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 3nvz_1_J DATA FIRST_RESID 2 DATA SEQUENCE TADELVFFVN GKKVVEKNAD PETTLLAYLR RKLGLRGTKL GCGEGGCGAC DATA SEQUENCE TVMLSKYDRL QDKIIHFSAN ACLAPICTLH HVAVTTVEGI GSTKTRLHPV DATA SEQUENCE QERIAKSHGS QCGFCTPGIV MSMYTLLRNQ PEPTVEEIED AFQGNLCRCT DATA SEQUENCE GYRPILQGFR TFAK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.697 174.700 -0.005 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 3 A N 3.377 126.195 122.820 -0.003 0.000 2.303 3 A HA 0.770 5.090 4.320 -0.000 0.000 0.317 3 A C 0.124 177.702 177.584 -0.010 0.000 1.149 3 A CA -0.659 51.373 52.037 -0.007 0.000 0.822 3 A CB 0.661 19.662 19.000 -0.000 0.000 1.131 3 A HN 0.764 nan 8.150 nan 0.000 0.493 4 D N 0.936 121.321 120.400 -0.026 0.000 2.354 4 D HA 0.182 4.821 4.640 -0.000 0.000 0.247 4 D C -0.191 176.098 176.300 -0.017 0.000 1.138 4 D CA 0.155 54.135 54.000 -0.034 0.000 0.958 4 D CB 0.781 41.533 40.800 -0.079 0.000 1.144 4 D HN 0.569 nan 8.370 nan 0.000 0.458 5 E N 0.369 120.572 120.200 0.005 0.000 2.338 5 E HA 0.185 4.535 4.350 -0.000 0.000 0.272 5 E C -0.434 176.211 176.600 0.076 0.000 1.029 5 E CA -0.512 55.916 56.400 0.048 0.000 0.872 5 E CB 1.087 30.831 29.700 0.072 0.000 1.015 5 E HN 0.119 nan 8.360 nan 0.000 0.417 6 L N 4.074 125.373 121.223 0.126 0.000 2.275 6 L HA 0.282 4.622 4.340 -0.000 0.000 0.288 6 L C -1.203 175.859 176.870 0.320 0.000 1.046 6 L CA -0.444 54.556 54.840 0.266 0.000 0.805 6 L CB 1.304 43.488 42.059 0.209 0.000 1.193 6 L HN 0.230 nan 8.230 nan 0.000 0.426 7 V N 7.026 127.216 119.914 0.461 0.000 2.443 7 V HA 0.579 4.699 4.120 -0.000 0.000 0.293 7 V C -0.354 175.869 176.094 0.214 0.000 1.021 7 V CA -0.414 61.982 62.300 0.161 0.000 0.848 7 V CB 0.904 32.804 31.823 0.128 0.000 0.998 7 V HN 0.740 nan 8.190 nan 0.000 0.424 8 F N 2.500 122.417 119.950 -0.055 0.000 2.824 8 F HA 0.906 5.433 4.527 -0.000 0.000 0.330 8 F C -1.696 174.060 175.800 -0.073 0.000 1.175 8 F CA -1.479 56.546 58.000 0.041 0.000 0.974 8 F CB 1.538 40.557 39.000 0.033 0.000 1.430 8 F HN 0.220 nan 8.300 nan 0.000 0.507 9 F N 0.933 120.959 119.950 0.127 0.000 2.540 9 F HA 0.699 5.226 4.527 -0.000 0.000 0.317 9 F C -0.774 175.089 175.800 0.105 0.000 1.104 9 F CA -1.169 56.839 58.000 0.014 0.000 0.913 9 F CB 2.337 41.348 39.000 0.018 0.000 1.170 9 F HN 0.336 nan 8.300 nan 0.000 0.450 10 V N 3.639 123.649 119.914 0.159 0.000 2.407 10 V HA 0.295 4.415 4.120 -0.000 0.000 0.291 10 V C -0.414 175.747 176.094 0.111 0.000 1.018 10 V CA -1.262 61.131 62.300 0.155 0.000 0.842 10 V CB 1.353 33.262 31.823 0.143 0.000 0.996 10 V HN 0.825 nan 8.190 nan 0.000 0.426 11 N N 4.059 122.817 118.700 0.097 0.000 2.716 11 N HA -0.223 4.517 4.740 -0.000 0.000 0.250 11 N C 1.195 176.756 175.510 0.084 0.000 1.033 11 N CA 1.563 54.648 53.050 0.059 0.000 0.727 11 N CB -1.053 37.449 38.487 0.025 0.000 0.950 11 N HN 1.561 nan 8.380 nan 0.000 0.541 12 G N -1.328 107.560 108.800 0.146 0.000 2.179 12 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.260 12 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.260 12 G C 0.004 175.070 174.900 0.276 0.000 0.977 12 G CA 0.842 46.051 45.100 0.182 0.000 0.641 12 G HN 0.699 nan 8.290 nan 0.000 0.533 13 K N 0.615 121.137 120.400 0.202 0.000 2.182 13 K HA 0.555 4.875 4.320 -0.000 0.000 0.262 13 K C 0.338 176.825 176.600 -0.188 0.000 0.957 13 K CA -0.902 55.420 56.287 0.059 0.000 0.842 13 K CB 0.784 33.280 32.500 -0.006 0.000 1.099 13 K HN 0.082 nan 8.250 nan 0.000 0.438 14 K N 3.393 123.532 120.400 -0.436 0.000 2.322 14 K HA 0.152 4.472 4.320 -0.000 0.000 0.283 14 K C -1.136 175.088 176.600 -0.626 0.000 1.042 14 K CA -0.422 55.264 56.287 -1.001 0.000 0.958 14 K CB 0.794 32.794 32.500 -0.833 0.000 0.984 14 K HN 0.339 nan 8.250 nan 0.000 0.473 15 V N 5.224 124.682 119.914 -0.761 0.000 2.384 15 V HA 0.228 4.348 4.120 -0.000 0.000 0.287 15 V C -0.481 175.298 176.094 -0.525 0.000 1.020 15 V CA -0.887 61.025 62.300 -0.648 0.000 0.850 15 V CB 1.619 32.801 31.823 -1.069 0.000 0.987 15 V HN 0.490 nan 8.190 nan 0.000 0.436 16 V N 4.059 123.807 119.914 -0.277 0.000 2.284 16 V HA 0.369 4.489 4.120 -0.000 0.000 0.274 16 V C -0.087 175.983 176.094 -0.041 0.000 1.023 16 V CA -0.588 61.631 62.300 -0.134 0.000 0.808 16 V CB 1.372 33.142 31.823 -0.089 0.000 1.035 16 V HN 0.904 nan 8.190 nan 0.000 0.445 17 E N 3.828 124.035 120.200 0.011 0.000 2.089 17 E HA 0.306 4.656 4.350 -0.000 0.000 0.284 17 E C 0.699 177.349 176.600 0.084 0.000 1.023 17 E CA -0.021 56.439 56.400 0.101 0.000 0.819 17 E CB 1.146 30.945 29.700 0.166 0.000 1.076 17 E HN 0.501 nan 8.360 nan 0.000 0.396 18 K N 3.128 123.569 120.400 0.068 0.000 2.361 18 K HA 0.180 4.500 4.320 -0.000 0.000 0.196 18 K C -0.037 176.592 176.600 0.049 0.000 1.039 18 K CA 0.246 56.562 56.287 0.049 0.000 1.001 18 K CB 0.420 32.940 32.500 0.033 0.000 0.795 18 K HN 0.345 nan 8.250 nan 0.000 0.495 19 N N 0.942 119.682 118.700 0.067 0.000 2.672 19 N HA 0.138 4.878 4.740 -0.000 0.000 0.295 19 N C -1.341 174.217 175.510 0.080 0.000 1.924 19 N CA -0.079 53.007 53.050 0.060 0.000 0.851 19 N CB 1.549 40.066 38.487 0.049 0.000 1.281 19 N HN 0.018 nan 8.380 nan 0.000 0.494 20 A N 0.695 123.564 122.820 0.081 0.000 2.524 20 A HA 0.042 4.362 4.320 -0.000 0.000 0.250 20 A C 0.292 177.913 177.584 0.062 0.000 1.078 20 A CA 0.299 52.389 52.037 0.087 0.000 0.761 20 A CB 0.350 19.388 19.000 0.063 0.000 1.012 20 A HN 0.267 nan 8.150 nan 0.000 0.500 21 D N 3.218 123.662 120.400 0.074 0.000 2.249 21 D HA 0.315 4.955 4.640 -0.000 0.000 0.246 21 D C -1.727 174.595 176.300 0.037 0.000 1.114 21 D CA -1.752 52.279 54.000 0.051 0.000 0.854 21 D CB 1.537 42.372 40.800 0.057 0.000 1.132 21 D HN 0.171 nan 8.370 nan 0.000 0.461 22 P HA -0.075 nan 4.420 nan 0.000 0.221 22 P C 0.491 177.798 177.300 0.012 0.000 1.145 22 P CA 0.932 64.037 63.100 0.008 0.000 0.795 22 P CB 0.331 32.033 31.700 0.003 0.000 0.775 23 E N -1.525 118.688 120.200 0.022 0.000 2.489 23 E HA 0.023 4.373 4.350 -0.000 0.000 0.193 23 E C 0.050 176.671 176.600 0.034 0.000 1.057 23 E CA 0.317 56.731 56.400 0.024 0.000 0.866 23 E CB -0.229 29.486 29.700 0.024 0.000 0.916 23 E HN 0.211 nan 8.360 nan 0.000 0.500 24 T N 2.283 116.865 114.554 0.046 0.000 2.779 24 T HA 0.095 4.445 4.350 -0.000 0.000 0.296 24 T C 0.382 175.114 174.700 0.053 0.000 0.938 24 T CA -0.231 61.913 62.100 0.074 0.000 1.119 24 T CB 0.990 69.938 68.868 0.133 0.000 0.891 24 T HN 0.136 nan 8.240 nan 0.000 0.526 25 T N 1.513 116.102 114.554 0.059 0.000 2.899 25 T HA 0.308 4.658 4.350 -0.000 0.000 0.284 25 T C 1.368 176.104 174.700 0.060 0.000 1.004 25 T CA -0.990 61.134 62.100 0.039 0.000 1.043 25 T CB 0.756 69.648 68.868 0.040 0.000 1.013 25 T HN 0.269 nan 8.240 nan 0.000 0.518 26 L N 1.503 122.735 121.223 0.015 0.000 2.083 26 L HA 0.073 4.413 4.340 -0.000 0.000 0.209 26 L C 2.144 179.072 176.870 0.097 0.000 1.083 26 L CA 1.516 56.370 54.840 0.023 0.000 0.752 26 L CB -1.309 40.720 42.059 -0.049 0.000 0.899 26 L HN 0.767 nan 8.230 nan 0.000 0.433 27 L N 0.077 121.340 121.223 0.067 0.000 2.012 27 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 27 L C 2.535 179.454 176.870 0.082 0.000 1.073 27 L CA 2.189 57.069 54.840 0.066 0.000 0.748 27 L CB -1.217 40.871 42.059 0.047 0.000 0.891 27 L HN 0.300 nan 8.230 nan 0.000 0.431 28 A N -1.619 121.254 122.820 0.089 0.000 1.902 28 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 28 A C 2.315 179.960 177.584 0.102 0.000 1.181 28 A CA 1.927 54.014 52.037 0.083 0.000 0.623 28 A CB -1.232 17.815 19.000 0.079 0.000 0.818 28 A HN 0.609 nan 8.150 nan 0.000 0.443 29 Y N 0.270 120.599 120.300 0.047 0.000 2.145 29 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 29 Y C 2.142 178.088 175.900 0.076 0.000 1.145 29 Y CA 1.986 60.132 58.100 0.076 0.000 1.148 29 Y CB -0.236 38.296 38.460 0.120 0.000 0.981 29 Y HN 0.234 nan 8.280 nan 0.000 0.507 30 L N -0.467 120.906 121.223 0.250 0.000 2.012 30 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 30 L C 2.561 179.463 176.870 0.054 0.000 1.073 30 L CA 1.763 56.697 54.840 0.158 0.000 0.748 30 L CB -0.490 41.642 42.059 0.122 0.000 0.891 30 L HN 0.159 nan 8.230 nan 0.000 0.431 31 R N -0.576 119.947 120.500 0.037 0.000 2.062 31 R HA -0.015 4.325 4.340 -0.000 0.000 0.226 31 R C 2.184 178.473 176.300 -0.017 0.000 1.125 31 R CA 0.973 57.080 56.100 0.011 0.000 0.966 31 R CB -0.058 30.255 30.300 0.022 0.000 0.861 31 R HN 0.302 nan 8.270 nan 0.000 0.433 32 R N -0.401 120.077 120.500 -0.038 0.000 2.335 32 R HA 0.090 4.430 4.340 -0.000 0.000 0.210 32 R C 1.604 177.828 176.300 -0.127 0.000 0.892 32 R CA 0.312 56.376 56.100 -0.060 0.000 1.048 32 R CB 0.485 30.765 30.300 -0.033 0.000 1.067 32 R HN -0.039 nan 8.270 nan 0.000 0.524 33 K N 0.499 120.761 120.400 -0.230 0.000 2.312 33 K HA 0.187 4.507 4.320 -0.000 0.000 0.206 33 K C 1.486 177.932 176.600 -0.255 0.000 1.121 33 K CA 0.366 56.438 56.287 -0.359 0.000 0.923 33 K CB 0.385 32.369 32.500 -0.861 0.000 1.162 33 K HN -0.055 nan 8.250 nan 0.000 0.478 34 L N 0.143 121.246 121.223 -0.198 0.000 2.446 34 L HA 0.261 4.601 4.340 -0.000 0.000 0.219 34 L C 0.806 177.652 176.870 -0.041 0.000 1.116 34 L CA 0.508 55.303 54.840 -0.074 0.000 0.844 34 L CB -0.072 42.002 42.059 0.026 0.000 0.970 34 L HN 0.593 nan 8.230 nan 0.000 0.457 35 G N 1.449 110.223 108.800 -0.043 0.000 2.249 35 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.273 35 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.273 35 G C 0.077 174.972 174.900 -0.010 0.000 1.036 35 G CA -0.063 45.022 45.100 -0.025 0.000 0.824 35 G HN 0.277 nan 8.290 nan 0.000 0.504 36 L N -0.351 120.873 121.223 0.001 0.000 2.314 36 L HA 0.450 4.790 4.340 -0.000 0.000 0.275 36 L C 1.500 178.370 176.870 0.000 0.000 1.068 36 L CA -0.663 54.180 54.840 0.005 0.000 0.894 36 L CB 0.953 43.024 42.059 0.019 0.000 1.275 36 L HN 0.120 nan 8.230 nan 0.000 0.432 37 R N 1.109 121.604 120.500 -0.007 0.000 2.359 37 R HA 0.100 4.440 4.340 -0.000 0.000 0.231 37 R C 1.970 178.249 176.300 -0.035 0.000 0.913 37 R CA 0.246 56.340 56.100 -0.010 0.000 1.075 37 R CB 0.414 30.715 30.300 0.002 0.000 1.087 37 R HN 0.757 nan 8.270 nan 0.000 0.515 38 G N 0.153 108.929 108.800 -0.041 0.000 2.422 38 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 38 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 38 G C 0.500 175.338 174.900 -0.103 0.000 1.146 38 G CA 0.559 45.618 45.100 -0.067 0.000 0.769 38 G HN 0.207 nan 8.290 nan 0.000 0.547 39 T N 2.324 116.832 114.554 -0.076 0.000 2.814 39 T HA 0.428 4.778 4.350 -0.000 0.000 0.297 39 T C -0.077 174.558 174.700 -0.108 0.000 0.956 39 T CA -0.134 61.916 62.100 -0.083 0.000 1.123 39 T CB 1.435 70.282 68.868 -0.034 0.000 0.902 39 T HN -0.009 nan 8.240 nan 0.000 0.528 40 K N 2.140 122.433 120.400 -0.178 0.000 2.208 40 K HA 0.495 4.815 4.320 -0.000 0.000 0.247 40 K C -0.596 175.971 176.600 -0.056 0.000 0.953 40 K CA -1.132 55.015 56.287 -0.233 0.000 0.837 40 K CB 2.131 34.175 32.500 -0.760 0.000 1.131 40 K HN 0.393 nan 8.250 nan 0.000 0.431 41 L N 0.803 122.069 121.223 0.071 0.000 2.265 41 L HA 0.424 4.764 4.340 -0.000 0.000 0.288 41 L C 0.750 177.774 176.870 0.258 0.000 1.058 41 L CA 0.624 55.545 54.840 0.135 0.000 0.809 41 L CB 1.011 43.147 42.059 0.127 0.000 1.179 41 L HN 0.846 nan 8.230 nan 0.000 0.429 42 G N 2.220 111.140 108.800 0.199 0.000 2.945 42 G HA2 0.129 4.089 3.960 -0.000 0.000 0.225 42 G HA3 0.129 4.089 3.960 -0.000 0.000 0.225 42 G C 0.671 175.647 174.900 0.126 0.000 1.046 42 G CA 0.637 45.868 45.100 0.219 0.000 0.842 42 G HN 0.910 nan 8.290 nan 0.000 0.543 43 C N -3.928 115.431 119.300 0.097 0.000 5.058 43 C HA 0.505 4.965 4.460 -0.000 0.000 0.489 43 C C 1.994 177.018 174.990 0.058 0.000 1.154 43 C CA 0.726 59.786 59.018 0.070 0.000 2.465 43 C CB 0.084 27.864 27.740 0.067 0.000 3.200 43 C HN 1.529 nan 8.230 nan 0.000 0.444 44 G N 2.709 111.545 108.800 0.059 0.000 2.166 44 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 44 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 44 G C 0.227 175.152 174.900 0.041 0.000 0.986 44 G CA 1.338 46.467 45.100 0.048 0.000 0.683 44 G HN 1.245 nan 8.290 nan 0.000 0.527 45 E N -1.918 118.308 120.200 0.043 0.000 2.810 45 E HA 0.454 4.804 4.350 -0.000 0.000 0.214 45 E C 1.412 178.035 176.600 0.038 0.000 0.980 45 E CA 0.246 56.668 56.400 0.037 0.000 1.159 45 E CB 0.318 30.039 29.700 0.034 0.000 1.047 45 E HN 1.488 nan 8.360 nan 0.000 0.484 46 G N 0.527 109.354 108.800 0.044 0.000 2.176 46 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.253 46 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.253 46 G C 0.911 175.842 174.900 0.051 0.000 0.979 46 G CA 0.050 45.178 45.100 0.045 0.000 0.641 46 G HN 0.565 nan 8.290 nan 0.000 0.530 47 G N -0.568 108.265 108.800 0.054 0.000 2.796 47 G HA2 0.249 4.209 3.960 -0.000 0.000 0.210 47 G HA3 0.249 4.209 3.960 -0.000 0.000 0.210 47 G C 1.749 176.693 174.900 0.073 0.000 1.146 47 G CA 1.969 47.103 45.100 0.058 0.000 0.779 47 G HN 1.518 nan 8.290 nan 0.000 0.535 48 C N -2.292 117.056 119.300 0.080 0.000 3.097 48 C HA 0.566 5.026 4.460 -0.000 0.000 0.335 48 C C 2.267 177.319 174.990 0.103 0.000 1.283 48 C CA 0.712 59.789 59.018 0.098 0.000 1.778 48 C CB -0.000 27.801 27.740 0.103 0.000 2.365 48 C HN 1.078 nan 8.230 nan 0.000 0.627 49 G N 1.085 109.938 108.800 0.089 0.000 2.189 49 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.267 49 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.267 49 G C 1.298 176.240 174.900 0.070 0.000 0.975 49 G CA 0.918 46.071 45.100 0.088 0.000 0.644 49 G HN 1.532 nan 8.290 nan 0.000 0.537 50 A N -0.207 122.649 122.820 0.060 0.000 2.076 50 A HA 0.039 4.359 4.320 -0.000 0.000 0.220 50 A C 2.532 180.096 177.584 -0.033 0.000 1.160 50 A CA 2.479 54.519 52.037 0.006 0.000 0.653 50 A CB -0.886 18.131 19.000 0.027 0.000 0.801 50 A HN 1.859 nan 8.150 nan 0.000 0.455 51 C N -2.227 117.075 119.300 0.004 0.000 2.780 51 C HA 0.365 4.825 4.460 -0.000 0.000 0.287 51 C C 0.833 175.827 174.990 0.007 0.000 1.288 51 C CA -0.398 58.618 59.018 -0.002 0.000 1.713 51 C CB -2.033 25.719 27.740 0.020 0.000 1.955 51 C HN 0.322 nan 8.230 nan 0.000 0.613 52 T N 3.023 117.588 114.554 0.018 0.000 2.871 52 T HA 0.387 4.737 4.350 -0.000 0.000 0.296 52 T C 0.379 175.082 174.700 0.005 0.000 0.998 52 T CA 0.861 62.978 62.100 0.028 0.000 1.162 52 T CB 0.509 69.410 68.868 0.055 0.000 0.947 52 T HN 0.852 nan 8.240 nan 0.000 0.536 53 V N 1.479 121.392 119.914 -0.003 0.000 3.155 53 V HA 0.741 4.861 4.120 -0.000 0.000 0.313 53 V C -0.443 175.626 176.094 -0.042 0.000 1.162 53 V CA -1.493 60.792 62.300 -0.025 0.000 1.048 53 V CB 2.290 34.098 31.823 -0.026 0.000 1.092 53 V HN 0.840 nan 8.190 nan 0.000 0.447 54 M N 2.086 121.653 119.600 -0.055 0.000 2.300 54 M HA 0.624 5.104 4.480 -0.000 0.000 0.348 54 M C -1.643 174.551 176.300 -0.177 0.000 1.151 54 M CA -0.651 54.593 55.300 -0.094 0.000 1.046 54 M CB 1.362 33.962 32.600 -0.001 0.000 1.647 54 M HN 0.717 nan 8.290 nan 0.000 0.451 55 L N 3.188 124.160 121.223 -0.417 0.000 2.329 55 L HA 0.580 4.920 4.340 -0.000 0.000 0.279 55 L C -0.608 175.956 176.870 -0.510 0.000 1.014 55 L CA -0.607 53.920 54.840 -0.522 0.000 0.814 55 L CB 2.134 43.706 42.059 -0.812 0.000 1.257 55 L HN 0.695 nan 8.230 nan 0.000 0.424 56 S N 2.322 117.904 115.700 -0.195 0.000 2.521 56 S HA 0.686 5.156 4.470 -0.000 0.000 0.295 56 S C -0.966 173.622 174.600 -0.021 0.000 1.098 56 S CA -0.909 57.242 58.200 -0.082 0.000 0.999 56 S CB 2.148 65.401 63.200 0.089 0.000 1.034 56 S HN 0.642 nan 8.310 nan 0.000 0.483 57 K N 0.733 121.130 120.400 -0.005 0.000 2.536 57 K HA 0.485 4.805 4.320 -0.000 0.000 0.269 57 K C -1.830 174.794 176.600 0.040 0.000 0.965 57 K CA -0.943 55.409 56.287 0.108 0.000 0.860 57 K CB 0.973 33.583 32.500 0.183 0.000 1.423 57 K HN 0.504 nan 8.250 nan 0.000 0.438 58 Y N 1.121 121.412 120.300 -0.015 0.000 2.393 58 Y HA 0.084 4.634 4.550 -0.000 0.000 0.338 58 Y C 0.158 176.055 175.900 -0.005 0.000 1.029 58 Y CA -0.210 57.875 58.100 -0.025 0.000 1.239 58 Y CB 0.971 39.418 38.460 -0.023 0.000 1.170 58 Y HN 0.594 nan 8.280 nan 0.000 0.515 59 D N 3.245 123.689 120.400 0.075 0.000 2.264 59 D HA 0.175 4.815 4.640 -0.000 0.000 0.250 59 D C 0.647 176.982 176.300 0.059 0.000 1.113 59 D CA -0.161 53.869 54.000 0.049 0.000 0.871 59 D CB 1.016 41.814 40.800 -0.003 0.000 1.167 59 D HN 0.583 nan 8.370 nan 0.000 0.447 60 R N 2.592 123.124 120.500 0.053 0.000 2.062 60 R HA -0.031 4.309 4.340 -0.000 0.000 0.226 60 R C 1.857 178.170 176.300 0.022 0.000 1.125 60 R CA 0.333 56.459 56.100 0.044 0.000 0.966 60 R CB -0.213 30.109 30.300 0.038 0.000 0.861 60 R HN 0.343 nan 8.270 nan 0.000 0.433 61 L N 1.213 122.442 121.223 0.011 0.000 2.083 61 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 61 L C 1.981 178.848 176.870 -0.005 0.000 1.083 61 L CA 1.773 56.613 54.840 -0.000 0.000 0.752 61 L CB -0.154 41.901 42.059 -0.008 0.000 0.899 61 L HN 0.135 nan 8.230 nan 0.000 0.433 62 Q N -1.045 118.750 119.800 -0.009 0.000 2.392 62 Q HA -0.033 4.307 4.340 -0.000 0.000 0.203 62 Q C 0.124 176.116 176.000 -0.013 0.000 0.917 62 Q CA 0.526 56.319 55.803 -0.017 0.000 0.939 62 Q CB 0.001 28.721 28.738 -0.030 0.000 1.063 62 Q HN 0.489 nan 8.270 nan 0.000 0.516 63 D N 1.004 121.405 120.400 0.002 0.000 2.697 63 D HA -0.188 4.452 4.640 -0.000 0.000 0.235 63 D C -0.934 175.363 176.300 -0.005 0.000 1.167 63 D CA 1.022 55.030 54.000 0.014 0.000 0.656 63 D CB -0.788 40.019 40.800 0.012 0.000 1.025 63 D HN 0.131 nan 8.370 nan 0.000 0.419 64 K N -0.328 120.054 120.400 -0.030 0.000 2.607 64 K HA 0.464 4.784 4.320 -0.000 0.000 0.287 64 K C -0.352 176.119 176.600 -0.215 0.000 0.996 64 K CA -0.943 55.282 56.287 -0.103 0.000 0.876 64 K CB 1.096 33.537 32.500 -0.097 0.000 1.496 64 K HN 0.008 nan 8.250 nan 0.000 0.415 65 I N 3.758 124.089 120.570 -0.399 0.000 2.533 65 I HA 0.170 4.340 4.170 -0.000 0.000 0.284 65 I C 0.295 176.119 176.117 -0.488 0.000 1.109 65 I CA -0.111 60.836 61.300 -0.588 0.000 1.412 65 I CB 0.100 37.656 38.000 -0.740 0.000 1.396 65 I HN 0.391 nan 8.210 nan 0.000 0.543 66 I N 3.445 123.761 120.570 -0.422 0.000 2.648 66 I HA 0.566 4.736 4.170 -0.000 0.000 0.304 66 I C -0.806 175.063 176.117 -0.413 0.000 1.009 66 I CA -0.662 60.447 61.300 -0.318 0.000 1.114 66 I CB 1.911 39.882 38.000 -0.048 0.000 1.293 66 I HN 0.429 nan 8.210 nan 0.000 0.449 67 H N 5.155 124.266 119.070 0.069 0.000 2.589 67 H HA 0.611 5.167 4.556 -0.000 0.000 0.351 67 H C -1.318 174.080 175.328 0.116 0.000 1.074 67 H CA -0.422 55.620 56.048 -0.009 0.000 1.203 67 H CB 1.930 31.641 29.762 -0.085 0.000 1.558 67 H HN 0.733 nan 8.280 nan 0.000 0.522 68 F N -0.435 119.554 119.950 0.064 0.000 2.645 68 F HA 0.556 5.083 4.527 -0.000 0.000 0.310 68 F C -0.353 175.460 175.800 0.021 0.000 1.102 68 F CA -1.245 56.765 58.000 0.018 0.000 0.952 68 F CB 1.181 40.178 39.000 -0.006 0.000 1.326 68 F HN 0.360 nan 8.300 nan 0.000 0.456 69 S N 1.287 117.081 115.700 0.156 0.000 2.616 69 S HA 0.938 5.408 4.470 -0.000 0.000 0.277 69 S C -0.560 174.127 174.600 0.145 0.000 1.234 69 S CA 0.004 58.244 58.200 0.067 0.000 1.028 69 S CB 1.424 64.656 63.200 0.053 0.000 0.988 69 S HN 1.693 nan 8.310 nan 0.000 0.522 70 A N 1.688 124.550 122.820 0.071 0.000 2.594 70 A HA 0.642 4.962 4.320 -0.000 0.000 0.295 70 A C -1.149 176.468 177.584 0.055 0.000 1.071 70 A CA -1.053 51.043 52.037 0.097 0.000 0.685 70 A CB 1.004 20.068 19.000 0.107 0.000 1.285 70 A HN 0.769 nan 8.150 nan 0.000 0.405 71 N N 1.523 120.258 118.700 0.059 0.000 2.401 71 N HA 0.334 5.074 4.740 -0.000 0.000 0.255 71 N C 1.148 176.677 175.510 0.033 0.000 1.110 71 N CA 0.594 53.671 53.050 0.045 0.000 0.949 71 N CB 1.627 40.143 38.487 0.048 0.000 1.110 71 N HN 0.768 nan 8.380 nan 0.000 0.490 72 A N 1.757 124.591 122.820 0.024 0.000 2.070 72 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 72 A C 2.240 179.839 177.584 0.025 0.000 1.159 72 A CA 1.200 53.247 52.037 0.018 0.000 0.656 72 A CB -0.608 18.403 19.000 0.018 0.000 0.800 72 A HN 0.869 nan 8.150 nan 0.000 0.453 73 C N -2.237 117.082 119.300 0.032 0.000 2.437 73 C HA 0.265 4.725 4.460 -0.000 0.000 0.283 73 C C 1.935 176.944 174.990 0.031 0.000 1.424 73 C CA 0.773 59.812 59.018 0.036 0.000 1.782 73 C CB -1.393 26.372 27.740 0.042 0.000 1.833 73 C HN 0.451 nan 8.230 nan 0.000 0.532 74 L N 0.450 121.689 121.223 0.028 0.000 2.817 74 L HA 0.369 4.709 4.340 -0.000 0.000 0.248 74 L C 1.509 178.388 176.870 0.015 0.000 1.133 74 L CA 0.210 55.064 54.840 0.024 0.000 0.935 74 L CB -0.160 41.916 42.059 0.027 0.000 1.266 74 L HN 0.209 nan 8.230 nan 0.000 0.535 75 A N 1.755 124.581 122.820 0.010 0.000 2.395 75 A HA 0.432 4.752 4.320 -0.000 0.000 0.286 75 A C -2.350 175.215 177.584 -0.032 0.000 1.193 75 A CA -1.081 50.952 52.037 -0.008 0.000 0.852 75 A CB -0.540 18.450 19.000 -0.017 0.000 1.118 75 A HN -0.091 nan 8.150 nan 0.000 0.524 76 P HA 0.077 nan 4.420 nan 0.000 0.271 76 P C 1.189 178.423 177.300 -0.110 0.000 1.220 76 P CA -0.231 62.840 63.100 -0.047 0.000 0.768 76 P CB 0.458 32.139 31.700 -0.032 0.000 0.848 77 I N 0.160 120.640 120.570 -0.149 0.000 2.423 77 I HA -0.240 3.930 4.170 -0.000 0.000 0.254 77 I C 1.189 177.152 176.117 -0.257 0.000 1.151 77 I CA 1.508 62.615 61.300 -0.321 0.000 1.421 77 I CB -1.016 36.752 38.000 -0.385 0.000 1.079 77 I HN 0.171 nan 8.210 nan 0.000 0.431 78 C N 1.966 121.192 119.300 -0.124 0.000 2.449 78 C HA -0.051 4.409 4.460 -0.000 0.000 0.283 78 C C 2.823 177.782 174.990 -0.052 0.000 1.453 78 C CA 1.428 60.404 59.018 -0.069 0.000 1.779 78 C CB -1.817 25.898 27.740 -0.041 0.000 1.779 78 C HN 0.722 nan 8.230 nan 0.000 0.546 79 T N -2.276 112.239 114.554 -0.065 0.000 3.129 79 T HA 0.170 4.520 4.350 -0.000 0.000 0.251 79 T C 1.021 175.711 174.700 -0.017 0.000 1.117 79 T CA 0.655 62.738 62.100 -0.028 0.000 1.034 79 T CB -0.259 68.599 68.868 -0.017 0.000 0.968 79 T HN 0.500 nan 8.240 nan 0.000 0.526 80 L N 0.295 121.470 121.223 -0.080 0.000 2.728 80 L HA 0.360 4.700 4.340 -0.000 0.000 0.238 80 L C 0.593 177.495 176.870 0.053 0.000 1.143 80 L CA -0.623 54.154 54.840 -0.104 0.000 0.937 80 L CB -0.533 41.270 42.059 -0.427 0.000 1.225 80 L HN 0.280 nan 8.230 nan 0.000 0.507 81 H N 0.828 119.908 119.070 0.018 0.000 3.157 81 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 81 H C 0.283 175.726 175.328 0.192 0.000 0.961 81 H CA 0.640 56.744 56.048 0.094 0.000 1.428 81 H CB 0.002 29.737 29.762 -0.044 0.000 1.459 81 H HN 0.146 nan 8.280 nan 0.000 0.566 82 H N 0.690 119.654 119.070 -0.176 0.000 2.936 82 H HA -0.163 4.393 4.556 -0.000 0.000 0.276 82 H C -0.696 174.684 175.328 0.086 0.000 1.216 82 H CA 0.737 56.755 56.048 -0.050 0.000 1.132 82 H CB -2.083 27.617 29.762 -0.104 0.000 1.303 82 H HN 0.248 nan 8.280 nan 0.000 0.370 83 V N -0.642 119.422 119.914 0.250 0.000 2.630 83 V HA 0.806 4.926 4.120 -0.000 0.000 0.305 83 V C 0.645 176.879 176.094 0.232 0.000 1.046 83 V CA -0.408 62.004 62.300 0.186 0.000 0.934 83 V CB 2.163 34.053 31.823 0.112 0.000 1.003 83 V HN 0.504 nan 8.190 nan 0.000 0.451 84 A N 3.665 126.577 122.820 0.153 0.000 2.271 84 A HA 0.759 5.079 4.320 -0.000 0.000 0.317 84 A C -0.648 177.001 177.584 0.108 0.000 1.245 84 A CA -0.445 51.694 52.037 0.171 0.000 0.857 84 A CB 0.951 20.004 19.000 0.089 0.000 1.175 84 A HN 0.632 nan 8.150 nan 0.000 0.512 85 V N 2.527 122.536 119.914 0.159 0.000 2.481 85 V HA 0.520 4.640 4.120 -0.000 0.000 0.286 85 V C 0.279 176.413 176.094 0.066 0.000 1.042 85 V CA -0.148 62.204 62.300 0.088 0.000 0.928 85 V CB 1.582 33.486 31.823 0.137 0.000 0.986 85 V HN 0.904 nan 8.190 nan 0.000 0.462 86 T N 3.329 117.889 114.554 0.010 0.000 2.812 86 T HA 0.565 4.915 4.350 -0.000 0.000 0.282 86 T C 0.136 174.800 174.700 -0.060 0.000 0.990 86 T CA -0.491 61.593 62.100 -0.027 0.000 0.960 86 T CB 1.507 70.349 68.868 -0.043 0.000 0.948 86 T HN 0.937 nan 8.240 nan 0.000 0.438 87 T N -0.816 113.697 114.554 -0.068 0.000 2.922 87 T HA 0.460 4.810 4.350 -0.000 0.000 0.281 87 T C 1.526 176.145 174.700 -0.135 0.000 1.005 87 T CA -0.641 61.414 62.100 -0.076 0.000 0.982 87 T CB 1.119 69.968 68.868 -0.033 0.000 1.158 87 T HN 0.191 nan 8.240 nan 0.000 0.566 88 V N 1.415 121.258 119.914 -0.117 0.000 2.392 88 V HA -0.143 3.977 4.120 -0.000 0.000 0.249 88 V C 2.573 178.594 176.094 -0.123 0.000 1.059 88 V CA 2.537 64.756 62.300 -0.135 0.000 1.051 88 V CB -1.037 30.733 31.823 -0.088 0.000 0.658 88 V HN 0.956 nan 8.190 nan 0.000 0.455 89 E N 0.077 120.227 120.200 -0.083 0.000 2.418 89 E HA -0.034 4.316 4.350 -0.000 0.000 0.197 89 E C 2.013 178.571 176.600 -0.070 0.000 1.026 89 E CA 1.131 57.495 56.400 -0.061 0.000 0.862 89 E CB -0.652 29.028 29.700 -0.034 0.000 0.799 89 E HN 0.618 nan 8.360 nan 0.000 0.518 90 G N 2.096 110.834 108.800 -0.103 0.000 2.813 90 G HA2 0.032 3.992 3.960 -0.000 0.000 0.209 90 G HA3 0.032 3.992 3.960 -0.000 0.000 0.209 90 G C 1.604 176.411 174.900 -0.155 0.000 1.150 90 G CA 0.498 45.535 45.100 -0.105 0.000 0.785 90 G HN 0.452 nan 8.290 nan 0.000 0.535 91 I N -3.694 116.740 120.570 -0.227 0.000 4.181 91 I HA 0.590 4.760 4.170 -0.000 0.000 0.331 91 I C 0.645 176.731 176.117 -0.052 0.000 1.312 91 I CA 0.172 61.311 61.300 -0.269 0.000 1.146 91 I CB 0.876 38.436 38.000 -0.732 0.000 1.074 91 I HN 0.066 nan 8.210 nan 0.000 0.402 92 G N 0.898 109.677 108.800 -0.034 0.000 2.328 92 G HA2 0.408 4.368 3.960 -0.000 0.000 0.299 92 G HA3 0.408 4.368 3.960 -0.000 0.000 0.299 92 G C -1.336 173.567 174.900 0.006 0.000 1.435 92 G CA 0.033 45.147 45.100 0.022 0.000 0.865 92 G HN 0.564 nan 8.290 nan 0.000 0.601 93 S N -2.041 113.669 115.700 0.017 0.000 2.587 93 S HA 0.667 5.137 4.470 -0.000 0.000 0.269 93 S C 1.036 175.645 174.600 0.015 0.000 1.154 93 S CA 0.981 59.187 58.200 0.010 0.000 0.824 93 S CB 1.137 64.338 63.200 0.002 0.000 1.118 93 S HN 2.200 nan 8.310 nan 0.000 0.462 94 T N -0.548 114.014 114.554 0.013 0.000 3.072 94 T HA 0.126 4.476 4.350 -0.000 0.000 0.266 94 T C 1.138 175.844 174.700 0.010 0.000 1.127 94 T CA 0.780 62.887 62.100 0.013 0.000 1.107 94 T CB -0.481 68.394 68.868 0.011 0.000 0.910 94 T HN 0.647 nan 8.240 nan 0.000 0.513 95 K N 0.895 121.300 120.400 0.008 0.000 2.365 95 K HA 0.069 4.389 4.320 -0.000 0.000 0.197 95 K C 2.073 178.677 176.600 0.008 0.000 1.042 95 K CA 1.290 57.581 56.287 0.007 0.000 0.987 95 K CB 0.202 32.705 32.500 0.005 0.000 0.779 95 K HN 0.671 nan 8.250 nan 0.000 0.484 96 T N -1.860 112.700 114.554 0.010 0.000 2.995 96 T HA 0.278 4.628 4.350 -0.000 0.000 0.170 96 T C 0.095 174.803 174.700 0.013 0.000 0.844 96 T CA -0.663 61.443 62.100 0.011 0.000 1.137 96 T CB 0.301 69.176 68.868 0.012 0.000 2.193 96 T HN -0.115 nan 8.240 nan 0.000 0.384 97 R N 0.214 120.724 120.500 0.018 0.000 2.604 97 R HA 0.621 4.961 4.340 -0.000 0.000 0.281 97 R C -1.163 175.158 176.300 0.034 0.000 1.020 97 R CA -0.693 55.420 56.100 0.021 0.000 0.899 97 R CB 2.154 32.465 30.300 0.018 0.000 1.205 97 R HN 0.342 nan 8.270 nan 0.000 0.450 98 L N 2.772 124.019 121.223 0.040 0.000 2.461 98 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 98 L C 0.932 177.857 176.870 0.092 0.000 1.197 98 L CA -0.164 54.716 54.840 0.067 0.000 0.836 98 L CB 0.208 42.307 42.059 0.065 0.000 1.105 98 L HN 0.473 nan 8.230 nan 0.000 0.477 99 H N 4.281 123.377 119.070 0.043 0.000 2.790 99 H HA 0.041 4.597 4.556 -0.000 0.000 0.358 99 H C -1.785 173.622 175.328 0.132 0.000 1.103 99 H CA -1.261 54.834 56.048 0.078 0.000 1.426 99 H CB 1.665 31.462 29.762 0.059 0.000 1.424 99 H HN 0.348 nan 8.280 nan 0.000 0.599 100 P HA -0.214 nan 4.420 nan 0.000 0.216 100 P C 1.733 179.330 177.300 0.496 0.000 1.154 100 P CA 1.148 64.349 63.100 0.168 0.000 0.865 100 P CB 0.229 32.025 31.700 0.160 0.000 0.789 101 V N -0.534 119.785 119.914 0.676 0.000 2.332 101 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 101 V C 2.472 178.862 176.094 0.494 0.000 1.055 101 V CA 1.950 64.587 62.300 0.562 0.000 1.038 101 V CB -1.281 30.690 31.823 0.246 0.000 0.651 101 V HN 0.209 nan 8.190 nan 0.000 0.450 102 Q N -0.403 119.606 119.800 0.348 0.000 2.046 102 Q HA -0.235 4.105 4.340 -0.000 0.000 0.200 102 Q C 2.394 178.502 176.000 0.179 0.000 0.975 102 Q CA 1.787 57.723 55.803 0.223 0.000 0.836 102 Q CB -0.230 28.598 28.738 0.150 0.000 0.896 102 Q HN 0.732 nan 8.270 nan 0.000 0.428 103 E N 1.121 121.423 120.200 0.171 0.000 2.051 103 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 103 E C 2.003 178.655 176.600 0.087 0.000 0.991 103 E CA 0.960 57.421 56.400 0.100 0.000 0.799 103 E CB 0.136 29.883 29.700 0.077 0.000 0.748 103 E HN 0.242 nan 8.360 nan 0.000 0.449 104 R N 0.234 120.835 120.500 0.167 0.000 2.075 104 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 104 R C 2.622 178.934 176.300 0.020 0.000 1.126 104 R CA 1.180 57.347 56.100 0.111 0.000 0.963 104 R CB -0.388 30.032 30.300 0.200 0.000 0.858 104 R HN 0.314 nan 8.270 nan 0.000 0.435 105 I N 0.771 121.386 120.570 0.076 0.000 2.286 105 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 105 I C 2.212 178.265 176.117 -0.106 0.000 1.115 105 I CA 1.190 62.409 61.300 -0.135 0.000 1.392 105 I CB -0.066 37.899 38.000 -0.059 0.000 1.065 105 I HN 0.165 nan 8.210 nan 0.000 0.418 106 A N 0.497 123.291 122.820 -0.043 0.000 1.872 106 A HA -0.187 4.133 4.320 -0.000 0.000 0.214 106 A C 2.271 179.759 177.584 -0.160 0.000 1.187 106 A CA 1.427 53.423 52.037 -0.068 0.000 0.614 106 A CB -0.418 18.569 19.000 -0.022 0.000 0.826 106 A HN 0.362 nan 8.150 nan 0.000 0.442 107 K N 0.173 120.476 120.400 -0.161 0.000 2.365 107 K HA 0.041 4.361 4.320 -0.000 0.000 0.199 107 K C 1.345 177.683 176.600 -0.437 0.000 1.045 107 K CA 1.061 57.200 56.287 -0.247 0.000 0.962 107 K CB 0.017 32.437 32.500 -0.135 0.000 0.759 107 K HN 0.358 nan 8.250 nan 0.000 0.469 108 S N 0.043 115.540 115.700 -0.338 0.000 2.605 108 S HA 0.030 4.500 4.470 -0.000 0.000 0.217 108 S C -0.407 174.061 174.600 -0.220 0.000 0.958 108 S CA -0.168 57.867 58.200 -0.274 0.000 0.919 108 S CB -0.090 63.006 63.200 -0.173 0.000 0.780 108 S HN 0.311 nan 8.310 nan 0.000 0.507 109 H N -1.091 117.938 119.070 -0.067 0.000 2.903 109 H HA -0.142 4.414 4.556 -0.000 0.000 0.285 109 H C 1.130 176.405 175.328 -0.089 0.000 1.231 109 H CA 0.657 56.666 56.048 -0.065 0.000 1.135 109 H CB -1.777 27.954 29.762 -0.052 0.000 1.328 109 H HN 0.507 nan 8.280 nan 0.000 0.388 110 G N -0.177 108.573 108.800 -0.083 0.000 3.088 110 G HA2 0.187 4.147 3.960 -0.000 0.000 0.212 110 G HA3 0.187 4.147 3.960 -0.000 0.000 0.212 110 G C 0.434 175.276 174.900 -0.098 0.000 1.173 110 G CA 0.760 45.782 45.100 -0.130 0.000 0.779 110 G HN 0.357 nan 8.290 nan 0.000 0.540 111 S N -0.859 114.810 115.700 -0.051 0.000 2.733 111 S HA 0.479 4.949 4.470 -0.000 0.000 0.294 111 S C 0.313 174.909 174.600 -0.007 0.000 1.149 111 S CA -0.642 57.541 58.200 -0.029 0.000 1.034 111 S CB 1.683 64.873 63.200 -0.017 0.000 1.015 111 S HN 0.315 nan 8.310 nan 0.000 0.486 112 Q N 1.730 121.523 119.800 -0.011 0.000 2.453 112 Q HA 0.087 4.427 4.340 -0.000 0.000 0.192 112 Q C 2.302 178.309 176.000 0.011 0.000 0.965 112 Q CA 0.926 56.727 55.803 -0.003 0.000 0.836 112 Q CB -0.514 28.210 28.738 -0.022 0.000 1.069 112 Q HN 0.970 nan 8.270 nan 0.000 0.594 113 C N -0.348 118.961 119.300 0.015 0.000 2.432 113 C HA 0.276 4.736 4.460 -0.000 0.000 0.280 113 C C 1.744 176.782 174.990 0.080 0.000 1.353 113 C CA 0.518 59.560 59.018 0.039 0.000 1.766 113 C CB -1.114 26.645 27.740 0.031 0.000 1.924 113 C HN 0.891 nan 8.230 nan 0.000 0.509 114 G N -0.774 108.071 108.800 0.075 0.000 2.176 114 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.253 114 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.253 114 G C 0.428 175.394 174.900 0.110 0.000 0.979 114 G CA 0.480 45.625 45.100 0.074 0.000 0.641 114 G HN 0.558 nan 8.290 nan 0.000 0.530 115 F N 1.502 121.449 119.950 -0.005 0.000 2.206 115 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 115 F C 2.855 178.662 175.800 0.012 0.000 1.090 115 F CA 2.291 60.293 58.000 0.004 0.000 1.323 115 F CB -0.249 38.753 39.000 0.002 0.000 1.028 115 F HN 0.591 nan 8.300 nan 0.000 0.492 116 C N -1.605 117.754 119.300 0.099 0.000 2.539 116 C HA 0.078 4.538 4.460 -0.000 0.000 0.268 116 C C 2.427 177.421 174.990 0.007 0.000 1.395 116 C CA 0.655 59.697 59.018 0.040 0.000 1.757 116 C CB -1.669 26.111 27.740 0.068 0.000 1.851 116 C HN 0.385 nan 8.230 nan 0.000 0.545 117 T N 2.858 117.411 114.554 -0.001 0.000 2.684 117 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 117 T C -0.272 174.439 174.700 0.018 0.000 1.036 117 T CA 2.370 64.477 62.100 0.012 0.000 1.148 117 T CB -1.460 67.415 68.868 0.012 0.000 0.863 117 T HN 0.420 nan 8.240 nan 0.000 0.436 118 P HA -0.089 nan 4.420 nan 0.000 0.215 118 P C 1.786 179.083 177.300 -0.004 0.000 1.157 118 P CA 1.364 64.443 63.100 -0.035 0.000 0.874 118 P CB -0.509 31.134 31.700 -0.094 0.000 0.790 119 G N -0.660 108.139 108.800 -0.002 0.000 2.402 119 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 119 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 119 G C 1.539 176.509 174.900 0.117 0.000 1.162 119 G CA 0.495 45.620 45.100 0.041 0.000 0.777 119 G HN 0.228 nan 8.290 nan 0.000 0.539 120 I N 0.309 120.961 120.570 0.137 0.000 2.202 120 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 120 I C 2.792 179.089 176.117 0.300 0.000 1.091 120 I CA 0.426 61.864 61.300 0.230 0.000 1.368 120 I CB -0.318 37.739 38.000 0.094 0.000 1.058 120 I HN 0.012 nan 8.210 nan 0.000 0.410 121 V N 0.709 120.749 119.914 0.210 0.000 2.282 121 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 121 V C 2.556 178.704 176.094 0.090 0.000 1.057 121 V CA 1.790 64.191 62.300 0.168 0.000 1.032 121 V CB -0.502 31.381 31.823 0.100 0.000 0.645 121 V HN 0.388 nan 8.190 nan 0.000 0.447 122 M N -0.714 118.925 119.600 0.064 0.000 2.229 122 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 122 M C 2.388 178.735 176.300 0.079 0.000 1.063 122 M CA 1.470 56.795 55.300 0.042 0.000 1.114 122 M CB -1.481 31.120 32.600 0.002 0.000 1.387 122 M HN 0.343 nan 8.290 nan 0.000 0.420 123 S N 0.538 116.315 115.700 0.128 0.000 2.355 123 S HA -0.132 4.338 4.470 -0.000 0.000 0.222 123 S C 1.867 176.440 174.600 -0.044 0.000 1.031 123 S CA 1.371 59.622 58.200 0.084 0.000 0.993 123 S CB -0.229 63.103 63.200 0.221 0.000 0.859 123 S HN 0.401 nan 8.310 nan 0.000 0.453 124 M N 0.513 120.144 119.600 0.051 0.000 2.099 124 M HA -0.056 4.424 4.480 -0.000 0.000 0.262 124 M C 1.758 177.884 176.300 -0.291 0.000 1.067 124 M CA 1.480 56.644 55.300 -0.227 0.000 1.124 124 M CB -0.792 31.493 32.600 -0.526 0.000 1.353 124 M HN 0.375 nan 8.290 nan 0.000 0.410 125 Y N 0.399 120.512 120.300 -0.311 0.000 2.114 125 Y HA -0.283 4.267 4.550 0.000 0.000 0.282 125 Y C 2.069 177.800 175.900 -0.281 0.000 1.165 125 Y CA 2.607 60.502 58.100 -0.343 0.000 1.148 125 Y CB -0.865 37.387 38.460 -0.347 0.000 0.972 125 Y HN 0.312 nan 8.280 nan 0.000 0.504 126 T N 1.155 115.622 114.554 -0.145 0.000 2.708 126 T HA -0.217 4.133 4.350 -0.000 0.000 0.266 126 T C 1.777 176.335 174.700 -0.236 0.000 1.037 126 T CA 1.444 63.438 62.100 -0.177 0.000 1.146 126 T CB -0.735 68.100 68.868 -0.056 0.000 0.865 126 T HN 0.318 nan 8.240 nan 0.000 0.435 127 L N 1.339 122.416 121.223 -0.243 0.000 1.990 127 L HA -0.044 4.296 4.340 -0.000 0.000 0.213 127 L C 2.170 178.877 176.870 -0.271 0.000 1.072 127 L CA 1.728 56.423 54.840 -0.243 0.000 0.755 127 L CB -0.955 40.934 42.059 -0.284 0.000 0.889 127 L HN 0.268 nan 8.230 nan 0.000 0.432 128 L N -0.967 120.035 121.223 -0.368 0.000 2.191 128 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 128 L C 2.664 179.314 176.870 -0.367 0.000 1.103 128 L CA 1.116 55.730 54.840 -0.376 0.000 0.769 128 L CB -0.523 41.251 42.059 -0.477 0.000 0.908 128 L HN 0.265 nan 8.230 nan 0.000 0.438 129 R N 0.283 120.497 120.500 -0.478 0.000 2.148 129 R HA -0.060 4.280 4.340 -0.000 0.000 0.223 129 R C 1.975 178.145 176.300 -0.216 0.000 1.088 129 R CA 1.059 56.887 56.100 -0.454 0.000 0.985 129 R CB -0.151 29.740 30.300 -0.681 0.000 0.880 129 R HN 0.376 nan 8.270 nan 0.000 0.451 130 N N -0.773 117.834 118.700 -0.155 0.000 2.368 130 N HA -0.061 4.679 4.740 -0.000 0.000 0.176 130 N C -0.291 175.173 175.510 -0.077 0.000 1.021 130 N CA 0.529 53.540 53.050 -0.065 0.000 0.888 130 N CB 0.439 38.897 38.487 -0.047 0.000 0.995 130 N HN 0.051 nan 8.380 nan 0.000 0.437 131 Q N 0.002 119.735 119.800 -0.112 0.000 2.878 131 Q HA 0.308 4.648 4.340 -0.000 0.000 0.232 131 Q C -2.540 173.398 176.000 -0.104 0.000 0.893 131 Q CA -1.389 54.361 55.803 -0.089 0.000 0.742 131 Q CB 1.870 30.563 28.738 -0.075 0.000 1.354 131 Q HN -0.110 nan 8.270 nan 0.000 0.466 132 P HA -0.062 nan 4.420 nan 0.000 0.226 132 P C -0.676 176.606 177.300 -0.029 0.000 1.153 132 P CA 0.974 64.026 63.100 -0.080 0.000 0.777 132 P CB 0.380 32.047 31.700 -0.056 0.000 0.794 133 E N 0.112 120.302 120.200 -0.017 0.000 3.167 133 E HA 0.206 4.556 4.350 -0.000 0.000 0.212 133 E C -2.374 174.231 176.600 0.009 0.000 1.143 133 E CA -1.857 54.552 56.400 0.015 0.000 1.002 133 E CB 0.669 30.380 29.700 0.017 0.000 1.315 133 E HN 0.298 nan 8.360 nan 0.000 0.422 134 P HA 0.041 nan 4.420 nan 0.000 0.276 134 P C 0.137 177.453 177.300 0.026 0.000 1.252 134 P CA -0.303 62.794 63.100 -0.004 0.000 0.802 134 P CB 0.912 32.592 31.700 -0.033 0.000 1.035 135 T N -2.516 112.047 114.554 0.016 0.000 2.849 135 T HA 0.166 4.516 4.350 -0.000 0.000 0.284 135 T C 1.521 176.249 174.700 0.046 0.000 1.004 135 T CA -0.676 61.441 62.100 0.030 0.000 1.021 135 T CB -0.049 68.829 68.868 0.018 0.000 1.013 135 T HN 0.087 nan 8.240 nan 0.000 0.527 136 V N 1.260 121.209 119.914 0.058 0.000 2.380 136 V HA -0.159 3.961 4.120 -0.000 0.000 0.251 136 V C 2.733 178.866 176.094 0.065 0.000 1.063 136 V CA 2.086 64.433 62.300 0.077 0.000 1.055 136 V CB -1.169 30.696 31.823 0.071 0.000 0.657 136 V HN 0.847 nan 8.190 nan 0.000 0.455 137 E N 0.222 120.446 120.200 0.040 0.000 2.077 137 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 137 E C 2.231 178.836 176.600 0.009 0.000 0.989 137 E CA 1.325 57.741 56.400 0.026 0.000 0.800 137 E CB -0.309 29.400 29.700 0.014 0.000 0.746 137 E HN 0.675 nan 8.360 nan 0.000 0.452 138 E N 0.012 120.208 120.200 -0.006 0.000 2.110 138 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 138 E C 2.054 178.610 176.600 -0.073 0.000 0.988 138 E CA 0.840 57.215 56.400 -0.042 0.000 0.804 138 E CB -0.152 29.520 29.700 -0.047 0.000 0.745 138 E HN 0.273 nan 8.360 nan 0.000 0.458 139 I N 0.976 121.537 120.570 -0.015 0.000 2.142 139 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 139 I C 2.637 178.773 176.117 0.031 0.000 1.078 139 I CA 1.305 62.613 61.300 0.013 0.000 1.343 139 I CB -0.235 37.874 38.000 0.182 0.000 1.046 139 I HN 0.127 nan 8.210 nan 0.000 0.405 140 E N 0.854 121.124 120.200 0.117 0.000 2.106 140 E HA -0.262 4.088 4.350 -0.000 0.000 0.192 140 E C 1.625 178.265 176.600 0.067 0.000 0.984 140 E CA 1.364 57.872 56.400 0.180 0.000 0.806 140 E CB 0.076 29.856 29.700 0.133 0.000 0.750 140 E HN 0.351 nan 8.360 nan 0.000 0.458 141 D N -0.035 120.350 120.400 -0.025 0.000 2.218 141 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 141 D C 1.643 177.857 176.300 -0.145 0.000 0.976 141 D CA 1.036 55.001 54.000 -0.059 0.000 0.853 141 D CB -0.186 40.581 40.800 -0.056 0.000 0.939 141 D HN 0.286 nan 8.370 nan 0.000 0.481 142 A N -0.628 121.990 122.820 -0.337 0.000 2.076 142 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 142 A C 1.319 178.567 177.584 -0.559 0.000 1.160 142 A CA 0.842 52.538 52.037 -0.570 0.000 0.653 142 A CB -0.598 17.834 19.000 -0.948 0.000 0.801 142 A HN 0.293 nan 8.150 nan 0.000 0.455 143 F N -1.257 118.715 119.950 0.038 0.000 2.698 143 F HA 0.182 4.709 4.527 -0.000 0.000 0.304 143 F C 1.811 177.623 175.800 0.020 0.000 1.108 143 F CA -0.330 57.700 58.000 0.050 0.000 1.263 143 F CB 0.201 39.253 39.000 0.087 0.000 1.013 143 F HN 0.139 nan 8.300 nan 0.000 0.532 144 Q N 0.571 120.439 119.800 0.113 0.000 2.291 144 Q HA -0.094 4.245 4.340 -0.000 0.000 0.206 144 Q C 2.176 178.223 176.000 0.078 0.000 0.976 144 Q CA 1.287 57.129 55.803 0.066 0.000 0.875 144 Q CB -0.157 28.598 28.738 0.028 0.000 0.927 144 Q HN 0.559 nan 8.270 nan 0.000 0.450 145 G N -0.107 108.755 108.800 0.102 0.000 3.233 145 G HA2 0.044 4.004 3.960 -0.000 0.000 0.234 145 G HA3 0.044 4.004 3.960 -0.000 0.000 0.234 145 G C 0.078 175.059 174.900 0.134 0.000 1.137 145 G CA -0.308 44.852 45.100 0.100 0.000 0.763 145 G HN 0.098 nan 8.290 nan 0.000 0.549 146 N N 0.677 119.487 118.700 0.184 0.000 2.372 146 N HA 0.445 5.185 4.740 -0.000 0.000 0.285 146 N C -1.112 174.528 175.510 0.218 0.000 1.008 146 N CA -0.295 52.876 53.050 0.201 0.000 0.880 146 N CB 2.495 41.138 38.487 0.260 0.000 1.239 146 N HN -0.020 nan 8.380 nan 0.000 0.484 147 L N 1.122 122.467 121.223 0.204 0.000 2.325 147 L HA 0.574 4.914 4.340 -0.000 0.000 0.278 147 L C -0.124 176.867 176.870 0.202 0.000 1.023 147 L CA -0.823 54.170 54.840 0.256 0.000 0.811 147 L CB 1.917 44.084 42.059 0.180 0.000 1.249 147 L HN 0.494 nan 8.230 nan 0.000 0.431 148 C N 2.425 121.813 119.300 0.147 0.000 2.535 148 C HA 0.491 4.951 4.460 -0.000 0.000 0.319 148 C C 0.935 175.801 174.990 -0.208 0.000 1.171 148 C CA -0.606 58.339 59.018 -0.121 0.000 1.394 148 C CB 1.652 29.192 27.740 -0.333 0.000 1.990 148 C HN 0.973 nan 8.230 nan 0.000 0.466 149 R N 2.505 122.943 120.500 -0.103 0.000 2.254 149 R HA 0.256 4.596 4.340 -0.000 0.000 0.195 149 R C 1.349 177.581 176.300 -0.115 0.000 0.957 149 R CA 1.512 57.562 56.100 -0.083 0.000 1.024 149 R CB -0.624 29.661 30.300 -0.026 0.000 0.952 149 R HN 0.879 nan 8.270 nan 0.000 0.484 150 C N -1.725 117.491 119.300 -0.140 0.000 2.535 150 C HA 0.176 4.636 4.460 -0.000 0.000 0.310 150 C C 2.249 177.154 174.990 -0.141 0.000 1.344 150 C CA 0.757 59.709 59.018 -0.111 0.000 1.831 150 C CB 0.022 27.718 27.740 -0.075 0.000 2.284 150 C HN 0.633 nan 8.230 nan 0.000 0.523 151 T N -2.220 112.203 114.554 -0.220 0.000 3.044 151 T HA 0.297 4.647 4.350 -0.000 0.000 0.255 151 T C 1.687 176.277 174.700 -0.184 0.000 1.073 151 T CA 1.365 63.352 62.100 -0.187 0.000 1.125 151 T CB -0.266 68.484 68.868 -0.198 0.000 0.908 151 T HN 0.918 nan 8.240 nan 0.000 0.480 152 G N 0.738 109.361 108.800 -0.295 0.000 2.155 152 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.257 152 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.257 152 G C 0.599 175.510 174.900 0.019 0.000 0.983 152 G CA 0.551 45.571 45.100 -0.134 0.000 0.676 152 G HN 0.668 nan 8.290 nan 0.000 0.528 153 Y N -2.906 117.376 120.300 -0.030 0.000 3.035 153 Y HA -0.385 4.165 4.550 -0.000 0.000 0.474 153 Y C 2.322 178.192 175.900 -0.049 0.000 1.222 153 Y CA 2.331 60.403 58.100 -0.047 0.000 2.575 153 Y CB -1.526 36.921 38.460 -0.022 0.000 0.874 153 Y HN 0.448 nan 8.280 nan 0.000 0.516 154 R N 1.305 121.876 120.500 0.118 0.000 2.133 154 R HA -0.192 4.148 4.340 -0.000 0.000 0.245 154 R C -0.967 175.344 176.300 0.018 0.000 1.137 154 R CA 2.819 58.957 56.100 0.063 0.000 0.947 154 R CB -1.578 28.750 30.300 0.046 0.000 0.865 154 R HN 0.420 nan 8.270 nan 0.000 0.437 155 P HA -0.090 nan 4.420 nan 0.000 0.219 155 P C 1.711 178.939 177.300 -0.120 0.000 1.150 155 P CA 1.191 64.268 63.100 -0.038 0.000 0.814 155 P CB -0.173 31.516 31.700 -0.019 0.000 0.787 156 I N -0.502 119.973 120.570 -0.158 0.000 2.163 156 I HA -0.215 3.954 4.170 -0.000 0.000 0.240 156 I C 2.658 178.599 176.117 -0.292 0.000 1.081 156 I CA 1.252 62.348 61.300 -0.340 0.000 1.353 156 I CB -0.771 37.051 38.000 -0.296 0.000 1.054 156 I HN -0.163 nan 8.210 nan 0.000 0.407 157 L N 0.121 121.311 121.223 -0.055 0.000 2.046 157 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 157 L C 2.716 179.638 176.870 0.086 0.000 1.077 157 L CA 1.447 56.346 54.840 0.099 0.000 0.747 157 L CB -0.622 41.513 42.059 0.126 0.000 0.896 157 L HN 0.366 nan 8.230 nan 0.000 0.432 158 Q N -0.001 119.811 119.800 0.020 0.000 2.050 158 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 158 Q C 2.202 178.205 176.000 0.004 0.000 0.980 158 Q CA 1.728 57.544 55.803 0.022 0.000 0.840 158 Q CB -0.241 28.502 28.738 0.009 0.000 0.898 158 Q HN 0.526 nan 8.270 nan 0.000 0.424 159 G N -0.058 108.694 108.800 -0.080 0.000 2.446 159 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 159 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 159 G C 0.931 175.869 174.900 0.064 0.000 1.168 159 G CA 0.635 45.671 45.100 -0.107 0.000 0.771 159 G HN 0.333 nan 8.290 nan 0.000 0.551 160 F N 0.644 120.684 119.950 0.150 0.000 2.558 160 F HA 0.232 4.759 4.527 -0.000 0.000 0.298 160 F C 2.453 178.408 175.800 0.258 0.000 1.119 160 F CA -0.084 58.105 58.000 0.314 0.000 1.451 160 F CB -0.434 38.807 39.000 0.400 0.000 1.091 160 F HN 0.081 nan 8.300 nan 0.000 0.563 161 R N -0.087 120.598 120.500 0.307 0.000 2.159 161 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 161 R C 2.204 178.581 176.300 0.129 0.000 1.131 161 R CA 1.670 57.888 56.100 0.197 0.000 0.982 161 R CB -0.536 29.837 30.300 0.121 0.000 0.868 161 R HN 0.178 nan 8.270 nan 0.000 0.453 162 T N -0.532 114.049 114.554 0.045 0.000 2.977 162 T HA -0.112 4.238 4.350 -0.000 0.000 0.271 162 T C 1.107 175.731 174.700 -0.127 0.000 1.105 162 T CA 1.095 63.141 62.100 -0.091 0.000 1.116 162 T CB -0.210 68.534 68.868 -0.206 0.000 0.878 162 T HN 0.324 nan 8.240 nan 0.000 0.509 163 F N 1.103 121.118 119.950 0.107 0.000 2.780 163 F HA 0.427 4.954 4.527 -0.000 0.000 0.299 163 F C 1.498 177.324 175.800 0.043 0.000 1.146 163 F CA -0.334 57.707 58.000 0.067 0.000 1.428 163 F CB -0.038 38.997 39.000 0.058 0.000 1.115 163 F HN 0.177 nan 8.300 nan 0.000 0.583 164 A N 0.028 122.968 122.820 0.201 0.000 2.257 164 A HA 0.701 5.021 4.320 -0.000 0.000 0.290 164 A C 0.104 177.738 177.584 0.084 0.000 1.201 164 A CA -0.379 51.737 52.037 0.132 0.000 0.863 164 A CB 0.527 19.599 19.000 0.120 0.000 1.256 164 A HN 0.118 nan 8.150 nan 0.000 0.506 165 K N 0.000 120.437 120.400 0.061 0.000 2.780 165 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 165 K CA 0.000 56.312 56.287 0.042 0.000 0.838 165 K CB 0.000 32.522 32.500 0.036 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543