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 2etn_1_A DATA FIRST_RESID 3 DATA SEQUENCE REVKLTKAGY ERLMKQLEQE RERLQEATKI LQELMESSDD YDDSGLEAAK DATA SEQUENCE QEKARIEARI DSLEDVLSRA VILEEGTGEV IGLGSVVELE DPATGERLSV DATA SEQUENCE QVVSPAEASV LENPMKISDA SPMGKALLGH RVGDVLSLDT PKGKKEFRVV DATA SEQUENCE AIHG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.309 176.300 0.015 0.000 0.893 3 R CA 0.000 56.109 56.100 0.014 0.000 0.921 3 R CB 0.000 30.311 30.300 0.018 0.000 0.687 4 E N 0.502 120.712 120.200 0.016 0.000 2.318 4 E HA 0.442 4.792 4.350 -0.000 0.000 0.265 4 E C -1.158 175.454 176.600 0.020 0.000 1.069 4 E CA -0.622 55.788 56.400 0.015 0.000 0.893 4 E CB 1.908 31.615 29.700 0.012 0.000 1.076 4 E HN 0.192 nan 8.360 nan 0.000 0.414 5 V N 3.495 123.420 119.914 0.018 0.000 2.419 5 V HA 0.234 4.354 4.120 -0.000 0.000 0.287 5 V C -0.977 175.130 176.094 0.020 0.000 1.017 5 V CA -0.519 61.796 62.300 0.024 0.000 0.844 5 V CB 1.447 33.286 31.823 0.027 0.000 1.011 5 V HN 0.543 nan 8.190 nan 0.000 0.429 6 K N 5.060 125.475 120.400 0.024 0.000 2.221 6 K HA 0.761 5.081 4.320 -0.000 0.000 0.258 6 K C -1.057 175.555 176.600 0.021 0.000 0.944 6 K CA -0.330 55.966 56.287 0.014 0.000 0.823 6 K CB 2.019 34.525 32.500 0.010 0.000 1.113 6 K HN 0.426 nan 8.250 nan 0.000 0.431 7 L N 0.536 121.765 121.223 0.010 0.000 2.322 7 L HA 0.555 4.895 4.340 -0.000 0.000 0.252 7 L C -0.068 176.810 176.870 0.014 0.000 1.055 7 L CA -0.671 54.183 54.840 0.024 0.000 0.849 7 L CB 2.449 44.531 42.059 0.038 0.000 1.446 7 L HN 0.726 nan 8.230 nan 0.000 0.416 8 T N -1.539 113.038 114.554 0.038 0.000 2.841 8 T HA 0.374 4.724 4.350 -0.000 0.000 0.276 8 T C 0.779 175.513 174.700 0.057 0.000 1.003 8 T CA -0.562 61.560 62.100 0.036 0.000 0.995 8 T CB 1.546 70.442 68.868 0.047 0.000 1.260 8 T HN 0.588 nan 8.240 nan 0.000 0.581 9 K N 0.763 121.194 120.400 0.053 0.000 1.983 9 K HA 0.017 4.337 4.320 -0.000 0.000 0.225 9 K C 2.358 179.022 176.600 0.107 0.000 1.030 9 K CA 1.202 57.535 56.287 0.076 0.000 1.027 9 K CB -1.295 31.236 32.500 0.053 0.000 0.757 9 K HN 0.645 nan 8.250 nan 0.000 0.444 10 A N 1.706 124.573 122.820 0.078 0.000 2.001 10 A HA -0.248 4.072 4.320 -0.000 0.000 0.224 10 A C 2.475 180.107 177.584 0.080 0.000 1.203 10 A CA 2.609 54.687 52.037 0.070 0.000 0.667 10 A CB -1.808 17.225 19.000 0.056 0.000 0.823 10 A HN 0.650 nan 8.150 nan 0.000 0.473 11 G N -1.522 107.333 108.800 0.093 0.000 2.587 11 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.217 11 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.217 11 G C 1.463 176.449 174.900 0.143 0.000 1.240 11 G CA 1.430 46.588 45.100 0.097 0.000 0.794 11 G HN 0.526 nan 8.290 nan 0.000 0.580 12 Y N 2.247 122.552 120.300 0.008 0.000 1.993 12 Y HA -0.238 4.312 4.550 -0.000 0.000 0.267 12 Y C 3.022 178.923 175.900 0.002 0.000 1.155 12 Y CA 2.314 60.417 58.100 0.004 0.000 1.105 12 Y CB -0.887 37.576 38.460 0.005 0.000 0.960 12 Y HN 0.532 nan 8.280 nan 0.000 0.486 13 E N -0.379 119.871 120.200 0.082 0.000 2.049 13 E HA -0.294 4.055 4.350 -0.000 0.000 0.198 13 E C 2.399 178.957 176.600 -0.069 0.000 1.007 13 E CA 1.436 57.798 56.400 -0.063 0.000 0.809 13 E CB -0.489 29.218 29.700 0.012 0.000 0.749 13 E HN 0.357 nan 8.360 nan 0.000 0.450 14 R N 0.502 120.994 120.500 -0.014 0.000 2.152 14 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 14 R C 2.180 178.460 176.300 -0.033 0.000 1.117 14 R CA 0.680 56.769 56.100 -0.019 0.000 0.981 14 R CB -0.081 30.220 30.300 0.001 0.000 0.870 14 R HN 0.137 nan 8.270 nan 0.000 0.451 15 L N 0.235 121.439 121.223 -0.032 0.000 2.023 15 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 15 L C 2.372 179.184 176.870 -0.097 0.000 1.073 15 L CA 1.598 56.410 54.840 -0.046 0.000 0.745 15 L CB -0.441 41.614 42.059 -0.007 0.000 0.900 15 L HN 0.143 nan 8.230 nan 0.000 0.435 16 M N -0.840 118.653 119.600 -0.178 0.000 2.065 16 M HA -0.258 4.222 4.480 -0.000 0.000 0.259 16 M C 2.018 178.240 176.300 -0.131 0.000 1.071 16 M CA 1.623 56.794 55.300 -0.215 0.000 1.109 16 M CB -0.422 31.959 32.600 -0.367 0.000 1.313 16 M HN 0.113 nan 8.290 nan 0.000 0.408 17 K N 0.025 120.360 120.400 -0.107 0.000 2.397 17 K HA -0.281 4.039 4.320 -0.000 0.000 0.202 17 K C 1.682 178.246 176.600 -0.060 0.000 1.043 17 K CA 1.535 57.780 56.287 -0.070 0.000 0.934 17 K CB -0.422 32.048 32.500 -0.050 0.000 0.743 17 K HN 0.620 nan 8.250 nan 0.000 0.485 18 Q N -0.357 119.404 119.800 -0.065 0.000 2.394 18 Q HA 0.037 4.377 4.340 -0.000 0.000 0.218 18 Q C 1.936 177.904 176.000 -0.054 0.000 0.907 18 Q CA -0.157 55.613 55.803 -0.055 0.000 0.919 18 Q CB 0.180 28.884 28.738 -0.056 0.000 1.051 18 Q HN 0.072 nan 8.270 nan 0.000 0.538 19 L N 1.913 123.098 121.223 -0.063 0.000 2.012 19 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 19 L C 1.746 178.586 176.870 -0.049 0.000 1.073 19 L CA 1.959 56.765 54.840 -0.056 0.000 0.748 19 L CB -0.472 41.547 42.059 -0.067 0.000 0.891 19 L HN 0.227 nan 8.230 nan 0.000 0.431 20 E N -1.327 118.839 120.200 -0.056 0.000 2.204 20 E HA -0.284 4.066 4.350 -0.000 0.000 0.195 20 E C 2.036 178.614 176.600 -0.038 0.000 0.990 20 E CA 1.101 57.473 56.400 -0.047 0.000 0.821 20 E CB -0.059 29.610 29.700 -0.051 0.000 0.750 20 E HN 0.595 nan 8.360 nan 0.000 0.477 21 Q N 0.720 120.496 119.800 -0.040 0.000 2.096 21 Q HA -0.121 4.219 4.340 -0.000 0.000 0.197 21 Q C 1.937 177.919 176.000 -0.030 0.000 0.964 21 Q CA 1.002 56.785 55.803 -0.033 0.000 0.838 21 Q CB 0.344 29.061 28.738 -0.035 0.000 0.906 21 Q HN 0.054 nan 8.270 nan 0.000 0.444 22 E N -0.097 120.083 120.200 -0.033 0.000 2.170 22 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 22 E C 1.952 178.537 176.600 -0.025 0.000 0.981 22 E CA 0.430 56.812 56.400 -0.030 0.000 0.830 22 E CB 0.018 29.698 29.700 -0.033 0.000 0.775 22 E HN 0.284 nan 8.360 nan 0.000 0.470 23 R N 0.914 121.399 120.500 -0.026 0.000 2.082 23 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 23 R C 2.142 178.431 176.300 -0.019 0.000 1.136 23 R CA 1.548 57.635 56.100 -0.022 0.000 0.935 23 R CB -0.199 30.087 30.300 -0.024 0.000 0.842 23 R HN -0.029 nan 8.270 nan 0.000 0.430 24 E N -0.161 120.027 120.200 -0.020 0.000 2.339 24 E HA -0.209 4.141 4.350 -0.000 0.000 0.201 24 E C 1.691 178.282 176.600 -0.015 0.000 1.015 24 E CA 1.277 57.667 56.400 -0.017 0.000 0.841 24 E CB 0.056 29.745 29.700 -0.017 0.000 0.754 24 E HN 0.159 nan 8.360 nan 0.000 0.508 25 R N -1.115 119.376 120.500 -0.016 0.000 2.062 25 R HA 0.101 4.441 4.340 -0.000 0.000 0.218 25 R C 2.354 178.646 176.300 -0.013 0.000 1.161 25 R CA 0.730 56.821 56.100 -0.015 0.000 0.994 25 R CB -0.350 29.940 30.300 -0.017 0.000 0.888 25 R HN 0.239 nan 8.270 nan 0.000 0.442 26 L N 1.414 122.628 121.223 -0.014 0.000 2.010 26 L HA -0.315 4.025 4.340 -0.000 0.000 0.219 26 L C 2.196 179.060 176.870 -0.010 0.000 1.077 26 L CA 1.928 56.760 54.840 -0.012 0.000 0.773 26 L CB -0.419 41.633 42.059 -0.013 0.000 0.892 26 L HN 0.277 nan 8.230 nan 0.000 0.436 27 Q N -0.553 119.241 119.800 -0.011 0.000 2.030 27 Q HA -0.300 4.040 4.340 -0.000 0.000 0.204 27 Q C 2.253 178.248 176.000 -0.008 0.000 0.986 27 Q CA 2.140 57.938 55.803 -0.009 0.000 0.843 27 Q CB -0.199 28.534 28.738 -0.010 0.000 0.904 27 Q HN 0.661 nan 8.270 nan 0.000 0.420 28 E N 0.258 120.452 120.200 -0.009 0.000 2.265 28 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 28 E C 1.437 178.033 176.600 -0.007 0.000 0.996 28 E CA 1.120 57.516 56.400 -0.008 0.000 0.832 28 E CB -0.046 29.649 29.700 -0.008 0.000 0.756 28 E HN 0.354 nan 8.360 nan 0.000 0.491 29 A N -0.318 122.498 122.820 -0.007 0.000 1.843 29 A HA -0.099 4.221 4.320 -0.000 0.000 0.213 29 A C 2.401 179.982 177.584 -0.005 0.000 1.202 29 A CA 1.805 53.838 52.037 -0.006 0.000 0.607 29 A CB -1.129 17.867 19.000 -0.007 0.000 0.847 29 A HN 0.358 nan 8.150 nan 0.000 0.445 30 T N 0.291 114.842 114.554 -0.005 0.000 2.620 30 T HA -0.272 4.078 4.350 -0.000 0.000 0.267 30 T C 1.888 176.586 174.700 -0.004 0.000 1.044 30 T CA 2.019 64.116 62.100 -0.005 0.000 1.161 30 T CB -0.344 68.521 68.868 -0.005 0.000 0.862 30 T HN 0.499 nan 8.240 nan 0.000 0.438 31 K N -0.087 120.310 120.400 -0.005 0.000 2.360 31 K HA -0.067 4.253 4.320 -0.000 0.000 0.201 31 K C 1.868 178.465 176.600 -0.005 0.000 1.046 31 K CA 0.649 56.933 56.287 -0.005 0.000 0.940 31 K CB -0.083 32.414 32.500 -0.006 0.000 0.748 31 K HN 0.242 nan 8.250 nan 0.000 0.465 32 I N 0.734 121.301 120.570 -0.004 0.000 2.296 32 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 32 I C 2.183 178.298 176.117 -0.003 0.000 1.087 32 I CA 0.800 62.098 61.300 -0.004 0.000 1.393 32 I CB -1.027 36.971 38.000 -0.003 0.000 1.093 32 I HN 0.184 nan 8.210 nan 0.000 0.421 33 L N 1.119 122.341 121.223 -0.002 0.000 2.012 33 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 33 L C 2.591 179.460 176.870 -0.001 0.000 1.073 33 L CA 1.631 56.471 54.840 -0.000 0.000 0.748 33 L CB -0.474 41.585 42.059 0.000 0.000 0.891 33 L HN 0.319 nan 8.230 nan 0.000 0.431 34 Q N -0.632 119.167 119.800 -0.002 0.000 2.291 34 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 34 Q C 1.923 177.920 176.000 -0.005 0.000 0.976 34 Q CA 1.648 57.449 55.803 -0.003 0.000 0.875 34 Q CB -0.323 28.413 28.738 -0.004 0.000 0.927 34 Q HN 0.666 nan 8.270 nan 0.000 0.450 35 E N 0.760 120.957 120.200 -0.005 0.000 2.152 35 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 35 E C 1.866 178.461 176.600 -0.008 0.000 0.983 35 E CA 0.442 56.838 56.400 -0.007 0.000 0.818 35 E CB 0.190 29.887 29.700 -0.006 0.000 0.758 35 E HN 0.333 nan 8.360 nan 0.000 0.467 36 L N -0.241 120.979 121.223 -0.006 0.000 2.102 36 L HA -0.035 4.305 4.340 -0.000 0.000 0.202 36 L C 2.426 179.292 176.870 -0.007 0.000 1.076 36 L CA 0.615 55.452 54.840 -0.005 0.000 0.761 36 L CB -0.271 41.788 42.059 -0.000 0.000 0.921 36 L HN 0.197 nan 8.230 nan 0.000 0.444 37 M N -0.232 119.366 119.600 -0.003 0.000 2.435 37 M HA -0.227 4.253 4.480 -0.000 0.000 0.262 37 M C 2.133 178.427 176.300 -0.011 0.000 1.065 37 M CA 1.559 56.858 55.300 -0.002 0.000 1.076 37 M CB -0.205 32.395 32.600 0.001 0.000 1.403 37 M HN 0.329 nan 8.290 nan 0.000 0.454 38 E N -0.843 119.349 120.200 -0.013 0.000 2.099 38 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 38 E C 1.244 177.828 176.600 -0.025 0.000 0.962 38 E CA 0.674 57.064 56.400 -0.018 0.000 0.826 38 E CB 0.063 29.755 29.700 -0.014 0.000 0.788 38 E HN 0.165 nan 8.360 nan 0.000 0.461 39 S N 0.997 116.682 115.700 -0.024 0.000 2.881 39 S HA 0.087 4.557 4.470 -0.000 0.000 0.228 39 S C 0.063 174.636 174.600 -0.046 0.000 0.965 39 S CA -0.094 58.087 58.200 -0.030 0.000 0.998 39 S CB -0.254 62.932 63.200 -0.022 0.000 0.795 39 S HN 0.090 nan 8.310 nan 0.000 0.518 40 S N 3.634 119.302 115.700 -0.053 0.000 2.414 40 S HA 0.197 4.667 4.470 -0.000 0.000 0.290 40 S C 0.089 174.615 174.600 -0.124 0.000 1.160 40 S CA -0.335 57.816 58.200 -0.083 0.000 1.069 40 S CB 0.122 63.287 63.200 -0.059 0.000 1.012 40 S HN 0.694 nan 8.310 nan 0.000 0.510 41 D N 1.920 122.207 120.400 -0.188 0.000 4.450 41 D HA -0.024 4.616 4.640 -0.000 0.000 0.102 41 D C -0.908 175.256 176.300 -0.228 0.000 0.474 41 D CA -0.359 53.509 54.000 -0.220 0.000 0.619 41 D CB -1.103 39.618 40.800 -0.131 0.000 1.628 41 D HN 0.409 nan 8.370 nan 0.000 0.235 42 D N -0.588 119.637 120.400 -0.292 0.000 2.714 42 D HA 0.626 5.266 4.640 -0.000 0.000 0.278 42 D C -1.467 174.626 176.300 -0.345 0.000 1.102 42 D CA -0.283 53.585 54.000 -0.221 0.000 1.108 42 D CB 1.696 42.441 40.800 -0.091 0.000 1.444 42 D HN 0.110 nan 8.370 nan 0.000 0.568 43 Y N 0.587 120.886 120.300 -0.001 0.000 2.307 43 Y HA 0.161 4.711 4.550 0.000 0.000 0.323 43 Y C -0.708 175.191 175.900 -0.001 0.000 1.100 43 Y CA -1.272 56.828 58.100 -0.001 0.000 1.140 43 Y CB 1.316 39.775 38.460 -0.001 0.000 1.159 43 Y HN 0.299 nan 8.280 nan 0.000 0.436 44 D N 1.503 122.032 120.400 0.215 0.000 2.525 44 D HA -0.005 4.635 4.640 -0.000 0.000 0.235 44 D C 0.091 176.430 176.300 0.066 0.000 1.137 44 D CA 0.886 54.953 54.000 0.112 0.000 0.868 44 D CB 1.749 42.614 40.800 0.108 0.000 1.180 44 D HN 0.783 nan 8.370 nan 0.000 0.465 45 D N -0.555 119.871 120.400 0.044 0.000 3.125 45 D HA -0.123 4.517 4.640 -0.000 0.000 0.622 45 D C 0.964 177.276 176.300 0.019 0.000 0.470 45 D CA 0.598 54.613 54.000 0.024 0.000 1.092 45 D CB -0.412 40.396 40.800 0.014 0.000 1.382 45 D HN 0.262 nan 8.370 nan 0.000 0.282 46 S N -0.668 115.046 115.700 0.022 0.000 2.339 46 S HA 0.268 4.738 4.470 -0.000 0.000 0.213 46 S C 1.933 176.543 174.600 0.016 0.000 1.033 46 S CA 0.880 59.090 58.200 0.017 0.000 0.950 46 S CB -0.655 62.556 63.200 0.017 0.000 0.893 46 S HN 0.281 nan 8.310 nan 0.000 0.492 47 G N 2.214 111.026 108.800 0.020 0.000 2.547 47 G HA2 0.002 3.962 3.960 -0.000 0.000 0.214 47 G HA3 0.002 3.962 3.960 -0.000 0.000 0.214 47 G C 1.346 176.256 174.900 0.016 0.000 1.254 47 G CA 0.436 45.546 45.100 0.016 0.000 0.817 47 G HN 0.335 nan 8.290 nan 0.000 0.551 48 L N 0.312 121.548 121.223 0.023 0.000 2.089 48 L HA -0.165 4.174 4.340 -0.000 0.000 0.213 48 L C 2.796 179.675 176.870 0.014 0.000 1.079 48 L CA 1.572 56.425 54.840 0.021 0.000 0.758 48 L CB -0.348 41.729 42.059 0.030 0.000 0.891 48 L HN 0.302 nan 8.230 nan 0.000 0.433 49 E N 0.212 120.421 120.200 0.014 0.000 1.987 49 E HA -0.191 4.159 4.350 -0.000 0.000 0.200 49 E C 2.067 178.670 176.600 0.006 0.000 0.990 49 E CA 1.554 57.960 56.400 0.009 0.000 0.859 49 E CB -0.529 29.176 29.700 0.008 0.000 0.805 49 E HN 0.280 nan 8.360 nan 0.000 0.499 50 A N 0.832 123.655 122.820 0.006 0.000 1.944 50 A HA -0.329 3.991 4.320 -0.000 0.000 0.222 50 A C 2.414 180.000 177.584 0.003 0.000 1.237 50 A CA 3.652 55.691 52.037 0.004 0.000 0.668 50 A CB -1.493 17.509 19.000 0.004 0.000 0.830 50 A HN 0.451 nan 8.150 nan 0.000 0.471 51 A N -1.151 121.672 122.820 0.004 0.000 1.841 51 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 51 A C 2.142 179.728 177.584 0.002 0.000 1.195 51 A CA 1.825 53.863 52.037 0.003 0.000 0.611 51 A CB -0.528 18.474 19.000 0.005 0.000 0.835 51 A HN 0.528 nan 8.150 nan 0.000 0.443 52 K N -0.553 119.849 120.400 0.004 0.000 2.063 52 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 52 K C 2.380 178.980 176.600 0.001 0.000 1.048 52 K CA 1.909 58.198 56.287 0.003 0.000 0.928 52 K CB -0.228 32.275 32.500 0.005 0.000 0.713 52 K HN 0.636 nan 8.250 nan 0.000 0.442 53 Q N 0.270 120.070 119.800 0.001 0.000 2.050 53 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 53 Q C 2.074 178.072 176.000 -0.003 0.000 0.980 53 Q CA 1.105 56.907 55.803 -0.001 0.000 0.840 53 Q CB 0.013 28.751 28.738 -0.000 0.000 0.898 53 Q HN 0.214 nan 8.270 nan 0.000 0.424 54 E N 1.022 121.220 120.200 -0.003 0.000 2.110 54 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 54 E C 1.822 178.418 176.600 -0.006 0.000 0.988 54 E CA 0.922 57.320 56.400 -0.005 0.000 0.804 54 E CB 0.005 29.703 29.700 -0.004 0.000 0.745 54 E HN 0.232 nan 8.360 nan 0.000 0.458 55 K N 0.184 120.581 120.400 -0.004 0.000 2.009 55 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 55 K C 2.088 178.684 176.600 -0.007 0.000 1.049 55 K CA 1.404 57.688 56.287 -0.005 0.000 0.929 55 K CB -0.123 32.375 32.500 -0.003 0.000 0.714 55 K HN 0.052 nan 8.250 nan 0.000 0.440 56 A N 1.433 124.249 122.820 -0.005 0.000 1.858 56 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 56 A C 2.122 179.701 177.584 -0.008 0.000 1.190 56 A CA 1.663 53.696 52.037 -0.006 0.000 0.617 56 A CB -0.692 18.305 19.000 -0.004 0.000 0.827 56 A HN 0.385 nan 8.150 nan 0.000 0.443 57 R N -0.604 119.890 120.500 -0.009 0.000 2.159 57 R HA -0.236 4.104 4.340 -0.000 0.000 0.249 57 R C 1.965 178.257 176.300 -0.014 0.000 1.136 57 R CA 2.408 58.501 56.100 -0.011 0.000 0.951 57 R CB -0.499 29.794 30.300 -0.012 0.000 0.876 57 R HN 0.575 nan 8.270 nan 0.000 0.440 58 I N 0.126 120.688 120.570 -0.014 0.000 2.353 58 I HA -0.189 3.980 4.170 -0.000 0.000 0.248 58 I C 2.228 178.335 176.117 -0.016 0.000 1.119 58 I CA 1.170 62.459 61.300 -0.017 0.000 1.417 58 I CB -0.146 37.845 38.000 -0.016 0.000 1.078 58 I HN 0.271 nan 8.210 nan 0.000 0.421 59 E N 0.767 120.959 120.200 -0.013 0.000 2.049 59 E HA -0.281 4.069 4.350 -0.000 0.000 0.198 59 E C 2.302 178.895 176.600 -0.013 0.000 1.007 59 E CA 1.698 58.091 56.400 -0.012 0.000 0.809 59 E CB -0.248 29.447 29.700 -0.009 0.000 0.749 59 E HN 0.518 nan 8.360 nan 0.000 0.450 60 A N 0.653 123.466 122.820 -0.012 0.000 1.972 60 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 60 A C 2.043 179.617 177.584 -0.017 0.000 1.169 60 A CA 1.503 53.532 52.037 -0.012 0.000 0.635 60 A CB -0.363 18.630 19.000 -0.011 0.000 0.810 60 A HN 0.019 nan 8.150 nan 0.000 0.446 61 R N -0.113 120.375 120.500 -0.020 0.000 2.091 61 R HA -0.052 4.288 4.340 -0.000 0.000 0.238 61 R C 1.908 178.191 176.300 -0.028 0.000 1.136 61 R CA 1.686 57.769 56.100 -0.028 0.000 0.959 61 R CB -0.371 29.911 30.300 -0.030 0.000 0.856 61 R HN 0.584 nan 8.270 nan 0.000 0.437 62 I N 0.671 121.227 120.570 -0.023 0.000 2.130 62 I HA -0.239 3.931 4.170 -0.000 0.000 0.234 62 I C 2.019 178.124 176.117 -0.019 0.000 1.067 62 I CA 1.739 63.025 61.300 -0.023 0.000 1.339 62 I CB -0.862 37.126 38.000 -0.020 0.000 1.073 62 I HN 0.390 nan 8.210 nan 0.000 0.405 63 D N 0.609 121.000 120.400 -0.014 0.000 2.271 63 D HA -0.215 4.425 4.640 -0.000 0.000 0.207 63 D C 2.019 178.314 176.300 -0.009 0.000 0.983 63 D CA 1.688 55.683 54.000 -0.010 0.000 0.878 63 D CB -0.011 40.785 40.800 -0.007 0.000 0.920 63 D HN 0.298 nan 8.370 nan 0.000 0.479 64 S N 0.338 116.030 115.700 -0.013 0.000 2.349 64 S HA -0.159 4.311 4.470 -0.000 0.000 0.216 64 S C 2.460 177.053 174.600 -0.012 0.000 1.033 64 S CA 1.379 59.572 58.200 -0.012 0.000 1.021 64 S CB -0.714 62.475 63.200 -0.019 0.000 0.968 64 S HN 0.365 nan 8.310 nan 0.000 0.426 65 L N 1.595 122.806 121.223 -0.020 0.000 2.034 65 L HA -0.184 4.156 4.340 -0.000 0.000 0.217 65 L C 3.083 179.949 176.870 -0.006 0.000 1.077 65 L CA 1.978 56.807 54.840 -0.018 0.000 0.769 65 L CB -0.842 41.198 42.059 -0.032 0.000 0.890 65 L HN 0.411 nan 8.230 nan 0.000 0.435 66 E N 0.401 120.596 120.200 -0.008 0.000 2.019 66 E HA -0.314 4.036 4.350 -0.000 0.000 0.208 66 E C 1.782 178.391 176.600 0.014 0.000 1.030 66 E CA 2.086 58.486 56.400 0.001 0.000 0.856 66 E CB -0.513 29.186 29.700 -0.002 0.000 0.781 66 E HN 0.607 nan 8.360 nan 0.000 0.471 67 D N 0.588 120.994 120.400 0.010 0.000 2.200 67 D HA -0.183 4.457 4.640 -0.000 0.000 0.192 67 D C 1.947 178.261 176.300 0.023 0.000 1.008 67 D CA 1.985 55.994 54.000 0.015 0.000 0.872 67 D CB -0.421 40.384 40.800 0.009 0.000 0.923 67 D HN 0.058 nan 8.370 nan 0.000 0.447 68 V N -0.021 119.907 119.914 0.022 0.000 2.233 68 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 68 V C 2.220 178.346 176.094 0.055 0.000 1.050 68 V CA 1.716 64.035 62.300 0.032 0.000 1.010 68 V CB -0.617 31.221 31.823 0.025 0.000 0.637 68 V HN 0.255 nan 8.190 nan 0.000 0.444 69 L N 1.153 122.420 121.223 0.073 0.000 2.869 69 L HA -0.023 4.317 4.340 -0.000 0.000 0.259 69 L C 1.422 178.375 176.870 0.137 0.000 1.162 69 L CA 1.233 56.161 54.840 0.147 0.000 0.975 69 L CB -0.771 41.396 42.059 0.180 0.000 1.217 69 L HN 0.444 nan 8.230 nan 0.000 0.418 70 S N -3.427 112.318 115.700 0.076 0.000 2.687 70 S HA 0.203 4.673 4.470 -0.000 0.000 0.247 70 S C 1.700 176.318 174.600 0.030 0.000 1.050 70 S CA -0.591 57.641 58.200 0.053 0.000 1.063 70 S CB 0.208 63.433 63.200 0.041 0.000 1.039 70 S HN 0.336 nan 8.310 nan 0.000 0.580 71 R N 1.608 122.126 120.500 0.030 0.000 2.223 71 R HA 0.399 4.739 4.340 -0.000 0.000 0.198 71 R C 0.808 177.115 176.300 0.012 0.000 0.984 71 R CA 0.451 56.562 56.100 0.019 0.000 1.018 71 R CB -0.100 30.213 30.300 0.022 0.000 0.945 71 R HN 0.428 nan 8.270 nan 0.000 0.479 72 A N 1.804 124.636 122.820 0.020 0.000 2.600 72 A HA 0.030 4.350 4.320 -0.000 0.000 0.244 72 A C 0.047 177.600 177.584 -0.052 0.000 1.016 72 A CA 0.608 52.642 52.037 -0.006 0.000 0.778 72 A CB 0.130 19.130 19.000 -0.001 0.000 0.920 72 A HN 0.024 nan 8.150 nan 0.000 0.513 73 V N 5.236 125.118 119.914 -0.052 0.000 2.487 73 V HA 0.333 4.453 4.120 -0.000 0.000 0.298 73 V C 0.259 176.303 176.094 -0.084 0.000 1.028 73 V CA -0.437 61.822 62.300 -0.068 0.000 0.860 73 V CB 1.506 33.307 31.823 -0.037 0.000 0.991 73 V HN 0.779 nan 8.190 nan 0.000 0.427 74 I N 4.787 125.284 120.570 -0.122 0.000 3.138 74 I HA 0.352 4.522 4.170 -0.000 0.000 0.288 74 I C -0.256 175.826 176.117 -0.059 0.000 1.148 74 I CA 0.031 61.261 61.300 -0.116 0.000 1.315 74 I CB 0.282 38.196 38.000 -0.142 0.000 1.426 74 I HN 0.318 nan 8.210 nan 0.000 0.615 75 L N 1.744 122.944 121.223 -0.038 0.000 2.464 75 L HA 0.335 4.675 4.340 -0.000 0.000 0.266 75 L C -0.659 176.205 176.870 -0.010 0.000 0.965 75 L CA -0.926 53.903 54.840 -0.018 0.000 0.833 75 L CB 1.925 43.980 42.059 -0.007 0.000 1.296 75 L HN 0.482 nan 8.230 nan 0.000 0.405 76 E N 2.892 123.086 120.200 -0.010 0.000 2.415 76 E HA 0.034 4.384 4.350 -0.000 0.000 0.260 76 E C -0.143 176.457 176.600 -0.000 0.000 1.016 76 E CA 0.265 56.662 56.400 -0.005 0.000 0.924 76 E CB 0.645 30.341 29.700 -0.007 0.000 0.961 76 E HN 0.450 nan 8.360 nan 0.000 0.459 77 E N 0.248 120.450 120.200 0.004 0.000 2.447 77 E HA 0.060 4.409 4.350 -0.000 0.000 0.259 77 E C 1.139 177.741 176.600 0.003 0.000 1.196 77 E CA 0.769 57.174 56.400 0.009 0.000 0.995 77 E CB 0.290 29.998 29.700 0.012 0.000 0.974 77 E HN 0.726 nan 8.360 nan 0.000 0.465 78 G N 1.174 109.976 108.800 0.003 0.000 2.238 78 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.270 78 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.270 78 G C 0.515 175.411 174.900 -0.006 0.000 0.977 78 G CA 1.018 46.115 45.100 -0.005 0.000 0.639 78 G HN 0.508 nan 8.290 nan 0.000 0.544 79 T N 1.617 116.169 114.554 -0.004 0.000 3.781 79 T HA 0.557 4.907 4.350 -0.000 0.000 0.286 79 T C 0.691 175.386 174.700 -0.009 0.000 1.277 79 T CA 0.786 62.882 62.100 -0.007 0.000 1.136 79 T CB 0.458 69.322 68.868 -0.007 0.000 1.202 79 T HN 1.603 nan 8.240 nan 0.000 0.884 80 G N 1.251 110.043 108.800 -0.013 0.000 2.322 80 G HA2 0.341 4.301 3.960 -0.000 0.000 0.295 80 G HA3 0.341 4.301 3.960 -0.000 0.000 0.295 80 G C -1.456 173.430 174.900 -0.024 0.000 1.369 80 G CA -1.039 44.050 45.100 -0.018 0.000 0.821 80 G HN 0.310 nan 8.290 nan 0.000 0.536 81 E N -0.472 119.707 120.200 -0.034 0.000 2.415 81 E HA 0.326 4.676 4.350 -0.000 0.000 0.262 81 E C 0.370 176.955 176.600 -0.025 0.000 1.038 81 E CA -0.059 56.318 56.400 -0.037 0.000 0.921 81 E CB 1.573 31.239 29.700 -0.057 0.000 0.950 81 E HN 0.270 nan 8.360 nan 0.000 0.438 82 V N 2.165 122.065 119.914 -0.024 0.000 4.862 82 V HA 0.445 4.565 4.120 -0.000 0.000 0.277 82 V C 0.446 176.532 176.094 -0.014 0.000 1.408 82 V CA -0.703 61.584 62.300 -0.022 0.000 0.789 82 V CB 0.637 32.439 31.823 -0.035 0.000 1.327 82 V HN 0.528 nan 8.190 nan 0.000 0.433 83 I N -0.098 120.463 120.570 -0.016 0.000 2.571 83 I HA 0.641 4.811 4.170 -0.000 0.000 0.289 83 I C 0.159 176.270 176.117 -0.010 0.000 1.115 83 I CA 0.011 61.309 61.300 -0.003 0.000 1.045 83 I CB 1.540 39.552 38.000 0.019 0.000 1.238 83 I HN 0.749 nan 8.210 nan 0.000 0.424 84 G N 4.331 113.126 108.800 -0.007 0.000 3.137 84 G HA2 0.490 4.450 3.960 -0.000 0.000 0.196 84 G HA3 0.490 4.450 3.960 -0.000 0.000 0.196 84 G C 0.073 174.970 174.900 -0.004 0.000 1.135 84 G CA -0.235 44.860 45.100 -0.008 0.000 0.803 84 G HN 0.323 nan 8.290 nan 0.000 0.619 85 L N 1.060 122.281 121.223 -0.004 0.000 2.145 85 L HA 0.271 4.610 4.340 -0.000 0.000 0.201 85 L C 3.064 179.934 176.870 -0.000 0.000 1.075 85 L CA 1.714 56.552 54.840 -0.002 0.000 0.773 85 L CB -1.496 40.561 42.059 -0.003 0.000 0.936 85 L HN 0.582 nan 8.230 nan 0.000 0.451 86 G N 0.252 109.052 108.800 -0.000 0.000 2.624 86 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.221 86 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.221 86 G C 0.919 175.823 174.900 0.006 0.000 1.169 86 G CA 1.217 46.319 45.100 0.003 0.000 0.771 86 G HN 0.544 nan 8.290 nan 0.000 0.598 87 S N -0.310 115.393 115.700 0.005 0.000 2.715 87 S HA 0.218 4.688 4.470 -0.000 0.000 0.318 87 S C -0.164 174.444 174.600 0.013 0.000 1.242 87 S CA -0.052 58.154 58.200 0.009 0.000 1.044 87 S CB 0.748 63.951 63.200 0.004 0.000 0.760 87 S HN 0.758 nan 8.310 nan 0.000 0.501 88 V N 3.561 123.490 119.914 0.024 0.000 2.495 88 V HA 0.644 4.764 4.120 -0.000 0.000 0.298 88 V C -0.191 175.925 176.094 0.037 0.000 1.031 88 V CA -0.987 61.328 62.300 0.026 0.000 0.871 88 V CB 1.436 33.278 31.823 0.031 0.000 0.988 88 V HN 0.854 nan 8.190 nan 0.000 0.432 89 V N 2.506 122.433 119.914 0.022 0.000 2.448 89 V HA 0.474 4.594 4.120 -0.000 0.000 0.295 89 V C -0.066 176.042 176.094 0.024 0.000 1.025 89 V CA -0.613 61.703 62.300 0.026 0.000 0.859 89 V CB 1.601 33.428 31.823 0.006 0.000 0.988 89 V HN 0.995 nan 8.190 nan 0.000 0.431 90 E N 4.345 124.576 120.200 0.051 0.000 2.229 90 E HA 0.634 4.984 4.350 -0.000 0.000 0.283 90 E C -1.326 175.307 176.600 0.054 0.000 1.030 90 E CA -0.364 56.064 56.400 0.048 0.000 0.836 90 E CB 0.993 30.727 29.700 0.057 0.000 1.068 90 E HN 0.627 nan 8.360 nan 0.000 0.401 91 L N 3.045 124.301 121.223 0.054 0.000 2.283 91 L HA 0.644 4.984 4.340 -0.000 0.000 0.259 91 L C -0.454 176.519 176.870 0.171 0.000 1.027 91 L CA -0.896 54.010 54.840 0.110 0.000 0.828 91 L CB 2.018 44.110 42.059 0.056 0.000 1.380 91 L HN 0.630 nan 8.230 nan 0.000 0.425 92 E N 0.136 120.492 120.200 0.259 0.000 2.388 92 E HA 0.299 4.649 4.350 -0.000 0.000 0.280 92 E C -2.161 174.519 176.600 0.132 0.000 1.019 92 E CA -0.755 55.750 56.400 0.176 0.000 0.806 92 E CB 2.328 32.083 29.700 0.091 0.000 1.246 92 E HN 0.579 nan 8.360 nan 0.000 0.443 93 D N 4.022 124.400 120.400 -0.036 0.000 2.414 93 D HA 0.369 5.009 4.640 -0.000 0.000 0.232 93 D C -1.929 174.277 176.300 -0.156 0.000 1.070 93 D CA -2.433 51.400 54.000 -0.279 0.000 0.839 93 D CB 1.936 42.433 40.800 -0.505 0.000 1.079 93 D HN 0.165 nan 8.370 nan 0.000 0.521 94 P HA -0.178 nan 4.420 nan 0.000 0.222 94 P C -0.088 177.171 177.300 -0.068 0.000 1.155 94 P CA 1.693 64.753 63.100 -0.067 0.000 0.890 94 P CB 0.115 31.779 31.700 -0.060 0.000 0.790 95 A N -1.938 120.822 122.820 -0.100 0.000 2.366 95 A HA 0.533 4.853 4.320 -0.000 0.000 0.322 95 A C 0.785 178.320 177.584 -0.082 0.000 1.397 95 A CA 0.595 52.585 52.037 -0.079 0.000 0.984 95 A CB -0.123 18.826 19.000 -0.085 0.000 1.149 95 A HN 0.116 nan 8.150 nan 0.000 0.540 96 T N 1.407 115.928 114.554 -0.055 0.000 6.560 96 T HA -0.189 4.161 4.350 -0.000 0.000 0.282 96 T C 1.516 176.197 174.700 -0.033 0.000 2.166 96 T CA 1.806 63.879 62.100 -0.044 0.000 3.676 96 T CB -1.649 67.185 68.868 -0.056 0.000 0.961 96 T HN 2.616 nan 8.240 nan 0.000 0.735 97 G N 2.376 111.152 108.800 -0.041 0.000 2.296 97 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.282 97 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.282 97 G C -0.259 174.647 174.900 0.011 0.000 1.014 97 G CA 1.168 46.262 45.100 -0.009 0.000 0.812 97 G HN 1.166 nan 8.290 nan 0.000 0.508 98 E N 0.504 120.711 120.200 0.012 0.000 2.105 98 E HA 0.466 4.816 4.350 -0.000 0.000 0.285 98 E C 0.523 177.174 176.600 0.086 0.000 1.055 98 E CA -0.789 55.634 56.400 0.039 0.000 0.843 98 E CB 0.821 30.540 29.700 0.031 0.000 1.067 98 E HN 0.438 nan 8.360 nan 0.000 0.398 99 R N 1.984 122.528 120.500 0.074 0.000 2.637 99 R HA 0.505 4.845 4.340 -0.000 0.000 0.269 99 R C -0.463 175.891 176.300 0.090 0.000 1.089 99 R CA -0.398 55.753 56.100 0.085 0.000 1.177 99 R CB 0.526 30.858 30.300 0.053 0.000 1.091 99 R HN 0.636 nan 8.270 nan 0.000 0.540 100 L N -1.107 120.166 121.223 0.082 0.000 2.902 100 L HA 0.317 4.656 4.340 -0.000 0.000 0.261 100 L C -1.798 175.077 176.870 0.008 0.000 0.928 100 L CA -0.052 54.817 54.840 0.049 0.000 1.024 100 L CB 1.944 44.046 42.059 0.072 0.000 1.629 100 L HN 0.564 nan 8.230 nan 0.000 0.478 101 S N 3.849 119.546 115.700 -0.005 0.000 2.532 101 S HA 0.957 5.427 4.470 -0.000 0.000 0.299 101 S C -0.619 173.968 174.600 -0.022 0.000 1.105 101 S CA -0.174 58.021 58.200 -0.008 0.000 1.018 101 S CB 1.808 65.011 63.200 0.005 0.000 1.021 101 S HN 1.587 nan 8.310 nan 0.000 0.483 102 V N 1.102 120.999 119.914 -0.028 0.000 3.188 102 V HA 0.799 4.919 4.120 -0.000 0.000 0.305 102 V C -1.675 174.408 176.094 -0.018 0.000 1.232 102 V CA -0.775 61.507 62.300 -0.030 0.000 1.043 102 V CB 2.026 33.815 31.823 -0.056 0.000 1.068 102 V HN 0.982 nan 8.190 nan 0.000 0.439 103 Q N 1.802 121.593 119.800 -0.015 0.000 2.397 103 Q HA 0.729 5.069 4.340 -0.000 0.000 0.275 103 Q C -1.863 174.131 176.000 -0.010 0.000 1.090 103 Q CA -0.765 55.033 55.803 -0.008 0.000 0.809 103 Q CB 2.584 31.322 28.738 -0.001 0.000 1.362 103 Q HN 0.845 nan 8.270 nan 0.000 0.431 104 V N 3.457 123.367 119.914 -0.007 0.000 2.530 104 V HA 0.440 4.560 4.120 -0.000 0.000 0.282 104 V C -0.112 175.980 176.094 -0.004 0.000 1.048 104 V CA -0.135 62.161 62.300 -0.006 0.000 0.997 104 V CB 0.973 32.794 31.823 -0.003 0.000 0.987 104 V HN 0.611 nan 8.190 nan 0.000 0.477 105 V N 1.744 121.655 119.914 -0.005 0.000 3.048 105 V HA 0.616 4.736 4.120 -0.000 0.000 0.303 105 V C -0.042 176.050 176.094 -0.004 0.000 1.214 105 V CA -0.816 61.482 62.300 -0.004 0.000 0.984 105 V CB 1.518 33.338 31.823 -0.004 0.000 1.054 105 V HN 0.847 nan 8.190 nan 0.000 0.430 106 S N 2.574 118.272 115.700 -0.003 0.000 2.554 106 S HA 0.155 4.625 4.470 -0.000 0.000 0.290 106 S C -1.218 173.380 174.600 -0.003 0.000 1.309 106 S CA 0.610 58.809 58.200 -0.003 0.000 1.047 106 S CB 0.763 63.962 63.200 -0.002 0.000 0.828 106 S HN 0.737 nan 8.310 nan 0.000 0.509 107 P HA -0.063 nan 4.420 nan 0.000 0.215 107 P C 1.542 178.840 177.300 -0.002 0.000 1.153 107 P CA 2.044 65.142 63.100 -0.003 0.000 0.853 107 P CB -0.176 31.523 31.700 -0.002 0.000 0.788 108 A N 0.521 123.340 122.820 -0.002 0.000 1.930 108 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 108 A C 1.582 179.165 177.584 -0.002 0.000 1.175 108 A CA 1.282 53.318 52.037 -0.002 0.000 0.627 108 A CB -1.013 17.986 19.000 -0.001 0.000 0.815 108 A HN 0.357 nan 8.150 nan 0.000 0.443 109 E N 0.305 120.504 120.200 -0.002 0.000 2.311 109 E HA 0.498 4.848 4.350 -0.000 0.000 0.198 109 E C 0.103 176.701 176.600 -0.003 0.000 1.115 109 E CA -0.019 56.380 56.400 -0.002 0.000 1.140 109 E CB -0.185 29.514 29.700 -0.002 0.000 1.204 109 E HN 0.402 nan 8.360 nan 0.000 0.446 110 A N 1.642 124.460 122.820 -0.003 0.000 2.320 110 A HA 0.466 4.786 4.320 -0.000 0.000 0.287 110 A C 0.044 177.626 177.584 -0.005 0.000 1.181 110 A CA -0.222 51.813 52.037 -0.005 0.000 0.831 110 A CB 0.695 19.692 19.000 -0.005 0.000 1.102 110 A HN 0.373 nan 8.150 nan 0.000 0.513 111 S N 0.910 116.607 115.700 -0.005 0.000 2.588 111 S HA 0.468 4.938 4.470 -0.000 0.000 0.269 111 S C 0.074 174.670 174.600 -0.006 0.000 1.157 111 S CA 0.037 58.234 58.200 -0.005 0.000 0.824 111 S CB 0.952 64.150 63.200 -0.003 0.000 1.126 111 S HN 1.292 nan 8.310 nan 0.000 0.464 112 V N 1.347 121.258 119.914 -0.005 0.000 3.650 112 V HA 0.260 4.380 4.120 -0.000 0.000 0.271 112 V C 1.965 178.057 176.094 -0.004 0.000 1.281 112 V CA 0.112 62.409 62.300 -0.006 0.000 1.120 112 V CB -1.179 30.641 31.823 -0.005 0.000 0.856 112 V HN 0.782 nan 8.190 nan 0.000 0.443 113 L N 0.018 121.239 121.223 -0.003 0.000 1.961 113 L HA 0.008 4.348 4.340 -0.000 0.000 0.209 113 L C 1.403 178.272 176.870 -0.002 0.000 1.075 113 L CA 1.339 56.178 54.840 -0.002 0.000 0.749 113 L CB -0.637 41.421 42.059 -0.001 0.000 0.890 113 L HN 0.342 nan 8.230 nan 0.000 0.433 114 E N 0.714 120.913 120.200 -0.003 0.000 2.485 114 E HA -0.073 4.277 4.350 -0.000 0.000 0.266 114 E C 0.317 176.915 176.600 -0.003 0.000 1.137 114 E CA 0.003 56.402 56.400 -0.003 0.000 1.010 114 E CB 0.313 30.011 29.700 -0.002 0.000 0.986 114 E HN 0.167 nan 8.360 nan 0.000 0.460 115 N N 0.597 119.295 118.700 -0.003 0.000 2.332 115 N HA 0.129 4.869 4.740 -0.000 0.000 0.285 115 N C -2.421 173.087 175.510 -0.004 0.000 1.292 115 N CA -1.110 51.939 53.050 -0.003 0.000 0.947 115 N CB -0.488 37.997 38.487 -0.002 0.000 1.084 115 N HN 0.135 nan 8.380 nan 0.000 0.529 116 P HA -0.166 nan 4.420 nan 0.000 0.191 116 P C -0.341 176.954 177.300 -0.008 0.000 0.906 116 P CA 0.765 63.863 63.100 -0.005 0.000 1.011 116 P CB -0.410 31.289 31.700 -0.001 0.000 1.090 117 M N 2.665 122.258 119.600 -0.012 0.000 2.243 117 M HA -0.157 4.323 4.480 -0.000 0.000 0.365 117 M C 1.033 177.324 176.300 -0.014 0.000 1.327 117 M CA 1.276 56.568 55.300 -0.013 0.000 0.918 117 M CB -0.009 32.580 32.600 -0.018 0.000 1.894 117 M HN 0.130 nan 8.290 nan 0.000 0.473 118 K N 5.332 125.725 120.400 -0.011 0.000 2.250 118 K HA 0.386 4.706 4.320 -0.000 0.000 0.285 118 K C -0.307 176.286 176.600 -0.012 0.000 1.097 118 K CA -0.194 56.087 56.287 -0.010 0.000 0.913 118 K CB 0.188 32.684 32.500 -0.006 0.000 1.179 118 K HN 0.580 nan 8.250 nan 0.000 0.462 119 I N -0.935 119.625 120.570 -0.016 0.000 2.822 119 I HA 0.392 4.562 4.170 -0.000 0.000 0.312 119 I C -0.136 175.972 176.117 -0.014 0.000 1.011 119 I CA -0.560 60.729 61.300 -0.018 0.000 1.105 119 I CB 2.035 40.018 38.000 -0.029 0.000 1.291 119 I HN 0.361 nan 8.210 nan 0.000 0.474 120 S N 2.279 117.971 115.700 -0.012 0.000 2.562 120 S HA 0.107 4.577 4.470 -0.000 0.000 0.275 120 S C 0.729 175.325 174.600 -0.007 0.000 1.281 120 S CA -0.191 58.004 58.200 -0.008 0.000 1.045 120 S CB 1.060 64.256 63.200 -0.006 0.000 0.962 120 S HN 0.852 nan 8.310 nan 0.000 0.503 121 D N 3.427 123.824 120.400 -0.004 0.000 2.348 121 D HA 0.035 4.675 4.640 -0.000 0.000 0.216 121 D C 1.133 177.432 176.300 -0.001 0.000 0.970 121 D CA 1.016 55.015 54.000 -0.002 0.000 0.889 121 D CB -0.151 40.648 40.800 -0.002 0.000 0.912 121 D HN 0.491 nan 8.370 nan 0.000 0.524 122 A N -0.023 122.796 122.820 -0.001 0.000 2.390 122 A HA 0.330 4.650 4.320 -0.000 0.000 0.232 122 A C 0.969 178.552 177.584 -0.000 0.000 1.233 122 A CA -0.013 52.024 52.037 0.000 0.000 0.907 122 A CB -0.182 18.818 19.000 -0.000 0.000 0.967 122 A HN 0.253 nan 8.150 nan 0.000 0.512 123 S N -0.159 115.539 115.700 -0.002 0.000 2.614 123 S HA 0.358 4.828 4.470 -0.000 0.000 0.265 123 S C -1.856 172.743 174.600 -0.002 0.000 1.303 123 S CA -0.922 57.276 58.200 -0.003 0.000 1.000 123 S CB 0.641 63.836 63.200 -0.008 0.000 0.935 123 S HN 0.005 nan 8.310 nan 0.000 0.551 124 P HA -0.200 nan 4.420 nan 0.000 0.213 124 P C 1.780 179.080 177.300 -0.001 0.000 1.176 124 P CA 1.398 64.500 63.100 0.002 0.000 0.919 124 P CB -0.083 31.618 31.700 0.002 0.000 0.791 125 M N -0.985 118.606 119.600 -0.014 0.000 2.149 125 M HA -0.106 4.374 4.480 -0.000 0.000 0.261 125 M C 1.812 178.097 176.300 -0.023 0.000 1.064 125 M CA 2.323 57.603 55.300 -0.032 0.000 1.102 125 M CB -0.968 31.598 32.600 -0.058 0.000 1.369 125 M HN -0.110 nan 8.290 nan 0.000 0.408 126 G N 0.734 109.525 108.800 -0.014 0.000 2.736 126 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.214 126 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.214 126 G C 1.278 176.184 174.900 0.010 0.000 1.327 126 G CA 1.230 46.327 45.100 -0.005 0.000 0.818 126 G HN 0.464 nan 8.290 nan 0.000 0.611 127 K N 0.586 120.993 120.400 0.012 0.000 2.097 127 K HA -0.245 4.075 4.320 -0.000 0.000 0.214 127 K C 2.857 179.482 176.600 0.041 0.000 1.052 127 K CA 1.681 57.981 56.287 0.021 0.000 0.932 127 K CB -0.393 32.118 32.500 0.018 0.000 0.716 127 K HN 0.309 nan 8.250 nan 0.000 0.455 128 A N 1.094 123.935 122.820 0.034 0.000 1.877 128 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 128 A C 1.837 179.464 177.584 0.072 0.000 1.186 128 A CA 1.673 53.737 52.037 0.045 0.000 0.620 128 A CB -0.502 18.505 19.000 0.012 0.000 0.822 128 A HN 0.318 nan 8.150 nan 0.000 0.443 129 L N -1.858 119.394 121.223 0.049 0.000 2.611 129 L HA 0.383 4.723 4.340 -0.000 0.000 0.229 129 L C 0.224 177.197 176.870 0.172 0.000 1.137 129 L CA -0.475 54.411 54.840 0.077 0.000 0.901 129 L CB -1.407 40.644 42.059 -0.013 0.000 1.098 129 L HN 0.140 nan 8.230 nan 0.000 0.456 130 L N 3.065 124.369 121.223 0.136 0.000 2.342 130 L HA 0.642 4.982 4.340 -0.000 0.000 0.285 130 L C 0.989 177.853 176.870 -0.010 0.000 1.095 130 L CA 0.526 55.404 54.840 0.065 0.000 0.843 130 L CB -0.331 41.743 42.059 0.025 0.000 1.201 130 L HN 0.636 nan 8.230 nan 0.000 0.445 131 G N 3.536 112.304 108.800 -0.053 0.000 2.309 131 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.183 131 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.183 131 G C 0.087 174.762 174.900 -0.375 0.000 1.063 131 G CA -0.330 44.654 45.100 -0.194 0.000 0.768 131 G HN 0.713 nan 8.290 nan 0.000 0.490 132 H N -0.384 118.686 119.070 0.000 0.000 2.771 132 H HA 0.674 5.230 4.556 -0.000 0.000 0.344 132 H C 0.655 175.984 175.328 0.003 0.000 1.260 132 H CA -0.393 55.659 56.048 0.005 0.000 1.276 132 H CB 1.485 31.255 29.762 0.013 0.000 1.881 132 H HN 0.493 nan 8.280 nan 0.000 0.615 133 R N -0.004 120.575 120.500 0.132 0.000 2.919 133 R HA 0.489 4.829 4.340 -0.000 0.000 0.260 133 R C -0.603 175.734 176.300 0.062 0.000 1.067 133 R CA -1.108 55.029 56.100 0.062 0.000 1.003 133 R CB 0.905 31.224 30.300 0.032 0.000 1.192 133 R HN 0.143 nan 8.270 nan 0.000 0.488 134 V N 0.719 120.653 119.914 0.034 0.000 2.953 134 V HA 0.088 4.208 4.120 -0.000 0.000 0.304 134 V C 1.550 177.670 176.094 0.042 0.000 1.138 134 V CA 1.448 63.769 62.300 0.034 0.000 1.266 134 V CB 0.262 32.094 31.823 0.016 0.000 0.923 134 V HN 1.121 nan 8.190 nan 0.000 0.505 135 G N 2.003 110.832 108.800 0.048 0.000 2.155 135 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.257 135 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.257 135 G C -0.002 174.930 174.900 0.054 0.000 0.983 135 G CA 0.341 45.469 45.100 0.047 0.000 0.676 135 G HN 0.788 nan 8.290 nan 0.000 0.528 136 D N -0.591 119.846 120.400 0.061 0.000 2.312 136 D HA 0.595 5.235 4.640 -0.000 0.000 0.248 136 D C 0.131 176.457 176.300 0.043 0.000 1.086 136 D CA -0.120 53.918 54.000 0.063 0.000 0.948 136 D CB 1.770 42.628 40.800 0.096 0.000 1.162 136 D HN 0.068 nan 8.370 nan 0.000 0.446 137 V N 3.196 123.125 119.914 0.024 0.000 2.531 137 V HA 0.396 4.516 4.120 -0.000 0.000 0.301 137 V C 0.037 176.121 176.094 -0.018 0.000 1.034 137 V CA -0.624 61.689 62.300 0.022 0.000 0.865 137 V CB 1.723 33.563 31.823 0.029 0.000 0.995 137 V HN 0.381 nan 8.190 nan 0.000 0.424 138 L N 3.534 124.763 121.223 0.009 0.000 2.322 138 L HA 0.745 5.085 4.340 -0.000 0.000 0.269 138 L C 0.049 176.943 176.870 0.040 0.000 1.012 138 L CA -0.354 54.459 54.840 -0.045 0.000 0.815 138 L CB 2.504 44.535 42.059 -0.047 0.000 1.295 138 L HN 0.741 nan 8.230 nan 0.000 0.438 139 S N 2.600 118.307 115.700 0.012 0.000 2.718 139 S HA 0.616 5.086 4.470 -0.000 0.000 0.294 139 S C -0.860 173.776 174.600 0.061 0.000 1.157 139 S CA -0.821 57.412 58.200 0.054 0.000 1.121 139 S CB 0.168 63.382 63.200 0.023 0.000 1.015 139 S HN 0.428 nan 8.310 nan 0.000 0.479 140 L N 1.948 123.244 121.223 0.121 0.000 2.375 140 L HA 0.614 4.954 4.340 -0.000 0.000 0.268 140 L C -0.126 176.797 176.870 0.089 0.000 1.058 140 L CA -1.076 53.816 54.840 0.087 0.000 0.803 140 L CB 0.580 42.686 42.059 0.077 0.000 1.212 140 L HN 0.467 nan 8.230 nan 0.000 0.451 141 D N 0.664 121.097 120.400 0.054 0.000 2.280 141 D HA 0.251 4.891 4.640 -0.000 0.000 0.243 141 D C 0.020 176.351 176.300 0.052 0.000 1.129 141 D CA 0.115 54.144 54.000 0.048 0.000 0.848 141 D CB 1.757 42.575 40.800 0.030 0.000 1.107 141 D HN 0.434 nan 8.370 nan 0.000 0.471 142 T N 1.907 116.494 114.554 0.055 0.000 2.849 142 T HA 0.321 4.671 4.350 -0.000 0.000 0.276 142 T C -1.363 173.356 174.700 0.032 0.000 0.971 142 T CA -1.603 60.528 62.100 0.052 0.000 0.949 142 T CB 1.133 70.035 68.868 0.057 0.000 1.093 142 T HN 0.130 nan 8.240 nan 0.000 0.545 143 P HA 0.168 nan 4.420 nan 0.000 0.214 143 P C 0.569 177.879 177.300 0.015 0.000 1.167 143 P CA 0.862 63.973 63.100 0.018 0.000 0.882 143 P CB 0.103 31.813 31.700 0.016 0.000 0.777 144 K N 0.035 120.444 120.400 0.016 0.000 2.942 144 K HA 0.136 4.456 4.320 -0.000 0.000 0.249 144 K C 0.950 177.556 176.600 0.009 0.000 0.911 144 K CA 0.446 56.739 56.287 0.011 0.000 1.100 144 K CB -0.982 31.524 32.500 0.010 0.000 0.952 144 K HN 0.244 nan 8.250 nan 0.000 0.467 145 G N 1.022 109.829 108.800 0.012 0.000 2.936 145 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.237 145 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.237 145 G C -1.435 173.475 174.900 0.018 0.000 1.403 145 G CA -0.380 44.726 45.100 0.010 0.000 1.011 145 G HN 0.189 nan 8.290 nan 0.000 0.568 146 K N 0.742 121.151 120.400 0.015 0.000 2.651 146 K HA 0.539 4.859 4.320 -0.000 0.000 0.259 146 K C -1.011 175.599 176.600 0.016 0.000 1.017 146 K CA -0.675 55.629 56.287 0.027 0.000 0.897 146 K CB 2.020 34.533 32.500 0.021 0.000 1.262 146 K HN 0.666 nan 8.250 nan 0.000 0.460 147 K N 1.597 122.032 120.400 0.058 0.000 2.154 147 K HA 0.242 4.562 4.320 -0.000 0.000 0.264 147 K C -0.406 176.179 176.600 -0.025 0.000 1.008 147 K CA -0.212 56.062 56.287 -0.023 0.000 0.937 147 K CB 0.867 33.413 32.500 0.076 0.000 1.002 147 K HN 0.481 nan 8.250 nan 0.000 0.469 148 E N 2.078 122.083 120.200 -0.325 0.000 2.224 148 E HA 0.313 4.663 4.350 -0.000 0.000 0.265 148 E C -1.318 175.038 176.600 -0.406 0.000 0.878 148 E CA -0.584 55.706 56.400 -0.183 0.000 0.759 148 E CB 1.223 30.858 29.700 -0.107 0.000 1.164 148 E HN 0.238 nan 8.360 nan 0.000 0.414 149 F N 0.893 120.829 119.950 -0.024 0.000 2.540 149 F HA 0.429 4.956 4.527 -0.000 0.000 0.317 149 F C 0.527 176.318 175.800 -0.014 0.000 1.104 149 F CA -0.977 57.014 58.000 -0.015 0.000 0.913 149 F CB 1.423 40.414 39.000 -0.014 0.000 1.170 149 F HN 0.135 nan 8.300 nan 0.000 0.450 150 R N 1.230 121.825 120.500 0.158 0.000 2.491 150 R HA 0.491 4.831 4.340 -0.000 0.000 0.283 150 R C -1.063 175.318 176.300 0.135 0.000 1.072 150 R CA -0.375 55.791 56.100 0.111 0.000 1.048 150 R CB 0.916 31.263 30.300 0.077 0.000 0.983 150 R HN 0.517 nan 8.270 nan 0.000 0.450 151 V N 5.504 125.475 119.914 0.094 0.000 2.408 151 V HA 0.100 4.220 4.120 -0.000 0.000 0.267 151 V C 0.079 176.216 176.094 0.073 0.000 1.047 151 V CA -0.267 62.078 62.300 0.075 0.000 0.937 151 V CB 1.390 33.251 31.823 0.064 0.000 0.999 151 V HN 0.504 nan 8.190 nan 0.000 0.472 152 V N 4.444 124.404 119.914 0.077 0.000 2.260 152 V HA 0.677 4.797 4.120 -0.000 0.000 0.262 152 V C 0.517 176.670 176.094 0.098 0.000 1.163 152 V CA -0.172 62.175 62.300 0.078 0.000 1.194 152 V CB -0.220 31.649 31.823 0.076 0.000 1.339 152 V HN 1.249 nan 8.190 nan 0.000 0.492 153 A N 2.934 125.808 122.820 0.090 0.000 2.348 153 A HA -0.122 4.198 4.320 -0.000 0.000 0.653 153 A C -0.156 177.504 177.584 0.126 0.000 0.215 153 A CA 0.113 52.211 52.037 0.103 0.000 0.165 153 A CB -1.247 17.888 19.000 0.224 0.000 3.786 153 A HN 0.818 nan 8.150 nan 0.000 0.522 154 I N 5.027 125.608 120.570 0.017 0.000 2.280 154 I HA 0.078 4.247 4.170 -0.000 0.000 0.287 154 I C 0.863 176.951 176.117 -0.048 0.000 1.121 154 I CA -0.000 61.300 61.300 0.001 0.000 1.798 154 I CB -0.524 37.468 38.000 -0.013 0.000 1.489 154 I HN 0.534 nan 8.210 nan 0.000 0.805 155 H N 4.046 123.120 119.070 0.007 0.000 2.819 155 H HA 0.420 4.976 4.556 -0.000 0.000 0.303 155 H C 0.836 176.166 175.328 0.003 0.000 1.058 155 H CA 0.744 56.795 56.048 0.005 0.000 1.471 155 H CB 0.874 30.639 29.762 0.005 0.000 1.480 155 H HN 0.732 nan 8.280 nan 0.000 0.517 156 G N 0.000 108.836 108.800 0.061 0.000 5.446 156 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 156 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 156 G CA 0.000 45.123 45.100 0.039 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925