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 2c2i_1_B DATA FIRST_RESID 2 DATA SEQUENCE RTFESVADLA AAAGEKVGQS DWVTITQEEV NLFADATGDH QWIHVDPERA DATA SEQUENCE AAGPFGTTIA HGFXTLALLP RLQHQXYTVK GVKLAINYGL NKVRFPAPVP DATA SEQUENCE VGSRVRATSS LVGVEDLGNG TVQATVSTTV EVEGSAKPAC VAESIVRYV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.183 176.300 -0.195 0.000 0.893 2 R CA 0.000 55.993 56.100 -0.178 0.000 0.921 2 R CB 0.000 30.147 30.300 -0.256 0.000 0.687 3 T N 4.876 119.277 114.554 -0.254 0.000 2.772 3 T HA 0.451 4.801 4.350 -0.001 0.000 0.288 3 T C -0.699 173.834 174.700 -0.279 0.000 0.994 3 T CA -0.226 61.779 62.100 -0.158 0.000 0.951 3 T CB 0.197 69.018 68.868 -0.078 0.000 0.933 3 T HN 0.235 nan 8.240 nan 0.000 0.447 4 F N 2.150 122.101 119.950 0.001 0.000 2.427 4 F HA 0.270 4.796 4.527 -0.001 0.000 0.352 4 F C 1.767 177.548 175.800 -0.032 0.000 1.100 4 F CA -0.665 57.314 58.000 -0.036 0.000 1.191 4 F CB 0.905 39.861 39.000 -0.073 0.000 1.128 4 F HN 0.509 nan 8.300 nan 0.000 0.533 5 E N 0.865 121.140 120.200 0.124 0.000 2.347 5 E HA -0.027 4.322 4.350 -0.001 0.000 0.196 5 E C 0.378 177.014 176.600 0.059 0.000 1.008 5 E CA 0.629 57.066 56.400 0.062 0.000 0.852 5 E CB 0.073 29.793 29.700 0.033 0.000 0.783 5 E HN 0.624 nan 8.360 nan 0.000 0.505 6 S N -2.114 113.627 115.700 0.069 0.000 2.655 6 S HA 0.136 4.605 4.470 -0.001 0.000 0.266 6 S C 0.834 175.419 174.600 -0.024 0.000 1.149 6 S CA -0.209 58.005 58.200 0.022 0.000 0.818 6 S CB 0.824 64.032 63.200 0.013 0.000 1.130 6 S HN -0.115 nan 8.310 nan 0.000 0.476 7 V N -0.985 118.893 119.914 -0.060 0.000 2.667 7 V HA 0.249 4.368 4.120 -0.001 0.000 0.252 7 V C 2.488 178.518 176.094 -0.107 0.000 1.065 7 V CA 1.773 64.000 62.300 -0.123 0.000 1.083 7 V CB -1.740 30.036 31.823 -0.079 0.000 0.692 7 V HN 1.225 nan 8.190 nan 0.000 0.468 8 A N 0.802 123.589 122.820 -0.055 0.000 1.902 8 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 8 A C 2.015 179.575 177.584 -0.041 0.000 1.181 8 A CA 1.976 53.987 52.037 -0.043 0.000 0.623 8 A CB -0.736 18.252 19.000 -0.019 0.000 0.818 8 A HN 0.605 nan 8.150 nan 0.000 0.443 9 D N -0.507 119.889 120.400 -0.006 0.000 2.144 9 D HA -0.103 4.537 4.640 -0.001 0.000 0.200 9 D C 1.877 178.178 176.300 0.002 0.000 0.978 9 D CA 1.178 55.218 54.000 0.067 0.000 0.833 9 D CB -0.226 40.674 40.800 0.167 0.000 0.961 9 D HN 0.358 nan 8.370 nan 0.000 0.470 10 L N 1.491 122.556 121.223 -0.264 0.000 1.994 10 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 10 L C 2.327 178.943 176.870 -0.422 0.000 1.071 10 L CA 1.839 56.219 54.840 -0.765 0.000 0.745 10 L CB -0.729 40.829 42.059 -0.835 0.000 0.892 10 L HN -0.057 nan 8.230 nan 0.000 0.431 11 A N -0.484 122.189 122.820 -0.246 0.000 1.917 11 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 11 A C 2.369 179.888 177.584 -0.109 0.000 1.182 11 A CA 1.980 53.926 52.037 -0.152 0.000 0.633 11 A CB -1.238 17.702 19.000 -0.100 0.000 0.819 11 A HN 0.587 nan 8.150 nan 0.000 0.448 12 A N -0.949 121.825 122.820 -0.078 0.000 2.168 12 A HA 0.366 4.685 4.320 -0.001 0.000 0.215 12 A C 2.029 179.599 177.584 -0.024 0.000 1.152 12 A CA 1.431 53.447 52.037 -0.036 0.000 0.716 12 A CB -0.533 18.462 19.000 -0.007 0.000 0.794 12 A HN 1.067 nan 8.150 nan 0.000 0.465 13 A N -0.656 122.136 122.820 -0.047 0.000 2.308 13 A HA 0.624 4.943 4.320 -0.001 0.000 0.217 13 A C 1.202 178.742 177.584 -0.073 0.000 1.216 13 A CA 0.484 52.514 52.037 -0.012 0.000 0.864 13 A CB -0.762 18.311 19.000 0.122 0.000 0.902 13 A HN 0.974 nan 8.150 nan 0.000 0.499 14 A N -0.642 122.119 122.820 -0.099 0.000 2.584 14 A HA 0.400 4.719 4.320 -0.001 0.000 0.239 14 A C 1.691 179.242 177.584 -0.055 0.000 1.043 14 A CA 0.978 52.962 52.037 -0.089 0.000 0.756 14 A CB -0.615 18.339 19.000 -0.077 0.000 0.963 14 A HN 1.984 nan 8.150 nan 0.000 0.511 15 G N 1.751 110.519 108.800 -0.052 0.000 2.279 15 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.223 15 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.223 15 G C 0.143 175.026 174.900 -0.028 0.000 1.015 15 G CA 0.345 45.425 45.100 -0.034 0.000 0.621 15 G HN 0.881 nan 8.290 nan 0.000 0.506 16 E N 1.474 121.657 120.200 -0.027 0.000 2.366 16 E HA 0.418 4.767 4.350 -0.001 0.000 0.266 16 E C 0.236 176.828 176.600 -0.014 0.000 1.051 16 E CA -0.359 56.033 56.400 -0.012 0.000 0.884 16 E CB 0.674 30.380 29.700 0.010 0.000 1.006 16 E HN 0.331 nan 8.360 nan 0.000 0.417 17 K N 0.801 121.197 120.400 -0.006 0.000 2.485 17 K HA -0.007 4.312 4.320 -0.001 0.000 0.277 17 K C 0.571 177.175 176.600 0.006 0.000 0.990 17 K CA 0.021 56.307 56.287 -0.001 0.000 0.994 17 K CB 0.511 33.010 32.500 -0.002 0.000 0.906 17 K HN 0.350 nan 8.250 nan 0.000 0.488 18 V N -1.154 118.769 119.914 0.015 0.000 3.253 18 V HA 0.427 4.546 4.120 -0.001 0.000 0.320 18 V C 0.527 176.683 176.094 0.104 0.000 1.442 18 V CA 0.237 62.559 62.300 0.037 0.000 1.097 18 V CB -0.298 31.466 31.823 -0.098 0.000 1.008 18 V HN 1.032 nan 8.190 nan 0.000 0.463 19 G N 0.198 109.034 108.800 0.061 0.000 2.318 19 G HA2 0.167 4.126 3.960 -0.001 0.000 0.367 19 G HA3 0.167 4.126 3.960 -0.001 0.000 0.367 19 G C -1.212 173.699 174.900 0.019 0.000 1.260 19 G CA -0.103 45.022 45.100 0.041 0.000 1.055 19 G HN 0.701 nan 8.290 nan 0.000 0.484 20 Q N -0.370 119.424 119.800 -0.011 0.000 2.284 20 Q HA 0.591 4.930 4.340 -0.001 0.000 0.269 20 Q C 0.412 176.365 176.000 -0.078 0.000 1.026 20 Q CA -0.057 55.710 55.803 -0.060 0.000 0.831 20 Q CB 1.770 30.452 28.738 -0.095 0.000 1.322 20 Q HN 1.489 nan 8.270 nan 0.000 0.419 21 S N 2.573 118.214 115.700 -0.099 0.000 2.617 21 S HA 0.258 4.728 4.470 -0.001 0.000 0.259 21 S C 0.057 174.565 174.600 -0.153 0.000 1.301 21 S CA -0.469 57.674 58.200 -0.095 0.000 0.984 21 S CB 0.643 63.797 63.200 -0.078 0.000 0.954 21 S HN 0.605 nan 8.310 nan 0.000 0.572 22 D N -0.158 120.184 120.400 -0.097 0.000 2.377 22 D HA 0.238 4.877 4.640 -0.001 0.000 0.245 22 D C -0.369 175.867 176.300 -0.106 0.000 1.196 22 D CA -0.305 53.642 54.000 -0.089 0.000 0.962 22 D CB 0.174 40.983 40.800 0.016 0.000 1.127 22 D HN 0.677 nan 8.370 nan 0.000 0.471 23 W N -0.084 121.222 121.300 0.011 0.000 2.193 23 W HA 0.302 4.961 4.660 -0.001 0.000 0.338 23 W C -0.050 176.474 176.519 0.009 0.000 1.310 23 W CA -0.328 57.023 57.345 0.009 0.000 1.243 23 W CB 0.387 29.851 29.460 0.007 0.000 1.165 23 W HN -0.147 nan 8.180 nan 0.000 0.566 24 V N 2.714 122.792 119.914 0.274 0.000 2.735 24 V HA 0.410 4.530 4.120 -0.001 0.000 0.310 24 V C -0.064 176.118 176.094 0.147 0.000 1.061 24 V CA -1.010 61.387 62.300 0.161 0.000 0.913 24 V CB 2.075 33.957 31.823 0.097 0.000 1.005 24 V HN 0.431 nan 8.190 nan 0.000 0.428 25 T N 5.397 120.006 114.554 0.090 0.000 2.799 25 T HA 0.503 4.852 4.350 -0.001 0.000 0.286 25 T C -0.122 174.600 174.700 0.036 0.000 0.973 25 T CA -0.264 61.868 62.100 0.054 0.000 1.035 25 T CB 0.663 69.549 68.868 0.030 0.000 0.932 25 T HN 0.291 nan 8.240 nan 0.000 0.469 26 I N 4.836 125.419 120.570 0.022 0.000 2.352 26 I HA 0.216 4.385 4.170 -0.001 0.000 0.290 26 I C 1.246 177.365 176.117 0.004 0.000 1.036 26 I CA -0.286 61.017 61.300 0.005 0.000 1.336 26 I CB 0.265 38.258 38.000 -0.013 0.000 1.407 26 I HN 0.714 nan 8.210 nan 0.000 0.497 27 T N 2.258 116.818 114.554 0.010 0.000 2.918 27 T HA 0.290 4.639 4.350 -0.001 0.000 0.286 27 T C 0.670 175.384 174.700 0.024 0.000 1.026 27 T CA -0.658 61.452 62.100 0.017 0.000 1.031 27 T CB 2.348 71.230 68.868 0.022 0.000 1.046 27 T HN 0.450 nan 8.240 nan 0.000 0.479 28 Q N 0.738 120.555 119.800 0.029 0.000 2.170 28 Q HA -0.153 4.186 4.340 -0.001 0.000 0.203 28 Q C 2.174 178.208 176.000 0.056 0.000 0.976 28 Q CA 2.070 57.899 55.803 0.042 0.000 0.858 28 Q CB -0.218 28.545 28.738 0.043 0.000 0.907 28 Q HN 0.864 nan 8.270 nan 0.000 0.433 29 E N -0.020 120.209 120.200 0.048 0.000 2.150 29 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 29 E C 1.431 178.067 176.600 0.060 0.000 0.985 29 E CA 1.406 57.838 56.400 0.053 0.000 0.814 29 E CB -0.278 29.447 29.700 0.042 0.000 0.752 29 E HN 0.575 nan 8.360 nan 0.000 0.466 30 E N 0.869 121.100 120.200 0.053 0.000 2.072 30 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 30 E C 2.335 178.989 176.600 0.090 0.000 0.985 30 E CA 1.287 57.723 56.400 0.060 0.000 0.801 30 E CB 0.040 29.761 29.700 0.035 0.000 0.750 30 E HN 0.080 nan 8.360 nan 0.000 0.452 31 V N 2.105 122.069 119.914 0.085 0.000 2.295 31 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 31 V C 1.812 178.030 176.094 0.207 0.000 1.049 31 V CA 1.812 64.198 62.300 0.142 0.000 1.024 31 V CB -0.540 31.344 31.823 0.102 0.000 0.648 31 V HN 0.265 nan 8.190 nan 0.000 0.447 32 N N 0.247 119.038 118.700 0.151 0.000 2.120 32 N HA -0.109 4.630 4.740 -0.001 0.000 0.188 32 N C 1.776 177.355 175.510 0.114 0.000 1.024 32 N CA 1.336 54.474 53.050 0.146 0.000 0.852 32 N CB -0.540 38.020 38.487 0.121 0.000 1.003 32 N HN 0.382 nan 8.380 nan 0.000 0.424 33 L N -0.612 120.667 121.223 0.093 0.000 2.042 33 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 33 L C 2.149 179.034 176.870 0.025 0.000 1.076 33 L CA 1.063 55.938 54.840 0.058 0.000 0.749 33 L CB -0.421 41.673 42.059 0.058 0.000 0.893 33 L HN 0.082 nan 8.230 nan 0.000 0.432 34 F N 0.515 120.400 119.950 -0.110 0.000 2.134 34 F HA -0.219 4.307 4.527 -0.002 0.000 0.299 34 F C 2.452 178.036 175.800 -0.360 0.000 1.097 34 F CA 1.277 59.133 58.000 -0.241 0.000 1.264 34 F CB -0.199 38.617 39.000 -0.308 0.000 1.001 34 F HN 0.002 nan 8.300 nan 0.000 0.479 35 A N 0.004 122.732 122.820 -0.154 0.000 1.877 35 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 35 A C 1.969 179.226 177.584 -0.545 0.000 1.186 35 A CA 2.066 53.876 52.037 -0.379 0.000 0.620 35 A CB -1.010 17.882 19.000 -0.181 0.000 0.822 35 A HN 0.423 nan 8.150 nan 0.000 0.443 36 D N 0.054 120.357 120.400 -0.162 0.000 2.117 36 D HA -0.043 4.596 4.640 -0.001 0.000 0.197 36 D C 2.208 178.457 176.300 -0.085 0.000 0.987 36 D CA 1.519 55.543 54.000 0.040 0.000 0.829 36 D CB -0.447 40.407 40.800 0.091 0.000 0.961 36 D HN 0.435 nan 8.370 nan 0.000 0.460 37 A N 0.346 123.044 122.820 -0.204 0.000 1.898 37 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 37 A C 2.255 179.649 177.584 -0.317 0.000 1.181 37 A CA 2.406 54.290 52.037 -0.254 0.000 0.620 37 A CB -0.586 18.218 19.000 -0.325 0.000 0.819 37 A HN 0.380 nan 8.150 nan 0.000 0.442 38 T N -5.604 108.675 114.554 -0.459 0.000 3.001 38 T HA 0.427 4.776 4.350 -0.001 0.000 0.251 38 T C 1.343 175.890 174.700 -0.254 0.000 1.040 38 T CA 1.089 62.926 62.100 -0.437 0.000 0.985 38 T CB 0.364 68.808 68.868 -0.706 0.000 1.011 38 T HN 1.721 nan 8.240 nan 0.000 0.509 39 G N 1.638 110.317 108.800 -0.201 0.000 2.143 39 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.249 39 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.249 39 G C -0.224 174.669 174.900 -0.011 0.000 0.981 39 G CA 0.109 45.193 45.100 -0.026 0.000 0.665 39 G HN 0.694 nan 8.290 nan 0.000 0.528 40 D N 0.285 120.599 120.400 -0.142 0.000 2.467 40 D HA 0.467 5.106 4.640 -0.001 0.000 0.220 40 D C 0.498 176.825 176.300 0.044 0.000 1.103 40 D CA -0.649 53.386 54.000 0.058 0.000 0.886 40 D CB -0.085 40.827 40.800 0.187 0.000 1.025 40 D HN 0.425 nan 8.370 nan 0.000 0.514 41 H N 1.534 120.736 119.070 0.221 0.000 2.577 41 H HA 0.168 4.723 4.556 -0.001 0.000 0.306 41 H C 0.368 175.825 175.328 0.215 0.000 1.109 41 H CA -0.377 55.804 56.048 0.221 0.000 1.063 41 H CB 0.043 29.895 29.762 0.150 0.000 1.535 41 H HN 0.322 nan 8.280 nan 0.000 0.532 42 Q N 1.464 121.440 119.800 0.294 0.000 2.330 42 Q HA -0.092 4.247 4.340 -0.001 0.000 0.279 42 Q C 0.985 177.014 176.000 0.048 0.000 1.024 42 Q CA -0.352 55.542 55.803 0.152 0.000 0.900 42 Q CB 0.575 29.313 28.738 0.000 0.000 1.221 42 Q HN 0.774 nan 8.270 nan 0.000 0.396 43 W N 6.307 127.620 121.300 0.022 0.000 2.308 43 W HA -0.266 4.394 4.660 -0.000 0.000 0.301 43 W C 1.123 177.602 176.519 -0.067 0.000 1.220 43 W CA 1.480 58.826 57.345 0.001 0.000 1.240 43 W CB -0.949 28.515 29.460 0.006 0.000 1.142 43 W HN 0.794 nan 8.180 nan 0.000 0.521 44 I N -1.200 118.801 120.570 -0.949 0.000 2.530 44 I HA -0.287 3.882 4.170 -0.001 0.000 0.257 44 I C 2.324 178.048 176.117 -0.655 0.000 1.179 44 I CA 1.850 62.569 61.300 -0.967 0.000 1.440 44 I CB -0.915 36.388 38.000 -1.161 0.000 1.087 44 I HN -0.070 nan 8.210 nan 0.000 0.440 45 H N 1.095 119.988 119.070 -0.295 0.000 2.476 45 H HA 0.225 4.781 4.556 -0.001 0.000 0.292 45 H C 2.127 177.407 175.328 -0.080 0.000 1.019 45 H CA 1.729 57.609 56.048 -0.280 0.000 1.330 45 H CB 0.491 29.919 29.762 -0.558 0.000 1.451 45 H HN 0.503 nan 8.280 nan 0.000 0.535 46 V N -2.038 117.945 119.914 0.114 0.000 3.398 46 V HA 0.250 4.370 4.120 -0.001 0.000 0.298 46 V C -0.029 176.158 176.094 0.154 0.000 1.496 46 V CA -0.161 62.236 62.300 0.162 0.000 1.044 46 V CB 1.144 33.109 31.823 0.237 0.000 0.880 46 V HN -0.021 nan 8.190 nan 0.000 0.443 47 D N 1.465 121.965 120.400 0.166 0.000 2.462 47 D HA 0.434 5.073 4.640 -0.001 0.000 0.249 47 D C -1.988 174.408 176.300 0.160 0.000 1.117 47 D CA -1.817 52.287 54.000 0.173 0.000 0.900 47 D CB 2.261 43.202 40.800 0.235 0.000 1.039 47 D HN 0.102 nan 8.370 nan 0.000 0.516 48 P HA -0.124 nan 4.420 nan 0.000 0.216 48 P C 0.823 178.180 177.300 0.095 0.000 1.150 48 P CA 1.101 64.257 63.100 0.093 0.000 0.837 48 P CB 0.665 32.405 31.700 0.068 0.000 0.786 49 E N -0.665 119.584 120.200 0.082 0.000 2.028 49 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 49 E C 2.173 178.814 176.600 0.070 0.000 0.988 49 E CA 1.115 57.551 56.400 0.060 0.000 0.799 49 E CB -0.604 29.116 29.700 0.033 0.000 0.755 49 E HN 0.141 nan 8.360 nan 0.000 0.447 50 R N 0.148 120.702 120.500 0.090 0.000 2.081 50 R HA -0.032 4.307 4.340 -0.001 0.000 0.235 50 R C 2.301 178.783 176.300 0.304 0.000 1.131 50 R CA 1.195 57.335 56.100 0.067 0.000 0.960 50 R CB -0.385 29.912 30.300 -0.005 0.000 0.856 50 R HN 0.182 nan 8.270 nan 0.000 0.436 51 A N 1.107 124.173 122.820 0.410 0.000 1.933 51 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 51 A C 2.325 180.059 177.584 0.250 0.000 1.175 51 A CA 1.671 53.940 52.037 0.387 0.000 0.628 51 A CB -0.569 18.547 19.000 0.193 0.000 0.814 51 A HN 0.409 nan 8.150 nan 0.000 0.444 52 A N -0.528 122.389 122.820 0.162 0.000 2.019 52 A HA 0.218 4.537 4.320 -0.001 0.000 0.219 52 A C 2.228 179.867 177.584 0.091 0.000 1.164 52 A CA 1.823 53.923 52.037 0.104 0.000 0.644 52 A CB -0.605 18.437 19.000 0.070 0.000 0.805 52 A HN 1.067 nan 8.150 nan 0.000 0.449 53 A N -0.754 122.124 122.820 0.097 0.000 2.238 53 A HA 0.491 4.810 4.320 -0.001 0.000 0.210 53 A C 1.368 179.004 177.584 0.086 0.000 1.179 53 A CA 0.719 52.788 52.037 0.053 0.000 0.827 53 A CB -0.575 18.422 19.000 -0.005 0.000 0.856 53 A HN 0.644 nan 8.150 nan 0.000 0.488 54 G N -0.361 108.567 108.800 0.214 0.000 2.557 54 G HA2 0.428 4.388 3.960 -0.001 0.000 0.292 54 G HA3 0.428 4.388 3.960 -0.001 0.000 0.292 54 G C -1.011 173.926 174.900 0.061 0.000 1.237 54 G CA -0.712 44.563 45.100 0.292 0.000 0.978 54 G HN 0.072 nan 8.290 nan 0.000 0.498 55 P HA -0.040 nan 4.420 nan 0.000 0.225 55 P C 0.838 177.919 177.300 -0.366 0.000 1.148 55 P CA 0.974 63.886 63.100 -0.314 0.000 0.779 55 P CB 0.091 31.476 31.700 -0.525 0.000 0.780 56 F N -0.505 119.439 119.950 -0.011 0.000 2.698 56 F HA 0.331 4.857 4.527 -0.001 0.000 0.295 56 F C 2.165 177.957 175.800 -0.013 0.000 1.124 56 F CA 0.792 58.770 58.000 -0.036 0.000 1.426 56 F CB -0.906 38.039 39.000 -0.092 0.000 1.120 56 F HN 0.063 nan 8.300 nan 0.000 0.583 57 G N -0.288 108.596 108.800 0.141 0.000 2.267 57 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.257 57 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.257 57 G C 0.546 175.503 174.900 0.095 0.000 0.998 57 G CA 0.598 45.756 45.100 0.097 0.000 0.620 57 G HN 0.562 nan 8.290 nan 0.000 0.529 58 T N -0.629 113.991 114.554 0.109 0.000 2.718 58 T HA 0.577 4.926 4.350 -0.001 0.000 0.306 58 T C 0.212 174.944 174.700 0.054 0.000 1.485 58 T CA 0.970 63.114 62.100 0.073 0.000 0.997 58 T CB 0.808 69.702 68.868 0.043 0.000 1.504 58 T HN 1.154 nan 8.240 nan 0.000 0.497 59 T N 1.527 116.095 114.554 0.023 0.000 2.926 59 T HA 0.569 4.918 4.350 -0.001 0.000 0.307 59 T C 0.515 175.161 174.700 -0.090 0.000 1.059 59 T CA -0.475 61.606 62.100 -0.031 0.000 1.122 59 T CB -0.295 68.572 68.868 -0.002 0.000 0.972 59 T HN 0.730 nan 8.240 nan 0.000 0.545 60 I N -0.993 119.463 120.570 -0.189 0.000 2.797 60 I HA 0.828 4.998 4.170 -0.001 0.000 0.307 60 I C 0.218 176.262 176.117 -0.122 0.000 1.033 60 I CA -1.849 59.310 61.300 -0.236 0.000 1.071 60 I CB 1.554 39.245 38.000 -0.515 0.000 1.255 60 I HN 0.815 nan 8.210 nan 0.000 0.445 61 A N 2.367 125.091 122.820 -0.159 0.000 2.406 61 A HA 0.294 4.613 4.320 -0.001 0.000 0.243 61 A C -0.447 176.951 177.584 -0.309 0.000 1.082 61 A CA -0.020 51.904 52.037 -0.189 0.000 0.786 61 A CB -0.413 18.471 19.000 -0.194 0.000 1.029 61 A HN 0.828 nan 8.150 nan 0.000 0.495 62 H N 0.376 119.095 119.070 -0.585 0.000 2.803 62 H HA 0.299 4.854 4.556 -0.001 0.000 0.330 62 H C 1.673 176.627 175.328 -0.622 0.000 1.057 62 H CA 1.019 56.630 56.048 -0.728 0.000 1.458 62 H CB 0.928 30.281 29.762 -0.682 0.000 1.470 62 H HN 0.749 nan 8.280 nan 0.000 0.560 63 G N 3.387 111.818 108.800 -0.615 0.000 2.440 63 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 63 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 63 G C 0.360 174.754 174.900 -0.844 0.000 1.154 63 G CA 0.377 44.757 45.100 -1.200 0.000 0.767 63 G HN 0.319 nan 8.290 nan 0.000 0.552 67 L N 2.783 124.109 121.223 0.172 0.000 2.046 67 L HA 0.288 4.628 4.340 -0.001 0.000 0.208 67 L C 2.439 179.395 176.870 0.144 0.000 1.077 67 L CA 2.587 57.570 54.840 0.238 0.000 0.747 67 L CB -0.714 41.586 42.059 0.402 0.000 0.896 67 L HN 0.381 nan 8.230 nan 0.000 0.432 68 A N -1.129 121.763 122.820 0.121 0.000 2.172 68 A HA -0.040 4.279 4.320 -0.001 0.000 0.216 68 A C 2.101 179.720 177.584 0.058 0.000 1.154 68 A CA 1.058 53.159 52.037 0.107 0.000 0.701 68 A CB -0.800 18.307 19.000 0.178 0.000 0.789 68 A HN 0.511 nan 8.150 nan 0.000 0.465 69 L N -0.943 120.298 121.223 0.031 0.000 2.552 69 L HA -0.058 4.281 4.340 -0.001 0.000 0.227 69 L C 1.989 178.878 176.870 0.032 0.000 1.146 69 L CA -0.137 54.717 54.840 0.022 0.000 0.858 69 L CB -0.385 41.678 42.059 0.006 0.000 0.969 69 L HN 0.283 nan 8.230 nan 0.000 0.451 70 L N 0.522 121.773 121.223 0.046 0.000 1.990 70 L HA -0.165 4.175 4.340 -0.001 0.000 0.213 70 L C -0.155 176.737 176.870 0.036 0.000 1.072 70 L CA 2.423 57.291 54.840 0.046 0.000 0.755 70 L CB -1.771 40.323 42.059 0.058 0.000 0.889 70 L HN 0.143 nan 8.230 nan 0.000 0.432 71 P HA -0.214 nan 4.420 nan 0.000 0.214 71 P C 1.708 179.014 177.300 0.010 0.000 1.163 71 P CA 1.451 64.555 63.100 0.006 0.000 0.889 71 P CB -0.099 31.595 31.700 -0.010 0.000 0.790 72 R N -0.038 120.469 120.500 0.011 0.000 2.094 72 R HA -0.164 4.175 4.340 -0.001 0.000 0.239 72 R C 2.219 178.552 176.300 0.055 0.000 1.137 72 R CA 1.755 57.871 56.100 0.026 0.000 0.943 72 R CB -1.041 29.271 30.300 0.020 0.000 0.850 72 R HN 0.144 nan 8.270 nan 0.000 0.433 73 L N 0.262 121.505 121.223 0.034 0.000 2.056 73 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 73 L C 2.678 179.557 176.870 0.015 0.000 1.078 73 L CA 1.491 56.345 54.840 0.022 0.000 0.749 73 L CB -0.465 41.602 42.059 0.013 0.000 0.901 73 L HN 0.318 nan 8.230 nan 0.000 0.433 74 Q N -1.105 118.701 119.800 0.010 0.000 2.167 74 Q HA -0.243 4.097 4.340 -0.001 0.000 0.202 74 Q C 2.085 177.973 176.000 -0.187 0.000 0.970 74 Q CA 1.336 57.109 55.803 -0.050 0.000 0.855 74 Q CB -0.225 28.497 28.738 -0.026 0.000 0.911 74 Q HN 0.471 nan 8.270 nan 0.000 0.438 75 H N 0.687 119.647 119.070 -0.184 0.000 2.387 75 H HA -0.048 4.508 4.556 -0.001 0.000 0.299 75 H C 0.541 175.805 175.328 -0.107 0.000 1.099 75 H CA 1.135 57.084 56.048 -0.166 0.000 1.315 75 H CB 0.220 29.929 29.762 -0.089 0.000 1.380 75 H HN 0.200 nan 8.280 nan 0.000 0.513 79 T N -0.530 114.144 114.554 0.200 0.000 2.896 79 T HA 0.813 5.162 4.350 -0.001 0.000 0.297 79 T C -1.768 173.131 174.700 0.332 0.000 1.108 79 T CA -0.877 61.317 62.100 0.157 0.000 1.004 79 T CB 1.677 70.563 68.868 0.030 0.000 1.159 79 T HN 0.996 nan 8.240 nan 0.000 0.499 80 V N 2.173 122.222 119.914 0.225 0.000 2.444 80 V HA 0.474 4.593 4.120 -0.001 0.000 0.294 80 V C 0.187 176.337 176.094 0.093 0.000 1.022 80 V CA -1.012 61.371 62.300 0.138 0.000 0.850 80 V CB 1.487 33.221 31.823 -0.150 0.000 0.992 80 V HN 0.883 nan 8.190 nan 0.000 0.426 81 K N 2.240 122.692 120.400 0.087 0.000 2.138 81 K HA 0.513 4.833 4.320 -0.001 0.000 0.251 81 K C 1.190 177.818 176.600 0.047 0.000 1.015 81 K CA 0.460 56.785 56.287 0.063 0.000 0.917 81 K CB 0.853 33.384 32.500 0.051 0.000 1.021 81 K HN 1.127 nan 8.250 nan 0.000 0.485 82 G N -0.223 108.604 108.800 0.046 0.000 2.160 82 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.251 82 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.251 82 G C -0.097 174.833 174.900 0.049 0.000 1.008 82 G CA 0.384 45.507 45.100 0.039 0.000 0.724 82 G HN 0.491 nan 8.290 nan 0.000 0.514 83 V N -3.120 116.837 119.914 0.071 0.000 2.417 83 V HA 0.702 4.821 4.120 -0.001 0.000 0.291 83 V C 1.250 177.397 176.094 0.089 0.000 1.024 83 V CA -0.464 61.898 62.300 0.103 0.000 0.861 83 V CB 1.662 33.594 31.823 0.183 0.000 0.985 83 V HN 0.107 nan 8.190 nan 0.000 0.436 84 K N 2.929 123.374 120.400 0.074 0.000 2.031 84 K HA 0.162 4.481 4.320 -0.001 0.000 0.205 84 K C 0.170 176.802 176.600 0.053 0.000 1.049 84 K CA 1.693 58.012 56.287 0.053 0.000 0.939 84 K CB -0.065 32.460 32.500 0.040 0.000 0.717 84 K HN 0.840 nan 8.250 nan 0.000 0.438 85 L N -4.537 116.722 121.223 0.060 0.000 2.540 85 L HA 0.662 5.002 4.340 -0.001 0.000 0.256 85 L C -1.600 175.291 176.870 0.035 0.000 1.001 85 L CA -1.105 53.759 54.840 0.040 0.000 0.843 85 L CB 1.907 43.974 42.059 0.014 0.000 1.436 85 L HN -0.153 nan 8.230 nan 0.000 0.410 86 A N 1.886 124.695 122.820 -0.018 0.000 2.343 86 A HA 0.896 5.216 4.320 -0.001 0.000 0.316 86 A C -1.106 176.399 177.584 -0.131 0.000 1.104 86 A CA -0.448 51.496 52.037 -0.154 0.000 0.768 86 A CB 1.187 20.048 19.000 -0.233 0.000 1.213 86 A HN 0.979 nan 8.150 nan 0.000 0.456 87 I N 2.073 122.556 120.570 -0.146 0.000 2.582 87 I HA 0.310 4.479 4.170 -0.001 0.000 0.292 87 I C -0.542 175.540 176.117 -0.058 0.000 1.066 87 I CA -0.780 60.476 61.300 -0.073 0.000 1.053 87 I CB 1.704 39.687 38.000 -0.028 0.000 1.241 87 I HN 0.704 nan 8.210 nan 0.000 0.421 88 N N 5.578 124.256 118.700 -0.036 0.000 2.414 88 N HA -0.134 4.605 4.740 -0.001 0.000 0.268 88 N C 0.021 175.553 175.510 0.037 0.000 1.286 88 N CA 0.770 53.816 53.050 -0.007 0.000 0.896 88 N CB 0.292 38.770 38.487 -0.016 0.000 1.093 88 N HN 0.672 nan 8.380 nan 0.000 0.480 89 Y N 3.653 123.920 120.300 -0.055 0.000 2.503 89 Y HA 0.268 4.817 4.550 -0.001 0.000 0.278 89 Y C 1.144 177.031 175.900 -0.022 0.000 1.111 89 Y CA 1.162 59.239 58.100 -0.039 0.000 1.270 89 Y CB 0.143 38.580 38.460 -0.038 0.000 1.063 89 Y HN 0.635 nan 8.280 nan 0.000 0.548 90 G N -0.121 108.682 108.800 0.005 0.000 2.350 90 G HA2 0.237 4.196 3.960 -0.001 0.000 0.282 90 G HA3 0.237 4.196 3.960 -0.001 0.000 0.282 90 G C -2.413 172.507 174.900 0.034 0.000 1.314 90 G CA -0.732 44.340 45.100 -0.047 0.000 0.915 90 G HN 0.008 nan 8.290 nan 0.000 0.499 91 L N 0.959 122.197 121.223 0.025 0.000 2.388 91 L HA 0.581 4.920 4.340 -0.001 0.000 0.264 91 L C 0.099 176.988 176.870 0.031 0.000 0.998 91 L CA -0.945 53.918 54.840 0.038 0.000 0.817 91 L CB 1.685 43.770 42.059 0.043 0.000 1.338 91 L HN 0.718 nan 8.230 nan 0.000 0.414 92 N N 0.833 119.548 118.700 0.027 0.000 2.586 92 N HA 0.184 4.923 4.740 -0.001 0.000 0.275 92 N C -0.043 175.466 175.510 -0.002 0.000 1.314 92 N CA -0.507 52.553 53.050 0.017 0.000 0.820 92 N CB 0.158 38.657 38.487 0.020 0.000 1.138 92 N HN 0.390 nan 8.380 nan 0.000 0.410 93 K N 1.245 121.636 120.400 -0.016 0.000 2.412 93 K HA 0.255 4.574 4.320 -0.001 0.000 0.281 93 K C -1.187 175.365 176.600 -0.080 0.000 1.027 93 K CA 0.069 56.332 56.287 -0.040 0.000 0.989 93 K CB 0.260 32.737 32.500 -0.038 0.000 0.935 93 K HN 0.096 nan 8.250 nan 0.000 0.475 94 V N 5.350 125.188 119.914 -0.128 0.000 2.638 94 V HA 0.514 4.633 4.120 -0.001 0.000 0.306 94 V C -0.537 175.332 176.094 -0.376 0.000 1.052 94 V CA -0.998 61.141 62.300 -0.268 0.000 0.885 94 V CB 1.835 33.481 31.823 -0.296 0.000 0.999 94 V HN 0.790 nan 8.190 nan 0.000 0.424 95 R N 2.817 123.030 120.500 -0.478 0.000 2.771 95 R HA 0.593 4.932 4.340 -0.001 0.000 0.274 95 R C -1.746 174.212 176.300 -0.569 0.000 0.987 95 R CA -0.630 55.222 56.100 -0.413 0.000 0.908 95 R CB 2.232 32.427 30.300 -0.176 0.000 1.213 95 R HN 0.581 nan 8.270 nan 0.000 0.468 96 F N 1.887 121.806 119.950 -0.051 0.000 2.449 96 F HA 0.356 4.882 4.527 -0.001 0.000 0.344 96 F C -1.383 174.392 175.800 -0.042 0.000 1.180 96 F CA -1.884 56.080 58.000 -0.061 0.000 1.209 96 F CB 1.149 40.088 39.000 -0.101 0.000 1.440 96 F HN 0.310 nan 8.300 nan 0.000 0.526 97 P HA -0.022 nan 4.420 nan 0.000 0.220 97 P C 0.022 177.363 177.300 0.069 0.000 1.148 97 P CA 0.832 63.969 63.100 0.062 0.000 0.803 97 P CB 0.488 32.207 31.700 0.032 0.000 0.782 98 A N -1.135 121.728 122.820 0.071 0.000 2.449 98 A HA 0.645 4.964 4.320 -0.001 0.000 0.302 98 A C -2.878 174.711 177.584 0.009 0.000 1.048 98 A CA -1.695 50.371 52.037 0.049 0.000 0.708 98 A CB 0.709 19.736 19.000 0.046 0.000 1.274 98 A HN -0.177 nan 8.150 nan 0.000 0.410 99 P HA 0.376 nan 4.420 nan 0.000 0.272 99 P C -0.755 176.470 177.300 -0.126 0.000 1.230 99 P CA -0.269 62.722 63.100 -0.181 0.000 0.788 99 P CB 0.729 32.204 31.700 -0.375 0.000 0.949 100 V N 3.442 123.257 119.914 -0.164 0.000 2.293 100 V HA 0.267 4.386 4.120 -0.001 0.000 0.275 100 V C -2.216 173.803 176.094 -0.125 0.000 1.021 100 V CA -1.854 60.383 62.300 -0.104 0.000 0.815 100 V CB 0.959 32.730 31.823 -0.087 0.000 1.025 100 V HN 0.520 nan 8.190 nan 0.000 0.448 101 P HA 0.096 nan 4.420 nan 0.000 0.268 101 P C 0.016 177.284 177.300 -0.053 0.000 1.204 101 P CA 0.027 63.084 63.100 -0.072 0.000 0.768 101 P CB 0.611 32.290 31.700 -0.034 0.000 0.842 102 V N 3.365 123.251 119.914 -0.047 0.000 2.694 102 V HA 0.194 4.313 4.120 -0.001 0.000 0.306 102 V C 1.711 177.795 176.094 -0.016 0.000 1.054 102 V CA 2.236 64.521 62.300 -0.025 0.000 1.161 102 V CB -0.308 31.509 31.823 -0.010 0.000 0.916 102 V HN 1.048 nan 8.190 nan 0.000 0.490 103 G N 3.577 112.370 108.800 -0.012 0.000 2.258 103 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.233 103 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.233 103 G C 0.436 175.321 174.900 -0.026 0.000 1.006 103 G CA 0.309 45.400 45.100 -0.015 0.000 0.620 103 G HN 1.307 nan 8.290 nan 0.000 0.511 104 S N 0.331 116.015 115.700 -0.026 0.000 2.614 104 S HA 0.739 5.208 4.470 -0.001 0.000 0.265 104 S C 0.303 174.893 174.600 -0.015 0.000 1.303 104 S CA -0.227 57.952 58.200 -0.035 0.000 1.000 104 S CB 1.405 64.590 63.200 -0.025 0.000 0.935 104 S HN 0.598 nan 8.310 nan 0.000 0.551 105 R N 0.104 120.583 120.500 -0.034 0.000 2.664 105 R HA 0.699 5.038 4.340 -0.001 0.000 0.286 105 R C -0.617 175.851 176.300 0.281 0.000 0.967 105 R CA -0.881 55.260 56.100 0.068 0.000 0.933 105 R CB 1.790 32.032 30.300 -0.098 0.000 1.146 105 R HN 0.702 nan 8.270 nan 0.000 0.468 106 V N -0.721 119.434 119.914 0.402 0.000 3.001 106 V HA 0.777 4.896 4.120 -0.001 0.000 0.314 106 V C -0.615 175.643 176.094 0.274 0.000 1.099 106 V CA -1.056 61.467 62.300 0.372 0.000 0.989 106 V CB 2.256 34.173 31.823 0.157 0.000 1.040 106 V HN 0.857 nan 8.190 nan 0.000 0.434 107 R N 1.334 121.813 120.500 -0.036 0.000 2.680 107 R HA 0.852 5.191 4.340 -0.001 0.000 0.269 107 R C -1.263 174.913 176.300 -0.206 0.000 1.026 107 R CA 0.058 55.957 56.100 -0.335 0.000 0.889 107 R CB 2.228 31.884 30.300 -1.073 0.000 1.241 107 R HN 1.438 nan 8.270 nan 0.000 0.463 108 A N 1.078 123.800 122.820 -0.163 0.000 2.413 108 A HA 0.713 5.032 4.320 -0.001 0.000 0.307 108 A C -1.055 176.479 177.584 -0.084 0.000 1.087 108 A CA -0.654 51.330 52.037 -0.087 0.000 0.750 108 A CB 1.857 20.839 19.000 -0.030 0.000 1.296 108 A HN 0.718 nan 8.150 nan 0.000 0.423 109 T N -0.966 113.558 114.554 -0.049 0.000 2.861 109 T HA 0.785 5.134 4.350 -0.001 0.000 0.287 109 T C -0.362 174.344 174.700 0.010 0.000 1.003 109 T CA -0.550 61.535 62.100 -0.025 0.000 0.977 109 T CB 1.427 70.273 68.868 -0.037 0.000 0.996 109 T HN 0.587 nan 8.240 nan 0.000 0.448 110 S N 1.422 117.146 115.700 0.039 0.000 2.570 110 S HA 0.878 5.347 4.470 -0.001 0.000 0.286 110 S C -0.616 174.009 174.600 0.042 0.000 1.099 110 S CA -0.962 57.274 58.200 0.060 0.000 0.913 110 S CB 1.849 65.125 63.200 0.127 0.000 1.085 110 S HN 1.167 nan 8.310 nan 0.000 0.480 111 S N 1.224 116.939 115.700 0.024 0.000 2.548 111 S HA 0.670 5.139 4.470 -0.001 0.000 0.286 111 S C -1.026 173.566 174.600 -0.015 0.000 1.098 111 S CA -0.899 57.300 58.200 -0.001 0.000 0.930 111 S CB 0.531 63.728 63.200 -0.005 0.000 1.070 111 S HN 0.551 nan 8.310 nan 0.000 0.480 112 L N 3.567 124.759 121.223 -0.051 0.000 2.325 112 L HA 0.235 4.574 4.340 -0.001 0.000 0.284 112 L C 1.223 178.067 176.870 -0.044 0.000 1.089 112 L CA -0.566 54.233 54.840 -0.069 0.000 0.836 112 L CB 0.756 42.733 42.059 -0.137 0.000 1.184 112 L HN 0.709 nan 8.230 nan 0.000 0.444 113 V N 3.081 122.979 119.914 -0.026 0.000 2.307 113 V HA 0.009 4.128 4.120 -0.001 0.000 0.245 113 V C 1.121 177.198 176.094 -0.029 0.000 1.045 113 V CA 1.545 63.832 62.300 -0.020 0.000 1.024 113 V CB -0.429 31.389 31.823 -0.009 0.000 0.651 113 V HN 0.921 nan 8.190 nan 0.000 0.449 114 G N -1.621 107.158 108.800 -0.034 0.000 2.673 114 G HA2 0.553 4.512 3.960 -0.001 0.000 0.292 114 G HA3 0.553 4.512 3.960 -0.001 0.000 0.292 114 G C -2.061 172.809 174.900 -0.050 0.000 1.450 114 G CA -0.332 44.743 45.100 -0.040 0.000 0.837 114 G HN -0.042 nan 8.290 nan 0.000 0.505 115 V N 0.667 120.545 119.914 -0.060 0.000 2.525 115 V HA 0.508 4.627 4.120 -0.001 0.000 0.299 115 V C -0.351 175.710 176.094 -0.056 0.000 1.034 115 V CA -0.738 61.524 62.300 -0.063 0.000 0.863 115 V CB 1.664 33.426 31.823 -0.102 0.000 0.999 115 V HN 0.831 nan 8.190 nan 0.000 0.423 116 E N 2.940 123.108 120.200 -0.054 0.000 2.156 116 E HA 0.262 4.611 4.350 -0.001 0.000 0.279 116 E C -1.011 175.558 176.600 -0.052 0.000 0.965 116 E CA -0.696 55.670 56.400 -0.056 0.000 0.789 116 E CB 1.300 30.957 29.700 -0.072 0.000 1.098 116 E HN 0.745 nan 8.360 nan 0.000 0.397 117 D N 4.785 125.159 120.400 -0.044 0.000 2.346 117 D HA 0.013 4.652 4.640 -0.001 0.000 0.260 117 D C 0.375 176.653 176.300 -0.037 0.000 1.252 117 D CA 0.166 54.145 54.000 -0.036 0.000 0.895 117 D CB 0.596 41.378 40.800 -0.030 0.000 1.097 117 D HN 0.509 nan 8.370 nan 0.000 0.489 118 L N 3.264 124.466 121.223 -0.035 0.000 2.653 118 L HA 0.349 4.688 4.340 -0.001 0.000 0.231 118 L C 1.174 178.031 176.870 -0.021 0.000 1.153 118 L CA -0.066 54.752 54.840 -0.037 0.000 0.933 118 L CB -0.631 41.397 42.059 -0.051 0.000 1.175 118 L HN 0.655 nan 8.230 nan 0.000 0.473 119 G N 0.320 109.110 108.800 -0.016 0.000 2.705 119 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.686 119 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.686 119 G C 0.137 175.035 174.900 -0.004 0.000 1.285 119 G CA -0.503 44.592 45.100 -0.010 0.000 0.800 119 G HN 0.352 nan 8.290 nan 0.000 0.611 120 N N -0.858 117.841 118.700 -0.002 0.000 2.714 120 N HA -0.147 4.592 4.740 -0.001 0.000 0.250 120 N C 1.742 177.255 175.510 0.006 0.000 1.117 120 N CA 3.003 56.054 53.050 0.002 0.000 0.719 120 N CB -1.268 37.222 38.487 0.004 0.000 1.081 120 N HN 2.708 nan 8.380 nan 0.000 0.557 121 G N -2.254 106.548 108.800 0.004 0.000 2.143 121 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.249 121 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.249 121 G C 0.099 175.010 174.900 0.019 0.000 0.981 121 G CA 0.658 45.763 45.100 0.008 0.000 0.665 121 G HN 0.507 nan 8.290 nan 0.000 0.528 122 T N 0.751 115.315 114.554 0.017 0.000 2.795 122 T HA 0.639 4.988 4.350 -0.001 0.000 0.282 122 T C 0.321 175.032 174.700 0.019 0.000 0.980 122 T CA 0.223 62.340 62.100 0.029 0.000 1.012 122 T CB 2.140 71.018 68.868 0.016 0.000 0.936 122 T HN 1.407 nan 8.240 nan 0.000 0.457 123 V N 1.935 121.880 119.914 0.052 0.000 3.040 123 V HA 0.749 4.868 4.120 -0.001 0.000 0.312 123 V C -1.113 175.018 176.094 0.061 0.000 1.115 123 V CA -1.143 61.178 62.300 0.035 0.000 0.998 123 V CB 2.159 33.991 31.823 0.014 0.000 1.042 123 V HN 0.801 nan 8.190 nan 0.000 0.433 124 Q N 1.658 121.455 119.800 -0.005 0.000 2.309 124 Q HA 0.789 5.128 4.340 -0.001 0.000 0.270 124 Q C -0.698 175.296 176.000 -0.010 0.000 1.023 124 Q CA -0.474 55.300 55.803 -0.048 0.000 0.758 124 Q CB 1.811 30.430 28.738 -0.198 0.000 1.247 124 Q HN 1.361 nan 8.270 nan 0.000 0.455 125 A N 3.014 125.872 122.820 0.063 0.000 2.292 125 A HA 0.654 4.973 4.320 -0.001 0.000 0.319 125 A C -0.529 177.082 177.584 0.045 0.000 1.206 125 A CA -0.416 51.663 52.037 0.069 0.000 0.835 125 A CB 1.370 20.485 19.000 0.193 0.000 1.164 125 A HN 0.657 nan 8.150 nan 0.000 0.505 126 T N 2.180 116.744 114.554 0.017 0.000 2.767 126 T HA 0.536 4.885 4.350 -0.001 0.000 0.284 126 T C -0.331 174.385 174.700 0.025 0.000 0.973 126 T CA -0.189 61.925 62.100 0.024 0.000 0.996 126 T CB 0.893 69.767 68.868 0.011 0.000 0.927 126 T HN 0.450 nan 8.240 nan 0.000 0.456 127 V N 2.593 122.533 119.914 0.044 0.000 2.735 127 V HA 0.689 4.808 4.120 -0.001 0.000 0.310 127 V C -0.038 176.078 176.094 0.037 0.000 1.061 127 V CA -0.922 61.408 62.300 0.050 0.000 0.913 127 V CB 2.141 34.026 31.823 0.103 0.000 1.005 127 V HN 0.867 nan 8.190 nan 0.000 0.428 128 S N 2.784 118.499 115.700 0.026 0.000 2.454 128 S HA 0.753 5.223 4.470 -0.001 0.000 0.306 128 S C -0.437 174.175 174.600 0.020 0.000 1.100 128 S CA -0.271 57.937 58.200 0.014 0.000 1.087 128 S CB 1.297 64.499 63.200 0.002 0.000 1.019 128 S HN 0.821 nan 8.310 nan 0.000 0.480 129 T N 3.727 118.288 114.554 0.012 0.000 2.886 129 T HA 0.527 4.876 4.350 -0.001 0.000 0.292 129 T C -0.934 173.763 174.700 -0.006 0.000 1.012 129 T CA -0.546 61.562 62.100 0.014 0.000 0.982 129 T CB 1.761 70.646 68.868 0.029 0.000 1.018 129 T HN 0.591 nan 8.240 nan 0.000 0.451 130 T N 2.418 116.968 114.554 -0.008 0.000 2.770 130 T HA 0.503 4.852 4.350 -0.001 0.000 0.283 130 T C -0.230 174.463 174.700 -0.011 0.000 0.988 130 T CA -0.498 61.594 62.100 -0.013 0.000 0.957 130 T CB 1.007 69.867 68.868 -0.014 0.000 0.930 130 T HN 0.347 nan 8.240 nan 0.000 0.443 131 V N 4.933 124.849 119.914 0.003 0.000 2.350 131 V HA 0.328 4.448 4.120 -0.001 0.000 0.276 131 V C 0.464 176.577 176.094 0.031 0.000 1.028 131 V CA -0.820 61.488 62.300 0.013 0.000 0.860 131 V CB 0.832 32.679 31.823 0.041 0.000 0.990 131 V HN 0.919 nan 8.190 nan 0.000 0.453 132 E N 4.751 124.966 120.200 0.024 0.000 2.250 132 E HA 0.692 5.041 4.350 -0.001 0.000 0.269 132 E C -1.292 175.417 176.600 0.180 0.000 1.018 132 E CA -0.799 55.651 56.400 0.083 0.000 0.873 132 E CB 2.048 31.790 29.700 0.071 0.000 1.134 132 E HN 0.316 nan 8.360 nan 0.000 0.403 133 V N 1.751 121.781 119.914 0.192 0.000 2.435 133 V HA 0.178 4.297 4.120 -0.001 0.000 0.290 133 V C 0.189 176.417 176.094 0.224 0.000 1.030 133 V CA -0.842 61.581 62.300 0.204 0.000 0.881 133 V CB 1.163 33.043 31.823 0.096 0.000 0.983 133 V HN 0.839 nan 8.190 nan 0.000 0.445 134 E N 2.788 123.079 120.200 0.153 0.000 2.452 134 E HA 0.295 4.644 4.350 -0.001 0.000 0.261 134 E C 1.279 177.839 176.600 -0.066 0.000 0.987 134 E CA 1.112 57.432 56.400 -0.133 0.000 0.926 134 E CB 0.389 29.691 29.700 -0.662 0.000 0.934 134 E HN 1.110 nan 8.360 nan 0.000 0.452 135 G N 2.769 111.548 108.800 -0.034 0.000 2.179 135 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.260 135 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.260 135 G C 0.080 174.991 174.900 0.017 0.000 0.977 135 G CA 0.430 45.519 45.100 -0.018 0.000 0.641 135 G HN 0.654 nan 8.290 nan 0.000 0.533 136 S N -1.000 114.728 115.700 0.046 0.000 2.538 136 S HA 0.789 5.258 4.470 -0.001 0.000 0.288 136 S C 1.052 175.688 174.600 0.060 0.000 1.108 136 S CA 0.481 58.709 58.200 0.047 0.000 0.971 136 S CB 1.638 64.865 63.200 0.045 0.000 1.041 136 S HN 1.524 nan 8.310 nan 0.000 0.483 137 A N 4.294 127.143 122.820 0.047 0.000 1.970 137 A HA 0.256 4.575 4.320 -0.001 0.000 0.216 137 A C 0.768 178.378 177.584 0.043 0.000 1.170 137 A CA 0.697 52.761 52.037 0.045 0.000 0.645 137 A CB -0.241 18.780 19.000 0.034 0.000 0.816 137 A HN 0.749 nan 8.150 nan 0.000 0.447 138 K N 1.261 121.685 120.400 0.041 0.000 2.339 138 K HA 0.313 4.632 4.320 -0.001 0.000 0.286 138 K C -2.666 173.961 176.600 0.045 0.000 1.050 138 K CA -1.802 54.508 56.287 0.038 0.000 0.956 138 K CB 0.418 32.941 32.500 0.038 0.000 0.990 138 K HN 0.145 nan 8.250 nan 0.000 0.475 139 P HA -0.009 nan 4.420 nan 0.000 0.272 139 P C -0.081 177.252 177.300 0.055 0.000 1.223 139 P CA -0.052 63.073 63.100 0.042 0.000 0.784 139 P CB 0.904 32.617 31.700 0.021 0.000 0.923 140 A N 0.900 123.761 122.820 0.068 0.000 2.014 140 A HA 0.055 4.374 4.320 -0.001 0.000 0.218 140 A C 0.869 178.543 177.584 0.151 0.000 1.163 140 A CA 1.164 53.258 52.037 0.094 0.000 0.652 140 A CB -0.483 18.567 19.000 0.083 0.000 0.808 140 A HN 0.634 nan 8.150 nan 0.000 0.449 141 C N -1.639 117.707 119.300 0.077 0.000 3.113 141 C HA 0.551 5.011 4.460 -0.001 0.000 0.376 141 C C -1.707 173.245 174.990 -0.064 0.000 1.077 141 C CA -0.608 58.408 59.018 -0.003 0.000 1.253 141 C CB 0.931 28.719 27.740 0.080 0.000 1.637 141 C HN 0.264 nan 8.230 nan 0.000 0.535 142 V N 4.709 124.539 119.914 -0.141 0.000 2.443 142 V HA 0.881 5.000 4.120 -0.001 0.000 0.293 142 V C 0.274 176.282 176.094 -0.144 0.000 1.021 142 V CA 0.138 62.377 62.300 -0.103 0.000 0.848 142 V CB 1.311 33.088 31.823 -0.076 0.000 0.998 142 V HN 1.285 nan 8.190 nan 0.000 0.424 143 A N 3.831 126.594 122.820 -0.094 0.000 2.449 143 A HA 0.843 5.163 4.320 -0.001 0.000 0.302 143 A C -0.866 176.695 177.584 -0.037 0.000 1.048 143 A CA -0.639 51.344 52.037 -0.090 0.000 0.708 143 A CB 1.801 20.752 19.000 -0.081 0.000 1.274 143 A HN 0.792 nan 8.150 nan 0.000 0.410 144 E N 1.199 121.383 120.200 -0.027 0.000 2.145 144 E HA 0.590 4.940 4.350 -0.001 0.000 0.270 144 E C -0.277 176.334 176.600 0.019 0.000 0.906 144 E CA -0.322 56.078 56.400 0.001 0.000 0.761 144 E CB 1.086 30.786 29.700 -0.000 0.000 1.116 144 E HN 0.772 nan 8.360 nan 0.000 0.408 145 S N 3.767 119.489 115.700 0.036 0.000 2.677 145 S HA 0.713 5.182 4.470 -0.001 0.000 0.304 145 S C -0.369 174.271 174.600 0.067 0.000 1.108 145 S CA -0.882 57.350 58.200 0.053 0.000 0.944 145 S CB 1.139 64.372 63.200 0.055 0.000 1.127 145 S HN 0.464 nan 8.310 nan 0.000 0.511 146 I N 0.940 121.562 120.570 0.085 0.000 2.499 146 I HA 0.545 4.714 4.170 -0.001 0.000 0.288 146 I C -1.393 174.771 176.117 0.078 0.000 1.048 146 I CA -0.971 60.391 61.300 0.103 0.000 1.062 146 I CB 2.214 40.339 38.000 0.209 0.000 1.238 146 I HN 0.409 nan 8.210 nan 0.000 0.426 147 V N 5.674 125.592 119.914 0.005 0.000 2.531 147 V HA 0.458 4.577 4.120 -0.001 0.000 0.301 147 V C -0.197 175.764 176.094 -0.221 0.000 1.034 147 V CA -0.681 61.537 62.300 -0.137 0.000 0.865 147 V CB 2.160 33.840 31.823 -0.238 0.000 0.995 147 V HN 0.697 nan 8.190 nan 0.000 0.424 148 R N 3.580 123.952 120.500 -0.213 0.000 2.229 148 R HA 0.450 4.790 4.340 -0.001 0.000 0.328 148 R C -1.603 174.541 176.300 -0.260 0.000 1.009 148 R CA -0.429 55.572 56.100 -0.165 0.000 0.864 148 R CB 0.607 30.866 30.300 -0.068 0.000 1.085 148 R HN 0.650 nan 8.270 nan 0.000 0.453 149 Y N 3.787 124.086 120.300 -0.003 0.000 2.367 149 Y HA 0.255 4.804 4.550 -0.001 0.000 0.342 149 Y C 0.285 176.185 175.900 0.000 0.000 0.979 149 Y CA -0.370 57.735 58.100 0.008 0.000 1.161 149 Y CB 1.362 39.826 38.460 0.007 0.000 1.155 149 Y HN 0.235 nan 8.280 nan 0.000 0.503 150 V N 0.000 119.986 119.914 0.120 0.000 2.409 150 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 150 V CA 0.000 62.343 62.300 0.072 0.000 1.235 150 V CB 0.000 31.845 31.823 0.037 0.000 1.184 150 V HN 0.000 nan 8.190 nan 0.000 0.556