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 1oge_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 -0.060 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 K N 1.486 121.850 120.400 -0.059 0.000 2.379 2 K HA 0.183 4.503 4.320 0.000 0.000 0.284 2 K C 0.259 176.788 176.600 -0.119 0.000 1.044 2 K CA 0.274 56.514 56.287 -0.077 0.000 0.974 2 K CB 0.831 33.303 32.500 -0.047 0.000 0.962 2 K HN 0.516 nan 8.250 nan 0.000 0.474 3 K N 2.163 122.425 120.400 -0.230 0.000 2.137 3 K HA 0.004 4.324 4.320 0.000 0.000 0.202 3 K C 0.448 176.836 176.600 -0.355 0.000 1.052 3 K CA 0.745 56.809 56.287 -0.372 0.000 0.961 3 K CB 0.070 32.191 32.500 -0.631 0.000 0.741 3 K HN 0.575 nan 8.250 nan 0.000 0.452 4 H N -0.956 118.115 119.070 0.002 0.000 2.754 4 H HA 0.486 5.042 4.556 0.000 0.000 0.352 4 H C 0.698 176.029 175.328 0.005 0.000 1.213 4 H CA -0.134 55.916 56.048 0.004 0.000 1.244 4 H CB 1.183 30.948 29.762 0.005 0.000 1.843 4 H HN 0.322 nan 8.280 nan 0.000 0.587 5 G N 0.045 108.936 108.800 0.151 0.000 2.760 5 G HA2 -0.227 3.734 3.960 0.000 0.000 0.246 5 G HA3 -0.227 3.734 3.960 0.000 0.000 0.246 5 G C -0.266 174.666 174.900 0.053 0.000 1.359 5 G CA -0.337 44.812 45.100 0.082 0.000 0.861 5 G HN 0.714 nan 8.290 nan 0.000 0.541 6 I N 0.176 120.769 120.570 0.040 0.000 2.752 6 I HA 0.187 4.358 4.170 0.000 0.000 0.287 6 I C 1.898 178.025 176.117 0.016 0.000 1.188 6 I CA -0.219 61.098 61.300 0.029 0.000 1.427 6 I CB 0.772 38.790 38.000 0.030 0.000 1.365 6 I HN 0.750 nan 8.210 nan 0.000 0.585 7 L N 7.368 128.597 121.223 0.010 0.000 2.109 7 L HA -0.014 4.326 4.340 0.000 0.000 0.207 7 L C 1.190 178.048 176.870 -0.020 0.000 1.086 7 L CA 1.269 56.106 54.840 -0.004 0.000 0.760 7 L CB -0.625 41.433 42.059 -0.002 0.000 0.910 7 L HN 0.662 nan 8.230 nan 0.000 0.437 8 N N -0.263 118.428 118.700 -0.014 0.000 2.452 8 N HA -0.084 4.656 4.740 0.000 0.000 0.266 8 N C 1.232 176.704 175.510 -0.064 0.000 1.209 8 N CA 0.721 53.750 53.050 -0.036 0.000 0.929 8 N CB 1.155 39.646 38.487 0.007 0.000 1.063 8 N HN 0.453 nan 8.380 nan 0.000 0.472 9 S N 4.127 119.735 115.700 -0.154 0.000 2.368 9 S HA -0.158 4.313 4.470 0.000 0.000 0.225 9 S C 1.478 176.009 174.600 -0.115 0.000 1.030 9 S CA 0.806 58.910 58.200 -0.159 0.000 0.999 9 S CB -0.445 62.623 63.200 -0.221 0.000 0.844 9 S HN 0.679 nan 8.310 nan 0.000 0.459 10 H N 2.031 121.109 119.070 0.014 0.000 2.319 10 H HA 0.087 4.643 4.556 0.000 0.000 0.299 10 H C 2.254 177.592 175.328 0.017 0.000 1.092 10 H CA 1.535 57.592 56.048 0.015 0.000 1.302 10 H CB -0.691 29.080 29.762 0.016 0.000 1.373 10 H HN 0.367 nan 8.280 nan 0.000 0.497 11 L N 0.178 121.477 121.223 0.126 0.000 2.093 11 L HA -0.097 4.243 4.340 0.000 0.000 0.208 11 L C 2.900 179.803 176.870 0.055 0.000 1.085 11 L CA 0.811 55.700 54.840 0.082 0.000 0.755 11 L CB -0.533 41.566 42.059 0.066 0.000 0.904 11 L HN 0.213 nan 8.230 nan 0.000 0.435 12 A N 0.435 123.277 122.820 0.036 0.000 1.908 12 A HA -0.249 4.072 4.320 0.000 0.000 0.218 12 A C 2.306 179.911 177.584 0.034 0.000 1.181 12 A CA 1.851 53.905 52.037 0.029 0.000 0.627 12 A CB -0.379 18.629 19.000 0.012 0.000 0.818 12 A HN 0.344 nan 8.150 nan 0.000 0.445 13 K N -1.000 119.424 120.400 0.040 0.000 2.097 13 K HA -0.107 4.213 4.320 0.000 0.000 0.206 13 K C 1.672 178.297 176.600 0.042 0.000 1.049 13 K CA 1.434 57.746 56.287 0.042 0.000 0.933 13 K CB -0.332 32.201 32.500 0.055 0.000 0.717 13 K HN 0.419 nan 8.250 nan 0.000 0.442 14 I N 1.121 121.719 120.570 0.048 0.000 2.233 14 I HA -0.205 3.965 4.170 0.000 0.000 0.243 14 I C 2.018 178.157 176.117 0.036 0.000 1.093 14 I CA 1.222 62.546 61.300 0.040 0.000 1.380 14 I CB -0.270 37.756 38.000 0.042 0.000 1.067 14 I HN 0.071 nan 8.210 nan 0.000 0.413 15 L N -0.007 121.239 121.223 0.039 0.000 2.083 15 L HA -0.210 4.131 4.340 0.000 0.000 0.209 15 L C 2.686 179.579 176.870 0.037 0.000 1.083 15 L CA 1.305 56.167 54.840 0.038 0.000 0.752 15 L CB -0.955 41.127 42.059 0.040 0.000 0.899 15 L HN 0.247 nan 8.230 nan 0.000 0.433 16 A N -0.232 122.610 122.820 0.036 0.000 1.948 16 A HA -0.244 4.076 4.320 0.000 0.000 0.220 16 A C 1.816 179.421 177.584 0.035 0.000 1.177 16 A CA 2.118 54.176 52.037 0.035 0.000 0.636 16 A CB -0.408 18.611 19.000 0.032 0.000 0.815 16 A HN 0.383 nan 8.150 nan 0.000 0.449 17 D N -0.697 119.722 120.400 0.032 0.000 2.339 17 D HA 0.170 4.810 4.640 0.000 0.000 0.217 17 D C 0.301 176.619 176.300 0.031 0.000 1.050 17 D CA -0.021 53.997 54.000 0.030 0.000 0.856 17 D CB -0.060 40.756 40.800 0.025 0.000 0.922 17 D HN 0.383 nan 8.370 nan 0.000 0.518 18 L N 0.899 122.142 121.223 0.032 0.000 2.490 18 L HA 0.237 4.577 4.340 0.000 0.000 0.274 18 L C 1.186 178.080 176.870 0.040 0.000 1.201 18 L CA 0.041 54.900 54.840 0.032 0.000 0.869 18 L CB 0.691 42.769 42.059 0.031 0.000 1.123 18 L HN -0.091 nan 8.230 nan 0.000 0.484 19 G N 0.671 109.496 108.800 0.041 0.000 2.600 19 G HA2 0.244 4.204 3.960 0.000 0.000 0.303 19 G HA3 0.244 4.204 3.960 0.000 0.000 0.303 19 G C -1.120 173.830 174.900 0.084 0.000 1.253 19 G CA -0.587 44.549 45.100 0.059 0.000 0.974 19 G HN 0.716 nan 8.290 nan 0.000 0.483 20 H N -0.149 118.896 119.070 -0.040 0.000 3.125 20 H HA 0.092 4.648 4.556 0.000 0.000 0.310 20 H C 1.491 176.790 175.328 -0.048 0.000 0.980 20 H CA 1.701 57.712 56.048 -0.063 0.000 1.422 20 H CB 0.422 30.128 29.762 -0.093 0.000 1.432 20 H HN 1.021 nan 8.280 nan 0.000 0.577 21 T N 0.468 114.963 114.554 -0.099 0.000 5.983 21 T HA -0.216 4.134 4.350 0.000 0.000 0.274 21 T C 0.024 174.672 174.700 -0.086 0.000 2.195 21 T CA 0.758 62.745 62.100 -0.188 0.000 3.709 21 T CB -1.603 67.084 68.868 -0.303 0.000 0.873 21 T HN 0.650 nan 8.240 nan 0.000 1.045 22 D N 2.486 122.864 120.400 -0.037 0.000 2.423 22 D HA 0.505 5.145 4.640 0.000 0.000 0.238 22 D C 0.445 176.727 176.300 -0.031 0.000 1.142 22 D CA 0.321 54.304 54.000 -0.028 0.000 0.884 22 D CB 0.793 41.590 40.800 -0.005 0.000 1.199 22 D HN 0.641 nan 8.370 nan 0.000 0.438 23 K N 1.116 121.493 120.400 -0.039 0.000 2.316 23 K HA 0.670 4.990 4.320 0.000 0.000 0.251 23 K C -0.257 176.324 176.600 -0.031 0.000 0.934 23 K CA -0.812 55.449 56.287 -0.044 0.000 0.802 23 K CB 2.064 34.522 32.500 -0.070 0.000 1.171 23 K HN 0.426 nan 8.250 nan 0.000 0.426 24 I N -1.905 118.653 120.570 -0.021 0.000 2.828 24 I HA 0.629 4.799 4.170 0.000 0.000 0.302 24 I C -1.012 175.112 176.117 0.012 0.000 1.101 24 I CA -1.231 60.068 61.300 -0.001 0.000 1.031 24 I CB 2.046 40.056 38.000 0.016 0.000 1.231 24 I HN 0.183 nan 8.210 nan 0.000 0.427 25 V N 5.350 125.283 119.914 0.032 0.000 2.555 25 V HA 0.512 4.632 4.120 0.000 0.000 0.302 25 V C -0.073 176.095 176.094 0.123 0.000 1.038 25 V CA -0.479 61.870 62.300 0.082 0.000 0.887 25 V CB 1.863 33.723 31.823 0.061 0.000 0.991 25 V HN 0.551 nan 8.190 nan 0.000 0.434 26 I N 3.753 124.438 120.570 0.192 0.000 2.354 26 I HA 0.766 4.936 4.170 0.000 0.000 0.292 26 I C 0.235 176.541 176.117 0.314 0.000 0.989 26 I CA -0.292 61.131 61.300 0.205 0.000 1.188 26 I CB 1.679 39.772 38.000 0.154 0.000 1.342 26 I HN 0.741 nan 8.210 nan 0.000 0.457 27 A N 4.579 127.550 122.820 0.252 0.000 2.423 27 A HA 0.681 5.002 4.320 0.000 0.000 0.304 27 A C -1.003 176.691 177.584 0.184 0.000 1.104 27 A CA -0.755 51.419 52.037 0.228 0.000 0.757 27 A CB 1.345 20.445 19.000 0.167 0.000 1.313 27 A HN 0.749 nan 8.150 nan 0.000 0.423 28 D N 0.319 120.777 120.400 0.096 0.000 2.398 28 D HA 0.437 5.077 4.640 0.000 0.000 0.247 28 D C 1.052 177.353 176.300 0.002 0.000 1.227 28 D CA 0.144 54.164 54.000 0.032 0.000 0.980 28 D CB 0.665 41.414 40.800 -0.086 0.000 1.106 28 D HN 0.536 nan 8.370 nan 0.000 0.493 29 A N -0.434 122.359 122.820 -0.045 0.000 2.178 29 A HA 0.146 4.466 4.320 0.000 0.000 0.218 29 A C 1.834 179.327 177.584 -0.152 0.000 1.157 29 A CA 1.326 53.315 52.037 -0.081 0.000 0.689 29 A CB -1.026 17.909 19.000 -0.108 0.000 0.787 29 A HN 0.674 nan 8.150 nan 0.000 0.465 30 G N -1.460 107.232 108.800 -0.179 0.000 2.939 30 G HA2 0.363 4.323 3.960 0.000 0.000 0.216 30 G HA3 0.363 4.323 3.960 0.000 0.000 0.216 30 G C 0.340 175.196 174.900 -0.073 0.000 1.125 30 G CA -0.179 44.826 45.100 -0.159 0.000 0.766 30 G HN 0.367 nan 8.290 nan 0.000 0.541 31 L N 3.160 124.368 121.223 -0.026 0.000 2.540 31 L HA 0.293 4.633 4.340 0.000 0.000 0.276 31 L C -1.578 175.312 176.870 0.032 0.000 1.212 31 L CA -1.374 53.492 54.840 0.044 0.000 0.893 31 L CB 0.232 42.356 42.059 0.108 0.000 1.138 31 L HN -0.032 nan 8.230 nan 0.000 0.491 32 P HA 0.157 nan 4.420 nan 0.000 0.279 32 P C -1.276 176.032 177.300 0.015 0.000 1.239 32 P CA -0.355 62.754 63.100 0.014 0.000 0.789 32 P CB 1.354 33.059 31.700 0.009 0.000 0.933 33 V N 5.053 124.970 119.914 0.005 0.000 2.370 33 V HA 0.247 4.367 4.120 0.000 0.000 0.279 33 V C -1.849 174.238 176.094 -0.011 0.000 1.029 33 V CA -1.566 60.734 62.300 -0.001 0.000 0.870 33 V CB 0.674 32.498 31.823 0.000 0.000 0.984 33 V HN 0.587 nan 8.190 nan 0.000 0.451 34 P HA 0.107 nan 4.420 nan 0.000 0.268 34 P C -0.383 176.904 177.300 -0.021 0.000 1.208 34 P CA -0.257 62.828 63.100 -0.025 0.000 0.777 34 P CB 0.370 32.047 31.700 -0.038 0.000 0.875 35 D N 0.986 121.374 120.400 -0.019 0.000 2.455 35 D HA 0.229 4.869 4.640 0.000 0.000 0.241 35 D C 1.492 177.781 176.300 -0.018 0.000 1.138 35 D CA 1.481 55.471 54.000 -0.017 0.000 0.877 35 D CB 0.562 41.354 40.800 -0.015 0.000 1.187 35 D HN 0.689 nan 8.370 nan 0.000 0.451 36 G N 1.132 109.922 108.800 -0.016 0.000 2.195 36 G HA2 -0.250 3.710 3.960 0.000 0.000 0.246 36 G HA3 -0.250 3.710 3.960 0.000 0.000 0.246 36 G C 0.236 175.126 174.900 -0.018 0.000 0.984 36 G CA 0.007 45.097 45.100 -0.016 0.000 0.633 36 G HN 0.498 nan 8.290 nan 0.000 0.525 37 V N 2.034 121.937 119.914 -0.019 0.000 2.394 37 V HA 0.625 4.745 4.120 0.000 0.000 0.282 37 V C 0.751 176.835 176.094 -0.016 0.000 1.031 37 V CA -0.692 61.596 62.300 -0.019 0.000 0.881 37 V CB 1.540 33.348 31.823 -0.024 0.000 0.982 37 V HN 0.519 nan 8.190 nan 0.000 0.451 38 L N 5.719 126.934 121.223 -0.014 0.000 2.499 38 L HA 0.225 4.565 4.340 0.000 0.000 0.273 38 L C 0.221 177.081 176.870 -0.015 0.000 1.195 38 L CA 0.844 55.674 54.840 -0.016 0.000 0.882 38 L CB 0.122 42.173 42.059 -0.013 0.000 1.133 38 L HN 0.673 nan 8.230 nan 0.000 0.483 39 K N 6.476 126.862 120.400 -0.024 0.000 2.274 39 K HA 0.464 4.785 4.320 0.000 0.000 0.262 39 K C -1.332 175.245 176.600 -0.038 0.000 0.961 39 K CA -0.565 55.711 56.287 -0.018 0.000 0.833 39 K CB 0.822 33.314 32.500 -0.013 0.000 1.102 39 K HN 0.703 nan 8.250 nan 0.000 0.436 40 I N 3.546 124.104 120.570 -0.020 0.000 2.354 40 I HA 0.111 4.282 4.170 0.000 0.000 0.286 40 I C -0.531 175.590 176.117 0.006 0.000 1.007 40 I CA -0.749 60.531 61.300 -0.033 0.000 1.167 40 I CB 1.474 39.481 38.000 0.010 0.000 1.320 40 I HN 0.503 nan 8.210 nan 0.000 0.458 41 D N 7.150 127.548 120.400 -0.003 0.000 2.359 41 D HA 0.294 4.934 4.640 0.000 0.000 0.230 41 D C 0.453 176.781 176.300 0.047 0.000 1.118 41 D CA -0.106 53.910 54.000 0.026 0.000 0.844 41 D CB 1.392 42.203 40.800 0.018 0.000 1.059 41 D HN 0.451 nan 8.370 nan 0.000 0.493 42 L N 2.270 123.529 121.223 0.061 0.000 2.640 42 L HA 0.092 4.433 4.340 0.000 0.000 0.230 42 L C 1.094 178.000 176.870 0.060 0.000 1.123 42 L CA -0.196 54.683 54.840 0.066 0.000 0.900 42 L CB -0.074 42.024 42.059 0.065 0.000 1.146 42 L HN 0.288 nan 8.230 nan 0.000 0.484 43 S N -0.036 115.703 115.700 0.064 0.000 2.560 43 S HA 0.121 4.591 4.470 0.000 0.000 0.284 43 S C 0.475 175.106 174.600 0.052 0.000 1.327 43 S CA -0.388 57.853 58.200 0.068 0.000 1.055 43 S CB 1.774 65.030 63.200 0.093 0.000 0.868 43 S HN 0.166 nan 8.310 nan 0.000 0.506 44 L N 1.745 122.992 121.223 0.040 0.000 2.600 44 L HA 0.516 4.857 4.340 0.000 0.000 0.213 44 L C 0.248 177.124 176.870 0.010 0.000 1.045 44 L CA 1.020 55.874 54.840 0.023 0.000 0.863 44 L CB -0.210 41.857 42.059 0.015 0.000 1.189 44 L HN 1.043 nan 8.230 nan 0.000 0.484 45 K N -2.064 118.333 120.400 -0.004 0.000 2.658 45 K HA 0.440 4.761 4.320 0.000 0.000 0.293 45 K C -2.869 173.668 176.600 -0.105 0.000 1.026 45 K CA -1.750 54.507 56.287 -0.050 0.000 0.871 45 K CB 0.440 32.902 32.500 -0.063 0.000 1.524 45 K HN -0.388 nan 8.250 nan 0.000 0.400 46 P HA -0.032 nan 4.420 nan 0.000 0.258 46 P C 0.591 177.732 177.300 -0.265 0.000 1.172 46 P CA 2.164 64.920 63.100 -0.574 0.000 0.762 46 P CB 0.289 31.381 31.700 -1.013 0.000 0.764 47 G N 2.699 111.436 108.800 -0.104 0.000 2.199 47 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 47 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 47 G C -0.147 174.751 174.900 -0.003 0.000 0.982 47 G CA -0.169 44.916 45.100 -0.025 0.000 0.632 47 G HN 0.578 nan 8.290 nan 0.000 0.529 48 L N 2.403 123.623 121.223 -0.006 0.000 2.372 48 L HA 0.529 4.869 4.340 0.000 0.000 0.273 48 L C -2.235 174.652 176.870 0.028 0.000 0.989 48 L CA -2.246 52.598 54.840 0.006 0.000 0.841 48 L CB 2.528 44.581 42.059 -0.011 0.000 1.225 48 L HN -0.024 nan 8.230 nan 0.000 0.414 49 P HA 0.300 nan 4.420 nan 0.000 0.278 49 P C -1.013 176.314 177.300 0.045 0.000 1.258 49 P CA -0.471 62.646 63.100 0.029 0.000 0.811 49 P CB 1.747 33.462 31.700 0.025 0.000 1.063 50 A N 1.103 123.939 122.820 0.026 0.000 2.286 50 A HA 0.252 4.573 4.320 0.000 0.000 0.286 50 A C 0.944 178.561 177.584 0.055 0.000 1.097 50 A CA -0.511 51.553 52.037 0.045 0.000 0.821 50 A CB -0.488 18.514 19.000 0.003 0.000 1.076 50 A HN 0.615 nan 8.150 nan 0.000 0.490 51 F N 0.246 120.162 119.950 -0.057 0.000 2.126 51 F HA -0.217 4.310 4.527 0.000 0.000 0.299 51 F C 2.271 177.991 175.800 -0.134 0.000 1.096 51 F CA 2.548 60.515 58.000 -0.054 0.000 1.255 51 F CB -0.162 38.811 39.000 -0.045 0.000 0.997 51 F HN 0.751 nan 8.300 nan 0.000 0.479 52 Q N -0.018 119.619 119.800 -0.272 0.000 2.050 52 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 52 Q C 1.930 177.698 176.000 -0.388 0.000 0.980 52 Q CA 1.694 57.042 55.803 -0.759 0.000 0.840 52 Q CB -0.337 27.763 28.738 -1.064 0.000 0.898 52 Q HN 0.444 nan 8.270 nan 0.000 0.424 53 D N -0.131 120.150 120.400 -0.198 0.000 2.117 53 D HA -0.121 4.519 4.640 0.000 0.000 0.197 53 D C 1.885 178.146 176.300 -0.066 0.000 0.987 53 D CA 1.558 55.511 54.000 -0.080 0.000 0.829 53 D CB -0.246 40.529 40.800 -0.042 0.000 0.961 53 D HN 0.214 nan 8.370 nan 0.000 0.460 54 T N 0.941 115.434 114.554 -0.101 0.000 2.737 54 T HA -0.086 4.264 4.350 0.000 0.000 0.265 54 T C 2.079 176.723 174.700 -0.094 0.000 1.038 54 T CA 1.509 63.561 62.100 -0.079 0.000 1.144 54 T CB -0.309 68.516 68.868 -0.072 0.000 0.866 54 T HN 0.190 nan 8.240 nan 0.000 0.434 55 A N 1.384 124.075 122.820 -0.215 0.000 1.972 55 A HA 0.148 4.468 4.320 0.000 0.000 0.219 55 A C 2.591 180.204 177.584 0.048 0.000 1.169 55 A CA 1.804 53.777 52.037 -0.107 0.000 0.635 55 A CB -0.975 17.871 19.000 -0.256 0.000 0.810 55 A HN 0.513 nan 8.150 nan 0.000 0.446 56 A N -0.706 122.148 122.820 0.057 0.000 1.929 56 A HA 0.081 4.402 4.320 0.000 0.000 0.216 56 A C 2.197 179.793 177.584 0.020 0.000 1.176 56 A CA 1.568 53.638 52.037 0.056 0.000 0.628 56 A CB -0.737 18.342 19.000 0.131 0.000 0.816 56 A HN 0.346 nan 8.150 nan 0.000 0.444 57 V N 0.243 120.170 119.914 0.021 0.000 2.307 57 V HA -0.191 3.929 4.120 0.000 0.000 0.245 57 V C 2.514 178.628 176.094 0.035 0.000 1.045 57 V CA 1.459 63.772 62.300 0.022 0.000 1.024 57 V CB -0.633 31.201 31.823 0.018 0.000 0.651 57 V HN 0.472 nan 8.190 nan 0.000 0.449 58 L N 0.246 121.498 121.223 0.049 0.000 2.046 58 L HA -0.136 4.205 4.340 0.000 0.000 0.208 58 L C 2.710 179.643 176.870 0.106 0.000 1.077 58 L CA 2.437 57.322 54.840 0.075 0.000 0.747 58 L CB -1.719 40.392 42.059 0.088 0.000 0.896 58 L HN 0.403 nan 8.230 nan 0.000 0.432 59 A N -0.534 122.361 122.820 0.125 0.000 2.019 59 A HA -0.221 4.099 4.320 0.000 0.000 0.219 59 A C 2.229 179.844 177.584 0.052 0.000 1.164 59 A CA 1.662 53.778 52.037 0.131 0.000 0.644 59 A CB -0.346 18.608 19.000 -0.076 0.000 0.805 59 A HN 0.397 nan 8.150 nan 0.000 0.449 60 E N 0.034 120.249 120.200 0.025 0.000 2.216 60 E HA -0.076 4.275 4.350 0.000 0.000 0.192 60 E C 1.495 178.110 176.600 0.026 0.000 0.988 60 E CA 1.137 57.545 56.400 0.013 0.000 0.834 60 E CB -0.004 29.700 29.700 0.006 0.000 0.772 60 E HN 0.517 nan 8.360 nan 0.000 0.479 61 E N -0.406 119.818 120.200 0.039 0.000 2.476 61 E HA 0.153 4.503 4.350 0.000 0.000 0.199 61 E C 0.493 177.120 176.600 0.045 0.000 1.021 61 E CA 0.097 56.521 56.400 0.040 0.000 0.907 61 E CB 0.432 30.157 29.700 0.041 0.000 0.974 61 E HN 0.392 nan 8.360 nan 0.000 0.489 62 M N -1.006 118.628 119.600 0.056 0.000 2.501 62 M HA 0.659 5.139 4.480 0.000 0.000 0.293 62 M C -1.413 174.923 176.300 0.060 0.000 1.192 62 M CA -0.878 54.454 55.300 0.054 0.000 0.886 62 M CB 2.509 35.143 32.600 0.056 0.000 1.710 62 M HN -0.188 nan 8.290 nan 0.000 0.457 63 A N 3.347 126.191 122.820 0.041 0.000 2.350 63 A HA 0.580 4.900 4.320 0.000 0.000 0.293 63 A C -0.678 176.929 177.584 0.039 0.000 1.231 63 A CA -0.511 51.546 52.037 0.033 0.000 0.883 63 A CB -0.137 18.862 19.000 -0.001 0.000 1.133 63 A HN 0.677 nan 8.150 nan 0.000 0.533 64 V N 3.888 123.840 119.914 0.064 0.000 2.370 64 V HA 0.229 4.350 4.120 0.000 0.000 0.283 64 V C 1.028 177.139 176.094 0.028 0.000 1.023 64 V CA 0.080 62.403 62.300 0.039 0.000 0.857 64 V CB 1.159 33.012 31.823 0.050 0.000 0.985 64 V HN 1.115 nan 8.190 nan 0.000 0.443 65 E N 3.892 124.098 120.200 0.010 0.000 2.364 65 E HA 0.193 4.543 4.350 0.000 0.000 0.196 65 E C 0.546 177.138 176.600 -0.012 0.000 0.990 65 E CA -0.089 56.321 56.400 0.017 0.000 0.886 65 E CB 0.928 30.662 29.700 0.057 0.000 0.866 65 E HN 0.546 nan 8.360 nan 0.000 0.493 66 K N 0.562 120.927 120.400 -0.058 0.000 2.546 66 K HA 0.405 4.726 4.320 0.000 0.000 0.264 66 K C -1.972 174.524 176.600 -0.173 0.000 0.937 66 K CA -0.761 55.472 56.287 -0.091 0.000 0.833 66 K CB 2.639 35.100 32.500 -0.064 0.000 1.378 66 K HN -0.017 nan 8.250 nan 0.000 0.432 67 V N 4.567 124.356 119.914 -0.209 0.000 2.604 67 V HA 0.553 4.673 4.120 0.000 0.000 0.305 67 V C -0.494 175.495 176.094 -0.176 0.000 1.043 67 V CA -0.776 61.358 62.300 -0.276 0.000 0.888 67 V CB 1.641 33.186 31.823 -0.463 0.000 0.995 67 V HN 0.651 nan 8.190 nan 0.000 0.429 68 I N 3.447 123.965 120.570 -0.088 0.000 2.465 68 I HA 0.856 5.026 4.170 0.000 0.000 0.291 68 I C 0.118 176.316 176.117 0.135 0.000 1.014 68 I CA -0.417 60.877 61.300 -0.010 0.000 1.093 68 I CB 1.951 39.979 38.000 0.047 0.000 1.267 68 I HN 0.764 nan 8.210 nan 0.000 0.431 69 A N 4.238 127.043 122.820 -0.025 0.000 2.530 69 A HA 0.941 5.261 4.320 0.000 0.000 0.288 69 A C -1.027 176.526 177.584 -0.052 0.000 1.172 69 A CA -0.731 51.256 52.037 -0.083 0.000 0.733 69 A CB 1.570 20.495 19.000 -0.125 0.000 1.320 69 A HN 0.737 nan 8.150 nan 0.000 0.419 70 A N -0.109 122.590 122.820 -0.201 0.000 2.301 70 A HA 0.594 4.914 4.320 0.000 0.000 0.298 70 A C 1.225 178.853 177.584 0.073 0.000 1.185 70 A CA 0.233 52.249 52.037 -0.034 0.000 0.830 70 A CB 0.231 19.193 19.000 -0.063 0.000 1.112 70 A HN 2.182 nan 8.150 nan 0.000 0.508 71 A N 2.201 125.090 122.820 0.115 0.000 1.986 71 A HA -0.172 4.148 4.320 0.000 0.000 0.220 71 A C 1.547 179.025 177.584 -0.176 0.000 1.171 71 A CA 2.193 54.237 52.037 0.011 0.000 0.640 71 A CB -0.499 18.490 19.000 -0.018 0.000 0.811 71 A HN 0.869 nan 8.150 nan 0.000 0.451 72 E N -0.493 119.510 120.200 -0.329 0.000 2.396 72 E HA -0.103 4.247 4.350 0.000 0.000 0.200 72 E C 1.583 177.856 176.600 -0.545 0.000 1.023 72 E CA 0.651 56.677 56.400 -0.624 0.000 0.857 72 E CB -0.379 28.501 29.700 -1.367 0.000 0.775 72 E HN 0.779 nan 8.360 nan 0.000 0.525 73 I N 0.531 120.922 120.570 -0.300 0.000 2.353 73 I HA -0.295 3.876 4.170 0.000 0.000 0.248 73 I C 1.558 177.621 176.117 -0.089 0.000 1.119 73 I CA 1.172 62.398 61.300 -0.123 0.000 1.417 73 I CB 0.116 38.101 38.000 -0.025 0.000 1.078 73 I HN 0.036 nan 8.210 nan 0.000 0.421 74 K N 0.817 121.145 120.400 -0.120 0.000 2.057 74 K HA -0.162 4.158 4.320 0.000 0.000 0.207 74 K C 2.110 178.649 176.600 -0.102 0.000 1.049 74 K CA 1.605 57.820 56.287 -0.119 0.000 0.931 74 K CB -0.247 32.125 32.500 -0.212 0.000 0.714 74 K HN 0.413 nan 8.250 nan 0.000 0.440 75 A N 0.781 123.523 122.820 -0.130 0.000 1.874 75 A HA -0.061 4.259 4.320 0.000 0.000 0.214 75 A C 2.071 179.612 177.584 -0.071 0.000 1.189 75 A CA 1.532 53.508 52.037 -0.102 0.000 0.615 75 A CB -0.230 18.697 19.000 -0.122 0.000 0.830 75 A HN 0.173 nan 8.150 nan 0.000 0.443 76 S N -0.522 115.130 115.700 -0.079 0.000 2.501 76 S HA 0.069 4.540 4.470 0.000 0.000 0.220 76 S C 0.833 175.439 174.600 0.010 0.000 0.997 76 S CA 0.292 58.486 58.200 -0.011 0.000 0.919 76 S CB 0.035 63.273 63.200 0.063 0.000 0.778 76 S HN 0.542 nan 8.310 nan 0.000 0.523 77 N N 1.086 119.781 118.700 -0.008 0.000 2.664 77 N HA 0.203 4.944 4.740 0.000 0.000 0.287 77 N C 0.494 176.006 175.510 0.002 0.000 1.869 77 N CA -0.017 53.030 53.050 -0.005 0.000 0.832 77 N CB 0.340 38.814 38.487 -0.022 0.000 1.293 77 N HN 0.226 nan 8.380 nan 0.000 0.498 78 Q N 0.134 119.937 119.800 0.005 0.000 2.118 78 Q HA -0.249 4.091 4.340 0.000 0.000 0.211 78 Q C 1.314 177.346 176.000 0.053 0.000 0.998 78 Q CA 1.900 57.715 55.803 0.019 0.000 0.872 78 Q CB 0.113 28.857 28.738 0.011 0.000 0.925 78 Q HN 0.568 nan 8.270 nan 0.000 0.414 79 E N 0.487 120.719 120.200 0.054 0.000 2.038 79 E HA -0.218 4.132 4.350 0.000 0.000 0.195 79 E C 1.742 178.427 176.600 0.142 0.000 1.000 79 E CA 1.218 57.669 56.400 0.086 0.000 0.803 79 E CB 0.076 29.814 29.700 0.064 0.000 0.750 79 E HN 0.350 nan 8.360 nan 0.000 0.448 80 N N 0.219 118.984 118.700 0.107 0.000 2.188 80 N HA -0.121 4.619 4.740 0.000 0.000 0.184 80 N C 1.701 177.361 175.510 0.249 0.000 1.018 80 N CA 1.069 54.219 53.050 0.168 0.000 0.858 80 N CB -0.263 38.217 38.487 -0.012 0.000 0.989 80 N HN 0.212 nan 8.380 nan 0.000 0.426 81 A N 1.759 124.672 122.820 0.155 0.000 1.902 81 A HA -0.150 4.170 4.320 0.000 0.000 0.217 81 A C 2.162 179.878 177.584 0.219 0.000 1.181 81 A CA 1.394 53.540 52.037 0.182 0.000 0.623 81 A CB -0.309 18.751 19.000 0.100 0.000 0.818 81 A HN 0.255 nan 8.150 nan 0.000 0.443 82 K N -1.670 118.840 120.400 0.184 0.000 2.103 82 K HA -0.024 4.296 4.320 0.000 0.000 0.204 82 K C 1.744 178.459 176.600 0.190 0.000 1.052 82 K CA 1.268 57.649 56.287 0.157 0.000 0.945 82 K CB -0.306 32.263 32.500 0.115 0.000 0.722 82 K HN 0.496 nan 8.250 nan 0.000 0.443 83 F N 2.015 122.035 119.950 0.117 0.000 2.126 83 F HA -0.208 4.320 4.527 0.000 0.000 0.299 83 F C 1.764 177.643 175.800 0.131 0.000 1.096 83 F CA 1.340 59.408 58.000 0.113 0.000 1.255 83 F CB -0.103 38.987 39.000 0.149 0.000 0.997 83 F HN -0.099 nan 8.300 nan 0.000 0.479 84 L N -0.015 121.461 121.223 0.422 0.000 2.017 84 L HA -0.203 4.137 4.340 0.000 0.000 0.208 84 L C 2.599 179.616 176.870 0.244 0.000 1.073 84 L CA 1.352 56.436 54.840 0.406 0.000 0.745 84 L CB -0.741 41.609 42.059 0.486 0.000 0.894 84 L HN 0.127 nan 8.230 nan 0.000 0.432 85 E N 0.284 120.601 120.200 0.194 0.000 2.058 85 E HA -0.228 4.123 4.350 0.000 0.000 0.194 85 E C 1.839 178.464 176.600 0.041 0.000 0.997 85 E CA 1.553 58.038 56.400 0.142 0.000 0.801 85 E CB -0.466 29.311 29.700 0.129 0.000 0.746 85 E HN 0.637 nan 8.360 nan 0.000 0.450 86 N N 0.400 119.070 118.700 -0.051 0.000 2.106 86 N HA -0.146 4.594 4.740 0.000 0.000 0.188 86 N C 1.959 177.314 175.510 -0.259 0.000 1.029 86 N CA 0.584 53.546 53.050 -0.147 0.000 0.848 86 N CB -0.130 38.241 38.487 -0.193 0.000 1.007 86 N HN -0.022 nan 8.380 nan 0.000 0.423 87 L N 0.326 121.275 121.223 -0.456 0.000 2.017 87 L HA -0.056 4.285 4.340 0.000 0.000 0.208 87 L C 0.333 176.836 176.870 -0.612 0.000 1.073 87 L CA 1.731 56.170 54.840 -0.668 0.000 0.745 87 L CB -0.333 41.142 42.059 -0.974 0.000 0.894 87 L HN 0.096 nan 8.230 nan 0.000 0.432 88 F N -0.524 119.382 119.950 -0.074 0.000 2.975 88 F HA 0.198 4.725 4.527 0.001 0.000 0.311 88 F C 1.927 177.715 175.800 -0.020 0.000 1.239 88 F CA 0.181 58.162 58.000 -0.031 0.000 1.282 88 F CB -0.559 38.440 39.000 -0.003 0.000 1.071 88 F HN 0.086 nan 8.300 nan 0.000 0.516 89 S N -0.940 114.791 115.700 0.052 0.000 2.400 89 S HA -0.219 4.251 4.470 0.000 0.000 0.232 89 S C 1.580 176.213 174.600 0.055 0.000 1.025 89 S CA 1.359 59.585 58.200 0.043 0.000 0.993 89 S CB -0.235 62.961 63.200 -0.007 0.000 0.808 89 S HN 0.575 nan 8.310 nan 0.000 0.478 90 E N 0.623 120.858 120.200 0.057 0.000 2.299 90 E HA 0.079 4.429 4.350 0.000 0.000 0.193 90 E C 0.336 176.976 176.600 0.068 0.000 0.998 90 E CA 0.250 56.681 56.400 0.051 0.000 0.851 90 E CB 0.079 29.801 29.700 0.037 0.000 0.795 90 E HN 0.561 nan 8.360 nan 0.000 0.492 91 Q N 0.738 120.603 119.800 0.108 0.000 2.199 91 Q HA 0.170 4.510 4.340 0.000 0.000 0.232 91 Q C -0.394 175.638 176.000 0.053 0.000 0.969 91 Q CA -0.147 55.705 55.803 0.082 0.000 0.925 91 Q CB 0.823 29.620 28.738 0.099 0.000 1.198 91 Q HN 0.009 nan 8.270 nan 0.000 0.494 92 E N 1.090 121.300 120.200 0.017 0.000 2.289 92 E HA 0.277 4.627 4.350 0.000 0.000 0.278 92 E C -0.990 175.592 176.600 -0.030 0.000 1.032 92 E CA -0.138 56.264 56.400 0.005 0.000 0.854 92 E CB 0.476 30.174 29.700 -0.003 0.000 1.046 92 E HN 0.458 nan 8.360 nan 0.000 0.409 93 I N 4.197 124.753 120.570 -0.024 0.000 2.389 93 I HA 0.260 4.431 4.170 0.000 0.000 0.288 93 I C -0.178 175.846 176.117 -0.154 0.000 0.999 93 I CA -0.606 60.626 61.300 -0.114 0.000 1.129 93 I CB 1.707 39.658 38.000 -0.080 0.000 1.288 93 I HN 0.579 nan 8.210 nan 0.000 0.444 94 E N 5.978 126.037 120.200 -0.235 0.000 2.199 94 E HA 0.432 4.782 4.350 0.000 0.000 0.269 94 E C -1.816 174.609 176.600 -0.291 0.000 0.899 94 E CA -0.613 55.695 56.400 -0.153 0.000 0.772 94 E CB 1.512 31.178 29.700 -0.056 0.000 1.155 94 E HN 0.405 nan 8.360 nan 0.000 0.408 95 Y N 3.637 123.962 120.300 0.042 0.000 2.335 95 Y HA 0.431 4.981 4.550 -0.000 0.000 0.338 95 Y C -0.125 175.803 175.900 0.047 0.000 0.977 95 Y CA -0.573 57.552 58.100 0.041 0.000 1.114 95 Y CB 1.189 39.656 38.460 0.011 0.000 1.182 95 Y HN 0.357 nan 8.280 nan 0.000 0.463 96 L N 1.744 123.085 121.223 0.198 0.000 2.283 96 L HA 0.610 4.950 4.340 0.000 0.000 0.259 96 L C -0.002 176.961 176.870 0.154 0.000 1.027 96 L CA -1.327 53.606 54.840 0.155 0.000 0.828 96 L CB 2.126 44.277 42.059 0.153 0.000 1.380 96 L HN 0.633 nan 8.230 nan 0.000 0.425 97 S N -2.010 113.762 115.700 0.119 0.000 2.584 97 S HA -0.002 4.468 4.470 0.000 0.000 0.270 97 S C 0.881 175.594 174.600 0.187 0.000 1.346 97 S CA -0.076 58.191 58.200 0.111 0.000 1.018 97 S CB 0.664 63.913 63.200 0.081 0.000 0.899 97 S HN 0.738 nan 8.310 nan 0.000 0.542 98 H N 1.068 120.195 119.070 0.094 0.000 2.457 98 H HA -0.057 4.499 4.556 0.000 0.000 0.297 98 H C 1.745 177.205 175.328 0.221 0.000 1.092 98 H CA 2.267 58.428 56.048 0.188 0.000 1.309 98 H CB -0.036 29.888 29.762 0.270 0.000 1.382 98 H HN 0.698 nan 8.280 nan 0.000 0.535 99 E N 0.694 120.957 120.200 0.106 0.000 2.051 99 E HA -0.148 4.202 4.350 0.000 0.000 0.192 99 E C 2.181 178.787 176.600 0.010 0.000 0.991 99 E CA 1.306 57.720 56.400 0.023 0.000 0.799 99 E CB -0.158 29.573 29.700 0.051 0.000 0.748 99 E HN 0.710 nan 8.360 nan 0.000 0.449 100 E N -0.156 120.076 120.200 0.053 0.000 2.150 100 E HA -0.139 4.211 4.350 0.000 0.000 0.193 100 E C 1.898 178.518 176.600 0.034 0.000 0.985 100 E CA 0.447 56.869 56.400 0.037 0.000 0.814 100 E CB -0.243 29.488 29.700 0.053 0.000 0.752 100 E HN 0.139 nan 8.360 nan 0.000 0.466 101 F N 2.197 122.117 119.950 -0.050 0.000 2.095 101 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 101 F C 1.953 177.698 175.800 -0.092 0.000 1.104 101 F CA 1.662 59.634 58.000 -0.047 0.000 1.232 101 F CB 0.077 39.081 39.000 0.007 0.000 0.987 101 F HN -0.214 nan 8.300 nan 0.000 0.475 102 K N -0.230 120.123 120.400 -0.079 0.000 2.097 102 K HA -0.162 4.159 4.320 0.000 0.000 0.206 102 K C 1.871 178.373 176.600 -0.164 0.000 1.049 102 K CA 1.417 57.612 56.287 -0.153 0.000 0.933 102 K CB -0.426 31.986 32.500 -0.146 0.000 0.717 102 K HN 0.191 nan 8.250 nan 0.000 0.442 103 L N 0.588 121.737 121.223 -0.124 0.000 2.083 103 L HA -0.166 4.174 4.340 0.000 0.000 0.209 103 L C 1.992 178.781 176.870 -0.136 0.000 1.083 103 L CA 1.314 56.093 54.840 -0.102 0.000 0.752 103 L CB -0.583 41.436 42.059 -0.067 0.000 0.899 103 L HN 0.184 nan 8.230 nan 0.000 0.433 104 L N -0.318 120.791 121.223 -0.191 0.000 2.131 104 L HA -0.168 4.172 4.340 0.000 0.000 0.210 104 L C 2.617 179.337 176.870 -0.250 0.000 1.092 104 L CA 2.227 56.935 54.840 -0.221 0.000 0.759 104 L CB -1.409 40.483 42.059 -0.278 0.000 0.903 104 L HN 0.574 nan 8.230 nan 0.000 0.435 105 T N -4.279 110.091 114.554 -0.307 0.000 3.025 105 T HA -0.189 4.161 4.350 0.000 0.000 0.270 105 T C 1.793 176.410 174.700 -0.139 0.000 1.126 105 T CA 0.934 62.888 62.100 -0.244 0.000 1.105 105 T CB -0.301 68.431 68.868 -0.226 0.000 0.884 105 T HN 0.297 nan 8.240 nan 0.000 0.522 106 K N 1.037 121.366 120.400 -0.119 0.000 2.211 106 K HA -0.036 4.284 4.320 0.000 0.000 0.203 106 K C 1.360 177.917 176.600 -0.071 0.000 1.050 106 K CA 1.312 57.551 56.287 -0.080 0.000 0.945 106 K CB 0.020 32.478 32.500 -0.069 0.000 0.732 106 K HN 0.395 nan 8.250 nan 0.000 0.451 107 D N 0.456 120.805 120.400 -0.085 0.000 2.339 107 D HA 0.060 4.701 4.640 0.000 0.000 0.217 107 D C 0.140 176.399 176.300 -0.067 0.000 1.050 107 D CA 0.150 54.108 54.000 -0.071 0.000 0.856 107 D CB 0.202 40.957 40.800 -0.076 0.000 0.922 107 D HN 0.128 nan 8.370 nan 0.000 0.518 108 A N 1.047 123.823 122.820 -0.074 0.000 2.407 108 A HA 0.114 4.434 4.320 0.000 0.000 0.248 108 A C 1.376 178.938 177.584 -0.037 0.000 1.082 108 A CA -0.198 51.803 52.037 -0.060 0.000 0.785 108 A CB 0.794 19.754 19.000 -0.066 0.000 1.020 108 A HN -0.186 nan 8.150 nan 0.000 0.489 109 K N 0.266 120.651 120.400 -0.025 0.000 2.305 109 K HA 0.272 4.592 4.320 0.000 0.000 0.199 109 K C 0.515 177.111 176.600 -0.007 0.000 1.047 109 K CA 1.305 57.584 56.287 -0.013 0.000 0.976 109 K CB -0.275 32.222 32.500 -0.004 0.000 0.765 109 K HN 0.922 nan 8.250 nan 0.000 0.474 110 A N -0.143 122.674 122.820 -0.005 0.000 2.597 110 A HA 0.527 4.848 4.320 0.000 0.000 0.292 110 A C -1.535 176.054 177.584 0.009 0.000 1.057 110 A CA -0.689 51.349 52.037 0.003 0.000 0.674 110 A CB 1.428 20.436 19.000 0.014 0.000 1.278 110 A HN -0.146 nan 8.150 nan 0.000 0.416 111 V N 1.719 121.642 119.914 0.016 0.000 2.444 111 V HA 0.437 4.557 4.120 0.000 0.000 0.294 111 V C -0.597 175.522 176.094 0.043 0.000 1.022 111 V CA -0.147 62.173 62.300 0.034 0.000 0.850 111 V CB 1.364 33.205 31.823 0.030 0.000 0.992 111 V HN 0.658 nan 8.190 nan 0.000 0.426 112 I N 5.189 125.797 120.570 0.063 0.000 2.304 112 I HA 0.458 4.629 4.170 0.000 0.000 0.291 112 I C 0.497 176.664 176.117 0.082 0.000 1.018 112 I CA -0.218 61.121 61.300 0.065 0.000 1.260 112 I CB 0.856 38.896 38.000 0.067 0.000 1.390 112 I HN 0.481 nan 8.210 nan 0.000 0.475 113 R N 5.248 125.790 120.500 0.070 0.000 2.254 113 R HA 0.392 4.733 4.340 0.000 0.000 0.318 113 R C -0.036 176.317 176.300 0.088 0.000 1.031 113 R CA -0.245 55.901 56.100 0.078 0.000 0.905 113 R CB 1.077 31.411 30.300 0.057 0.000 1.050 113 R HN 0.796 nan 8.270 nan 0.000 0.456 114 T N -0.039 114.582 114.554 0.113 0.000 2.922 114 T HA 0.384 4.735 4.350 0.000 0.000 0.281 114 T C 1.032 175.813 174.700 0.135 0.000 1.005 114 T CA -0.563 61.608 62.100 0.118 0.000 0.982 114 T CB 1.698 70.656 68.868 0.148 0.000 1.158 114 T HN 0.538 nan 8.240 nan 0.000 0.566 115 G N -0.628 108.256 108.800 0.139 0.000 3.233 115 G HA2 0.189 4.150 3.960 0.000 0.000 0.227 115 G HA3 0.189 4.150 3.960 0.000 0.000 0.227 115 G C 0.285 175.352 174.900 0.279 0.000 1.175 115 G CA -0.296 44.916 45.100 0.188 0.000 0.781 115 G HN 0.802 nan 8.290 nan 0.000 0.542 116 E N 0.291 120.627 120.200 0.227 0.000 2.493 116 E HA 0.123 4.474 4.350 0.000 0.000 0.255 116 E C -0.569 176.198 176.600 0.279 0.000 0.999 116 E CA -0.174 56.356 56.400 0.218 0.000 0.934 116 E CB 0.053 29.849 29.700 0.160 0.000 0.940 116 E HN 0.087 nan 8.360 nan 0.000 0.473 117 F N 3.563 123.500 119.950 -0.021 0.000 2.942 117 F HA 0.216 4.743 4.527 0.001 0.000 0.324 117 F C -0.068 175.698 175.800 -0.056 0.000 1.265 117 F CA -0.177 57.800 58.000 -0.037 0.000 1.255 117 F CB 0.336 39.321 39.000 -0.026 0.000 1.048 117 F HN 0.334 nan 8.300 nan 0.000 0.512 118 T N -2.245 112.319 114.554 0.016 0.000 2.900 118 T HA 0.579 4.929 4.350 0.000 0.000 0.295 118 T C -3.023 171.594 174.700 -0.138 0.000 1.044 118 T CA -2.843 59.232 62.100 -0.041 0.000 0.995 118 T CB 2.253 71.107 68.868 -0.024 0.000 1.072 118 T HN -0.251 nan 8.240 nan 0.000 0.473 119 P HA 0.116 nan 4.420 nan 0.000 0.264 119 P C -0.381 176.807 177.300 -0.187 0.000 1.183 119 P CA 0.319 63.261 63.100 -0.264 0.000 0.763 119 P CB -0.339 31.303 31.700 -0.097 0.000 0.807 120 Y N -0.273 119.847 120.300 -0.300 0.000 3.875 120 Y HA -0.262 4.288 4.550 0.001 0.000 0.216 120 Y C 0.998 176.674 175.900 -0.372 0.000 1.148 120 Y CA 0.487 58.371 58.100 -0.360 0.000 1.629 120 Y CB -2.495 35.759 38.460 -0.343 0.000 1.506 120 Y HN 0.414 nan 8.280 nan 0.000 0.629 121 A N 0.990 123.619 122.820 -0.318 0.000 3.063 121 A HA 0.524 4.845 4.320 0.000 0.000 0.263 121 A C 0.106 177.349 177.584 -0.569 0.000 1.736 121 A CA 0.014 51.670 52.037 -0.635 0.000 1.408 121 A CB -0.598 18.069 19.000 -0.555 0.000 1.108 121 A HN 0.532 nan 8.150 nan 0.000 0.621 122 N N -0.516 117.972 118.700 -0.354 0.000 2.329 122 N HA 0.721 5.461 4.740 0.000 0.000 0.282 122 N C -0.936 174.642 175.510 0.113 0.000 1.198 122 N CA -0.386 52.682 53.050 0.030 0.000 0.790 122 N CB 2.153 40.686 38.487 0.077 0.000 1.579 122 N HN 0.635 nan 8.380 nan 0.000 0.475 123 C N -0.982 118.594 119.300 0.460 0.000 3.285 123 C HA 0.670 5.130 4.460 0.000 0.000 0.325 123 C C -1.449 173.794 174.990 0.422 0.000 1.304 123 C CA -0.990 58.301 59.018 0.454 0.000 1.319 123 C CB -0.003 27.947 27.740 0.351 0.000 1.640 123 C HN 0.758 nan 8.230 nan 0.000 0.477 124 I N 2.127 122.874 120.570 0.295 0.000 2.378 124 I HA 0.455 4.626 4.170 0.000 0.000 0.291 124 I C -0.541 175.562 176.117 -0.023 0.000 0.992 124 I CA -0.518 60.829 61.300 0.078 0.000 1.154 124 I CB 1.519 39.492 38.000 -0.045 0.000 1.315 124 I HN 0.557 nan 8.210 nan 0.000 0.448 125 L N 6.635 127.829 121.223 -0.047 0.000 2.272 125 L HA 0.418 4.758 4.340 0.000 0.000 0.289 125 L C -0.127 176.698 176.870 -0.075 0.000 1.032 125 L CA -0.395 54.378 54.840 -0.112 0.000 0.810 125 L CB 1.309 43.320 42.059 -0.079 0.000 1.205 125 L HN 0.588 nan 8.230 nan 0.000 0.422 126 Q N 3.086 122.832 119.800 -0.089 0.000 2.340 126 Q HA 0.511 4.852 4.340 0.000 0.000 0.259 126 Q C -0.262 175.725 176.000 -0.023 0.000 0.964 126 Q CA -0.693 55.075 55.803 -0.057 0.000 0.900 126 Q CB 1.691 30.388 28.738 -0.069 0.000 1.228 126 Q HN 0.756 nan 8.270 nan 0.000 0.449 127 A N 3.343 126.165 122.820 0.004 0.000 2.565 127 A HA 0.412 4.732 4.320 0.000 0.000 0.237 127 A C 0.495 178.148 177.584 0.114 0.000 1.053 127 A CA 0.704 52.766 52.037 0.041 0.000 0.755 127 A CB 0.177 19.203 19.000 0.042 0.000 0.980 127 A HN 0.894 nan 8.150 nan 0.000 0.506 128 G N -0.434 108.408 108.800 0.071 0.000 2.702 128 G HA2 0.545 4.505 3.960 0.000 0.000 0.254 128 G HA3 0.545 4.505 3.960 0.000 0.000 0.254 128 G C -0.381 174.431 174.900 -0.146 0.000 1.380 128 G CA 0.140 45.263 45.100 0.038 0.000 1.042 128 G HN 1.499 nan 8.290 nan 0.000 0.557 129 V N -0.647 119.022 119.914 -0.408 0.000 2.864 129 V HA 0.460 4.580 4.120 0.000 0.000 0.314 129 V C 0.494 176.364 176.094 -0.372 0.000 1.073 129 V CA -0.819 61.171 62.300 -0.518 0.000 0.956 129 V CB 1.873 33.132 31.823 -0.941 0.000 1.023 129 V HN 0.608 nan 8.190 nan 0.000 0.435 130 L N 5.435 126.490 121.223 -0.280 0.000 2.599 130 L HA 0.298 4.639 4.340 0.000 0.000 0.230 130 L C 0.068 176.970 176.870 0.054 0.000 1.141 130 L CA 0.489 55.296 54.840 -0.056 0.000 0.877 130 L CB -0.676 41.435 42.059 0.087 0.000 1.009 130 L HN 0.751 nan 8.230 nan 0.000 0.447 131 F N 0.000 119.909 119.950 -0.068 0.000 2.286 131 F HA 0.000 4.527 4.527 0.001 0.000 0.279 131 F CA 0.000 57.969 58.000 -0.052 0.000 1.383 131 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 131 F HN 0.000 nan 8.300 nan 0.000 0.574