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 2c94_1_E DATA FIRST_RESID 15 DATA SEQUENCE ASGVRLAIVA SSWHGKICDA LLDGARKVAA GCGLDDPTVV RVLGAIEIPV DATA SEQUENCE VAQELARNHD AVVALGVVIR GQTPHFDYVC DAVTQGLTRV SLDSSTPIAN DATA SEQUENCE GVLTTNTEEQ ALDRAGLPTS AEDKGAQATV AALATALTLR ELRAHS 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.586 177.584 0.003 0.000 1.274 15 A CA 0.000 52.038 52.037 0.001 0.000 0.836 15 A CB 0.000 19.003 19.000 0.005 0.000 0.831 16 S N -0.392 115.308 115.700 0.001 0.000 2.442 16 S HA 0.039 4.509 4.470 0.000 0.000 0.236 16 S C 1.658 176.260 174.600 0.003 0.000 1.007 16 S CA 1.737 59.938 58.200 0.003 0.000 0.965 16 S CB -0.465 62.735 63.200 0.000 0.000 0.773 16 S HN 1.248 nan 8.310 nan 0.000 0.504 17 G N 0.570 109.370 108.800 -0.000 0.000 2.939 17 G HA2 0.279 4.239 3.960 0.000 0.000 0.210 17 G HA3 0.279 4.239 3.960 0.000 0.000 0.210 17 G C 0.274 175.176 174.900 0.004 0.000 1.160 17 G CA 0.199 45.298 45.100 -0.001 0.000 0.770 17 G HN 0.499 nan 8.290 nan 0.000 0.543 18 V N 0.822 120.742 119.914 0.010 0.000 2.637 18 V HA 0.478 4.598 4.120 0.000 0.000 0.296 18 V C -0.128 175.987 176.094 0.035 0.000 1.046 18 V CA -0.782 61.530 62.300 0.020 0.000 1.066 18 V CB 0.672 32.508 31.823 0.022 0.000 0.968 18 V HN 0.259 nan 8.190 nan 0.000 0.483 19 R N 5.475 126.003 120.500 0.046 0.000 2.205 19 R HA 0.530 4.870 4.340 0.000 0.000 0.342 19 R C -0.730 175.680 176.300 0.183 0.000 1.058 19 R CA -0.253 55.898 56.100 0.085 0.000 0.904 19 R CB 0.978 31.275 30.300 -0.004 0.000 1.089 19 R HN 0.714 nan 8.270 nan 0.000 0.471 20 L N 2.273 123.604 121.223 0.180 0.000 2.317 20 L HA 0.781 5.121 4.340 0.000 0.000 0.281 20 L C -0.855 176.032 176.870 0.028 0.000 1.024 20 L CA -0.336 54.566 54.840 0.103 0.000 0.810 20 L CB 1.761 43.848 42.059 0.046 0.000 1.240 20 L HN 0.689 nan 8.230 nan 0.000 0.427 21 A N 5.767 128.490 122.820 -0.160 0.000 2.374 21 A HA 0.853 5.173 4.320 0.000 0.000 0.317 21 A C -1.088 176.399 177.584 -0.162 0.000 1.094 21 A CA -0.504 51.326 52.037 -0.345 0.000 0.765 21 A CB 0.984 19.533 19.000 -0.751 0.000 1.268 21 A HN 0.659 nan 8.150 nan 0.000 0.438 22 I N 1.787 122.283 120.570 -0.123 0.000 2.447 22 I HA 0.439 4.609 4.170 0.000 0.000 0.287 22 I C -0.723 175.358 176.117 -0.060 0.000 1.023 22 I CA -0.888 60.372 61.300 -0.067 0.000 1.083 22 I CB 2.007 39.986 38.000 -0.036 0.000 1.245 22 I HN 0.405 nan 8.210 nan 0.000 0.434 23 V N 6.377 126.264 119.914 -0.045 0.000 2.384 23 V HA 0.881 5.001 4.120 0.000 0.000 0.287 23 V C -0.435 175.653 176.094 -0.009 0.000 1.020 23 V CA -0.085 62.198 62.300 -0.029 0.000 0.850 23 V CB 1.430 33.234 31.823 -0.031 0.000 0.987 23 V HN 0.806 nan 8.190 nan 0.000 0.436 24 A N 4.832 127.653 122.820 0.003 0.000 2.335 24 A HA 0.748 5.068 4.320 0.000 0.000 0.304 24 A C -0.075 177.529 177.584 0.033 0.000 1.118 24 A CA -0.283 51.766 52.037 0.019 0.000 0.757 24 A CB 1.667 20.679 19.000 0.020 0.000 1.188 24 A HN 1.197 nan 8.150 nan 0.000 0.460 25 S N 1.340 117.069 115.700 0.048 0.000 2.576 25 S HA 0.285 4.755 4.470 0.000 0.000 0.276 25 S C 0.989 175.649 174.600 0.100 0.000 1.339 25 S CA 0.153 58.397 58.200 0.073 0.000 1.039 25 S CB 0.615 63.860 63.200 0.076 0.000 0.902 25 S HN 0.701 nan 8.310 nan 0.000 0.516 26 S N 3.167 118.939 115.700 0.121 0.000 2.556 26 S HA 0.089 4.559 4.470 0.000 0.000 0.216 26 S C 0.948 175.615 174.600 0.111 0.000 0.970 26 S CA -0.421 57.837 58.200 0.097 0.000 0.912 26 S CB -0.226 63.009 63.200 0.059 0.000 0.790 26 S HN 0.836 nan 8.310 nan 0.000 0.504 27 W N 2.887 124.160 121.300 -0.045 0.000 2.298 27 W HA -0.131 4.528 4.660 -0.000 0.000 0.328 27 W C 0.997 177.372 176.519 -0.240 0.000 1.259 27 W CA 1.151 58.408 57.345 -0.148 0.000 1.251 27 W CB -0.497 28.827 29.460 -0.227 0.000 1.161 27 W HN 0.319 nan 8.180 nan 0.000 0.466 28 H N -0.635 118.553 119.070 0.196 0.000 2.821 28 H HA 0.228 4.784 4.556 0.000 0.000 0.262 28 H C 1.464 176.822 175.328 0.050 0.000 1.402 28 H CA 0.428 56.528 56.048 0.086 0.000 1.293 28 H CB 0.153 29.984 29.762 0.115 0.000 1.533 28 H HN 0.177 nan 8.280 nan 0.000 0.528 29 G N 2.706 111.551 108.800 0.074 0.000 2.476 29 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 29 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 29 G C 1.680 176.613 174.900 0.055 0.000 1.164 29 G CA 0.483 45.611 45.100 0.047 0.000 0.768 29 G HN 0.382 nan 8.290 nan 0.000 0.560 30 K N -0.127 120.306 120.400 0.055 0.000 2.025 30 K HA 0.074 4.394 4.320 0.000 0.000 0.207 30 K C 2.465 179.094 176.600 0.048 0.000 1.049 30 K CA 1.023 57.335 56.287 0.042 0.000 0.933 30 K CB -0.226 32.294 32.500 0.034 0.000 0.714 30 K HN 0.348 nan 8.250 nan 0.000 0.438 31 I N 0.664 121.274 120.570 0.068 0.000 2.315 31 I HA -0.320 3.850 4.170 0.000 0.000 0.248 31 I C 2.305 178.459 176.117 0.062 0.000 1.117 31 I CA 0.787 62.121 61.300 0.057 0.000 1.404 31 I CB -0.394 37.637 38.000 0.051 0.000 1.071 31 I HN 0.244 nan 8.210 nan 0.000 0.419 32 C N 0.717 120.067 119.300 0.084 0.000 2.429 32 C HA -0.163 4.297 4.460 0.000 0.000 0.277 32 C C 2.463 177.481 174.990 0.046 0.000 1.262 32 C CA 0.740 59.801 59.018 0.072 0.000 1.733 32 C CB -1.006 26.787 27.740 0.088 0.000 2.010 32 C HN 0.514 nan 8.230 nan 0.000 0.483 33 D N 0.997 121.421 120.400 0.040 0.000 2.123 33 D HA -0.103 4.537 4.640 0.000 0.000 0.196 33 D C 2.288 178.602 176.300 0.023 0.000 0.992 33 D CA 1.793 55.809 54.000 0.027 0.000 0.833 33 D CB -0.510 40.303 40.800 0.022 0.000 0.954 33 D HN 0.507 nan 8.370 nan 0.000 0.455 34 A N 0.521 123.356 122.820 0.025 0.000 1.877 34 A HA -0.121 4.199 4.320 0.000 0.000 0.216 34 A C 2.416 180.011 177.584 0.019 0.000 1.186 34 A CA 0.923 52.972 52.037 0.019 0.000 0.620 34 A CB -0.795 18.216 19.000 0.019 0.000 0.822 34 A HN 0.214 nan 8.150 nan 0.000 0.443 35 L N -1.120 120.117 121.223 0.024 0.000 2.042 35 L HA -0.188 4.152 4.340 0.000 0.000 0.210 35 L C 2.567 179.447 176.870 0.017 0.000 1.076 35 L CA 1.224 56.077 54.840 0.021 0.000 0.749 35 L CB -0.544 41.532 42.059 0.028 0.000 0.893 35 L HN 0.454 nan 8.230 nan 0.000 0.432 36 L N 0.326 121.560 121.223 0.018 0.000 2.046 36 L HA -0.244 4.096 4.340 0.000 0.000 0.208 36 L C 2.023 178.899 176.870 0.010 0.000 1.077 36 L CA 2.020 56.868 54.840 0.013 0.000 0.747 36 L CB -0.644 41.424 42.059 0.014 0.000 0.896 36 L HN 0.240 nan 8.230 nan 0.000 0.432 37 D N -1.047 119.360 120.400 0.011 0.000 2.104 37 D HA -0.165 4.475 4.640 0.000 0.000 0.194 37 D C 2.174 178.479 176.300 0.008 0.000 0.994 37 D CA 1.596 55.602 54.000 0.009 0.000 0.830 37 D CB -0.487 40.319 40.800 0.010 0.000 0.959 37 D HN 0.399 nan 8.370 nan 0.000 0.452 38 G N 0.100 108.905 108.800 0.009 0.000 2.446 38 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 38 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 38 G C 1.738 176.643 174.900 0.007 0.000 1.168 38 G CA 1.465 46.570 45.100 0.008 0.000 0.771 38 G HN 0.459 nan 8.290 nan 0.000 0.551 39 A N 0.871 123.695 122.820 0.007 0.000 1.873 39 A HA -0.110 4.210 4.320 0.000 0.000 0.218 39 A C 2.448 180.035 177.584 0.005 0.000 1.193 39 A CA 1.938 53.978 52.037 0.005 0.000 0.629 39 A CB -0.524 18.478 19.000 0.004 0.000 0.826 39 A HN 0.368 nan 8.150 nan 0.000 0.447 40 R N -0.473 120.030 120.500 0.005 0.000 2.091 40 R HA -0.134 4.206 4.340 0.000 0.000 0.238 40 R C 2.290 178.594 176.300 0.006 0.000 1.136 40 R CA 1.776 57.879 56.100 0.006 0.000 0.959 40 R CB -0.290 30.014 30.300 0.006 0.000 0.856 40 R HN 0.541 nan 8.270 nan 0.000 0.437 41 K N 0.049 120.453 120.400 0.006 0.000 2.057 41 K HA -0.091 4.229 4.320 0.000 0.000 0.207 41 K C 2.078 178.682 176.600 0.006 0.000 1.049 41 K CA 1.200 57.490 56.287 0.006 0.000 0.931 41 K CB -0.095 32.409 32.500 0.005 0.000 0.714 41 K HN -0.016 nan 8.250 nan 0.000 0.440 42 V N 1.469 121.387 119.914 0.006 0.000 2.261 42 V HA -0.298 3.822 4.120 0.000 0.000 0.246 42 V C 2.360 178.458 176.094 0.006 0.000 1.047 42 V CA 2.129 64.433 62.300 0.006 0.000 1.015 42 V CB -0.727 31.099 31.823 0.006 0.000 0.642 42 V HN 0.389 nan 8.190 nan 0.000 0.446 43 A N -0.030 122.795 122.820 0.007 0.000 1.892 43 A HA -0.227 4.093 4.320 0.000 0.000 0.218 43 A C 2.416 180.005 177.584 0.009 0.000 1.188 43 A CA 2.550 54.592 52.037 0.009 0.000 0.631 43 A CB -0.943 18.062 19.000 0.010 0.000 0.822 43 A HN 0.624 nan 8.150 nan 0.000 0.447 44 A N -0.749 122.076 122.820 0.008 0.000 1.933 44 A HA 0.139 4.459 4.320 0.000 0.000 0.218 44 A C 2.412 180.000 177.584 0.006 0.000 1.175 44 A CA 1.911 53.952 52.037 0.007 0.000 0.628 44 A CB -1.348 17.656 19.000 0.007 0.000 0.814 44 A HN 0.787 nan 8.150 nan 0.000 0.444 45 G N -1.126 107.677 108.800 0.005 0.000 2.422 45 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 45 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 45 G C 1.302 176.204 174.900 0.004 0.000 1.146 45 G CA 1.305 46.408 45.100 0.004 0.000 0.769 45 G HN 0.533 nan 8.290 nan 0.000 0.547 46 C N 0.655 119.958 119.300 0.005 0.000 2.573 46 C HA 0.500 4.960 4.460 0.000 0.000 0.273 46 C C 2.060 177.053 174.990 0.005 0.000 1.346 46 C CA -0.012 59.009 59.018 0.005 0.000 1.702 46 C CB -1.078 26.665 27.740 0.006 0.000 1.751 46 C HN 0.822 nan 8.230 nan 0.000 0.583 47 G N 0.424 109.227 108.800 0.006 0.000 2.144 47 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 47 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 47 G C -0.174 174.731 174.900 0.008 0.000 0.988 47 G CA -0.386 44.718 45.100 0.005 0.000 0.659 47 G HN 0.511 nan 8.290 nan 0.000 0.522 48 L N 1.134 122.363 121.223 0.010 0.000 2.337 48 L HA 0.414 4.754 4.340 0.000 0.000 0.269 48 L C 0.296 177.175 176.870 0.014 0.000 1.018 48 L CA -0.890 53.958 54.840 0.014 0.000 0.876 48 L CB 1.164 43.234 42.059 0.019 0.000 1.236 48 L HN -0.046 nan 8.230 nan 0.000 0.436 49 D N 0.726 121.134 120.400 0.013 0.000 2.347 49 D HA -0.054 4.586 4.640 0.000 0.000 0.213 49 D C 0.263 176.572 176.300 0.014 0.000 0.985 49 D CA 1.002 55.010 54.000 0.012 0.000 0.879 49 D CB 0.600 41.406 40.800 0.010 0.000 0.919 49 D HN 0.451 nan 8.370 nan 0.000 0.526 50 D N 0.792 121.203 120.400 0.019 0.000 2.772 50 D HA 0.140 4.780 4.640 0.000 0.000 0.326 50 D C -2.363 173.958 176.300 0.035 0.000 1.207 50 D CA -1.395 52.619 54.000 0.024 0.000 0.777 50 D CB 0.855 41.668 40.800 0.023 0.000 1.169 50 D HN -0.095 nan 8.370 nan 0.000 0.506 51 P HA 0.170 nan 4.420 nan 0.000 0.272 51 P C -0.238 177.080 177.300 0.030 0.000 1.223 51 P CA -0.297 62.825 63.100 0.038 0.000 0.784 51 P CB 0.788 32.497 31.700 0.015 0.000 0.923 52 T N 1.313 115.888 114.554 0.034 0.000 2.769 52 T HA 0.226 4.576 4.350 0.000 0.000 0.293 52 T C 0.220 174.888 174.700 -0.055 0.000 0.931 52 T CA -0.080 62.023 62.100 0.006 0.000 1.139 52 T CB -0.069 68.809 68.868 0.018 0.000 0.881 52 T HN 0.121 nan 8.240 nan 0.000 0.532 53 V N 5.106 125.006 119.914 -0.024 0.000 2.409 53 V HA 0.491 4.611 4.120 0.000 0.000 0.291 53 V C -0.144 175.939 176.094 -0.019 0.000 1.020 53 V CA -0.712 61.572 62.300 -0.026 0.000 0.848 53 V CB 1.816 33.633 31.823 -0.010 0.000 0.990 53 V HN 0.665 nan 8.190 nan 0.000 0.430 54 V N 5.497 125.396 119.914 -0.025 0.000 2.588 54 V HA 0.617 4.737 4.120 0.000 0.000 0.304 54 V C -0.222 175.869 176.094 -0.005 0.000 1.042 54 V CA -0.918 61.374 62.300 -0.014 0.000 0.877 54 V CB 2.247 34.058 31.823 -0.021 0.000 0.996 54 V HN 0.727 nan 8.190 nan 0.000 0.425 55 R N 2.606 123.109 120.500 0.004 0.000 2.407 55 R HA 0.750 5.090 4.340 0.000 0.000 0.303 55 R C -0.556 175.755 176.300 0.018 0.000 0.981 55 R CA -0.331 55.777 56.100 0.013 0.000 0.905 55 R CB 2.021 32.330 30.300 0.016 0.000 1.099 55 R HN 0.693 nan 8.270 nan 0.000 0.459 56 V N -0.116 119.814 119.914 0.026 0.000 3.113 56 V HA 0.435 4.555 4.120 0.000 0.000 0.316 56 V C 1.268 177.397 176.094 0.058 0.000 1.125 56 V CA -0.948 61.371 62.300 0.033 0.000 1.026 56 V CB 1.756 33.592 31.823 0.022 0.000 1.080 56 V HN 0.630 nan 8.190 nan 0.000 0.444 57 L N 0.904 122.170 121.223 0.071 0.000 2.068 57 L HA 0.379 4.720 4.340 0.000 0.000 0.204 57 L C 1.284 178.283 176.870 0.215 0.000 1.076 57 L CA 1.741 56.657 54.840 0.127 0.000 0.753 57 L CB -0.331 41.799 42.059 0.118 0.000 0.910 57 L HN 0.962 nan 8.230 nan 0.000 0.439 58 G N -2.825 106.040 108.800 0.108 0.000 2.642 58 G HA2 0.486 4.446 3.960 0.000 0.000 0.293 58 G HA3 0.486 4.446 3.960 0.000 0.000 0.293 58 G C 0.427 175.298 174.900 -0.049 0.000 1.341 58 G CA 0.127 45.224 45.100 -0.006 0.000 0.916 58 G HN 0.030 nan 8.290 nan 0.000 0.474 59 A N 0.229 122.987 122.820 -0.104 0.000 1.940 59 A HA -0.027 4.293 4.320 0.000 0.000 0.219 59 A C 2.230 179.770 177.584 -0.073 0.000 1.176 59 A CA 1.353 53.347 52.037 -0.072 0.000 0.631 59 A CB -0.429 18.518 19.000 -0.088 0.000 0.814 59 A HN 0.560 nan 8.150 nan 0.000 0.446 60 I N -0.215 120.296 120.570 -0.099 0.000 2.335 60 I HA -0.211 3.959 4.170 0.000 0.000 0.251 60 I C 1.981 178.072 176.117 -0.043 0.000 1.129 60 I CA 1.614 62.871 61.300 -0.072 0.000 1.402 60 I CB -1.242 36.710 38.000 -0.079 0.000 1.069 60 I HN 0.328 nan 8.210 nan 0.000 0.424 61 E N 0.712 120.891 120.200 -0.034 0.000 2.418 61 E HA -0.033 4.317 4.350 0.000 0.000 0.197 61 E C 2.156 178.749 176.600 -0.012 0.000 1.026 61 E CA 0.346 56.737 56.400 -0.015 0.000 0.862 61 E CB -0.190 29.509 29.700 -0.001 0.000 0.799 61 E HN 0.471 nan 8.360 nan 0.000 0.518 62 I N 0.959 121.519 120.570 -0.017 0.000 2.142 62 I HA -0.207 3.963 4.170 0.000 0.000 0.240 62 I C -0.767 175.341 176.117 -0.014 0.000 1.078 62 I CA 1.117 62.409 61.300 -0.014 0.000 1.343 62 I CB -1.244 36.747 38.000 -0.015 0.000 1.046 62 I HN 0.107 nan 8.210 nan 0.000 0.405 63 P HA -0.170 nan 4.420 nan 0.000 0.215 63 P C 2.019 179.314 177.300 -0.008 0.000 1.153 63 P CA 1.177 64.269 63.100 -0.013 0.000 0.853 63 P CB 0.023 31.714 31.700 -0.015 0.000 0.788 64 V N -0.466 119.444 119.914 -0.007 0.000 2.407 64 V HA -0.187 3.933 4.120 0.000 0.000 0.248 64 V C 2.153 178.246 176.094 -0.001 0.000 1.055 64 V CA 1.807 64.105 62.300 -0.003 0.000 1.049 64 V CB -0.799 31.023 31.823 -0.002 0.000 0.662 64 V HN -0.090 nan 8.190 nan 0.000 0.455 65 V N 0.215 120.128 119.914 -0.003 0.000 2.379 65 V HA -0.132 3.988 4.120 0.000 0.000 0.245 65 V C 2.758 178.848 176.094 -0.008 0.000 1.044 65 V CA 1.763 64.061 62.300 -0.004 0.000 1.036 65 V CB -1.075 30.744 31.823 -0.006 0.000 0.664 65 V HN 0.614 nan 8.190 nan 0.000 0.453 66 A N -0.570 122.243 122.820 -0.012 0.000 1.940 66 A HA -0.345 3.975 4.320 0.000 0.000 0.219 66 A C 2.254 179.838 177.584 -0.001 0.000 1.176 66 A CA 2.326 54.354 52.037 -0.015 0.000 0.631 66 A CB -0.587 18.405 19.000 -0.015 0.000 0.814 66 A HN 0.616 nan 8.150 nan 0.000 0.446 67 Q N -0.744 119.058 119.800 0.004 0.000 2.061 67 Q HA -0.280 4.060 4.340 0.000 0.000 0.204 67 Q C 2.066 178.079 176.000 0.021 0.000 0.984 67 Q CA 2.096 57.906 55.803 0.011 0.000 0.846 67 Q CB -0.178 28.565 28.738 0.007 0.000 0.902 67 Q HN 0.662 nan 8.270 nan 0.000 0.421 68 E N 0.392 120.605 120.200 0.021 0.000 2.077 68 E HA -0.167 4.183 4.350 0.000 0.000 0.193 68 E C 1.933 178.568 176.600 0.059 0.000 0.989 68 E CA 1.370 57.790 56.400 0.032 0.000 0.800 68 E CB -0.340 29.375 29.700 0.026 0.000 0.746 68 E HN 0.479 nan 8.360 nan 0.000 0.452 69 L N -0.195 121.058 121.223 0.049 0.000 2.141 69 L HA -0.054 4.286 4.340 0.000 0.000 0.209 69 L C 2.444 179.417 176.870 0.173 0.000 1.094 69 L CA 0.934 55.825 54.840 0.084 0.000 0.763 69 L CB -0.505 41.502 42.059 -0.086 0.000 0.908 69 L HN 0.197 nan 8.230 nan 0.000 0.437 70 A N 0.099 122.971 122.820 0.087 0.000 2.070 70 A HA -0.178 4.142 4.320 0.000 0.000 0.220 70 A C 2.343 179.978 177.584 0.085 0.000 1.159 70 A CA 1.157 53.244 52.037 0.084 0.000 0.656 70 A CB -0.445 18.580 19.000 0.043 0.000 0.800 70 A HN 0.343 nan 8.150 nan 0.000 0.453 71 R N 0.131 120.678 120.500 0.077 0.000 2.152 71 R HA -0.105 4.235 4.340 0.000 0.000 0.232 71 R C 0.611 176.928 176.300 0.029 0.000 1.117 71 R CA 1.375 57.503 56.100 0.046 0.000 0.981 71 R CB -0.128 30.193 30.300 0.036 0.000 0.870 71 R HN 0.796 nan 8.270 nan 0.000 0.451 72 N N -0.658 118.067 118.700 0.041 0.000 2.387 72 N HA 0.019 4.759 4.740 0.000 0.000 0.259 72 N C -1.031 174.282 175.510 -0.328 0.000 1.369 72 N CA -0.240 52.747 53.050 -0.104 0.000 0.867 72 N CB 0.119 38.523 38.487 -0.137 0.000 1.341 72 N HN 0.105 nan 8.380 nan 0.000 0.495 73 H N -0.783 118.290 119.070 0.005 0.000 2.865 73 H HA 0.433 4.989 4.556 -0.000 0.000 0.372 73 H C -0.157 175.174 175.328 0.005 0.000 1.173 73 H CA -0.680 55.371 56.048 0.005 0.000 1.147 73 H CB 1.782 31.547 29.762 0.005 0.000 1.805 73 H HN -0.129 nan 8.280 nan 0.000 0.553 74 D N 0.203 120.676 120.400 0.122 0.000 2.346 74 D HA 0.287 4.927 4.640 0.000 0.000 0.206 74 D C -0.007 176.332 176.300 0.065 0.000 1.001 74 D CA 0.628 54.669 54.000 0.068 0.000 0.871 74 D CB 0.678 41.506 40.800 0.045 0.000 0.943 74 D HN 0.505 nan 8.370 nan 0.000 0.518 75 A N 0.046 122.915 122.820 0.081 0.000 2.589 75 A HA 0.549 4.869 4.320 0.000 0.000 0.296 75 A C -1.381 176.219 177.584 0.026 0.000 1.062 75 A CA -0.568 51.495 52.037 0.045 0.000 0.686 75 A CB 1.583 20.602 19.000 0.032 0.000 1.282 75 A HN -0.113 nan 8.150 nan 0.000 0.404 76 V N 1.389 121.304 119.914 0.002 0.000 2.588 76 V HA 0.574 4.694 4.120 0.000 0.000 0.304 76 V C -0.497 175.583 176.094 -0.023 0.000 1.042 76 V CA -0.658 61.622 62.300 -0.033 0.000 0.877 76 V CB 1.815 33.616 31.823 -0.036 0.000 0.996 76 V HN 0.759 nan 8.190 nan 0.000 0.425 77 V N 3.642 123.537 119.914 -0.031 0.000 2.370 77 V HA 0.715 4.835 4.120 0.000 0.000 0.283 77 V C 0.484 176.566 176.094 -0.020 0.000 1.023 77 V CA -0.477 61.812 62.300 -0.019 0.000 0.857 77 V CB 1.578 33.393 31.823 -0.014 0.000 0.985 77 V HN 1.001 nan 8.190 nan 0.000 0.443 78 A N 6.985 129.797 122.820 -0.013 0.000 2.260 78 A HA 0.833 5.153 4.320 0.000 0.000 0.308 78 A C -0.648 176.935 177.584 -0.001 0.000 1.254 78 A CA -0.341 51.691 52.037 -0.010 0.000 0.874 78 A CB 0.253 19.247 19.000 -0.011 0.000 1.153 78 A HN 0.807 nan 8.150 nan 0.000 0.527 79 L N 2.410 123.636 121.223 0.006 0.000 2.362 79 L HA 0.884 5.224 4.340 0.000 0.000 0.271 79 L C 0.541 177.431 176.870 0.032 0.000 1.002 79 L CA -0.413 54.438 54.840 0.018 0.000 0.818 79 L CB 2.437 44.508 42.059 0.019 0.000 1.298 79 L HN 0.946 nan 8.230 nan 0.000 0.420 80 G N 1.162 109.989 108.800 0.046 0.000 2.349 80 G HA2 0.524 4.484 3.960 0.000 0.000 0.294 80 G HA3 0.524 4.484 3.960 0.000 0.000 0.294 80 G C -2.156 172.802 174.900 0.097 0.000 1.380 80 G CA -0.473 44.672 45.100 0.075 0.000 0.811 80 G HN 0.299 nan 8.290 nan 0.000 0.519 81 V N 0.042 120.052 119.914 0.160 0.000 2.567 81 V HA 0.580 4.700 4.120 0.000 0.000 0.298 81 V C -0.517 175.743 176.094 0.276 0.000 1.047 81 V CA -0.670 61.743 62.300 0.188 0.000 0.880 81 V CB 1.538 33.479 31.823 0.198 0.000 1.009 81 V HN 0.807 nan 8.190 nan 0.000 0.429 82 V N 6.210 126.246 119.914 0.203 0.000 2.378 82 V HA 0.568 4.688 4.120 0.000 0.000 0.288 82 V C -0.286 176.036 176.094 0.381 0.000 1.016 82 V CA -0.384 62.074 62.300 0.264 0.000 0.840 82 V CB 1.661 33.541 31.823 0.094 0.000 0.994 82 V HN 0.717 nan 8.190 nan 0.000 0.431 83 I N 4.278 125.056 120.570 0.346 0.000 2.378 83 I HA 0.504 4.674 4.170 0.000 0.000 0.291 83 I C 0.491 176.666 176.117 0.098 0.000 0.992 83 I CA -0.613 60.772 61.300 0.141 0.000 1.154 83 I CB 1.582 39.564 38.000 -0.030 0.000 1.315 83 I HN 0.550 nan 8.210 nan 0.000 0.448 84 R N 3.877 124.144 120.500 -0.390 0.000 2.570 84 R HA 0.337 4.677 4.340 0.000 0.000 0.277 84 R C 0.225 176.443 176.300 -0.137 0.000 1.039 84 R CA 0.338 56.119 56.100 -0.532 0.000 1.065 84 R CB 0.708 30.391 30.300 -1.028 0.000 0.964 84 R HN 0.922 nan 8.270 nan 0.000 0.428 85 G N 1.187 109.988 108.800 0.002 0.000 3.341 85 G HA2 0.017 3.977 3.960 0.000 0.000 0.177 85 G HA3 0.017 3.977 3.960 0.000 0.000 0.177 85 G C -0.001 174.923 174.900 0.039 0.000 1.236 85 G CA -0.200 44.929 45.100 0.048 0.000 0.888 85 G HN 0.536 nan 8.290 nan 0.000 0.644 86 Q N -0.052 119.794 119.800 0.076 0.000 2.302 86 Q HA 0.104 4.444 4.340 0.000 0.000 0.202 86 Q C 1.360 177.404 176.000 0.074 0.000 0.936 86 Q CA 0.940 56.781 55.803 0.063 0.000 0.886 86 Q CB 0.131 28.909 28.738 0.067 0.000 0.986 86 Q HN 0.601 nan 8.270 nan 0.000 0.487 87 T N -2.525 112.101 114.554 0.120 0.000 2.948 87 T HA 0.408 4.758 4.350 0.000 0.000 0.285 87 T C -2.186 172.578 174.700 0.107 0.000 1.019 87 T CA -1.976 60.189 62.100 0.109 0.000 1.013 87 T CB 1.782 70.745 68.868 0.159 0.000 1.117 87 T HN -0.244 nan 8.240 nan 0.000 0.533 88 P HA 0.002 nan 4.420 nan 0.000 0.236 88 P C 1.272 178.643 177.300 0.119 0.000 1.172 88 P CA 0.534 63.677 63.100 0.071 0.000 0.759 88 P CB -0.196 31.585 31.700 0.135 0.000 0.843 89 H N -1.376 117.808 119.070 0.189 0.000 2.321 89 H HA -0.204 4.352 4.556 -0.000 0.000 0.295 89 H C 1.783 177.174 175.328 0.105 0.000 1.102 89 H CA 1.571 57.717 56.048 0.163 0.000 1.266 89 H CB -0.990 28.831 29.762 0.099 0.000 1.363 89 H HN 0.213 nan 8.280 nan 0.000 0.492 90 F N 2.277 122.284 119.950 0.097 0.000 2.087 90 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 90 F C 2.107 177.865 175.800 -0.071 0.000 1.100 90 F CA 1.900 59.903 58.000 0.005 0.000 1.226 90 F CB -0.219 38.781 39.000 -0.001 0.000 0.983 90 F HN 0.076 nan 8.300 nan 0.000 0.479 91 D N -0.785 119.519 120.400 -0.159 0.000 2.117 91 D HA -0.226 4.414 4.640 0.000 0.000 0.197 91 D C 2.114 178.098 176.300 -0.525 0.000 0.987 91 D CA 1.862 55.603 54.000 -0.433 0.000 0.829 91 D CB -0.597 39.878 40.800 -0.543 0.000 0.961 91 D HN 0.399 nan 8.370 nan 0.000 0.460 92 Y N 0.931 121.177 120.300 -0.090 0.000 2.337 92 Y HA -0.073 4.478 4.550 0.000 0.000 0.293 92 Y C 2.553 178.385 175.900 -0.114 0.000 1.123 92 Y CA 0.030 58.081 58.100 -0.082 0.000 1.201 92 Y CB -0.722 37.711 38.460 -0.045 0.000 1.011 92 Y HN -0.194 nan 8.280 nan 0.000 0.545 93 V N -1.278 118.607 119.914 -0.047 0.000 2.295 93 V HA -0.337 3.783 4.120 0.000 0.000 0.246 93 V C 2.353 178.329 176.094 -0.196 0.000 1.049 93 V CA 1.839 64.061 62.300 -0.129 0.000 1.024 93 V CB -0.969 30.745 31.823 -0.181 0.000 0.648 93 V HN 0.518 nan 8.190 nan 0.000 0.447 94 C N 0.028 119.122 119.300 -0.344 0.000 2.429 94 C HA -0.161 4.299 4.460 0.000 0.000 0.277 94 C C 2.536 177.410 174.990 -0.194 0.000 1.262 94 C CA 0.912 59.728 59.018 -0.336 0.000 1.733 94 C CB -1.125 26.283 27.740 -0.555 0.000 2.010 94 C HN 0.607 nan 8.230 nan 0.000 0.483 95 D N 1.001 121.303 120.400 -0.163 0.000 2.104 95 D HA -0.098 4.542 4.640 0.000 0.000 0.194 95 D C 2.306 178.581 176.300 -0.042 0.000 0.994 95 D CA 1.812 55.766 54.000 -0.077 0.000 0.830 95 D CB -0.591 40.197 40.800 -0.019 0.000 0.959 95 D HN 0.500 nan 8.370 nan 0.000 0.452 96 A N 0.528 123.328 122.820 -0.033 0.000 1.877 96 A HA -0.145 4.175 4.320 0.000 0.000 0.216 96 A C 2.550 180.109 177.584 -0.041 0.000 1.186 96 A CA 1.393 53.414 52.037 -0.026 0.000 0.620 96 A CB -0.791 18.196 19.000 -0.022 0.000 0.822 96 A HN 0.151 nan 8.150 nan 0.000 0.443 97 V N -0.214 119.662 119.914 -0.064 0.000 2.295 97 V HA -0.236 3.884 4.120 0.000 0.000 0.246 97 V C 2.762 178.827 176.094 -0.048 0.000 1.049 97 V CA 2.502 64.767 62.300 -0.059 0.000 1.024 97 V CB -1.339 30.438 31.823 -0.076 0.000 0.648 97 V HN 0.619 nan 8.190 nan 0.000 0.447 98 T N -0.500 114.021 114.554 -0.055 0.000 2.652 98 T HA -0.284 4.066 4.350 0.000 0.000 0.267 98 T C 1.945 176.628 174.700 -0.028 0.000 1.039 98 T CA 1.864 63.939 62.100 -0.042 0.000 1.153 98 T CB -0.301 68.538 68.868 -0.048 0.000 0.863 98 T HN 0.531 nan 8.240 nan 0.000 0.428 99 Q N 0.171 119.956 119.800 -0.026 0.000 2.084 99 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 99 Q C 2.747 178.738 176.000 -0.014 0.000 0.978 99 Q CA 1.414 57.208 55.803 -0.016 0.000 0.844 99 Q CB -0.474 28.257 28.738 -0.011 0.000 0.898 99 Q HN 0.611 nan 8.270 nan 0.000 0.426 100 G N 0.801 109.590 108.800 -0.018 0.000 2.414 100 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 100 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 100 G C 1.393 176.285 174.900 -0.013 0.000 1.188 100 G CA 0.451 45.542 45.100 -0.015 0.000 0.783 100 G HN 0.166 nan 8.290 nan 0.000 0.537 101 L N 0.533 121.747 121.223 -0.016 0.000 2.083 101 L HA -0.082 4.258 4.340 0.000 0.000 0.209 101 L C 3.161 180.025 176.870 -0.009 0.000 1.083 101 L CA 1.470 56.302 54.840 -0.013 0.000 0.752 101 L CB -0.839 41.211 42.059 -0.016 0.000 0.899 101 L HN 0.196 nan 8.230 nan 0.000 0.433 102 T N -0.698 113.850 114.554 -0.010 0.000 2.674 102 T HA -0.227 4.123 4.350 0.000 0.000 0.265 102 T C 1.985 176.683 174.700 -0.005 0.000 1.039 102 T CA 1.509 63.605 62.100 -0.007 0.000 1.150 102 T CB -0.208 68.655 68.868 -0.009 0.000 0.864 102 T HN 0.286 nan 8.240 nan 0.000 0.427 103 R N 0.769 121.266 120.500 -0.005 0.000 2.083 103 R HA -0.102 4.238 4.340 0.000 0.000 0.237 103 R C 2.311 178.611 176.300 -0.001 0.000 1.137 103 R CA 1.452 57.551 56.100 -0.003 0.000 0.951 103 R CB -0.721 29.577 30.300 -0.004 0.000 0.851 103 R HN 0.215 nan 8.270 nan 0.000 0.434 104 V N 1.317 121.230 119.914 -0.001 0.000 2.332 104 V HA -0.294 3.826 4.120 0.000 0.000 0.248 104 V C 2.533 178.630 176.094 0.004 0.000 1.055 104 V CA 2.170 64.471 62.300 0.001 0.000 1.038 104 V CB -0.584 31.239 31.823 0.000 0.000 0.651 104 V HN 0.676 nan 8.190 nan 0.000 0.450 105 S N -0.002 115.700 115.700 0.003 0.000 2.368 105 S HA -0.141 4.329 4.470 0.000 0.000 0.225 105 S C 1.954 176.557 174.600 0.006 0.000 1.030 105 S CA 1.599 59.803 58.200 0.005 0.000 0.999 105 S CB -0.583 62.619 63.200 0.003 0.000 0.844 105 S HN 0.518 nan 8.310 nan 0.000 0.459 106 L N 1.132 122.357 121.223 0.004 0.000 2.095 106 L HA -0.003 4.337 4.340 0.000 0.000 0.204 106 L C 2.408 179.280 176.870 0.005 0.000 1.080 106 L CA 1.217 56.060 54.840 0.004 0.000 0.759 106 L CB -0.675 41.385 42.059 0.002 0.000 0.914 106 L HN 0.204 nan 8.230 nan 0.000 0.439 107 D N 0.015 120.418 120.400 0.004 0.000 2.123 107 D HA -0.170 4.470 4.640 0.000 0.000 0.196 107 D C 2.268 178.573 176.300 0.008 0.000 0.992 107 D CA 1.863 55.866 54.000 0.005 0.000 0.833 107 D CB -0.018 40.785 40.800 0.005 0.000 0.954 107 D HN 0.314 nan 8.370 nan 0.000 0.455 108 S N -1.294 114.412 115.700 0.010 0.000 2.535 108 S HA 0.099 4.569 4.470 0.000 0.000 0.214 108 S C 0.697 175.306 174.600 0.014 0.000 0.980 108 S CA 0.170 58.379 58.200 0.014 0.000 0.907 108 S CB 0.249 63.461 63.200 0.019 0.000 0.790 108 S HN -0.015 nan 8.310 nan 0.000 0.510 109 S N 1.004 116.711 115.700 0.012 0.000 3.549 109 S HA -0.122 4.348 4.470 0.000 0.000 0.366 109 S C -0.129 174.481 174.600 0.016 0.000 1.012 109 S CA 0.993 59.201 58.200 0.012 0.000 1.141 109 S CB -2.214 60.993 63.200 0.011 0.000 0.910 109 S HN 0.780 nan 8.310 nan 0.000 0.471 110 T N 2.294 116.858 114.554 0.018 0.000 2.881 110 T HA 0.522 4.872 4.350 0.000 0.000 0.290 110 T C -2.885 171.826 174.700 0.018 0.000 1.000 110 T CA -1.457 60.657 62.100 0.023 0.000 0.978 110 T CB 2.063 70.950 68.868 0.031 0.000 0.997 110 T HN -0.165 nan 8.240 nan 0.000 0.443 111 P HA 0.270 nan 4.420 nan 0.000 0.267 111 P C -0.797 176.509 177.300 0.010 0.000 1.205 111 P CA -0.402 62.705 63.100 0.013 0.000 0.765 111 P CB 0.270 31.978 31.700 0.014 0.000 0.828 112 I N 2.434 123.007 120.570 0.005 0.000 2.405 112 I HA 0.356 4.526 4.170 0.000 0.000 0.280 112 I C 0.504 176.620 176.117 -0.002 0.000 1.027 112 I CA -1.372 59.927 61.300 -0.000 0.000 1.161 112 I CB 0.544 38.542 38.000 -0.003 0.000 1.300 112 I HN 0.271 nan 8.210 nan 0.000 0.463 113 A N 5.962 128.781 122.820 -0.002 0.000 2.401 113 A HA 0.253 4.573 4.320 0.000 0.000 0.259 113 A C 0.450 178.032 177.584 -0.003 0.000 1.103 113 A CA -0.369 51.667 52.037 -0.001 0.000 0.789 113 A CB 0.258 19.258 19.000 0.000 0.000 1.035 113 A HN 0.750 nan 8.150 nan 0.000 0.491 114 N N 2.420 121.118 118.700 -0.003 0.000 2.462 114 N HA 0.240 4.980 4.740 0.000 0.000 0.242 114 N C 0.293 175.804 175.510 0.001 0.000 1.010 114 N CA 0.290 53.338 53.050 -0.004 0.000 0.939 114 N CB 1.049 39.531 38.487 -0.007 0.000 1.127 114 N HN 0.650 nan 8.380 nan 0.000 0.509 115 G N 2.781 111.583 108.800 0.003 0.000 3.936 115 G HA2 0.201 4.161 3.960 0.000 0.000 0.296 115 G HA3 0.201 4.161 3.960 0.000 0.000 0.296 115 G C -0.133 174.775 174.900 0.015 0.000 1.121 115 G CA -0.161 44.944 45.100 0.009 0.000 0.899 115 G HN 0.403 nan 8.290 nan 0.000 0.542 116 V N 2.273 122.193 119.914 0.011 0.000 2.353 116 V HA 0.258 4.378 4.120 0.000 0.000 0.264 116 V C 0.540 176.649 176.094 0.024 0.000 1.049 116 V CA -0.590 61.720 62.300 0.016 0.000 0.896 116 V CB 0.915 32.737 31.823 -0.002 0.000 1.025 116 V HN 0.253 nan 8.190 nan 0.000 0.475 117 L N 5.210 126.457 121.223 0.041 0.000 2.453 117 L HA 0.314 4.654 4.340 0.000 0.000 0.272 117 L C 0.698 177.617 176.870 0.083 0.000 1.182 117 L CA 0.318 55.189 54.840 0.051 0.000 0.858 117 L CB 0.861 42.948 42.059 0.046 0.000 1.120 117 L HN 0.801 nan 8.230 nan 0.000 0.474 118 T N -1.110 113.509 114.554 0.108 0.000 3.009 118 T HA 0.478 4.828 4.350 0.000 0.000 0.346 118 T C -0.255 174.602 174.700 0.261 0.000 1.092 118 T CA -0.743 61.492 62.100 0.226 0.000 1.080 118 T CB 0.984 69.930 68.868 0.130 0.000 1.037 118 T HN 0.664 nan 8.240 nan 0.000 0.487 119 T N 0.298 114.976 114.554 0.206 0.000 2.930 119 T HA 0.521 4.871 4.350 0.000 0.000 0.290 119 T C 0.591 175.202 174.700 -0.148 0.000 1.052 119 T CA -0.947 61.172 62.100 0.031 0.000 1.017 119 T CB 1.703 70.569 68.868 -0.003 0.000 1.137 119 T HN 0.189 nan 8.240 nan 0.000 0.511 120 N N 0.723 119.319 118.700 -0.173 0.000 2.376 120 N HA 0.097 4.837 4.740 0.000 0.000 0.177 120 N C 0.862 176.269 175.510 -0.172 0.000 1.024 120 N CA 1.027 53.926 53.050 -0.250 0.000 0.893 120 N CB 0.087 38.465 38.487 -0.182 0.000 0.980 120 N HN 0.955 nan 8.380 nan 0.000 0.439 121 T N -3.228 111.259 114.554 -0.111 0.000 2.901 121 T HA 0.320 4.670 4.350 0.000 0.000 0.293 121 T C 0.797 175.450 174.700 -0.078 0.000 1.084 121 T CA -0.795 61.256 62.100 -0.082 0.000 1.008 121 T CB 2.750 71.582 68.868 -0.059 0.000 1.170 121 T HN -0.062 nan 8.240 nan 0.000 0.509 122 E N 0.311 120.467 120.200 -0.073 0.000 2.106 122 E HA -0.189 4.161 4.350 0.000 0.000 0.192 122 E C 1.757 178.323 176.600 -0.057 0.000 0.984 122 E CA 1.364 57.713 56.400 -0.085 0.000 0.806 122 E CB -0.012 29.648 29.700 -0.066 0.000 0.750 122 E HN 0.846 nan 8.360 nan 0.000 0.458 123 E N 0.314 120.489 120.200 -0.041 0.000 2.070 123 E HA -0.299 4.051 4.350 0.000 0.000 0.197 123 E C 2.151 178.734 176.600 -0.028 0.000 1.004 123 E CA 1.790 58.173 56.400 -0.029 0.000 0.805 123 E CB 0.022 29.706 29.700 -0.025 0.000 0.744 123 E HN 0.342 nan 8.360 nan 0.000 0.451 124 Q N -0.373 119.407 119.800 -0.033 0.000 2.084 124 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 124 Q C 2.182 178.169 176.000 -0.022 0.000 0.978 124 Q CA 1.407 57.194 55.803 -0.026 0.000 0.844 124 Q CB -0.151 28.569 28.738 -0.029 0.000 0.898 124 Q HN 0.373 nan 8.270 nan 0.000 0.426 125 A N 0.753 123.553 122.820 -0.034 0.000 1.898 125 A HA -0.148 4.172 4.320 0.000 0.000 0.216 125 A C 2.062 179.634 177.584 -0.020 0.000 1.181 125 A CA 1.006 53.026 52.037 -0.030 0.000 0.620 125 A CB -0.675 18.286 19.000 -0.065 0.000 0.819 125 A HN 0.285 nan 8.150 nan 0.000 0.442 126 L N -0.563 120.646 121.223 -0.024 0.000 2.042 126 L HA -0.214 4.126 4.340 0.000 0.000 0.210 126 L C 2.229 179.095 176.870 -0.007 0.000 1.076 126 L CA 1.732 56.564 54.840 -0.013 0.000 0.749 126 L CB -0.578 41.472 42.059 -0.014 0.000 0.893 126 L HN 0.335 nan 8.230 nan 0.000 0.432 127 D N -0.063 120.332 120.400 -0.009 0.000 2.350 127 D HA -0.127 4.513 4.640 0.000 0.000 0.216 127 D C 1.779 178.078 176.300 -0.002 0.000 0.968 127 D CA 0.919 54.916 54.000 -0.005 0.000 0.894 127 D CB 0.202 40.998 40.800 -0.007 0.000 0.909 127 D HN 0.171 nan 8.370 nan 0.000 0.520 128 R N -1.146 119.354 120.500 -0.000 0.000 2.508 128 R HA 0.407 4.747 4.340 0.000 0.000 0.300 128 R C 0.971 177.275 176.300 0.007 0.000 0.970 128 R CA 0.235 56.337 56.100 0.004 0.000 1.102 128 R CB 0.976 31.280 30.300 0.006 0.000 1.246 128 R HN -0.041 nan 8.270 nan 0.000 0.539 129 A N 0.503 123.327 122.820 0.007 0.000 2.387 129 A HA 0.313 4.633 4.320 0.000 0.000 0.234 129 A C 1.191 178.781 177.584 0.009 0.000 1.253 129 A CA 0.359 52.402 52.037 0.011 0.000 0.894 129 A CB 0.074 19.082 19.000 0.012 0.000 0.963 129 A HN 0.302 nan 8.150 nan 0.000 0.508 130 G N -0.028 108.776 108.800 0.007 0.000 2.323 130 G HA2 -0.232 3.728 3.960 0.000 0.000 0.292 130 G HA3 -0.232 3.728 3.960 0.000 0.000 0.292 130 G C 0.060 174.964 174.900 0.006 0.000 1.040 130 G CA 0.564 45.667 45.100 0.006 0.000 0.942 130 G HN 0.466 nan 8.290 nan 0.000 0.506 131 L N -0.965 120.261 121.223 0.005 0.000 2.466 131 L HA 0.314 4.654 4.340 0.000 0.000 0.257 131 L C -0.123 176.749 176.870 0.003 0.000 1.189 131 L CA -1.962 52.880 54.840 0.005 0.000 0.813 131 L CB 0.478 42.540 42.059 0.004 0.000 1.118 131 L HN -0.072 nan 8.230 nan 0.000 0.471 132 P HA -0.217 nan 4.420 nan 0.000 0.220 132 P C 1.049 178.350 177.300 0.001 0.000 1.155 132 P CA 1.773 64.874 63.100 0.002 0.000 0.880 132 P CB -0.045 31.656 31.700 0.002 0.000 0.790 133 T N -6.280 108.274 114.554 0.001 0.000 3.069 133 T HA 0.223 4.573 4.350 0.000 0.000 0.252 133 T C 0.698 175.398 174.700 -0.000 0.000 1.053 133 T CA -0.321 61.779 62.100 -0.000 0.000 0.964 133 T CB -0.474 68.393 68.868 -0.001 0.000 1.005 133 T HN -0.132 nan 8.240 nan 0.000 0.532 134 S N 1.223 116.923 115.700 0.000 0.000 2.576 134 S HA 0.566 5.036 4.470 0.000 0.000 0.276 134 S C 1.702 176.302 174.600 0.000 0.000 1.339 134 S CA -0.178 58.022 58.200 0.000 0.000 1.039 134 S CB 0.986 64.187 63.200 0.001 0.000 0.902 134 S HN 0.562 nan 8.310 nan 0.000 0.516 135 A N 1.954 124.774 122.820 -0.000 0.000 1.930 135 A HA 0.001 4.321 4.320 0.000 0.000 0.217 135 A C 0.815 178.400 177.584 0.001 0.000 1.175 135 A CA 1.225 53.262 52.037 0.000 0.000 0.627 135 A CB -0.334 18.665 19.000 -0.001 0.000 0.815 135 A HN 0.905 nan 8.150 nan 0.000 0.443 136 E N -2.354 117.847 120.200 0.002 0.000 2.454 136 E HA 0.474 4.824 4.350 0.000 0.000 0.279 136 E C -2.062 174.541 176.600 0.005 0.000 1.029 136 E CA -0.889 55.513 56.400 0.003 0.000 0.831 136 E CB 0.781 30.484 29.700 0.004 0.000 1.405 136 E HN -0.083 nan 8.360 nan 0.000 0.463 137 D N 0.402 120.805 120.400 0.006 0.000 2.440 137 D HA 0.176 4.816 4.640 0.000 0.000 0.252 137 D C 0.128 176.433 176.300 0.008 0.000 1.180 137 D CA -0.521 53.483 54.000 0.007 0.000 0.894 137 D CB 1.780 42.584 40.800 0.007 0.000 1.111 137 D HN 0.478 nan 8.370 nan 0.000 0.544 138 K N 2.186 122.592 120.400 0.010 0.000 2.147 138 K HA -0.004 4.316 4.320 0.000 0.000 0.205 138 K C 1.701 178.307 176.600 0.010 0.000 1.049 138 K CA 1.696 57.990 56.287 0.010 0.000 0.936 138 K CB -0.271 32.237 32.500 0.013 0.000 0.722 138 K HN 0.435 nan 8.250 nan 0.000 0.446 139 G N -0.106 108.701 108.800 0.011 0.000 2.394 139 G HA2 -0.182 3.778 3.960 0.000 0.000 0.214 139 G HA3 -0.182 3.778 3.960 0.000 0.000 0.214 139 G C 1.627 176.532 174.900 0.008 0.000 1.176 139 G CA 0.782 45.888 45.100 0.010 0.000 0.786 139 G HN 0.412 nan 8.290 nan 0.000 0.533 140 A N 0.581 123.406 122.820 0.007 0.000 1.865 140 A HA -0.140 4.180 4.320 0.000 0.000 0.217 140 A C 2.330 179.917 177.584 0.006 0.000 1.191 140 A CA 2.092 54.133 52.037 0.006 0.000 0.623 140 A CB -0.603 18.400 19.000 0.006 0.000 0.826 140 A HN 0.442 nan 8.150 nan 0.000 0.444 141 Q N -0.787 119.016 119.800 0.006 0.000 2.061 141 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 141 Q C 2.420 178.424 176.000 0.005 0.000 0.984 141 Q CA 1.641 57.447 55.803 0.006 0.000 0.846 141 Q CB -0.419 28.322 28.738 0.006 0.000 0.902 141 Q HN 0.702 nan 8.270 nan 0.000 0.421 142 A N 0.227 123.050 122.820 0.005 0.000 1.933 142 A HA -0.165 4.155 4.320 0.000 0.000 0.218 142 A C 2.197 179.783 177.584 0.004 0.000 1.175 142 A CA 1.799 53.839 52.037 0.004 0.000 0.628 142 A CB -0.704 18.298 19.000 0.004 0.000 0.814 142 A HN 0.335 nan 8.150 nan 0.000 0.444 143 T N -0.334 114.222 114.554 0.004 0.000 2.777 143 T HA -0.091 4.259 4.350 0.000 0.000 0.266 143 T C 1.895 176.598 174.700 0.005 0.000 1.040 143 T CA 1.421 63.523 62.100 0.004 0.000 1.141 143 T CB -0.453 68.418 68.868 0.004 0.000 0.868 143 T HN 0.155 nan 8.240 nan 0.000 0.444 144 V N 2.016 121.933 119.914 0.005 0.000 2.282 144 V HA -0.241 3.879 4.120 0.000 0.000 0.249 144 V C 2.929 179.026 176.094 0.006 0.000 1.057 144 V CA 1.897 64.200 62.300 0.006 0.000 1.032 144 V CB -1.303 30.523 31.823 0.005 0.000 0.645 144 V HN 0.549 nan 8.190 nan 0.000 0.447 145 A N -0.109 122.715 122.820 0.006 0.000 1.877 145 A HA -0.127 4.193 4.320 0.000 0.000 0.216 145 A C 2.449 180.037 177.584 0.007 0.000 1.186 145 A CA 2.245 54.286 52.037 0.006 0.000 0.620 145 A CB -0.889 18.114 19.000 0.005 0.000 0.822 145 A HN 0.599 nan 8.150 nan 0.000 0.443 146 A N -0.292 122.532 122.820 0.007 0.000 1.883 146 A HA -0.078 4.242 4.320 0.000 0.000 0.217 146 A C 2.210 179.801 177.584 0.012 0.000 1.186 146 A CA 1.631 53.673 52.037 0.009 0.000 0.624 146 A CB -0.628 18.376 19.000 0.006 0.000 0.822 146 A HN 0.480 nan 8.150 nan 0.000 0.444 147 L N -1.037 120.193 121.223 0.011 0.000 2.044 147 L HA -0.132 4.208 4.340 0.000 0.000 0.205 147 L C 3.126 180.003 176.870 0.011 0.000 1.075 147 L CA 0.959 55.806 54.840 0.012 0.000 0.747 147 L CB -0.622 41.443 42.059 0.011 0.000 0.903 147 L HN 0.433 nan 8.230 nan 0.000 0.435 148 A N -0.150 122.675 122.820 0.009 0.000 1.908 148 A HA -0.209 4.111 4.320 0.000 0.000 0.218 148 A C 2.353 179.943 177.584 0.010 0.000 1.181 148 A CA 2.450 54.492 52.037 0.008 0.000 0.627 148 A CB -0.934 18.070 19.000 0.007 0.000 0.818 148 A HN 0.408 nan 8.150 nan 0.000 0.445 149 T N 0.139 114.700 114.554 0.011 0.000 2.821 149 T HA 0.074 4.424 4.350 0.000 0.000 0.267 149 T C 2.210 176.920 174.700 0.016 0.000 1.046 149 T CA 1.326 63.434 62.100 0.013 0.000 1.139 149 T CB -0.395 68.480 68.868 0.012 0.000 0.871 149 T HN 0.590 nan 8.240 nan 0.000 0.454 150 A N 1.416 124.247 122.820 0.017 0.000 1.902 150 A HA 0.028 4.348 4.320 0.000 0.000 0.217 150 A C 2.284 179.879 177.584 0.018 0.000 1.181 150 A CA 1.148 53.197 52.037 0.020 0.000 0.623 150 A CB -0.849 18.165 19.000 0.023 0.000 0.818 150 A HN 0.465 nan 8.150 nan 0.000 0.443 151 L N -0.860 120.371 121.223 0.013 0.000 2.083 151 L HA -0.153 4.187 4.340 0.000 0.000 0.209 151 L C 2.781 179.659 176.870 0.014 0.000 1.083 151 L CA 1.678 56.523 54.840 0.008 0.000 0.752 151 L CB -0.856 41.205 42.059 0.004 0.000 0.899 151 L HN 0.337 nan 8.230 nan 0.000 0.433 152 T N 0.264 114.828 114.554 0.017 0.000 2.708 152 T HA -0.153 4.197 4.350 0.000 0.000 0.266 152 T C 1.977 176.697 174.700 0.033 0.000 1.037 152 T CA 1.229 63.342 62.100 0.022 0.000 1.146 152 T CB -0.237 68.642 68.868 0.018 0.000 0.865 152 T HN 0.179 nan 8.240 nan 0.000 0.435 153 L N 0.482 121.723 121.223 0.030 0.000 2.046 153 L HA -0.111 4.229 4.340 0.000 0.000 0.208 153 L C 2.988 179.890 176.870 0.053 0.000 1.077 153 L CA 1.149 56.011 54.840 0.036 0.000 0.747 153 L CB -0.456 41.620 42.059 0.028 0.000 0.896 153 L HN 0.102 nan 8.230 nan 0.000 0.432 154 R N 0.037 120.566 120.500 0.049 0.000 2.091 154 R HA -0.208 4.132 4.340 0.000 0.000 0.238 154 R C 2.062 178.436 176.300 0.123 0.000 1.136 154 R CA 1.423 57.560 56.100 0.063 0.000 0.959 154 R CB -0.513 29.798 30.300 0.019 0.000 0.856 154 R HN 0.493 nan 8.270 nan 0.000 0.437 155 E N 0.579 120.839 120.200 0.099 0.000 2.152 155 E HA -0.102 4.248 4.350 0.000 0.000 0.192 155 E C 2.336 179.095 176.600 0.264 0.000 0.983 155 E CA 1.076 57.579 56.400 0.172 0.000 0.818 155 E CB 0.032 29.774 29.700 0.071 0.000 0.758 155 E HN 0.250 nan 8.360 nan 0.000 0.467 156 L N 0.791 122.093 121.223 0.131 0.000 2.156 156 L HA 0.084 4.424 4.340 0.000 0.000 0.208 156 L C 1.899 178.784 176.870 0.025 0.000 1.095 156 L CA 1.319 56.198 54.840 0.066 0.000 0.770 156 L CB -1.041 nan 42.059 nan 0.000 0.914 156 L HN -0.016 nan 8.230 nan 0.000 0.439 157 R N -0.671 119.864 120.500 0.058 0.000 2.517 157 R HA 0.679 5.019 4.340 0.000 0.000 0.250 157 R C 0.688 176.937 176.300 -0.084 0.000 1.213 157 R CA -0.096 56.008 56.100 0.008 0.000 1.146 157 R CB 0.342 30.669 30.300 0.046 0.000 1.279 157 R HN 0.481 nan 8.270 nan 0.000 0.597 158 A N 2.001 124.781 122.820 -0.066 0.000 2.522 158 A HA 0.166 4.486 4.320 0.000 0.000 0.256 158 A C -0.432 177.130 177.584 -0.036 0.000 1.086 158 A CA 0.385 52.351 52.037 -0.118 0.000 0.763 158 A CB -0.450 18.522 19.000 -0.046 0.000 1.024 158 A HN 0.835 nan 8.150 nan 0.000 0.502 159 H N -0.103 118.967 119.070 0.000 0.000 2.987 159 H HA 0.652 5.208 4.556 0.000 0.000 0.316 159 H C -0.799 174.529 175.328 -0.000 0.000 1.380 159 H CA -0.244 55.804 56.048 -0.000 0.000 1.160 159 H CB 0.653 30.416 29.762 0.000 0.000 1.865 159 H HN 0.767 nan 8.280 nan 0.000 0.521 160 S N 0.000 115.775 115.700 0.125 0.000 2.498 160 S HA 0.000 4.470 4.470 0.000 0.000 0.327 160 S CA 0.000 58.274 58.200 0.123 0.000 1.107 160 S CB 0.000 63.269 63.200 0.115 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517