435 122.839 120.400 0.006 0.000 2.382 22 D HA 0.526 5.167 4.640 0.001 0.000 0.240 22 D C 0.476 176.770 176.300 -0.009 0.000 1.146 22 D CA 0.284 54.281 54.000 -0.004 0.000 0.897 22 D CB 0.805 41.610 40.800 0.009 0.000 1.197 22 D HN 0.651 nan 8.370 nan 0.000 0.432 23 K N 0.891 121.277 120.400 -0.023 0.000 2.375 23 K HA 0.687 5.008 4.320 0.001 0.000 0.249 23 K C -0.284 176.301 176.600 -0.025 0.000 0.942 23 K CA -0.832 55.436 56.287 -0.031 0.000 0.806 23 K CB 2.206 34.672 32.500 -0.057 0.000 1.227 23 K HN 0.437 nan 8.250 nan 0.000 0.430 24 I N -2.189 118.371 120.570 -0.016 0.000 2.934 24 I HA 0.660 4.830 4.170 0.001 0.000 0.306 24 I C -1.021 175.102 176.117 0.010 0.000 1.110 24 I CA -1.229 60.071 61.300 -0.001 0.000 1.019 24 I CB 2.058 40.068 38.000 0.017 0.000 1.227 24 I HN 0.203 nan 8.210 nan 0.000 0.434 25 V N 4.240 124.173 119.914 0.031 0.000 2.769 25 V HA 0.536 4.656 4.120 0.001 0.000 0.312 25 V C -0.197 175.969 176.094 0.121 0.000 1.061 25 V CA -0.538 61.814 62.300 0.086 0.000 0.931 25 V CB 2.051 33.917 31.823 0.073 0.000 1.010 25 V HN 0.543 nan 8.190 nan 0.000 0.433 26 I N 3.129 123.813 120.570 0.191 0.000 2.389 26 I HA 0.759 4.929 4.170 0.001 0.000 0.288 26 I C 0.124 176.430 176.117 0.316 0.000 0.999 26 I CA -0.377 61.040 61.300 0.195 0.000 1.129 26 I CB 1.754 39.821 38.000 0.112 0.000 1.288 26 I HN 0.753 nan 8.210 nan 0.000 0.444 27 A N 4.619 127.586 122.820 0.245 0.000 2.384 27 A HA 0.712 5.032 4.320 0.001 0.000 0.312 27 A C -1.016 176.669 177.584 0.169 0.000 1.113 27 A CA -0.708 51.457 52.037 0.213 0.000 0.779 27 A CB 1.375 20.467 19.000 0.152 0.000 1.307 27 A HN 0.740 nan 8.150 nan 0.000 0.436 28 D N 0.049 120.490 120.400 0.069 0.000 2.411 28 D HA 0.461 5.102 4.640 0.001 0.000 0.251 28 D C 1.020 177.302 176.300 -0.031 0.000 1.201 28 D CA 0.110 54.113 54.000 0.005 0.000 0.996 28 D CB 0.725 41.453 40.800 -0.121 0.000 1.101 28 D HN 0.526 nan 8.370 nan 0.000 0.504 29 A N -0.463 122.306 122.820 -0.085 0.000 2.225 29 A HA 0.135 4.456 4.320 0.001 0.000 0.215 29 A C 1.762 179.239 177.584 -0.180 0.000 1.164 29 A CA 1.397 53.365 52.037 -0.116 0.000 0.710 29 A CB -1.042 17.860 19.000 -0.164 0.000 0.780 29 A HN 0.681 nan 8.150 nan 0.000 0.473 30 G N -1.630 107.044 108.800 -0.209 0.000 3.228 30 G HA2 0.387 4.347 3.960 0.001 0.000 0.245 30 G HA3 0.387 4.347 3.960 0.001 0.000 0.245 30 G C 0.215 175.059 174.900 -0.094 0.000 1.051 30 G CA -0.191 44.802 45.100 -0.178 0.000 0.809 30 G HN 0.347 nan 8.290 nan 0.000 0.531 31 L N 3.154 124.349 121.223 -0.046 0.000 2.499 31 L HA 0.349 4.690 4.340 0.001 0.000 0.273 31 L C -1.666 175.219 176.870 0.025 0.000 1.195 31 L CA -1.637 53.221 54.840 0.029 0.000 0.882 31 L CB 0.301 42.418 42.059 0.096 0.000 1.133 31 L HN -0.063 nan 8.230 nan 0.000 0.483 32 P HA 0.146 nan 4.420 nan 0.000 0.279 32 P C -1.260 176.047 177.300 0.012 0.000 1.239 32 P CA -0.321 62.786 63.100 0.011 0.000 0.789 32 P CB 1.326 33.030 31.700 0.006 0.000 0.933 33 V N 5.331 125.246 119.914 0.002 0.000 2.370 33 V HA 0.244 4.365 4.120 0.001 0.000 0.279 33 V C -1.872 174.212 176.094 -0.016 0.000 1.029 33 V CA -1.612 60.685 62.300 -0.005 0.000 0.870 33 V CB 0.751 32.572 31.823 -0.003 0.000 0.984 33 V HN 0.579 nan 8.190 nan 0.000 0.451 34 P HA 0.095 nan 4.420 nan 0.000 0.267 34 P C -0.398 176.887 177.300 -0.025 0.000 1.200 34 P CA -0.234 62.848 63.100 -0.030 0.000 0.772 34 P CB 0.357 32.030 31.700 -0.044 0.000 0.855 35 D N 1.012 121.398 120.400 -0.022 0.000 2.455 35 D HA 0.222 4.862 4.640 0.001 0.000 0.241 35 D C 1.582 177.869 176.300 -0.021 0.000 1.138 35 D CA 1.700 55.688 54.000 -0.019 0.000 0.877 35 D CB 0.399 41.189 40.800 -0.017 0.000 1.187 35 D HN 0.671 nan 8.370 nan 0.000 0.451 36 G N 1.033 109.822 108.800 -0.019 0.000 2.225 36 G HA2 -0.260 3.700 3.960 0.001 0.000 0.254 36 G HA3 -0.260 3.700 3.960 0.001 0.000 0.254 36 G C 0.297 175.185 174.900 -0.020 0.000 0.988 36 G CA 0.150 45.239 45.100 -0.018 0.000 0.625 36 G HN 0.509 nan 8.290 nan 0.000 0.527 37 V N 2.329 122.230 119.914 -0.022 0.000 2.406 37 V HA 0.583 4.703 4.120 0.001 0.000 0.272 37 V C 0.862 176.945 176.094 -0.020 0.000 1.043 37 V CA -0.596 61.690 62.300 -0.023 0.000 0.915 37 V CB 1.452 33.257 31.823 -0.029 0.000 0.988 37 V HN 0.531 nan 8.190 nan 0.000 0.466 38 L N 5.755 126.968 121.223 -0.018 0.000 2.540 38 L HA 0.161 4.502 4.340 0.001 0.000 0.276 38 L C 0.312 177.170 176.870 -0.021 0.000 1.212 38 L CA 0.810 55.637 54.840 -0.021 0.000 0.893 38 L CB 0.039 42.088 42.059 -0.017 0.000 1.138 38 L HN 0.705 nan 8.230 nan 0.000 0.491 39 K N 6.795 127.176 120.400 -0.030 0.000 2.293 39 K HA 0.425 4.746 4.320 0.001 0.000 0.267 39 K C -1.210 175.360 176.600 -0.050 0.000 1.010 39 K CA -0.495 55.777 56.287 -0.026 0.000 0.875 39 K CB 0.599 33.087 32.500 -0.020 0.000 1.106 39 K HN 0.715 nan 8.250 nan 0.000 0.450 40 I N 3.961 124.512 120.570 -0.033 0.000 2.371 40 I HA 0.092 4.262 4.170 0.001 0.000 0.282 40 I C -0.452 175.665 176.117 -0.001 0.000 1.031 40 I CA -0.733 60.537 61.300 -0.050 0.000 1.180 40 I CB 1.214 39.213 38.000 -0.002 0.000 1.336 40 I HN 0.538 nan 8.210 nan 0.000 0.467 41 D N 6.854 127.248 120.400 -0.009 0.000 2.347 41 D HA 0.248 4.888 4.640 0.001 0.000 0.235 41 D C 0.637 176.965 176.300 0.047 0.000 1.149 41 D CA -0.062 53.953 54.000 0.024 0.000 0.850 41 D CB 1.406 42.216 40.800 0.016 0.000 1.061 41 D HN 0.441 nan 8.370 nan 0.000 0.487 42 L N 2.206 123.465 121.223 0.060 0.000 2.554 42 L HA 0.054 4.394 4.340 0.001 0.000 0.225 42 L C 1.135 178.041 176.870 0.060 0.000 1.104 42 L CA -0.130 54.750 54.840 0.066 0.000 0.866 42 L CB -0.263 41.835 42.059 0.064 0.000 1.047 42 L HN 0.323 nan 8.230 nan 0.000 0.468 43 S N 0.568 116.307 115.700 0.065 0.000 2.593 43 S HA -0.020 4.450 4.470 0.001 0.000 0.300 43 S C 0.588 175.220 174.600 0.053 0.000 1.267 43 S CA -0.215 58.026 58.200 0.070 0.000 1.065 43 S CB 1.181 64.436 63.200 0.092 0.000 0.807 43 S HN 0.221 nan 8.310 nan 0.000 0.499 44 L N 2.159 123.407 121.223 0.042 0.000 2.526 44 L HA 0.497 4.838 4.340 0.001 0.000 0.210 44 L C 0.331 177.207 176.870 0.011 0.000 1.048 44 L CA 1.099 55.953 54.840 0.024 0.000 0.852 44 L CB -0.242 41.827 42.059 0.016 0.000 1.128 44 L HN 1.035 nan 8.230 nan 0.000 0.482 45 K N -2.080 118.319 120.400 -0.002 0.000 2.658 45 K HA 0.457 4.777 4.320 0.001 0.000 0.293 45 K C -2.868 173.669 176.600 -0.104 0.000 1.026 45 K CA -1.785 54.474 56.287 -0.046 0.000 0.871 45 K CB 0.285 32.748 32.500 -0.061 0.000 1.524 45 K HN -0.384 nan 8.250 nan 0.000 0.400 46 P HA -0.055 nan 4.420 nan 0.000 0.259 46 P C 0.631 177.729 177.300 -0.337 0.000 1.163 46 P CA 2.242 64.941 63.100 -0.669 0.000 0.760 46 P CB 0.291 31.360 31.700 -1.052 0.000 0.762 47 G N 2.425 111.145 108.800 -0.133 0.000 2.253 47 G HA2 -0.237 3.723 3.960 0.001 0.000 0.251 47 G HA3 -0.237 3.723 3.960 0.001 0.000 0.251 47 G C -0.166 174.748 174.900 0.022 0.000 0.998 47 G CA -0.267 44.828 45.100 -0.008 0.000 0.621 47 G HN 0.490 nan 8.290 nan 0.000 0.524 48 L N 2.430 123.659 121.223 0.010 0.000 2.356 48 L HA 0.493 4.833 4.340 0.001 0.000 0.277 48 L C -2.029 174.866 176.870 0.043 0.000 0.996 48 L CA -2.272 52.581 54.840 0.022 0.000 0.822 48 L CB 2.507 44.566 42.059 0.000 0.000 1.256 48 L HN -0.033 nan 8.230 nan 0.000 0.413 49 P HA 0.247 nan 4.420 nan 0.000 0.276 49 P C -0.901 176.431 177.300 0.053 0.000 1.261 49 P CA -0.479 62.645 63.100 0.038 0.000 0.800 49 P CB 1.367 33.087 31.700 0.032 0.000 1.066 50 A N 0.601 123.442 122.820 0.034 0.000 2.316 50 A HA 0.250 4.571 4.320 0.001 0.000 0.284 50 A C 0.982 178.589 177.584 0.037 0.000 1.115 50 A CA -0.515 51.548 52.037 0.045 0.000 0.812 50 A CB -0.526 18.478 19.000 0.008 0.000 1.064 50 A HN 0.597 nan 8.150 nan 0.000 0.489 51 F N 1.006 120.912 119.950 -0.072 0.000 2.063 51 F HA -0.288 4.240 4.527 0.000 0.000 0.298 51 F C 2.323 178.014 175.800 -0.183 0.000 1.109 51 F CA 2.773 60.719 58.000 -0.089 0.000 1.212 51 F CB -0.350 38.593 39.000 -0.095 0.000 0.973 51 F HN 0.783 nan 8.300 nan 0.000 0.480 52 Q N -0.102 119.472 119.800 -0.377 0.000 2.045 52 Q HA -0.252 4.088 4.340 0.001 0.000 0.206 52 Q C 1.947 177.722 176.000 -0.375 0.000 0.991 52 Q CA 1.944 57.198 55.803 -0.915 0.000 0.851 52 Q CB -0.466 27.596 28.738 -1.126 0.000 0.911 52 Q HN 0.463 nan 8.270 nan 0.000 0.418 53 D N -0.247 120.050 120.400 -0.172 0.000 2.117 53 D HA -0.119 4.522 4.640 0.001 0.000 0.197 53 D C 1.919 178.194 176.300 -0.043 0.000 0.987 53 D CA 1.574 55.549 54.000 -0.042 0.000 0.829 53 D CB -0.414 40.376 40.800 -0.017 0.000 0.961 53 D HN 0.216 nan 8.370 nan 0.000 0.460 54 T N 0.696 115.196 114.554 -0.090 0.000 2.777 54 T HA -0.070 4.280 4.350 0.001 0.000 0.266 54 T C 2.043 176.692 174.700 -0.085 0.000 1.040 54 T CA 1.387 63.445 62.100 -0.071 0.000 1.141 54 T CB -0.276 68.551 68.868 -0.068 0.000 0.868 54 T HN 0.200 nan 8.240 nan 0.000 0.444 55 A N 1.445 124.147 122.820 -0.197 0.000 1.933 55 A HA 0.142 4.462 4.320 0.001 0.000 0.218 55 A C 2.617 180.250 177.584 0.081 0.000 1.175 55 A CA 1.810 53.797 52.037 -0.084 0.000 0.628 55 A CB -1.025 17.856 19.000 -0.197 0.000 0.814 55 A HN 0.507 nan 8.150 nan 0.000 0.444 56 A N -0.589 122.282 122.820 0.085 0.000 1.873 56 A HA 0.029 4.350 4.320 0.001 0.000 0.215 56 A C 2.236 179.836 177.584 0.026 0.000 1.186 56 A CA 1.721 53.798 52.037 0.067 0.000 0.616 56 A CB -0.922 18.150 19.000 0.120 0.000 0.823 56 A HN 0.368 nan 8.150 nan 0.000 0.442 57 V N 0.295 120.226 119.914 0.028 0.000 2.261 57 V HA -0.220 3.900 4.120 0.001 0.000 0.246 57 V C 2.525 178.640 176.094 0.036 0.000 1.047 57 V CA 1.637 63.952 62.300 0.025 0.000 1.015 57 V CB -0.702 31.134 31.823 0.022 0.000 0.642 57 V HN 0.495 nan 8.190 nan 0.000 0.446 58 L N 0.111 121.364 121.223 0.050 0.000 2.079 58 L HA -0.168 4.172 4.340 0.001 0.000 0.210 58 L C 2.657 179.587 176.870 0.100 0.000 1.081 58 L CA 2.388 57.271 54.840 0.072 0.000 0.752 58 L CB -1.616 40.491 42.059 0.080 0.000 0.896 58 L HN 0.427 nan 8.230 nan 0.000 0.433 59 A N -0.584 122.305 122.820 0.114 0.000 2.015 59 A HA -0.195 4.125 4.320 0.001 0.000 0.219 59 A C 2.202 179.805 177.584 0.032 0.000 1.163 59 A CA 1.487 53.586 52.037 0.103 0.000 0.646 59 A CB -0.287 18.663 19.000 -0.084 0.000 0.806 59 A HN 0.364 nan 8.150 nan 0.000 0.448 60 E N 0.039 120.246 120.200 0.013 0.000 2.299 60 E HA -0.048 4.303 4.350 0.001 0.000 0.193 60 E C 1.361 177.972 176.600 0.018 0.000 0.998 60 E CA 0.931 57.332 56.400 0.003 0.000 0.851 60 E CB 0.010 29.708 29.700 -0.004 0.000 0.795 60 E HN 0.517 nan 8.360 nan 0.000 0.492 61 E N -0.600 119.620 120.200 0.033 0.000 2.489 61 E HA 0.170 4.521 4.350 0.001 0.000 0.204 61 E C 0.237 176.862 176.600 0.042 0.000 1.006 61 E CA 0.008 56.430 56.400 0.036 0.000 0.936 61 E CB 0.593 30.316 29.700 0.038 0.000 1.002 61 E HN 0.270 nan 8.360 nan 0.000 0.488 62 M N 0.399 120.031 119.600 0.054 0.000 2.464 62 M HA 0.549 5.029 4.480 0.001 0.000 0.308 62 M C -1.493 174.844 176.300 0.061 0.000 1.127 62 M CA -0.720 54.613 55.300 0.056 0.000 0.913 62 M CB 2.191 34.830 32.600 0.065 0.000 1.689 62 M HN -0.119 nan 8.290 nan 0.000 0.445 63 A N 4.478 127.322 122.820 0.040 0.000 2.415 63 A HA 0.554 4.874 4.320 0.001 0.000 0.309 63 A C -0.843 176.765 177.584 0.040 0.000 1.356 63 A CA -0.503 51.552 52.037 0.030 0.000 0.998 63 A CB -0.325 18.670 19.000 -0.010 0.000 1.145 63 A HN 0.604 nan 8.150 nan 0.000 0.545 64 V N 3.689 123.653 119.914 0.084 0.000 2.407 64 V HA 0.200 4.321 4.120 0.001 0.000 0.278 64 V C 1.092 177.223 176.094 0.062 0.000 1.037 64 V CA 0.235 62.581 62.300 0.077 0.000 0.900 64 V CB 0.969 32.877 31.823 0.143 0.000 0.983 64 V HN 1.083 nan 8.190 nan 0.000 0.459 65 E N 3.709 123.929 120.200 0.032 0.000 2.431 65 E HA 0.226 4.576 4.350 0.001 0.000 0.200 65 E C 0.494 177.106 176.600 0.019 0.000 0.995 65 E CA -0.203 56.219 56.400 0.036 0.000 0.915 65 E CB 0.907 30.643 29.700 0.060 0.000 0.930 65 E HN 0.575 nan 8.360 nan 0.000 0.496 66 K N 0.535 120.923 120.400 -0.019 0.000 2.562 66 K HA 0.415 4.735 4.320 0.001 0.000 0.267 66 K C -1.985 174.533 176.600 -0.136 0.000 0.938 66 K CA -0.757 55.497 56.287 -0.055 0.000 0.840 66 K CB 2.603 35.081 32.500 -0.037 0.000 1.390 66 K HN -0.012 nan 8.250 nan 0.000 0.428 67 V N 4.305 124.111 119.914 -0.180 0.000 2.735 67 V HA 0.596 4.716 4.120 0.001 0.000 0.310 67 V C -0.606 175.380 176.094 -0.181 0.000 1.061 67 V CA -0.788 61.352 62.300 -0.266 0.000 0.913 67 V CB 1.811 33.353 31.823 -0.469 0.000 1.005 67 V HN 0.662 nan 8.190 nan 0.000 0.428 68 I N 2.771 123.277 120.570 -0.105 0.000 2.582 68 I HA 0.881 5.052 4.170 0.001 0.000 0.292 68 I C -0.061 176.103 176.117 0.078 0.000 1.066 68 I CA -0.534 60.744 61.300 -0.037 0.000 1.053 68 I CB 2.108 40.135 38.000 0.045 0.000 1.241 68 I HN 0.770 nan 8.210 nan 0.000 0.421 69 A N 3.723 126.503 122.820 -0.067 0.000 2.569 69 A HA 0.928 5.249 4.320 0.001 0.000 0.290 69 A C -1.053 176.505 177.584 -0.044 0.000 1.136 69 A CA -0.712 51.254 52.037 -0.119 0.000 0.710 69 A CB 1.536 20.435 19.000 -0.169 0.000 1.303 69 A HN 0.778 nan 8.150 nan 0.000 0.413 70 A N -0.010 122.701 122.820 -0.182 0.000 2.366 70 A HA 0.575 4.896 4.320 0.001 0.000 0.272 70 A C 1.242 178.890 177.584 0.107 0.000 1.135 70 A CA 0.288 52.324 52.037 -0.002 0.000 0.804 70 A CB 0.143 19.143 19.000 -0.000 0.000 1.064 70 A HN 2.184 nan 8.150 nan 0.000 0.499 71 A N 1.967 124.860 122.820 0.121 0.000 2.076 71 A HA -0.090 4.231 4.320 0.001 0.000 0.220 71 A C 1.504 178.994 177.584 -0.157 0.000 1.160 71 A CA 1.901 53.949 52.037 0.019 0.000 0.653 71 A CB -0.398 18.596 19.000 -0.011 0.000 0.801 71 A HN 0.856 nan 8.150 nan 0.000 0.455 72 E N -0.469 119.563 120.200 -0.280 0.000 2.472 72 E HA -0.035 4.315 4.350 0.001 0.000 0.200 72 E C 1.540 177.810 176.600 -0.549 0.000 1.046 72 E CA 0.345 56.389 56.400 -0.593 0.000 0.871 72 E CB -0.295 28.647 29.700 -1.264 0.000 0.806 72 E HN 0.756 nan 8.360 nan 0.000 0.533 73 I N 0.458 120.862 120.570 -0.276 0.000 2.353 73 I HA -0.273 3.898 4.170 0.001 0.000 0.248 73 I C 1.551 177.607 176.117 -0.101 0.000 1.119 73 I CA 1.062 62.285 61.300 -0.129 0.000 1.417 73 I CB 0.126 38.112 38.000 -0.023 0.000 1.078 73 I HN 0.043 nan 8.210 nan 0.000 0.421 74 K N 0.835 121.160 120.400 -0.126 0.000 2.032 74 K HA -0.183 4.137 4.320 0.001 0.000 0.209 74 K C 2.078 178.608 176.600 -0.117 0.000 1.048 74 K CA 1.751 57.958 56.287 -0.133 0.000 0.927 74 K CB -0.268 32.090 32.500 -0.236 0.000 0.712 74 K HN 0.391 nan 8.250 nan 0.000 0.441 75 A N 0.524 123.253 122.820 -0.151 0.000 1.930 75 A HA -0.030 4.290 4.320 0.001 0.000 0.215 75 A C 1.938 179.460 177.584 -0.104 0.000 1.176 75 A CA 1.340 53.302 52.037 -0.126 0.000 0.632 75 A CB -0.020 18.894 19.000 -0.145 0.000 0.819 75 A HN 0.164 nan 8.150 nan 0.000 0.445 76 S N -1.278 114.345 115.700 -0.130 0.000 2.524 76 S HA 0.132 4.602 4.470 0.001 0.000 0.215 76 S C 0.612 175.202 174.600 -0.017 0.000 0.986 76 S CA 0.084 58.248 58.200 -0.062 0.000 0.911 76 S CB -0.133 63.041 63.200 -0.042 0.000 0.805 76 S HN 0.679 nan 8.310 nan 0.000 0.501 77 N N 0.898 119.579 118.700 -0.032 0.000 2.673 77 N HA 0.170 4.910 4.740 0.001 0.000 0.265 77 N C 0.716 176.225 175.510 -0.002 0.000 1.709 77 N CA 0.018 53.059 53.050 -0.015 0.000 0.792 77 N CB 0.273 38.743 38.487 -0.029 0.000 1.286 77 N HN 0.064 nan 8.380 nan 0.000 0.506 78 Q N 0.153 119.954 119.800 0.002 0.000 2.096 78 Q HA -0.291 4.050 4.340 0.001 0.000 0.208 78 Q C 1.376 177.412 176.000 0.059 0.000 0.993 78 Q CA 1.687 57.502 55.803 0.020 0.000 0.862 78 Q CB 0.034 28.780 28.738 0.013 0.000 0.915 78 Q HN 0.607 nan 8.270 nan 0.000 0.416 79 E N 0.597 120.833 120.200 0.060 0.000 2.023 79 E HA -0.212 4.139 4.350 0.001 0.000 0.196 79 E C 1.766 178.460 176.600 0.156 0.000 1.003 79 E CA 1.161 57.620 56.400 0.097 0.000 0.809 79 E CB 0.050 29.795 29.700 0.075 0.000 0.755 79 E HN 0.359 nan 8.360 nan 0.000 0.449 80 N N 0.067 118.834 118.700 0.112 0.000 2.309 80 N HA -0.118 4.622 4.740 0.001 0.000 0.182 80 N C 1.609 177.268 175.510 0.249 0.000 1.018 80 N CA 0.971 54.117 53.050 0.161 0.000 0.876 80 N CB -0.125 38.349 38.487 -0.022 0.000 0.972 80 N HN 0.185 nan 8.380 nan 0.000 0.434 81 A N 1.566 124.483 122.820 0.163 0.000 1.898 81 A HA -0.097 4.223 4.320 0.001 0.000 0.216 81 A C 2.151 179.877 177.584 0.237 0.000 1.181 81 A CA 1.209 53.361 52.037 0.193 0.000 0.620 81 A CB -0.202 18.860 19.000 0.104 0.000 0.819 81 A HN 0.204 nan 8.150 nan 0.000 0.442 82 K N -1.612 118.907 120.400 0.199 0.000 2.167 82 K HA 0.029 4.349 4.320 0.001 0.000 0.203 82 K C 1.679 178.404 176.600 0.209 0.000 1.052 82 K CA 1.060 57.449 56.287 0.171 0.000 0.956 82 K CB -0.264 32.306 32.500 0.116 0.000 0.735 82 K HN 0.502 nan 8.250 nan 0.000 0.451 83 F N 2.077 122.106 119.950 0.131 0.000 2.069 83 F HA -0.243 4.284 4.527 0.000 0.000 0.298 83 F C 1.759 177.657 175.800 0.164 0.000 1.113 83 F CA 1.412 59.492 58.000 0.133 0.000 1.214 83 F CB -0.142 38.960 39.000 0.170 0.000 0.978 83 F HN -0.114 nan 8.300 nan 0.000 0.474 84 L N 0.115 121.675 121.223 0.562 0.000 1.989 84 L HA -0.246 4.095 4.340 0.001 0.000 0.211 84 L C 2.600 179.679 176.870 0.347 0.000 1.071 84 L CA 1.610 56.770 54.840 0.534 0.000 0.749 84 L CB -0.906 41.457 42.059 0.507 0.000 0.890 84 L HN 0.159 nan 8.230 nan 0.000 0.431 85 E N 0.167 120.523 120.200 0.260 0.000 2.130 85 E HA -0.222 4.128 4.350 0.001 0.000 0.196 85 E C 1.841 178.493 176.600 0.087 0.000 0.998 85 E CA 1.403 57.915 56.400 0.187 0.000 0.806 85 E CB -0.404 29.395 29.700 0.165 0.000 0.738 85 E HN 0.631 nan 8.360 nan 0.000 0.459 86 N N 0.151 118.851 118.700 0.000 0.000 2.109 86 N HA -0.124 4.616 4.740 0.001 0.000 0.188 86 N C 1.918 177.299 175.510 -0.216 0.000 1.034 86 N CA 0.439 53.421 53.050 -0.112 0.000 0.846 86 N CB -0.081 38.300 38.487 -0.177 0.000 1.010 86 N HN -0.019 nan 8.380 nan 0.000 0.425 87 L N 0.503 121.501 121.223 -0.374 0.000 2.012 87 L HA -0.066 4.274 4.340 0.001 0.000 0.210 87 L C 0.272 176.776 176.870 -0.609 0.000 1.073 87 L CA 1.747 56.236 54.840 -0.586 0.000 0.748 87 L CB -0.473 41.119 42.059 -0.779 0.000 0.891 87 L HN 0.093 nan 8.230 nan 0.000 0.431 88 F N -0.267 119.659 119.950 -0.039 0.000 2.987 88 F HA 0.210 4.737 4.527 0.001 0.000 0.302 88 F C 1.980 177.778 175.800 -0.004 0.000 1.221 88 F CA 0.247 58.242 58.000 -0.009 0.000 1.307 88 F CB -0.696 38.314 39.000 0.017 0.000 1.108 88 F HN 0.115 nan 8.300 nan 0.000 0.521 89 S N -0.774 114.954 115.700 0.046 0.000 2.383 89 S HA -0.236 4.235 4.470 0.001 0.000 0.229 89 S C 1.566 176.200 174.600 0.057 0.000 1.030 89 S CA 1.536 59.761 58.200 0.041 0.000 1.002 89 S CB -0.227 62.967 63.200 -0.011 0.000 0.829 89 S HN 0.592 nan 8.310 nan 0.000 0.467 90 E N 0.445 120.679 120.200 0.057 0.000 2.385 90 E HA 0.119 4.469 4.350 0.001 0.000 0.194 90 E C 0.182 176.827 176.600 0.076 0.000 1.013 90 E CA 0.060 56.492 56.400 0.054 0.000 0.866 90 E CB 0.101 29.822 29.700 0.033 0.000 0.832 90 E HN 0.541 nan 8.360 nan 0.000 0.500 91 Q N 1.090 120.964 119.800 0.123 0.000 2.306 91 Q HA 0.113 4.453 4.340 0.001 0.000 0.241 91 Q C -0.361 175.682 176.000 0.071 0.000 0.948 91 Q CA -0.002 55.866 55.803 0.107 0.000 0.886 91 Q CB 0.812 29.642 28.738 0.153 0.000 1.227 91 Q HN 0.039 nan 8.270 nan 0.000 0.457 92 E N 1.992 122.214 120.200 0.037 0.000 2.324 92 E HA 0.142 4.492 4.350 0.001 0.000 0.271 92 E C -0.926 175.669 176.600 -0.008 0.000 1.028 92 E CA -0.044 56.369 56.400 0.022 0.000 0.890 92 E CB 0.379 30.087 29.700 0.013 0.000 1.004 92 E HN 0.478 nan 8.360 nan 0.000 0.431 93 I N 4.589 125.159 120.570 -0.001 0.000 2.362 93 I HA 0.241 4.411 4.170 0.001 0.000 0.289 93 I C -0.049 176.007 176.117 -0.102 0.000 0.994 93 I CA -0.546 60.706 61.300 -0.081 0.000 1.158 93 I CB 1.547 39.525 38.000 -0.037 0.000 1.315 93 I HN 0.578 nan 8.210 nan 0.000 0.451 94 E N 6.361 126.446 120.200 -0.193 0.000 2.187 94 E HA 0.432 4.783 4.350 0.001 0.000 0.268 94 E C -1.821 174.636 176.600 -0.238 0.000 0.896 94 E CA -0.591 55.745 56.400 -0.107 0.000 0.766 94 E CB 1.552 31.233 29.700 -0.033 0.000 1.142 94 E HN 0.403 nan 8.360 nan 0.000 0.408 95 Y N 3.225 123.552 120.300 0.044 0.000 2.377 95 Y HA 0.480 5.030 4.550 -0.000 0.000 0.339 95 Y C -0.090 175.841 175.900 0.052 0.000 1.011 95 Y CA -0.589 57.538 58.100 0.045 0.000 1.093 95 Y CB 1.377 39.847 38.460 0.016 0.000 1.201 95 Y HN 0.383 nan 8.280 nan 0.000 0.455 96 L N 1.394 122.741 121.223 0.208 0.000 2.303 96 L HA 0.591 4.932 4.340 0.001 0.000 0.256 96 L C -0.060 176.906 176.870 0.160 0.000 1.034 96 L CA -1.335 53.601 54.840 0.160 0.000 0.832 96 L CB 2.192 44.344 42.059 0.156 0.000 1.403 96 L HN 0.673 nan 8.230 nan 0.000 0.419 97 S N -1.762 114.013 115.700 0.125 0.000 2.576 97 S HA -0.029 4.442 4.470 0.001 0.000 0.272 97 S C 0.962 175.679 174.600 0.194 0.000 1.352 97 S CA 0.073 58.345 58.200 0.120 0.000 1.021 97 S CB 0.618 63.871 63.200 0.089 0.000 0.887 97 S HN 0.756 nan 8.310 nan 0.000 0.542 98 H N 1.334 120.466 119.070 0.104 0.000 2.352 98 H HA -0.080 4.476 4.556 0.000 0.000 0.299 98 H C 1.809 177.267 175.328 0.216 0.000 1.097 98 H CA 2.492 58.647 56.048 0.179 0.000 1.311 98 H CB -0.148 29.764 29.762 0.251 0.000 1.377 98 H HN 0.733 nan 8.280 nan 0.000 0.504 99 E N 0.700 120.951 120.200 0.085 0.000 2.085 99 E HA -0.176 4.175 4.350 0.001 0.000 0.194 99 E C 2.172 178.774 176.600 0.003 0.000 0.994 99 E CA 1.484 57.884 56.400 0.001 0.000 0.801 99 E CB -0.192 29.534 29.700 0.043 0.000 0.743 99 E HN 0.739 nan 8.360 nan 0.000 0.453 100 E N -0.135 120.097 120.200 0.055 0.000 2.150 100 E HA -0.132 4.219 4.350 0.001 0.000 0.193 100 E C 1.914 178.545 176.600 0.050 0.000 0.985 100 E CA 0.497 56.923 56.400 0.044 0.000 0.814 100 E CB -0.266 29.471 29.700 0.062 0.000 0.752 100 E HN 0.172 nan 8.360 nan 0.000 0.466 101 F N 2.339 122.262 119.950 -0.045 0.000 2.075 101 F HA -0.191 4.336 4.527 -0.000 0.000 0.297 101 F C 2.012 177.761 175.800 -0.085 0.000 1.113 101 F CA 1.623 59.599 58.000 -0.041 0.000 1.218 101 F CB 0.030 39.037 39.000 0.011 0.000 0.984 101 F HN -0.241 nan 8.300 nan 0.000 0.472 102 K N -0.026 120.355 120.400 -0.032 0.000 2.063 102 K HA -0.206 4.114 4.320 0.001 0.000 0.208 102 K C 1.941 178.437 176.600 -0.173 0.000 1.048 102 K CA 1.655 57.857 56.287 -0.142 0.000 0.928 102 K CB -0.565 31.846 32.500 -0.149 0.000 0.713 102 K HN 0.221 nan 8.250 nan 0.000 0.442 103 L N 0.691 121.841 121.223 -0.123 0.000 2.042 103 L HA -0.181 4.159 4.340 0.001 0.000 0.210 103 L C 2.071 178.858 176.870 -0.139 0.000 1.076 103 L CA 1.352 56.131 54.840 -0.102 0.000 0.749 103 L CB -0.541 41.480 42.059 -0.064 0.000 0.893 103 L HN 0.174 nan 8.230 nan 0.000 0.432 104 L N -0.877 120.230 121.223 -0.193 0.000 2.201 104 L HA -0.136 4.205 4.340 0.001 0.000 0.212 104 L C 2.495 179.201 176.870 -0.273 0.000 1.105 104 L CA 2.028 56.736 54.840 -0.220 0.000 0.775 104 L CB -0.926 40.990 42.059 -0.240 0.000 0.913 104 L HN 0.543 nan 8.230 nan 0.000 0.440 105 T N -4.146 110.191 114.554 -0.362 0.000 3.051 105 T HA -0.174 4.176 4.350 0.001 0.000 0.269 105 T C 1.733 176.333 174.700 -0.166 0.000 1.127 105 T CA 1.125 63.041 62.100 -0.305 0.000 1.107 105 T CB -0.471 68.218 68.868 -0.298 0.000 0.898 105 T HN 0.384 nan 8.240 nan 0.000 0.517 106 K N 0.934 121.251 120.400 -0.137 0.000 2.283 106 K HA -0.018 4.302 4.320 0.001 0.000 0.202 106 K C 1.375 177.928 176.600 -0.079 0.000 1.048 106 K CA 1.197 57.430 56.287 -0.090 0.000 0.948 106 K CB 0.042 32.496 32.500 -0.076 0.000 0.742 106 K HN 0.358 nan 8.250 nan 0.000 0.458 107 D N 0.598 120.942 120.400 -0.092 0.000 2.349 107 D HA 0.049 4.690 4.640 0.001 0.000 0.215 107 D C 0.267 176.525 176.300 -0.069 0.000 1.016 107 D CA 0.176 54.131 54.000 -0.074 0.000 0.870 107 D CB 0.115 40.869 40.800 -0.077 0.000 0.917 107 D HN 0.126 nan 8.370 nan 0.000 0.524 108 A N 1.108 123.879 122.820 -0.082 0.000 2.445 108 A HA 0.051 4.372 4.320 0.001 0.000 0.242 108 A C 1.393 178.954 177.584 -0.039 0.000 1.075 108 A CA -0.091 51.908 52.037 -0.065 0.000 0.777 108 A CB 0.670 19.625 19.000 -0.075 0.000 1.013 108 A HN -0.183 nan 8.150 nan 0.000 0.493 109 K N 0.254 120.639 120.400 -0.025 0.000 2.296 109 K HA 0.248 4.569 4.320 0.001 0.000 0.200 109 K C 0.540 177.135 176.600 -0.008 0.000 1.048 109 K CA 1.317 57.597 56.287 -0.012 0.000 0.966 109 K CB -0.465 32.034 32.500 -0.002 0.000 0.754 109 K HN 1.002 nan 8.250 nan 0.000 0.466 110 A N -0.462 122.353 122.820 -0.008 0.000 2.569 110 A HA 0.479 4.799 4.320 0.001 0.000 0.292 110 A C -1.584 176.004 177.584 0.005 0.000 1.032 110 A CA -0.729 51.307 52.037 -0.001 0.000 0.669 110 A CB 1.171 20.176 19.000 0.010 0.000 1.290 110 A HN -0.158 nan 8.150 nan 0.000 0.422 111 V N 1.765 121.686 119.914 0.011 0.000 2.407 111 V HA 0.414 4.535 4.120 0.001 0.000 0.291 111 V C -0.439 175.678 176.094 0.039 0.000 1.018 111 V CA -0.155 62.163 62.300 0.030 0.000 0.842 111 V CB 1.311 33.150 31.823 0.027 0.000 0.996 111 V HN 0.640 nan 8.190 nan 0.000 0.426 112 I N 5.341 125.946 120.570 0.058 0.000 2.301 112 I HA 0.405 4.575 4.170 0.001 0.000 0.292 112 I C 0.627 176.790 176.117 0.077 0.000 1.046 112 I CA -0.135 61.201 61.300 0.061 0.000 1.282 112 I CB 0.543 38.581 38.000 0.063 0.000 1.409 112 I HN 0.497 nan 8.210 nan 0.000 0.484 113 R N 5.609 126.147 120.500 0.065 0.000 2.234 113 R HA 0.317 4.657 4.340 0.001 0.000 0.324 113 R C 0.156 176.506 176.300 0.083 0.000 1.054 113 R CA -0.224 55.920 56.100 0.073 0.000 0.912 113 R CB 0.959 31.290 30.300 0.052 0.000 1.030 113 R HN 0.781 nan 8.270 nan 0.000 0.455 114 T N 0.129 114.747 114.554 0.107 0.000 2.880 114 T HA 0.371 4.722 4.350 0.001 0.000 0.279 114 T C 1.080 175.857 174.700 0.129 0.000 0.990 114 T CA -0.435 61.732 62.100 0.113 0.000 0.938 114 T CB 1.561 70.513 68.868 0.140 0.000 1.206 114 T HN 0.534 nan 8.240 nan 0.000 0.573 115 G N -0.813 108.072 108.800 0.142 0.000 3.189 115 G HA2 0.196 4.156 3.960 0.001 0.000 0.225 115 G HA3 0.196 4.156 3.960 0.001 0.000 0.225 115 G C 0.302 175.382 174.900 0.301 0.000 1.159 115 G CA -0.292 44.928 45.100 0.201 0.000 0.763 115 G HN 0.788 nan 8.290 nan 0.000 0.549 116 E N 0.294 120.626 120.200 0.220 0.000 2.585 116 E HA 0.032 4.383 4.350 0.001 0.000 0.252 116 E C -0.542 176.202 176.600 0.239 0.000 0.981 116 E CA -0.044 56.479 56.400 0.204 0.000 0.943 116 E CB -0.046 29.745 29.700 0.151 0.000 0.923 116 E HN 0.118 nan 8.360 nan 0.000 0.486 117 F N 3.208 123.146 119.950 -0.021 0.000 2.963 117 F HA 0.200 4.727 4.527 0.001 0.000 0.321 117 F C 0.011 175.780 175.800 -0.051 0.000 1.234 117 F CA -0.132 57.846 58.000 -0.036 0.000 1.296 117 F CB 0.408 39.394 39.000 -0.024 0.000 0.981 117 F HN 0.331 nan 8.300 nan 0.000 0.507 118 T N -2.339 112.224 114.554 0.015 0.000 2.876 118 T HA 0.547 4.897 4.350 0.001 0.000 0.289 118 T C -2.956 171.671 174.700 -0.122 0.000 1.014 118 T CA -2.896 59.184 62.100 -0.032 0.000 0.986 118 T CB 2.102 70.960 68.868 -0.017 0.000 1.021 118 T HN -0.255 nan 8.240 nan 0.000 0.458 119 P HA 0.050 nan 4.420 nan 0.000 0.260 119 P C -0.415 176.842 177.300 -0.071 0.000 1.172 119 P CA 0.521 63.535 63.100 -0.144 0.000 0.760 119 P CB -0.397 31.338 31.700 0.058 0.000 0.773 120 Y N 0.031 120.150 120.300 -0.302 0.000 3.978 120 Y HA -0.258 4.293 4.550 0.001 0.000 0.219 120 Y C 0.994 176.650 175.900 -0.406 0.000 1.153 120 Y CA 0.526 58.406 58.100 -0.367 0.000 1.718 120 Y CB -2.522 35.725 38.460 -0.354 0.000 1.541 120 Y HN 0.427 nan 8.280 nan 0.000 0.640 121 A N 1.115 123.712 122.820 -0.372 0.000 2.990 121 A HA 0.548 4.868 4.320 0.001 0.000 0.282 121 A C 0.136 177.288 177.584 -0.720 0.000 1.688 121 A CA 0.045 51.621 52.037 -0.768 0.000 1.391 121 A CB -0.563 18.022 19.000 -0.690 0.000 1.112 121 A HN 0.531 nan 8.150 nan 0.000 0.588 122 N N -0.261 118.148 118.700 -0.486 0.000 2.277 122 N HA 0.693 5.434 4.740 0.001 0.000 0.286 122 N C -1.008 174.521 175.510 0.032 0.000 1.140 122 N CA -0.432 52.580 53.050 -0.064 0.000 0.799 122 N CB 2.269 40.711 38.487 -0.075 0.000 1.596 122 N HN 0.681 nan 8.380 nan 0.000 0.473 123 C N -0.634 118.910 119.300 0.407 0.000 3.285 123 C HA 0.676 5.136 4.460 0.001 0.000 0.325 123 C C -1.333 173.896 174.990 0.399 0.000 1.304 123 C CA -0.956 58.297 59.018 0.391 0.000 1.319 123 C CB -0.012 27.929 27.740 0.335 0.000 1.640 123 C HN 0.760 nan 8.230 nan 0.000 0.477 124 I N 2.133 122.880 120.570 0.295 0.000 2.378 124 I HA 0.476 4.646 4.170 0.001 0.000 0.291 124 I C -0.578 175.524 176.117 -0.025 0.000 0.992 124 I CA -0.569 60.786 61.300 0.091 0.000 1.154 124 I CB 1.578 39.569 38.000 -0.015 0.000 1.315 124 I HN 0.577 nan 8.210 nan 0.000 0.448 125 L N 6.651 127.846 121.223 -0.047 0.000 2.280 125 L HA 0.434 4.774 4.340 0.001 0.000 0.287 125 L C -0.175 176.660 176.870 -0.058 0.000 1.023 125 L CA -0.424 54.355 54.840 -0.102 0.000 0.819 125 L CB 1.307 43.324 42.059 -0.071 0.000 1.212 125 L HN 0.577 nan 8.230 nan 0.000 0.420 126 Q N 2.765 122.527 119.800 -0.064 0.000 2.303 126 Q HA 0.538 4.879 4.340 0.001 0.000 0.257 126 Q C -0.255 175.749 176.000 0.007 0.000 0.941 126 Q CA -0.657 55.129 55.803 -0.028 0.000 0.931 126 Q CB 1.750 30.468 28.738 -0.033 0.000 1.215 126 Q HN 0.756 nan 8.270 nan 0.000 0.437 127 A N 3.365 126.203 122.820 0.030 0.000 2.511 127 A HA 0.461 4.781 4.320 0.001 0.000 0.242 127 A C 0.482 178.127 177.584 0.100 0.000 1.069 127 A CA 0.525 52.592 52.037 0.051 0.000 0.763 127 A CB 0.312 19.341 19.000 0.048 0.000 1.001 127 A HN 0.917 nan 8.150 nan 0.000 0.498 128 G N -0.513 108.295 108.800 0.014 0.000 2.641 128 G HA2 0.526 4.487 3.960 0.001 0.000 0.239 128 G HA3 0.526 4.487 3.960 0.001 0.000 0.239 128 G C -0.455 174.229 174.900 -0.361 0.000 1.402 128 G CA 0.164 45.199 45.100 -0.109 0.000 1.046 128 G HN 1.510 nan 8.290 nan 0.000 0.565 129 V N -0.509 119.076 119.914 -0.549 0.000 2.841 129 V HA 0.397 4.517 4.120 0.001 0.000 0.310 129 V C 0.369 176.236 176.094 -0.378 0.000 1.090 129 V CA -0.750 61.189 62.300 -0.602 0.000 0.930 129 V CB 1.937 33.143 31.823 -1.029 0.000 1.014 129 V HN 0.609 nan 8.190 nan 0.000 0.425 130 L N 6.183 127.270 121.223 -0.226 0.000 2.610 130 L HA 0.267 4.608 4.340 0.001 0.000 0.232 130 L C 0.167 177.109 176.870 0.120 0.000 1.149 130 L CA 0.678 55.516 54.840 -0.003 0.000 0.872 130 L CB -0.796 41.339 42.059 0.128 0.000 0.992 130 L HN 0.736 nan 8.230 nan 0.000 0.447 131 F N 0.000 119.910 119.950 -0.067 0.000 2.286 131 F HA 0.000 4.528 4.527 0.001 0.000 0.279 131 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 131 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 131 F HN 0.000 nan 8.300 nan 0.000 0.574