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 3l74_1_E DATA FIRST_RESID 1 DATA SEQUENCE VHNDVTVPDF SAYRREDVMD ATTSSQTSSE DRKGFSYLVT ATACVATAYA DATA SEQUENCE AKNVVTQFIS SLSASADVLA LSKIEIKLSD IPEGKNVAFK WRGKPLFVRH DATA SEQUENCE RTQAEINQEA EVDVSKLRDP QHDLDRVKKP EWVILVGVCT HLGcVPIANS DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPYNL EVPTYQFVGD DLVVVG 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.107 176.094 0.021 0.000 1.182 1 V CA 0.000 62.324 62.300 0.040 0.000 1.235 1 V CB 0.000 31.830 31.823 0.012 0.000 1.184 2 H N 1.682 120.756 119.070 0.006 0.000 2.489 2 H HA -0.087 4.469 4.556 -0.000 0.000 0.295 2 H C 1.238 176.570 175.328 0.008 0.000 1.082 2 H CA 2.138 58.191 56.048 0.007 0.000 1.295 2 H CB -0.369 29.397 29.762 0.008 0.000 1.380 2 H HN 0.785 nan 8.280 nan 0.000 0.548 3 N N 1.248 119.549 118.700 -0.665 0.000 2.289 3 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 3 N C 0.443 175.843 175.510 -0.184 0.000 1.016 3 N CA 1.176 53.948 53.050 -0.465 0.000 0.872 3 N CB -0.105 38.166 38.487 -0.360 0.000 0.973 3 N HN 0.454 nan 8.380 nan 0.000 0.433 4 D N 0.801 121.129 120.400 -0.119 0.000 2.324 4 D HA 0.072 4.712 4.640 -0.000 0.000 0.235 4 D C -0.008 176.276 176.300 -0.026 0.000 1.095 4 D CA 0.161 54.128 54.000 -0.056 0.000 0.871 4 D CB 0.367 41.145 40.800 -0.037 0.000 0.906 4 D HN -0.036 nan 8.370 nan 0.000 0.522 5 V N 0.860 120.762 119.914 -0.019 0.000 2.435 5 V HA 0.478 4.598 4.120 -0.000 0.000 0.290 5 V C 0.347 176.451 176.094 0.017 0.000 1.030 5 V CA -0.416 61.892 62.300 0.013 0.000 0.881 5 V CB 1.878 33.729 31.823 0.047 0.000 0.983 5 V HN 0.150 nan 8.190 nan 0.000 0.445 6 T N 1.124 115.690 114.554 0.021 0.000 2.933 6 T HA 0.625 4.975 4.350 -0.000 0.000 0.305 6 T C -0.759 173.964 174.700 0.038 0.000 1.092 6 T CA -0.719 61.397 62.100 0.027 0.000 1.008 6 T CB 1.469 70.346 68.868 0.014 0.000 1.102 6 T HN 0.239 nan 8.240 nan 0.000 0.469 7 V N 3.837 123.787 119.914 0.061 0.000 2.655 7 V HA 0.246 4.366 4.120 -0.000 0.000 0.300 7 V C -1.427 174.703 176.094 0.059 0.000 1.044 7 V CA -0.820 61.537 62.300 0.096 0.000 1.095 7 V CB -0.144 31.770 31.823 0.151 0.000 0.952 7 V HN 0.839 nan 8.190 nan 0.000 0.485 8 P HA 0.117 nan 4.420 nan 0.000 0.280 8 P C -0.797 176.413 177.300 -0.151 0.000 1.278 8 P CA -0.370 62.651 63.100 -0.133 0.000 0.787 8 P CB 0.315 31.847 31.700 -0.280 0.000 1.163 9 D N -0.635 119.649 120.400 -0.194 0.000 2.274 9 D HA 0.203 4.842 4.640 -0.000 0.000 0.239 9 D C -0.916 175.277 176.300 -0.177 0.000 1.104 9 D CA -0.197 53.745 54.000 -0.096 0.000 0.840 9 D CB -0.126 40.645 40.800 -0.048 0.000 1.100 9 D HN 0.123 nan 8.370 nan 0.000 0.477 10 F N 2.249 122.263 119.950 0.106 0.000 2.925 10 F HA 0.175 4.701 4.527 -0.000 0.000 0.302 10 F C 1.804 177.694 175.800 0.149 0.000 1.189 10 F CA -0.279 57.842 58.000 0.201 0.000 1.346 10 F CB 0.390 39.485 39.000 0.158 0.000 0.954 10 F HN 0.296 nan 8.300 nan 0.000 0.506 11 S N 0.190 115.985 115.700 0.158 0.000 2.436 11 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 11 S C 2.271 176.859 174.600 -0.019 0.000 1.014 11 S CA 0.863 59.104 58.200 0.070 0.000 0.950 11 S CB -0.031 63.181 63.200 0.020 0.000 0.784 11 S HN 0.451 nan 8.310 nan 0.000 0.504 12 A N -0.199 122.529 122.820 -0.152 0.000 2.239 12 A HA 0.134 4.454 4.320 -0.000 0.000 0.209 12 A C 1.123 178.359 177.584 -0.581 0.000 1.171 12 A CA 0.715 52.500 52.037 -0.420 0.000 0.768 12 A CB -0.398 18.221 19.000 -0.634 0.000 0.790 12 A HN 0.595 nan 8.150 nan 0.000 0.478 13 Y N -1.485 118.875 120.300 0.100 0.000 2.441 13 Y HA 0.280 4.830 4.550 -0.000 0.000 0.266 13 Y C 0.959 176.900 175.900 0.069 0.000 1.093 13 Y CA -0.829 57.331 58.100 0.101 0.000 1.246 13 Y CB 0.137 38.702 38.460 0.174 0.000 1.262 13 Y HN 0.029 nan 8.280 nan 0.000 0.518 14 R N 2.086 122.715 120.500 0.215 0.000 2.698 14 R HA 0.133 4.473 4.340 -0.000 0.000 0.266 14 R C 0.165 176.503 176.300 0.064 0.000 1.026 14 R CA -0.133 56.039 56.100 0.120 0.000 1.102 14 R CB 0.431 30.792 30.300 0.102 0.000 0.978 14 R HN 0.114 nan 8.270 nan 0.000 0.436 15 R N 1.814 122.335 120.500 0.037 0.000 2.643 15 R HA -0.093 4.247 4.340 -0.000 0.000 0.270 15 R C 1.369 177.669 176.300 -0.001 0.000 1.061 15 R CA -0.089 56.016 56.100 0.008 0.000 1.107 15 R CB 0.448 30.744 30.300 -0.007 0.000 0.999 15 R HN 0.742 nan 8.270 nan 0.000 0.460 16 E N 1.930 122.119 120.200 -0.018 0.000 2.108 16 E HA -0.291 4.059 4.350 -0.000 0.000 0.203 16 E C 0.408 176.998 176.600 -0.016 0.000 1.022 16 E CA 1.882 58.270 56.400 -0.020 0.000 0.823 16 E CB 0.121 29.800 29.700 -0.035 0.000 0.744 16 E HN 0.508 nan 8.360 nan 0.000 0.456 17 D N -0.167 120.220 120.400 -0.021 0.000 2.378 17 D HA -0.099 4.541 4.640 -0.000 0.000 0.222 17 D C 1.357 177.653 176.300 -0.006 0.000 0.980 17 D CA 0.960 54.951 54.000 -0.016 0.000 0.907 17 D CB 0.389 41.176 40.800 -0.021 0.000 0.899 17 D HN 0.251 nan 8.370 nan 0.000 0.527 18 V N -2.473 117.441 119.914 -0.000 0.000 3.078 18 V HA 0.274 4.394 4.120 -0.000 0.000 0.344 18 V C 1.387 177.493 176.094 0.019 0.000 1.409 18 V CA -0.306 61.999 62.300 0.007 0.000 1.146 18 V CB 0.491 32.317 31.823 0.005 0.000 1.126 18 V HN -0.181 nan 8.190 nan 0.000 0.513 19 M N 1.695 121.304 119.600 0.016 0.000 2.236 19 M HA 0.255 4.735 4.480 -0.000 0.000 0.266 19 M C 0.810 177.122 176.300 0.020 0.000 1.070 19 M CA 1.331 56.644 55.300 0.022 0.000 1.137 19 M CB -0.106 32.501 32.600 0.011 0.000 1.378 19 M HN 0.573 nan 8.290 nan 0.000 0.426 20 D N 0.068 120.476 120.400 0.013 0.000 2.316 20 D HA 0.365 5.005 4.640 -0.000 0.000 0.245 20 D C 0.864 177.172 176.300 0.014 0.000 1.171 20 D CA 0.360 54.366 54.000 0.011 0.000 0.856 20 D CB 1.224 42.027 40.800 0.005 0.000 1.090 20 D HN 0.289 nan 8.370 nan 0.000 0.476 21 A N 2.941 125.771 122.820 0.018 0.000 2.125 21 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 21 A C 1.727 179.320 177.584 0.014 0.000 1.156 21 A CA 1.626 53.675 52.037 0.020 0.000 0.671 21 A CB -0.534 18.479 19.000 0.023 0.000 0.794 21 A HN 0.651 nan 8.150 nan 0.000 0.459 22 T N -3.619 110.941 114.554 0.011 0.000 3.163 22 T HA 0.270 4.620 4.350 -0.000 0.000 0.252 22 T C 0.246 174.950 174.700 0.006 0.000 1.056 22 T CA 0.288 62.393 62.100 0.008 0.000 0.947 22 T CB -0.210 68.662 68.868 0.006 0.000 1.016 22 T HN 0.098 nan 8.240 nan 0.000 0.554 23 T N 2.063 116.621 114.554 0.007 0.000 2.829 23 T HA 0.533 4.883 4.350 -0.000 0.000 0.280 23 T C -0.114 174.589 174.700 0.005 0.000 0.999 23 T CA -0.546 61.557 62.100 0.005 0.000 0.983 23 T CB 1.713 70.583 68.868 0.003 0.000 0.968 23 T HN 0.300 nan 8.240 nan 0.000 0.446 24 S N 1.703 117.406 115.700 0.004 0.000 2.552 24 S HA 0.032 4.502 4.470 -0.000 0.000 0.289 24 S C 1.512 176.114 174.600 0.003 0.000 1.304 24 S CA -0.008 58.195 58.200 0.005 0.000 1.063 24 S CB 0.208 63.410 63.200 0.004 0.000 0.848 24 S HN 0.823 nan 8.310 nan 0.000 0.499 25 S N 3.939 119.641 115.700 0.003 0.000 2.524 25 S HA 0.047 4.517 4.470 -0.000 0.000 0.216 25 S C 1.425 176.026 174.600 0.000 0.000 0.987 25 S CA -0.269 57.932 58.200 0.001 0.000 0.909 25 S CB -0.063 63.137 63.200 0.000 0.000 0.781 25 S HN 0.764 nan 8.310 nan 0.000 0.521 26 Q N 2.163 121.964 119.800 0.003 0.000 2.167 26 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 26 Q C 2.340 178.343 176.000 0.005 0.000 0.970 26 Q CA 1.994 57.800 55.803 0.004 0.000 0.855 26 Q CB -1.469 27.273 28.738 0.006 0.000 0.911 26 Q HN 0.891 nan 8.270 nan 0.000 0.438 27 T N -0.867 113.689 114.554 0.004 0.000 2.881 27 T HA -0.098 4.251 4.350 -0.000 0.000 0.270 27 T C 1.890 176.592 174.700 0.002 0.000 1.068 27 T CA 1.477 63.579 62.100 0.003 0.000 1.131 27 T CB -0.248 68.621 68.868 0.002 0.000 0.871 27 T HN 0.320 nan 8.240 nan 0.000 0.479 28 S N 0.988 116.688 115.700 -0.000 0.000 2.539 28 S HA 0.163 4.633 4.470 -0.000 0.000 0.221 28 S C 2.051 176.650 174.600 -0.002 0.000 0.987 28 S CA 0.323 58.522 58.200 -0.003 0.000 0.929 28 S CB -0.165 63.029 63.200 -0.009 0.000 0.832 28 S HN 0.652 nan 8.310 nan 0.000 0.492 29 S N 2.729 118.429 115.700 0.001 0.000 2.353 29 S HA -0.201 4.269 4.470 -0.000 0.000 0.222 29 S C 1.688 176.291 174.600 0.006 0.000 1.035 29 S CA 1.312 59.512 58.200 -0.000 0.000 1.025 29 S CB -0.834 62.368 63.200 0.004 0.000 0.902 29 S HN 0.630 nan 8.310 nan 0.000 0.440 30 E N 1.148 121.359 120.200 0.018 0.000 2.160 30 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 30 E C 1.720 178.342 176.600 0.036 0.000 0.991 30 E CA 1.405 57.825 56.400 0.032 0.000 0.810 30 E CB -0.239 29.482 29.700 0.035 0.000 0.742 30 E HN 0.586 nan 8.360 nan 0.000 0.466 31 D N 0.065 120.481 120.400 0.027 0.000 2.103 31 D HA -0.070 4.569 4.640 -0.000 0.000 0.199 31 D C 1.879 178.207 176.300 0.048 0.000 0.978 31 D CA 0.817 54.838 54.000 0.036 0.000 0.829 31 D CB -0.065 40.742 40.800 0.012 0.000 0.981 31 D HN 0.008 nan 8.370 nan 0.000 0.464 32 R N 0.379 120.889 120.500 0.016 0.000 2.105 32 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 32 R C 2.047 178.338 176.300 -0.016 0.000 1.135 32 R CA 1.139 57.246 56.100 0.012 0.000 0.967 32 R CB 0.014 30.305 30.300 -0.015 0.000 0.861 32 R HN 0.173 nan 8.270 nan 0.000 0.442 33 K N -0.885 119.473 120.400 -0.070 0.000 2.166 33 K HA 0.027 4.347 4.320 -0.000 0.000 0.201 33 K C 2.128 178.626 176.600 -0.169 0.000 1.052 33 K CA 0.841 56.981 56.287 -0.245 0.000 0.969 33 K CB 0.007 32.401 32.500 -0.177 0.000 0.761 33 K HN 0.229 nan 8.250 nan 0.000 0.459 34 G N 1.335 110.150 108.800 0.025 0.000 2.446 34 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 34 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 34 G C 1.315 176.271 174.900 0.093 0.000 1.168 34 G CA 0.636 45.795 45.100 0.098 0.000 0.771 34 G HN 0.214 nan 8.290 nan 0.000 0.551 35 F N 2.102 122.030 119.950 -0.037 0.000 2.046 35 F HA -0.091 4.436 4.527 -0.000 0.000 0.297 35 F C 2.976 178.749 175.800 -0.045 0.000 1.123 35 F CA 1.922 59.903 58.000 -0.032 0.000 1.199 35 F CB -0.616 38.360 39.000 -0.039 0.000 0.972 35 F HN 0.157 nan 8.300 nan 0.000 0.474 36 S N -0.613 114.976 115.700 -0.184 0.000 2.365 36 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 36 S C 1.970 176.432 174.600 -0.229 0.000 1.039 36 S CA 1.761 59.783 58.200 -0.296 0.000 1.033 36 S CB -0.896 62.148 63.200 -0.259 0.000 0.887 36 S HN 0.565 nan 8.310 nan 0.000 0.447 37 Y N 0.430 120.669 120.300 -0.102 0.000 2.421 37 Y HA -0.057 4.493 4.550 -0.000 0.000 0.292 37 Y C 2.255 178.085 175.900 -0.117 0.000 1.136 37 Y CA 0.048 58.097 58.100 -0.085 0.000 1.255 37 Y CB -0.103 38.332 38.460 -0.042 0.000 0.991 37 Y HN 0.207 nan 8.280 nan 0.000 0.552 38 L N -0.547 120.657 121.223 -0.030 0.000 2.056 38 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 38 L C 2.083 178.868 176.870 -0.142 0.000 1.078 38 L CA 1.333 56.125 54.840 -0.079 0.000 0.749 38 L CB -0.735 41.260 42.059 -0.106 0.000 0.901 38 L HN -0.028 nan 8.230 nan 0.000 0.433 39 V N -0.564 119.186 119.914 -0.274 0.000 2.295 39 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 39 V C 2.481 178.513 176.094 -0.103 0.000 1.049 39 V CA 2.305 64.466 62.300 -0.231 0.000 1.024 39 V CB -1.132 30.503 31.823 -0.312 0.000 0.648 39 V HN 0.547 nan 8.190 nan 0.000 0.447 40 T N 0.471 114.992 114.554 -0.054 0.000 2.684 40 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 40 T C 2.049 176.743 174.700 -0.011 0.000 1.036 40 T CA 1.719 63.817 62.100 -0.004 0.000 1.148 40 T CB -0.489 68.418 68.868 0.065 0.000 0.863 40 T HN 0.576 nan 8.240 nan 0.000 0.436 41 A N 1.251 124.066 122.820 -0.009 0.000 1.933 41 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 41 A C 2.548 180.119 177.584 -0.021 0.000 1.175 41 A CA 2.017 54.044 52.037 -0.017 0.000 0.628 41 A CB -1.154 17.839 19.000 -0.012 0.000 0.814 41 A HN 0.492 nan 8.150 nan 0.000 0.444 42 T N 0.223 114.758 114.554 -0.032 0.000 2.777 42 T HA 0.044 4.393 4.350 -0.000 0.000 0.266 42 T C 2.224 176.909 174.700 -0.024 0.000 1.040 42 T CA 1.356 63.437 62.100 -0.032 0.000 1.141 42 T CB -0.409 68.431 68.868 -0.046 0.000 0.868 42 T HN 0.583 nan 8.240 nan 0.000 0.444 43 A N 0.599 123.404 122.820 -0.026 0.000 1.933 43 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 43 A C 2.654 180.235 177.584 -0.005 0.000 1.175 43 A CA 1.398 53.425 52.037 -0.015 0.000 0.628 43 A CB -1.309 17.681 19.000 -0.017 0.000 0.814 43 A HN 0.624 nan 8.150 nan 0.000 0.444 44 C N -1.385 117.911 119.300 -0.007 0.000 2.440 44 C HA -0.020 4.440 4.460 -0.000 0.000 0.278 44 C C 2.737 177.732 174.990 0.007 0.000 1.295 44 C CA 0.934 59.950 59.018 -0.003 0.000 1.738 44 C CB -1.153 26.580 27.740 -0.011 0.000 1.987 44 C HN 0.472 nan 8.230 nan 0.000 0.492 45 V N 1.455 121.373 119.914 0.006 0.000 2.270 45 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 45 V C 2.753 178.877 176.094 0.049 0.000 1.043 45 V CA 2.255 64.567 62.300 0.019 0.000 1.014 45 V CB -1.369 30.454 31.823 0.001 0.000 0.645 45 V HN 0.564 nan 8.190 nan 0.000 0.447 46 A N -0.298 122.539 122.820 0.029 0.000 1.917 46 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 46 A C 2.391 180.037 177.584 0.103 0.000 1.182 46 A CA 2.730 54.798 52.037 0.053 0.000 0.633 46 A CB -1.069 17.939 19.000 0.013 0.000 0.819 46 A HN 0.513 nan 8.150 nan 0.000 0.448 47 T N 0.021 114.607 114.554 0.054 0.000 2.777 47 T HA 0.017 4.367 4.350 -0.000 0.000 0.266 47 T C 2.241 176.961 174.700 0.032 0.000 1.040 47 T CA 1.559 63.682 62.100 0.037 0.000 1.141 47 T CB -0.443 68.432 68.868 0.013 0.000 0.868 47 T HN 0.615 nan 8.240 nan 0.000 0.444 48 A N 0.679 123.522 122.820 0.038 0.000 1.877 48 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 48 A C 2.070 179.668 177.584 0.023 0.000 1.186 48 A CA 1.772 53.820 52.037 0.019 0.000 0.620 48 A CB -1.128 17.886 19.000 0.024 0.000 0.822 48 A HN 0.615 nan 8.150 nan 0.000 0.443 49 Y N 0.779 121.058 120.300 -0.035 0.000 2.081 49 Y HA -0.204 4.346 4.550 -0.000 0.000 0.280 49 Y C 2.632 178.504 175.900 -0.047 0.000 1.163 49 Y CA 1.769 59.847 58.100 -0.037 0.000 1.135 49 Y CB -0.652 37.790 38.460 -0.030 0.000 0.970 49 Y HN 0.305 nan 8.280 nan 0.000 0.498 50 A N 0.639 123.438 122.820 -0.034 0.000 1.902 50 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 50 A C 2.443 179.907 177.584 -0.200 0.000 1.181 50 A CA 2.114 54.069 52.037 -0.136 0.000 0.623 50 A CB -1.594 17.412 19.000 0.009 0.000 0.818 50 A HN 0.682 nan 8.150 nan 0.000 0.443 51 A N -0.093 122.646 122.820 -0.135 0.000 1.877 51 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 51 A C 2.182 179.656 177.584 -0.183 0.000 1.186 51 A CA 2.032 53.984 52.037 -0.141 0.000 0.620 51 A CB -0.471 18.477 19.000 -0.085 0.000 0.822 51 A HN 0.425 nan 8.150 nan 0.000 0.443 52 K N 0.241 120.532 120.400 -0.181 0.000 2.063 52 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 52 K C 1.595 178.054 176.600 -0.236 0.000 1.048 52 K CA 1.860 58.038 56.287 -0.180 0.000 0.928 52 K CB -0.518 31.890 32.500 -0.153 0.000 0.713 52 K HN 0.532 nan 8.250 nan 0.000 0.442 53 N N 0.528 119.024 118.700 -0.340 0.000 2.080 53 N HA -0.126 4.614 4.740 -0.000 0.000 0.189 53 N C 2.026 177.354 175.510 -0.304 0.000 1.036 53 N CA 1.398 54.250 53.050 -0.329 0.000 0.846 53 N CB -0.312 37.913 38.487 -0.437 0.000 1.015 53 N HN -0.015 nan 8.380 nan 0.000 0.423 54 V N 1.509 121.208 119.914 -0.359 0.000 2.332 54 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 54 V C 2.507 178.209 176.094 -0.652 0.000 1.055 54 V CA 1.253 63.220 62.300 -0.556 0.000 1.038 54 V CB -0.470 31.023 31.823 -0.549 0.000 0.651 54 V HN 0.068 nan 8.190 nan 0.000 0.450 55 V N -0.486 119.201 119.914 -0.379 0.000 2.427 55 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 55 V C 2.537 178.549 176.094 -0.137 0.000 1.051 55 V CA 2.481 64.645 62.300 -0.226 0.000 1.048 55 V CB -0.784 30.961 31.823 -0.131 0.000 0.666 55 V HN 0.608 nan 8.190 nan 0.000 0.456 56 T N -0.502 113.963 114.554 -0.148 0.000 2.746 56 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 56 T C 1.937 176.606 174.700 -0.052 0.000 1.039 56 T CA 1.716 63.763 62.100 -0.089 0.000 1.142 56 T CB -0.197 68.609 68.868 -0.102 0.000 0.866 56 T HN 0.550 nan 8.240 nan 0.000 0.444 57 Q N 0.013 119.759 119.800 -0.090 0.000 2.020 57 Q HA -0.022 4.317 4.340 -0.000 0.000 0.202 57 Q C 2.154 178.266 176.000 0.186 0.000 0.982 57 Q CA 1.570 57.378 55.803 0.008 0.000 0.838 57 Q CB -0.351 28.366 28.738 -0.034 0.000 0.899 57 Q HN 0.564 nan 8.270 nan 0.000 0.423 58 F N 0.216 120.144 119.950 -0.035 0.000 2.102 58 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 58 F C 2.229 178.012 175.800 -0.029 0.000 1.105 58 F CA -0.023 57.959 58.000 -0.030 0.000 1.239 58 F CB -0.125 38.858 39.000 -0.029 0.000 0.991 58 F HN 0.127 nan 8.300 nan 0.000 0.474 59 I N 0.839 121.505 120.570 0.160 0.000 2.091 59 I HA -0.315 3.855 4.170 -0.000 0.000 0.239 59 I C 2.654 178.801 176.117 0.050 0.000 1.061 59 I CA 2.031 63.376 61.300 0.074 0.000 1.317 59 I CB -1.591 36.427 38.000 0.030 0.000 1.031 59 I HN 0.110 nan 8.210 nan 0.000 0.401 60 S N 0.657 116.382 115.700 0.042 0.000 2.469 60 S HA -0.125 4.345 4.470 -0.000 0.000 0.238 60 S C 1.898 176.512 174.600 0.024 0.000 0.998 60 S CA 1.044 59.258 58.200 0.023 0.000 0.957 60 S CB -0.892 62.315 63.200 0.013 0.000 0.764 60 S HN 0.591 nan 8.310 nan 0.000 0.514 61 S N 1.088 116.815 115.700 0.045 0.000 2.547 61 S HA 0.170 4.640 4.470 -0.000 0.000 0.235 61 S C 1.341 175.940 174.600 -0.002 0.000 0.980 61 S CA 0.305 58.518 58.200 0.022 0.000 0.941 61 S CB -0.570 62.643 63.200 0.022 0.000 0.763 61 S HN 0.558 nan 8.310 nan 0.000 0.532 62 L N 1.703 122.926 121.223 0.001 0.000 2.640 62 L HA 0.277 4.617 4.340 -0.000 0.000 0.230 62 L C 0.727 177.588 176.870 -0.015 0.000 1.123 62 L CA -0.126 54.707 54.840 -0.011 0.000 0.900 62 L CB 0.238 42.292 42.059 -0.008 0.000 1.146 62 L HN 0.372 nan 8.230 nan 0.000 0.484 63 S N -0.148 115.545 115.700 -0.012 0.000 2.654 63 S HA 0.650 5.120 4.470 -0.000 0.000 0.283 63 S C 0.455 175.041 174.600 -0.024 0.000 1.180 63 S CA -0.617 57.571 58.200 -0.019 0.000 1.021 63 S CB 1.736 64.926 63.200 -0.016 0.000 1.018 63 S HN 0.131 nan 8.310 nan 0.000 0.532 64 A N 2.380 125.181 122.820 -0.031 0.000 2.591 64 A HA 0.270 4.590 4.320 -0.000 0.000 0.265 64 A C 0.885 178.450 177.584 -0.031 0.000 0.946 64 A CA 0.432 52.447 52.037 -0.037 0.000 0.928 64 A CB -1.273 17.701 19.000 -0.045 0.000 0.816 64 A HN 1.449 nan 8.150 nan 0.000 0.466 65 S N 2.406 118.086 115.700 -0.032 0.000 2.652 65 S HA 0.603 5.073 4.470 -0.000 0.000 0.270 65 S C 1.510 176.092 174.600 -0.029 0.000 1.243 65 S CA -0.254 57.930 58.200 -0.027 0.000 0.999 65 S CB 1.440 64.625 63.200 -0.026 0.000 0.973 65 S HN 1.861 nan 8.310 nan 0.000 0.544 66 A N 1.790 124.596 122.820 -0.024 0.000 1.940 66 A HA -0.274 4.046 4.320 -0.000 0.000 0.221 66 A C 1.959 179.527 177.584 -0.028 0.000 1.190 66 A CA 2.206 54.229 52.037 -0.024 0.000 0.647 66 A CB -1.364 17.625 19.000 -0.018 0.000 0.821 66 A HN 1.018 nan 8.150 nan 0.000 0.457 67 D N -0.227 120.157 120.400 -0.028 0.000 2.144 67 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 67 D C 1.862 178.137 176.300 -0.041 0.000 0.984 67 D CA 1.677 55.659 54.000 -0.031 0.000 0.834 67 D CB -0.871 39.912 40.800 -0.028 0.000 0.955 67 D HN 0.288 nan 8.370 nan 0.000 0.465 68 V N 1.168 121.054 119.914 -0.047 0.000 2.358 68 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 68 V C 2.735 178.787 176.094 -0.071 0.000 1.047 68 V CA 0.989 63.252 62.300 -0.062 0.000 1.035 68 V CB -0.488 31.299 31.823 -0.061 0.000 0.658 68 V HN 0.196 nan 8.190 nan 0.000 0.452 69 L N 0.402 121.590 121.223 -0.058 0.000 2.456 69 L HA 0.064 4.404 4.340 -0.000 0.000 0.224 69 L C 1.432 178.270 176.870 -0.055 0.000 1.148 69 L CA 0.385 55.190 54.840 -0.058 0.000 0.825 69 L CB -0.520 41.513 42.059 -0.044 0.000 0.937 69 L HN 0.296 nan 8.230 nan 0.000 0.450 70 A N 1.433 124.223 122.820 -0.050 0.000 2.666 70 A HA 0.433 4.753 4.320 -0.000 0.000 0.301 70 A C -0.152 177.401 177.584 -0.052 0.000 1.470 70 A CA -0.043 51.970 52.037 -0.040 0.000 1.159 70 A CB -0.512 18.470 19.000 -0.031 0.000 1.116 70 A HN 0.229 nan 8.150 nan 0.000 0.548 71 L N 2.980 124.172 121.223 -0.052 0.000 2.313 71 L HA 0.482 4.822 4.340 -0.000 0.000 0.283 71 L C 0.659 177.520 176.870 -0.014 0.000 1.013 71 L CA -0.380 54.418 54.840 -0.070 0.000 0.816 71 L CB 2.028 44.024 42.059 -0.105 0.000 1.236 71 L HN 0.795 nan 8.230 nan 0.000 0.419 72 S N 2.590 118.298 115.700 0.014 0.000 2.786 72 S HA 0.691 5.161 4.470 -0.000 0.000 0.307 72 S C -0.580 174.151 174.600 0.219 0.000 1.121 72 S CA -0.992 57.258 58.200 0.083 0.000 0.975 72 S CB 2.104 65.345 63.200 0.068 0.000 1.220 72 S HN 0.500 nan 8.310 nan 0.000 0.550 73 K N 0.221 120.739 120.400 0.197 0.000 2.238 73 K HA 0.707 5.027 4.320 -0.000 0.000 0.239 73 K C -0.742 175.932 176.600 0.123 0.000 0.987 73 K CA -0.840 55.579 56.287 0.221 0.000 0.857 73 K CB 1.474 34.020 32.500 0.075 0.000 1.154 73 K HN 0.767 nan 8.250 nan 0.000 0.439 74 I N -1.874 118.656 120.570 -0.067 0.000 2.533 74 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 74 I C -1.019 174.923 176.117 -0.292 0.000 1.056 74 I CA -0.814 60.391 61.300 -0.160 0.000 1.057 74 I CB 2.108 39.999 38.000 -0.181 0.000 1.240 74 I HN 0.486 nan 8.210 nan 0.000 0.423 75 E N 6.491 126.555 120.200 -0.226 0.000 2.249 75 E HA 0.634 4.984 4.350 -0.000 0.000 0.280 75 E C -1.020 175.386 176.600 -0.324 0.000 1.016 75 E CA -0.607 55.637 56.400 -0.260 0.000 0.830 75 E CB 2.504 32.104 29.700 -0.168 0.000 1.081 75 E HN 0.546 nan 8.360 nan 0.000 0.395 76 I N 3.288 123.613 120.570 -0.409 0.000 2.468 76 I HA 0.170 4.340 4.170 -0.000 0.000 0.285 76 I C -0.322 175.587 176.117 -0.346 0.000 1.039 76 I CA -1.053 59.967 61.300 -0.466 0.000 1.074 76 I CB 1.527 39.065 38.000 -0.769 0.000 1.228 76 I HN 0.390 nan 8.210 nan 0.000 0.436 77 K N 6.646 126.917 120.400 -0.215 0.000 2.379 77 K HA 0.326 4.646 4.320 -0.000 0.000 0.284 77 K C 0.009 176.512 176.600 -0.162 0.000 1.044 77 K CA -0.368 55.824 56.287 -0.159 0.000 0.974 77 K CB 1.094 33.550 32.500 -0.073 0.000 0.962 77 K HN 0.668 nan 8.250 nan 0.000 0.474 78 L N 2.872 123.953 121.223 -0.238 0.000 2.713 78 L HA -0.021 4.319 4.340 -0.000 0.000 0.245 78 L C 0.843 177.732 176.870 0.032 0.000 1.169 78 L CA -0.002 54.677 54.840 -0.268 0.000 0.962 78 L CB -0.413 41.269 42.059 -0.628 0.000 1.161 78 L HN 0.793 nan 8.230 nan 0.000 0.427 79 S N -0.833 114.890 115.700 0.037 0.000 2.441 79 S HA -0.025 4.445 4.470 -0.000 0.000 0.224 79 S C 1.163 175.835 174.600 0.119 0.000 1.043 79 S CA 0.284 58.535 58.200 0.085 0.000 0.948 79 S CB 0.144 63.373 63.200 0.048 0.000 0.810 79 S HN 0.453 nan 8.310 nan 0.000 0.504 80 D N 1.381 121.850 120.400 0.115 0.000 2.338 80 D HA 0.123 4.763 4.640 -0.000 0.000 0.239 80 D C -0.101 176.309 176.300 0.183 0.000 1.095 80 D CA 0.501 54.582 54.000 0.135 0.000 0.888 80 D CB 0.025 40.908 40.800 0.140 0.000 0.899 80 D HN 0.384 nan 8.370 nan 0.000 0.525 81 I N 2.808 123.524 120.570 0.243 0.000 2.502 81 I HA 0.177 4.346 4.170 -0.000 0.000 0.276 81 I C -2.299 174.052 176.117 0.389 0.000 1.057 81 I CA -1.906 59.593 61.300 0.331 0.000 1.163 81 I CB 1.896 40.187 38.000 0.486 0.000 1.288 81 I HN -0.338 nan 8.210 nan 0.000 0.479 82 P HA 0.032 nan 4.420 nan 0.000 0.272 82 P C -0.265 177.125 177.300 0.149 0.000 1.240 82 P CA -0.240 62.986 63.100 0.209 0.000 0.791 82 P CB 0.881 32.635 31.700 0.089 0.000 0.978 83 E N -0.051 120.031 120.200 -0.197 0.000 2.351 83 E HA 0.262 4.612 4.350 -0.000 0.000 0.266 83 E C 1.016 177.395 176.600 -0.369 0.000 1.031 83 E CA 0.771 56.678 56.400 -0.822 0.000 0.911 83 E CB -0.689 28.516 29.700 -0.824 0.000 0.986 83 E HN 0.766 nan 8.360 nan 0.000 0.446 84 G N 4.094 112.714 108.800 -0.301 0.000 2.218 84 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 84 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 84 G C 0.275 175.126 174.900 -0.082 0.000 0.994 84 G CA 0.177 45.180 45.100 -0.162 0.000 0.637 84 G HN 0.551 nan 8.290 nan 0.000 0.505 85 K N 0.483 120.865 120.400 -0.028 0.000 2.090 85 K HA 0.534 4.854 4.320 -0.000 0.000 0.250 85 K C -0.576 176.052 176.600 0.046 0.000 1.004 85 K CA -0.376 55.920 56.287 0.016 0.000 0.919 85 K CB 0.558 33.092 32.500 0.056 0.000 1.045 85 K HN 0.158 nan 8.250 nan 0.000 0.471 86 N N 1.778 120.492 118.700 0.023 0.000 2.504 86 N HA 0.239 4.979 4.740 -0.000 0.000 0.280 86 N C -1.975 173.552 175.510 0.028 0.000 1.052 86 N CA -0.633 52.428 53.050 0.018 0.000 0.887 86 N CB 1.512 39.946 38.487 -0.088 0.000 1.323 86 N HN 0.193 nan 8.380 nan 0.000 0.509 87 V N 1.929 121.918 119.914 0.124 0.000 2.435 87 V HA 0.819 4.939 4.120 -0.000 0.000 0.290 87 V C 0.179 176.364 176.094 0.152 0.000 1.030 87 V CA -0.949 61.397 62.300 0.076 0.000 0.881 87 V CB 1.183 33.083 31.823 0.128 0.000 0.983 87 V HN 0.803 nan 8.190 nan 0.000 0.445 88 A N 4.743 127.570 122.820 0.010 0.000 2.305 88 A HA 0.906 5.226 4.320 -0.000 0.000 0.322 88 A C -1.125 176.382 177.584 -0.127 0.000 1.187 88 A CA -0.273 51.900 52.037 0.228 0.000 0.825 88 A CB 0.447 19.676 19.000 0.383 0.000 1.164 88 A HN 0.619 nan 8.150 nan 0.000 0.498 89 F N 1.585 121.613 119.950 0.131 0.000 2.518 89 F HA 0.386 4.913 4.527 -0.000 0.000 0.323 89 F C 0.637 176.495 175.800 0.098 0.000 1.129 89 F CA -0.816 57.232 58.000 0.079 0.000 0.920 89 F CB 1.994 41.008 39.000 0.023 0.000 1.160 89 F HN 0.673 nan 8.300 nan 0.000 0.440 90 K N 1.081 121.622 120.400 0.234 0.000 2.414 90 K HA 0.328 4.648 4.320 -0.000 0.000 0.272 90 K C -1.309 175.483 176.600 0.319 0.000 0.993 90 K CA -0.167 56.233 56.287 0.189 0.000 0.964 90 K CB 1.088 33.658 32.500 0.117 0.000 0.925 90 K HN 0.729 nan 8.250 nan 0.000 0.487 91 W N 1.943 123.250 121.300 0.011 0.000 4.071 91 W HA 0.208 4.868 4.660 -0.000 0.000 0.274 91 W C -0.998 175.505 176.519 -0.026 0.000 1.278 91 W CA -0.637 56.707 57.345 -0.002 0.000 1.258 91 W CB 0.987 30.446 29.460 -0.001 0.000 1.236 91 W HN 0.815 nan 8.180 nan 0.000 0.530 92 R N 4.380 124.486 120.500 -0.656 0.000 3.301 92 R HA -0.202 4.137 4.340 -0.000 0.000 0.249 92 R C 1.198 177.295 176.300 -0.338 0.000 0.964 92 R CA 1.789 57.492 56.100 -0.661 0.000 0.653 92 R CB -1.537 28.077 30.300 -1.143 0.000 1.043 92 R HN 1.684 nan 8.270 nan 0.000 0.454 93 G N -0.669 108.019 108.800 -0.187 0.000 2.779 93 G HA2 -0.425 3.534 3.960 -0.000 0.000 0.230 93 G HA3 -0.425 3.534 3.960 -0.000 0.000 0.230 93 G C 0.301 175.154 174.900 -0.079 0.000 1.243 93 G CA 1.015 46.047 45.100 -0.114 0.000 0.769 93 G HN 0.433 nan 8.290 nan 0.000 0.516 94 K N 1.540 121.887 120.400 -0.089 0.000 2.098 94 K HA 0.546 4.866 4.320 -0.000 0.000 0.244 94 K C -2.689 173.899 176.600 -0.020 0.000 1.014 94 K CA -1.787 54.459 56.287 -0.068 0.000 0.917 94 K CB 0.806 33.256 32.500 -0.084 0.000 1.072 94 K HN 0.107 nan 8.250 nan 0.000 0.477 95 P HA 0.108 nan 4.420 nan 0.000 0.280 95 P C -1.336 175.874 177.300 -0.150 0.000 1.244 95 P CA -0.468 62.549 63.100 -0.138 0.000 0.784 95 P CB 0.586 32.084 31.700 -0.337 0.000 0.913 96 L N 4.785 126.044 121.223 0.059 0.000 2.280 96 L HA 0.517 4.857 4.340 -0.000 0.000 0.287 96 L C -1.370 175.653 176.870 0.255 0.000 1.023 96 L CA -0.258 54.642 54.840 0.100 0.000 0.819 96 L CB -0.246 41.857 42.059 0.074 0.000 1.212 96 L HN 0.109 nan 8.230 nan 0.000 0.420 97 F N 5.381 125.373 119.950 0.069 0.000 2.405 97 F HA 0.490 5.017 4.527 -0.000 0.000 0.355 97 F C 0.017 175.876 175.800 0.098 0.000 1.121 97 F CA -0.875 57.184 58.000 0.099 0.000 1.112 97 F CB 1.602 40.616 39.000 0.024 0.000 1.126 97 F HN 0.106 nan 8.300 nan 0.000 0.481 98 V N 5.416 125.539 119.914 0.348 0.000 2.380 98 V HA 0.448 4.568 4.120 -0.000 0.000 0.286 98 V C -0.145 176.141 176.094 0.319 0.000 1.015 98 V CA -0.840 61.595 62.300 0.225 0.000 0.834 98 V CB 1.612 33.479 31.823 0.073 0.000 1.009 98 V HN 0.660 nan 8.190 nan 0.000 0.428 99 R N 2.606 123.301 120.500 0.325 0.000 2.514 99 R HA 0.497 4.837 4.340 -0.000 0.000 0.301 99 R C -0.765 175.686 176.300 0.252 0.000 0.962 99 R CA -0.676 55.585 56.100 0.268 0.000 0.882 99 R CB 1.339 31.744 30.300 0.176 0.000 1.143 99 R HN 0.870 nan 8.270 nan 0.000 0.452 100 H N 4.367 123.403 119.070 -0.057 0.000 2.641 100 H HA 0.290 4.846 4.556 -0.000 0.000 0.295 100 H C -0.574 174.569 175.328 -0.309 0.000 1.070 100 H CA -0.747 55.002 56.048 -0.499 0.000 1.257 100 H CB 0.601 30.029 29.762 -0.556 0.000 1.393 100 H HN 0.362 nan 8.280 nan 0.000 0.464 101 R N 2.999 123.406 120.500 -0.155 0.000 2.297 101 R HA 0.122 4.462 4.340 -0.000 0.000 0.308 101 R C 0.431 176.585 176.300 -0.244 0.000 1.029 101 R CA -0.529 55.475 56.100 -0.158 0.000 0.929 101 R CB 1.242 31.502 30.300 -0.068 0.000 1.046 101 R HN 0.658 nan 8.270 nan 0.000 0.461 102 T N -0.625 113.793 114.554 -0.226 0.000 2.734 102 T HA -0.097 4.253 4.350 -0.000 0.000 0.314 102 T C 1.165 175.778 174.700 -0.145 0.000 1.057 102 T CA -0.425 61.545 62.100 -0.216 0.000 1.047 102 T CB 0.734 69.507 68.868 -0.159 0.000 0.991 102 T HN 0.527 nan 8.240 nan 0.000 0.540 103 Q N 0.640 120.368 119.800 -0.120 0.000 2.224 103 Q HA 0.085 4.425 4.340 -0.000 0.000 0.203 103 Q C 2.265 178.231 176.000 -0.056 0.000 0.970 103 Q CA 1.774 57.531 55.803 -0.077 0.000 0.865 103 Q CB -1.024 27.677 28.738 -0.062 0.000 0.922 103 Q HN 0.879 nan 8.270 nan 0.000 0.445 104 A N 0.329 123.111 122.820 -0.063 0.000 1.877 104 A HA -0.205 4.114 4.320 -0.000 0.000 0.216 104 A C 1.947 179.506 177.584 -0.041 0.000 1.186 104 A CA 1.605 53.613 52.037 -0.048 0.000 0.620 104 A CB -0.544 18.424 19.000 -0.054 0.000 0.822 104 A HN 0.530 nan 8.150 nan 0.000 0.443 105 E N -0.177 119.992 120.200 -0.052 0.000 2.031 105 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 105 E C 1.820 178.410 176.600 -0.017 0.000 0.994 105 E CA 1.374 57.750 56.400 -0.039 0.000 0.800 105 E CB -0.375 29.291 29.700 -0.056 0.000 0.752 105 E HN 0.683 nan 8.360 nan 0.000 0.447 106 I N 1.931 122.488 120.570 -0.022 0.000 2.502 106 I HA -0.295 3.875 4.170 -0.000 0.000 0.258 106 I C 1.754 177.880 176.117 0.015 0.000 1.172 106 I CA 0.636 61.938 61.300 0.003 0.000 1.430 106 I CB -0.444 37.553 38.000 -0.005 0.000 1.086 106 I HN 0.147 nan 8.210 nan 0.000 0.440 107 N N 0.608 119.309 118.700 0.002 0.000 2.197 107 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 107 N C 1.814 177.329 175.510 0.009 0.000 1.030 107 N CA 0.824 53.878 53.050 0.007 0.000 0.851 107 N CB -0.468 38.018 38.487 -0.003 0.000 1.003 107 N HN 0.410 nan 8.380 nan 0.000 0.430 108 Q N 0.795 120.596 119.800 0.003 0.000 2.308 108 Q HA -0.135 4.205 4.340 -0.000 0.000 0.209 108 Q C 0.821 176.831 176.000 0.017 0.000 0.985 108 Q CA 1.176 56.983 55.803 0.007 0.000 0.881 108 Q CB 0.236 28.976 28.738 0.003 0.000 0.917 108 Q HN 0.213 nan 8.270 nan 0.000 0.443 109 E N -0.744 119.469 120.200 0.021 0.000 2.318 109 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 109 E C 1.558 178.153 176.600 -0.007 0.000 0.998 109 E CA 0.780 57.194 56.400 0.024 0.000 0.859 109 E CB 0.107 29.835 29.700 0.048 0.000 0.812 109 E HN 0.442 nan 8.360 nan 0.000 0.492 110 A N 1.192 124.017 122.820 0.008 0.000 2.066 110 A HA -0.095 4.224 4.320 -0.000 0.000 0.218 110 A C 1.423 178.988 177.584 -0.031 0.000 1.157 110 A CA 0.442 52.485 52.037 0.009 0.000 0.670 110 A CB -0.131 18.902 19.000 0.055 0.000 0.804 110 A HN 0.072 nan 8.150 nan 0.000 0.453 111 E N 0.934 121.124 120.200 -0.017 0.000 2.026 111 E HA 0.429 4.779 4.350 -0.000 0.000 0.253 111 E C -1.697 174.892 176.600 -0.018 0.000 1.056 111 E CA -0.083 56.308 56.400 -0.014 0.000 0.927 111 E CB 0.126 29.825 29.700 -0.001 0.000 1.172 111 E HN 0.087 nan 8.360 nan 0.000 0.445 112 V N 3.644 123.530 119.914 -0.047 0.000 2.697 112 V HA 0.060 4.180 4.120 -0.000 0.000 0.300 112 V C -0.370 175.699 176.094 -0.042 0.000 1.115 112 V CA -1.126 61.154 62.300 -0.033 0.000 0.912 112 V CB 1.812 33.609 31.823 -0.043 0.000 1.024 112 V HN 0.525 nan 8.190 nan 0.000 0.431 113 D N 3.314 123.707 120.400 -0.012 0.000 2.349 113 D HA 0.115 4.754 4.640 -0.000 0.000 0.266 113 D C 0.998 177.290 176.300 -0.012 0.000 1.293 113 D CA 0.402 54.397 54.000 -0.008 0.000 0.926 113 D CB 1.810 42.613 40.800 0.005 0.000 1.090 113 D HN 0.302 nan 8.370 nan 0.000 0.502 114 V N 3.569 123.472 119.914 -0.018 0.000 2.379 114 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 114 V C 2.520 178.619 176.094 0.009 0.000 1.044 114 V CA 1.902 64.197 62.300 -0.008 0.000 1.036 114 V CB -0.630 31.197 31.823 0.006 0.000 0.664 114 V HN 0.674 nan 8.190 nan 0.000 0.453 115 S N -0.065 115.644 115.700 0.014 0.000 2.440 115 S HA -0.135 4.335 4.470 -0.000 0.000 0.238 115 S C 1.216 175.820 174.600 0.007 0.000 1.010 115 S CA 0.930 59.138 58.200 0.015 0.000 0.972 115 S CB -0.281 62.929 63.200 0.017 0.000 0.774 115 S HN 0.499 nan 8.310 nan 0.000 0.501 116 K N 1.303 121.705 120.400 0.003 0.000 3.109 116 K HA 0.507 4.827 4.320 -0.000 0.000 0.214 116 K C -0.689 175.907 176.600 -0.008 0.000 1.196 116 K CA 0.002 56.289 56.287 -0.001 0.000 1.115 116 K CB 0.083 32.586 32.500 0.004 0.000 1.103 116 K HN 0.414 nan 8.250 nan 0.000 0.467 117 L N -0.193 121.022 121.223 -0.013 0.000 2.354 117 L HA 0.432 4.772 4.340 -0.000 0.000 0.264 117 L C 1.719 178.569 176.870 -0.033 0.000 1.008 117 L CA -0.789 54.035 54.840 -0.027 0.000 0.819 117 L CB 2.619 44.666 42.059 -0.020 0.000 1.339 117 L HN 0.081 nan 8.230 nan 0.000 0.420 118 R N 0.445 120.910 120.500 -0.058 0.000 2.070 118 R HA -0.135 4.205 4.340 -0.000 0.000 0.233 118 R C -0.059 176.207 176.300 -0.057 0.000 1.137 118 R CA 1.573 57.627 56.100 -0.076 0.000 0.945 118 R CB 0.170 30.400 30.300 -0.118 0.000 0.845 118 R HN 0.554 nan 8.270 nan 0.000 0.430 119 D N 0.965 121.350 120.400 -0.026 0.000 2.485 119 D HA 0.157 4.797 4.640 -0.000 0.000 0.229 119 D C -2.356 173.972 176.300 0.046 0.000 1.101 119 D CA -2.333 51.686 54.000 0.033 0.000 0.906 119 D CB 1.221 42.073 40.800 0.087 0.000 1.019 119 D HN 0.107 nan 8.370 nan 0.000 0.516 120 P HA -0.064 nan 4.420 nan 0.000 0.245 120 P C -0.685 176.656 177.300 0.068 0.000 1.347 120 P CA 0.231 63.358 63.100 0.046 0.000 1.314 120 P CB -0.031 31.694 31.700 0.042 0.000 1.679 121 Q N 1.642 121.486 119.800 0.073 0.000 2.331 121 Q HA 0.263 4.603 4.340 -0.000 0.000 0.272 121 Q C -1.092 174.977 176.000 0.115 0.000 1.062 121 Q CA -0.772 55.093 55.803 0.103 0.000 0.806 121 Q CB 1.651 30.453 28.738 0.107 0.000 1.312 121 Q HN 0.410 nan 8.270 nan 0.000 0.431 122 H N 2.267 121.370 119.070 0.055 0.000 2.548 122 H HA 0.049 4.605 4.556 -0.000 0.000 0.331 122 H C 0.011 175.380 175.328 0.067 0.000 1.093 122 H CA 0.451 56.532 56.048 0.055 0.000 1.367 122 H CB 1.688 31.477 29.762 0.046 0.000 1.455 122 H HN 0.946 nan 8.280 nan 0.000 0.519 123 D N 3.221 123.712 120.400 0.152 0.000 2.357 123 D HA -0.129 4.511 4.640 -0.000 0.000 0.216 123 D C 1.266 177.726 176.300 0.266 0.000 0.973 123 D CA 0.950 55.064 54.000 0.189 0.000 0.912 123 D CB 0.053 40.914 40.800 0.102 0.000 0.900 123 D HN 0.548 nan 8.370 nan 0.000 0.501 124 L N -0.557 120.899 121.223 0.389 0.000 2.667 124 L HA 0.248 4.588 4.340 -0.000 0.000 0.232 124 L C 0.687 177.625 176.870 0.113 0.000 1.138 124 L CA 0.032 54.985 54.840 0.189 0.000 0.921 124 L CB 0.317 42.424 42.059 0.079 0.000 1.180 124 L HN -0.122 nan 8.230 nan 0.000 0.487 125 D N -0.323 120.161 120.400 0.140 0.000 2.379 125 D HA 0.051 4.691 4.640 -0.000 0.000 0.208 125 D C 1.761 178.116 176.300 0.091 0.000 1.065 125 D CA 0.311 54.366 54.000 0.091 0.000 0.848 125 D CB 0.457 41.316 40.800 0.100 0.000 0.949 125 D HN 0.097 nan 8.370 nan 0.000 0.509 126 R N -0.087 120.489 120.500 0.126 0.000 2.365 126 R HA 0.214 4.554 4.340 -0.000 0.000 0.223 126 R C 0.134 176.535 176.300 0.167 0.000 0.899 126 R CA 0.081 56.261 56.100 0.134 0.000 1.059 126 R CB 1.093 31.491 30.300 0.164 0.000 1.086 126 R HN 0.069 nan 8.270 nan 0.000 0.522 127 V N -3.166 116.854 119.914 0.178 0.000 3.141 127 V HA 0.452 4.572 4.120 -0.000 0.000 0.312 127 V C 0.065 176.293 176.094 0.223 0.000 1.157 127 V CA -1.069 61.387 62.300 0.259 0.000 1.041 127 V CB 2.626 34.623 31.823 0.290 0.000 1.071 127 V HN -0.132 nan 8.190 nan 0.000 0.441 128 K N -0.577 120.031 120.400 0.346 0.000 2.435 128 K HA 0.401 4.720 4.320 -0.000 0.000 0.199 128 K C -0.164 176.584 176.600 0.247 0.000 1.153 128 K CA -0.058 56.407 56.287 0.297 0.000 0.974 128 K CB 0.548 33.298 32.500 0.417 0.000 0.997 128 K HN 0.453 nan 8.250 nan 0.000 0.547 129 K N 0.800 121.384 120.400 0.308 0.000 2.601 129 K HA 0.226 4.546 4.320 -0.000 0.000 0.249 129 K C -2.535 174.187 176.600 0.203 0.000 0.966 129 K CA -1.983 54.389 56.287 0.141 0.000 0.827 129 K CB 1.979 34.409 32.500 -0.117 0.000 1.178 129 K HN -0.290 nan 8.250 nan 0.000 0.437 130 P HA -0.263 nan 4.420 nan 0.000 0.217 130 P C 0.905 178.234 177.300 0.048 0.000 1.158 130 P CA 1.526 64.680 63.100 0.090 0.000 0.887 130 P CB 0.386 32.116 31.700 0.050 0.000 0.792 131 E N -1.508 118.667 120.200 -0.042 0.000 2.511 131 E HA -0.127 4.222 4.350 -0.000 0.000 0.196 131 E C -0.336 176.018 176.600 -0.411 0.000 1.066 131 E CA 0.437 56.709 56.400 -0.213 0.000 0.871 131 E CB -0.607 28.927 29.700 -0.276 0.000 0.863 131 E HN 0.404 nan 8.360 nan 0.000 0.520 132 W N 0.713 122.122 121.300 0.181 0.000 2.463 132 W HA 0.418 5.078 4.660 -0.000 0.000 0.316 132 W C -1.025 175.639 176.519 0.241 0.000 1.004 132 W CA -0.990 56.489 57.345 0.223 0.000 1.309 132 W CB 1.764 31.463 29.460 0.398 0.000 1.288 132 W HN -0.234 nan 8.180 nan 0.000 0.423 133 V N 6.767 126.922 119.914 0.401 0.000 2.350 133 V HA 0.543 4.663 4.120 -0.000 0.000 0.285 133 V C -0.518 175.746 176.094 0.284 0.000 1.014 133 V CA -0.711 61.788 62.300 0.333 0.000 0.831 133 V CB 0.511 32.495 31.823 0.267 0.000 1.000 133 V HN 0.445 nan 8.190 nan 0.000 0.433 134 I N 7.884 128.590 120.570 0.227 0.000 2.354 134 I HA 0.500 4.670 4.170 -0.000 0.000 0.292 134 I C -0.423 175.830 176.117 0.226 0.000 0.989 134 I CA -0.330 61.019 61.300 0.081 0.000 1.188 134 I CB 1.482 39.200 38.000 -0.471 0.000 1.342 134 I HN 0.424 nan 8.210 nan 0.000 0.457 135 L N 5.927 127.279 121.223 0.215 0.000 2.303 135 L HA 0.581 4.921 4.340 -0.000 0.000 0.256 135 L C -0.760 176.155 176.870 0.075 0.000 1.034 135 L CA -1.141 53.805 54.840 0.176 0.000 0.832 135 L CB 2.438 44.609 42.059 0.188 0.000 1.403 135 L HN 0.142 nan 8.230 nan 0.000 0.419 136 V N 0.887 120.793 119.914 -0.013 0.000 2.288 136 V HA 0.206 4.326 4.120 -0.000 0.000 0.266 136 V C 0.987 176.874 176.094 -0.345 0.000 1.048 136 V CA -0.449 61.784 62.300 -0.112 0.000 0.842 136 V CB 0.760 32.579 31.823 -0.006 0.000 1.064 136 V HN 0.927 nan 8.190 nan 0.000 0.472 137 G N 4.410 112.711 108.800 -0.832 0.000 3.022 137 G HA2 0.200 4.160 3.960 -0.000 0.000 0.246 137 G HA3 0.200 4.160 3.960 -0.000 0.000 0.246 137 G C 0.044 174.586 174.900 -0.598 0.000 0.859 137 G CA 0.252 44.608 45.100 -1.240 0.000 1.941 137 G HN 0.519 nan 8.290 nan 0.000 0.589 138 V N 0.395 120.095 119.914 -0.356 0.000 2.531 138 V HA 0.205 4.325 4.120 -0.000 0.000 0.301 138 V C 0.455 176.460 176.094 -0.149 0.000 1.034 138 V CA -1.534 60.642 62.300 -0.207 0.000 0.865 138 V CB 1.475 33.215 31.823 -0.139 0.000 0.995 138 V HN 0.378 nan 8.190 nan 0.000 0.424 139 C N 4.975 124.225 119.300 -0.083 0.000 2.638 139 C HA 0.133 4.593 4.460 -0.000 0.000 0.410 139 C C 2.206 177.277 174.990 0.135 0.000 1.404 139 C CA 0.678 59.726 59.018 0.049 0.000 1.651 139 C CB -0.130 27.692 27.740 0.136 0.000 2.495 139 C HN 1.132 nan 8.230 nan 0.000 0.606 140 T N 2.099 116.787 114.554 0.224 0.000 3.139 140 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 140 T C 1.322 176.179 174.700 0.262 0.000 1.164 140 T CA 1.715 63.953 62.100 0.231 0.000 1.075 140 T CB -0.563 68.493 68.868 0.315 0.000 0.904 140 T HN 0.950 nan 8.240 nan 0.000 0.540 141 H N 1.023 120.179 119.070 0.143 0.000 2.663 141 H HA 0.252 4.808 4.556 -0.000 0.000 0.319 141 H C 1.034 176.410 175.328 0.079 0.000 1.063 141 H CA 0.641 56.749 56.048 0.102 0.000 1.393 141 H CB -0.060 29.768 29.762 0.110 0.000 1.550 141 H HN 0.273 nan 8.280 nan 0.000 0.689 142 L N 0.636 121.770 121.223 -0.148 0.000 2.872 142 L HA 0.215 4.555 4.340 -0.000 0.000 0.245 142 L C 1.032 177.882 176.870 -0.033 0.000 1.211 142 L CA 0.490 55.220 54.840 -0.182 0.000 1.013 142 L CB 1.015 42.917 42.059 -0.261 0.000 1.326 142 L HN 0.923 nan 8.230 nan 0.000 0.525 143 G N -0.606 108.201 108.800 0.011 0.000 2.159 143 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.256 143 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.256 143 G C 0.442 175.331 174.900 -0.018 0.000 0.977 143 G CA 0.063 45.159 45.100 -0.007 0.000 0.652 143 G HN 0.392 nan 8.290 nan 0.000 0.531 144 c N -0.270 118.330 118.600 -0.001 0.000 2.639 144 c HA 0.537 5.107 4.570 -0.000 0.000 0.360 144 c C 1.350 175.413 174.090 -0.045 0.000 1.351 144 c CA -0.465 55.847 56.329 -0.027 0.000 2.408 144 c CB 1.129 43.616 42.510 -0.038 0.000 2.517 144 c HN 0.412 nan 8.230 nan 0.000 0.696 145 V N 3.429 123.316 119.914 -0.045 0.000 2.383 145 V HA 0.247 4.367 4.120 -0.000 0.000 0.275 145 V C -2.065 174.036 176.094 0.011 0.000 1.036 145 V CA -0.997 61.274 62.300 -0.048 0.000 0.889 145 V CB 0.903 32.708 31.823 -0.031 0.000 0.985 145 V HN 0.769 nan 8.190 nan 0.000 0.459 146 P HA 0.245 nan 4.420 nan 0.000 0.271 146 P C -0.304 177.142 177.300 0.245 0.000 1.216 146 P CA -0.076 63.080 63.100 0.095 0.000 0.771 146 P CB 0.468 32.153 31.700 -0.024 0.000 0.864 147 I N 1.948 122.659 120.570 0.235 0.000 2.441 147 I HA 0.252 4.422 4.170 -0.000 0.000 0.287 147 I C 0.983 177.280 176.117 0.300 0.000 1.049 147 I CA -0.526 60.920 61.300 0.242 0.000 1.381 147 I CB 0.671 38.800 38.000 0.216 0.000 1.409 147 I HN 0.339 nan 8.210 nan 0.000 0.523 148 A N 5.572 128.511 122.820 0.199 0.000 2.445 148 A HA 0.171 4.491 4.320 -0.000 0.000 0.242 148 A C 0.725 178.311 177.584 0.003 0.000 1.075 148 A CA -0.277 51.818 52.037 0.096 0.000 0.777 148 A CB -0.041 18.916 19.000 -0.071 0.000 1.013 148 A HN 0.906 nan 8.150 nan 0.000 0.493 149 N N -0.346 118.268 118.700 -0.143 0.000 2.688 149 N HA -0.148 4.592 4.740 -0.000 0.000 0.258 149 N C -0.288 175.221 175.510 -0.002 0.000 1.016 149 N CA 1.432 54.423 53.050 -0.099 0.000 0.747 149 N CB -1.039 37.404 38.487 -0.073 0.000 0.895 149 N HN 0.866 nan 8.380 nan 0.000 0.543 150 S N -1.591 114.146 115.700 0.061 0.000 2.671 150 S HA 0.839 5.309 4.470 -0.000 0.000 0.277 150 S C -0.093 174.645 174.600 0.230 0.000 1.165 150 S CA 0.650 58.932 58.200 0.136 0.000 0.822 150 S CB 1.905 65.232 63.200 0.211 0.000 1.150 150 S HN 1.305 nan 8.310 nan 0.000 0.479 151 G N 1.650 110.580 108.800 0.217 0.000 2.699 151 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.686 151 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.686 151 G C -0.617 174.406 174.900 0.205 0.000 1.301 151 G CA -0.062 45.293 45.100 0.424 0.000 0.816 151 G HN 0.688 nan 8.290 nan 0.000 0.595 152 D N -0.091 120.333 120.400 0.040 0.000 2.332 152 D HA 0.171 4.811 4.640 -0.000 0.000 0.244 152 D C 0.895 176.845 176.300 -0.583 0.000 1.136 152 D CA 0.800 54.592 54.000 -0.348 0.000 0.884 152 D CB -0.131 40.297 40.800 -0.620 0.000 0.906 152 D HN 0.312 nan 8.370 nan 0.000 0.520 153 F N -0.742 119.204 119.950 -0.006 0.000 2.817 153 F HA 0.275 4.802 4.527 -0.000 0.000 0.319 153 F C 1.705 177.511 175.800 0.011 0.000 1.136 153 F CA -0.607 57.397 58.000 0.007 0.000 1.177 153 F CB 0.558 39.585 39.000 0.045 0.000 1.088 153 F HN -0.040 nan 8.300 nan 0.000 0.520 154 G N 0.727 109.593 108.800 0.110 0.000 2.212 154 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 154 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 154 G C 1.089 175.977 174.900 -0.020 0.000 1.002 154 G CA 0.589 45.706 45.100 0.029 0.000 0.729 154 G HN 0.697 nan 8.290 nan 0.000 0.517 155 G N -0.991 107.832 108.800 0.038 0.000 2.529 155 G HA2 0.564 4.524 3.960 -0.000 0.000 0.220 155 G HA3 0.564 4.524 3.960 -0.000 0.000 0.220 155 G C -0.024 174.643 174.900 -0.389 0.000 1.976 155 G CA 0.160 45.151 45.100 -0.181 0.000 0.789 155 G HN 0.510 nan 8.290 nan 0.000 0.695 156 Y N -2.101 118.370 120.300 0.285 0.000 2.588 156 Y HA 0.622 5.172 4.550 -0.000 0.000 0.343 156 Y C -1.540 174.621 175.900 0.435 0.000 1.065 156 Y CA -1.160 57.104 58.100 0.275 0.000 1.038 156 Y CB 2.186 40.750 38.460 0.173 0.000 1.297 156 Y HN 0.383 nan 8.280 nan 0.000 0.467 157 Y N 1.292 121.813 120.300 0.370 0.000 2.386 157 Y HA 0.538 5.088 4.550 -0.000 0.000 0.334 157 Y C -1.193 174.809 175.900 0.171 0.000 1.002 157 Y CA -1.766 56.460 58.100 0.211 0.000 1.068 157 Y CB 1.310 39.838 38.460 0.113 0.000 1.203 157 Y HN 0.900 nan 8.280 nan 0.000 0.443 158 C N 10.447 129.482 119.300 -0.442 0.000 2.349 158 C HA 0.381 4.841 4.460 -0.000 0.000 0.348 158 C C -1.015 173.501 174.990 -0.789 0.000 1.223 158 C CA -1.906 56.878 59.018 -0.389 0.000 1.746 158 C CB 0.040 27.733 27.740 -0.078 0.000 2.360 158 C HN 0.820 nan 8.230 nan 0.000 0.533 159 P HA -0.055 nan 4.420 nan 0.000 0.222 159 P C 1.526 178.679 177.300 -0.245 0.000 1.147 159 P CA 1.301 64.204 63.100 -0.328 0.000 0.790 159 P CB -0.069 31.578 31.700 -0.088 0.000 0.780 160 c N -0.811 117.622 118.600 -0.278 0.000 2.442 160 c HA -0.089 4.481 4.570 -0.000 0.000 0.279 160 c C 2.112 175.829 174.090 -0.621 0.000 1.237 160 c CA 1.273 57.341 56.329 -0.436 0.000 1.722 160 c CB -2.042 40.204 42.510 -0.439 0.000 2.056 160 c HN 0.403 nan 8.230 nan 0.000 0.469 161 H N -1.866 117.202 119.070 -0.003 0.000 3.230 161 H HA 0.356 4.912 4.556 -0.000 0.000 0.259 161 H C 1.122 176.439 175.328 -0.019 0.000 1.195 161 H CA 0.604 56.668 56.048 0.026 0.000 1.112 161 H CB 0.152 29.974 29.762 0.101 0.000 1.638 161 H HN 0.433 nan 8.280 nan 0.000 0.624 162 G N 1.180 109.946 108.800 -0.057 0.000 2.248 162 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 162 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 162 G C -0.268 174.586 174.900 -0.077 0.000 1.085 162 G CA 0.142 45.235 45.100 -0.012 0.000 0.845 162 G HN 0.279 nan 8.290 nan 0.000 0.494 163 S N 1.043 116.641 115.700 -0.170 0.000 2.465 163 S HA 0.476 4.946 4.470 -0.000 0.000 0.279 163 S C 0.221 174.729 174.600 -0.152 0.000 1.201 163 S CA -0.560 57.555 58.200 -0.142 0.000 1.053 163 S CB 0.546 63.718 63.200 -0.046 0.000 0.953 163 S HN 0.408 nan 8.310 nan 0.000 0.488 164 H N 2.563 121.593 119.070 -0.066 0.000 2.473 164 H HA 0.367 4.923 4.556 -0.000 0.000 0.327 164 H C -1.058 174.078 175.328 -0.320 0.000 1.105 164 H CA 0.021 56.101 56.048 0.052 0.000 1.280 164 H CB 0.831 30.690 29.762 0.162 0.000 1.450 164 H HN 0.539 nan 8.280 nan 0.000 0.492 165 Y N 0.864 121.309 120.300 0.242 0.000 2.512 165 Y HA 0.107 4.657 4.550 -0.000 0.000 0.348 165 Y C 0.298 176.319 175.900 0.201 0.000 0.990 165 Y CA -1.152 57.052 58.100 0.174 0.000 1.033 165 Y CB 1.261 39.910 38.460 0.314 0.000 1.259 165 Y HN 0.618 nan 8.280 nan 0.000 0.461 166 D N 0.271 120.828 120.400 0.262 0.000 2.451 166 D HA 0.394 5.034 4.640 -0.000 0.000 0.259 166 D C 0.953 177.364 176.300 0.185 0.000 1.201 166 D CA -0.393 53.744 54.000 0.228 0.000 1.028 166 D CB 0.702 41.601 40.800 0.165 0.000 1.095 166 D HN 0.581 nan 8.370 nan 0.000 0.539 167 A N -0.458 122.413 122.820 0.085 0.000 2.225 167 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 167 A C 1.932 179.586 177.584 0.117 0.000 1.164 167 A CA 1.484 53.522 52.037 0.002 0.000 0.710 167 A CB -0.861 18.127 19.000 -0.019 0.000 0.780 167 A HN 0.433 nan 8.150 nan 0.000 0.473 168 S N -1.897 113.909 115.700 0.178 0.000 2.517 168 S HA 0.357 4.827 4.470 -0.000 0.000 0.214 168 S C 1.326 176.097 174.600 0.284 0.000 0.991 168 S CA 1.223 59.547 58.200 0.207 0.000 0.906 168 S CB -0.219 63.076 63.200 0.159 0.000 0.789 168 S HN 1.750 nan 8.310 nan 0.000 0.513 169 G N 1.425 110.452 108.800 0.378 0.000 2.141 169 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.242 169 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.242 169 G C 0.031 175.185 174.900 0.422 0.000 0.982 169 G CA -0.049 45.312 45.100 0.435 0.000 0.662 169 G HN 0.531 nan 8.290 nan 0.000 0.527 170 R N -0.629 120.066 120.500 0.326 0.000 2.500 170 R HA 0.572 4.912 4.340 -0.000 0.000 0.275 170 R C 0.243 176.631 176.300 0.147 0.000 1.051 170 R CA -0.852 55.387 56.100 0.232 0.000 1.088 170 R CB 0.951 31.316 30.300 0.110 0.000 1.063 170 R HN 0.219 nan 8.270 nan 0.000 0.511 171 I N 2.469 123.040 120.570 0.002 0.000 2.379 171 I HA 0.036 4.206 4.170 -0.000 0.000 0.290 171 I C 0.669 176.589 176.117 -0.329 0.000 1.063 171 I CA 0.397 61.495 61.300 -0.336 0.000 1.351 171 I CB 0.537 38.381 38.000 -0.260 0.000 1.410 171 I HN 0.524 nan 8.210 nan 0.000 0.505 172 R N 5.512 125.705 120.500 -0.512 0.000 2.140 172 R HA 0.304 4.644 4.340 -0.000 0.000 0.200 172 R C 0.134 176.182 176.300 -0.421 0.000 1.069 172 R CA 0.343 56.063 56.100 -0.633 0.000 1.088 172 R CB -0.136 29.201 30.300 -1.605 0.000 1.012 172 R HN 0.550 nan 8.270 nan 0.000 0.500 173 K N -0.349 119.858 120.400 -0.321 0.000 2.498 173 K HA 0.466 4.786 4.320 -0.000 0.000 0.254 173 K C -0.718 175.891 176.600 0.015 0.000 0.933 173 K CA 0.085 56.356 56.287 -0.026 0.000 0.806 173 K CB 2.098 34.718 32.500 0.201 0.000 1.301 173 K HN 0.251 nan 8.250 nan 0.000 0.432 174 G N 2.794 111.596 108.800 0.004 0.000 2.331 174 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.479 174 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.479 174 G C -2.590 172.223 174.900 -0.146 0.000 1.262 174 G CA -0.588 44.485 45.100 -0.045 0.000 1.029 174 G HN 0.451 nan 8.290 nan 0.000 0.487 175 P HA 0.369 nan 4.420 nan 0.000 0.224 175 P C 1.119 178.219 177.300 -0.334 0.000 1.159 175 P CA 1.227 64.082 63.100 -0.407 0.000 0.824 175 P CB 0.088 31.262 31.700 -0.877 0.000 0.833 176 A N 1.612 124.288 122.820 -0.240 0.000 2.583 176 A HA -0.013 4.307 4.320 -0.000 0.000 0.249 176 A C -1.264 176.280 177.584 -0.068 0.000 1.035 176 A CA -0.195 51.827 52.037 -0.024 0.000 0.777 176 A CB -0.705 18.334 19.000 0.065 0.000 0.942 176 A HN 0.138 nan 8.150 nan 0.000 0.516 177 P HA -0.049 nan 4.420 nan 0.000 0.213 177 P C -0.126 176.902 177.300 -0.454 0.000 1.170 177 P CA 1.289 64.216 63.100 -0.288 0.000 0.889 177 P CB 0.014 31.553 31.700 -0.270 0.000 0.782 178 Y N -1.876 118.465 120.300 0.068 0.000 2.699 178 Y HA 0.362 4.912 4.550 -0.000 0.000 0.326 178 Y C 1.052 177.036 175.900 0.140 0.000 1.141 178 Y CA -1.302 56.845 58.100 0.078 0.000 1.246 178 Y CB -0.094 38.409 38.460 0.072 0.000 1.426 178 Y HN -0.286 nan 8.280 nan 0.000 0.559 179 N N 0.515 119.411 118.700 0.325 0.000 2.483 179 N HA 0.249 4.989 4.740 -0.000 0.000 0.269 179 N C -0.792 174.885 175.510 0.278 0.000 1.209 179 N CA -0.513 52.726 53.050 0.315 0.000 0.969 179 N CB 0.661 39.288 38.487 0.233 0.000 1.173 179 N HN 0.475 nan 8.380 nan 0.000 0.475 180 L N 0.905 122.269 121.223 0.235 0.000 2.601 180 L HA -0.043 4.297 4.340 -0.000 0.000 0.277 180 L C 1.374 178.289 176.870 0.075 0.000 1.219 180 L CA 0.269 55.131 54.840 0.036 0.000 0.915 180 L CB -0.112 41.864 42.059 -0.138 0.000 1.160 180 L HN 0.523 nan 8.230 nan 0.000 0.494 181 E N 3.053 123.282 120.200 0.047 0.000 2.502 181 E HA 0.006 4.356 4.350 -0.000 0.000 0.261 181 E C -1.034 175.616 176.600 0.083 0.000 0.974 181 E CA -0.341 56.093 56.400 0.056 0.000 0.936 181 E CB 0.854 30.572 29.700 0.031 0.000 0.926 181 E HN 0.323 nan 8.360 nan 0.000 0.459 182 V N 8.151 128.120 119.914 0.092 0.000 2.294 182 V HA 0.256 4.376 4.120 -0.000 0.000 0.272 182 V C -1.779 174.373 176.094 0.097 0.000 1.027 182 V CA -1.460 60.913 62.300 0.121 0.000 0.823 182 V CB 0.815 32.698 31.823 0.101 0.000 1.030 182 V HN 0.745 nan 8.190 nan 0.000 0.457 183 P HA 0.039 nan 4.420 nan 0.000 0.269 183 P C 0.037 177.378 177.300 0.069 0.000 1.215 183 P CA 0.042 63.242 63.100 0.166 0.000 0.780 183 P CB 0.706 32.538 31.700 0.221 0.000 0.898 184 T N 3.064 117.639 114.554 0.034 0.000 2.738 184 T HA 0.366 4.716 4.350 -0.000 0.000 0.293 184 T C -0.672 173.999 174.700 -0.048 0.000 0.913 184 T CA -0.159 61.891 62.100 -0.083 0.000 1.103 184 T CB -1.201 67.650 68.868 -0.029 0.000 0.880 184 T HN 0.355 nan 8.240 nan 0.000 0.526 185 Y N 2.044 122.288 120.300 -0.094 0.000 2.588 185 Y HA 0.652 5.202 4.550 -0.000 0.000 0.343 185 Y C -0.775 175.023 175.900 -0.169 0.000 1.065 185 Y CA -1.555 56.440 58.100 -0.175 0.000 1.038 185 Y CB 1.165 39.447 38.460 -0.296 0.000 1.297 185 Y HN 0.660 nan 8.280 nan 0.000 0.467 186 Q N 0.804 120.632 119.800 0.046 0.000 2.377 186 Q HA 0.486 4.826 4.340 -0.000 0.000 0.271 186 Q C -1.344 174.634 176.000 -0.037 0.000 1.077 186 Q CA -0.795 55.024 55.803 0.027 0.000 0.820 186 Q CB 2.153 30.898 28.738 0.011 0.000 1.347 186 Q HN 0.756 nan 8.270 nan 0.000 0.444 187 F N 0.720 120.701 119.950 0.051 0.000 2.569 187 F HA 0.114 4.641 4.527 -0.000 0.000 0.295 187 F C 0.638 176.406 175.800 -0.054 0.000 1.115 187 F CA -0.219 57.766 58.000 -0.024 0.000 1.450 187 F CB 0.860 39.857 39.000 -0.005 0.000 1.107 187 F HN 0.396 nan 8.300 nan 0.000 0.563 188 V N 1.543 121.541 119.914 0.140 0.000 2.756 188 V HA 0.179 4.299 4.120 -0.000 0.000 0.274 188 V C 0.734 176.845 176.094 0.028 0.000 0.959 188 V CA 1.003 63.344 62.300 0.069 0.000 1.172 188 V CB -1.592 30.254 31.823 0.039 0.000 0.878 188 V HN 0.452 nan 8.190 nan 0.000 0.459 189 G N 4.331 113.148 108.800 0.029 0.000 2.482 189 G HA2 0.189 4.149 3.960 -0.000 0.000 0.201 189 G HA3 0.189 4.149 3.960 -0.000 0.000 0.201 189 G C 0.054 174.949 174.900 -0.009 0.000 3.137 189 G CA -0.144 44.952 45.100 -0.006 0.000 0.798 189 G HN 0.755 nan 8.290 nan 0.000 0.493 190 D N 1.402 121.798 120.400 -0.007 0.000 2.210 190 D HA -0.319 4.321 4.640 -0.000 0.000 0.613 190 D C 0.339 176.623 176.300 -0.026 0.000 0.583 190 D CA 1.882 55.874 54.000 -0.013 0.000 1.621 190 D CB -0.266 40.525 40.800 -0.015 0.000 0.176 190 D HN 0.474 nan 8.370 nan 0.000 0.189 191 D N 0.880 121.254 120.400 -0.042 0.000 3.123 191 D HA 0.420 5.060 4.640 -0.000 0.000 0.305 191 D C -0.395 175.835 176.300 -0.118 0.000 1.373 191 D CA -0.224 53.733 54.000 -0.071 0.000 0.889 191 D CB -0.404 40.372 40.800 -0.040 0.000 1.070 191 D HN 0.264 nan 8.370 nan 0.000 0.494 192 L N -0.182 120.966 121.223 -0.125 0.000 2.479 192 L HA 0.544 4.884 4.340 -0.000 0.000 0.255 192 L C -1.094 175.644 176.870 -0.219 0.000 1.026 192 L CA -1.147 53.587 54.840 -0.177 0.000 0.842 192 L CB 2.743 44.725 42.059 -0.128 0.000 1.444 192 L HN -0.223 nan 8.230 nan 0.000 0.409 193 V N 1.839 121.550 119.914 -0.338 0.000 2.610 193 V HA 0.423 4.543 4.120 -0.000 0.000 0.298 193 V C -1.101 174.752 176.094 -0.402 0.000 1.067 193 V CA -0.350 61.665 62.300 -0.476 0.000 0.894 193 V CB 2.156 33.496 31.823 -0.805 0.000 1.015 193 V HN 0.409 nan 8.190 nan 0.000 0.432 194 V N 7.971 127.713 119.914 -0.287 0.000 2.339 194 V HA 0.358 4.478 4.120 -0.000 0.000 0.261 194 V C 0.163 176.138 176.094 -0.199 0.000 1.058 194 V CA -0.232 61.941 62.300 -0.212 0.000 0.897 194 V CB 1.196 32.948 31.823 -0.117 0.000 1.052 194 V HN 0.644 nan 8.190 nan 0.000 0.480 195 V N 4.687 124.425 119.914 -0.295 0.000 2.439 195 V HA 0.988 5.108 4.120 -0.000 0.000 0.282 195 V C 0.707 176.702 176.094 -0.165 0.000 1.039 195 V CA 0.496 62.623 62.300 -0.288 0.000 0.913 195 V CB 0.957 32.409 31.823 -0.619 0.000 0.983 195 V HN 1.101 nan 8.190 nan 0.000 0.460 196 G N 0.000 108.826 108.800 0.043 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.264 45.100 0.274 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925