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 1vq7_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.881 175.800 0.135 0.000 0.967 10 F CA 0.000 58.080 58.000 0.133 0.000 1.383 10 F CB 0.000 39.082 39.000 0.137 0.000 1.145 11 H N 1.667 120.140 119.070 -0.996 0.000 2.343 11 H HA 0.119 4.675 4.556 -0.000 0.000 0.303 11 H C 1.740 176.923 175.328 -0.242 0.000 1.068 11 H CA 1.639 57.373 56.048 -0.524 0.000 1.359 11 H CB -0.894 28.418 29.762 -0.750 0.000 1.402 11 H HN 0.642 nan 8.280 nan 0.000 0.515 12 E N 0.569 120.126 120.200 -1.073 0.000 2.136 12 E HA -0.157 4.193 4.350 -0.000 0.000 0.202 12 E C 0.800 177.251 176.600 -0.248 0.000 1.019 12 E CA 1.413 57.448 56.400 -0.607 0.000 0.819 12 E CB 0.076 29.439 29.700 -0.561 0.000 0.739 12 E HN 0.259 nan 8.360 nan 0.000 0.458 13 M N 0.252 119.753 119.600 -0.165 0.000 2.853 13 M HA 0.174 4.654 4.480 -0.000 0.000 0.274 13 M C 0.575 176.900 176.300 0.042 0.000 1.289 13 M CA 0.431 55.715 55.300 -0.027 0.000 1.031 13 M CB 0.428 33.038 32.600 0.018 0.000 1.352 13 M HN 0.073 nan 8.290 nan 0.000 0.485 14 R N 0.160 120.647 120.500 -0.023 0.000 2.688 14 R HA 0.105 4.445 4.340 -0.000 0.000 0.236 14 R C -0.058 176.204 176.300 -0.064 0.000 0.981 14 R CA 0.113 56.194 56.100 -0.032 0.000 1.139 14 R CB 0.799 31.131 30.300 0.052 0.000 1.677 14 R HN 0.546 nan 8.270 nan 0.000 0.554 15 E N 4.025 124.196 120.200 -0.049 0.000 2.406 15 E HA 0.162 4.512 4.350 -0.000 0.000 0.258 15 E C -2.319 174.206 176.600 -0.126 0.000 1.043 15 E CA -1.769 54.614 56.400 -0.029 0.000 0.929 15 E CB 0.025 29.735 29.700 0.018 0.000 0.969 15 E HN -0.124 nan 8.360 nan 0.000 0.462 16 P HA -0.137 nan 4.420 nan 0.000 0.271 16 P C -0.515 176.315 177.300 -0.783 0.000 1.212 16 P CA 0.498 63.252 63.100 -0.576 0.000 0.788 16 P CB 0.391 31.610 31.700 -0.803 0.000 0.865 17 R N -0.033 120.040 120.500 -0.711 0.000 2.728 17 R HA 0.568 4.908 4.340 -0.000 0.000 0.274 17 R C -1.558 174.589 176.300 -0.254 0.000 1.030 17 R CA -0.912 54.950 56.100 -0.397 0.000 0.876 17 R CB 0.653 30.861 30.300 -0.153 0.000 1.259 17 R HN 0.195 nan 8.270 nan 0.000 0.468 18 I N 1.845 122.391 120.570 -0.040 0.000 2.312 18 I HA 0.142 4.312 4.170 -0.000 0.000 0.290 18 I C 1.119 177.220 176.117 -0.027 0.000 1.008 18 I CA -0.245 61.061 61.300 0.011 0.000 1.226 18 I CB 1.791 39.865 38.000 0.123 0.000 1.371 18 I HN 0.880 nan 8.210 nan 0.000 0.468 19 E N 7.165 127.317 120.200 -0.079 0.000 2.060 19 E HA -0.020 4.330 4.350 -0.000 0.000 0.189 19 E C 0.044 176.615 176.600 -0.048 0.000 0.974 19 E CA 0.794 57.147 56.400 -0.077 0.000 0.808 19 E CB 0.519 30.123 29.700 -0.159 0.000 0.768 19 E HN 0.666 nan 8.360 nan 0.000 0.453 20 K N -1.092 119.270 120.400 -0.063 0.000 2.568 20 K HA 0.469 4.789 4.320 -0.000 0.000 0.273 20 K C -1.583 174.969 176.600 -0.081 0.000 0.951 20 K CA -0.917 55.333 56.287 -0.061 0.000 0.854 20 K CB 2.309 34.772 32.500 -0.062 0.000 1.424 20 K HN -0.115 nan 8.250 nan 0.000 0.427 21 V N 2.094 121.952 119.914 -0.093 0.000 2.409 21 V HA 0.294 4.414 4.120 -0.000 0.000 0.290 21 V C -0.872 175.110 176.094 -0.186 0.000 1.017 21 V CA -0.811 61.413 62.300 -0.126 0.000 0.841 21 V CB 1.634 33.421 31.823 -0.060 0.000 1.003 21 V HN 0.612 nan 8.190 nan 0.000 0.426 22 V N 5.857 125.657 119.914 -0.191 0.000 2.370 22 V HA 0.442 4.562 4.120 -0.000 0.000 0.279 22 V C 0.056 176.032 176.094 -0.197 0.000 1.029 22 V CA -0.636 61.554 62.300 -0.184 0.000 0.870 22 V CB 1.777 33.512 31.823 -0.147 0.000 0.984 22 V HN 0.717 nan 8.190 nan 0.000 0.451 23 V N 3.199 122.983 119.914 -0.216 0.000 2.313 23 V HA 0.628 4.747 4.120 -0.000 0.000 0.278 23 V C -0.273 175.782 176.094 -0.064 0.000 1.017 23 V CA -0.291 61.901 62.300 -0.180 0.000 0.823 23 V CB 0.900 32.536 31.823 -0.310 0.000 1.010 23 V HN 1.012 nan 8.190 nan 0.000 0.443 24 H N 5.777 124.761 119.070 -0.142 0.000 2.679 24 H HA 0.683 5.239 4.556 -0.000 0.000 0.367 24 H C -1.590 173.684 175.328 -0.089 0.000 1.162 24 H CA -1.734 54.249 56.048 -0.109 0.000 1.181 24 H CB 2.391 32.091 29.762 -0.103 0.000 1.693 24 H HN 0.662 nan 8.280 nan 0.000 0.538 25 M N 3.123 122.299 119.600 -0.708 0.000 2.016 25 M HA 0.244 4.724 4.480 -0.000 0.000 0.315 25 M C 0.310 176.207 176.300 -0.672 0.000 0.930 25 M CA -0.698 54.222 55.300 -0.634 0.000 0.899 25 M CB 1.599 34.032 32.600 -0.279 0.000 1.401 25 M HN 0.837 nan 8.290 nan 0.000 0.386 26 G N 3.742 112.040 108.800 -0.837 0.000 2.588 26 G HA2 0.354 4.314 3.960 -0.000 0.000 0.297 26 G HA3 0.354 4.314 3.960 -0.000 0.000 0.297 26 G C 0.482 175.278 174.900 -0.174 0.000 0.874 26 G CA -0.187 44.769 45.100 -0.240 0.000 1.607 26 G HN 0.697 nan 8.290 nan 0.000 0.486 27 I N 1.585 122.037 120.570 -0.196 0.000 5.414 27 I HA 0.412 4.582 4.170 -0.000 0.000 0.219 27 I C 1.883 177.814 176.117 -0.310 0.000 0.931 27 I CA 0.590 61.734 61.300 -0.261 0.000 1.560 27 I CB 0.211 38.019 38.000 -0.320 0.000 1.386 27 I HN 0.488 nan 8.210 nan 0.000 0.442 28 G N -0.623 107.895 108.800 -0.470 0.000 4.541 28 G HA2 0.140 4.100 3.960 -0.000 0.000 0.221 28 G HA3 0.140 4.100 3.960 -0.000 0.000 0.221 28 G C -0.354 174.368 174.900 -0.296 0.000 0.774 28 G CA -0.031 44.868 45.100 -0.334 0.000 1.044 28 G HN 0.788 nan 8.290 nan 0.000 0.768 36 N N 1.362 120.065 118.700 0.006 0.000 2.430 36 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 36 N C 1.563 177.068 175.510 -0.007 0.000 1.032 36 N CA 2.004 55.055 53.050 0.002 0.000 0.893 36 N CB -0.611 37.882 38.487 0.009 0.000 0.957 36 N HN 0.913 nan 8.380 nan 0.000 0.442 37 A N 1.525 124.335 122.820 -0.016 0.000 1.883 37 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 37 A C 2.129 179.695 177.584 -0.031 0.000 1.186 37 A CA 1.540 53.559 52.037 -0.030 0.000 0.624 37 A CB -0.769 18.197 19.000 -0.056 0.000 0.822 37 A HN 0.415 nan 8.150 nan 0.000 0.444 38 E N -0.011 120.170 120.200 -0.031 0.000 2.164 38 E HA -0.287 4.063 4.350 -0.000 0.000 0.206 38 E C 1.565 178.153 176.600 -0.020 0.000 1.032 38 E CA 1.454 57.837 56.400 -0.028 0.000 0.832 38 E CB -0.411 29.274 29.700 -0.024 0.000 0.742 38 E HN 0.617 nan 8.360 nan 0.000 0.460 39 D N 0.648 121.040 120.400 -0.014 0.000 2.160 39 D HA -0.231 4.409 4.640 -0.000 0.000 0.189 39 D C 2.202 178.500 176.300 -0.004 0.000 1.003 39 D CA 1.942 55.938 54.000 -0.008 0.000 0.846 39 D CB -0.533 40.265 40.800 -0.004 0.000 0.949 39 D HN 0.412 nan 8.370 nan 0.000 0.446 40 I N -1.110 119.458 120.570 -0.003 0.000 2.252 40 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 40 I C 2.613 178.736 176.117 0.010 0.000 1.102 40 I CA 0.931 62.235 61.300 0.006 0.000 1.385 40 I CB -0.695 37.309 38.000 0.008 0.000 1.064 40 I HN -0.064 nan 8.210 nan 0.000 0.414 41 L N 1.853 123.072 121.223 -0.007 0.000 2.013 41 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 41 L C 2.923 179.784 176.870 -0.016 0.000 1.073 41 L CA 1.943 56.772 54.840 -0.018 0.000 0.753 41 L CB -1.360 40.672 42.059 -0.046 0.000 0.890 41 L HN 0.454 nan 8.230 nan 0.000 0.432 42 G N -0.732 108.058 108.800 -0.016 0.000 2.450 42 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 42 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 42 G C 1.425 176.328 174.900 0.005 0.000 1.130 42 G CA 0.715 45.807 45.100 -0.013 0.000 0.760 42 G HN 0.466 nan 8.290 nan 0.000 0.557 43 E N -0.293 119.917 120.200 0.016 0.000 2.051 43 E HA 0.048 4.398 4.350 -0.000 0.000 0.189 43 E C 2.350 178.984 176.600 0.058 0.000 0.979 43 E CA 0.406 56.824 56.400 0.030 0.000 0.803 43 E CB -0.103 29.612 29.700 0.025 0.000 0.761 43 E HN 0.458 nan 8.360 nan 0.000 0.451 44 I N 1.616 122.234 120.570 0.081 0.000 2.493 44 I HA -0.211 3.959 4.170 -0.000 0.000 0.254 44 I C 2.304 178.572 176.117 0.253 0.000 1.160 44 I CA 1.514 62.912 61.300 0.163 0.000 1.445 44 I CB -0.015 38.107 38.000 0.202 0.000 1.086 44 I HN 0.213 nan 8.210 nan 0.000 0.433 45 T N -2.934 111.685 114.554 0.109 0.000 2.990 45 T HA 0.332 4.682 4.350 -0.000 0.000 0.237 45 T C 1.507 176.229 174.700 0.037 0.000 1.009 45 T CA 0.735 62.846 62.100 0.018 0.000 1.195 45 T CB 0.310 69.083 68.868 -0.159 0.000 0.885 45 T HN 0.388 nan 8.240 nan 0.000 0.424 46 G N 1.142 109.948 108.800 0.010 0.000 2.273 46 G HA2 0.016 3.976 3.960 -0.000 0.000 0.162 46 G HA3 0.016 3.976 3.960 -0.000 0.000 0.162 46 G C -0.150 174.745 174.900 -0.007 0.000 1.006 46 G CA 0.107 45.214 45.100 0.012 0.000 0.704 46 G HN 1.024 nan 8.290 nan 0.000 0.487 47 Q N -0.218 119.566 119.800 -0.026 0.000 2.511 47 Q HA 0.764 5.104 4.340 -0.000 0.000 0.289 47 Q C 0.134 176.112 176.000 -0.036 0.000 1.021 47 Q CA -1.230 54.555 55.803 -0.029 0.000 0.785 47 Q CB 0.912 29.630 28.738 -0.034 0.000 1.472 47 Q HN 0.149 nan 8.270 nan 0.000 0.411 48 M N 1.151 120.734 119.600 -0.030 0.000 2.214 48 M HA 0.055 4.535 4.480 -0.000 0.000 0.306 48 M C -1.990 174.287 176.300 -0.039 0.000 0.998 48 M CA -0.152 55.130 55.300 -0.030 0.000 1.071 48 M CB -0.297 32.288 32.600 -0.025 0.000 1.466 48 M HN 0.585 nan 8.290 nan 0.000 0.433 49 P HA 0.557 nan 4.420 nan 0.000 0.314 49 P C -1.407 175.874 177.300 -0.033 0.000 1.306 49 P CA -0.602 62.474 63.100 -0.039 0.000 0.782 49 P CB 0.933 32.612 31.700 -0.035 0.000 1.337 50 V N 0.048 119.944 119.914 -0.029 0.000 2.653 50 V HA 0.285 4.405 4.120 -0.000 0.000 0.298 50 V C -0.074 176.010 176.094 -0.018 0.000 1.097 50 V CA -0.863 61.423 62.300 -0.024 0.000 0.908 50 V CB 1.640 33.447 31.823 -0.026 0.000 1.024 50 V HN 0.421 nan 8.190 nan 0.000 0.435 51 R N 1.859 122.349 120.500 -0.018 0.000 2.758 51 R HA 0.313 4.653 4.340 -0.000 0.000 0.263 51 R C -0.050 176.243 176.300 -0.011 0.000 1.010 51 R CA 0.228 56.319 56.100 -0.016 0.000 1.114 51 R CB 0.331 30.621 30.300 -0.016 0.000 0.985 51 R HN 0.710 nan 8.270 nan 0.000 0.439 52 T N 3.640 118.190 114.554 -0.008 0.000 2.864 52 T HA 0.290 4.640 4.350 -0.000 0.000 0.299 52 T C 0.113 174.808 174.700 -0.009 0.000 1.011 52 T CA -0.733 61.367 62.100 -0.001 0.000 0.975 52 T CB 1.543 70.429 68.868 0.029 0.000 0.962 52 T HN 0.254 nan 8.240 nan 0.000 0.448 53 K N 1.568 121.961 120.400 -0.013 0.000 2.318 53 K HA 0.845 5.165 4.320 -0.000 0.000 0.243 53 K C -0.074 176.518 176.600 -0.013 0.000 1.047 53 K CA -0.874 55.405 56.287 -0.014 0.000 0.937 53 K CB 0.661 33.153 32.500 -0.014 0.000 1.225 53 K HN 0.611 nan 8.250 nan 0.000 0.506 54 A N 0.713 123.526 122.820 -0.012 0.000 2.515 54 A HA 0.437 4.757 4.320 -0.000 0.000 0.298 54 A C -1.352 176.228 177.584 -0.007 0.000 1.059 54 A CA -0.868 51.164 52.037 -0.009 0.000 0.698 54 A CB 1.186 20.182 19.000 -0.007 0.000 1.289 54 A HN 0.563 nan 8.150 nan 0.000 0.404 55 K N 1.266 121.663 120.400 -0.006 0.000 2.098 55 K HA 0.723 5.043 4.320 -0.000 0.000 0.258 55 K C -0.413 176.188 176.600 0.002 0.000 0.973 55 K CA -0.567 55.718 56.287 -0.004 0.000 0.898 55 K CB 1.194 33.690 32.500 -0.006 0.000 1.057 55 K HN 0.820 nan 8.250 nan 0.000 0.447 56 R N -0.561 119.942 120.500 0.004 0.000 3.853 56 R HA -0.144 4.196 4.340 -0.000 0.000 0.500 56 R C -0.859 175.449 176.300 0.014 0.000 0.241 56 R CA 0.536 56.641 56.100 0.009 0.000 1.562 56 R CB -1.098 29.207 30.300 0.008 0.000 1.072 56 R HN 0.677 nan 8.270 nan 0.000 0.532 57 T N 0.813 115.379 114.554 0.020 0.000 2.856 57 T HA 0.646 4.996 4.350 -0.000 0.000 0.283 57 T C -0.657 174.064 174.700 0.035 0.000 1.008 57 T CA -0.754 61.365 62.100 0.031 0.000 0.997 57 T CB 1.886 70.774 68.868 0.034 0.000 0.992 57 T HN 0.312 nan 8.240 nan 0.000 0.454 58 V N 1.356 121.299 119.914 0.049 0.000 2.962 58 V HA 0.559 4.679 4.120 -0.000 0.000 0.313 58 V C 1.437 177.573 176.094 0.070 0.000 1.099 58 V CA -0.825 61.505 62.300 0.050 0.000 0.971 58 V CB 1.951 33.802 31.823 0.046 0.000 1.028 58 V HN 1.012 nan 8.190 nan 0.000 0.430 59 G N 1.059 109.891 108.800 0.054 0.000 2.470 59 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.220 59 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.220 59 G C 0.654 175.600 174.900 0.076 0.000 1.121 59 G CA 0.707 45.837 45.100 0.051 0.000 0.766 59 G HN 0.939 nan 8.290 nan 0.000 0.553 60 E N -0.000 120.254 120.200 0.091 0.000 2.975 60 E HA 0.113 4.463 4.350 -0.000 0.000 0.301 60 E C 0.191 176.923 176.600 0.219 0.000 1.554 60 E CA -0.879 55.593 56.400 0.121 0.000 1.716 60 E CB -1.190 28.564 29.700 0.092 0.000 1.365 60 E HN 0.396 nan 8.360 nan 0.000 0.469 61 F N 1.144 121.107 119.950 0.021 0.000 3.021 61 F HA -0.284 4.243 4.527 -0.000 0.000 0.256 61 F C -0.264 175.553 175.800 0.028 0.000 0.976 61 F CA 0.409 58.422 58.000 0.021 0.000 0.861 61 F CB -0.341 38.671 39.000 0.020 0.000 0.778 61 F HN 0.339 nan 8.300 nan 0.000 0.765 62 D N 1.334 121.848 120.400 0.190 0.000 2.634 62 D HA 0.238 4.878 4.640 -0.000 0.000 0.318 62 D C 0.992 177.334 176.300 0.069 0.000 1.226 62 D CA -0.162 53.883 54.000 0.075 0.000 0.899 62 D CB -0.112 40.725 40.800 0.062 0.000 1.025 62 D HN 0.435 nan 8.370 nan 0.000 0.501 63 I N -1.789 118.828 120.570 0.079 0.000 2.731 63 I HA 0.297 4.467 4.170 -0.000 0.000 0.260 63 I C 1.212 177.347 176.117 0.030 0.000 1.138 63 I CA -0.378 60.963 61.300 0.069 0.000 1.461 63 I CB -0.033 38.033 38.000 0.109 0.000 1.128 63 I HN -0.086 nan 8.210 nan 0.000 0.438 64 R N 3.054 123.556 120.500 0.004 0.000 2.473 64 R HA -0.091 4.249 4.340 -0.000 0.000 0.315 64 R C 1.264 177.560 176.300 -0.006 0.000 0.972 64 R CA 0.379 56.473 56.100 -0.010 0.000 1.047 64 R CB 0.405 30.683 30.300 -0.036 0.000 0.932 64 R HN 0.521 nan 8.270 nan 0.000 0.411 65 E N 3.379 123.578 120.200 -0.002 0.000 1.997 65 E HA -0.115 4.235 4.350 -0.000 0.000 0.201 65 E C 0.274 176.869 176.600 -0.008 0.000 1.011 65 E CA 1.466 57.864 56.400 -0.002 0.000 0.847 65 E CB -0.231 29.469 29.700 -0.001 0.000 0.787 65 E HN 0.750 nan 8.360 nan 0.000 0.472 66 G N 1.214 110.009 108.800 -0.009 0.000 2.351 66 G HA2 0.358 4.318 3.960 -0.000 0.000 0.287 66 G HA3 0.358 4.318 3.960 -0.000 0.000 0.287 66 G C -1.264 173.626 174.900 -0.016 0.000 1.159 66 G CA 0.136 45.229 45.100 -0.012 0.000 0.929 66 G HN 0.478 nan 8.290 nan 0.000 0.435 67 D N 1.555 121.944 120.400 -0.018 0.000 2.602 67 D HA 0.117 4.757 4.640 -0.000 0.000 0.215 67 D C -3.289 172.997 176.300 -0.022 0.000 1.148 67 D CA -1.304 52.683 54.000 -0.022 0.000 0.764 67 D CB 0.452 41.234 40.800 -0.030 0.000 2.364 67 D HN 0.156 nan 8.370 nan 0.000 0.484 68 P HA 0.177 nan 4.420 nan 0.000 0.263 68 P C 0.285 177.566 177.300 -0.032 0.000 1.168 68 P CA 0.270 63.357 63.100 -0.023 0.000 0.759 68 P CB 0.594 32.282 31.700 -0.019 0.000 0.782 69 I N 0.326 120.871 120.570 -0.042 0.000 5.285 69 I HA 0.254 4.424 4.170 -0.000 0.000 0.351 69 I C 0.879 176.945 176.117 -0.085 0.000 1.206 69 I CA 0.085 61.342 61.300 -0.070 0.000 1.527 69 I CB 0.832 38.803 38.000 -0.048 0.000 1.694 69 I HN 0.485 nan 8.210 nan 0.000 0.585 70 G N 0.998 109.771 108.800 -0.045 0.000 2.645 70 G HA2 0.826 4.786 3.960 -0.000 0.000 0.292 70 G HA3 0.826 4.786 3.960 -0.000 0.000 0.292 70 G C -2.017 172.873 174.900 -0.016 0.000 1.415 70 G CA 0.047 45.121 45.100 -0.043 0.000 0.785 70 G HN 0.148 nan 8.290 nan 0.000 0.483 71 A N -0.434 122.374 122.820 -0.019 0.000 2.594 71 A HA 0.969 5.289 4.320 -0.000 0.000 0.291 71 A C -0.683 176.915 177.584 0.024 0.000 1.105 71 A CA -0.294 51.737 52.037 -0.009 0.000 0.694 71 A CB 2.157 21.132 19.000 -0.041 0.000 1.291 71 A HN 1.440 nan 8.150 nan 0.000 0.410 72 K N -0.725 119.681 120.400 0.009 0.000 2.548 72 K HA 0.809 5.129 4.320 -0.000 0.000 0.282 72 K C -1.936 174.635 176.600 -0.048 0.000 1.006 72 K CA -0.821 55.471 56.287 0.007 0.000 0.892 72 K CB 2.026 34.540 32.500 0.023 0.000 1.499 72 K HN 0.653 nan 8.250 nan 0.000 0.433 73 V N 1.083 120.946 119.914 -0.085 0.000 2.711 73 V HA 0.357 4.477 4.120 -0.000 0.000 0.304 73 V C -0.934 175.077 176.094 -0.139 0.000 1.097 73 V CA -0.684 61.547 62.300 -0.115 0.000 0.906 73 V CB 1.894 33.626 31.823 -0.152 0.000 1.015 73 V HN 0.954 nan 8.190 nan 0.000 0.427 74 T N 3.495 117.983 114.554 -0.110 0.000 2.753 74 T HA 0.758 5.108 4.350 -0.000 0.000 0.297 74 T C -0.556 174.080 174.700 -0.106 0.000 0.981 74 T CA -0.430 61.606 62.100 -0.106 0.000 0.956 74 T CB 0.539 69.363 68.868 -0.073 0.000 0.936 74 T HN 0.371 nan 8.240 nan 0.000 0.463 75 L N 3.637 124.782 121.223 -0.131 0.000 2.322 75 L HA 0.654 4.994 4.340 -0.000 0.000 0.279 75 L C 0.665 177.499 176.870 -0.059 0.000 1.036 75 L CA -0.931 53.845 54.840 -0.107 0.000 0.807 75 L CB 1.440 43.403 42.059 -0.159 0.000 1.226 75 L HN 0.562 nan 8.230 nan 0.000 0.433 76 R N 2.031 122.512 120.500 -0.032 0.000 2.673 76 R HA 0.415 4.755 4.340 -0.000 0.000 0.281 76 R C -0.984 175.319 176.300 0.006 0.000 0.991 76 R CA -0.806 55.287 56.100 -0.011 0.000 0.896 76 R CB 1.997 32.291 30.300 -0.010 0.000 1.201 76 R HN 0.720 nan 8.270 nan 0.000 0.457 77 D N 0.994 121.405 120.400 0.018 0.000 3.396 77 D HA -0.251 4.389 4.640 -0.000 0.000 0.196 77 D C 0.801 177.123 176.300 0.037 0.000 1.347 77 D CA 1.404 55.421 54.000 0.028 0.000 1.106 77 D CB -0.160 40.653 40.800 0.020 0.000 0.619 77 D HN 0.738 nan 8.370 nan 0.000 0.728 78 E N -0.071 120.149 120.200 0.033 0.000 2.147 78 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 78 E C 2.099 178.726 176.600 0.045 0.000 1.005 78 E CA 1.501 57.923 56.400 0.036 0.000 0.810 78 E CB -0.170 29.547 29.700 0.027 0.000 0.736 78 E HN 0.329 nan 8.360 nan 0.000 0.460 79 M N -0.018 119.603 119.600 0.034 0.000 2.202 79 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 79 M C 2.296 178.630 176.300 0.057 0.000 1.063 79 M CA 1.213 56.533 55.300 0.034 0.000 1.097 79 M CB -0.778 31.823 32.600 0.002 0.000 1.382 79 M HN 0.147 nan 8.290 nan 0.000 0.413 80 A N -0.499 122.355 122.820 0.056 0.000 1.984 80 A HA -0.041 4.279 4.320 -0.000 0.000 0.214 80 A C 2.070 179.755 177.584 0.168 0.000 1.173 80 A CA 0.730 52.820 52.037 0.088 0.000 0.673 80 A CB -0.246 18.783 19.000 0.048 0.000 0.830 80 A HN 0.490 nan 8.150 nan 0.000 0.453 81 E N 0.247 120.518 120.200 0.119 0.000 2.028 81 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 81 E C 1.541 178.194 176.600 0.087 0.000 0.984 81 E CA 1.042 57.502 56.400 0.099 0.000 0.800 81 E CB -0.228 29.507 29.700 0.058 0.000 0.758 81 E HN 0.655 nan 8.360 nan 0.000 0.448 82 E N -0.110 120.138 120.200 0.080 0.000 2.501 82 E HA -0.187 4.163 4.350 -0.000 0.000 0.203 82 E C 1.355 178.020 176.600 0.108 0.000 1.072 82 E CA 0.511 56.949 56.400 0.063 0.000 0.885 82 E CB -0.057 29.677 29.700 0.057 0.000 0.813 82 E HN 0.217 nan 8.360 nan 0.000 0.556 83 F N 0.006 119.961 119.950 0.009 0.000 2.419 83 F HA 0.130 4.657 4.527 -0.000 0.000 0.283 83 F C 1.683 177.510 175.800 0.045 0.000 1.044 83 F CA 0.267 58.279 58.000 0.020 0.000 1.376 83 F CB 0.048 39.057 39.000 0.016 0.000 1.131 83 F HN -0.145 nan 8.300 nan 0.000 0.585 84 L N 0.516 121.810 121.223 0.120 0.000 2.131 84 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 84 L C 2.119 178.957 176.870 -0.054 0.000 1.092 84 L CA 1.174 56.052 54.840 0.063 0.000 0.759 84 L CB -0.760 41.414 42.059 0.191 0.000 0.903 84 L HN 0.251 nan 8.230 nan 0.000 0.435 85 Q N -0.633 119.121 119.800 -0.076 0.000 2.508 85 Q HA -0.143 4.197 4.340 -0.000 0.000 0.214 85 Q C 1.504 177.427 176.000 -0.128 0.000 0.979 85 Q CA 1.667 57.395 55.803 -0.126 0.000 0.911 85 Q CB -0.045 28.615 28.738 -0.130 0.000 0.969 85 Q HN 0.677 nan 8.270 nan 0.000 0.504 86 T N -5.151 109.301 114.554 -0.170 0.000 3.010 86 T HA 0.332 4.682 4.350 -0.000 0.000 0.253 86 T C 1.744 176.319 174.700 -0.207 0.000 0.939 86 T CA 0.237 62.235 62.100 -0.170 0.000 0.910 86 T CB 0.015 68.780 68.868 -0.171 0.000 1.226 86 T HN 0.141 nan 8.240 nan 0.000 0.508 87 A N 2.134 124.753 122.820 -0.335 0.000 1.854 87 A HA 0.273 4.593 4.320 -0.000 0.000 0.214 87 A C 2.232 179.839 177.584 0.037 0.000 1.192 87 A CA 1.077 52.974 52.037 -0.233 0.000 0.611 87 A CB -1.009 17.709 19.000 -0.469 0.000 0.832 87 A HN 0.422 nan 8.150 nan 0.000 0.442 88 L N -0.444 120.785 121.223 0.009 0.000 2.013 88 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 88 L C -0.556 176.226 176.870 -0.146 0.000 1.073 88 L CA 1.678 56.449 54.840 -0.114 0.000 0.753 88 L CB -1.609 40.424 42.059 -0.042 0.000 0.890 88 L HN 0.231 nan 8.230 nan 0.000 0.432 89 P HA -0.151 nan 4.420 nan 0.000 0.224 89 P C 1.047 178.313 177.300 -0.057 0.000 1.142 89 P CA 1.266 64.328 63.100 -0.064 0.000 0.778 89 P CB 0.017 31.688 31.700 -0.049 0.000 0.764 90 L N -2.744 118.449 121.223 -0.050 0.000 2.872 90 L HA 0.430 4.770 4.340 -0.000 0.000 0.245 90 L C 0.726 177.592 176.870 -0.006 0.000 1.211 90 L CA -0.517 54.319 54.840 -0.006 0.000 1.013 90 L CB -0.020 42.061 42.059 0.037 0.000 1.326 90 L HN -0.116 nan 8.230 nan 0.000 0.525 91 A N 0.004 122.750 122.820 -0.124 0.000 2.527 91 A HA 0.674 4.994 4.320 -0.000 0.000 0.293 91 A C -0.717 176.774 177.584 -0.155 0.000 1.117 91 A CA -0.491 51.435 52.037 -0.185 0.000 0.723 91 A CB 1.290 19.898 19.000 -0.654 0.000 1.313 91 A HN 0.224 nan 8.150 nan 0.000 0.411 92 E N 1.711 121.856 120.200 -0.091 0.000 2.751 92 E HA 0.315 4.665 4.350 -0.000 0.000 0.219 92 E C -0.990 175.589 176.600 -0.035 0.000 1.060 92 E CA -0.279 56.089 56.400 -0.053 0.000 0.893 92 E CB 0.699 30.392 29.700 -0.012 0.000 1.300 92 E HN 0.551 nan 8.360 nan 0.000 0.433 93 L N 1.885 123.064 121.223 -0.073 0.000 2.559 93 L HA 0.080 4.420 4.340 -0.000 0.000 0.282 93 L C 0.517 177.427 176.870 0.066 0.000 1.232 93 L CA 0.276 55.116 54.840 -0.000 0.000 0.885 93 L CB 0.048 42.082 42.059 -0.043 0.000 1.131 93 L HN 0.417 nan 8.230 nan 0.000 0.498 94 A N 2.646 125.557 122.820 0.152 0.000 2.387 94 A HA 0.586 4.906 4.320 -0.000 0.000 0.303 94 A C 0.791 178.495 177.584 0.200 0.000 1.145 94 A CA -0.438 51.677 52.037 0.130 0.000 0.801 94 A CB 1.317 20.384 19.000 0.112 0.000 1.342 94 A HN 0.728 nan 8.150 nan 0.000 0.440 95 T N 0.641 115.250 114.554 0.092 0.000 2.812 95 T HA -0.107 4.243 4.350 -0.000 0.000 0.264 95 T C 2.220 177.021 174.700 0.168 0.000 1.042 95 T CA 2.203 64.331 62.100 0.047 0.000 1.140 95 T CB -0.350 68.510 68.868 -0.014 0.000 0.870 95 T HN 0.968 nan 8.240 nan 0.000 0.445 96 S N 1.977 117.766 115.700 0.148 0.000 2.419 96 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 96 S C 1.749 176.472 174.600 0.205 0.000 1.016 96 S CA 0.705 58.993 58.200 0.148 0.000 0.974 96 S CB -0.601 62.659 63.200 0.100 0.000 0.786 96 S HN 0.516 nan 8.310 nan 0.000 0.492 97 Q N 0.356 120.310 119.800 0.256 0.000 2.518 97 Q HA 0.201 4.541 4.340 -0.000 0.000 0.217 97 Q C -1.022 175.078 176.000 0.167 0.000 0.974 97 Q CA 0.230 56.161 55.803 0.213 0.000 0.971 97 Q CB -0.282 28.576 28.738 0.200 0.000 0.988 97 Q HN 0.552 nan 8.270 nan 0.000 0.536 98 F N -0.269 119.754 119.950 0.122 0.000 2.508 98 F HA 0.212 4.739 4.527 -0.000 0.000 0.325 98 F C 0.422 176.288 175.800 0.110 0.000 1.090 98 F CA -1.654 56.431 58.000 0.141 0.000 0.945 98 F CB 1.395 40.450 39.000 0.093 0.000 1.156 98 F HN -0.152 nan 8.300 nan 0.000 0.463 99 D N 0.966 121.496 120.400 0.216 0.000 2.361 99 D HA 0.045 4.685 4.640 -0.000 0.000 0.239 99 D C 0.370 176.767 176.300 0.161 0.000 1.200 99 D CA 0.358 54.444 54.000 0.143 0.000 0.915 99 D CB 0.812 41.669 40.800 0.094 0.000 1.170 99 D HN 0.511 nan 8.370 nan 0.000 0.444 100 D N -0.402 120.062 120.400 0.108 0.000 2.347 100 D HA 0.004 4.644 4.640 -0.000 0.000 0.215 100 D C 0.557 176.909 176.300 0.087 0.000 0.976 100 D CA 0.796 54.851 54.000 0.092 0.000 0.884 100 D CB 0.252 41.092 40.800 0.067 0.000 0.915 100 D HN 0.234 nan 8.370 nan 0.000 0.526 101 T N -0.943 113.665 114.554 0.090 0.000 3.174 101 T HA 0.392 4.742 4.350 -0.000 0.000 0.269 101 T C 1.280 176.034 174.700 0.089 0.000 1.017 101 T CA 0.106 62.251 62.100 0.075 0.000 0.899 101 T CB 0.697 69.600 68.868 0.059 0.000 1.077 101 T HN 0.196 nan 8.240 nan 0.000 0.552 102 G N 2.226 111.118 108.800 0.153 0.000 2.160 102 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 102 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 102 G C -0.235 174.829 174.900 0.273 0.000 1.022 102 G CA -0.361 44.877 45.100 0.230 0.000 0.741 102 G HN 0.593 nan 8.290 nan 0.000 0.508 103 N N -0.820 118.003 118.700 0.205 0.000 2.432 103 N HA 0.857 5.597 4.740 -0.000 0.000 0.292 103 N C -0.545 175.006 175.510 0.068 0.000 1.193 103 N CA -0.543 52.581 53.050 0.123 0.000 0.878 103 N CB 1.338 39.827 38.487 0.002 0.000 1.252 103 N HN 0.522 nan 8.380 nan 0.000 0.520 104 F N -1.828 117.958 119.950 -0.273 0.000 2.650 104 F HA 0.558 5.084 4.527 -0.000 0.000 0.310 104 F C -1.104 174.592 175.800 -0.174 0.000 1.112 104 F CA -0.934 56.800 58.000 -0.444 0.000 0.986 104 F CB 1.557 39.865 39.000 -1.153 0.000 1.285 104 F HN 0.270 nan 8.300 nan 0.000 0.440 105 S N 4.071 119.695 115.700 -0.128 0.000 2.605 105 S HA 0.800 5.270 4.470 -0.000 0.000 0.308 105 S C -1.152 173.488 174.600 0.067 0.000 1.113 105 S CA -0.518 57.589 58.200 -0.156 0.000 1.049 105 S CB 0.449 63.563 63.200 -0.143 0.000 1.001 105 S HN 0.835 nan 8.310 nan 0.000 0.480 106 F N 2.447 122.390 119.950 -0.012 0.000 2.631 106 F HA 1.018 5.545 4.527 -0.000 0.000 0.328 106 F C 0.342 176.169 175.800 0.045 0.000 1.067 106 F CA -0.188 57.847 58.000 0.058 0.000 0.969 106 F CB 0.929 40.008 39.000 0.132 0.000 1.332 106 F HN 0.972 nan 8.300 nan 0.000 0.490 129 D N 4.089 124.441 120.400 -0.080 0.000 2.175 129 D HA 0.558 5.198 4.640 -0.000 0.000 0.248 129 D C -0.820 175.385 176.300 -0.157 0.000 1.047 129 D CA -0.170 53.786 54.000 -0.075 0.000 0.883 129 D CB 3.047 43.898 40.800 0.084 0.000 1.180 129 D HN 0.222 nan 8.370 nan 0.000 0.438 130 V N 2.349 122.049 119.914 -0.357 0.000 2.462 130 V HA 0.205 4.325 4.120 -0.000 0.000 0.288 130 V C -0.146 175.598 176.094 -0.584 0.000 1.020 130 V CA -0.518 61.501 62.300 -0.468 0.000 0.857 130 V CB 1.898 33.342 31.823 -0.631 0.000 1.013 130 V HN 0.525 nan 8.190 nan 0.000 0.431 131 T N 3.977 118.300 114.554 -0.385 0.000 2.895 131 T HA 0.705 5.055 4.350 -0.000 0.000 0.283 131 T C -0.418 174.040 174.700 -0.402 0.000 1.014 131 T CA -0.582 61.274 62.100 -0.407 0.000 1.037 131 T CB 2.118 70.819 68.868 -0.279 0.000 1.006 131 T HN 0.292 nan 8.240 nan 0.000 0.468 132 V N 3.038 122.609 119.914 -0.573 0.000 2.409 132 V HA 0.370 4.490 4.120 -0.000 0.000 0.290 132 V C -0.035 175.903 176.094 -0.260 0.000 1.017 132 V CA -1.002 61.050 62.300 -0.413 0.000 0.841 132 V CB 1.313 32.822 31.823 -0.523 0.000 1.003 132 V HN 0.889 nan 8.190 nan 0.000 0.426 133 N N 4.907 123.515 118.700 -0.153 0.000 2.419 133 N HA 0.606 5.346 4.740 -0.000 0.000 0.264 133 N C -1.179 174.267 175.510 -0.106 0.000 1.031 133 N CA -0.486 52.486 53.050 -0.129 0.000 0.951 133 N CB 0.855 39.253 38.487 -0.148 0.000 1.101 133 N HN 0.569 nan 8.380 nan 0.000 0.488 134 L N 3.366 124.538 121.223 -0.085 0.000 2.346 134 L HA 0.748 5.088 4.340 -0.000 0.000 0.274 134 L C -0.431 176.320 176.870 -0.198 0.000 1.007 134 L CA -0.798 53.980 54.840 -0.104 0.000 0.818 134 L CB 1.902 43.971 42.059 0.017 0.000 1.284 134 L HN 0.285 nan 8.230 nan 0.000 0.424 135 V N 1.963 121.725 119.914 -0.254 0.000 3.301 135 V HA 0.452 4.572 4.120 -0.000 0.000 0.291 135 V C -1.191 174.781 176.094 -0.204 0.000 1.549 135 V CA -0.770 61.378 62.300 -0.252 0.000 1.061 135 V CB 2.843 34.398 31.823 -0.446 0.000 1.154 135 V HN 0.813 nan 8.190 nan 0.000 0.466 136 R N 2.496 122.911 120.500 -0.142 0.000 2.546 136 R HA 0.413 4.753 4.340 -0.000 0.000 0.266 136 R C -2.163 174.151 176.300 0.024 0.000 1.086 136 R CA -1.471 54.558 56.100 -0.118 0.000 1.160 136 R CB -0.316 29.811 30.300 -0.288 0.000 1.138 136 R HN 0.457 nan 8.270 nan 0.000 0.567 137 P HA -0.079 nan 4.420 nan 0.000 0.238 137 P C 0.315 177.693 177.300 0.130 0.000 1.175 137 P CA 1.129 64.275 63.100 0.076 0.000 0.757 137 P CB -0.105 31.621 31.700 0.044 0.000 0.839 138 G N -2.870 106.060 108.800 0.217 0.000 4.238 138 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.292 138 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.292 138 G C 0.521 175.526 174.900 0.175 0.000 1.036 138 G CA -0.111 45.083 45.100 0.156 0.000 0.812 138 G HN 0.074 nan 8.290 nan 0.000 0.489 139 Y N 1.348 121.681 120.300 0.055 0.000 2.352 139 Y HA -0.052 4.498 4.550 -0.000 0.000 0.292 139 Y C 2.616 178.524 175.900 0.014 0.000 1.136 139 Y CA 1.312 59.433 58.100 0.035 0.000 1.227 139 Y CB 0.103 38.575 38.460 0.020 0.000 0.991 139 Y HN 0.297 nan 8.280 nan 0.000 0.545 140 R N -0.424 120.115 120.500 0.065 0.000 2.200 140 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 140 R C 1.601 177.859 176.300 -0.071 0.000 1.127 140 R CA 1.407 57.500 56.100 -0.012 0.000 0.989 140 R CB -0.353 29.956 30.300 0.016 0.000 0.869 140 R HN 0.289 nan 8.270 nan 0.000 0.459 141 V N 0.476 120.347 119.914 -0.072 0.000 2.759 141 V HA -0.121 3.999 4.120 -0.000 0.000 0.256 141 V C 2.048 178.067 176.094 -0.126 0.000 1.080 141 V CA 1.742 63.993 62.300 -0.082 0.000 1.101 141 V CB -0.064 31.718 31.823 -0.068 0.000 0.698 141 V HN 0.510 nan 8.190 nan 0.000 0.477 142 A N -1.548 121.139 122.820 -0.221 0.000 2.303 142 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 142 A C 1.967 179.387 177.584 -0.273 0.000 1.205 142 A CA 0.157 52.032 52.037 -0.270 0.000 0.875 142 A CB 0.097 18.857 19.000 -0.400 0.000 0.910 142 A HN 0.301 nan 8.150 nan 0.000 0.501 143 K N 0.346 120.600 120.400 -0.244 0.000 2.391 143 K HA 0.096 4.416 4.320 -0.000 0.000 0.197 143 K C 0.796 177.345 176.600 -0.085 0.000 1.087 143 K CA 0.056 56.247 56.287 -0.160 0.000 1.012 143 K CB 0.305 32.727 32.500 -0.130 0.000 0.925 143 K HN 0.749 nan 8.250 nan 0.000 0.547 144 R N 0.942 121.397 120.500 -0.075 0.000 2.649 144 R HA 0.148 4.488 4.340 -0.000 0.000 0.270 144 R C -0.043 176.229 176.300 -0.045 0.000 1.105 144 R CA -0.161 55.910 56.100 -0.048 0.000 1.193 144 R CB 0.402 30.678 30.300 -0.040 0.000 1.120 144 R HN -0.278 nan 8.270 nan 0.000 0.561 145 D N 0.369 120.749 120.400 -0.033 0.000 2.144 145 D HA -0.017 4.623 4.640 -0.000 0.000 0.207 145 D C -0.081 176.201 176.300 -0.029 0.000 0.970 145 D CA 1.271 55.253 54.000 -0.030 0.000 0.853 145 D CB 0.045 40.831 40.800 -0.023 0.000 1.007 145 D HN 0.401 nan 8.370 nan 0.000 0.469 146 K N 0.647 121.031 120.400 -0.026 0.000 2.326 146 K HA 0.426 4.746 4.320 -0.000 0.000 0.275 146 K C 0.507 177.090 176.600 -0.028 0.000 1.018 146 K CA 0.160 56.432 56.287 -0.024 0.000 0.962 146 K CB 0.854 33.343 32.500 -0.020 0.000 0.953 146 K HN 0.041 nan 8.250 nan 0.000 0.475 147 A N 1.577 124.382 122.820 -0.026 0.000 2.642 147 A HA -0.219 4.101 4.320 -0.000 0.000 0.307 147 A C 0.601 178.164 177.584 -0.036 0.000 1.512 147 A CA 1.011 53.032 52.037 -0.028 0.000 0.861 147 A CB -2.344 16.641 19.000 -0.025 0.000 0.991 147 A HN 0.820 nan 8.150 nan 0.000 0.449 148 S N -1.440 114.235 115.700 -0.041 0.000 2.569 148 S HA 0.547 5.017 4.470 -0.000 0.000 0.274 148 S C 0.132 174.701 174.600 -0.053 0.000 1.353 148 S CA 0.673 58.840 58.200 -0.054 0.000 1.023 148 S CB 1.060 64.225 63.200 -0.059 0.000 0.876 148 S HN 1.219 nan 8.310 nan 0.000 0.540 149 R N -0.245 120.216 120.500 -0.065 0.000 2.663 149 R HA 0.514 4.854 4.340 -0.000 0.000 0.267 149 R C -1.296 174.963 176.300 -0.068 0.000 1.038 149 R CA -0.210 55.857 56.100 -0.055 0.000 0.886 149 R CB 2.044 32.315 30.300 -0.048 0.000 1.249 149 R HN 0.787 nan 8.270 nan 0.000 0.463 150 S N 3.093 118.764 115.700 -0.048 0.000 2.499 150 S HA 0.423 4.893 4.470 -0.000 0.000 0.279 150 S C 0.059 174.648 174.600 -0.018 0.000 1.219 150 S CA -0.672 57.502 58.200 -0.044 0.000 1.062 150 S CB 0.284 63.470 63.200 -0.023 0.000 0.978 150 S HN 0.420 nan 8.310 nan 0.000 0.489 151 I N 6.558 127.126 120.570 -0.003 0.000 2.828 151 I HA 0.096 4.266 4.170 -0.000 0.000 0.292 151 I C -1.804 174.361 176.117 0.079 0.000 1.206 151 I CA -1.845 59.492 61.300 0.061 0.000 1.420 151 I CB -0.872 37.223 38.000 0.158 0.000 1.368 151 I HN 0.457 nan 8.210 nan 0.000 0.556 152 P HA 0.014 nan 4.420 nan 0.000 0.267 152 P C 1.166 178.526 177.300 0.100 0.000 1.201 152 P CA 0.147 63.289 63.100 0.070 0.000 0.775 152 P CB 0.377 32.112 31.700 0.058 0.000 0.854 153 T N -0.355 114.243 114.554 0.074 0.000 2.759 153 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 153 T C 1.281 176.027 174.700 0.078 0.000 1.042 153 T CA 1.320 63.462 62.100 0.070 0.000 1.140 153 T CB -0.544 68.354 68.868 0.051 0.000 0.864 153 T HN 0.245 nan 8.240 nan 0.000 0.455 154 K N 0.742 121.194 120.400 0.085 0.000 2.097 154 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 154 K C 2.144 178.812 176.600 0.113 0.000 1.049 154 K CA 1.386 57.725 56.287 0.087 0.000 0.933 154 K CB -0.715 31.838 32.500 0.088 0.000 0.717 154 K HN 0.522 nan 8.250 nan 0.000 0.442 155 H N 0.424 119.520 119.070 0.044 0.000 2.547 155 H HA 0.163 4.719 4.556 -0.000 0.000 0.266 155 H C -0.201 175.160 175.328 0.055 0.000 0.988 155 H CA 0.026 56.103 56.048 0.049 0.000 1.147 155 H CB 0.284 30.075 29.762 0.049 0.000 1.365 155 H HN -0.110 nan 8.280 nan 0.000 0.589 156 R N 0.720 121.266 120.500 0.077 0.000 2.539 156 R HA 0.102 4.442 4.340 -0.000 0.000 0.275 156 R C -0.596 175.701 176.300 -0.006 0.000 1.077 156 R CA -0.809 55.322 56.100 0.051 0.000 1.097 156 R CB 0.688 31.031 30.300 0.071 0.000 1.018 156 R HN 0.171 nan 8.270 nan 0.000 0.483 157 L N 3.249 124.463 121.223 -0.014 0.000 2.313 157 L HA 0.180 4.520 4.340 -0.000 0.000 0.282 157 L C -0.446 176.439 176.870 0.024 0.000 1.092 157 L CA -0.017 54.811 54.840 -0.021 0.000 0.831 157 L CB 0.352 42.386 42.059 -0.040 0.000 1.159 157 L HN 0.435 nan 8.230 nan 0.000 0.442 158 N N 5.885 124.600 118.700 0.025 0.000 2.483 158 N HA 0.356 5.096 4.740 -0.000 0.000 0.269 158 N C -1.929 173.615 175.510 0.057 0.000 1.209 158 N CA -1.142 51.931 53.050 0.040 0.000 0.969 158 N CB 0.462 38.964 38.487 0.025 0.000 1.173 158 N HN 0.383 nan 8.380 nan 0.000 0.475 159 P HA -0.209 nan 4.420 nan 0.000 0.214 159 P C 0.720 177.993 177.300 -0.044 0.000 1.163 159 P CA 1.769 64.911 63.100 0.071 0.000 0.889 159 P CB 0.081 31.820 31.700 0.065 0.000 0.790 160 A N 0.146 122.934 122.820 -0.053 0.000 1.873 160 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 160 A C 2.087 179.642 177.584 -0.048 0.000 1.193 160 A CA 2.350 54.340 52.037 -0.080 0.000 0.629 160 A CB -1.698 17.275 19.000 -0.045 0.000 0.826 160 A HN 0.144 nan 8.150 nan 0.000 0.447 161 D N -0.212 120.187 120.400 -0.002 0.000 2.221 161 D HA -0.091 4.549 4.640 -0.000 0.000 0.204 161 D C 2.098 178.438 176.300 0.067 0.000 0.982 161 D CA 1.385 55.403 54.000 0.029 0.000 0.857 161 D CB -0.178 40.636 40.800 0.024 0.000 0.934 161 D HN 0.498 nan 8.370 nan 0.000 0.475 162 A N 0.588 123.450 122.820 0.071 0.000 1.874 162 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 162 A C 2.560 180.219 177.584 0.125 0.000 1.189 162 A CA 0.643 52.782 52.037 0.170 0.000 0.615 162 A CB -0.606 18.566 19.000 0.288 0.000 0.830 162 A HN 0.101 nan 8.150 nan 0.000 0.443 163 V N 0.436 120.271 119.914 -0.131 0.000 2.252 163 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 163 V C 3.069 179.106 176.094 -0.094 0.000 1.056 163 V CA 2.182 64.310 62.300 -0.287 0.000 1.022 163 V CB -1.570 30.005 31.823 -0.414 0.000 0.641 163 V HN 0.606 nan 8.190 nan 0.000 0.445 164 A N -0.128 122.669 122.820 -0.039 0.000 1.884 164 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 164 A C 2.132 179.749 177.584 0.055 0.000 1.197 164 A CA 2.474 54.514 52.037 0.004 0.000 0.637 164 A CB -0.892 18.126 19.000 0.031 0.000 0.827 164 A HN 0.546 nan 8.150 nan 0.000 0.450 165 F N 0.688 120.636 119.950 -0.003 0.000 2.043 165 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 165 F C 2.044 177.866 175.800 0.037 0.000 1.121 165 F CA 2.075 60.090 58.000 0.026 0.000 1.199 165 F CB -0.361 38.667 39.000 0.047 0.000 0.968 165 F HN 0.221 nan 8.300 nan 0.000 0.478 166 I N 0.128 120.689 120.570 -0.015 0.000 2.133 166 I HA -0.264 3.906 4.170 -0.000 0.000 0.238 166 I C 2.482 178.521 176.117 -0.131 0.000 1.074 166 I CA 1.762 62.994 61.300 -0.113 0.000 1.342 166 I CB -0.907 37.117 38.000 0.041 0.000 1.053 166 I HN 0.230 nan 8.210 nan 0.000 0.404 167 E N 0.851 120.993 120.200 -0.096 0.000 2.147 167 E HA -0.306 4.044 4.350 -0.000 0.000 0.199 167 E C 1.702 178.244 176.600 -0.096 0.000 1.005 167 E CA 1.524 57.866 56.400 -0.096 0.000 0.810 167 E CB -0.064 29.575 29.700 -0.102 0.000 0.736 167 E HN 0.283 nan 8.360 nan 0.000 0.460 168 S N -0.209 115.421 115.700 -0.117 0.000 2.967 168 S HA 0.027 4.497 4.470 -0.000 0.000 0.254 168 S C -0.750 173.769 174.600 -0.134 0.000 1.089 168 S CA 0.332 58.461 58.200 -0.118 0.000 1.183 168 S CB -0.276 62.862 63.200 -0.103 0.000 0.848 168 S HN 0.195 nan 8.310 nan 0.000 0.477 169 T N 2.194 116.701 114.554 -0.078 0.000 3.588 169 T HA 0.209 4.559 4.350 -0.000 0.000 0.253 169 T C -1.479 173.411 174.700 0.317 0.000 0.887 169 T CA -0.527 61.629 62.100 0.094 0.000 1.582 169 T CB -0.238 68.591 68.868 -0.064 0.000 0.810 169 T HN 0.306 nan 8.240 nan 0.000 0.598 170 Y N 0.869 121.113 120.300 -0.092 0.000 3.380 170 Y HA -0.163 4.387 4.550 -0.000 0.000 0.211 170 Y C 0.420 176.275 175.900 -0.075 0.000 1.394 170 Y CA 0.756 58.812 58.100 -0.073 0.000 1.479 170 Y CB -2.235 36.188 38.460 -0.061 0.000 1.483 170 Y HN 0.944 nan 8.280 nan 0.000 0.566 171 D N -3.600 116.807 120.400 0.011 0.000 3.037 171 D HA 0.622 5.262 4.640 -0.000 0.000 0.347 171 D C -1.456 174.813 176.300 -0.053 0.000 1.437 171 D CA -0.540 53.447 54.000 -0.023 0.000 0.783 171 D CB 0.733 41.515 40.800 -0.029 0.000 1.384 171 D HN 0.016 nan 8.370 nan 0.000 0.478 172 V N 0.252 120.130 119.914 -0.061 0.000 2.962 172 V HA 0.473 4.593 4.120 -0.000 0.000 0.313 172 V C 0.889 176.935 176.094 -0.079 0.000 1.099 172 V CA -0.459 61.800 62.300 -0.068 0.000 0.971 172 V CB 1.366 33.155 31.823 -0.058 0.000 1.028 172 V HN 0.854 nan 8.190 nan 0.000 0.430 173 E N 2.257 122.401 120.200 -0.093 0.000 4.326 173 E HA 0.045 4.395 4.350 -0.000 0.000 0.579 173 E C 0.468 177.019 176.600 -0.081 0.000 0.353 173 E CA -0.168 56.160 56.400 -0.119 0.000 3.853 173 E CB -0.358 29.250 29.700 -0.153 0.000 2.282 173 E HN 0.274 nan 8.360 nan 0.000 0.303 174 V N 0.000 119.864 119.914 -0.083 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 174 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556