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 2vi5_1_E DATA FIRST_RESID 10 DATA SEQUENCE LPSLDASGVR LAIVASSWHG KICDALLDGA RKVAAGCGLD DPTVVRVLGA DATA SEQUENCE IEIPVVAQEL ARNHDAVVAL GVVIRGQTPH FDYVCDAVTQ GLTRVSLDSS DATA SEQUENCE TPIANGVLTT NTEEQALDRA GLPTSAEDKG AQATVAALAT ALTLRELRAH DATA SEQUENCE S 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.871 176.870 0.001 0.000 1.165 10 L CA 0.000 54.841 54.840 0.002 0.000 0.813 10 L CB 0.000 42.060 42.059 0.001 0.000 0.961 11 P HA 0.112 nan 4.420 nan 0.000 0.259 11 P C -0.016 177.284 177.300 0.001 0.000 1.211 11 P CA 0.538 63.639 63.100 0.001 0.000 0.810 11 P CB 1.021 32.721 31.700 0.001 0.000 0.815 12 S N 2.569 118.269 115.700 0.000 0.000 2.961 12 S HA 0.188 4.655 4.470 -0.005 0.000 0.253 12 S C 0.015 174.614 174.600 -0.001 0.000 1.029 12 S CA -0.097 58.103 58.200 -0.000 0.000 1.087 12 S CB -0.151 63.050 63.200 0.000 0.000 0.932 12 S HN 0.169 nan 8.310 nan 0.000 0.418 13 L N 2.936 124.158 121.223 -0.002 0.000 2.313 13 L HA 0.492 4.829 4.340 -0.005 0.000 0.268 13 L C 1.060 177.927 176.870 -0.004 0.000 1.010 13 L CA -0.334 54.504 54.840 -0.004 0.000 0.814 13 L CB 1.178 43.234 42.059 -0.005 0.000 1.304 13 L HN 0.353 nan 8.230 nan 0.000 0.441 14 D N 1.394 121.790 120.400 -0.006 0.000 2.133 14 D HA -0.280 4.357 4.640 -0.005 0.000 0.195 14 D C 1.302 177.599 176.300 -0.005 0.000 0.997 14 D CA 1.258 55.254 54.000 -0.006 0.000 0.840 14 D CB -0.075 40.720 40.800 -0.010 0.000 0.947 14 D HN 0.673 nan 8.370 nan 0.000 0.452 15 A N 0.757 123.573 122.820 -0.006 0.000 2.539 15 A HA -0.323 3.994 4.320 -0.005 0.000 0.333 15 A C 1.966 179.549 177.584 -0.002 0.000 1.513 15 A CA 1.864 53.899 52.037 -0.004 0.000 1.175 15 A CB -1.997 17.003 19.000 -0.000 0.000 0.823 15 A HN 0.631 nan 8.150 nan 0.000 0.443 16 S N -1.743 113.955 115.700 -0.004 0.000 2.423 16 S HA 0.119 4.586 4.470 -0.005 0.000 0.231 16 S C 1.805 176.403 174.600 -0.002 0.000 1.014 16 S CA 1.401 59.599 58.200 -0.002 0.000 0.965 16 S CB -0.712 62.486 63.200 -0.004 0.000 0.785 16 S HN 1.391 nan 8.310 nan 0.000 0.495 17 G N 0.725 109.521 108.800 -0.008 0.000 2.623 17 G HA2 0.195 4.152 3.960 -0.005 0.000 0.214 17 G HA3 0.195 4.152 3.960 -0.005 0.000 0.214 17 G C 0.414 175.310 174.900 -0.006 0.000 1.138 17 G CA 0.326 45.419 45.100 -0.011 0.000 0.794 17 G HN 0.498 nan 8.290 nan 0.000 0.535 18 V N 0.913 120.827 119.914 -0.000 0.000 2.637 18 V HA 0.471 4.588 4.120 -0.005 0.000 0.296 18 V C -0.111 176.000 176.094 0.028 0.000 1.046 18 V CA -0.773 61.533 62.300 0.010 0.000 1.066 18 V CB 0.720 32.550 31.823 0.011 0.000 0.968 18 V HN 0.271 nan 8.190 nan 0.000 0.483 19 R N 5.375 125.899 120.500 0.039 0.000 2.196 19 R HA 0.541 4.878 4.340 -0.005 0.000 0.340 19 R C -0.786 175.625 176.300 0.184 0.000 1.043 19 R CA -0.251 55.899 56.100 0.085 0.000 0.883 19 R CB 1.044 31.341 30.300 -0.006 0.000 1.078 19 R HN 0.682 nan 8.270 nan 0.000 0.462 20 L N 2.435 123.769 121.223 0.185 0.000 2.322 20 L HA 0.754 5.091 4.340 -0.005 0.000 0.281 20 L C -0.865 176.008 176.870 0.006 0.000 1.014 20 L CA -0.353 54.547 54.840 0.099 0.000 0.815 20 L CB 1.753 43.836 42.059 0.040 0.000 1.247 20 L HN 0.712 nan 8.230 nan 0.000 0.421 21 A N 6.030 128.728 122.820 -0.203 0.000 2.350 21 A HA 0.845 5.162 4.320 -0.005 0.000 0.324 21 A C -0.945 176.530 177.584 -0.182 0.000 1.118 21 A CA -0.513 51.280 52.037 -0.407 0.000 0.783 21 A CB 0.813 19.325 19.000 -0.813 0.000 1.236 21 A HN 0.670 nan 8.150 nan 0.000 0.457 22 I N 2.160 122.648 120.570 -0.136 0.000 2.447 22 I HA 0.398 4.565 4.170 -0.005 0.000 0.287 22 I C -0.682 175.398 176.117 -0.062 0.000 1.023 22 I CA -0.860 60.396 61.300 -0.073 0.000 1.083 22 I CB 1.900 39.875 38.000 -0.041 0.000 1.245 22 I HN 0.383 nan 8.210 nan 0.000 0.434 23 V N 6.474 126.360 119.914 -0.047 0.000 2.384 23 V HA 0.862 4.979 4.120 -0.005 0.000 0.287 23 V C -0.295 175.795 176.094 -0.007 0.000 1.020 23 V CA -0.054 62.230 62.300 -0.027 0.000 0.850 23 V CB 1.340 33.147 31.823 -0.028 0.000 0.987 23 V HN 0.812 nan 8.190 nan 0.000 0.436 24 A N 5.302 128.126 122.820 0.006 0.000 2.343 24 A HA 0.816 5.133 4.320 -0.005 0.000 0.308 24 A C 0.128 177.737 177.584 0.042 0.000 1.092 24 A CA -0.072 51.979 52.037 0.023 0.000 0.751 24 A CB 1.550 20.564 19.000 0.023 0.000 1.203 24 A HN 1.418 nan 8.150 nan 0.000 0.452 25 S N 1.575 117.311 115.700 0.061 0.000 2.617 25 S HA 0.427 4.894 4.470 -0.005 0.000 0.259 25 S C 0.664 175.334 174.600 0.116 0.000 1.301 25 S CA 0.358 58.615 58.200 0.096 0.000 0.984 25 S CB 1.096 64.364 63.200 0.113 0.000 0.954 25 S HN 0.700 nan 8.310 nan 0.000 0.572 26 S N -1.538 114.252 115.700 0.151 0.000 2.559 26 S HA 0.187 4.654 4.470 -0.005 0.000 0.226 26 S C -0.481 174.182 174.600 0.104 0.000 1.030 26 S CA -0.572 57.689 58.200 0.101 0.000 0.956 26 S CB -0.210 63.017 63.200 0.044 0.000 0.900 26 S HN 0.717 nan 8.310 nan 0.000 0.510 27 W N 5.092 126.384 121.300 -0.013 0.000 2.692 27 W HA 0.166 4.828 4.660 0.003 0.000 0.339 27 W C 0.251 176.731 176.519 -0.064 0.000 1.415 27 W CA 1.110 58.394 57.345 -0.101 0.000 1.389 27 W CB -0.518 28.899 29.460 -0.072 0.000 1.492 27 W HN 0.395 nan 8.180 nan 0.000 0.545 28 H N 1.850 121.002 119.070 0.136 0.000 3.215 28 H HA -0.130 4.422 4.556 -0.006 0.000 0.335 28 H C 1.361 176.723 175.328 0.057 0.000 1.360 28 H CA 0.385 56.493 56.048 0.099 0.000 1.283 28 H CB -1.451 28.402 29.762 0.152 0.000 1.425 28 H HN 0.732 nan 8.280 nan 0.000 0.455 29 G N 1.078 109.921 108.800 0.070 0.000 2.513 29 G HA2 -0.368 3.589 3.960 -0.005 0.000 0.219 29 G HA3 -0.368 3.589 3.960 -0.005 0.000 0.219 29 G C 1.623 176.556 174.900 0.055 0.000 1.160 29 G CA 1.288 46.414 45.100 0.043 0.000 0.767 29 G HN 0.507 nan 8.290 nan 0.000 0.571 30 K N 0.096 120.530 120.400 0.057 0.000 2.032 30 K HA -0.044 4.273 4.320 -0.005 0.000 0.209 30 K C 2.541 179.172 176.600 0.052 0.000 1.048 30 K CA 1.365 57.680 56.287 0.046 0.000 0.927 30 K CB -0.260 32.264 32.500 0.041 0.000 0.712 30 K HN 0.427 nan 8.250 nan 0.000 0.441 31 I N 0.504 121.118 120.570 0.074 0.000 2.353 31 I HA -0.286 3.881 4.170 -0.005 0.000 0.248 31 I C 2.463 178.619 176.117 0.065 0.000 1.119 31 I CA 0.604 61.942 61.300 0.063 0.000 1.417 31 I CB -0.250 37.787 38.000 0.062 0.000 1.078 31 I HN 0.277 nan 8.210 nan 0.000 0.421 32 C N 0.836 120.189 119.300 0.087 0.000 2.440 32 C HA -0.141 4.316 4.460 -0.005 0.000 0.278 32 C C 2.394 177.414 174.990 0.049 0.000 1.295 32 C CA 0.852 59.916 59.018 0.077 0.000 1.738 32 C CB -0.978 26.820 27.740 0.097 0.000 1.987 32 C HN 0.510 nan 8.230 nan 0.000 0.492 33 D N 1.015 121.441 120.400 0.042 0.000 2.144 33 D HA -0.031 4.606 4.640 -0.005 0.000 0.200 33 D C 2.253 178.567 176.300 0.023 0.000 0.978 33 D CA 1.461 55.477 54.000 0.028 0.000 0.833 33 D CB -0.451 40.362 40.800 0.023 0.000 0.961 33 D HN 0.483 nan 8.370 nan 0.000 0.470 34 A N 0.478 123.314 122.820 0.026 0.000 1.898 34 A HA -0.097 4.219 4.320 -0.005 0.000 0.216 34 A C 2.281 179.876 177.584 0.019 0.000 1.181 34 A CA 0.832 52.881 52.037 0.020 0.000 0.620 34 A CB -0.754 18.259 19.000 0.021 0.000 0.819 34 A HN 0.197 nan 8.150 nan 0.000 0.442 35 L N -1.082 120.155 121.223 0.023 0.000 2.046 35 L HA -0.176 4.161 4.340 -0.005 0.000 0.208 35 L C 2.548 179.428 176.870 0.016 0.000 1.077 35 L CA 1.167 56.019 54.840 0.020 0.000 0.747 35 L CB -0.502 41.573 42.059 0.026 0.000 0.896 35 L HN 0.457 nan 8.230 nan 0.000 0.432 36 L N 0.213 121.447 121.223 0.018 0.000 2.093 36 L HA -0.218 4.119 4.340 -0.005 0.000 0.208 36 L C 1.997 178.872 176.870 0.009 0.000 1.085 36 L CA 1.922 56.770 54.840 0.012 0.000 0.755 36 L CB -0.636 41.432 42.059 0.014 0.000 0.904 36 L HN 0.222 nan 8.230 nan 0.000 0.435 37 D N -0.931 119.476 120.400 0.011 0.000 2.104 37 D HA -0.161 4.476 4.640 -0.005 0.000 0.194 37 D C 2.173 178.477 176.300 0.007 0.000 0.994 37 D CA 1.541 55.546 54.000 0.009 0.000 0.830 37 D CB -0.434 40.372 40.800 0.010 0.000 0.959 37 D HN 0.399 nan 8.370 nan 0.000 0.452 38 G N -0.113 108.692 108.800 0.008 0.000 2.422 38 G HA2 -0.158 3.799 3.960 -0.005 0.000 0.218 38 G HA3 -0.158 3.799 3.960 -0.005 0.000 0.218 38 G C 1.694 176.598 174.900 0.005 0.000 1.146 38 G CA 1.116 46.220 45.100 0.007 0.000 0.769 38 G HN 0.439 nan 8.290 nan 0.000 0.547 39 A N 1.011 123.834 122.820 0.005 0.000 1.877 39 A HA -0.011 4.306 4.320 -0.005 0.000 0.216 39 A C 2.448 180.033 177.584 0.002 0.000 1.186 39 A CA 1.634 53.673 52.037 0.003 0.000 0.620 39 A CB -0.403 18.598 19.000 0.001 0.000 0.822 39 A HN 0.351 nan 8.150 nan 0.000 0.443 40 R N -0.329 120.173 120.500 0.003 0.000 2.096 40 R HA -0.087 4.250 4.340 -0.005 0.000 0.235 40 R C 2.190 178.492 176.300 0.004 0.000 1.127 40 R CA 1.574 57.676 56.100 0.004 0.000 0.968 40 R CB -0.246 30.057 30.300 0.004 0.000 0.861 40 R HN 0.498 nan 8.270 nan 0.000 0.440 41 K N 0.145 120.548 120.400 0.004 0.000 2.057 41 K HA -0.061 4.256 4.320 -0.005 0.000 0.206 41 K C 2.053 178.655 176.600 0.004 0.000 1.050 41 K CA 1.056 57.346 56.287 0.004 0.000 0.935 41 K CB -0.005 32.498 32.500 0.004 0.000 0.715 41 K HN -0.025 nan 8.250 nan 0.000 0.439 42 V N 1.391 121.307 119.914 0.004 0.000 2.343 42 V HA -0.264 3.853 4.120 -0.005 0.000 0.247 42 V C 2.317 178.413 176.094 0.004 0.000 1.051 42 V CA 2.046 64.348 62.300 0.003 0.000 1.036 42 V CB -0.608 31.217 31.823 0.003 0.000 0.654 42 V HN 0.361 nan 8.190 nan 0.000 0.451 43 A N 0.073 122.896 122.820 0.004 0.000 1.865 43 A HA -0.181 4.135 4.320 -0.005 0.000 0.217 43 A C 2.417 180.005 177.584 0.006 0.000 1.191 43 A CA 2.336 54.377 52.037 0.006 0.000 0.623 43 A CB -0.902 18.102 19.000 0.007 0.000 0.826 43 A HN 0.589 nan 8.150 nan 0.000 0.444 44 A N -0.735 122.089 122.820 0.006 0.000 1.969 44 A HA 0.159 4.476 4.320 -0.005 0.000 0.218 44 A C 2.353 179.940 177.584 0.004 0.000 1.169 44 A CA 1.799 53.839 52.037 0.006 0.000 0.635 44 A CB -1.255 17.748 19.000 0.005 0.000 0.810 44 A HN 0.774 nan 8.150 nan 0.000 0.445 45 G N -1.439 107.363 108.800 0.004 0.000 2.443 45 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.219 45 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.219 45 G C 1.169 176.071 174.900 0.003 0.000 1.131 45 G CA 1.278 46.380 45.100 0.003 0.000 0.775 45 G HN 0.518 nan 8.290 nan 0.000 0.547 46 C N 0.545 119.846 119.300 0.003 0.000 2.625 46 C HA 0.540 4.997 4.460 -0.005 0.000 0.285 46 C C 1.965 176.957 174.990 0.003 0.000 1.279 46 C CA -0.084 58.935 59.018 0.002 0.000 1.698 46 C CB -0.946 26.796 27.740 0.003 0.000 1.821 46 C HN 0.769 nan 8.230 nan 0.000 0.600 47 G N 0.773 109.575 108.800 0.003 0.000 2.131 47 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.223 47 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.223 47 G C -0.165 174.738 174.900 0.006 0.000 0.990 47 G CA -0.318 44.784 45.100 0.003 0.000 0.671 47 G HN 0.515 nan 8.290 nan 0.000 0.521 48 L N 0.748 121.976 121.223 0.008 0.000 2.356 48 L HA 0.410 4.747 4.340 -0.005 0.000 0.264 48 L C 0.560 177.437 176.870 0.012 0.000 1.029 48 L CA -0.886 53.962 54.840 0.012 0.000 0.897 48 L CB 1.218 43.287 42.059 0.016 0.000 1.256 48 L HN -0.065 nan 8.230 nan 0.000 0.444 49 D N 0.511 120.917 120.400 0.011 0.000 2.183 49 D HA -0.098 4.539 4.640 -0.005 0.000 0.203 49 D C 0.429 176.737 176.300 0.013 0.000 0.969 49 D CA 1.344 55.350 54.000 0.010 0.000 0.842 49 D CB 0.304 41.109 40.800 0.009 0.000 0.957 49 D HN 0.420 nan 8.370 nan 0.000 0.484 50 D N 0.331 120.742 120.400 0.017 0.000 2.441 50 D HA 0.185 4.822 4.640 -0.005 0.000 0.287 50 D C -2.423 173.897 176.300 0.033 0.000 1.198 50 D CA -1.666 52.347 54.000 0.022 0.000 0.894 50 D CB 0.877 41.690 40.800 0.021 0.000 1.070 50 D HN -0.093 nan 8.370 nan 0.000 0.499 51 P HA 0.204 nan 4.420 nan 0.000 0.276 51 P C -0.340 176.976 177.300 0.026 0.000 1.244 51 P CA -0.479 62.642 63.100 0.033 0.000 0.801 51 P CB 0.935 32.641 31.700 0.010 0.000 1.006 52 T N 1.153 115.723 114.554 0.027 0.000 2.761 52 T HA 0.206 4.553 4.350 -0.005 0.000 0.287 52 T C 0.226 174.887 174.700 -0.065 0.000 0.931 52 T CA -0.044 62.053 62.100 -0.005 0.000 1.164 52 T CB -0.299 68.556 68.868 -0.021 0.000 0.876 52 T HN 0.109 nan 8.240 nan 0.000 0.534 53 V N 5.353 125.250 119.914 -0.027 0.000 2.384 53 V HA 0.448 4.565 4.120 -0.005 0.000 0.287 53 V C 0.020 176.102 176.094 -0.019 0.000 1.020 53 V CA -0.716 61.568 62.300 -0.027 0.000 0.850 53 V CB 1.625 33.442 31.823 -0.011 0.000 0.987 53 V HN 0.631 nan 8.190 nan 0.000 0.436 54 V N 5.716 125.615 119.914 -0.025 0.000 2.604 54 V HA 0.647 4.764 4.120 -0.005 0.000 0.305 54 V C -0.251 175.842 176.094 -0.002 0.000 1.043 54 V CA -0.927 61.366 62.300 -0.012 0.000 0.888 54 V CB 2.251 34.063 31.823 -0.018 0.000 0.995 54 V HN 0.735 nan 8.190 nan 0.000 0.429 55 R N 2.744 123.249 120.500 0.008 0.000 2.460 55 R HA 0.759 5.096 4.340 -0.005 0.000 0.303 55 R C -0.556 175.759 176.300 0.025 0.000 0.968 55 R CA -0.444 55.666 56.100 0.018 0.000 0.889 55 R CB 1.851 32.162 30.300 0.019 0.000 1.123 55 R HN 0.680 nan 8.270 nan 0.000 0.455 56 V N -0.117 119.819 119.914 0.038 0.000 3.113 56 V HA 0.410 4.527 4.120 -0.005 0.000 0.316 56 V C 0.868 177.013 176.094 0.084 0.000 1.125 56 V CA -0.949 61.382 62.300 0.051 0.000 1.026 56 V CB 1.743 33.592 31.823 0.043 0.000 1.080 56 V HN 0.582 nan 8.190 nan 0.000 0.444 57 L N 1.971 123.259 121.223 0.108 0.000 2.034 57 L HA 0.587 4.924 4.340 -0.005 0.000 0.203 57 L C 1.123 178.192 176.870 0.332 0.000 1.074 57 L CA 2.361 57.311 54.840 0.183 0.000 0.748 57 L CB -0.608 41.560 42.059 0.180 0.000 0.905 57 L HN 1.065 nan 8.230 nan 0.000 0.439 58 G N -3.157 105.780 108.800 0.229 0.000 2.685 58 G HA2 0.486 4.443 3.960 -0.005 0.000 0.298 58 G HA3 0.486 4.443 3.960 -0.005 0.000 0.298 58 G C 0.340 175.255 174.900 0.024 0.000 1.277 58 G CA -0.102 45.063 45.100 0.109 0.000 0.986 58 G HN 0.352 nan 8.290 nan 0.000 0.487 59 A N -0.335 122.459 122.820 -0.043 0.000 2.015 59 A HA 0.049 4.366 4.320 -0.005 0.000 0.219 59 A C 2.154 179.705 177.584 -0.055 0.000 1.163 59 A CA 0.974 52.986 52.037 -0.043 0.000 0.646 59 A CB -0.413 18.544 19.000 -0.072 0.000 0.806 59 A HN 0.553 nan 8.150 nan 0.000 0.448 60 I N -0.623 119.905 120.570 -0.071 0.000 2.614 60 I HA -0.179 3.988 4.170 -0.005 0.000 0.258 60 I C 1.867 177.970 176.117 -0.024 0.000 1.189 60 I CA 1.089 62.356 61.300 -0.055 0.000 1.462 60 I CB -0.150 37.815 38.000 -0.057 0.000 1.092 60 I HN 0.259 nan 8.210 nan 0.000 0.442 61 E N 0.521 120.717 120.200 -0.007 0.000 2.435 61 E HA -0.001 4.346 4.350 -0.005 0.000 0.195 61 E C 1.994 178.597 176.600 0.005 0.000 1.029 61 E CA 0.405 56.810 56.400 0.008 0.000 0.865 61 E CB -0.008 29.709 29.700 0.029 0.000 0.833 61 E HN 0.451 nan 8.360 nan 0.000 0.510 62 I N 1.061 121.630 120.570 -0.003 0.000 2.142 62 I HA -0.186 3.981 4.170 -0.005 0.000 0.240 62 I C -0.771 175.340 176.117 -0.009 0.000 1.078 62 I CA 1.075 62.372 61.300 -0.005 0.000 1.343 62 I CB -1.253 36.742 38.000 -0.009 0.000 1.046 62 I HN 0.093 nan 8.210 nan 0.000 0.405 63 P HA -0.175 nan 4.420 nan 0.000 0.216 63 P C 1.998 179.295 177.300 -0.006 0.000 1.153 63 P CA 1.212 64.305 63.100 -0.012 0.000 0.858 63 P CB 0.009 31.699 31.700 -0.017 0.000 0.789 64 V N -0.627 119.285 119.914 -0.003 0.000 2.515 64 V HA -0.161 3.956 4.120 -0.005 0.000 0.250 64 V C 2.095 178.192 176.094 0.004 0.000 1.058 64 V CA 1.702 64.003 62.300 0.002 0.000 1.064 64 V CB -0.713 31.112 31.823 0.003 0.000 0.675 64 V HN -0.089 nan 8.190 nan 0.000 0.461 65 V N 0.136 120.052 119.914 0.002 0.000 2.407 65 V HA -0.062 4.055 4.120 -0.005 0.000 0.245 65 V C 2.750 178.842 176.094 -0.004 0.000 1.041 65 V CA 1.603 63.904 62.300 0.002 0.000 1.040 65 V CB -0.864 30.960 31.823 0.001 0.000 0.671 65 V HN 0.600 nan 8.190 nan 0.000 0.455 66 A N -0.534 122.281 122.820 -0.008 0.000 1.940 66 A HA -0.340 3.977 4.320 -0.005 0.000 0.219 66 A C 2.242 179.827 177.584 0.001 0.000 1.176 66 A CA 2.310 54.340 52.037 -0.012 0.000 0.631 66 A CB -0.571 18.421 19.000 -0.013 0.000 0.814 66 A HN 0.604 nan 8.150 nan 0.000 0.446 67 Q N -0.787 119.016 119.800 0.005 0.000 2.084 67 Q HA -0.262 4.075 4.340 -0.005 0.000 0.202 67 Q C 2.045 178.059 176.000 0.022 0.000 0.978 67 Q CA 1.990 57.800 55.803 0.012 0.000 0.844 67 Q CB -0.134 28.609 28.738 0.008 0.000 0.898 67 Q HN 0.687 nan 8.270 nan 0.000 0.426 68 E N 0.418 120.631 120.200 0.023 0.000 2.047 68 E HA -0.146 4.201 4.350 -0.005 0.000 0.191 68 E C 1.954 178.591 176.600 0.061 0.000 0.987 68 E CA 1.225 57.646 56.400 0.034 0.000 0.799 68 E CB -0.342 29.374 29.700 0.028 0.000 0.752 68 E HN 0.459 nan 8.360 nan 0.000 0.449 69 L N 0.020 121.275 121.223 0.052 0.000 2.083 69 L HA -0.092 4.245 4.340 -0.005 0.000 0.209 69 L C 2.494 179.472 176.870 0.180 0.000 1.083 69 L CA 1.032 55.924 54.840 0.087 0.000 0.752 69 L CB -0.605 41.408 42.059 -0.076 0.000 0.899 69 L HN 0.214 nan 8.230 nan 0.000 0.433 70 A N 0.108 122.982 122.820 0.089 0.000 2.070 70 A HA -0.180 4.137 4.320 -0.005 0.000 0.220 70 A C 2.328 179.961 177.584 0.082 0.000 1.159 70 A CA 1.204 53.291 52.037 0.084 0.000 0.656 70 A CB -0.468 18.558 19.000 0.042 0.000 0.800 70 A HN 0.361 nan 8.150 nan 0.000 0.453 71 R N 0.061 120.606 120.500 0.076 0.000 2.189 71 R HA -0.073 4.264 4.340 -0.005 0.000 0.223 71 R C 0.654 176.968 176.300 0.023 0.000 1.092 71 R CA 1.282 57.409 56.100 0.044 0.000 0.989 71 R CB -0.076 30.246 30.300 0.036 0.000 0.876 71 R HN 0.795 nan 8.270 nan 0.000 0.457 72 N N -0.731 117.989 118.700 0.034 0.000 2.307 72 N HA 0.010 4.747 4.740 -0.005 0.000 0.248 72 N C -1.031 174.258 175.510 -0.370 0.000 1.322 72 N CA -0.233 52.742 53.050 -0.124 0.000 0.861 72 N CB 0.200 38.596 38.487 -0.152 0.000 1.303 72 N HN 0.106 nan 8.380 nan 0.000 0.498 73 H N -0.480 118.591 119.070 0.002 0.000 2.768 73 H HA 0.393 4.946 4.556 -0.005 0.000 0.371 73 H C -0.156 175.173 175.328 0.001 0.000 1.151 73 H CA -0.683 55.365 56.048 0.001 0.000 1.165 73 H CB 1.857 31.620 29.762 0.002 0.000 1.722 73 H HN -0.128 nan 8.280 nan 0.000 0.543 74 D N 0.695 121.161 120.400 0.111 0.000 2.323 74 D HA 0.205 4.842 4.640 -0.005 0.000 0.209 74 D C 0.167 176.503 176.300 0.059 0.000 0.973 74 D CA 0.697 54.733 54.000 0.060 0.000 0.874 74 D CB 0.554 41.374 40.800 0.034 0.000 0.930 74 D HN 0.493 nan 8.370 nan 0.000 0.521 75 A N 0.101 122.968 122.820 0.078 0.000 2.547 75 A HA 0.550 4.867 4.320 -0.005 0.000 0.297 75 A C -1.273 176.325 177.584 0.022 0.000 1.056 75 A CA -0.607 51.455 52.037 0.041 0.000 0.688 75 A CB 1.750 20.766 19.000 0.026 0.000 1.282 75 A HN -0.101 nan 8.150 nan 0.000 0.400 76 V N 1.681 121.594 119.914 -0.003 0.000 2.540 76 V HA 0.543 4.660 4.120 -0.005 0.000 0.302 76 V C -0.408 175.669 176.094 -0.029 0.000 1.035 76 V CA -0.666 61.611 62.300 -0.038 0.000 0.873 76 V CB 1.730 33.527 31.823 -0.042 0.000 0.992 76 V HN 0.720 nan 8.190 nan 0.000 0.428 77 V N 3.750 123.642 119.914 -0.037 0.000 2.370 77 V HA 0.700 4.817 4.120 -0.005 0.000 0.279 77 V C 0.525 176.605 176.094 -0.024 0.000 1.029 77 V CA -0.444 61.842 62.300 -0.024 0.000 0.870 77 V CB 1.532 33.344 31.823 -0.018 0.000 0.984 77 V HN 0.999 nan 8.190 nan 0.000 0.451 78 A N 7.084 129.894 122.820 -0.017 0.000 2.260 78 A HA 0.825 5.142 4.320 -0.005 0.000 0.308 78 A C -0.641 176.940 177.584 -0.004 0.000 1.254 78 A CA -0.353 51.676 52.037 -0.013 0.000 0.874 78 A CB 0.216 19.207 19.000 -0.015 0.000 1.153 78 A HN 0.808 nan 8.150 nan 0.000 0.527 79 L N 2.473 123.698 121.223 0.003 0.000 2.362 79 L HA 0.883 5.220 4.340 -0.005 0.000 0.271 79 L C 0.499 177.387 176.870 0.030 0.000 1.002 79 L CA -0.450 54.400 54.840 0.015 0.000 0.818 79 L CB 2.433 44.502 42.059 0.017 0.000 1.298 79 L HN 0.911 nan 8.230 nan 0.000 0.420 80 G N 1.232 110.056 108.800 0.041 0.000 2.451 80 G HA2 0.531 4.488 3.960 -0.005 0.000 0.292 80 G HA3 0.531 4.488 3.960 -0.005 0.000 0.292 80 G C -2.124 172.825 174.900 0.081 0.000 1.427 80 G CA -0.464 44.677 45.100 0.068 0.000 0.792 80 G HN 0.269 nan 8.290 nan 0.000 0.498 81 V N 0.338 120.333 119.914 0.135 0.000 2.488 81 V HA 0.547 4.664 4.120 -0.005 0.000 0.293 81 V C -0.396 175.817 176.094 0.198 0.000 1.027 81 V CA -0.694 61.690 62.300 0.141 0.000 0.862 81 V CB 1.456 33.366 31.823 0.145 0.000 1.008 81 V HN 0.733 nan 8.190 nan 0.000 0.428 82 V N 5.906 125.903 119.914 0.138 0.000 2.334 82 V HA 0.515 4.632 4.120 -0.005 0.000 0.281 82 V C -0.151 176.145 176.094 0.336 0.000 1.016 82 V CA -0.432 61.981 62.300 0.189 0.000 0.832 82 V CB 1.602 33.430 31.823 0.007 0.000 0.999 82 V HN 0.620 nan 8.190 nan 0.000 0.439 83 I N 4.085 124.810 120.570 0.260 0.000 2.377 83 I HA 0.468 4.635 4.170 -0.005 0.000 0.293 83 I C 0.520 176.686 176.117 0.081 0.000 0.987 83 I CA -0.608 60.746 61.300 0.091 0.000 1.185 83 I CB 1.565 39.520 38.000 -0.076 0.000 1.341 83 I HN 0.627 nan 8.210 nan 0.000 0.455 84 R N 3.206 123.466 120.500 -0.401 0.000 2.522 84 R HA 0.300 4.637 4.340 -0.005 0.000 0.284 84 R C 0.519 176.740 176.300 -0.132 0.000 1.032 84 R CA 0.281 56.064 56.100 -0.530 0.000 1.049 84 R CB 0.725 30.437 30.300 -0.980 0.000 0.956 84 R HN 0.932 nan 8.270 nan 0.000 0.422 85 G N 1.761 110.567 108.800 0.010 0.000 3.075 85 G HA2 0.018 3.975 3.960 -0.005 0.000 0.156 85 G HA3 0.018 3.975 3.960 -0.005 0.000 0.156 85 G C 0.032 174.951 174.900 0.031 0.000 1.403 85 G CA -0.218 44.915 45.100 0.054 0.000 1.033 85 G HN 0.669 nan 8.290 nan 0.000 0.589 86 Q N -0.601 119.233 119.800 0.057 0.000 2.376 86 Q HA 0.122 4.459 4.340 -0.005 0.000 0.206 86 Q C 1.075 177.111 176.000 0.059 0.000 0.921 86 Q CA 0.817 56.646 55.803 0.044 0.000 0.911 86 Q CB 0.381 29.145 28.738 0.042 0.000 1.032 86 Q HN 0.549 nan 8.270 nan 0.000 0.510 87 T N -2.289 112.321 114.554 0.093 0.000 2.948 87 T HA 0.326 4.672 4.350 -0.005 0.000 0.285 87 T C -2.277 172.525 174.700 0.171 0.000 1.019 87 T CA -2.024 60.148 62.100 0.121 0.000 1.013 87 T CB 1.303 70.244 68.868 0.121 0.000 1.117 87 T HN -0.241 nan 8.240 nan 0.000 0.533 88 P HA 0.051 nan 4.420 nan 0.000 0.239 88 P C 0.917 178.420 177.300 0.338 0.000 1.184 88 P CA 0.523 63.767 63.100 0.240 0.000 0.760 88 P CB -0.270 31.616 31.700 0.310 0.000 0.884 89 H N -1.010 118.204 119.070 0.240 0.000 2.422 89 H HA -0.173 4.383 4.556 0.000 0.000 0.298 89 H C 1.646 177.075 175.328 0.169 0.000 1.098 89 H CA 1.262 57.447 56.048 0.228 0.000 1.315 89 H CB -0.781 29.049 29.762 0.113 0.000 1.382 89 H HN 0.081 nan 8.280 nan 0.000 0.523 90 F N 1.283 121.226 119.950 -0.011 0.000 2.091 90 F HA -0.264 4.266 4.527 0.005 0.000 0.299 90 F C 1.926 177.620 175.800 -0.177 0.000 1.103 90 F CA 2.116 60.055 58.000 -0.102 0.000 1.228 90 F CB -0.314 38.656 39.000 -0.050 0.000 0.984 90 F HN 0.198 nan 8.300 nan 0.000 0.477 91 D N -0.501 119.791 120.400 -0.180 0.000 2.104 91 D HA -0.240 4.397 4.640 -0.005 0.000 0.194 91 D C 2.109 178.085 176.300 -0.540 0.000 0.994 91 D CA 1.994 55.733 54.000 -0.435 0.000 0.830 91 D CB -0.837 39.632 40.800 -0.552 0.000 0.959 91 D HN 0.418 nan 8.370 nan 0.000 0.452 92 Y N 0.541 120.710 120.300 -0.218 0.000 2.395 92 Y HA -0.029 4.509 4.550 -0.021 0.000 0.293 92 Y C 2.518 178.238 175.900 -0.300 0.000 1.123 92 Y CA 0.073 58.043 58.100 -0.216 0.000 1.227 92 Y CB -0.534 37.837 38.460 -0.148 0.000 1.012 92 Y HN -0.181 nan 8.280 nan 0.000 0.552 93 V N -1.356 118.360 119.914 -0.330 0.000 2.307 93 V HA -0.304 3.812 4.120 -0.005 0.000 0.245 93 V C 2.201 178.107 176.094 -0.313 0.000 1.045 93 V CA 1.770 63.856 62.300 -0.356 0.000 1.024 93 V CB -0.812 30.742 31.823 -0.448 0.000 0.651 93 V HN 0.525 nan 8.190 nan 0.000 0.449 94 C N -0.134 118.906 119.300 -0.433 0.000 2.435 94 C HA -0.105 4.352 4.460 -0.005 0.000 0.279 94 C C 2.463 177.304 174.990 -0.248 0.000 1.321 94 C CA 0.484 59.268 59.018 -0.390 0.000 1.752 94 C CB -1.034 26.354 27.740 -0.585 0.000 1.959 94 C HN 0.583 nan 8.230 nan 0.000 0.500 95 D N 1.310 121.576 120.400 -0.225 0.000 2.097 95 D HA -0.080 4.557 4.640 -0.005 0.000 0.195 95 D C 2.326 178.572 176.300 -0.090 0.000 0.989 95 D CA 1.795 55.715 54.000 -0.134 0.000 0.827 95 D CB -0.507 40.236 40.800 -0.095 0.000 0.966 95 D HN 0.469 nan 8.370 nan 0.000 0.456 96 A N 0.374 123.141 122.820 -0.089 0.000 1.902 96 A HA -0.139 4.178 4.320 -0.005 0.000 0.217 96 A C 2.499 180.041 177.584 -0.070 0.000 1.181 96 A CA 1.357 53.355 52.037 -0.065 0.000 0.623 96 A CB -0.741 18.219 19.000 -0.065 0.000 0.818 96 A HN 0.151 nan 8.150 nan 0.000 0.443 97 V N -0.216 119.641 119.914 -0.095 0.000 2.307 97 V HA -0.231 3.886 4.120 -0.005 0.000 0.245 97 V C 2.738 178.792 176.094 -0.067 0.000 1.045 97 V CA 2.459 64.711 62.300 -0.081 0.000 1.024 97 V CB -1.449 30.315 31.823 -0.098 0.000 0.651 97 V HN 0.608 nan 8.190 nan 0.000 0.449 98 T N -0.368 114.139 114.554 -0.079 0.000 2.607 98 T HA -0.334 4.013 4.350 -0.005 0.000 0.267 98 T C 1.946 176.619 174.700 -0.045 0.000 1.049 98 T CA 2.096 64.158 62.100 -0.062 0.000 1.162 98 T CB -0.361 68.464 68.868 -0.072 0.000 0.863 98 T HN 0.516 nan 8.240 nan 0.000 0.424 99 Q N 0.134 119.908 119.800 -0.043 0.000 2.061 99 Q HA -0.075 4.262 4.340 -0.005 0.000 0.204 99 Q C 2.756 178.742 176.000 -0.025 0.000 0.984 99 Q CA 1.490 57.275 55.803 -0.030 0.000 0.846 99 Q CB -0.538 28.185 28.738 -0.025 0.000 0.902 99 Q HN 0.635 nan 8.270 nan 0.000 0.421 100 G N 0.664 109.446 108.800 -0.029 0.000 2.414 100 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.215 100 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.215 100 G C 1.384 176.273 174.900 -0.019 0.000 1.188 100 G CA 0.518 45.604 45.100 -0.023 0.000 0.783 100 G HN 0.173 nan 8.290 nan 0.000 0.537 101 L N 0.495 121.704 121.223 -0.024 0.000 2.093 101 L HA -0.064 4.273 4.340 -0.005 0.000 0.208 101 L C 3.171 180.032 176.870 -0.015 0.000 1.085 101 L CA 1.502 56.331 54.840 -0.019 0.000 0.755 101 L CB -0.909 41.136 42.059 -0.023 0.000 0.904 101 L HN 0.184 nan 8.230 nan 0.000 0.435 102 T N -0.754 113.790 114.554 -0.017 0.000 2.746 102 T HA -0.221 4.126 4.350 -0.005 0.000 0.267 102 T C 2.013 176.707 174.700 -0.009 0.000 1.039 102 T CA 1.299 63.391 62.100 -0.014 0.000 1.142 102 T CB -0.210 68.649 68.868 -0.016 0.000 0.866 102 T HN 0.270 nan 8.240 nan 0.000 0.444 103 R N 0.636 121.130 120.500 -0.010 0.000 2.073 103 R HA -0.069 4.268 4.340 -0.005 0.000 0.234 103 R C 2.373 178.671 176.300 -0.004 0.000 1.134 103 R CA 1.228 57.324 56.100 -0.006 0.000 0.952 103 R CB -0.578 29.718 30.300 -0.007 0.000 0.850 103 R HN 0.224 nan 8.270 nan 0.000 0.433 104 V N 1.317 121.229 119.914 -0.004 0.000 2.332 104 V HA -0.282 3.835 4.120 -0.005 0.000 0.248 104 V C 2.504 178.599 176.094 0.002 0.000 1.055 104 V CA 2.154 64.454 62.300 -0.000 0.000 1.038 104 V CB -0.496 31.326 31.823 -0.002 0.000 0.651 104 V HN 0.622 nan 8.190 nan 0.000 0.450 105 S N 0.203 115.903 115.700 0.000 0.000 2.368 105 S HA -0.159 4.308 4.470 -0.005 0.000 0.225 105 S C 1.928 176.530 174.600 0.004 0.000 1.030 105 S CA 1.689 59.890 58.200 0.002 0.000 0.999 105 S CB -0.611 62.589 63.200 -0.000 0.000 0.844 105 S HN 0.529 nan 8.310 nan 0.000 0.459 106 L N 1.067 122.291 121.223 0.002 0.000 2.209 106 L HA 0.031 4.368 4.340 -0.005 0.000 0.207 106 L C 2.345 179.217 176.870 0.004 0.000 1.094 106 L CA 1.018 55.859 54.840 0.002 0.000 0.790 106 L CB -0.622 41.437 42.059 0.000 0.000 0.932 106 L HN 0.192 nan 8.230 nan 0.000 0.447 107 D N 0.089 120.492 120.400 0.003 0.000 2.117 107 D HA -0.155 4.482 4.640 -0.005 0.000 0.197 107 D C 2.284 178.589 176.300 0.007 0.000 0.987 107 D CA 1.882 55.885 54.000 0.005 0.000 0.829 107 D CB 0.026 40.829 40.800 0.004 0.000 0.961 107 D HN 0.317 nan 8.370 nan 0.000 0.460 108 S N -1.324 114.381 115.700 0.009 0.000 2.535 108 S HA 0.112 4.579 4.470 -0.005 0.000 0.214 108 S C 0.667 175.275 174.600 0.014 0.000 0.980 108 S CA 0.152 58.360 58.200 0.013 0.000 0.907 108 S CB 0.368 63.579 63.200 0.018 0.000 0.790 108 S HN -0.021 nan 8.310 nan 0.000 0.510 109 S N 0.963 116.669 115.700 0.011 0.000 3.682 109 S HA -0.118 4.349 4.470 -0.005 0.000 0.354 109 S C -0.156 174.453 174.600 0.015 0.000 1.034 109 S CA 0.941 59.148 58.200 0.012 0.000 1.084 109 S CB -2.242 60.965 63.200 0.011 0.000 0.903 109 S HN 0.782 nan 8.310 nan 0.000 0.470 110 T N 2.229 116.792 114.554 0.015 0.000 2.848 110 T HA 0.507 4.854 4.350 -0.005 0.000 0.285 110 T C -2.909 171.799 174.700 0.014 0.000 0.995 110 T CA -1.542 60.570 62.100 0.019 0.000 0.970 110 T CB 1.947 70.832 68.868 0.027 0.000 0.976 110 T HN -0.193 nan 8.240 nan 0.000 0.441 111 P HA 0.186 nan 4.420 nan 0.000 0.265 111 P C -0.712 176.591 177.300 0.006 0.000 1.222 111 P CA -0.287 62.818 63.100 0.008 0.000 0.767 111 P CB 0.102 31.807 31.700 0.009 0.000 0.801 112 I N 2.977 123.547 120.570 0.001 0.000 2.388 112 I HA 0.330 4.497 4.170 -0.005 0.000 0.281 112 I C 0.677 176.790 176.117 -0.007 0.000 1.046 112 I CA -1.428 59.869 61.300 -0.005 0.000 1.187 112 I CB 0.276 38.272 38.000 -0.006 0.000 1.351 112 I HN 0.250 nan 8.210 nan 0.000 0.472 113 A N 5.173 127.988 122.820 -0.007 0.000 2.440 113 A HA 0.235 4.552 4.320 -0.005 0.000 0.251 113 A C 0.406 177.984 177.584 -0.010 0.000 1.089 113 A CA -0.231 51.802 52.037 -0.007 0.000 0.779 113 A CB -0.091 18.906 19.000 -0.005 0.000 1.022 113 A HN 0.723 nan 8.150 nan 0.000 0.492 114 N N 1.936 120.630 118.700 -0.010 0.000 2.558 114 N HA 0.407 5.144 4.740 -0.005 0.000 0.233 114 N C 0.529 176.034 175.510 -0.008 0.000 1.038 114 N CA 0.371 53.413 53.050 -0.012 0.000 0.934 114 N CB 0.630 39.107 38.487 -0.017 0.000 1.175 114 N HN 0.571 nan 8.380 nan 0.000 0.512 115 G N 2.118 110.915 108.800 -0.004 0.000 3.820 115 G HA2 0.171 4.128 3.960 -0.005 0.000 0.293 115 G HA3 0.171 4.128 3.960 -0.005 0.000 0.293 115 G C -0.408 174.496 174.900 0.006 0.000 1.152 115 G CA -0.267 44.834 45.100 0.002 0.000 0.921 115 G HN 0.403 nan 8.290 nan 0.000 0.544 116 V N 2.218 122.131 119.914 -0.000 0.000 2.368 116 V HA 0.262 4.379 4.120 -0.005 0.000 0.266 116 V C 0.455 176.552 176.094 0.006 0.000 1.045 116 V CA -0.592 61.709 62.300 0.002 0.000 0.899 116 V CB 1.029 32.841 31.823 -0.018 0.000 1.006 116 V HN 0.221 nan 8.190 nan 0.000 0.470 117 L N 5.312 126.550 121.223 0.025 0.000 2.410 117 L HA 0.365 4.702 4.340 -0.005 0.000 0.273 117 L C 0.681 177.588 176.870 0.062 0.000 1.152 117 L CA 0.115 54.977 54.840 0.036 0.000 0.855 117 L CB 0.991 43.071 42.059 0.035 0.000 1.129 117 L HN 0.789 nan 8.230 nan 0.000 0.463 118 T N -1.133 113.475 114.554 0.090 0.000 3.064 118 T HA 0.448 4.795 4.350 -0.005 0.000 0.367 118 T C -0.130 174.749 174.700 0.299 0.000 1.202 118 T CA -0.747 61.481 62.100 0.212 0.000 1.133 118 T CB 0.797 69.713 68.868 0.079 0.000 1.074 118 T HN 0.650 nan 8.240 nan 0.000 0.519 119 T N 0.354 115.049 114.554 0.236 0.000 2.932 119 T HA 0.507 4.854 4.350 -0.005 0.000 0.289 119 T C 0.729 175.309 174.700 -0.201 0.000 1.039 119 T CA -0.981 61.134 62.100 0.024 0.000 1.024 119 T CB 1.638 70.499 68.868 -0.012 0.000 1.090 119 T HN 0.187 nan 8.240 nan 0.000 0.496 120 N N 0.818 119.391 118.700 -0.212 0.000 2.290 120 N HA 0.075 4.812 4.740 -0.005 0.000 0.179 120 N C 0.949 176.339 175.510 -0.200 0.000 1.016 120 N CA 1.131 54.008 53.050 -0.288 0.000 0.871 120 N CB -0.023 38.348 38.487 -0.194 0.000 0.987 120 N HN 0.941 nan 8.380 nan 0.000 0.431 121 T N -2.966 111.511 114.554 -0.127 0.000 2.907 121 T HA 0.320 4.667 4.350 -0.005 0.000 0.290 121 T C 0.802 175.454 174.700 -0.081 0.000 1.066 121 T CA -0.795 61.251 62.100 -0.090 0.000 1.012 121 T CB 2.720 71.550 68.868 -0.063 0.000 1.184 121 T HN -0.078 nan 8.240 nan 0.000 0.522 122 E N 0.142 120.301 120.200 -0.068 0.000 2.106 122 E HA -0.166 4.181 4.350 -0.005 0.000 0.192 122 E C 1.741 178.312 176.600 -0.049 0.000 0.984 122 E CA 1.060 57.416 56.400 -0.073 0.000 0.806 122 E CB 0.025 29.699 29.700 -0.044 0.000 0.750 122 E HN 0.826 nan 8.360 nan 0.000 0.458 123 E N 0.266 120.445 120.200 -0.035 0.000 2.085 123 E HA -0.253 4.094 4.350 -0.005 0.000 0.194 123 E C 2.151 178.737 176.600 -0.024 0.000 0.994 123 E CA 1.470 57.855 56.400 -0.024 0.000 0.801 123 E CB 0.091 29.778 29.700 -0.021 0.000 0.743 123 E HN 0.318 nan 8.360 nan 0.000 0.453 124 Q N -0.606 119.176 119.800 -0.031 0.000 2.124 124 Q HA -0.137 4.200 4.340 -0.005 0.000 0.202 124 Q C 2.096 178.084 176.000 -0.020 0.000 0.977 124 Q CA 1.194 56.982 55.803 -0.025 0.000 0.850 124 Q CB -0.046 28.673 28.738 -0.031 0.000 0.901 124 Q HN 0.283 nan 8.270 nan 0.000 0.429 125 A N 0.662 123.463 122.820 -0.031 0.000 1.897 125 A HA -0.106 4.210 4.320 -0.005 0.000 0.215 125 A C 2.035 179.610 177.584 -0.015 0.000 1.181 125 A CA 0.826 52.848 52.037 -0.026 0.000 0.620 125 A CB -0.528 18.437 19.000 -0.059 0.000 0.821 125 A HN 0.261 nan 8.150 nan 0.000 0.443 126 L N -0.515 120.698 121.223 -0.017 0.000 2.083 126 L HA -0.183 4.154 4.340 -0.005 0.000 0.209 126 L C 2.128 178.997 176.870 -0.002 0.000 1.083 126 L CA 1.581 56.418 54.840 -0.005 0.000 0.752 126 L CB -0.477 41.579 42.059 -0.005 0.000 0.899 126 L HN 0.298 nan 8.230 nan 0.000 0.433 127 D N -0.009 120.387 120.400 -0.005 0.000 2.348 127 D HA -0.103 4.534 4.640 -0.005 0.000 0.216 127 D C 1.706 178.005 176.300 -0.001 0.000 0.970 127 D CA 0.823 54.821 54.000 -0.003 0.000 0.889 127 D CB 0.229 41.025 40.800 -0.006 0.000 0.912 127 D HN 0.154 nan 8.370 nan 0.000 0.524 128 R N -1.137 119.364 120.500 0.001 0.000 2.565 128 R HA 0.410 4.747 4.340 -0.005 0.000 0.347 128 R C 1.092 177.396 176.300 0.007 0.000 1.010 128 R CA 0.212 56.314 56.100 0.004 0.000 1.126 128 R CB 1.010 31.313 30.300 0.004 0.000 1.331 128 R HN -0.031 nan 8.270 nan 0.000 0.552 129 A N 0.114 122.939 122.820 0.008 0.000 2.169 129 A HA 0.327 4.644 4.320 -0.005 0.000 0.210 129 A C 1.302 178.893 177.584 0.011 0.000 1.168 129 A CA 0.680 52.725 52.037 0.012 0.000 0.813 129 A CB 0.271 19.280 19.000 0.016 0.000 0.861 129 A HN 0.312 nan 8.150 nan 0.000 0.481 130 G N -0.527 108.277 108.800 0.008 0.000 2.165 130 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.226 130 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.226 130 G C -0.014 174.890 174.900 0.007 0.000 1.035 130 G CA 0.173 45.277 45.100 0.007 0.000 0.744 130 G HN 0.393 nan 8.290 nan 0.000 0.501 131 L N -0.594 120.634 121.223 0.007 0.000 2.466 131 L HA 0.308 4.645 4.340 -0.005 0.000 0.257 131 L C -0.011 176.862 176.870 0.005 0.000 1.189 131 L CA -1.785 53.059 54.840 0.007 0.000 0.813 131 L CB 0.384 42.448 42.059 0.008 0.000 1.118 131 L HN -0.074 nan 8.230 nan 0.000 0.471 132 P HA -0.230 nan 4.420 nan 0.000 0.222 132 P C 1.008 178.310 177.300 0.003 0.000 1.157 132 P CA 1.904 65.006 63.100 0.004 0.000 0.905 132 P CB -0.093 31.609 31.700 0.003 0.000 0.792 133 T N -5.951 108.605 114.554 0.003 0.000 3.145 133 T HA 0.249 4.596 4.350 -0.005 0.000 0.255 133 T C 0.604 175.304 174.700 0.001 0.000 1.039 133 T CA -0.364 61.737 62.100 0.002 0.000 0.928 133 T CB -0.470 68.399 68.868 0.001 0.000 1.029 133 T HN -0.124 nan 8.240 nan 0.000 0.554 134 S N 1.170 116.871 115.700 0.002 0.000 2.576 134 S HA 0.585 5.052 4.470 -0.005 0.000 0.276 134 S C 1.638 176.238 174.600 0.001 0.000 1.339 134 S CA -0.236 57.965 58.200 0.001 0.000 1.039 134 S CB 1.091 64.293 63.200 0.003 0.000 0.902 134 S HN 0.552 nan 8.310 nan 0.000 0.516 135 A N 1.949 124.769 122.820 0.000 0.000 1.929 135 A HA 0.042 4.359 4.320 -0.005 0.000 0.216 135 A C 0.818 178.402 177.584 0.001 0.000 1.176 135 A CA 0.863 52.900 52.037 -0.000 0.000 0.628 135 A CB -0.248 18.751 19.000 -0.001 0.000 0.816 135 A HN 0.891 nan 8.150 nan 0.000 0.444 136 E N -1.907 118.294 120.200 0.001 0.000 2.458 136 E HA 0.504 4.851 4.350 -0.005 0.000 0.278 136 E C -2.031 174.571 176.600 0.004 0.000 1.004 136 E CA -0.928 55.474 56.400 0.002 0.000 0.823 136 E CB 1.057 30.758 29.700 0.002 0.000 1.396 136 E HN -0.076 nan 8.360 nan 0.000 0.463 137 D N 0.444 120.847 120.400 0.004 0.000 2.440 137 D HA 0.169 4.806 4.640 -0.005 0.000 0.252 137 D C -0.011 176.292 176.300 0.005 0.000 1.180 137 D CA -0.513 53.491 54.000 0.005 0.000 0.894 137 D CB 1.232 42.035 40.800 0.005 0.000 1.111 137 D HN 0.305 nan 8.370 nan 0.000 0.544 138 K N 1.636 122.040 120.400 0.007 0.000 2.296 138 K HA 0.055 4.372 4.320 -0.005 0.000 0.200 138 K C 1.740 178.344 176.600 0.006 0.000 1.048 138 K CA 0.450 56.741 56.287 0.006 0.000 0.966 138 K CB -0.009 32.495 32.500 0.007 0.000 0.754 138 K HN 0.474 nan 8.250 nan 0.000 0.466 139 G N 1.473 110.278 108.800 0.008 0.000 2.402 139 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.216 139 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.216 139 G C 1.713 176.616 174.900 0.005 0.000 1.162 139 G CA 0.987 46.091 45.100 0.007 0.000 0.777 139 G HN 0.355 nan 8.290 nan 0.000 0.539 140 A N 0.470 123.293 122.820 0.005 0.000 1.873 140 A HA -0.051 4.266 4.320 -0.005 0.000 0.215 140 A C 2.327 179.913 177.584 0.003 0.000 1.186 140 A CA 1.878 53.917 52.037 0.004 0.000 0.616 140 A CB -0.454 18.549 19.000 0.004 0.000 0.823 140 A HN 0.428 nan 8.150 nan 0.000 0.442 141 Q N -0.622 119.180 119.800 0.003 0.000 2.084 141 Q HA -0.117 4.220 4.340 -0.005 0.000 0.202 141 Q C 2.386 178.386 176.000 0.001 0.000 0.978 141 Q CA 1.465 57.269 55.803 0.002 0.000 0.844 141 Q CB -0.390 28.350 28.738 0.002 0.000 0.898 141 Q HN 0.686 nan 8.270 nan 0.000 0.426 142 A N 0.299 123.119 122.820 0.001 0.000 1.930 142 A HA -0.150 4.167 4.320 -0.005 0.000 0.217 142 A C 2.182 179.766 177.584 -0.001 0.000 1.175 142 A CA 1.720 53.756 52.037 -0.001 0.000 0.627 142 A CB -0.650 18.349 19.000 -0.001 0.000 0.815 142 A HN 0.310 nan 8.150 nan 0.000 0.443 143 T N -0.299 114.254 114.554 -0.000 0.000 2.812 143 T HA -0.081 4.266 4.350 -0.005 0.000 0.264 143 T C 1.894 176.595 174.700 0.001 0.000 1.042 143 T CA 1.426 63.526 62.100 -0.000 0.000 1.140 143 T CB -0.403 68.465 68.868 0.000 0.000 0.870 143 T HN 0.170 nan 8.240 nan 0.000 0.445 144 V N 2.071 121.986 119.914 0.001 0.000 2.287 144 V HA -0.207 3.910 4.120 -0.005 0.000 0.248 144 V C 2.956 179.051 176.094 0.002 0.000 1.053 144 V CA 1.782 64.083 62.300 0.002 0.000 1.027 144 V CB -1.361 30.463 31.823 0.002 0.000 0.646 144 V HN 0.531 nan 8.190 nan 0.000 0.447 145 A N 0.087 122.908 122.820 0.001 0.000 1.883 145 A HA -0.160 4.157 4.320 -0.005 0.000 0.217 145 A C 2.437 180.022 177.584 0.002 0.000 1.186 145 A CA 2.398 54.435 52.037 0.001 0.000 0.624 145 A CB -0.876 18.124 19.000 -0.000 0.000 0.822 145 A HN 0.600 nan 8.150 nan 0.000 0.444 146 A N -0.417 122.404 122.820 0.002 0.000 1.873 146 A HA -0.006 4.311 4.320 -0.005 0.000 0.215 146 A C 2.195 179.783 177.584 0.006 0.000 1.186 146 A CA 1.502 53.541 52.037 0.003 0.000 0.616 146 A CB -0.592 18.409 19.000 0.001 0.000 0.823 146 A HN 0.471 nan 8.150 nan 0.000 0.442 147 L N -0.868 120.358 121.223 0.005 0.000 2.056 147 L HA -0.142 4.195 4.340 -0.005 0.000 0.207 147 L C 3.096 179.968 176.870 0.004 0.000 1.078 147 L CA 0.993 55.837 54.840 0.006 0.000 0.749 147 L CB -0.578 41.484 42.059 0.005 0.000 0.901 147 L HN 0.424 nan 8.230 nan 0.000 0.433 148 A N -0.166 122.656 122.820 0.003 0.000 1.902 148 A HA -0.186 4.131 4.320 -0.005 0.000 0.217 148 A C 2.359 179.945 177.584 0.003 0.000 1.181 148 A CA 2.322 54.361 52.037 0.002 0.000 0.623 148 A CB -0.886 18.115 19.000 0.002 0.000 0.818 148 A HN 0.411 nan 8.150 nan 0.000 0.443 149 T N 0.225 114.782 114.554 0.005 0.000 2.857 149 T HA 0.076 4.423 4.350 -0.005 0.000 0.266 149 T C 2.200 176.904 174.700 0.008 0.000 1.048 149 T CA 1.302 63.406 62.100 0.006 0.000 1.139 149 T CB -0.394 68.478 68.868 0.006 0.000 0.874 149 T HN 0.572 nan 8.240 nan 0.000 0.455 150 A N 1.342 124.167 122.820 0.008 0.000 1.902 150 A HA 0.056 4.373 4.320 -0.005 0.000 0.217 150 A C 2.290 179.875 177.584 0.002 0.000 1.181 150 A CA 1.094 53.136 52.037 0.009 0.000 0.623 150 A CB -0.824 18.183 19.000 0.013 0.000 0.818 150 A HN 0.459 nan 8.150 nan 0.000 0.443 151 L N -0.788 120.434 121.223 -0.002 0.000 2.093 151 L HA -0.137 4.200 4.340 -0.005 0.000 0.208 151 L C 2.766 179.632 176.870 -0.007 0.000 1.085 151 L CA 1.663 56.496 54.840 -0.011 0.000 0.755 151 L CB -0.756 41.296 42.059 -0.011 0.000 0.904 151 L HN 0.347 nan 8.230 nan 0.000 0.435 152 T N 0.195 114.750 114.554 0.002 0.000 2.746 152 T HA -0.149 4.198 4.350 -0.005 0.000 0.267 152 T C 1.950 176.662 174.700 0.019 0.000 1.039 152 T CA 1.180 63.286 62.100 0.011 0.000 1.142 152 T CB -0.219 68.655 68.868 0.011 0.000 0.866 152 T HN 0.185 nan 8.240 nan 0.000 0.444 153 L N 0.597 121.830 121.223 0.017 0.000 2.141 153 L HA -0.013 4.324 4.340 -0.005 0.000 0.209 153 L C 2.867 179.756 176.870 0.032 0.000 1.094 153 L CA 1.047 55.902 54.840 0.024 0.000 0.763 153 L CB -0.476 41.595 42.059 0.019 0.000 0.908 153 L HN 0.172 nan 8.230 nan 0.000 0.437 154 R N 0.506 121.014 120.500 0.012 0.000 2.081 154 R HA -0.241 4.096 4.340 -0.005 0.000 0.235 154 R C 2.108 178.405 176.300 -0.005 0.000 1.131 154 R CA 1.875 57.969 56.100 -0.010 0.000 0.960 154 R CB -0.018 30.251 30.300 -0.052 0.000 0.856 154 R HN 0.219 nan 8.270 nan 0.000 0.436 155 E N 0.359 120.569 120.200 0.018 0.000 2.152 155 E HA -0.060 4.287 4.350 -0.005 0.000 0.192 155 E C 1.896 178.640 176.600 0.240 0.000 0.983 155 E CA 0.827 57.296 56.400 0.115 0.000 0.818 155 E CB 0.008 29.742 29.700 0.058 0.000 0.758 155 E HN 0.402 nan 8.360 nan 0.000 0.467 156 L N -0.256 121.042 121.223 0.125 0.000 2.341 156 L HA 0.091 4.428 4.340 -0.005 0.000 0.214 156 L C 1.343 178.263 176.870 0.084 0.000 1.115 156 L CA 0.335 55.227 54.840 0.086 0.000 0.820 156 L CB -0.012 42.075 42.059 0.048 0.000 0.944 156 L HN -0.060 nan 8.230 nan 0.000 0.452 157 R N -0.162 120.411 120.500 0.122 0.000 2.531 157 R HA 0.506 4.843 4.340 -0.005 0.000 0.260 157 R C 0.216 176.602 176.300 0.144 0.000 1.144 157 R CA -0.402 55.759 56.100 0.102 0.000 1.171 157 R CB 0.441 30.789 30.300 0.080 0.000 1.199 157 R HN 0.014 nan 8.270 nan 0.000 0.594 158 A N 2.325 125.192 122.820 0.079 0.000 2.537 158 A HA 0.049 4.366 4.320 -0.005 0.000 0.260 158 A C -0.519 177.140 177.584 0.125 0.000 1.082 158 A CA 0.471 52.530 52.037 0.036 0.000 0.765 158 A CB -0.422 18.591 19.000 0.022 0.000 1.019 158 A HN 0.842 nan 8.150 nan 0.000 0.507 159 H N 1.006 120.075 119.070 -0.000 0.000 3.139 159 H HA 0.486 5.039 4.556 -0.006 0.000 0.322 159 H C -0.532 174.796 175.328 -0.000 0.000 1.345 159 H CA -0.043 56.004 56.048 -0.000 0.000 1.637 159 H CB -0.167 29.595 29.762 -0.000 0.000 1.959 159 H HN 1.944 nan 8.280 nan 0.000 0.586 160 S N 0.000 115.706 115.700 0.009 0.000 2.498 160 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 160 S CA 0.000 58.217 58.200 0.029 0.000 1.107 160 S CB 0.000 63.256 63.200 0.093 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517