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 2ozh_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXPHVHVSTD NSLLDIGLIH RTLSQDTDWA KDIPLALVQR AIDHSLCFGG DATA SEQUENCE FVDGRQVAFA RVISDYATFA YLGDVFVLPE HRGRGYSKAL XDAVXAHPDL DATA SEQUENCE QGLRRFSLAT SDAHGLYARY GFTPPLFPQS LXERYVPGLY ST 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.864 174.900 -0.060 0.000 0.946 0 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 3 H N 0.300 119.442 119.070 0.121 0.000 2.746 3 H HA 0.582 5.138 4.556 -0.000 0.000 0.269 3 H C -0.316 174.945 175.328 -0.112 0.000 1.248 3 H CA -0.652 55.389 56.048 -0.011 0.000 1.258 3 H CB 1.381 31.138 29.762 -0.009 0.000 1.441 3 H HN 0.242 nan 8.280 nan 0.000 0.508 4 V N 4.557 124.412 119.914 -0.097 0.000 2.760 4 V HA 0.263 4.383 4.120 -0.000 0.000 0.309 4 V C -0.829 175.127 176.094 -0.230 0.000 1.077 4 V CA -0.676 61.456 62.300 -0.281 0.000 0.910 4 V CB 2.127 33.673 31.823 -0.462 0.000 1.008 4 V HN 0.755 nan 8.190 nan 0.000 0.424 5 H N 4.670 123.757 119.070 0.029 0.000 2.489 5 H HA 0.546 5.102 4.556 -0.000 0.000 0.322 5 H C -0.632 174.792 175.328 0.159 0.000 1.091 5 H CA -0.238 55.868 56.048 0.097 0.000 1.291 5 H CB 1.892 31.722 29.762 0.114 0.000 1.436 5 H HN 0.448 nan 8.280 nan 0.000 0.480 6 V N 2.738 122.805 119.914 0.254 0.000 2.417 6 V HA 0.262 4.382 4.120 -0.000 0.000 0.291 6 V C 0.292 176.529 176.094 0.238 0.000 1.024 6 V CA -0.447 61.995 62.300 0.238 0.000 0.861 6 V CB 1.680 33.616 31.823 0.189 0.000 0.985 6 V HN 0.737 nan 8.190 nan 0.000 0.436 7 S N 2.380 118.242 115.700 0.271 0.000 2.570 7 S HA 0.574 5.044 4.470 -0.000 0.000 0.286 7 S C 0.565 175.197 174.600 0.055 0.000 1.099 7 S CA 0.141 58.433 58.200 0.154 0.000 0.913 7 S CB 2.081 65.359 63.200 0.130 0.000 1.085 7 S HN 0.939 nan 8.310 nan 0.000 0.480 8 T N -0.455 114.058 114.554 -0.069 0.000 3.134 8 T HA 0.255 4.605 4.350 -0.000 0.000 0.260 8 T C -0.124 174.507 174.700 -0.115 0.000 1.027 8 T CA -0.327 61.638 62.100 -0.225 0.000 0.913 8 T CB -0.146 68.504 68.868 -0.364 0.000 1.046 8 T HN 0.456 nan 8.240 nan 0.000 0.553 9 D N 1.887 122.260 120.400 -0.045 0.000 2.365 9 D HA 0.209 4.849 4.640 -0.000 0.000 0.237 9 D C 0.635 176.935 176.300 -0.000 0.000 1.190 9 D CA -0.371 53.606 54.000 -0.038 0.000 0.867 9 D CB 0.590 41.358 40.800 -0.055 0.000 1.050 9 D HN -0.064 nan 8.370 nan 0.000 0.491 10 N N 1.467 120.168 118.700 0.001 0.000 2.364 10 N HA -0.178 4.562 4.740 -0.000 0.000 0.183 10 N C 1.742 177.274 175.510 0.036 0.000 1.022 10 N CA 0.939 54.014 53.050 0.041 0.000 0.883 10 N CB -0.111 38.391 38.487 0.025 0.000 0.965 10 N HN 0.506 nan 8.380 nan 0.000 0.438 11 S N 0.026 115.725 115.700 -0.001 0.000 2.442 11 S HA -0.034 4.436 4.470 -0.000 0.000 0.236 11 S C 1.830 176.420 174.600 -0.018 0.000 1.007 11 S CA 0.571 58.763 58.200 -0.013 0.000 0.965 11 S CB -0.442 62.738 63.200 -0.034 0.000 0.773 11 S HN 0.268 nan 8.310 nan 0.000 0.504 12 L N 0.524 121.729 121.223 -0.031 0.000 2.418 12 L HA 0.289 4.629 4.340 -0.000 0.000 0.218 12 L C 0.722 177.671 176.870 0.131 0.000 1.125 12 L CA 0.036 54.818 54.840 -0.097 0.000 0.835 12 L CB -0.369 41.473 42.059 -0.361 0.000 0.953 12 L HN 0.263 nan 8.230 nan 0.000 0.454 13 L N 0.481 121.836 121.223 0.221 0.000 2.483 13 L HA -0.023 4.317 4.340 -0.000 0.000 0.276 13 L C 0.357 177.325 176.870 0.164 0.000 1.213 13 L CA 0.030 55.031 54.840 0.268 0.000 0.843 13 L CB 0.165 42.326 42.059 0.170 0.000 1.107 13 L HN -0.024 nan 8.230 nan 0.000 0.487 14 D N 3.057 123.544 120.400 0.145 0.000 2.479 14 D HA 0.120 4.760 4.640 -0.000 0.000 0.218 14 D C 1.054 177.369 176.300 0.026 0.000 1.131 14 D CA -0.344 53.708 54.000 0.086 0.000 0.916 14 D CB 0.729 41.590 40.800 0.100 0.000 1.022 14 D HN 0.272 nan 8.370 nan 0.000 0.515 15 I N 2.515 123.097 120.570 0.020 0.000 2.286 15 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 15 I C 2.292 178.426 176.117 0.028 0.000 1.115 15 I CA 0.919 62.219 61.300 -0.000 0.000 1.392 15 I CB -1.280 36.722 38.000 0.002 0.000 1.065 15 I HN 0.423 nan 8.210 nan 0.000 0.418 16 G N 1.189 110.015 108.800 0.043 0.000 2.418 16 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 16 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 16 G C 1.782 176.700 174.900 0.031 0.000 1.158 16 G CA 0.664 45.804 45.100 0.068 0.000 0.771 16 G HN 0.342 nan 8.290 nan 0.000 0.545 17 L N 0.679 121.910 121.223 0.014 0.000 2.042 17 L HA 0.018 4.357 4.340 -0.000 0.000 0.210 17 L C 2.666 179.513 176.870 -0.039 0.000 1.076 17 L CA 1.488 56.322 54.840 -0.010 0.000 0.749 17 L CB -0.346 41.731 42.059 0.030 0.000 0.893 17 L HN 0.274 nan 8.230 nan 0.000 0.432 18 I N -1.086 119.474 120.570 -0.017 0.000 2.179 18 I HA -0.339 3.831 4.170 -0.000 0.000 0.242 18 I C 2.582 178.688 176.117 -0.019 0.000 1.088 18 I CA 1.679 62.959 61.300 -0.033 0.000 1.357 18 I CB -0.684 37.169 38.000 -0.246 0.000 1.051 18 I HN 0.478 nan 8.210 nan 0.000 0.409 19 H N 1.773 120.787 119.070 -0.094 0.000 2.290 19 H HA -0.191 4.365 4.556 -0.000 0.000 0.298 19 H C 2.535 177.795 175.328 -0.114 0.000 1.087 19 H CA 1.762 57.757 56.048 -0.089 0.000 1.291 19 H CB 0.145 29.865 29.762 -0.070 0.000 1.369 19 H HN 0.208 nan 8.280 nan 0.000 0.492 20 R N -0.303 120.025 120.500 -0.287 0.000 2.081 20 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 20 R C 2.613 178.731 176.300 -0.303 0.000 1.131 20 R CA 1.933 57.820 56.100 -0.355 0.000 0.960 20 R CB -0.325 29.837 30.300 -0.231 0.000 0.856 20 R HN 0.331 nan 8.270 nan 0.000 0.436 21 T N 1.487 115.853 114.554 -0.313 0.000 2.674 21 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 21 T C 1.871 176.325 174.700 -0.410 0.000 1.039 21 T CA 1.137 62.967 62.100 -0.451 0.000 1.150 21 T CB -0.169 68.192 68.868 -0.845 0.000 0.864 21 T HN 0.108 nan 8.240 nan 0.000 0.427 22 L N 1.398 122.441 121.223 -0.300 0.000 2.046 22 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 22 L C 2.941 179.656 176.870 -0.259 0.000 1.077 22 L CA 1.599 56.293 54.840 -0.244 0.000 0.747 22 L CB -0.733 41.314 42.059 -0.020 0.000 0.896 22 L HN 0.396 nan 8.230 nan 0.000 0.432 23 S N -1.130 114.449 115.700 -0.202 0.000 2.428 23 S HA -0.153 4.317 4.470 -0.000 0.000 0.230 23 S C 1.758 176.248 174.600 -0.183 0.000 1.014 23 S CA 0.679 58.777 58.200 -0.169 0.000 0.957 23 S CB -0.071 63.021 63.200 -0.180 0.000 0.784 23 S HN 0.508 nan 8.310 nan 0.000 0.499 24 Q N -0.056 119.611 119.800 -0.221 0.000 2.423 24 Q HA 0.215 4.555 4.340 -0.000 0.000 0.231 24 Q C 0.438 176.326 176.000 -0.186 0.000 0.894 24 Q CA 0.527 56.221 55.803 -0.182 0.000 0.938 24 Q CB 0.427 29.060 28.738 -0.176 0.000 1.079 24 Q HN 0.477 nan 8.270 nan 0.000 0.552 25 D N 0.959 121.213 120.400 -0.242 0.000 2.501 25 D HA 0.056 4.696 4.640 -0.000 0.000 0.224 25 D C -0.034 176.091 176.300 -0.293 0.000 1.202 25 D CA 0.394 54.257 54.000 -0.228 0.000 0.829 25 D CB 1.025 41.691 40.800 -0.225 0.000 1.023 25 D HN 0.175 nan 8.370 nan 0.000 0.499 26 T N -1.554 112.752 114.554 -0.414 0.000 2.906 26 T HA 0.284 4.633 4.350 -0.000 0.000 0.295 26 T C 0.655 175.102 174.700 -0.421 0.000 1.061 26 T CA -0.756 60.949 62.100 -0.658 0.000 1.000 26 T CB 2.654 70.559 68.868 -1.606 0.000 1.103 26 T HN -0.244 nan 8.240 nan 0.000 0.486 27 D N 0.605 120.866 120.400 -0.231 0.000 2.213 27 D HA -0.053 4.586 4.640 -0.000 0.000 0.205 27 D C 1.615 177.938 176.300 0.039 0.000 0.961 27 D CA 0.750 54.728 54.000 -0.037 0.000 0.853 27 D CB -0.630 40.219 40.800 0.081 0.000 0.967 27 D HN 0.809 nan 8.370 nan 0.000 0.496 28 W N 1.365 122.740 121.300 0.125 0.000 2.519 28 W HA 0.424 5.083 4.660 -0.000 0.000 0.266 28 W C 1.260 177.910 176.519 0.219 0.000 1.253 28 W CA 0.780 58.225 57.345 0.167 0.000 1.274 28 W CB -0.119 29.449 29.460 0.179 0.000 1.114 28 W HN 0.082 nan 8.180 nan 0.000 0.596 29 A N 0.560 123.267 122.820 -0.188 0.000 2.610 29 A HA 0.245 4.565 4.320 -0.000 0.000 0.291 29 A C 0.508 178.124 177.584 0.054 0.000 1.116 29 A CA -0.643 51.442 52.037 0.080 0.000 0.963 29 A CB -0.568 18.427 19.000 -0.009 0.000 1.220 29 A HN 0.149 nan 8.150 nan 0.000 0.530 30 K N 1.412 121.820 120.400 0.013 0.000 2.504 30 K HA -0.012 4.308 4.320 -0.000 0.000 0.278 30 K C -0.485 176.190 176.600 0.126 0.000 1.025 30 K CA 0.858 57.151 56.287 0.010 0.000 1.093 30 K CB 0.042 32.542 32.500 -0.001 0.000 0.873 30 K HN 0.357 nan 8.250 nan 0.000 0.483 31 D N 1.661 122.086 120.400 0.040 0.000 3.079 31 D HA -0.258 4.382 4.640 -0.000 0.000 0.214 31 D C 0.135 176.444 176.300 0.016 0.000 1.145 31 D CA 0.902 54.935 54.000 0.056 0.000 0.958 31 D CB -1.298 39.562 40.800 0.100 0.000 1.117 31 D HN 0.641 nan 8.370 nan 0.000 0.416 32 I N 1.165 121.667 120.570 -0.113 0.000 2.752 32 I HA 0.040 4.210 4.170 -0.000 0.000 0.289 32 I C -1.895 174.098 176.117 -0.207 0.000 1.197 32 I CA -0.876 60.105 61.300 -0.532 0.000 1.432 32 I CB 0.761 38.482 38.000 -0.464 0.000 1.359 32 I HN -0.254 nan 8.210 nan 0.000 0.571 33 P HA -0.008 nan 4.420 nan 0.000 0.271 33 P C 0.332 177.447 177.300 -0.310 0.000 1.218 33 P CA -0.375 62.631 63.100 -0.156 0.000 0.780 33 P CB 0.768 32.393 31.700 -0.124 0.000 0.901 34 L N 3.700 124.582 121.223 -0.568 0.000 2.043 34 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 34 L C 2.083 178.756 176.870 -0.328 0.000 1.075 34 L CA 2.542 56.913 54.840 -0.783 0.000 0.752 34 L CB -1.586 40.070 42.059 -0.671 0.000 0.891 34 L HN 0.438 nan 8.230 nan 0.000 0.432 35 A N -0.919 121.781 122.820 -0.199 0.000 1.972 35 A HA -0.128 4.191 4.320 -0.000 0.000 0.219 35 A C 2.267 179.810 177.584 -0.069 0.000 1.169 35 A CA 1.803 53.780 52.037 -0.101 0.000 0.635 35 A CB -0.731 18.233 19.000 -0.060 0.000 0.810 35 A HN 0.526 nan 8.150 nan 0.000 0.446 36 L N -0.775 120.394 121.223 -0.091 0.000 2.109 36 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 36 L C 2.504 179.365 176.870 -0.015 0.000 1.086 36 L CA 0.767 55.581 54.840 -0.043 0.000 0.760 36 L CB -0.527 41.482 42.059 -0.083 0.000 0.910 36 L HN 0.238 nan 8.230 nan 0.000 0.437 37 V N -0.113 119.761 119.914 -0.066 0.000 2.287 37 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 37 V C 2.480 178.589 176.094 0.024 0.000 1.053 37 V CA 2.057 64.354 62.300 -0.004 0.000 1.027 37 V CB -0.492 31.302 31.823 -0.049 0.000 0.646 37 V HN 0.444 nan 8.190 nan 0.000 0.447 38 Q N 0.331 120.119 119.800 -0.020 0.000 2.050 38 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 38 Q C 2.340 178.368 176.000 0.048 0.000 0.980 38 Q CA 2.115 57.921 55.803 0.005 0.000 0.840 38 Q CB -0.400 28.325 28.738 -0.022 0.000 0.898 38 Q HN 0.549 nan 8.270 nan 0.000 0.424 39 R N -0.707 119.834 120.500 0.068 0.000 2.081 39 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 39 R C 2.071 178.501 176.300 0.218 0.000 1.131 39 R CA 1.391 57.580 56.100 0.149 0.000 0.960 39 R CB -0.480 29.901 30.300 0.135 0.000 0.856 39 R HN 0.339 nan 8.270 nan 0.000 0.436 40 A N 1.092 124.014 122.820 0.171 0.000 1.883 40 A HA -0.175 4.144 4.320 -0.000 0.000 0.217 40 A C 2.181 179.887 177.584 0.203 0.000 1.186 40 A CA 1.628 53.786 52.037 0.202 0.000 0.624 40 A CB -0.592 18.528 19.000 0.199 0.000 0.822 40 A HN 0.387 nan 8.150 nan 0.000 0.444 41 I N -0.109 120.565 120.570 0.175 0.000 2.226 41 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 41 I C 1.676 177.842 176.117 0.081 0.000 1.100 41 I CA 1.504 62.905 61.300 0.168 0.000 1.374 41 I CB -0.454 37.642 38.000 0.161 0.000 1.057 41 I HN 0.255 nan 8.210 nan 0.000 0.413 42 D N -0.250 120.155 120.400 0.008 0.000 2.218 42 D HA -0.163 4.477 4.640 -0.000 0.000 0.204 42 D C 1.507 177.605 176.300 -0.338 0.000 0.976 42 D CA 1.305 55.200 54.000 -0.175 0.000 0.853 42 D CB -0.188 40.455 40.800 -0.262 0.000 0.939 42 D HN 0.457 nan 8.370 nan 0.000 0.481 43 H N -0.883 118.237 119.070 0.082 0.000 2.486 43 H HA 0.385 4.941 4.556 -0.000 0.000 0.284 43 H C -0.002 175.390 175.328 0.106 0.000 1.103 43 H CA -0.054 56.046 56.048 0.087 0.000 1.089 43 H CB 0.628 30.433 29.762 0.072 0.000 1.603 43 H HN -0.105 nan 8.280 nan 0.000 0.557 44 S N 0.906 116.707 115.700 0.169 0.000 2.634 44 S HA 0.316 4.786 4.470 -0.000 0.000 0.296 44 S C -0.624 174.046 174.600 0.117 0.000 1.104 44 S CA -0.729 57.567 58.200 0.161 0.000 0.920 44 S CB 2.540 65.835 63.200 0.159 0.000 1.111 44 S HN 0.125 nan 8.310 nan 0.000 0.493 45 L N 2.226 123.518 121.223 0.116 0.000 2.268 45 L HA 0.507 4.847 4.340 -0.000 0.000 0.289 45 L C -1.118 175.695 176.870 -0.095 0.000 1.064 45 L CA -0.136 54.687 54.840 -0.029 0.000 0.824 45 L CB -0.690 41.365 42.059 -0.007 0.000 1.202 45 L HN 0.728 nan 8.230 nan 0.000 0.433 46 C N 4.722 123.906 119.300 -0.193 0.000 2.376 46 C HA 0.574 5.034 4.460 -0.000 0.000 0.335 46 C C -0.362 174.415 174.990 -0.354 0.000 1.229 46 C CA -0.676 58.251 59.018 -0.151 0.000 1.867 46 C CB 0.611 28.410 27.740 0.098 0.000 2.319 46 C HN 0.645 nan 8.230 nan 0.000 0.515 47 F N 1.601 121.430 119.950 -0.202 0.000 2.427 47 F HA 0.571 5.098 4.527 -0.000 0.000 0.348 47 F C 0.790 176.549 175.800 -0.068 0.000 1.125 47 F CA -0.126 57.812 58.000 -0.103 0.000 0.989 47 F CB 1.193 40.104 39.000 -0.148 0.000 1.165 47 F HN 0.744 nan 8.300 nan 0.000 0.442 48 G N 1.105 110.017 108.800 0.186 0.000 2.388 48 G HA2 0.573 4.533 3.960 -0.000 0.000 0.330 48 G HA3 0.573 4.533 3.960 -0.000 0.000 0.330 48 G C -0.572 174.248 174.900 -0.132 0.000 1.142 48 G CA -0.926 44.189 45.100 0.024 0.000 0.908 48 G HN 0.875 nan 8.290 nan 0.000 0.473 49 G N -0.245 108.285 108.800 -0.451 0.000 2.416 49 G HA2 0.650 4.610 3.960 -0.000 0.000 0.324 49 G HA3 0.650 4.610 3.960 -0.000 0.000 0.324 49 G C -1.290 173.200 174.900 -0.683 0.000 1.194 49 G CA -0.536 44.347 45.100 -0.363 0.000 0.922 49 G HN 0.392 nan 8.290 nan 0.000 0.467 50 F N 0.864 120.763 119.950 -0.085 0.000 2.565 50 F HA 0.618 5.145 4.527 -0.000 0.000 0.313 50 F C -0.194 175.567 175.800 -0.065 0.000 1.091 50 F CA -0.987 56.984 58.000 -0.049 0.000 0.915 50 F CB 2.940 41.965 39.000 0.041 0.000 1.208 50 F HN 0.296 nan 8.300 nan 0.000 0.453 51 V N 1.732 121.692 119.914 0.078 0.000 2.623 51 V HA 0.314 4.434 4.120 -0.000 0.000 0.304 51 V C -0.928 175.245 176.094 0.132 0.000 1.054 51 V CA -1.227 61.109 62.300 0.060 0.000 0.882 51 V CB 1.685 33.473 31.823 -0.058 0.000 1.002 51 V HN 0.809 nan 8.190 nan 0.000 0.424 52 D N 3.984 124.484 120.400 0.167 0.000 2.708 52 D HA -0.187 4.453 4.640 -0.000 0.000 0.236 52 D C 1.290 177.659 176.300 0.114 0.000 1.146 52 D CA 1.938 56.019 54.000 0.134 0.000 0.662 52 D CB -1.070 39.803 40.800 0.122 0.000 1.059 52 D HN 1.540 nan 8.370 nan 0.000 0.428 53 G N -1.243 107.630 108.800 0.122 0.000 2.176 53 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.253 53 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.253 53 G C 0.326 175.307 174.900 0.134 0.000 0.979 53 G CA 0.386 45.538 45.100 0.087 0.000 0.641 53 G HN 0.465 nan 8.290 nan 0.000 0.530 54 R N 0.065 120.669 120.500 0.172 0.000 2.670 54 R HA 0.655 4.995 4.340 -0.000 0.000 0.289 54 R C 0.075 176.481 176.300 0.177 0.000 0.965 54 R CA -0.701 55.496 56.100 0.163 0.000 0.899 54 R CB 1.133 31.496 30.300 0.104 0.000 1.173 54 R HN 0.360 nan 8.270 nan 0.000 0.456 55 Q N 1.527 121.405 119.800 0.129 0.000 2.304 55 Q HA 0.223 4.563 4.340 -0.000 0.000 0.260 55 Q C 0.325 176.223 176.000 -0.169 0.000 0.965 55 Q CA -0.130 55.553 55.803 -0.201 0.000 0.898 55 Q CB 0.953 29.566 28.738 -0.208 0.000 1.196 55 Q HN 0.623 nan 8.270 nan 0.000 0.402 56 V N 0.082 119.816 119.914 -0.299 0.000 3.548 56 V HA 0.706 4.826 4.120 -0.000 0.000 0.279 56 V C 0.018 176.083 176.094 -0.049 0.000 1.446 56 V CA 0.476 62.640 62.300 -0.227 0.000 1.023 56 V CB 0.325 31.821 31.823 -0.546 0.000 0.820 56 V HN 0.640 nan 8.190 nan 0.000 0.438 57 A N -0.164 122.544 122.820 -0.187 0.000 2.610 57 A HA 0.867 5.187 4.320 -0.000 0.000 0.291 57 A C -1.868 175.495 177.584 -0.368 0.000 1.086 57 A CA -0.471 51.437 52.037 -0.215 0.000 0.677 57 A CB 2.307 21.251 19.000 -0.093 0.000 1.278 57 A HN 0.753 nan 8.150 nan 0.000 0.414 58 F N -0.402 119.088 119.950 -0.767 0.000 2.665 58 F HA 0.770 5.297 4.527 -0.000 0.000 0.308 58 F C -0.528 175.049 175.800 -0.371 0.000 1.112 58 F CA 0.165 57.790 58.000 -0.625 0.000 0.972 58 F CB 1.937 40.338 39.000 -0.999 0.000 1.295 58 F HN 1.441 nan 8.300 nan 0.000 0.440 59 A N 4.446 126.816 122.820 -0.749 0.000 2.574 59 A HA 0.858 5.178 4.320 -0.000 0.000 0.297 59 A C -1.748 175.396 177.584 -0.732 0.000 1.062 59 A CA -0.801 50.872 52.037 -0.606 0.000 0.686 59 A CB 2.073 20.851 19.000 -0.370 0.000 1.285 59 A HN 0.877 nan 8.150 nan 0.000 0.403 60 R N 1.123 121.336 120.500 -0.477 0.000 2.575 60 R HA 0.685 5.025 4.340 -0.000 0.000 0.293 60 R C -2.044 174.210 176.300 -0.075 0.000 0.983 60 R CA -0.358 55.580 56.100 -0.269 0.000 0.887 60 R CB 2.055 32.253 30.300 -0.172 0.000 1.184 60 R HN 0.564 nan 8.270 nan 0.000 0.445 61 V N 6.141 126.087 119.914 0.053 0.000 2.540 61 V HA 0.476 4.596 4.120 -0.000 0.000 0.302 61 V C -0.152 175.991 176.094 0.081 0.000 1.035 61 V CA -0.702 61.640 62.300 0.069 0.000 0.873 61 V CB 1.865 33.780 31.823 0.153 0.000 0.992 61 V HN 0.670 nan 8.190 nan 0.000 0.428 62 I N 3.760 124.379 120.570 0.082 0.000 2.339 62 I HA 0.660 4.830 4.170 -0.000 0.000 0.290 62 I C 0.090 176.182 176.117 -0.041 0.000 0.994 62 I CA 0.169 61.522 61.300 0.087 0.000 1.191 62 I CB 1.709 39.829 38.000 0.200 0.000 1.343 62 I HN 0.670 nan 8.210 nan 0.000 0.458 63 S N 3.113 118.684 115.700 -0.216 0.000 2.565 63 S HA 0.234 4.704 4.470 -0.000 0.000 0.269 63 S C -0.303 173.888 174.600 -0.683 0.000 1.153 63 S CA -0.701 57.251 58.200 -0.414 0.000 0.835 63 S CB 1.487 64.373 63.200 -0.524 0.000 1.122 63 S HN 0.751 nan 8.310 nan 0.000 0.462 64 D N 1.163 121.305 120.400 -0.429 0.000 2.339 64 D HA 0.051 4.691 4.640 -0.000 0.000 0.217 64 D C 0.066 176.168 176.300 -0.330 0.000 1.050 64 D CA 0.163 53.945 54.000 -0.364 0.000 0.856 64 D CB -0.633 40.102 40.800 -0.107 0.000 0.922 64 D HN 0.601 nan 8.370 nan 0.000 0.518 65 Y N -0.712 119.589 120.300 0.001 0.000 3.825 65 Y HA -0.238 4.312 4.550 -0.000 0.000 0.221 65 Y C 1.262 177.170 175.900 0.013 0.000 1.195 65 Y CA 0.211 58.312 58.100 0.002 0.000 1.699 65 Y CB -2.085 36.389 38.460 0.022 0.000 1.531 65 Y HN 0.362 nan 8.280 nan 0.000 0.640 66 A N -1.729 121.123 122.820 0.053 0.000 1.633 66 A HA 0.263 4.583 4.320 -0.000 0.000 0.212 66 A C 1.615 179.219 177.584 0.032 0.000 1.823 66 A CA 0.844 52.913 52.037 0.053 0.000 1.343 66 A CB -0.036 18.996 19.000 0.052 0.000 1.309 66 A HN 0.609 nan 8.150 nan 0.000 0.404 67 T N -4.483 110.087 114.554 0.027 0.000 2.980 67 T HA 0.502 4.851 4.350 -0.000 0.000 0.252 67 T C -0.086 174.670 174.700 0.093 0.000 0.962 67 T CA 0.398 62.531 62.100 0.054 0.000 0.932 67 T CB 0.178 69.083 68.868 0.063 0.000 1.188 67 T HN 0.674 nan 8.240 nan 0.000 0.500 68 F N 1.405 121.281 119.950 -0.124 0.000 2.608 68 F HA 0.756 5.283 4.527 -0.000 0.000 0.309 68 F C -1.613 174.029 175.800 -0.263 0.000 1.103 68 F CA -0.855 57.056 58.000 -0.147 0.000 0.954 68 F CB 1.685 40.624 39.000 -0.102 0.000 1.267 68 F HN 0.330 nan 8.300 nan 0.000 0.444 69 A N 4.037 126.066 122.820 -1.318 0.000 2.539 69 A HA 0.718 5.038 4.320 -0.000 0.000 0.296 69 A C -2.601 174.251 177.584 -1.219 0.000 1.073 69 A CA -0.603 50.688 52.037 -1.244 0.000 0.700 69 A CB 1.377 19.427 19.000 -1.583 0.000 1.296 69 A HN 0.938 nan 8.150 nan 0.000 0.405 70 Y N 1.263 121.190 120.300 -0.622 0.000 2.361 70 Y HA 0.642 5.192 4.550 -0.000 0.000 0.337 70 Y C -1.383 174.512 175.900 -0.008 0.000 0.965 70 Y CA -1.163 56.818 58.100 -0.197 0.000 1.091 70 Y CB 1.655 40.117 38.460 0.004 0.000 1.182 70 Y HN 0.769 nan 8.280 nan 0.000 0.450 71 L N 6.135 127.015 121.223 -0.572 0.000 2.309 71 L HA 0.970 5.310 4.340 -0.000 0.000 0.282 71 L C -0.229 176.058 176.870 -0.973 0.000 1.036 71 L CA 0.176 54.679 54.840 -0.560 0.000 0.806 71 L CB 1.283 43.045 42.059 -0.495 0.000 1.220 71 L HN 0.846 nan 8.230 nan 0.000 0.429 72 G N 1.595 110.037 108.800 -0.597 0.000 2.663 72 G HA2 0.413 4.373 3.960 -0.000 0.000 0.299 72 G HA3 0.413 4.373 3.960 -0.000 0.000 0.299 72 G C -0.998 173.765 174.900 -0.229 0.000 1.372 72 G CA -0.258 44.546 45.100 -0.494 0.000 0.781 72 G HN 0.483 nan 8.290 nan 0.000 0.491 73 D N -1.423 118.911 120.400 -0.110 0.000 2.945 73 D HA -0.158 4.482 4.640 -0.000 0.000 0.225 73 D C 0.709 177.241 176.300 0.387 0.000 1.158 73 D CA 1.020 55.280 54.000 0.435 0.000 0.805 73 D CB -1.451 39.716 40.800 0.613 0.000 1.098 73 D HN 0.421 nan 8.370 nan 0.000 0.426 74 V N 1.055 121.019 119.914 0.083 0.000 2.521 74 V HA 0.424 4.544 4.120 -0.000 0.000 0.286 74 V C 0.407 176.715 176.094 0.356 0.000 1.034 74 V CA 0.201 62.541 62.300 0.067 0.000 1.045 74 V CB 0.092 31.886 31.823 -0.048 0.000 0.974 74 V HN 0.205 nan 8.190 nan 0.000 0.480 75 F N 3.691 123.790 119.950 0.248 0.000 2.668 75 F HA 0.839 5.366 4.527 -0.000 0.000 0.309 75 F C -1.228 174.677 175.800 0.176 0.000 1.117 75 F CA -1.395 56.748 58.000 0.239 0.000 0.951 75 F CB 1.810 40.974 39.000 0.273 0.000 1.323 75 F HN 0.285 nan 8.300 nan 0.000 0.451 76 V N 3.993 124.181 119.914 0.456 0.000 2.709 76 V HA 0.553 4.673 4.120 -0.000 0.000 0.308 76 V C -0.695 175.640 176.094 0.402 0.000 1.062 76 V CA -1.008 61.516 62.300 0.373 0.000 0.901 76 V CB 2.010 33.980 31.823 0.245 0.000 1.003 76 V HN 0.915 nan 8.190 nan 0.000 0.425 77 L N 8.002 129.468 121.223 0.405 0.000 2.485 77 L HA 0.210 4.550 4.340 -0.000 0.000 0.275 77 L C -1.344 175.662 176.870 0.226 0.000 1.207 77 L CA -1.058 53.960 54.840 0.296 0.000 0.855 77 L CB 0.591 42.851 42.059 0.336 0.000 1.114 77 L HN 0.516 nan 8.230 nan 0.000 0.485 78 P HA -0.200 nan 4.420 nan 0.000 0.216 78 P C 1.090 178.402 177.300 0.021 0.000 1.150 78 P CA 1.049 64.187 63.100 0.065 0.000 0.837 78 P CB 0.045 31.761 31.700 0.027 0.000 0.786 79 E N -1.288 118.897 120.200 -0.026 0.000 2.478 79 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 79 E C 0.721 177.145 176.600 -0.294 0.000 1.046 79 E CA 1.131 57.429 56.400 -0.169 0.000 0.870 79 E CB -0.883 28.677 29.700 -0.233 0.000 0.818 79 E HN 0.447 nan 8.360 nan 0.000 0.527 80 H N 0.516 119.627 119.070 0.067 0.000 2.592 80 H HA 0.278 4.834 4.556 -0.000 0.000 0.279 80 H C 0.162 175.452 175.328 -0.064 0.000 1.089 80 H CA -0.415 55.680 56.048 0.078 0.000 1.150 80 H CB 0.592 30.521 29.762 0.279 0.000 1.575 80 H HN -0.070 nan 8.280 nan 0.000 0.547 81 R N 0.248 120.761 120.500 0.021 0.000 2.679 81 R HA 0.188 4.528 4.340 -0.000 0.000 0.269 81 R C 1.252 177.482 176.300 -0.117 0.000 1.076 81 R CA 0.522 56.602 56.100 -0.033 0.000 1.160 81 R CB -0.016 30.284 30.300 0.000 0.000 1.054 81 R HN 0.499 nan 8.270 nan 0.000 0.507 82 G N 1.147 109.874 108.800 -0.122 0.000 2.162 82 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 82 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 82 G C 0.681 175.466 174.900 -0.190 0.000 0.976 82 G CA 0.602 45.626 45.100 -0.127 0.000 0.655 82 G HN 0.573 nan 8.290 nan 0.000 0.533 83 R N -0.312 119.982 120.500 -0.343 0.000 2.397 83 R HA 0.428 4.768 4.340 -0.000 0.000 0.241 83 R C 1.895 177.974 176.300 -0.368 0.000 0.914 83 R CA 0.621 56.446 56.100 -0.459 0.000 1.071 83 R CB 0.414 30.210 30.300 -0.840 0.000 1.116 83 R HN 1.201 nan 8.270 nan 0.000 0.524 84 G N 0.445 109.115 108.800 -0.218 0.000 2.157 84 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 84 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 84 G C 0.385 175.349 174.900 0.107 0.000 0.979 84 G CA 0.032 45.107 45.100 -0.042 0.000 0.650 84 G HN 0.249 nan 8.290 nan 0.000 0.529 85 Y N 1.809 122.109 120.300 0.000 0.000 2.242 85 Y HA -0.056 4.494 4.550 -0.000 0.000 0.291 85 Y C 3.015 178.901 175.900 -0.023 0.000 1.137 85 Y CA 1.418 59.513 58.100 -0.007 0.000 1.181 85 Y CB -1.079 37.380 38.460 -0.003 0.000 0.989 85 Y HN 0.577 nan 8.280 nan 0.000 0.527 86 S N 0.246 116.016 115.700 0.117 0.000 2.368 86 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 86 S C 2.095 176.694 174.600 -0.002 0.000 1.030 86 S CA 1.402 59.618 58.200 0.026 0.000 0.999 86 S CB -0.461 62.737 63.200 -0.004 0.000 0.844 86 S HN 0.487 nan 8.310 nan 0.000 0.459 87 K N 1.555 121.981 120.400 0.044 0.000 2.097 87 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 87 K C 2.298 178.941 176.600 0.072 0.000 1.049 87 K CA 1.146 57.489 56.287 0.093 0.000 0.933 87 K CB -0.687 31.873 32.500 0.099 0.000 0.717 87 K HN 0.457 nan 8.250 nan 0.000 0.442 88 A N 1.760 124.625 122.820 0.076 0.000 1.902 88 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 88 A C 1.343 178.938 177.584 0.017 0.000 1.181 88 A CA 0.840 52.919 52.037 0.069 0.000 0.623 88 A CB -0.506 18.552 19.000 0.098 0.000 0.818 88 A HN 0.276 nan 8.150 nan 0.000 0.443 92 A N 1.465 124.263 122.820 -0.036 0.000 1.930 92 A HA 0.127 4.447 4.320 -0.000 0.000 0.217 92 A C 1.419 178.994 177.584 -0.015 0.000 1.175 92 A CA 0.963 53.037 52.037 0.062 0.000 0.627 92 A CB -0.349 18.768 19.000 0.195 0.000 0.815 92 A HN 0.093 nan 8.150 nan 0.000 0.443 96 H N 2.464 121.614 119.070 0.134 0.000 2.886 96 H HA 0.162 4.718 4.556 -0.000 0.000 0.329 96 H C -1.647 173.748 175.328 0.112 0.000 1.044 96 H CA -0.163 55.986 56.048 0.168 0.000 1.456 96 H CB 1.399 31.341 29.762 0.300 0.000 1.464 96 H HN 0.106 nan 8.280 nan 0.000 0.573 97 P HA -0.087 nan 4.420 nan 0.000 0.222 97 P C 0.380 177.748 177.300 0.114 0.000 1.147 97 P CA 0.931 63.999 63.100 -0.053 0.000 0.790 97 P CB 0.458 32.068 31.700 -0.150 0.000 0.780 98 D N -0.898 119.715 120.400 0.356 0.000 2.339 98 D HA 0.132 4.772 4.640 -0.000 0.000 0.217 98 D C 1.136 177.626 176.300 0.317 0.000 1.050 98 D CA 0.323 54.499 54.000 0.292 0.000 0.856 98 D CB 0.259 41.143 40.800 0.140 0.000 0.922 98 D HN 0.276 nan 8.370 nan 0.000 0.518 99 L N 0.580 121.986 121.223 0.306 0.000 3.202 99 L HA 0.180 4.520 4.340 -0.000 0.000 0.278 99 L C 0.123 177.083 176.870 0.151 0.000 1.268 99 L CA -0.203 54.755 54.840 0.195 0.000 1.034 99 L CB 0.433 42.631 42.059 0.232 0.000 1.407 99 L HN -0.296 nan 8.230 nan 0.000 0.581 100 Q N 0.355 120.234 119.800 0.130 0.000 2.214 100 Q HA 0.449 4.788 4.340 -0.000 0.000 0.251 100 Q C 1.067 177.106 176.000 0.066 0.000 0.936 100 Q CA 0.245 56.104 55.803 0.093 0.000 0.894 100 Q CB 1.684 30.469 28.738 0.078 0.000 1.252 100 Q HN 0.345 nan 8.270 nan 0.000 0.448 101 G N 1.118 109.949 108.800 0.052 0.000 2.179 101 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 101 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 101 G C -0.070 174.849 174.900 0.031 0.000 1.010 101 G CA 0.172 45.295 45.100 0.038 0.000 0.736 101 G HN 0.404 nan 8.290 nan 0.000 0.513 102 L N -0.846 120.392 121.223 0.024 0.000 2.397 102 L HA 0.372 4.712 4.340 -0.000 0.000 0.271 102 L C 1.984 178.863 176.870 0.016 0.000 1.148 102 L CA -0.606 54.235 54.840 0.001 0.000 0.825 102 L CB 0.691 42.710 42.059 -0.067 0.000 1.117 102 L HN 0.143 nan 8.230 nan 0.000 0.456 103 R N 0.997 121.516 120.500 0.031 0.000 2.119 103 R HA 0.077 4.417 4.340 -0.000 0.000 0.222 103 R C 0.558 176.891 176.300 0.054 0.000 1.088 103 R CA 0.906 57.034 56.100 0.047 0.000 0.984 103 R CB 0.320 30.658 30.300 0.064 0.000 0.884 103 R HN 0.525 nan 8.270 nan 0.000 0.447 104 R N -0.207 120.329 120.500 0.059 0.000 2.564 104 R HA 0.193 4.532 4.340 -0.000 0.000 0.284 104 R C -2.060 174.204 176.300 -0.060 0.000 1.031 104 R CA -0.547 55.594 56.100 0.069 0.000 0.904 104 R CB 1.188 31.613 30.300 0.207 0.000 1.199 104 R HN -0.109 nan 8.270 nan 0.000 0.443 105 F N 3.142 122.992 119.950 -0.167 0.000 2.460 105 F HA 0.431 4.958 4.527 -0.000 0.000 0.341 105 F C -0.561 175.234 175.800 -0.009 0.000 1.130 105 F CA -0.616 57.263 58.000 -0.202 0.000 0.962 105 F CB 1.757 40.651 39.000 -0.176 0.000 1.171 105 F HN 0.515 nan 8.300 nan 0.000 0.436 106 S N 6.084 121.964 115.700 0.300 0.000 2.607 106 S HA 0.974 5.444 4.470 -0.000 0.000 0.303 106 S C -1.091 173.573 174.600 0.106 0.000 1.086 106 S CA -0.621 57.738 58.200 0.264 0.000 0.995 106 S CB 2.427 65.804 63.200 0.294 0.000 1.084 106 S HN 0.789 nan 8.310 nan 0.000 0.507 107 L N -2.063 119.123 121.223 -0.061 0.000 2.671 107 L HA 1.029 5.369 4.340 -0.000 0.000 0.259 107 L C -0.999 175.733 176.870 -0.230 0.000 1.021 107 L CA -1.141 53.474 54.840 -0.376 0.000 0.871 107 L CB 1.157 42.709 42.059 -0.845 0.000 1.472 107 L HN 1.040 nan 8.230 nan 0.000 0.410 108 A N -0.008 122.647 122.820 -0.276 0.000 2.371 108 A HA 0.876 5.196 4.320 -0.000 0.000 0.311 108 A C -0.641 176.748 177.584 -0.326 0.000 1.068 108 A CA -0.189 51.721 52.037 -0.213 0.000 0.744 108 A CB 1.640 20.580 19.000 -0.101 0.000 1.239 108 A HN 0.991 nan 8.150 nan 0.000 0.435 109 T N 0.363 114.736 114.554 -0.303 0.000 2.921 109 T HA 0.456 4.806 4.350 -0.000 0.000 0.297 109 T C 1.135 175.718 174.700 -0.195 0.000 1.013 109 T CA 0.217 62.127 62.100 -0.316 0.000 0.990 109 T CB 1.107 69.723 68.868 -0.420 0.000 1.023 109 T HN 1.136 nan 8.240 nan 0.000 0.447 110 S N 3.092 118.772 115.700 -0.032 0.000 2.371 110 S HA 0.065 4.535 4.470 -0.000 0.000 0.224 110 S C 0.700 175.403 174.600 0.173 0.000 1.029 110 S CA 0.812 59.071 58.200 0.098 0.000 0.978 110 S CB 0.076 63.355 63.200 0.132 0.000 0.833 110 S HN 0.790 nan 8.310 nan 0.000 0.466 111 D N 0.130 120.597 120.400 0.111 0.000 2.615 111 D HA 0.372 5.012 4.640 -0.000 0.000 0.274 111 D C -0.082 176.305 176.300 0.145 0.000 1.512 111 D CA 0.285 54.392 54.000 0.179 0.000 0.803 111 D CB 1.104 41.982 40.800 0.130 0.000 1.182 111 D HN 0.455 nan 8.370 nan 0.000 0.473 112 A N 0.021 122.865 122.820 0.040 0.000 2.701 112 A HA 0.237 4.557 4.320 -0.000 0.000 0.297 112 A C 0.826 178.437 177.584 0.045 0.000 1.197 112 A CA -0.207 51.853 52.037 0.038 0.000 0.963 112 A CB -0.337 18.690 19.000 0.046 0.000 1.175 112 A HN 0.021 nan 8.150 nan 0.000 0.531 113 H N 0.088 119.204 119.070 0.076 0.000 2.289 113 H HA -0.135 4.420 4.556 -0.000 0.000 0.296 113 H C 2.381 177.741 175.328 0.055 0.000 1.091 113 H CA 2.512 58.608 56.048 0.080 0.000 1.274 113 H CB -0.239 29.553 29.762 0.049 0.000 1.364 113 H HN 0.474 nan 8.280 nan 0.000 0.490 114 G N 0.542 109.432 108.800 0.150 0.000 2.469 114 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 114 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 114 G C 1.718 176.614 174.900 -0.007 0.000 1.136 114 G CA 1.069 46.204 45.100 0.059 0.000 0.759 114 G HN 0.307 nan 8.290 nan 0.000 0.562 115 L N -0.665 120.510 121.223 -0.079 0.000 2.017 115 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 115 L C 2.529 179.243 176.870 -0.260 0.000 1.073 115 L CA 1.541 56.245 54.840 -0.225 0.000 0.745 115 L CB -0.678 41.133 42.059 -0.413 0.000 0.894 115 L HN 0.275 nan 8.230 nan 0.000 0.432 116 Y N -0.266 120.025 120.300 -0.015 0.000 2.439 116 Y HA 0.045 4.595 4.550 -0.000 0.000 0.292 116 Y C 2.500 178.498 175.900 0.163 0.000 1.130 116 Y CA 0.789 58.881 58.100 -0.014 0.000 1.254 116 Y CB -0.991 37.264 38.460 -0.341 0.000 1.000 116 Y HN 0.303 nan 8.280 nan 0.000 0.554 117 A N 0.414 123.350 122.820 0.194 0.000 2.019 117 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 117 A C 2.204 179.836 177.584 0.080 0.000 1.164 117 A CA 1.316 53.444 52.037 0.152 0.000 0.644 117 A CB -0.479 18.578 19.000 0.095 0.000 0.805 117 A HN 0.421 nan 8.150 nan 0.000 0.449 118 R N -2.165 118.341 120.500 0.010 0.000 2.189 118 R HA -0.093 4.247 4.340 -0.000 0.000 0.223 118 R C 0.564 176.725 176.300 -0.233 0.000 1.092 118 R CA 1.230 57.245 56.100 -0.142 0.000 0.989 118 R CB -0.260 29.888 30.300 -0.252 0.000 0.876 118 R HN 0.654 nan 8.270 nan 0.000 0.457 119 Y N -0.737 119.601 120.300 0.063 0.000 2.571 119 Y HA 0.253 4.803 4.550 0.000 0.000 0.275 119 Y C 1.366 177.270 175.900 0.006 0.000 1.179 119 Y CA 0.291 58.433 58.100 0.069 0.000 1.242 119 Y CB 1.066 39.618 38.460 0.154 0.000 1.126 119 Y HN 0.228 nan 8.280 nan 0.000 0.524 120 G N -0.722 108.132 108.800 0.090 0.000 2.175 120 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 120 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 120 G C 0.047 174.886 174.900 -0.102 0.000 0.982 120 G CA -0.519 44.553 45.100 -0.046 0.000 0.641 120 G HN 0.173 nan 8.290 nan 0.000 0.527 121 F N 2.165 122.122 119.950 0.013 0.000 2.471 121 F HA 0.541 5.067 4.527 -0.000 0.000 0.353 121 F C 1.319 177.123 175.800 0.008 0.000 1.113 121 F CA 0.949 58.944 58.000 -0.008 0.000 1.262 121 F CB 1.267 40.257 39.000 -0.016 0.000 1.146 121 F HN 0.242 nan 8.300 nan 0.000 0.578 122 T N 0.485 115.130 114.554 0.152 0.000 2.887 122 T HA 0.667 5.017 4.350 -0.000 0.000 0.292 122 T C -2.669 172.086 174.700 0.091 0.000 1.087 122 T CA -2.207 59.946 62.100 0.089 0.000 1.009 122 T CB 1.387 70.263 68.868 0.013 0.000 1.203 122 T HN 0.181 nan 8.240 nan 0.000 0.518 123 P HA 0.334 nan 4.420 nan 0.000 0.269 123 P C -2.581 174.725 177.300 0.010 0.000 1.217 123 P CA -0.894 62.240 63.100 0.056 0.000 0.783 123 P CB -0.832 30.892 31.700 0.040 0.000 0.898 124 P HA 0.060 nan 4.420 nan 0.000 0.266 124 P C 0.851 178.071 177.300 -0.133 0.000 1.195 124 P CA 0.120 63.193 63.100 -0.044 0.000 0.768 124 P CB 0.358 32.061 31.700 0.005 0.000 0.838 125 L N 1.298 122.323 121.223 -0.331 0.000 2.046 125 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 125 L C 0.502 177.066 176.870 -0.509 0.000 1.077 125 L CA 1.584 56.046 54.840 -0.630 0.000 0.747 125 L CB -0.380 40.902 42.059 -1.295 0.000 0.896 125 L HN 0.354 nan 8.230 nan 0.000 0.432 126 F N -0.797 119.173 119.950 0.034 0.000 2.584 126 F HA 0.324 4.851 4.527 -0.000 0.000 0.328 126 F C -1.609 174.209 175.800 0.030 0.000 1.407 126 F CA -2.936 55.081 58.000 0.028 0.000 1.145 126 F CB -0.338 38.677 39.000 0.025 0.000 1.440 126 F HN -0.169 nan 8.300 nan 0.000 0.580 127 P HA -0.220 nan 4.420 nan 0.000 0.218 127 P C 1.550 178.909 177.300 0.097 0.000 1.149 127 P CA 1.203 64.361 63.100 0.097 0.000 0.817 127 P CB 0.440 32.181 31.700 0.069 0.000 0.785 128 Q N 0.978 120.840 119.800 0.103 0.000 2.364 128 Q HA -0.086 4.254 4.340 -0.000 0.000 0.207 128 Q C 1.936 177.978 176.000 0.070 0.000 0.970 128 Q CA 1.601 57.449 55.803 0.074 0.000 0.888 128 Q CB -0.302 28.473 28.738 0.062 0.000 0.951 128 Q HN 0.317 nan 8.270 nan 0.000 0.469 129 S N -0.888 114.871 115.700 0.099 0.000 2.489 129 S HA 0.056 4.526 4.470 -0.000 0.000 0.228 129 S C 1.292 175.931 174.600 0.064 0.000 0.995 129 S CA -0.124 58.124 58.200 0.080 0.000 0.934 129 S CB -0.156 63.116 63.200 0.120 0.000 0.771 129 S HN 0.219 nan 8.310 nan 0.000 0.522 133 R N 1.448 121.968 120.500 0.034 0.000 2.233 133 R HA 0.346 4.686 4.340 -0.000 0.000 0.334 133 R C -1.455 174.924 176.300 0.131 0.000 1.037 133 R CA -0.646 55.489 56.100 0.059 0.000 0.920 133 R CB 0.626 30.942 30.300 0.026 0.000 1.137 133 R HN 0.421 nan 8.270 nan 0.000 0.492 134 Y N 2.509 122.797 120.300 -0.021 0.000 2.338 134 Y HA 0.317 4.867 4.550 -0.000 0.000 0.333 134 Y C -1.034 174.852 175.900 -0.022 0.000 0.968 134 Y CA -1.424 56.665 58.100 -0.019 0.000 1.123 134 Y CB 1.570 40.026 38.460 -0.007 0.000 1.165 134 Y HN 0.196 nan 8.280 nan 0.000 0.452 135 V N 10.056 129.922 119.914 -0.080 0.000 2.260 135 V HA 0.249 4.369 4.120 -0.000 0.000 0.263 135 V C -1.938 173.944 176.094 -0.353 0.000 1.036 135 V CA -1.298 60.871 62.300 -0.217 0.000 0.874 135 V CB 0.978 32.734 31.823 -0.111 0.000 1.116 135 V HN 0.648 nan 8.190 nan 0.000 0.454 136 P HA -0.060 nan 4.420 nan 0.000 0.218 136 P C 1.404 178.569 177.300 -0.225 0.000 1.149 136 P CA 1.169 63.954 63.100 -0.525 0.000 0.817 136 P CB 0.339 31.675 31.700 -0.606 0.000 0.785 137 G N -0.065 108.613 108.800 -0.204 0.000 3.448 137 G HA2 0.120 4.080 3.960 -0.000 0.000 0.261 137 G HA3 0.120 4.080 3.960 -0.000 0.000 0.261 137 G C 1.111 175.910 174.900 -0.168 0.000 1.173 137 G CA -0.230 44.788 45.100 -0.137 0.000 0.835 137 G HN 0.333 nan 8.290 nan 0.000 0.534 138 L N -2.801 118.242 121.223 -0.299 0.000 2.191 138 L HA 0.033 4.373 4.340 -0.000 0.000 0.212 138 L C 1.975 178.718 176.870 -0.210 0.000 1.103 138 L CA 1.083 55.752 54.840 -0.286 0.000 0.769 138 L CB -0.556 41.301 42.059 -0.337 0.000 0.908 138 L HN 0.116 nan 8.230 nan 0.000 0.438 139 Y N 0.500 120.817 120.300 0.027 0.000 2.544 139 Y HA 0.195 4.745 4.550 -0.000 0.000 0.286 139 Y C 1.295 177.203 175.900 0.014 0.000 1.141 139 Y CA -0.552 57.564 58.100 0.027 0.000 1.299 139 Y CB -0.566 37.916 38.460 0.038 0.000 1.030 139 Y HN 0.113 nan 8.280 nan 0.000 0.543 140 S N 1.127 116.888 115.700 0.102 0.000 2.416 140 S HA 0.548 5.018 4.470 -0.000 0.000 0.287 140 S C 0.659 175.281 174.600 0.036 0.000 1.139 140 S CA 0.279 58.516 58.200 0.062 0.000 1.058 140 S CB -0.549 62.669 63.200 0.031 0.000 0.967 140 S HN 0.659 nan 8.310 nan 0.000 0.495 141 T N 0.000 114.578 114.554 0.041 0.000 3.816 141 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 141 T CA 0.000 62.118 62.100 0.029 0.000 1.349 141 T CB 0.000 nan 68.868 nan 0.000 0.612 141 T HN 0.000 nan 8.240 nan 0.000 0.658