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 1euj_1_B DATA FIRST_RESID 3 DATA SEQUENCE PIDVSRLDLR IGCIITARKH PDADSLYVEE VDVGEIAPRT VVSGLVNHVP DATA SEQUENCE LEQMQNRMVI LLCNLKPAKM RGVLSQAMVM CASSPEKIEI LAPPNGSVPG DATA SEQUENCE DRITFDAFPG EPDKELNPKK KIWEQIQPDL HTNDECVATY KGVPFEVKGK DATA SEQUENCE GVCRAQTMSN SGIK 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.304 177.300 0.007 0.000 1.155 3 P CA 0.000 63.114 63.100 0.023 0.000 0.800 3 P CB 0.000 31.726 31.700 0.044 0.000 0.726 4 I N 2.634 123.208 120.570 0.007 0.000 2.316 4 I HA 0.462 4.631 4.170 -0.000 0.000 0.286 4 I C -0.187 175.907 176.117 -0.038 0.000 1.107 4 I CA -0.153 61.135 61.300 -0.019 0.000 1.219 4 I CB 0.891 38.885 38.000 -0.010 0.000 1.455 4 I HN 0.700 nan 8.210 nan 0.000 0.498 5 D N 3.225 123.554 120.400 -0.119 0.000 2.652 5 D HA 0.086 4.726 4.640 -0.000 0.000 0.285 5 D C 0.440 176.375 176.300 -0.609 0.000 1.173 5 D CA -0.767 53.054 54.000 -0.299 0.000 0.981 5 D CB 1.477 42.182 40.800 -0.157 0.000 1.440 5 D HN -0.091 nan 8.370 nan 0.000 0.485 6 V N 0.569 119.669 119.914 -1.357 0.000 2.794 6 V HA -0.218 3.902 4.120 -0.000 0.000 0.260 6 V C 1.844 177.530 176.094 -0.679 0.000 1.103 6 V CA 2.856 64.377 62.300 -1.299 0.000 1.125 6 V CB -0.977 29.517 31.823 -2.214 0.000 0.702 6 V HN 0.704 nan 8.190 nan 0.000 0.494 7 S N -0.249 115.192 115.700 -0.432 0.000 2.474 7 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 7 S C 1.902 176.433 174.600 -0.116 0.000 0.997 7 S CA 0.572 58.675 58.200 -0.161 0.000 0.949 7 S CB -0.434 62.752 63.200 -0.024 0.000 0.766 7 S HN 0.599 nan 8.310 nan 0.000 0.517 8 R N 0.984 121.396 120.500 -0.147 0.000 2.148 8 R HA 0.265 4.605 4.340 -0.000 0.000 0.223 8 R C 0.736 176.996 176.300 -0.066 0.000 1.088 8 R CA 0.220 56.270 56.100 -0.083 0.000 0.985 8 R CB -0.895 29.361 30.300 -0.074 0.000 0.880 8 R HN 0.480 nan 8.270 nan 0.000 0.451 9 L N 1.660 122.826 121.223 -0.095 0.000 2.417 9 L HA 0.131 4.471 4.340 -0.000 0.000 0.268 9 L C 0.377 177.221 176.870 -0.043 0.000 1.158 9 L CA -0.366 54.440 54.840 -0.056 0.000 0.819 9 L CB 0.469 42.500 42.059 -0.048 0.000 1.112 9 L HN -0.153 nan 8.230 nan 0.000 0.458 10 D N 3.818 124.195 120.400 -0.039 0.000 2.485 10 D HA 0.333 4.973 4.640 -0.000 0.000 0.221 10 D C -0.748 175.537 176.300 -0.024 0.000 1.112 10 D CA -0.234 53.750 54.000 -0.027 0.000 0.911 10 D CB 0.413 41.194 40.800 -0.031 0.000 1.019 10 D HN 0.276 nan 8.370 nan 0.000 0.516 11 L N 3.963 125.184 121.223 -0.004 0.000 2.272 11 L HA 0.541 4.880 4.340 -0.000 0.000 0.289 11 L C 0.764 177.641 176.870 0.013 0.000 1.032 11 L CA -0.564 54.284 54.840 0.013 0.000 0.810 11 L CB 1.238 43.316 42.059 0.033 0.000 1.205 11 L HN 0.071 nan 8.230 nan 0.000 0.422 12 R N 3.104 123.613 120.500 0.014 0.000 2.808 12 R HA 0.606 4.946 4.340 -0.000 0.000 0.272 12 R C -1.125 175.187 176.300 0.019 0.000 0.995 12 R CA -1.142 54.964 56.100 0.011 0.000 0.917 12 R CB 2.476 32.776 30.300 -0.001 0.000 1.217 12 R HN 0.332 nan 8.270 nan 0.000 0.471 13 I N 1.134 121.713 120.570 0.014 0.000 2.472 13 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 13 I C 0.808 176.928 176.117 0.006 0.000 1.016 13 I CA 0.125 61.434 61.300 0.015 0.000 1.348 13 I CB 0.990 38.997 38.000 0.011 0.000 1.417 13 I HN 0.791 nan 8.210 nan 0.000 0.521 14 G N 4.154 112.958 108.800 0.006 0.000 2.672 14 G HA2 0.520 4.480 3.960 -0.000 0.000 0.292 14 G HA3 0.520 4.480 3.960 -0.000 0.000 0.292 14 G C -1.875 173.024 174.900 -0.003 0.000 1.375 14 G CA -0.379 44.721 45.100 -0.001 0.000 0.890 14 G HN 0.676 nan 8.290 nan 0.000 0.476 15 C N 1.479 120.775 119.300 -0.007 0.000 2.369 15 C HA 0.649 5.109 4.460 -0.000 0.000 0.322 15 C C 0.196 175.177 174.990 -0.015 0.000 1.258 15 C CA -0.838 58.174 59.018 -0.010 0.000 1.487 15 C CB -0.680 27.053 27.740 -0.011 0.000 2.165 15 C HN 0.576 nan 8.230 nan 0.000 0.483 16 I N 8.078 128.636 120.570 -0.020 0.000 2.483 16 I HA 0.079 4.249 4.170 -0.000 0.000 0.291 16 I C 1.141 177.238 176.117 -0.033 0.000 1.112 16 I CA 0.357 61.639 61.300 -0.029 0.000 1.350 16 I CB 0.691 38.667 38.000 -0.040 0.000 1.419 16 I HN 0.719 nan 8.210 nan 0.000 0.523 17 I N 3.697 124.250 120.570 -0.029 0.000 2.233 17 I HA -0.092 4.077 4.170 -0.000 0.000 0.243 17 I C 1.207 177.303 176.117 -0.036 0.000 1.093 17 I CA 1.283 62.566 61.300 -0.028 0.000 1.380 17 I CB -0.056 37.930 38.000 -0.023 0.000 1.067 17 I HN 0.561 nan 8.210 nan 0.000 0.413 18 T N -0.412 114.117 114.554 -0.041 0.000 2.900 18 T HA 0.758 5.108 4.350 -0.000 0.000 0.303 18 T C -1.760 172.899 174.700 -0.068 0.000 1.142 18 T CA -0.517 61.553 62.100 -0.051 0.000 1.007 18 T CB 1.699 70.545 68.868 -0.038 0.000 1.156 18 T HN 0.180 nan 8.240 nan 0.000 0.490 19 A N 3.237 126.000 122.820 -0.095 0.000 2.486 19 A HA 0.939 5.259 4.320 -0.000 0.000 0.300 19 A C -0.833 176.686 177.584 -0.108 0.000 1.048 19 A CA -0.954 51.001 52.037 -0.136 0.000 0.696 19 A CB 1.428 20.258 19.000 -0.283 0.000 1.278 19 A HN 1.040 nan 8.150 nan 0.000 0.405 20 R N 1.067 121.548 120.500 -0.032 0.000 2.707 20 R HA 0.615 4.955 4.340 -0.000 0.000 0.272 20 R C -0.938 175.479 176.300 0.195 0.000 1.011 20 R CA -0.917 55.211 56.100 0.046 0.000 0.893 20 R CB 1.555 31.869 30.300 0.024 0.000 1.233 20 R HN 0.574 nan 8.270 nan 0.000 0.464 21 K N 1.568 122.112 120.400 0.240 0.000 2.350 21 K HA 0.012 4.332 4.320 -0.000 0.000 0.279 21 K C -0.646 176.073 176.600 0.198 0.000 1.027 21 K CA -0.224 56.231 56.287 0.280 0.000 0.969 21 K CB 0.471 33.086 32.500 0.192 0.000 0.954 21 K HN 0.701 nan 8.250 nan 0.000 0.474 22 H N 5.745 124.865 119.070 0.083 0.000 2.975 22 H HA 0.033 4.589 4.556 -0.000 0.000 0.303 22 H C -1.481 173.864 175.328 0.027 0.000 1.023 22 H CA -1.473 54.603 56.048 0.047 0.000 1.473 22 H CB 1.104 30.884 29.762 0.030 0.000 1.498 22 H HN 0.525 nan 8.280 nan 0.000 0.549 23 P HA -0.153 nan 4.420 nan 0.000 0.222 23 P C 0.084 177.495 177.300 0.185 0.000 1.147 23 P CA 1.102 64.305 63.100 0.172 0.000 0.790 23 P CB 0.550 32.306 31.700 0.094 0.000 0.780 24 D N -0.574 120.026 120.400 0.333 0.000 2.423 24 D HA 0.167 4.807 4.640 -0.000 0.000 0.212 24 D C 0.764 176.987 176.300 -0.128 0.000 1.060 24 D CA 0.277 54.325 54.000 0.081 0.000 0.872 24 D CB 0.392 41.263 40.800 0.118 0.000 1.012 24 D HN 0.105 nan 8.370 nan 0.000 0.503 25 A N 1.553 124.178 122.820 -0.325 0.000 2.293 25 A HA 0.337 4.657 4.320 -0.000 0.000 0.312 25 A C 0.350 177.846 177.584 -0.146 0.000 1.309 25 A CA -0.632 51.214 52.037 -0.318 0.000 0.839 25 A CB 0.562 19.234 19.000 -0.545 0.000 1.155 25 A HN -0.053 nan 8.150 nan 0.000 0.501 26 D N 1.817 122.159 120.400 -0.095 0.000 2.351 26 D HA -0.173 4.467 4.640 -0.000 0.000 0.216 26 D C 1.312 177.544 176.300 -0.113 0.000 0.968 26 D CA 1.553 55.508 54.000 -0.075 0.000 0.899 26 D CB 0.115 40.880 40.800 -0.059 0.000 0.907 26 D HN 0.419 nan 8.370 nan 0.000 0.514 27 S N -0.779 114.847 115.700 -0.123 0.000 2.524 27 S HA 0.198 4.668 4.470 -0.000 0.000 0.215 27 S C 0.496 174.993 174.600 -0.173 0.000 0.986 27 S CA -0.668 57.446 58.200 -0.143 0.000 0.911 27 S CB -0.199 62.946 63.200 -0.091 0.000 0.805 27 S HN 0.183 nan 8.310 nan 0.000 0.501 28 L N 1.301 122.444 121.223 -0.135 0.000 2.331 28 L HA 0.579 4.919 4.340 -0.000 0.000 0.275 28 L C -0.836 176.035 176.870 0.002 0.000 1.022 28 L CA -1.106 53.699 54.840 -0.059 0.000 0.812 28 L CB 1.206 43.279 42.059 0.023 0.000 1.257 28 L HN 0.194 nan 8.230 nan 0.000 0.435 29 Y N 0.779 121.130 120.300 0.086 0.000 2.487 29 Y HA 0.566 5.116 4.550 -0.000 0.000 0.337 29 Y C -0.205 175.736 175.900 0.068 0.000 1.076 29 Y CA -1.144 56.998 58.100 0.071 0.000 1.115 29 Y CB 2.529 41.018 38.460 0.048 0.000 1.235 29 Y HN 0.137 nan 8.280 nan 0.000 0.468 30 V N 2.914 122.962 119.914 0.223 0.000 2.409 30 V HA 0.338 4.458 4.120 -0.000 0.000 0.291 30 V C -0.965 175.159 176.094 0.049 0.000 1.020 30 V CA -0.766 61.590 62.300 0.095 0.000 0.848 30 V CB 1.480 33.308 31.823 0.008 0.000 0.990 30 V HN 0.734 nan 8.190 nan 0.000 0.430 31 E N 2.970 123.189 120.200 0.031 0.000 2.277 31 E HA 0.624 4.974 4.350 -0.000 0.000 0.266 31 E C -1.036 175.558 176.600 -0.009 0.000 0.901 31 E CA -0.808 55.590 56.400 -0.003 0.000 0.782 31 E CB 1.934 31.631 29.700 -0.006 0.000 1.228 31 E HN 0.456 nan 8.360 nan 0.000 0.424 32 E N 1.270 121.458 120.200 -0.020 0.000 2.113 32 E HA 0.369 4.719 4.350 -0.000 0.000 0.273 32 E C -1.084 175.505 176.600 -0.019 0.000 0.924 32 E CA -0.563 55.827 56.400 -0.018 0.000 0.764 32 E CB 1.672 31.359 29.700 -0.021 0.000 1.104 32 E HN 0.180 nan 8.360 nan 0.000 0.406 33 V N 2.547 122.452 119.914 -0.015 0.000 2.540 33 V HA 0.183 4.303 4.120 -0.000 0.000 0.302 33 V C -0.222 175.864 176.094 -0.013 0.000 1.035 33 V CA -1.048 61.243 62.300 -0.014 0.000 0.873 33 V CB 2.065 33.882 31.823 -0.011 0.000 0.992 33 V HN 0.474 nan 8.190 nan 0.000 0.428 34 D N 3.808 124.200 120.400 -0.013 0.000 2.347 34 D HA 0.315 4.955 4.640 -0.000 0.000 0.235 34 D C 0.416 176.711 176.300 -0.009 0.000 1.149 34 D CA -0.257 53.737 54.000 -0.011 0.000 0.850 34 D CB 1.689 42.483 40.800 -0.011 0.000 1.061 34 D HN 0.427 nan 8.370 nan 0.000 0.487 35 V N 1.720 121.628 119.914 -0.009 0.000 3.006 35 V HA 0.539 4.659 4.120 -0.000 0.000 0.357 35 V C 1.229 177.319 176.094 -0.008 0.000 1.377 35 V CA 0.012 62.307 62.300 -0.008 0.000 1.198 35 V CB -0.085 31.732 31.823 -0.010 0.000 1.216 35 V HN 0.726 nan 8.190 nan 0.000 0.520 36 G N 0.193 108.989 108.800 -0.007 0.000 2.148 36 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.254 36 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.254 36 G C 0.019 174.915 174.900 -0.007 0.000 0.981 36 G CA 0.660 45.756 45.100 -0.007 0.000 0.670 36 G HN 0.695 nan 8.290 nan 0.000 0.528 37 E N -1.087 119.108 120.200 -0.008 0.000 2.302 37 E HA 0.618 4.968 4.350 -0.000 0.000 0.255 37 E C 1.571 178.166 176.600 -0.008 0.000 1.099 37 E CA -0.779 55.616 56.400 -0.008 0.000 0.929 37 E CB 0.894 30.588 29.700 -0.010 0.000 1.203 37 E HN 0.085 nan 8.360 nan 0.000 0.459 38 I N 0.514 121.079 120.570 -0.008 0.000 2.179 38 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 38 I C 1.018 177.130 176.117 -0.008 0.000 1.088 38 I CA 0.895 62.190 61.300 -0.007 0.000 1.357 38 I CB -0.062 37.934 38.000 -0.007 0.000 1.051 38 I HN 0.333 nan 8.210 nan 0.000 0.409 39 A N 0.949 123.764 122.820 -0.009 0.000 2.356 39 A HA 0.630 4.950 4.320 -0.000 0.000 0.323 39 A C -2.313 175.264 177.584 -0.011 0.000 1.119 39 A CA -1.408 50.623 52.037 -0.010 0.000 0.790 39 A CB 0.435 19.429 19.000 -0.009 0.000 1.273 39 A HN -0.051 nan 8.150 nan 0.000 0.452 40 P HA 0.299 nan 4.420 nan 0.000 0.274 40 P C -0.871 176.422 177.300 -0.013 0.000 1.246 40 P CA -0.216 62.876 63.100 -0.012 0.000 0.795 40 P CB 0.681 32.373 31.700 -0.013 0.000 1.006 41 R N -0.140 120.353 120.500 -0.013 0.000 2.604 41 R HA 0.469 4.809 4.340 -0.000 0.000 0.287 41 R C -0.133 176.160 176.300 -0.012 0.000 0.970 41 R CA -0.558 55.534 56.100 -0.014 0.000 0.946 41 R CB 1.275 31.566 30.300 -0.016 0.000 1.127 41 R HN 0.423 nan 8.270 nan 0.000 0.473 42 T N 2.118 116.665 114.554 -0.011 0.000 2.806 42 T HA 0.356 4.706 4.350 -0.000 0.000 0.290 42 T C -0.281 174.417 174.700 -0.003 0.000 0.966 42 T CA -0.380 61.715 62.100 -0.008 0.000 1.060 42 T CB 1.121 69.983 68.868 -0.010 0.000 0.927 42 T HN 0.148 nan 8.240 nan 0.000 0.485 43 V N 3.710 123.627 119.914 0.006 0.000 2.789 43 V HA 0.519 4.639 4.120 -0.000 0.000 0.311 43 V C -0.471 175.648 176.094 0.042 0.000 1.073 43 V CA -0.849 61.460 62.300 0.015 0.000 0.921 43 V CB 2.330 34.160 31.823 0.011 0.000 1.009 43 V HN 0.663 nan 8.190 nan 0.000 0.426 44 V N 2.980 122.926 119.914 0.053 0.000 2.409 44 V HA 0.630 4.750 4.120 -0.000 0.000 0.291 44 V C -0.123 176.024 176.094 0.088 0.000 1.020 44 V CA -0.162 62.192 62.300 0.090 0.000 0.848 44 V CB 1.791 33.673 31.823 0.098 0.000 0.990 44 V HN 0.937 nan 8.190 nan 0.000 0.430 45 S N 2.680 118.455 115.700 0.126 0.000 2.521 45 S HA 0.573 5.043 4.470 -0.000 0.000 0.295 45 S C 0.450 175.113 174.600 0.106 0.000 1.098 45 S CA -0.491 57.779 58.200 0.118 0.000 0.999 45 S CB 1.916 65.203 63.200 0.145 0.000 1.034 45 S HN 0.996 nan 8.310 nan 0.000 0.483 46 G N 1.702 110.542 108.800 0.066 0.000 3.209 46 G HA2 0.438 4.397 3.960 -0.000 0.000 0.274 46 G HA3 0.438 4.397 3.960 -0.000 0.000 0.274 46 G C 0.131 175.068 174.900 0.062 0.000 0.850 46 G CA -0.214 44.902 45.100 0.028 0.000 1.907 46 G HN 0.697 nan 8.290 nan 0.000 0.591 47 L N 1.420 122.664 121.223 0.035 0.000 2.858 47 L HA 0.100 4.440 4.340 -0.000 0.000 0.251 47 L C 2.128 178.969 176.870 -0.048 0.000 1.149 47 L CA -0.156 54.766 54.840 0.136 0.000 0.955 47 L CB 0.604 42.834 42.059 0.286 0.000 1.289 47 L HN 0.237 nan 8.230 nan 0.000 0.542 48 V N 0.505 120.112 119.914 -0.513 0.000 2.324 48 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 48 V C 1.748 177.695 176.094 -0.245 0.000 1.060 48 V CA 1.856 63.757 62.300 -0.665 0.000 1.042 48 V CB -0.433 31.013 31.823 -0.629 0.000 0.650 48 V HN 0.593 nan 8.190 nan 0.000 0.450 49 N N -1.322 117.227 118.700 -0.251 0.000 2.383 49 N HA 0.002 4.742 4.740 -0.000 0.000 0.192 49 N C 1.152 176.355 175.510 -0.512 0.000 1.141 49 N CA 0.476 53.314 53.050 -0.352 0.000 0.851 49 N CB 0.085 38.320 38.487 -0.421 0.000 0.976 49 N HN 0.650 nan 8.380 nan 0.000 0.465 50 H N -1.340 117.735 119.070 0.008 0.000 3.266 50 H HA 0.283 4.839 4.556 -0.000 0.000 0.246 50 H C -0.068 175.299 175.328 0.065 0.000 0.998 50 H CA 0.255 56.323 56.048 0.034 0.000 1.152 50 H CB 1.621 31.402 29.762 0.032 0.000 1.466 50 H HN -0.145 nan 8.280 nan 0.000 0.481 51 V N 3.265 123.310 119.914 0.218 0.000 2.577 51 V HA 0.292 4.412 4.120 -0.000 0.000 0.303 51 V C -2.416 173.815 176.094 0.229 0.000 1.042 51 V CA -1.907 60.514 62.300 0.201 0.000 0.872 51 V CB 2.431 34.380 31.823 0.210 0.000 0.998 51 V HN -0.013 nan 8.190 nan 0.000 0.423 52 P HA 0.126 nan 4.420 nan 0.000 0.268 52 P C 0.697 178.049 177.300 0.086 0.000 1.205 52 P CA -0.268 62.905 63.100 0.122 0.000 0.771 52 P CB 0.771 32.508 31.700 0.063 0.000 0.858 53 L N 3.493 124.767 121.223 0.085 0.000 2.079 53 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 53 L C 1.686 178.495 176.870 -0.101 0.000 1.081 53 L CA 2.089 56.868 54.840 -0.101 0.000 0.752 53 L CB -1.060 40.988 42.059 -0.019 0.000 0.896 53 L HN 0.302 nan 8.230 nan 0.000 0.433 54 E N -0.564 119.616 120.200 -0.032 0.000 2.204 54 E HA -0.214 4.135 4.350 -0.000 0.000 0.195 54 E C 2.061 178.641 176.600 -0.035 0.000 0.990 54 E CA 1.144 57.526 56.400 -0.030 0.000 0.821 54 E CB -0.202 29.494 29.700 -0.008 0.000 0.750 54 E HN 0.623 nan 8.360 nan 0.000 0.477 55 Q N -0.954 118.830 119.800 -0.027 0.000 2.403 55 Q HA 0.137 4.477 4.340 -0.000 0.000 0.203 55 Q C 1.143 177.119 176.000 -0.041 0.000 0.932 55 Q CA 0.162 55.953 55.803 -0.020 0.000 0.945 55 Q CB 0.342 29.084 28.738 0.007 0.000 1.045 55 Q HN 0.240 nan 8.270 nan 0.000 0.511 56 M N -0.124 119.420 119.600 -0.092 0.000 2.486 56 M HA 0.050 4.530 4.480 -0.000 0.000 0.264 56 M C 0.188 176.427 176.300 -0.102 0.000 1.125 56 M CA 0.690 55.914 55.300 -0.127 0.000 1.144 56 M CB 0.142 32.568 32.600 -0.291 0.000 1.353 56 M HN 0.069 nan 8.290 nan 0.000 0.466 57 Q N 2.228 121.973 119.800 -0.092 0.000 2.289 57 Q HA 0.072 4.412 4.340 -0.000 0.000 0.273 57 Q C 0.073 176.046 176.000 -0.045 0.000 1.029 57 Q CA 0.192 55.954 55.803 -0.067 0.000 0.896 57 Q CB -0.111 28.592 28.738 -0.058 0.000 1.182 57 Q HN 0.338 nan 8.270 nan 0.000 0.385 58 N N 1.085 119.762 118.700 -0.038 0.000 2.735 58 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 58 N C -0.361 175.136 175.510 -0.023 0.000 1.083 58 N CA 0.881 53.915 53.050 -0.027 0.000 0.703 58 N CB -0.691 37.783 38.487 -0.022 0.000 1.005 58 N HN 0.569 nan 8.380 nan 0.000 0.550 59 R N 0.322 120.807 120.500 -0.026 0.000 2.368 59 R HA 0.370 4.710 4.340 -0.000 0.000 0.302 59 R C 0.247 176.539 176.300 -0.012 0.000 1.002 59 R CA -0.546 55.543 56.100 -0.018 0.000 0.929 59 R CB 0.593 30.881 30.300 -0.020 0.000 1.073 59 R HN -0.091 nan 8.270 nan 0.000 0.464 60 M N 4.998 124.593 119.600 -0.007 0.000 2.180 60 M HA 0.232 4.712 4.480 -0.000 0.000 0.358 60 M C -0.293 176.008 176.300 0.002 0.000 1.233 60 M CA -0.361 54.937 55.300 -0.003 0.000 1.114 60 M CB 0.989 33.588 32.600 -0.002 0.000 1.594 60 M HN 0.547 nan 8.290 nan 0.000 0.467 61 V N 1.288 121.205 119.914 0.007 0.000 3.182 61 V HA 0.743 4.863 4.120 -0.000 0.000 0.308 61 V C -1.024 175.086 176.094 0.026 0.000 1.240 61 V CA -1.122 61.186 62.300 0.015 0.000 1.063 61 V CB 2.385 34.217 31.823 0.014 0.000 1.076 61 V HN 0.599 nan 8.190 nan 0.000 0.446 62 I N 1.853 122.449 120.570 0.043 0.000 2.354 62 I HA 0.685 4.855 4.170 -0.000 0.000 0.292 62 I C -0.509 175.644 176.117 0.059 0.000 0.989 62 I CA -0.112 61.231 61.300 0.071 0.000 1.188 62 I CB 1.383 39.465 38.000 0.136 0.000 1.342 62 I HN 0.525 nan 8.210 nan 0.000 0.457 63 L N 6.252 127.498 121.223 0.038 0.000 2.362 63 L HA 0.553 4.893 4.340 -0.000 0.000 0.271 63 L C -0.811 176.048 176.870 -0.018 0.000 1.002 63 L CA -0.798 54.044 54.840 0.005 0.000 0.818 63 L CB 1.731 43.784 42.059 -0.011 0.000 1.298 63 L HN 0.345 nan 8.230 nan 0.000 0.420 64 L N 1.862 123.040 121.223 -0.075 0.000 2.265 64 L HA 0.315 4.655 4.340 -0.000 0.000 0.288 64 L C 0.124 176.920 176.870 -0.124 0.000 1.058 64 L CA 0.418 55.177 54.840 -0.135 0.000 0.809 64 L CB 0.890 42.761 42.059 -0.314 0.000 1.179 64 L HN 0.822 nan 8.230 nan 0.000 0.429 65 C N 2.579 121.826 119.300 -0.088 0.000 3.070 65 C HA 0.159 4.619 4.460 -0.000 0.000 0.280 65 C C 1.458 176.407 174.990 -0.068 0.000 1.264 65 C CA 0.283 59.259 59.018 -0.070 0.000 1.690 65 C CB -1.405 26.309 27.740 -0.043 0.000 2.049 65 C HN 0.961 nan 8.230 nan 0.000 0.636 66 N N 0.345 118.999 118.700 -0.077 0.000 2.320 66 N HA 0.279 5.019 4.740 -0.000 0.000 0.237 66 N C -0.260 175.210 175.510 -0.068 0.000 1.129 66 N CA -0.236 52.779 53.050 -0.060 0.000 0.854 66 N CB 0.163 38.624 38.487 -0.042 0.000 1.083 66 N HN 0.401 nan 8.380 nan 0.000 0.504 67 L N 0.910 122.074 121.223 -0.098 0.000 2.399 67 L HA 0.236 4.575 4.340 -0.000 0.000 0.266 67 L C 0.628 177.461 176.870 -0.062 0.000 1.114 67 L CA -0.930 53.851 54.840 -0.099 0.000 0.804 67 L CB 1.285 43.243 42.059 -0.168 0.000 1.146 67 L HN 0.227 nan 8.230 nan 0.000 0.451 68 K N 4.417 124.793 120.400 -0.041 0.000 2.416 68 K HA 0.164 4.484 4.320 -0.000 0.000 0.283 68 K C -2.109 174.474 176.600 -0.029 0.000 1.037 68 K CA -1.270 55.002 56.287 -0.026 0.000 0.995 68 K CB 0.583 33.075 32.500 -0.012 0.000 0.938 68 K HN 0.260 nan 8.250 nan 0.000 0.475 69 P HA -0.019 nan 4.420 nan 0.000 0.264 69 P C -1.338 175.954 177.300 -0.013 0.000 1.183 69 P CA -0.087 63.000 63.100 -0.022 0.000 0.763 69 P CB 1.038 32.727 31.700 -0.017 0.000 0.807 70 A N 2.655 125.468 122.820 -0.010 0.000 2.401 70 A HA 0.551 4.871 4.320 -0.000 0.000 0.310 70 A C -0.367 177.222 177.584 0.008 0.000 1.075 70 A CA -0.846 51.191 52.037 -0.000 0.000 0.746 70 A CB 1.163 20.163 19.000 0.000 0.000 1.277 70 A HN 0.389 nan 8.150 nan 0.000 0.425 71 K N 1.038 121.446 120.400 0.014 0.000 2.297 71 K HA 0.517 4.837 4.320 -0.000 0.000 0.286 71 K C -0.727 175.892 176.600 0.033 0.000 1.053 71 K CA 0.490 56.791 56.287 0.023 0.000 0.940 71 K CB 0.401 32.913 32.500 0.021 0.000 1.019 71 K HN 0.671 nan 8.250 nan 0.000 0.475 72 M N 4.865 124.495 119.600 0.050 0.000 2.006 72 M HA 0.318 4.798 4.480 -0.000 0.000 0.314 72 M C -0.701 175.665 176.300 0.111 0.000 0.926 72 M CA -0.343 54.994 55.300 0.063 0.000 0.906 72 M CB 0.952 33.590 32.600 0.063 0.000 1.422 72 M HN 0.538 nan 8.290 nan 0.000 0.397 73 R N 1.883 122.432 120.500 0.081 0.000 3.267 73 R HA -0.175 4.165 4.340 -0.000 0.000 0.254 73 R C 0.558 176.978 176.300 0.200 0.000 0.993 73 R CA 0.911 57.075 56.100 0.108 0.000 0.670 73 R CB -2.662 27.647 30.300 0.015 0.000 1.125 73 R HN 1.231 nan 8.270 nan 0.000 0.434 74 G N -1.947 106.918 108.800 0.108 0.000 2.162 74 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 74 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 74 G C 0.088 175.017 174.900 0.049 0.000 0.976 74 G CA 0.218 45.364 45.100 0.077 0.000 0.655 74 G HN 0.374 nan 8.290 nan 0.000 0.533 75 V N 0.785 120.738 119.914 0.065 0.000 2.540 75 V HA 0.650 4.770 4.120 -0.000 0.000 0.302 75 V C 0.161 176.271 176.094 0.027 0.000 1.035 75 V CA -1.005 61.308 62.300 0.023 0.000 0.873 75 V CB 1.838 33.664 31.823 0.004 0.000 0.992 75 V HN 0.373 nan 8.190 nan 0.000 0.428 76 L N 4.235 125.464 121.223 0.009 0.000 2.325 76 L HA 0.410 4.750 4.340 -0.000 0.000 0.284 76 L C 0.527 177.399 176.870 0.005 0.000 1.089 76 L CA 0.920 55.764 54.840 0.007 0.000 0.836 76 L CB 1.018 43.077 42.059 -0.000 0.000 1.184 76 L HN 0.719 nan 8.230 nan 0.000 0.444 77 S N 3.735 119.439 115.700 0.007 0.000 2.452 77 S HA 0.291 4.761 4.470 -0.000 0.000 0.284 77 S C 0.591 175.183 174.600 -0.014 0.000 1.171 77 S CA -0.413 57.789 58.200 0.002 0.000 1.064 77 S CB 0.565 63.770 63.200 0.008 0.000 0.967 77 S HN 0.811 nan 8.310 nan 0.000 0.484 78 Q N 2.816 122.605 119.800 -0.018 0.000 2.282 78 Q HA 0.473 4.813 4.340 -0.000 0.000 0.206 78 Q C 0.170 176.145 176.000 -0.041 0.000 0.878 78 Q CA -0.131 55.656 55.803 -0.027 0.000 0.944 78 Q CB 0.742 29.468 28.738 -0.022 0.000 1.100 78 Q HN 0.679 nan 8.270 nan 0.000 0.509 79 A N 0.569 123.361 122.820 -0.047 0.000 2.540 79 A HA 0.715 5.035 4.320 -0.000 0.000 0.291 79 A C -1.762 175.779 177.584 -0.072 0.000 1.083 79 A CA -0.767 51.229 52.037 -0.067 0.000 0.650 79 A CB 1.080 20.050 19.000 -0.050 0.000 1.292 79 A HN 0.129 nan 8.150 nan 0.000 0.435 80 M N 1.099 120.639 119.600 -0.099 0.000 2.327 80 M HA 0.425 4.905 4.480 -0.000 0.000 0.298 80 M C -1.110 175.159 176.300 -0.052 0.000 1.065 80 M CA -0.778 54.468 55.300 -0.090 0.000 0.916 80 M CB 2.098 34.591 32.600 -0.178 0.000 1.630 80 M HN 0.417 nan 8.290 nan 0.000 0.442 81 V N 4.589 124.498 119.914 -0.008 0.000 2.488 81 V HA 0.235 4.354 4.120 -0.000 0.000 0.277 81 V C 0.350 176.465 176.094 0.036 0.000 1.046 81 V CA -0.296 62.015 62.300 0.018 0.000 0.986 81 V CB 0.927 32.771 31.823 0.034 0.000 0.989 81 V HN 0.751 nan 8.190 nan 0.000 0.475 82 M N 4.633 124.267 119.600 0.057 0.000 2.162 82 M HA 0.320 4.800 4.480 -0.000 0.000 0.356 82 M C -0.394 175.945 176.300 0.065 0.000 1.303 82 M CA 0.301 55.660 55.300 0.097 0.000 1.116 82 M CB 0.442 33.142 32.600 0.166 0.000 1.632 82 M HN 0.659 nan 8.290 nan 0.000 0.469 83 C N 1.826 121.166 119.300 0.067 0.000 2.802 83 C HA 0.840 5.300 4.460 -0.000 0.000 0.307 83 C C 0.348 175.350 174.990 0.020 0.000 1.222 83 C CA -1.305 57.729 59.018 0.027 0.000 1.580 83 C CB 1.784 29.533 27.740 0.015 0.000 2.119 83 C HN 0.918 nan 8.230 nan 0.000 0.479 84 A N 1.644 124.458 122.820 -0.010 0.000 2.366 84 A HA 0.685 5.005 4.320 -0.000 0.000 0.272 84 A C -0.002 177.573 177.584 -0.015 0.000 1.135 84 A CA 0.120 52.151 52.037 -0.010 0.000 0.804 84 A CB 0.483 19.468 19.000 -0.025 0.000 1.064 84 A HN 0.953 nan 8.150 nan 0.000 0.499 85 S N 1.091 116.788 115.700 -0.004 0.000 2.548 85 S HA 0.828 5.298 4.470 -0.000 0.000 0.286 85 S C -0.356 174.234 174.600 -0.017 0.000 1.098 85 S CA 0.170 58.355 58.200 -0.025 0.000 0.930 85 S CB 1.290 64.482 63.200 -0.014 0.000 1.070 85 S HN 1.926 nan 8.310 nan 0.000 0.480 86 S N 2.929 118.610 115.700 -0.032 0.000 2.671 86 S HA 0.666 5.136 4.470 -0.000 0.000 0.277 86 S C -2.461 172.131 174.600 -0.014 0.000 1.165 86 S CA -1.013 57.178 58.200 -0.015 0.000 0.822 86 S CB 1.277 64.472 63.200 -0.008 0.000 1.150 86 S HN 0.503 nan 8.310 nan 0.000 0.479 87 P HA 0.011 nan 4.420 nan 0.000 0.221 87 P C 0.533 177.853 177.300 0.033 0.000 1.150 87 P CA 1.222 64.330 63.100 0.015 0.000 0.800 87 P CB 0.032 31.740 31.700 0.014 0.000 0.787 88 E N 0.543 120.760 120.200 0.029 0.000 2.166 88 E HA 0.011 4.361 4.350 -0.000 0.000 0.192 88 E C 0.987 177.633 176.600 0.076 0.000 0.967 88 E CA 0.710 57.141 56.400 0.051 0.000 0.840 88 E CB -0.139 29.582 29.700 0.034 0.000 0.795 88 E HN 0.429 nan 8.360 nan 0.000 0.470 89 K N -0.025 120.391 120.400 0.026 0.000 2.509 89 K HA 0.638 4.958 4.320 -0.000 0.000 0.266 89 K C -1.245 175.285 176.600 -0.117 0.000 0.987 89 K CA -0.770 55.521 56.287 0.006 0.000 0.868 89 K CB 1.764 34.285 32.500 0.036 0.000 1.421 89 K HN -0.109 nan 8.250 nan 0.000 0.444 90 I N 1.008 121.465 120.570 -0.187 0.000 2.607 90 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 90 I C -1.243 174.826 176.117 -0.080 0.000 1.129 90 I CA -0.665 60.509 61.300 -0.209 0.000 1.042 90 I CB 2.455 40.188 38.000 -0.446 0.000 1.242 90 I HN 0.676 nan 8.210 nan 0.000 0.421 91 E N 5.998 126.173 120.200 -0.042 0.000 2.248 91 E HA 0.538 4.888 4.350 -0.000 0.000 0.267 91 E C -1.010 175.586 176.600 -0.007 0.000 0.877 91 E CA -0.832 55.563 56.400 -0.009 0.000 0.759 91 E CB 3.161 32.857 29.700 -0.007 0.000 1.182 91 E HN 0.429 nan 8.360 nan 0.000 0.418 92 I N 3.529 124.105 120.570 0.009 0.000 2.471 92 I HA 0.041 4.211 4.170 -0.000 0.000 0.286 92 I C 0.215 176.328 176.117 -0.006 0.000 1.079 92 I CA -0.196 61.111 61.300 0.011 0.000 1.398 92 I CB 0.268 38.283 38.000 0.024 0.000 1.403 92 I HN 0.333 nan 8.210 nan 0.000 0.530 93 L N 6.254 127.466 121.223 -0.017 0.000 2.453 93 L HA 0.294 4.634 4.340 -0.000 0.000 0.272 93 L C 0.549 177.402 176.870 -0.027 0.000 1.182 93 L CA -0.174 54.638 54.840 -0.047 0.000 0.858 93 L CB 0.458 42.463 42.059 -0.091 0.000 1.120 93 L HN 0.673 nan 8.230 nan 0.000 0.474 94 A N 5.435 128.235 122.820 -0.034 0.000 2.304 94 A HA 0.745 5.065 4.320 -0.000 0.000 0.323 94 A C -2.443 175.131 177.584 -0.017 0.000 1.195 94 A CA -1.659 50.367 52.037 -0.019 0.000 0.826 94 A CB 0.778 19.769 19.000 -0.016 0.000 1.184 94 A HN 0.393 nan 8.150 nan 0.000 0.496 95 P HA 0.309 nan 4.420 nan 0.000 0.274 95 P C -2.528 174.771 177.300 -0.002 0.000 1.246 95 P CA -1.170 61.932 63.100 0.004 0.000 0.795 95 P CB 0.053 31.759 31.700 0.010 0.000 1.006 96 P HA 0.044 nan 4.420 nan 0.000 0.272 96 P C -0.557 176.741 177.300 -0.003 0.000 1.230 96 P CA -0.060 63.037 63.100 -0.004 0.000 0.788 96 P CB 0.390 32.088 31.700 -0.004 0.000 0.949 97 N N 0.343 119.041 118.700 -0.004 0.000 2.412 97 N HA 0.157 4.897 4.740 -0.000 0.000 0.254 97 N C 1.615 177.123 175.510 -0.003 0.000 1.232 97 N CA 1.486 54.534 53.050 -0.003 0.000 0.880 97 N CB -0.216 38.269 38.487 -0.003 0.000 1.076 97 N HN 0.818 nan 8.380 nan 0.000 0.458 98 G N 0.412 109.210 108.800 -0.003 0.000 2.213 98 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.236 98 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.236 98 G C 0.028 174.926 174.900 -0.003 0.000 0.991 98 G CA 0.289 45.387 45.100 -0.003 0.000 0.629 98 G HN 0.685 nan 8.290 nan 0.000 0.517 99 S N 0.008 115.707 115.700 -0.002 0.000 2.579 99 S HA 0.638 5.108 4.470 -0.000 0.000 0.275 99 S C 0.437 175.035 174.600 -0.002 0.000 1.345 99 S CA 0.064 58.263 58.200 -0.002 0.000 1.031 99 S CB 2.230 65.431 63.200 0.001 0.000 0.892 99 S HN 1.842 nan 8.310 nan 0.000 0.529 100 V N -2.668 117.244 119.914 -0.002 0.000 3.040 100 V HA 0.693 4.813 4.120 -0.000 0.000 0.312 100 V C -3.239 172.854 176.094 -0.003 0.000 1.115 100 V CA -3.298 59.001 62.300 -0.003 0.000 0.998 100 V CB 1.098 32.919 31.823 -0.004 0.000 1.042 100 V HN 0.595 nan 8.190 nan 0.000 0.433 101 P HA 0.360 nan 4.420 nan 0.000 0.261 101 P C 0.911 178.209 177.300 -0.004 0.000 1.183 101 P CA 2.024 65.122 63.100 -0.004 0.000 0.761 101 P CB 0.657 32.353 31.700 -0.005 0.000 0.785 102 G N 2.368 111.166 108.800 -0.003 0.000 2.259 102 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 102 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 102 G C 0.023 174.921 174.900 -0.003 0.000 1.001 102 G CA -0.452 44.646 45.100 -0.004 0.000 0.627 102 G HN 0.481 nan 8.290 nan 0.000 0.501 103 D N 1.449 121.848 120.400 -0.002 0.000 2.488 103 D HA 0.353 4.993 4.640 -0.000 0.000 0.238 103 D C 1.011 177.309 176.300 -0.004 0.000 1.138 103 D CA 0.454 54.452 54.000 -0.003 0.000 0.873 103 D CB 0.473 41.271 40.800 -0.003 0.000 1.183 103 D HN 0.402 nan 8.370 nan 0.000 0.458 104 R N 1.707 122.202 120.500 -0.008 0.000 2.486 104 R HA 0.412 4.752 4.340 -0.000 0.000 0.286 104 R C -0.081 176.202 176.300 -0.028 0.000 0.999 104 R CA -0.910 55.184 56.100 -0.011 0.000 0.993 104 R CB 1.366 31.662 30.300 -0.007 0.000 1.084 104 R HN 0.331 nan 8.270 nan 0.000 0.487 105 I N 2.581 123.126 120.570 -0.041 0.000 2.365 105 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 105 I C 0.779 176.803 176.117 -0.155 0.000 1.004 105 I CA 0.035 61.261 61.300 -0.124 0.000 1.311 105 I CB 1.114 39.029 38.000 -0.143 0.000 1.401 105 I HN 0.715 nan 8.210 nan 0.000 0.491 106 T N 2.813 117.221 114.554 -0.243 0.000 2.907 106 T HA 0.756 5.105 4.350 -0.000 0.000 0.290 106 T C -0.800 173.701 174.700 -0.330 0.000 1.066 106 T CA -0.674 61.358 62.100 -0.114 0.000 1.012 106 T CB 1.960 70.818 68.868 -0.016 0.000 1.184 106 T HN 0.116 nan 8.240 nan 0.000 0.522 107 F N 0.769 120.740 119.950 0.035 0.000 2.518 107 F HA 0.388 4.915 4.527 -0.001 0.000 0.323 107 F C 1.387 177.257 175.800 0.117 0.000 1.129 107 F CA -1.308 56.760 58.000 0.113 0.000 0.920 107 F CB 1.798 40.924 39.000 0.210 0.000 1.160 107 F HN 0.810 nan 8.300 nan 0.000 0.440 108 D N 2.536 123.072 120.400 0.226 0.000 2.133 108 D HA -0.227 4.413 4.640 -0.000 0.000 0.192 108 D C 1.758 178.089 176.300 0.051 0.000 1.001 108 D CA 1.851 55.919 54.000 0.113 0.000 0.844 108 D CB 0.373 41.222 40.800 0.081 0.000 0.944 108 D HN 0.617 nan 8.370 nan 0.000 0.447 109 A N -0.992 121.829 122.820 0.001 0.000 2.275 109 A HA 0.155 4.475 4.320 -0.000 0.000 0.212 109 A C 0.026 177.200 177.584 -0.683 0.000 1.201 109 A CA -0.204 51.611 52.037 -0.370 0.000 0.843 109 A CB -0.028 18.630 19.000 -0.570 0.000 0.873 109 A HN 0.176 nan 8.150 nan 0.000 0.492 110 F N 1.176 121.193 119.950 0.111 0.000 2.660 110 F HA 0.320 4.848 4.527 0.002 0.000 0.352 110 F C -2.429 173.398 175.800 0.045 0.000 1.257 110 F CA -2.487 55.543 58.000 0.051 0.000 1.200 110 F CB 1.131 40.118 39.000 -0.022 0.000 1.473 110 F HN 0.010 nan 8.300 nan 0.000 0.561 111 P HA 0.662 nan 4.420 nan 0.000 0.276 111 P C 0.083 177.430 177.300 0.080 0.000 1.252 111 P CA -0.032 63.126 63.100 0.096 0.000 0.802 111 P CB 2.171 33.902 31.700 0.051 0.000 1.035 112 G N -0.001 108.834 108.800 0.058 0.000 2.361 112 G HA2 0.125 4.085 3.960 -0.000 0.000 0.305 112 G HA3 0.125 4.085 3.960 -0.000 0.000 0.305 112 G C -1.751 173.164 174.900 0.026 0.000 1.367 112 G CA -0.626 44.497 45.100 0.037 0.000 0.951 112 G HN 0.442 nan 8.290 nan 0.000 0.615 113 E N 0.984 121.192 120.200 0.014 0.000 2.191 113 E HA 0.520 4.870 4.350 -0.000 0.000 0.278 113 E C -2.018 174.580 176.600 -0.002 0.000 0.972 113 E CA -1.354 55.050 56.400 0.007 0.000 0.804 113 E CB 2.374 32.077 29.700 0.005 0.000 1.110 113 E HN 0.403 nan 8.360 nan 0.000 0.394 114 P HA 0.171 nan 4.420 nan 0.000 0.277 114 P C -0.634 176.658 177.300 -0.013 0.000 1.240 114 P CA -0.470 62.621 63.100 -0.016 0.000 0.798 114 P CB 0.797 32.487 31.700 -0.017 0.000 0.979 115 D N 0.997 121.388 120.400 -0.015 0.000 2.423 115 D HA 0.006 4.646 4.640 -0.000 0.000 0.238 115 D C 1.392 177.685 176.300 -0.012 0.000 1.142 115 D CA 0.079 54.073 54.000 -0.011 0.000 0.884 115 D CB 0.599 41.394 40.800 -0.008 0.000 1.199 115 D HN 0.343 nan 8.370 nan 0.000 0.438 116 K N 0.593 120.988 120.400 -0.009 0.000 2.103 116 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 116 K C 0.196 176.788 176.600 -0.013 0.000 1.048 116 K CA 1.202 57.483 56.287 -0.010 0.000 0.930 116 K CB 0.282 32.778 32.500 -0.007 0.000 0.716 116 K HN 0.581 nan 8.250 nan 0.000 0.444 117 E N -0.138 120.055 120.200 -0.012 0.000 2.347 117 E HA 0.128 4.478 4.350 -0.000 0.000 0.285 117 E C -1.465 175.130 176.600 -0.009 0.000 0.925 117 E CA -0.426 55.966 56.400 -0.014 0.000 0.779 117 E CB 1.049 30.741 29.700 -0.012 0.000 1.233 117 E HN 0.022 nan 8.360 nan 0.000 0.414 118 L N 4.176 125.394 121.223 -0.010 0.000 2.433 118 L HA 0.172 4.512 4.340 -0.000 0.000 0.275 118 L C 0.836 177.714 176.870 0.012 0.000 1.128 118 L CA -0.195 54.648 54.840 0.006 0.000 0.875 118 L CB 0.143 42.212 42.059 0.016 0.000 1.171 118 L HN 0.469 nan 8.230 nan 0.000 0.463 119 N N 5.885 124.593 118.700 0.015 0.000 2.427 119 N HA 0.039 4.779 4.740 -0.000 0.000 0.269 119 N C -1.757 173.768 175.510 0.025 0.000 1.235 119 N CA -1.187 51.873 53.050 0.015 0.000 0.934 119 N CB 1.438 39.933 38.487 0.012 0.000 1.121 119 N HN 0.317 nan 8.380 nan 0.000 0.480 120 P HA -0.157 nan 4.420 nan 0.000 0.217 120 P C 0.571 177.891 177.300 0.034 0.000 1.151 120 P CA 1.617 64.738 63.100 0.035 0.000 0.849 120 P CB 0.314 32.030 31.700 0.027 0.000 0.787 121 K N -0.374 120.040 120.400 0.024 0.000 2.211 121 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 121 K C 1.771 178.383 176.600 0.020 0.000 1.050 121 K CA 1.122 57.422 56.287 0.020 0.000 0.945 121 K CB -0.347 32.162 32.500 0.015 0.000 0.732 121 K HN 0.184 nan 8.250 nan 0.000 0.451 122 K N 0.725 121.139 120.400 0.023 0.000 2.365 122 K HA 0.084 4.404 4.320 -0.000 0.000 0.197 122 K C -0.280 176.335 176.600 0.025 0.000 1.042 122 K CA 0.177 56.476 56.287 0.020 0.000 0.987 122 K CB 0.138 32.649 32.500 0.018 0.000 0.779 122 K HN 0.035 nan 8.250 nan 0.000 0.484 123 K N 0.910 121.333 120.400 0.039 0.000 3.244 123 K HA -0.170 4.150 4.320 -0.000 0.000 0.270 123 K C 0.574 177.201 176.600 0.046 0.000 1.016 123 K CA -0.018 56.299 56.287 0.050 0.000 0.754 123 K CB -1.084 31.431 32.500 0.026 0.000 1.326 123 K HN 0.121 nan 8.250 nan 0.000 0.465 124 I N -0.314 120.297 120.570 0.069 0.000 2.202 124 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 124 I C 2.485 178.661 176.117 0.097 0.000 1.091 124 I CA 1.507 62.842 61.300 0.058 0.000 1.368 124 I CB -1.005 37.028 38.000 0.055 0.000 1.058 124 I HN 0.605 nan 8.210 nan 0.000 0.410 125 W N 2.478 123.757 121.300 -0.034 0.000 2.335 125 W HA -0.263 4.396 4.660 -0.001 0.000 0.311 125 W C 2.061 178.572 176.519 -0.014 0.000 1.213 125 W CA 1.422 58.749 57.345 -0.030 0.000 1.274 125 W CB -0.028 29.422 29.460 -0.017 0.000 1.148 125 W HN 0.129 nan 8.180 nan 0.000 0.498 126 E N 0.476 120.591 120.200 -0.141 0.000 2.160 126 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 126 E C 2.107 178.560 176.600 -0.244 0.000 0.991 126 E CA 1.831 58.075 56.400 -0.258 0.000 0.810 126 E CB -0.635 29.022 29.700 -0.072 0.000 0.742 126 E HN 0.512 nan 8.360 nan 0.000 0.466 127 Q N -0.768 118.938 119.800 -0.157 0.000 2.354 127 Q HA 0.127 4.466 4.340 -0.000 0.000 0.203 127 Q C 1.906 177.830 176.000 -0.127 0.000 0.933 127 Q CA 0.502 56.235 55.803 -0.116 0.000 0.901 127 Q CB 0.327 29.031 28.738 -0.058 0.000 1.007 127 Q HN 0.344 nan 8.270 nan 0.000 0.495 128 I N 0.212 120.673 120.570 -0.182 0.000 2.494 128 I HA -0.170 3.999 4.170 -0.000 0.000 0.250 128 I C 2.549 178.538 176.117 -0.214 0.000 1.112 128 I CA 0.400 61.617 61.300 -0.138 0.000 1.438 128 I CB -0.153 37.746 38.000 -0.168 0.000 1.111 128 I HN 0.167 nan 8.210 nan 0.000 0.431 129 Q N 1.888 121.328 119.800 -0.601 0.000 2.133 129 Q HA -0.223 4.117 4.340 -0.000 0.000 0.208 129 Q C -0.569 175.263 176.000 -0.280 0.000 0.991 129 Q CA 2.321 57.695 55.803 -0.715 0.000 0.867 129 Q CB -1.342 26.609 28.738 -1.312 0.000 0.911 129 Q HN 0.303 nan 8.270 nan 0.000 0.417 130 P HA -0.084 nan 4.420 nan 0.000 0.221 130 P C 0.190 177.467 177.300 -0.039 0.000 1.145 130 P CA 1.302 64.336 63.100 -0.109 0.000 0.795 130 P CB -0.071 31.564 31.700 -0.109 0.000 0.775 131 D N -1.407 118.986 120.400 -0.012 0.000 2.349 131 D HA 0.111 4.751 4.640 -0.000 0.000 0.214 131 D C 0.439 176.815 176.300 0.127 0.000 1.063 131 D CA 0.208 54.209 54.000 0.001 0.000 0.847 131 D CB 0.217 40.902 40.800 -0.192 0.000 0.933 131 D HN 0.228 nan 8.370 nan 0.000 0.513 132 L N 2.489 123.821 121.223 0.182 0.000 2.276 132 L HA 0.283 4.623 4.340 -0.000 0.000 0.286 132 L C 0.184 177.191 176.870 0.229 0.000 1.061 132 L CA -0.248 54.739 54.840 0.246 0.000 0.807 132 L CB 0.750 42.981 42.059 0.287 0.000 1.177 132 L HN 0.102 nan 8.230 nan 0.000 0.429 133 H N 0.544 119.683 119.070 0.115 0.000 3.037 133 H HA 0.329 4.884 4.556 -0.001 0.000 0.336 133 H C -1.063 174.283 175.328 0.031 0.000 1.323 133 H CA -0.936 55.139 56.048 0.046 0.000 1.159 133 H CB 1.141 30.913 29.762 0.017 0.000 1.882 133 H HN 0.471 nan 8.280 nan 0.000 0.535 134 T N 0.395 114.989 114.554 0.068 0.000 2.882 134 T HA 0.201 4.551 4.350 -0.000 0.000 0.287 134 T C 0.542 175.297 174.700 0.091 0.000 1.014 134 T CA -0.706 61.391 62.100 -0.005 0.000 1.049 134 T CB 1.086 69.945 68.868 -0.015 0.000 1.001 134 T HN 0.499 nan 8.240 nan 0.000 0.525 135 N N 0.425 119.148 118.700 0.039 0.000 2.285 135 N HA 0.116 4.856 4.740 -0.000 0.000 0.262 135 N C 0.900 176.448 175.510 0.064 0.000 1.299 135 N CA -0.666 52.428 53.050 0.072 0.000 0.930 135 N CB 0.328 38.837 38.487 0.037 0.000 1.157 135 N HN 0.910 nan 8.380 nan 0.000 0.532 136 D N -0.307 120.126 120.400 0.055 0.000 2.317 136 D HA -0.036 4.604 4.640 -0.000 0.000 0.211 136 D C 0.222 176.537 176.300 0.024 0.000 0.966 136 D CA 0.927 54.949 54.000 0.037 0.000 0.876 136 D CB 0.270 41.089 40.800 0.032 0.000 0.927 136 D HN 0.421 nan 8.370 nan 0.000 0.519 137 E N -1.356 118.857 120.200 0.022 0.000 2.444 137 E HA 0.222 4.571 4.350 -0.000 0.000 0.191 137 E C 0.399 177.001 176.600 0.003 0.000 1.041 137 E CA -0.006 56.401 56.400 0.012 0.000 0.883 137 E CB 0.138 29.846 29.700 0.012 0.000 1.024 137 E HN 0.218 nan 8.360 nan 0.000 0.470 138 C N -0.945 118.356 119.300 0.003 0.000 4.593 138 C HA -0.150 4.310 4.460 -0.000 0.000 0.263 138 C C 0.752 175.720 174.990 -0.037 0.000 1.378 138 C CA -0.217 58.793 59.018 -0.013 0.000 1.666 138 C CB -2.598 25.134 27.740 -0.014 0.000 1.603 138 C HN 0.194 nan 8.230 nan 0.000 0.704 139 V N 1.258 121.153 119.914 -0.031 0.000 2.614 139 V HA 0.525 4.645 4.120 -0.000 0.000 0.291 139 V C 0.949 176.983 176.094 -0.101 0.000 1.049 139 V CA 0.743 63.011 62.300 -0.053 0.000 1.038 139 V CB 1.421 33.236 31.823 -0.015 0.000 0.980 139 V HN 0.680 nan 8.190 nan 0.000 0.481 140 A N 4.529 127.218 122.820 -0.218 0.000 2.440 140 A HA 0.632 4.952 4.320 -0.000 0.000 0.251 140 A C 0.499 178.000 177.584 -0.139 0.000 1.089 140 A CA 0.352 52.128 52.037 -0.435 0.000 0.779 140 A CB 0.211 18.544 19.000 -1.112 0.000 1.022 140 A HN 1.091 nan 8.150 nan 0.000 0.492 141 T N -0.824 113.750 114.554 0.034 0.000 2.841 141 T HA 0.564 4.913 4.350 -0.000 0.000 0.296 141 T C -1.234 173.719 174.700 0.422 0.000 1.166 141 T CA -0.477 61.819 62.100 0.327 0.000 1.007 141 T CB 1.307 70.167 68.868 -0.014 0.000 1.253 141 T HN 0.978 nan 8.240 nan 0.000 0.511 142 Y N 1.361 121.815 120.300 0.257 0.000 2.363 142 Y HA 0.490 5.040 4.550 -0.001 0.000 0.325 142 Y C 0.385 176.270 175.900 -0.025 0.000 0.984 142 Y CA -1.089 56.996 58.100 -0.026 0.000 1.248 142 Y CB 0.528 38.713 38.460 -0.458 0.000 1.116 142 Y HN 0.985 nan 8.280 nan 0.000 0.470 143 K N 4.737 124.865 120.400 -0.452 0.000 3.071 143 K HA -0.244 4.076 4.320 -0.000 0.000 0.265 143 K C 0.953 177.561 176.600 0.014 0.000 1.060 143 K CA 0.984 57.133 56.287 -0.229 0.000 0.767 143 K CB -1.596 30.631 32.500 -0.456 0.000 1.241 143 K HN 1.353 nan 8.250 nan 0.000 0.486 144 G N -1.353 107.448 108.800 0.002 0.000 2.225 144 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 144 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 144 G C 0.168 175.150 174.900 0.137 0.000 0.988 144 G CA 0.102 45.250 45.100 0.080 0.000 0.625 144 G HN 0.249 nan 8.290 nan 0.000 0.527 145 V N 3.008 123.065 119.914 0.238 0.000 2.385 145 V HA 0.414 4.534 4.120 -0.000 0.000 0.269 145 V C -1.534 174.813 176.094 0.422 0.000 1.043 145 V CA -1.435 61.072 62.300 0.346 0.000 0.906 145 V CB 1.344 33.491 31.823 0.539 0.000 0.995 145 V HN 0.110 nan 8.190 nan 0.000 0.467 146 P HA 0.052 nan 4.420 nan 0.000 0.267 146 P C -0.493 176.900 177.300 0.155 0.000 1.200 146 P CA -0.151 63.090 63.100 0.236 0.000 0.772 146 P CB 0.247 32.014 31.700 0.112 0.000 0.855 147 F N 2.253 122.096 119.950 -0.178 0.000 2.502 147 F HA 0.135 4.662 4.527 -0.001 0.000 0.371 147 F C 1.276 176.871 175.800 -0.342 0.000 1.083 147 F CA 0.490 58.196 58.000 -0.490 0.000 1.174 147 F CB -0.331 38.547 39.000 -0.204 0.000 1.096 147 F HN 0.252 nan 8.300 nan 0.000 0.545 148 E N 1.820 121.852 120.200 -0.280 0.000 2.227 148 E HA 0.579 4.929 4.350 -0.000 0.000 0.268 148 E C -1.234 175.297 176.600 -0.115 0.000 0.907 148 E CA -0.998 55.324 56.400 -0.130 0.000 0.786 148 E CB 2.733 32.372 29.700 -0.102 0.000 1.191 148 E HN 0.188 nan 8.360 nan 0.000 0.411 149 V N 3.280 123.161 119.914 -0.054 0.000 2.284 149 V HA 0.145 4.265 4.120 -0.000 0.000 0.274 149 V C -0.212 175.865 176.094 -0.028 0.000 1.023 149 V CA -0.822 61.455 62.300 -0.038 0.000 0.808 149 V CB 0.708 32.520 31.823 -0.018 0.000 1.035 149 V HN 0.574 nan 8.190 nan 0.000 0.445 150 K N 3.171 123.553 120.400 -0.029 0.000 2.504 150 K HA 0.209 4.528 4.320 -0.000 0.000 0.278 150 K C 1.357 177.950 176.600 -0.011 0.000 1.025 150 K CA 1.173 57.450 56.287 -0.017 0.000 1.093 150 K CB 0.165 32.657 32.500 -0.013 0.000 0.873 150 K HN 1.083 nan 8.250 nan 0.000 0.483 151 G N 2.781 111.576 108.800 -0.008 0.000 2.199 151 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 151 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 151 G C 0.672 175.568 174.900 -0.005 0.000 0.982 151 G CA 0.623 45.720 45.100 -0.005 0.000 0.632 151 G HN 0.651 nan 8.290 nan 0.000 0.529 152 K N -0.839 119.557 120.400 -0.007 0.000 2.424 152 K HA 0.527 4.847 4.320 -0.000 0.000 0.200 152 K C 1.158 177.755 176.600 -0.005 0.000 1.279 152 K CA 0.585 56.869 56.287 -0.006 0.000 0.918 152 K CB 1.455 33.952 32.500 -0.006 0.000 1.287 152 K HN 1.256 nan 8.250 nan 0.000 0.502 153 G N 1.050 109.845 108.800 -0.007 0.000 2.339 153 G HA2 0.119 4.079 3.960 -0.000 0.000 0.275 153 G HA3 0.119 4.079 3.960 -0.000 0.000 0.275 153 G C -1.541 173.355 174.900 -0.007 0.000 1.323 153 G CA -0.441 44.656 45.100 -0.005 0.000 0.927 153 G HN 0.119 nan 8.290 nan 0.000 0.486 154 V N -2.527 117.385 119.914 -0.003 0.000 2.994 154 V HA 0.834 4.954 4.120 -0.000 0.000 0.318 154 V C 0.465 176.556 176.094 -0.005 0.000 1.085 154 V CA -0.926 61.375 62.300 0.001 0.000 0.998 154 V CB 1.196 33.023 31.823 0.006 0.000 1.063 154 V HN 1.282 nan 8.190 nan 0.000 0.447 155 C N 3.633 122.928 119.300 -0.007 0.000 2.366 155 C HA 0.979 5.439 4.460 -0.000 0.000 0.345 155 C C 0.205 175.128 174.990 -0.112 0.000 1.209 155 C CA -0.514 58.474 59.018 -0.050 0.000 2.050 155 C CB 0.630 28.344 27.740 -0.044 0.000 2.359 155 C HN 1.193 nan 8.230 nan 0.000 0.527 156 R N 1.310 121.750 120.500 -0.100 0.000 2.752 156 R HA 0.819 5.159 4.340 -0.000 0.000 0.271 156 R C -1.155 175.096 176.300 -0.083 0.000 1.026 156 R CA -0.414 55.625 56.100 -0.101 0.000 0.901 156 R CB 0.961 31.226 30.300 -0.058 0.000 1.243 156 R HN 0.690 nan 8.270 nan 0.000 0.463 157 A N 0.539 123.316 122.820 -0.071 0.000 2.242 157 A HA 0.416 4.736 4.320 -0.000 0.000 0.304 157 A C 0.272 177.839 177.584 -0.028 0.000 1.100 157 A CA -0.424 51.585 52.037 -0.048 0.000 0.860 157 A CB 0.826 19.800 19.000 -0.042 0.000 1.168 157 A HN 0.723 nan 8.150 nan 0.000 0.503 158 Q N -0.795 118.995 119.800 -0.016 0.000 2.204 158 Q HA 0.118 4.458 4.340 -0.000 0.000 0.198 158 Q C 1.279 177.277 176.000 -0.004 0.000 0.946 158 Q CA 2.156 57.955 55.803 -0.008 0.000 0.859 158 Q CB 0.194 28.931 28.738 -0.001 0.000 0.946 158 Q HN 0.747 nan 8.270 nan 0.000 0.474 159 T N -1.040 113.513 114.554 -0.003 0.000 2.992 159 T HA 0.327 4.676 4.350 -0.000 0.000 0.255 159 T C -0.090 174.610 174.700 0.001 0.000 0.938 159 T CA -0.191 61.909 62.100 0.001 0.000 0.895 159 T CB 0.418 69.289 68.868 0.006 0.000 1.221 159 T HN 0.035 nan 8.240 nan 0.000 0.512 160 M N 3.372 122.971 119.600 -0.003 0.000 2.135 160 M HA 0.357 4.837 4.480 -0.000 0.000 0.345 160 M C 0.049 176.350 176.300 0.002 0.000 1.340 160 M CA -0.333 54.967 55.300 -0.001 0.000 1.162 160 M CB 0.559 33.157 32.600 -0.004 0.000 1.570 160 M HN 0.121 nan 8.290 nan 0.000 0.454 161 S N 2.498 118.203 115.700 0.009 0.000 2.608 161 S HA 0.443 4.913 4.470 -0.000 0.000 0.291 161 S C 0.428 175.046 174.600 0.030 0.000 1.146 161 S CA -0.912 57.300 58.200 0.019 0.000 1.043 161 S CB 1.149 64.359 63.200 0.017 0.000 1.037 161 S HN 0.802 nan 8.310 nan 0.000 0.520 162 N N 0.427 119.160 118.700 0.056 0.000 2.716 162 N HA -0.144 4.595 4.740 -0.000 0.000 0.250 162 N C -0.935 174.601 175.510 0.044 0.000 1.033 162 N CA 1.051 54.139 53.050 0.062 0.000 0.727 162 N CB -1.658 36.841 38.487 0.021 0.000 0.950 162 N HN 0.640 nan 8.380 nan 0.000 0.541 163 S N -0.830 114.908 115.700 0.063 0.000 2.532 163 S HA 0.701 5.170 4.470 -0.000 0.000 0.301 163 S C 1.034 175.680 174.600 0.078 0.000 1.083 163 S CA -0.385 57.842 58.200 0.045 0.000 1.025 163 S CB 2.284 65.497 63.200 0.022 0.000 1.056 163 S HN 0.419 nan 8.310 nan 0.000 0.494 164 G N 0.810 109.643 108.800 0.056 0.000 2.636 164 G HA2 0.530 4.490 3.960 -0.000 0.000 0.246 164 G HA3 0.530 4.490 3.960 -0.000 0.000 0.246 164 G C -0.652 174.290 174.900 0.070 0.000 1.216 164 G CA -0.366 44.777 45.100 0.072 0.000 0.854 164 G HN 0.630 nan 8.290 nan 0.000 0.572 165 I N 0.310 120.937 120.570 0.095 0.000 2.509 165 I HA 0.448 4.618 4.170 -0.000 0.000 0.293 165 I C 0.026 176.246 176.117 0.172 0.000 1.020 165 I CA -0.578 60.791 61.300 0.116 0.000 1.088 165 I CB 2.322 40.404 38.000 0.137 0.000 1.267 165 I HN 0.436 nan 8.210 nan 0.000 0.430 166 K N 0.000 120.516 120.400 0.194 0.000 2.780 166 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 166 K CA 0.000 56.462 56.287 0.291 0.000 0.838 166 K CB 0.000 32.615 32.500 0.191 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543