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_B 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 0.000 176.265 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 K N 1.715 122.081 120.400 -0.058 0.000 2.379 2 K HA 0.180 4.500 4.320 -0.000 0.000 0.284 2 K C 0.396 176.929 176.600 -0.113 0.000 1.044 2 K CA 0.227 56.469 56.287 -0.076 0.000 0.974 2 K CB 0.858 33.330 32.500 -0.047 0.000 0.962 2 K HN 0.543 nan 8.250 nan 0.000 0.474 3 K N 2.114 122.379 120.400 -0.225 0.000 2.076 3 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 3 K C 0.127 176.550 176.600 -0.296 0.000 1.051 3 K CA 1.139 57.207 56.287 -0.364 0.000 0.949 3 K CB 0.057 32.129 32.500 -0.713 0.000 0.726 3 K HN 0.662 nan 8.250 nan 0.000 0.443 4 H N -1.655 117.416 119.070 0.001 0.000 2.771 4 H HA 0.498 5.054 4.556 -0.000 0.000 0.367 4 H C 0.131 175.462 175.328 0.004 0.000 1.172 4 H CA -0.749 55.301 56.048 0.003 0.000 1.186 4 H CB 2.083 31.848 29.762 0.004 0.000 1.790 4 H HN 0.254 nan 8.280 nan 0.000 0.556 5 G N 0.197 109.087 108.800 0.150 0.000 2.685 5 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.387 5 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.387 5 G C -0.508 174.425 174.900 0.054 0.000 1.324 5 G CA -0.566 44.583 45.100 0.082 0.000 0.878 5 G HN 0.746 nan 8.290 nan 0.000 0.527 6 I N 0.182 120.777 120.570 0.042 0.000 2.880 6 I HA 0.094 4.263 4.170 -0.000 0.000 0.296 6 I C 1.916 178.046 176.117 0.022 0.000 1.220 6 I CA -0.121 61.199 61.300 0.033 0.000 1.435 6 I CB 0.640 38.660 38.000 0.034 0.000 1.339 6 I HN 0.746 nan 8.210 nan 0.000 0.583 7 L N 7.444 128.677 121.223 0.017 0.000 2.095 7 L HA 0.007 4.347 4.340 -0.000 0.000 0.204 7 L C 1.193 178.057 176.870 -0.010 0.000 1.080 7 L CA 1.258 56.100 54.840 0.004 0.000 0.759 7 L CB -0.686 41.376 42.059 0.006 0.000 0.914 7 L HN 0.653 nan 8.230 nan 0.000 0.439 8 N N -0.163 118.536 118.700 -0.002 0.000 2.440 8 N HA -0.092 4.648 4.740 -0.000 0.000 0.265 8 N C 1.291 176.773 175.510 -0.046 0.000 1.239 8 N CA 0.723 53.764 53.050 -0.017 0.000 0.909 8 N CB 1.107 39.612 38.487 0.029 0.000 1.066 8 N HN 0.467 nan 8.380 nan 0.000 0.474 9 S N 4.203 119.821 115.700 -0.136 0.000 2.356 9 S HA -0.174 4.295 4.470 -0.000 0.000 0.223 9 S C 1.494 176.022 174.600 -0.121 0.000 1.032 9 S CA 0.876 58.980 58.200 -0.161 0.000 1.005 9 S CB -0.464 62.586 63.200 -0.250 0.000 0.867 9 S HN 0.683 nan 8.310 nan 0.000 0.449 10 H N 1.975 121.054 119.070 0.016 0.000 2.352 10 H HA 0.084 4.640 4.556 -0.000 0.000 0.299 10 H C 2.263 177.603 175.328 0.019 0.000 1.097 10 H CA 1.541 57.599 56.048 0.017 0.000 1.311 10 H CB -0.639 29.133 29.762 0.018 0.000 1.377 10 H HN 0.370 nan 8.280 nan 0.000 0.504 11 L N 0.117 121.417 121.223 0.129 0.000 2.093 11 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 11 L C 2.870 179.774 176.870 0.057 0.000 1.085 11 L CA 0.817 55.708 54.840 0.084 0.000 0.755 11 L CB -0.537 41.563 42.059 0.069 0.000 0.904 11 L HN 0.215 nan 8.230 nan 0.000 0.435 12 A N 0.397 123.240 122.820 0.038 0.000 1.902 12 A HA -0.228 4.091 4.320 -0.000 0.000 0.217 12 A C 2.307 179.912 177.584 0.034 0.000 1.181 12 A CA 1.694 53.748 52.037 0.029 0.000 0.623 12 A CB -0.325 18.683 19.000 0.012 0.000 0.818 12 A HN 0.327 nan 8.150 nan 0.000 0.443 13 K N -0.489 119.935 120.400 0.040 0.000 2.097 13 K HA -0.076 4.243 4.320 -0.000 0.000 0.206 13 K C 1.755 178.381 176.600 0.043 0.000 1.049 13 K CA 1.305 57.617 56.287 0.042 0.000 0.933 13 K CB -0.270 32.264 32.500 0.056 0.000 0.717 13 K HN 0.391 nan 8.250 nan 0.000 0.442 14 I N 1.363 121.963 120.570 0.050 0.000 2.202 14 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 14 I C 2.231 178.370 176.117 0.037 0.000 1.091 14 I CA 1.454 62.779 61.300 0.042 0.000 1.368 14 I CB -1.010 37.017 38.000 0.046 0.000 1.058 14 I HN 0.171 nan 8.210 nan 0.000 0.410 15 L N 0.685 121.931 121.223 0.039 0.000 2.056 15 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 15 L C 2.829 179.721 176.870 0.036 0.000 1.078 15 L CA 1.260 56.122 54.840 0.037 0.000 0.749 15 L CB -0.817 41.266 42.059 0.039 0.000 0.901 15 L HN 0.172 nan 8.230 nan 0.000 0.433 16 A N -0.210 122.631 122.820 0.036 0.000 1.986 16 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 16 A C 1.811 179.416 177.584 0.035 0.000 1.171 16 A CA 2.191 54.249 52.037 0.035 0.000 0.640 16 A CB -0.454 18.564 19.000 0.031 0.000 0.811 16 A HN 0.386 nan 8.150 nan 0.000 0.451 17 D N -0.701 119.718 120.400 0.033 0.000 2.339 17 D HA 0.153 4.793 4.640 -0.000 0.000 0.217 17 D C 0.303 176.623 176.300 0.033 0.000 1.050 17 D CA -0.033 53.986 54.000 0.031 0.000 0.856 17 D CB -0.110 40.706 40.800 0.026 0.000 0.922 17 D HN 0.383 nan 8.370 nan 0.000 0.518 18 L N 1.135 122.379 121.223 0.034 0.000 2.559 18 L HA 0.151 4.491 4.340 -0.000 0.000 0.274 18 L C 1.171 178.067 176.870 0.043 0.000 1.205 18 L CA 0.079 54.939 54.840 0.034 0.000 0.907 18 L CB 0.494 42.572 42.059 0.032 0.000 1.153 18 L HN -0.077 nan 8.230 nan 0.000 0.490 19 G N 1.373 110.200 108.800 0.045 0.000 2.511 19 G HA2 0.237 4.197 3.960 -0.000 0.000 0.318 19 G HA3 0.237 4.197 3.960 -0.000 0.000 0.318 19 G C -0.992 173.962 174.900 0.090 0.000 1.210 19 G CA -0.588 44.550 45.100 0.064 0.000 0.969 19 G HN 0.737 nan 8.290 nan 0.000 0.484 20 H N -0.165 118.884 119.070 -0.037 0.000 3.157 20 H HA 0.141 4.697 4.556 -0.000 0.000 0.299 20 H C 1.418 176.716 175.328 -0.050 0.000 0.961 20 H CA 1.439 57.448 56.048 -0.064 0.000 1.428 20 H CB 0.339 30.040 29.762 -0.102 0.000 1.459 20 H HN 0.993 nan 8.280 nan 0.000 0.566 21 T N 0.561 115.176 114.554 0.101 0.000 5.686 21 T HA -0.207 4.143 4.350 -0.000 0.000 0.270 21 T C -0.042 174.641 174.700 -0.029 0.000 2.206 21 T CA 0.672 62.746 62.100 -0.043 0.000 3.748 21 T CB -1.627 67.129 68.868 -0.186 0.000 0.697 21 T HN 0.650 nan 8.240 nan 0.000 1.085 22 D N 2.257 122.656 120.400 -0.001 0.000 2.399 22 D HA 0.505 5.144 4.640 -0.000 0.000 0.241 22 D C 0.458 176.747 176.300 -0.018 0.000 1.133 22 D CA 0.206 54.199 54.000 -0.011 0.000 0.890 22 D CB 0.907 41.709 40.800 0.004 0.000 1.201 22 D HN 0.612 nan 8.370 nan 0.000 0.432 23 K N 1.155 121.537 120.400 -0.031 0.000 2.203 23 K HA 0.664 4.984 4.320 -0.000 0.000 0.251 23 K C -0.320 176.262 176.600 -0.029 0.000 0.944 23 K CA -0.678 55.585 56.287 -0.040 0.000 0.829 23 K CB 2.078 34.538 32.500 -0.066 0.000 1.125 23 K HN 0.291 nan 8.250 nan 0.000 0.430 24 I N 1.538 122.095 120.570 -0.022 0.000 2.730 24 I HA 0.370 4.540 4.170 -0.000 0.000 0.298 24 I C -1.024 175.103 176.117 0.016 0.000 1.089 24 I CA -1.295 60.005 61.300 0.000 0.000 1.041 24 I CB 2.383 40.392 38.000 0.015 0.000 1.235 24 I HN 0.217 nan 8.210 nan 0.000 0.423 25 V N 5.955 125.893 119.914 0.040 0.000 2.540 25 V HA 0.491 4.610 4.120 -0.000 0.000 0.302 25 V C -0.267 175.910 176.094 0.138 0.000 1.035 25 V CA -0.525 61.832 62.300 0.096 0.000 0.873 25 V CB 2.082 33.953 31.823 0.080 0.000 0.992 25 V HN 0.420 nan 8.190 nan 0.000 0.428 26 I N 4.008 124.705 120.570 0.212 0.000 2.362 26 I HA 0.756 4.926 4.170 -0.000 0.000 0.289 26 I C 0.267 176.605 176.117 0.368 0.000 0.994 26 I CA -0.283 61.155 61.300 0.229 0.000 1.158 26 I CB 1.637 39.725 38.000 0.147 0.000 1.315 26 I HN 0.732 nan 8.210 nan 0.000 0.451 27 A N 4.695 127.685 122.820 0.284 0.000 2.386 27 A HA 0.716 5.035 4.320 -0.000 0.000 0.308 27 A C -0.953 176.746 177.584 0.192 0.000 1.128 27 A CA -0.724 51.458 52.037 0.242 0.000 0.789 27 A CB 1.274 20.379 19.000 0.175 0.000 1.325 27 A HN 0.729 nan 8.150 nan 0.000 0.437 28 D N 0.062 120.510 120.400 0.080 0.000 2.433 28 D HA 0.446 5.086 4.640 -0.000 0.000 0.255 28 D C 0.964 177.270 176.300 0.010 0.000 1.226 28 D CA 0.109 54.124 54.000 0.026 0.000 1.015 28 D CB 0.650 41.386 40.800 -0.106 0.000 1.091 28 D HN 0.519 nan 8.370 nan 0.000 0.527 29 A N -0.662 122.149 122.820 -0.015 0.000 2.259 29 A HA 0.188 4.507 4.320 -0.000 0.000 0.212 29 A C 1.715 179.221 177.584 -0.129 0.000 1.178 29 A CA 1.256 53.273 52.037 -0.033 0.000 0.734 29 A CB -1.053 17.973 19.000 0.043 0.000 0.774 29 A HN 0.670 nan 8.150 nan 0.000 0.481 30 G N -1.498 107.204 108.800 -0.165 0.000 2.944 30 G HA2 0.360 4.320 3.960 -0.000 0.000 0.223 30 G HA3 0.360 4.320 3.960 -0.000 0.000 0.223 30 G C 0.296 175.155 174.900 -0.069 0.000 1.071 30 G CA -0.170 44.836 45.100 -0.156 0.000 0.806 30 G HN 0.357 nan 8.290 nan 0.000 0.538 31 L N 3.399 124.609 121.223 -0.021 0.000 2.540 31 L HA 0.303 4.643 4.340 -0.000 0.000 0.276 31 L C -1.618 175.279 176.870 0.045 0.000 1.212 31 L CA -1.587 53.287 54.840 0.056 0.000 0.893 31 L CB 0.194 42.325 42.059 0.119 0.000 1.138 31 L HN -0.033 nan 8.230 nan 0.000 0.491 32 P HA 0.137 nan 4.420 nan 0.000 0.279 32 P C -1.195 176.120 177.300 0.025 0.000 1.239 32 P CA -0.341 62.774 63.100 0.025 0.000 0.789 32 P CB 1.277 32.988 31.700 0.019 0.000 0.933 33 V N 5.241 125.163 119.914 0.013 0.000 2.383 33 V HA 0.234 4.354 4.120 -0.000 0.000 0.275 33 V C -1.861 174.230 176.094 -0.006 0.000 1.036 33 V CA -1.572 60.731 62.300 0.007 0.000 0.889 33 V CB 0.637 32.464 31.823 0.006 0.000 0.985 33 V HN 0.580 nan 8.190 nan 0.000 0.459 34 P HA 0.109 nan 4.420 nan 0.000 0.269 34 P C -0.414 176.875 177.300 -0.018 0.000 1.209 34 P CA -0.262 62.825 63.100 -0.022 0.000 0.776 34 P CB 0.353 32.032 31.700 -0.036 0.000 0.876 35 D N 1.260 121.650 120.400 -0.016 0.000 2.455 35 D HA 0.227 4.867 4.640 -0.000 0.000 0.241 35 D C 1.555 177.845 176.300 -0.016 0.000 1.138 35 D CA 1.729 55.721 54.000 -0.014 0.000 0.877 35 D CB 0.484 41.276 40.800 -0.012 0.000 1.187 35 D HN 0.667 nan 8.370 nan 0.000 0.451 36 G N 1.254 110.045 108.800 -0.014 0.000 2.234 36 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.235 36 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.235 36 G C 0.289 175.180 174.900 -0.015 0.000 0.997 36 G CA 0.049 45.141 45.100 -0.014 0.000 0.623 36 G HN 0.514 nan 8.290 nan 0.000 0.514 37 V N 2.451 122.354 119.914 -0.017 0.000 2.432 37 V HA 0.602 4.722 4.120 -0.000 0.000 0.275 37 V C 0.857 176.942 176.094 -0.014 0.000 1.043 37 V CA -0.552 61.738 62.300 -0.017 0.000 0.925 37 V CB 1.481 33.290 31.823 -0.022 0.000 0.985 37 V HN 0.559 nan 8.190 nan 0.000 0.466 38 L N 5.638 126.854 121.223 -0.012 0.000 2.499 38 L HA 0.202 4.542 4.340 -0.000 0.000 0.273 38 L C 0.261 177.123 176.870 -0.014 0.000 1.195 38 L CA 0.707 55.538 54.840 -0.015 0.000 0.882 38 L CB 0.090 42.143 42.059 -0.011 0.000 1.133 38 L HN 0.725 nan 8.230 nan 0.000 0.483 39 K N 6.707 127.093 120.400 -0.023 0.000 2.339 39 K HA 0.436 4.756 4.320 -0.000 0.000 0.264 39 K C -1.241 175.334 176.600 -0.041 0.000 0.986 39 K CA -0.492 55.785 56.287 -0.018 0.000 0.866 39 K CB 0.602 33.094 32.500 -0.012 0.000 1.103 39 K HN 0.734 nan 8.250 nan 0.000 0.441 40 I N 3.975 124.531 120.570 -0.024 0.000 2.388 40 I HA 0.092 4.262 4.170 -0.000 0.000 0.281 40 I C -0.379 175.739 176.117 0.003 0.000 1.046 40 I CA -0.717 60.558 61.300 -0.041 0.000 1.187 40 I CB 1.121 39.124 38.000 0.005 0.000 1.351 40 I HN 0.530 nan 8.210 nan 0.000 0.472 41 D N 6.837 127.233 120.400 -0.008 0.000 2.339 41 D HA 0.229 4.868 4.640 -0.000 0.000 0.241 41 D C 0.623 176.950 176.300 0.044 0.000 1.183 41 D CA 0.014 54.028 54.000 0.025 0.000 0.859 41 D CB 1.356 42.166 40.800 0.017 0.000 1.067 41 D HN 0.457 nan 8.370 nan 0.000 0.484 42 L N 2.320 123.579 121.223 0.060 0.000 2.616 42 L HA 0.067 4.407 4.340 -0.000 0.000 0.229 42 L C 1.180 178.085 176.870 0.058 0.000 1.110 42 L CA -0.198 54.681 54.840 0.064 0.000 0.884 42 L CB -0.148 41.951 42.059 0.065 0.000 1.115 42 L HN 0.291 nan 8.230 nan 0.000 0.481 43 S N 0.596 116.334 115.700 0.063 0.000 2.558 43 S HA -0.014 4.456 4.470 -0.000 0.000 0.293 43 S C 0.815 175.443 174.600 0.046 0.000 1.292 43 S CA -0.241 57.998 58.200 0.065 0.000 1.063 43 S CB 1.222 64.475 63.200 0.088 0.000 0.831 43 S HN 0.217 nan 8.310 nan 0.000 0.499 44 L N 2.095 123.337 121.223 0.031 0.000 2.515 44 L HA 0.456 4.796 4.340 -0.000 0.000 0.202 44 L C 0.420 177.289 176.870 -0.002 0.000 1.056 44 L CA 1.207 56.056 54.840 0.015 0.000 0.847 44 L CB -0.611 41.452 42.059 0.008 0.000 1.131 44 L HN 1.070 nan 8.230 nan 0.000 0.484 45 K N -0.652 119.733 120.400 -0.023 0.000 2.607 45 K HA 0.424 4.744 4.320 -0.000 0.000 0.287 45 K C -2.889 173.620 176.600 -0.150 0.000 0.996 45 K CA -1.651 54.593 56.287 -0.071 0.000 0.876 45 K CB 0.590 33.044 32.500 -0.077 0.000 1.496 45 K HN -0.314 nan 8.250 nan 0.000 0.415 46 P HA -0.058 nan 4.420 nan 0.000 0.255 46 P C 0.585 177.625 177.300 -0.433 0.000 1.161 46 P CA 2.281 64.915 63.100 -0.776 0.000 0.768 46 P CB 0.132 31.178 31.700 -1.089 0.000 0.746 47 G N 2.459 111.116 108.800 -0.238 0.000 2.217 47 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.246 47 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.246 47 G C -0.196 174.694 174.900 -0.017 0.000 0.990 47 G CA -0.338 44.723 45.100 -0.066 0.000 0.627 47 G HN 0.486 nan 8.290 nan 0.000 0.522 48 L N 2.043 123.252 121.223 -0.025 0.000 2.381 48 L HA 0.499 4.839 4.340 -0.000 0.000 0.274 48 L C -2.192 174.691 176.870 0.023 0.000 0.988 48 L CA -2.301 52.538 54.840 -0.002 0.000 0.824 48 L CB 2.622 44.669 42.059 -0.020 0.000 1.263 48 L HN -0.065 nan 8.230 nan 0.000 0.410 49 P HA 0.229 nan 4.420 nan 0.000 0.276 49 P C -0.817 176.510 177.300 0.045 0.000 1.252 49 P CA -0.431 62.687 63.100 0.029 0.000 0.802 49 P CB 1.475 33.191 31.700 0.028 0.000 1.035 50 A N 1.484 124.319 122.820 0.026 0.000 2.340 50 A HA 0.199 4.519 4.320 -0.000 0.000 0.268 50 A C 1.004 178.614 177.584 0.044 0.000 1.100 50 A CA -0.497 51.562 52.037 0.038 0.000 0.803 50 A CB -0.592 18.404 19.000 -0.006 0.000 1.043 50 A HN 0.610 nan 8.150 nan 0.000 0.488 51 F N 1.131 121.040 119.950 -0.069 0.000 2.087 51 F HA -0.286 4.241 4.527 -0.000 0.000 0.299 51 F C 2.286 177.984 175.800 -0.171 0.000 1.100 51 F CA 2.747 60.702 58.000 -0.074 0.000 1.226 51 F CB -0.245 38.714 39.000 -0.069 0.000 0.983 51 F HN 0.789 nan 8.300 nan 0.000 0.479 52 Q N -0.105 119.484 119.800 -0.351 0.000 2.030 52 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 52 Q C 1.958 177.725 176.000 -0.388 0.000 0.986 52 Q CA 1.861 57.130 55.803 -0.891 0.000 0.843 52 Q CB -0.420 27.676 28.738 -1.070 0.000 0.904 52 Q HN 0.448 nan 8.270 nan 0.000 0.420 53 D N -0.166 120.120 120.400 -0.191 0.000 2.123 53 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 53 D C 1.922 178.191 176.300 -0.053 0.000 0.992 53 D CA 1.600 55.561 54.000 -0.065 0.000 0.833 53 D CB -0.451 40.329 40.800 -0.034 0.000 0.954 53 D HN 0.218 nan 8.370 nan 0.000 0.455 54 T N 0.827 115.330 114.554 -0.085 0.000 2.746 54 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 54 T C 2.062 176.718 174.700 -0.074 0.000 1.039 54 T CA 1.473 63.537 62.100 -0.060 0.000 1.142 54 T CB -0.304 68.536 68.868 -0.047 0.000 0.866 54 T HN 0.213 nan 8.240 nan 0.000 0.444 55 A N 1.600 124.314 122.820 -0.177 0.000 1.902 55 A HA 0.122 4.442 4.320 -0.000 0.000 0.217 55 A C 2.677 180.297 177.584 0.061 0.000 1.181 55 A CA 1.888 53.885 52.037 -0.067 0.000 0.623 55 A CB -1.188 17.739 19.000 -0.123 0.000 0.818 55 A HN 0.509 nan 8.150 nan 0.000 0.443 56 A N -0.576 122.290 122.820 0.076 0.000 1.883 56 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 56 A C 2.261 179.860 177.584 0.025 0.000 1.186 56 A CA 1.927 53.994 52.037 0.050 0.000 0.624 56 A CB -1.018 18.038 19.000 0.094 0.000 0.822 56 A HN 0.401 nan 8.150 nan 0.000 0.444 57 V N 0.166 120.097 119.914 0.028 0.000 2.261 57 V HA -0.227 3.892 4.120 -0.000 0.000 0.246 57 V C 2.548 178.669 176.094 0.044 0.000 1.047 57 V CA 1.734 64.051 62.300 0.029 0.000 1.015 57 V CB -0.687 31.151 31.823 0.025 0.000 0.642 57 V HN 0.503 nan 8.190 nan 0.000 0.446 58 L N 0.110 121.368 121.223 0.059 0.000 2.042 58 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 58 L C 2.714 179.653 176.870 0.115 0.000 1.076 58 L CA 2.489 57.378 54.840 0.082 0.000 0.749 58 L CB -1.768 40.346 42.059 0.091 0.000 0.893 58 L HN 0.416 nan 8.230 nan 0.000 0.432 59 A N -1.087 121.822 122.820 0.148 0.000 1.972 59 A HA -0.202 4.117 4.320 -0.000 0.000 0.219 59 A C 2.252 179.887 177.584 0.085 0.000 1.169 59 A CA 1.437 53.583 52.037 0.181 0.000 0.635 59 A CB -0.352 18.663 19.000 0.025 0.000 0.810 59 A HN 0.383 nan 8.150 nan 0.000 0.446 60 E N -0.601 119.625 120.200 0.042 0.000 2.385 60 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 60 E C 0.863 177.482 176.600 0.032 0.000 1.013 60 E CA 0.448 56.862 56.400 0.023 0.000 0.866 60 E CB 0.139 29.844 29.700 0.008 0.000 0.832 60 E HN 0.600 nan 8.360 nan 0.000 0.500 61 E N -0.558 119.668 120.200 0.044 0.000 2.511 61 E HA 0.139 4.489 4.350 -0.000 0.000 0.209 61 E C 0.567 177.194 176.600 0.045 0.000 0.986 61 E CA -0.050 56.374 56.400 0.041 0.000 0.974 61 E CB 0.964 30.689 29.700 0.042 0.000 1.030 61 E HN 0.151 nan 8.360 nan 0.000 0.490 62 M N 0.732 120.365 119.600 0.056 0.000 2.326 62 M HA 0.516 4.996 4.480 -0.000 0.000 0.306 62 M C -1.419 174.912 176.300 0.052 0.000 1.054 62 M CA -0.660 54.670 55.300 0.051 0.000 0.922 62 M CB 1.983 34.617 32.600 0.055 0.000 1.632 62 M HN -0.118 nan 8.290 nan 0.000 0.436 63 A N 4.943 127.780 122.820 0.029 0.000 2.395 63 A HA 0.544 4.864 4.320 -0.000 0.000 0.286 63 A C -0.775 176.815 177.584 0.011 0.000 1.193 63 A CA -0.406 51.641 52.037 0.017 0.000 0.852 63 A CB -0.255 18.736 19.000 -0.014 0.000 1.118 63 A HN 0.633 nan 8.150 nan 0.000 0.524 64 V N 3.548 123.481 119.914 0.030 0.000 2.435 64 V HA 0.291 4.411 4.120 -0.000 0.000 0.290 64 V C 1.007 177.093 176.094 -0.014 0.000 1.030 64 V CA 0.064 62.358 62.300 -0.009 0.000 0.881 64 V CB 1.349 33.145 31.823 -0.045 0.000 0.983 64 V HN 1.093 nan 8.190 nan 0.000 0.445 65 E N 3.374 123.556 120.200 -0.029 0.000 2.447 65 E HA 0.264 4.613 4.350 -0.000 0.000 0.204 65 E C 0.406 176.988 176.600 -0.030 0.000 0.977 65 E CA -0.238 56.154 56.400 -0.013 0.000 0.950 65 E CB 1.030 30.741 29.700 0.018 0.000 0.975 65 E HN 0.558 nan 8.360 nan 0.000 0.496 66 K N 0.576 120.929 120.400 -0.077 0.000 2.562 66 K HA 0.417 4.737 4.320 -0.000 0.000 0.267 66 K C -2.007 174.482 176.600 -0.186 0.000 0.938 66 K CA -0.750 55.477 56.287 -0.099 0.000 0.840 66 K CB 2.634 35.097 32.500 -0.061 0.000 1.390 66 K HN -0.012 nan 8.250 nan 0.000 0.428 67 V N 4.190 123.983 119.914 -0.202 0.000 2.709 67 V HA 0.581 4.701 4.120 -0.000 0.000 0.308 67 V C -0.614 175.386 176.094 -0.156 0.000 1.062 67 V CA -0.783 61.363 62.300 -0.255 0.000 0.901 67 V CB 1.758 33.339 31.823 -0.404 0.000 1.003 67 V HN 0.653 nan 8.190 nan 0.000 0.425 68 I N 2.970 123.494 120.570 -0.076 0.000 2.545 68 I HA 0.897 5.067 4.170 -0.000 0.000 0.292 68 I C 0.005 176.188 176.117 0.109 0.000 1.040 68 I CA -0.522 60.766 61.300 -0.019 0.000 1.068 68 I CB 2.101 40.130 38.000 0.048 0.000 1.251 68 I HN 0.775 nan 8.210 nan 0.000 0.424 69 A N 3.716 126.494 122.820 -0.070 0.000 2.593 69 A HA 0.930 5.249 4.320 -0.000 0.000 0.290 69 A C -1.059 176.460 177.584 -0.110 0.000 1.126 69 A CA -0.707 51.244 52.037 -0.143 0.000 0.695 69 A CB 1.485 20.368 19.000 -0.196 0.000 1.290 69 A HN 0.776 nan 8.150 nan 0.000 0.414 70 A N -0.083 122.592 122.820 -0.242 0.000 2.363 70 A HA 0.586 4.906 4.320 -0.000 0.000 0.270 70 A C 1.278 178.900 177.584 0.065 0.000 1.121 70 A CA 0.307 52.308 52.037 -0.059 0.000 0.800 70 A CB 0.177 19.128 19.000 -0.082 0.000 1.052 70 A HN 2.195 nan 8.150 nan 0.000 0.493 71 A N 1.796 124.672 122.820 0.092 0.000 1.978 71 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 71 A C 1.607 179.103 177.584 -0.145 0.000 1.170 71 A CA 2.028 54.090 52.037 0.041 0.000 0.636 71 A CB -0.533 18.464 19.000 -0.005 0.000 0.810 71 A HN 0.867 nan 8.150 nan 0.000 0.448 72 E N -0.305 119.697 120.200 -0.330 0.000 2.273 72 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 72 E C 1.618 177.913 176.600 -0.508 0.000 1.002 72 E CA 0.881 56.896 56.400 -0.641 0.000 0.828 72 E CB -0.436 28.350 29.700 -1.524 0.000 0.747 72 E HN 0.759 nan 8.360 nan 0.000 0.491 73 I N 0.477 120.884 120.570 -0.272 0.000 2.315 73 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 73 I C 1.579 177.673 176.117 -0.038 0.000 1.117 73 I CA 1.167 62.423 61.300 -0.073 0.000 1.404 73 I CB 0.076 38.085 38.000 0.016 0.000 1.071 73 I HN 0.045 nan 8.210 nan 0.000 0.419 74 K N 0.661 121.021 120.400 -0.065 0.000 2.103 74 K HA -0.184 4.135 4.320 -0.000 0.000 0.207 74 K C 1.866 178.425 176.600 -0.068 0.000 1.048 74 K CA 1.664 57.902 56.287 -0.082 0.000 0.930 74 K CB -0.148 32.242 32.500 -0.184 0.000 0.716 74 K HN 0.453 nan 8.250 nan 0.000 0.444 75 A N -0.177 122.592 122.820 -0.086 0.000 1.993 75 A HA 0.085 4.404 4.320 -0.000 0.000 0.207 75 A C 1.883 179.446 177.584 -0.036 0.000 1.224 75 A CA 0.411 52.410 52.037 -0.062 0.000 0.749 75 A CB 0.235 19.189 19.000 -0.076 0.000 0.884 75 A HN 0.079 nan 8.150 nan 0.000 0.467 76 S N 0.213 115.892 115.700 -0.035 0.000 2.501 76 S HA 0.067 4.537 4.470 -0.000 0.000 0.220 76 S C 0.722 175.346 174.600 0.041 0.000 0.997 76 S CA 0.358 58.576 58.200 0.030 0.000 0.919 76 S CB -0.006 63.271 63.200 0.130 0.000 0.778 76 S HN 0.550 nan 8.310 nan 0.000 0.523 77 N N 1.062 119.776 118.700 0.024 0.000 2.700 77 N HA 0.120 4.860 4.740 -0.000 0.000 0.242 77 N C 0.387 175.913 175.510 0.027 0.000 1.541 77 N CA 0.025 53.087 53.050 0.019 0.000 0.764 77 N CB 0.431 38.920 38.487 0.004 0.000 1.319 77 N HN 0.237 nan 8.380 nan 0.000 0.518 78 Q N -0.165 119.650 119.800 0.025 0.000 2.135 78 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 78 Q C 1.285 177.325 176.000 0.066 0.000 0.981 78 Q CA 1.351 57.175 55.803 0.035 0.000 0.856 78 Q CB 0.269 29.020 28.738 0.021 0.000 0.902 78 Q HN 0.572 nan 8.270 nan 0.000 0.425 79 E N 1.342 121.581 120.200 0.065 0.000 2.005 79 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 79 E C 1.779 178.469 176.600 0.150 0.000 1.010 79 E CA 1.103 57.557 56.400 0.092 0.000 0.825 79 E CB 0.023 29.762 29.700 0.065 0.000 0.769 79 E HN 0.334 nan 8.360 nan 0.000 0.456 80 N N 0.263 119.038 118.700 0.125 0.000 2.348 80 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 80 N C 1.511 177.197 175.510 0.293 0.000 1.019 80 N CA 1.004 54.174 53.050 0.199 0.000 0.880 80 N CB -0.173 38.351 38.487 0.062 0.000 0.965 80 N HN 0.230 nan 8.380 nan 0.000 0.437 81 A N 1.570 124.509 122.820 0.199 0.000 1.897 81 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 81 A C 2.194 179.919 177.584 0.235 0.000 1.181 81 A CA 1.054 53.221 52.037 0.217 0.000 0.620 81 A CB -0.211 18.868 19.000 0.131 0.000 0.821 81 A HN 0.185 nan 8.150 nan 0.000 0.443 82 K N -1.343 119.171 120.400 0.189 0.000 2.026 82 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 82 K C 1.800 178.509 176.600 0.181 0.000 1.048 82 K CA 1.535 57.914 56.287 0.154 0.000 0.929 82 K CB -0.428 32.142 32.500 0.118 0.000 0.713 82 K HN 0.473 nan 8.250 nan 0.000 0.439 83 F N 2.003 122.013 119.950 0.100 0.000 2.063 83 F HA -0.316 4.211 4.527 -0.000 0.000 0.298 83 F C 2.027 177.882 175.800 0.092 0.000 1.109 83 F CA 1.371 59.423 58.000 0.087 0.000 1.212 83 F CB -0.387 38.686 39.000 0.122 0.000 0.973 83 F HN -0.105 nan 8.300 nan 0.000 0.480 84 L N 0.824 122.286 121.223 0.399 0.000 2.013 84 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 84 L C 2.478 179.464 176.870 0.193 0.000 1.073 84 L CA 1.910 56.968 54.840 0.362 0.000 0.753 84 L CB -1.049 41.300 42.059 0.484 0.000 0.890 84 L HN 0.186 nan 8.230 nan 0.000 0.432 85 E N -0.467 119.838 120.200 0.175 0.000 2.085 85 E HA -0.220 4.129 4.350 -0.000 0.000 0.194 85 E C 1.983 178.596 176.600 0.021 0.000 0.994 85 E CA 1.580 58.058 56.400 0.130 0.000 0.801 85 E CB -0.450 29.327 29.700 0.128 0.000 0.743 85 E HN 0.688 nan 8.360 nan 0.000 0.453 86 N N 0.350 119.004 118.700 -0.077 0.000 2.135 86 N HA -0.132 4.607 4.740 -0.000 0.000 0.186 86 N C 1.945 177.286 175.510 -0.281 0.000 1.027 86 N CA 0.491 53.444 53.050 -0.162 0.000 0.849 86 N CB -0.099 38.275 38.487 -0.189 0.000 1.002 86 N HN -0.019 nan 8.380 nan 0.000 0.425 87 L N 0.563 121.472 121.223 -0.524 0.000 1.994 87 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 87 L C 0.351 176.848 176.870 -0.621 0.000 1.071 87 L CA 1.730 56.127 54.840 -0.739 0.000 0.745 87 L CB -0.467 40.874 42.059 -1.196 0.000 0.892 87 L HN 0.086 nan 8.230 nan 0.000 0.431 88 F N -0.272 119.614 119.950 -0.107 0.000 2.987 88 F HA 0.194 4.721 4.527 -0.000 0.000 0.302 88 F C 1.915 177.698 175.800 -0.029 0.000 1.221 88 F CA 0.143 58.114 58.000 -0.048 0.000 1.307 88 F CB -0.512 38.478 39.000 -0.017 0.000 1.108 88 F HN 0.119 nan 8.300 nan 0.000 0.521 89 S N -0.889 114.839 115.700 0.047 0.000 2.419 89 S HA -0.194 4.276 4.470 -0.000 0.000 0.233 89 S C 1.419 176.052 174.600 0.056 0.000 1.016 89 S CA 1.226 59.451 58.200 0.040 0.000 0.974 89 S CB -0.223 62.971 63.200 -0.010 0.000 0.786 89 S HN 0.601 nan 8.310 nan 0.000 0.492 90 E N 0.375 120.611 120.200 0.061 0.000 2.447 90 E HA 0.149 4.499 4.350 -0.000 0.000 0.195 90 E C 0.252 176.891 176.600 0.064 0.000 1.028 90 E CA -0.007 56.424 56.400 0.052 0.000 0.876 90 E CB 0.091 29.812 29.700 0.036 0.000 0.885 90 E HN 0.508 nan 8.360 nan 0.000 0.500 91 Q N 1.155 121.015 119.800 0.099 0.000 2.256 91 Q HA 0.138 4.478 4.340 -0.000 0.000 0.232 91 Q C -0.353 175.676 176.000 0.049 0.000 0.965 91 Q CA -0.158 55.687 55.803 0.069 0.000 0.908 91 Q CB 0.817 29.596 28.738 0.069 0.000 1.209 91 Q HN 0.049 nan 8.270 nan 0.000 0.489 92 E N 1.470 121.681 120.200 0.017 0.000 2.257 92 E HA 0.196 4.546 4.350 -0.000 0.000 0.278 92 E C -0.994 175.602 176.600 -0.007 0.000 1.049 92 E CA -0.067 56.342 56.400 0.014 0.000 0.876 92 E CB 0.343 30.046 29.700 0.005 0.000 1.035 92 E HN 0.462 nan 8.360 nan 0.000 0.419 93 I N 4.687 125.269 120.570 0.020 0.000 2.355 93 I HA 0.236 4.406 4.170 -0.000 0.000 0.288 93 I C -0.034 176.062 176.117 -0.035 0.000 0.999 93 I CA -0.562 60.720 61.300 -0.031 0.000 1.163 93 I CB 1.459 39.485 38.000 0.042 0.000 1.316 93 I HN 0.604 nan 8.210 nan 0.000 0.454 94 E N 6.403 126.521 120.200 -0.137 0.000 2.183 94 E HA 0.433 4.783 4.350 -0.000 0.000 0.271 94 E C -1.814 174.657 176.600 -0.215 0.000 0.919 94 E CA -0.594 55.770 56.400 -0.060 0.000 0.781 94 E CB 1.577 31.269 29.700 -0.014 0.000 1.140 94 E HN 0.398 nan 8.360 nan 0.000 0.402 95 Y N 3.117 123.447 120.300 0.050 0.000 2.377 95 Y HA 0.471 5.021 4.550 -0.000 0.000 0.339 95 Y C -0.129 175.803 175.900 0.053 0.000 1.011 95 Y CA -0.590 57.540 58.100 0.050 0.000 1.093 95 Y CB 1.420 39.891 38.460 0.019 0.000 1.201 95 Y HN 0.382 nan 8.280 nan 0.000 0.455 96 L N 1.519 122.856 121.223 0.191 0.000 2.327 96 L HA 0.596 4.936 4.340 -0.000 0.000 0.258 96 L C -0.091 176.865 176.870 0.144 0.000 1.024 96 L CA -1.362 53.568 54.840 0.151 0.000 0.825 96 L CB 2.219 44.370 42.059 0.152 0.000 1.386 96 L HN 0.667 nan 8.230 nan 0.000 0.417 97 S N -1.883 113.883 115.700 0.110 0.000 2.573 97 S HA -0.039 4.431 4.470 -0.000 0.000 0.277 97 S C 0.903 175.602 174.600 0.166 0.000 1.346 97 S CA 0.003 58.262 58.200 0.098 0.000 1.034 97 S CB 0.580 63.824 63.200 0.074 0.000 0.879 97 S HN 0.762 nan 8.310 nan 0.000 0.528 98 H N 1.209 120.311 119.070 0.054 0.000 2.457 98 H HA -0.064 4.492 4.556 -0.000 0.000 0.297 98 H C 1.719 177.166 175.328 0.198 0.000 1.092 98 H CA 2.305 58.431 56.048 0.130 0.000 1.309 98 H CB -0.012 29.852 29.762 0.169 0.000 1.382 98 H HN 0.705 nan 8.280 nan 0.000 0.535 99 E N 0.725 120.980 120.200 0.092 0.000 2.047 99 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 99 E C 2.187 178.794 176.600 0.012 0.000 0.987 99 E CA 1.187 57.595 56.400 0.013 0.000 0.799 99 E CB -0.205 29.522 29.700 0.045 0.000 0.752 99 E HN 0.713 nan 8.360 nan 0.000 0.449 100 E N 0.239 120.472 120.200 0.054 0.000 2.077 100 E HA -0.173 4.176 4.350 -0.000 0.000 0.193 100 E C 1.957 178.583 176.600 0.044 0.000 0.989 100 E CA 0.825 57.251 56.400 0.042 0.000 0.800 100 E CB -0.326 29.410 29.700 0.060 0.000 0.746 100 E HN 0.155 nan 8.360 nan 0.000 0.452 101 F N 2.233 122.155 119.950 -0.047 0.000 2.091 101 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 101 F C 2.027 177.774 175.800 -0.089 0.000 1.103 101 F CA 1.671 59.642 58.000 -0.047 0.000 1.228 101 F CB 0.055 39.056 39.000 0.000 0.000 0.984 101 F HN -0.198 nan 8.300 nan 0.000 0.477 102 K N 0.281 120.674 120.400 -0.011 0.000 2.057 102 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 102 K C 2.138 178.648 176.600 -0.150 0.000 1.049 102 K CA 1.770 57.987 56.287 -0.117 0.000 0.931 102 K CB -0.498 31.919 32.500 -0.137 0.000 0.714 102 K HN 0.369 nan 8.250 nan 0.000 0.440 103 L N 1.114 122.272 121.223 -0.108 0.000 2.079 103 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 103 L C 2.428 179.220 176.870 -0.131 0.000 1.081 103 L CA 0.810 55.594 54.840 -0.093 0.000 0.752 103 L CB -0.393 41.630 42.059 -0.059 0.000 0.896 103 L HN 0.285 nan 8.230 nan 0.000 0.433 104 L N 0.354 121.466 121.223 -0.185 0.000 2.275 104 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 104 L C 2.547 179.257 176.870 -0.266 0.000 1.119 104 L CA 1.964 56.673 54.840 -0.218 0.000 0.790 104 L CB -0.542 41.366 42.059 -0.251 0.000 0.919 104 L HN 0.490 nan 8.230 nan 0.000 0.443 105 T N -3.977 110.379 114.554 -0.331 0.000 3.113 105 T HA -0.105 4.244 4.350 -0.000 0.000 0.263 105 T C 1.692 176.303 174.700 -0.149 0.000 1.143 105 T CA 0.249 62.186 62.100 -0.272 0.000 1.090 105 T CB -0.138 68.573 68.868 -0.261 0.000 0.922 105 T HN 0.233 nan 8.240 nan 0.000 0.521 106 K N 1.600 121.925 120.400 -0.124 0.000 2.147 106 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 106 K C 1.263 177.820 176.600 -0.072 0.000 1.049 106 K CA 1.204 57.442 56.287 -0.082 0.000 0.936 106 K CB -0.240 32.218 32.500 -0.070 0.000 0.722 106 K HN 0.493 nan 8.250 nan 0.000 0.446 107 D N 0.764 121.113 120.400 -0.085 0.000 2.340 107 D HA 0.045 4.685 4.640 -0.000 0.000 0.220 107 D C 0.484 176.744 176.300 -0.067 0.000 1.039 107 D CA 0.104 54.062 54.000 -0.070 0.000 0.866 107 D CB 0.044 40.800 40.800 -0.074 0.000 0.913 107 D HN 0.057 nan 8.370 nan 0.000 0.523 108 A N 1.125 123.899 122.820 -0.077 0.000 2.445 108 A HA 0.061 4.381 4.320 -0.000 0.000 0.242 108 A C 1.374 178.937 177.584 -0.036 0.000 1.075 108 A CA -0.141 51.860 52.037 -0.061 0.000 0.777 108 A CB 0.716 19.674 19.000 -0.069 0.000 1.013 108 A HN -0.193 nan 8.150 nan 0.000 0.493 109 K N 0.236 120.623 120.400 -0.023 0.000 2.366 109 K HA 0.278 4.598 4.320 -0.000 0.000 0.198 109 K C 0.477 177.075 176.600 -0.004 0.000 1.044 109 K CA 1.268 57.549 56.287 -0.010 0.000 0.973 109 K CB -0.438 32.061 32.500 -0.001 0.000 0.767 109 K HN 1.015 nan 8.250 nan 0.000 0.475 110 A N -0.471 122.347 122.820 -0.003 0.000 2.569 110 A HA 0.466 4.786 4.320 -0.000 0.000 0.292 110 A C -1.578 176.014 177.584 0.013 0.000 1.032 110 A CA -0.737 51.303 52.037 0.005 0.000 0.669 110 A CB 1.095 20.105 19.000 0.016 0.000 1.290 110 A HN -0.158 nan 8.150 nan 0.000 0.422 111 V N 1.803 121.729 119.914 0.020 0.000 2.409 111 V HA 0.445 4.565 4.120 -0.000 0.000 0.291 111 V C -0.445 175.679 176.094 0.049 0.000 1.020 111 V CA -0.173 62.151 62.300 0.041 0.000 0.848 111 V CB 1.386 33.232 31.823 0.039 0.000 0.990 111 V HN 0.642 nan 8.190 nan 0.000 0.430 112 I N 5.289 125.901 120.570 0.071 0.000 2.291 112 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 112 I C 0.580 176.753 176.117 0.092 0.000 1.050 112 I CA -0.195 61.149 61.300 0.073 0.000 1.245 112 I CB 0.627 38.672 38.000 0.075 0.000 1.405 112 I HN 0.507 nan 8.210 nan 0.000 0.478 113 R N 5.325 125.872 120.500 0.078 0.000 2.298 113 R HA 0.317 4.657 4.340 -0.000 0.000 0.310 113 R C 0.189 176.548 176.300 0.098 0.000 1.068 113 R CA -0.175 55.978 56.100 0.088 0.000 0.957 113 R CB 0.937 31.277 30.300 0.066 0.000 1.003 113 R HN 0.770 nan 8.270 nan 0.000 0.454 114 T N 0.132 114.761 114.554 0.125 0.000 2.893 114 T HA 0.384 4.734 4.350 -0.000 0.000 0.279 114 T C 1.070 175.853 174.700 0.139 0.000 0.991 114 T CA -0.440 61.737 62.100 0.127 0.000 0.950 114 T CB 1.636 70.602 68.868 0.163 0.000 1.223 114 T HN 0.535 nan 8.240 nan 0.000 0.585 115 G N -0.796 108.086 108.800 0.137 0.000 3.088 115 G HA2 0.177 4.136 3.960 -0.000 0.000 0.217 115 G HA3 0.177 4.136 3.960 -0.000 0.000 0.217 115 G C 0.358 175.419 174.900 0.268 0.000 1.159 115 G CA -0.258 44.946 45.100 0.173 0.000 0.760 115 G HN 0.792 nan 8.290 nan 0.000 0.550 116 E N 0.237 120.566 120.200 0.216 0.000 2.652 116 E HA -0.019 4.331 4.350 -0.000 0.000 0.255 116 E C -0.581 176.194 176.600 0.292 0.000 0.952 116 E CA -0.030 56.493 56.400 0.205 0.000 0.947 116 E CB -0.088 29.705 29.700 0.155 0.000 0.912 116 E HN 0.107 nan 8.360 nan 0.000 0.489 117 F N 3.110 123.041 119.950 -0.032 0.000 2.928 117 F HA 0.202 4.728 4.527 -0.000 0.000 0.337 117 F C -0.065 175.694 175.800 -0.069 0.000 1.259 117 F CA -0.158 57.812 58.000 -0.049 0.000 1.267 117 F CB 0.384 39.364 39.000 -0.034 0.000 0.986 117 F HN 0.313 nan 8.300 nan 0.000 0.507 118 T N -0.816 113.738 114.554 -0.001 0.000 2.848 118 T HA 0.502 4.852 4.350 -0.000 0.000 0.285 118 T C -2.933 171.666 174.700 -0.168 0.000 0.995 118 T CA -2.567 59.496 62.100 -0.061 0.000 0.970 118 T CB 2.252 71.100 68.868 -0.033 0.000 0.976 118 T HN -0.118 nan 8.240 nan 0.000 0.441 119 P HA -0.059 nan 4.420 nan 0.000 0.263 119 P C -0.377 176.741 177.300 -0.304 0.000 1.175 119 P CA 0.397 63.270 63.100 -0.379 0.000 0.761 119 P CB -0.160 31.355 31.700 -0.308 0.000 0.794 120 Y N -0.702 119.420 120.300 -0.297 0.000 4.409 120 Y HA -0.240 4.310 4.550 -0.000 0.000 0.228 120 Y C 1.088 176.755 175.900 -0.388 0.000 1.108 120 Y CA 0.485 58.374 58.100 -0.350 0.000 1.955 120 Y CB -2.561 35.710 38.460 -0.316 0.000 1.615 120 Y HN 0.543 nan 8.280 nan 0.000 0.665 121 A N 0.974 123.571 122.820 -0.373 0.000 3.118 121 A HA 0.516 4.836 4.320 -0.000 0.000 0.256 121 A C 0.115 177.196 177.584 -0.839 0.000 1.667 121 A CA 0.040 51.618 52.037 -0.764 0.000 1.338 121 A CB -0.601 18.005 19.000 -0.656 0.000 1.127 121 A HN 0.518 nan 8.150 nan 0.000 0.634 122 N N -0.524 117.882 118.700 -0.491 0.000 2.321 122 N HA 0.735 5.475 4.740 -0.000 0.000 0.290 122 N C -0.842 174.725 175.510 0.095 0.000 1.212 122 N CA -0.419 52.602 53.050 -0.049 0.000 0.767 122 N CB 2.201 40.702 38.487 0.024 0.000 1.494 122 N HN 0.615 nan 8.380 nan 0.000 0.479 123 C N -0.871 118.714 119.300 0.475 0.000 3.312 123 C HA 0.685 5.145 4.460 -0.000 0.000 0.332 123 C C -1.606 173.653 174.990 0.449 0.000 1.340 123 C CA -0.957 58.340 59.018 0.465 0.000 1.265 123 C CB -0.040 27.968 27.740 0.447 0.000 1.563 123 C HN 0.765 nan 8.230 nan 0.000 0.471 124 I N 2.047 122.802 120.570 0.310 0.000 2.406 124 I HA 0.484 4.654 4.170 -0.000 0.000 0.290 124 I C -0.603 175.500 176.117 -0.024 0.000 0.999 124 I CA -0.568 60.791 61.300 0.098 0.000 1.124 124 I CB 1.651 39.639 38.000 -0.020 0.000 1.289 124 I HN 0.574 nan 8.210 nan 0.000 0.441 125 L N 6.406 127.598 121.223 -0.052 0.000 2.272 125 L HA 0.448 4.788 4.340 -0.000 0.000 0.289 125 L C -0.182 176.637 176.870 -0.085 0.000 1.032 125 L CA -0.420 54.344 54.840 -0.127 0.000 0.810 125 L CB 1.343 43.342 42.059 -0.100 0.000 1.205 125 L HN 0.584 nan 8.230 nan 0.000 0.422 126 Q N 2.897 122.638 119.800 -0.097 0.000 2.314 126 Q HA 0.553 4.892 4.340 -0.000 0.000 0.259 126 Q C -0.369 175.615 176.000 -0.027 0.000 0.951 126 Q CA -0.676 55.094 55.803 -0.055 0.000 0.909 126 Q CB 1.813 30.517 28.738 -0.056 0.000 1.236 126 Q HN 0.761 nan 8.270 nan 0.000 0.444 127 A N 3.212 126.034 122.820 0.003 0.000 2.498 127 A HA 0.489 4.809 4.320 -0.000 0.000 0.239 127 A C 0.447 178.074 177.584 0.073 0.000 1.068 127 A CA 0.572 52.624 52.037 0.026 0.000 0.766 127 A CB 0.349 19.369 19.000 0.033 0.000 1.003 127 A HN 0.914 nan 8.150 nan 0.000 0.497 128 G N -0.358 108.438 108.800 -0.006 0.000 2.736 128 G HA2 0.593 4.553 3.960 -0.000 0.000 0.229 128 G HA3 0.593 4.553 3.960 -0.000 0.000 0.229 128 G C -0.551 174.148 174.900 -0.334 0.000 1.380 128 G CA 0.014 45.040 45.100 -0.123 0.000 1.040 128 G HN 1.276 nan 8.290 nan 0.000 0.568 129 V N -0.541 119.070 119.914 -0.506 0.000 2.876 129 V HA 0.383 4.503 4.120 -0.000 0.000 0.312 129 V C 0.557 176.449 176.094 -0.337 0.000 1.085 129 V CA -0.677 61.296 62.300 -0.546 0.000 0.945 129 V CB 1.911 33.176 31.823 -0.930 0.000 1.017 129 V HN 0.617 nan 8.190 nan 0.000 0.428 130 L N 2.363 123.470 121.223 -0.194 0.000 2.591 130 L HA 0.332 4.672 4.340 -0.000 0.000 0.228 130 L C 0.159 177.107 176.870 0.130 0.000 1.133 130 L CA 0.783 55.631 54.840 0.014 0.000 0.880 130 L CB -0.435 41.702 42.059 0.130 0.000 1.033 130 L HN 0.780 nan 8.230 nan 0.000 0.450 131 F N 0.000 119.911 119.950 -0.065 0.000 2.286 131 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 131 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 131 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 131 F HN 0.000 nan 8.300 nan 0.000 0.574