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 3ab2_1_J DATA FIRST_RESID 3 DATA SEQUENCE EAVLTGVATD KSEAKVTVLG ISDKPGEAAK VFRALADAEI NIDMVLQNVS DATA SEQUENCE SVEDGTTDIT FTCPRSDGRR AMEILKKLQV XXNWTNVLYD DQVGKVSLVG DATA SEQUENCE AGMKSHPGVT AEFMEALRDV NVNIELISTS EIRISVLIRE DDLDAAARAL DATA SEQUENCE HEQF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.583 176.600 -0.028 0.000 1.382 3 E CA 0.000 56.355 56.400 -0.075 0.000 0.976 3 E CB 0.000 29.665 29.700 -0.058 0.000 0.812 4 A N 0.237 123.061 122.820 0.006 0.000 2.378 4 A HA 0.704 5.024 4.320 -0.000 0.000 0.293 4 A C -0.802 176.796 177.584 0.023 0.000 1.250 4 A CA -0.328 51.727 52.037 0.031 0.000 0.915 4 A CB 1.002 20.043 19.000 0.068 0.000 1.402 4 A HN 0.145 nan 8.150 nan 0.000 0.502 5 V N 0.082 120.010 119.914 0.022 0.000 2.340 5 V HA 0.488 4.608 4.120 -0.000 0.000 0.277 5 V C 0.050 176.155 176.094 0.019 0.000 1.017 5 V CA -0.237 62.074 62.300 0.018 0.000 0.820 5 V CB 0.481 32.311 31.823 0.011 0.000 1.028 5 V HN 1.008 nan 8.190 nan 0.000 0.436 6 L N 2.704 123.942 121.223 0.025 0.000 2.278 6 L HA 0.961 5.301 4.340 -0.000 0.000 0.287 6 L C 0.786 177.667 176.870 0.018 0.000 1.072 6 L CA 0.632 55.486 54.840 0.023 0.000 0.819 6 L CB 0.172 42.251 42.059 0.033 0.000 1.176 6 L HN 0.935 nan 8.230 nan 0.000 0.435 7 T N 0.810 115.372 114.554 0.012 0.000 3.630 7 T HA 0.748 5.098 4.350 -0.000 0.000 0.238 7 T C 0.596 175.303 174.700 0.011 0.000 1.195 7 T CA 0.165 62.273 62.100 0.013 0.000 1.433 7 T CB -0.316 68.559 68.868 0.011 0.000 0.940 7 T HN 2.550 nan 8.240 nan 0.000 0.641 8 G N -0.315 108.489 108.800 0.006 0.000 2.317 8 G HA2 0.508 4.468 3.960 -0.000 0.000 0.445 8 G HA3 0.508 4.468 3.960 -0.000 0.000 0.445 8 G C -1.696 173.189 174.900 -0.025 0.000 1.486 8 G CA 0.086 45.186 45.100 0.001 0.000 0.991 8 G HN 1.306 nan 8.290 nan 0.000 0.660 9 V N 0.403 120.289 119.914 -0.047 0.000 2.610 9 V HA 0.875 4.995 4.120 -0.000 0.000 0.298 9 V C 0.071 176.153 176.094 -0.019 0.000 1.067 9 V CA 0.594 62.849 62.300 -0.074 0.000 0.894 9 V CB 1.065 32.729 31.823 -0.265 0.000 1.015 9 V HN 2.535 nan 8.190 nan 0.000 0.432 10 A N 4.510 127.339 122.820 0.015 0.000 2.330 10 A HA 1.014 5.334 4.320 -0.000 0.000 0.329 10 A C 0.009 177.617 177.584 0.041 0.000 1.135 10 A CA -0.107 51.950 52.037 0.033 0.000 0.817 10 A CB 1.903 20.919 19.000 0.027 0.000 1.269 10 A HN 1.522 nan 8.150 nan 0.000 0.469 11 T N -1.024 113.556 114.554 0.043 0.000 2.881 11 T HA 0.614 4.964 4.350 -0.000 0.000 0.290 11 T C -1.517 173.202 174.700 0.033 0.000 1.000 11 T CA -0.548 61.577 62.100 0.041 0.000 0.978 11 T CB 1.577 70.472 68.868 0.045 0.000 0.997 11 T HN 0.577 nan 8.240 nan 0.000 0.443 12 D N 1.169 121.586 120.400 0.029 0.000 2.787 12 D HA 0.474 5.114 4.640 -0.000 0.000 0.246 12 D C 0.338 176.650 176.300 0.020 0.000 1.150 12 D CA -0.815 53.199 54.000 0.023 0.000 0.864 12 D CB 2.130 42.944 40.800 0.022 0.000 1.481 12 D HN 0.703 nan 8.370 nan 0.000 0.509 13 K N 0.246 120.656 120.400 0.017 0.000 2.438 13 K HA 0.183 4.503 4.320 -0.000 0.000 0.206 13 K C -0.005 176.602 176.600 0.011 0.000 1.081 13 K CA -0.081 56.214 56.287 0.013 0.000 1.053 13 K CB 0.372 32.879 32.500 0.012 0.000 0.908 13 K HN 0.102 nan 8.250 nan 0.000 0.556 14 S N 0.328 116.036 115.700 0.013 0.000 2.979 14 S HA 0.337 4.807 4.470 -0.000 0.000 0.210 14 S C -0.732 173.877 174.600 0.016 0.000 1.364 14 S CA -0.702 57.506 58.200 0.014 0.000 1.208 14 S CB -0.392 62.817 63.200 0.015 0.000 1.167 14 S HN 0.309 nan 8.310 nan 0.000 0.519 15 E N 0.128 120.335 120.200 0.013 0.000 2.390 15 E HA 0.676 5.026 4.350 -0.000 0.000 0.277 15 E C -1.235 175.365 176.600 0.000 0.000 0.939 15 E CA -0.922 55.486 56.400 0.014 0.000 0.769 15 E CB 2.389 32.099 29.700 0.017 0.000 1.251 15 E HN 0.485 nan 8.360 nan 0.000 0.450 16 A N 2.082 124.899 122.820 -0.005 0.000 2.337 16 A HA 0.606 4.926 4.320 -0.000 0.000 0.331 16 A C -0.868 176.669 177.584 -0.078 0.000 1.137 16 A CA -0.610 51.407 52.037 -0.033 0.000 0.807 16 A CB 1.392 20.377 19.000 -0.026 0.000 1.250 16 A HN 0.411 nan 8.150 nan 0.000 0.468 17 K N 1.579 121.907 120.400 -0.121 0.000 2.244 17 K HA 0.647 4.967 4.320 -0.000 0.000 0.260 17 K C -1.694 174.720 176.600 -0.311 0.000 0.951 17 K CA -0.314 55.849 56.287 -0.206 0.000 0.826 17 K CB 1.529 33.946 32.500 -0.139 0.000 1.108 17 K HN 0.450 nan 8.250 nan 0.000 0.433 18 V N 2.412 121.968 119.914 -0.597 0.000 2.680 18 V HA 0.453 4.573 4.120 -0.000 0.000 0.309 18 V C -0.730 175.003 176.094 -0.602 0.000 1.052 18 V CA -0.738 61.175 62.300 -0.645 0.000 0.908 18 V CB 2.173 33.456 31.823 -0.899 0.000 1.001 18 V HN 0.883 nan 8.190 nan 0.000 0.431 19 T N 2.838 117.195 114.554 -0.330 0.000 2.949 19 T HA 0.388 4.738 4.350 -0.000 0.000 0.300 19 T C -0.601 173.995 174.700 -0.174 0.000 0.988 19 T CA -0.348 61.623 62.100 -0.215 0.000 0.993 19 T CB 1.526 70.308 68.868 -0.143 0.000 0.984 19 T HN 0.322 nan 8.240 nan 0.000 0.442 20 V N 5.436 125.231 119.914 -0.199 0.000 2.339 20 V HA 0.294 4.414 4.120 -0.000 0.000 0.261 20 V C 0.379 176.365 176.094 -0.180 0.000 1.058 20 V CA -0.567 61.562 62.300 -0.285 0.000 0.897 20 V CB 0.100 31.560 31.823 -0.606 0.000 1.052 20 V HN 0.750 nan 8.190 nan 0.000 0.480 21 L N 3.899 125.078 121.223 -0.074 0.000 2.417 21 L HA 0.493 4.833 4.340 -0.000 0.000 0.268 21 L C 1.337 178.240 176.870 0.054 0.000 1.158 21 L CA 0.610 55.444 54.840 -0.010 0.000 0.819 21 L CB 0.807 42.873 42.059 0.013 0.000 1.112 21 L HN 0.865 nan 8.230 nan 0.000 0.458 22 G N 3.667 112.502 108.800 0.057 0.000 2.225 22 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.264 22 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.264 22 G C -0.223 174.775 174.900 0.163 0.000 1.060 22 G CA 0.026 45.187 45.100 0.102 0.000 0.833 22 G HN 0.571 nan 8.290 nan 0.000 0.498 23 I N 1.451 122.090 120.570 0.115 0.000 2.337 23 I HA 0.495 4.665 4.170 -0.000 0.000 0.291 23 I C 1.005 177.200 176.117 0.130 0.000 1.046 23 I CA -0.233 61.170 61.300 0.172 0.000 1.324 23 I CB 0.774 38.781 38.000 0.011 0.000 1.409 23 I HN 0.249 nan 8.210 nan 0.000 0.494 24 S N 5.243 121.035 115.700 0.153 0.000 2.546 24 S HA -0.091 4.379 4.470 -0.000 0.000 0.290 24 S C 0.195 174.843 174.600 0.079 0.000 1.290 24 S CA -0.232 58.025 58.200 0.095 0.000 1.069 24 S CB 0.134 63.384 63.200 0.082 0.000 0.846 24 S HN 0.697 nan 8.310 nan 0.000 0.495 25 D N 3.590 124.024 120.400 0.057 0.000 2.558 25 D HA 0.430 5.070 4.640 -0.000 0.000 0.221 25 D C 0.044 176.369 176.300 0.042 0.000 1.143 25 D CA 0.064 54.092 54.000 0.047 0.000 1.010 25 D CB -0.316 40.506 40.800 0.037 0.000 1.068 25 D HN 0.693 nan 8.370 nan 0.000 0.511 26 K N 2.212 122.641 120.400 0.048 0.000 2.443 26 K HA 0.670 4.990 4.320 -0.000 0.000 0.251 26 K C -2.828 173.799 176.600 0.044 0.000 0.972 26 K CA -1.538 54.773 56.287 0.040 0.000 0.833 26 K CB 0.305 32.827 32.500 0.036 0.000 1.317 26 K HN 0.201 nan 8.250 nan 0.000 0.441 27 P HA 0.284 nan 4.420 nan 0.000 0.267 27 P C 0.813 178.140 177.300 0.044 0.000 1.209 27 P CA 1.533 64.656 63.100 0.038 0.000 0.763 27 P CB 0.744 32.462 31.700 0.029 0.000 0.816 28 G N 3.095 111.927 108.800 0.054 0.000 2.253 28 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.209 28 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.209 28 G C 0.952 175.901 174.900 0.081 0.000 0.997 28 G CA -0.259 44.878 45.100 0.060 0.000 0.640 28 G HN 0.466 nan 8.290 nan 0.000 0.496 29 E N 0.789 121.044 120.200 0.091 0.000 2.107 29 E HA 0.099 4.449 4.350 -0.000 0.000 0.191 29 E C 2.814 179.482 176.600 0.114 0.000 0.982 29 E CA 1.335 57.812 56.400 0.127 0.000 0.809 29 E CB -0.454 29.330 29.700 0.140 0.000 0.756 29 E HN 0.780 nan 8.360 nan 0.000 0.459 30 A N 1.599 124.477 122.820 0.097 0.000 1.933 30 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 30 A C 2.420 180.104 177.584 0.167 0.000 1.175 30 A CA 1.861 53.967 52.037 0.115 0.000 0.628 30 A CB -0.488 18.621 19.000 0.182 0.000 0.814 30 A HN 0.256 nan 8.150 nan 0.000 0.444 31 A N -0.014 122.895 122.820 0.149 0.000 1.902 31 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 31 A C 2.074 179.723 177.584 0.108 0.000 1.181 31 A CA 1.786 53.909 52.037 0.143 0.000 0.623 31 A CB -0.441 18.615 19.000 0.094 0.000 0.818 31 A HN 0.544 nan 8.150 nan 0.000 0.443 32 K N -0.396 120.062 120.400 0.097 0.000 2.152 32 K HA -0.087 4.232 4.320 -0.000 0.000 0.206 32 K C 1.810 178.458 176.600 0.079 0.000 1.048 32 K CA 1.410 57.763 56.287 0.110 0.000 0.933 32 K CB -0.304 32.299 32.500 0.172 0.000 0.721 32 K HN 0.373 nan 8.250 nan 0.000 0.447 33 V N 0.294 120.174 119.914 -0.056 0.000 2.283 33 V HA -0.178 3.942 4.120 -0.000 0.000 0.243 33 V C 1.834 177.692 176.094 -0.394 0.000 1.039 33 V CA 1.624 63.726 62.300 -0.329 0.000 1.016 33 V CB -0.463 30.916 31.823 -0.740 0.000 0.650 33 V HN 0.134 nan 8.190 nan 0.000 0.449 34 F N 0.229 120.111 119.950 -0.113 0.000 2.456 34 F HA 0.064 4.591 4.527 -0.000 0.000 0.298 34 F C 2.432 178.175 175.800 -0.096 0.000 1.104 34 F CA 0.902 58.808 58.000 -0.157 0.000 1.435 34 F CB -0.453 38.459 39.000 -0.147 0.000 1.078 34 F HN 0.033 nan 8.300 nan 0.000 0.546 35 R N 1.336 121.896 120.500 0.099 0.000 2.090 35 R HA 0.022 4.362 4.340 -0.000 0.000 0.228 35 R C 2.112 178.432 176.300 0.034 0.000 1.110 35 R CA 1.498 57.634 56.100 0.061 0.000 0.973 35 R CB -1.019 29.315 30.300 0.057 0.000 0.869 35 R HN 0.136 nan 8.270 nan 0.000 0.440 36 A N 0.422 123.257 122.820 0.025 0.000 1.972 36 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 36 A C 2.210 179.796 177.584 0.004 0.000 1.169 36 A CA 1.389 53.440 52.037 0.024 0.000 0.635 36 A CB -0.511 18.518 19.000 0.049 0.000 0.810 36 A HN 0.351 nan 8.150 nan 0.000 0.446 37 L N -1.023 120.181 121.223 -0.031 0.000 2.072 37 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 37 L C 3.102 179.968 176.870 -0.007 0.000 1.079 37 L CA 0.915 55.730 54.840 -0.043 0.000 0.752 37 L CB -0.551 41.428 42.059 -0.133 0.000 0.906 37 L HN 0.403 nan 8.230 nan 0.000 0.436 38 A N -0.460 122.366 122.820 0.010 0.000 1.883 38 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 38 A C 0.824 178.415 177.584 0.012 0.000 1.186 38 A CA 1.405 53.450 52.037 0.013 0.000 0.624 38 A CB -0.654 18.358 19.000 0.021 0.000 0.822 38 A HN 0.310 nan 8.150 nan 0.000 0.444 39 D N -0.284 120.125 120.400 0.015 0.000 2.489 39 D HA 0.466 5.106 4.640 -0.000 0.000 0.237 39 D C 0.589 176.899 176.300 0.016 0.000 1.212 39 D CA 1.168 55.177 54.000 0.015 0.000 1.058 39 D CB 0.322 41.133 40.800 0.018 0.000 1.098 39 D HN 0.521 nan 8.370 nan 0.000 0.509 40 A N 1.162 123.991 122.820 0.014 0.000 2.431 40 A HA 0.290 4.610 4.320 -0.000 0.000 0.220 40 A C 1.061 178.655 177.584 0.016 0.000 2.883 40 A CA 0.811 52.858 52.037 0.017 0.000 1.564 40 A CB -1.351 17.661 19.000 0.020 0.000 0.160 40 A HN 0.645 nan 8.150 nan 0.000 0.543 41 E N -0.613 119.595 120.200 0.013 0.000 2.868 41 E HA -0.177 4.173 4.350 -0.000 0.000 0.278 41 E C -0.041 176.569 176.600 0.016 0.000 1.009 41 E CA 1.313 57.720 56.400 0.012 0.000 0.856 41 E CB -2.938 26.770 29.700 0.013 0.000 1.428 41 E HN 1.396 nan 8.360 nan 0.000 0.423 42 I N 1.324 121.903 120.570 0.016 0.000 2.396 42 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 42 I C 0.811 176.938 176.117 0.016 0.000 1.056 42 I CA -0.358 60.956 61.300 0.024 0.000 1.365 42 I CB 1.016 39.030 38.000 0.023 0.000 1.407 42 I HN 0.501 nan 8.210 nan 0.000 0.509 43 N N 8.144 126.861 118.700 0.029 0.000 2.699 43 N HA 0.177 4.917 4.740 -0.000 0.000 0.232 43 N C -0.371 175.164 175.510 0.042 0.000 1.027 43 N CA -0.527 52.536 53.050 0.021 0.000 0.920 43 N CB 0.828 39.326 38.487 0.018 0.000 1.148 43 N HN 0.490 nan 8.380 nan 0.000 0.509 44 I N 0.882 121.474 120.570 0.036 0.000 2.612 44 I HA 0.319 4.489 4.170 -0.000 0.000 0.295 44 I C 0.346 176.496 176.117 0.055 0.000 1.011 44 I CA -0.067 61.288 61.300 0.091 0.000 1.326 44 I CB 1.550 39.609 38.000 0.098 0.000 1.427 44 I HN 0.492 nan 8.210 nan 0.000 0.537 45 D N 4.106 124.558 120.400 0.087 0.000 3.032 45 D HA 0.143 4.783 4.640 -0.000 0.000 0.280 45 D C 0.611 176.940 176.300 0.047 0.000 1.381 45 D CA 0.602 54.630 54.000 0.046 0.000 1.068 45 D CB 0.565 41.392 40.800 0.044 0.000 1.148 45 D HN 0.580 nan 8.370 nan 0.000 0.401 46 M N 0.766 120.416 119.600 0.084 0.000 2.247 46 M HA 0.324 4.804 4.480 -0.000 0.000 0.326 46 M C -0.646 175.737 176.300 0.138 0.000 1.134 46 M CA -0.329 55.018 55.300 0.078 0.000 1.136 46 M CB 2.245 34.884 32.600 0.064 0.000 1.454 46 M HN -0.143 nan 8.290 nan 0.000 0.467 47 V N 3.679 123.654 119.914 0.102 0.000 2.653 47 V HA 0.358 4.478 4.120 -0.000 0.000 0.298 47 V C -1.116 175.038 176.094 0.099 0.000 1.097 47 V CA -0.789 61.604 62.300 0.155 0.000 0.908 47 V CB 2.054 33.925 31.823 0.080 0.000 1.024 47 V HN 0.562 nan 8.190 nan 0.000 0.435 48 L N 4.623 125.911 121.223 0.108 0.000 2.319 48 L HA 0.641 4.981 4.340 -0.000 0.000 0.281 48 L C -0.287 176.622 176.870 0.064 0.000 1.005 48 L CA -0.004 54.872 54.840 0.060 0.000 0.828 48 L CB 1.521 43.599 42.059 0.033 0.000 1.227 48 L HN 0.810 nan 8.230 nan 0.000 0.415 49 Q N 3.339 123.170 119.800 0.052 0.000 2.294 49 Q HA 0.319 4.659 4.340 -0.000 0.000 0.264 49 Q C -1.110 174.906 176.000 0.026 0.000 0.992 49 Q CA -0.441 55.388 55.803 0.043 0.000 0.747 49 Q CB 2.318 31.092 28.738 0.061 0.000 1.262 49 Q HN 0.618 nan 8.270 nan 0.000 0.452 50 N N 1.221 119.931 118.700 0.017 0.000 2.448 50 N HA 0.327 5.067 4.740 -0.000 0.000 0.274 50 N C -0.263 175.255 175.510 0.013 0.000 1.239 50 N CA -0.188 52.869 53.050 0.012 0.000 0.982 50 N CB 1.221 39.712 38.487 0.007 0.000 1.199 50 N HN 0.461 nan 8.380 nan 0.000 0.576 51 V N -0.473 119.447 119.914 0.011 0.000 2.963 51 V HA 0.348 4.468 4.120 -0.000 0.000 0.306 51 V C 0.628 176.730 176.094 0.013 0.000 1.077 51 V CA -0.772 61.535 62.300 0.012 0.000 1.124 51 V CB 0.174 32.003 31.823 0.009 0.000 0.987 51 V HN 0.692 nan 8.190 nan 0.000 0.487 52 S N 2.460 118.169 115.700 0.016 0.000 2.617 52 S HA 0.406 4.876 4.470 -0.000 0.000 0.269 52 S C 0.294 174.903 174.600 0.015 0.000 1.292 52 S CA 0.089 58.300 58.200 0.018 0.000 1.010 52 S CB 1.199 64.412 63.200 0.022 0.000 0.944 52 S HN 1.576 nan 8.310 nan 0.000 0.536 53 S N 0.775 116.484 115.700 0.016 0.000 2.564 53 S HA 0.173 4.643 4.470 -0.000 0.000 0.278 53 S C 1.062 175.670 174.600 0.013 0.000 1.333 53 S CA -0.815 57.393 58.200 0.013 0.000 1.048 53 S CB 0.296 63.504 63.200 0.014 0.000 0.900 53 S HN 0.608 nan 8.310 nan 0.000 0.505 54 V N 4.329 124.250 119.914 0.011 0.000 2.515 54 V HA -0.021 4.099 4.120 -0.000 0.000 0.250 54 V C 2.900 179.001 176.094 0.011 0.000 1.058 54 V CA 2.406 64.712 62.300 0.010 0.000 1.064 54 V CB -1.670 30.158 31.823 0.008 0.000 0.675 54 V HN 0.980 nan 8.190 nan 0.000 0.461 55 E N 0.495 120.701 120.200 0.010 0.000 2.008 55 E HA -0.257 4.093 4.350 -0.000 0.000 0.191 55 E C 1.816 178.423 176.600 0.013 0.000 0.986 55 E CA 1.626 58.032 56.400 0.010 0.000 0.807 55 E CB -0.770 28.935 29.700 0.009 0.000 0.766 55 E HN 0.672 nan 8.360 nan 0.000 0.450 56 D N -0.905 119.504 120.400 0.015 0.000 2.077 56 D HA 0.152 4.792 4.640 -0.000 0.000 0.196 56 D C 1.650 177.962 176.300 0.020 0.000 0.986 56 D CA 2.466 56.477 54.000 0.018 0.000 0.829 56 D CB -0.283 40.530 40.800 0.021 0.000 0.983 56 D HN 0.808 nan 8.370 nan 0.000 0.453 57 G N -0.479 108.334 108.800 0.021 0.000 2.159 57 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.227 57 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.227 57 G C 0.457 175.375 174.900 0.031 0.000 0.986 57 G CA 0.704 45.818 45.100 0.023 0.000 0.651 57 G HN 0.663 nan 8.290 nan 0.000 0.523 58 T N -2.171 112.403 114.554 0.032 0.000 2.910 58 T HA 0.885 5.235 4.350 -0.000 0.000 0.287 58 T C -0.028 174.692 174.700 0.033 0.000 1.050 58 T CA 0.433 62.558 62.100 0.041 0.000 1.011 58 T CB 2.879 71.778 68.868 0.052 0.000 1.195 58 T HN 0.728 nan 8.240 nan 0.000 0.540 59 T N -0.078 114.495 114.554 0.033 0.000 2.647 59 T HA 0.617 4.967 4.350 -0.000 0.000 0.295 59 T C -1.757 172.947 174.700 0.007 0.000 1.126 59 T CA -0.932 61.179 62.100 0.019 0.000 1.040 59 T CB 1.341 70.220 68.868 0.019 0.000 1.472 59 T HN 0.729 nan 8.240 nan 0.000 0.500 60 D N 0.267 120.663 120.400 -0.006 0.000 2.457 60 D HA 0.610 5.250 4.640 -0.000 0.000 0.240 60 D C -0.771 175.512 176.300 -0.029 0.000 1.041 60 D CA -0.426 53.556 54.000 -0.031 0.000 0.861 60 D CB 1.851 42.634 40.800 -0.029 0.000 1.394 60 D HN 0.408 nan 8.370 nan 0.000 0.473 61 I N 1.065 121.598 120.570 -0.061 0.000 2.389 61 I HA 0.283 4.453 4.170 -0.000 0.000 0.288 61 I C 0.147 176.266 176.117 0.003 0.000 0.999 61 I CA -0.585 60.709 61.300 -0.010 0.000 1.129 61 I CB 1.908 39.877 38.000 -0.051 0.000 1.288 61 I HN 0.281 nan 8.210 nan 0.000 0.444 62 T N 3.649 118.233 114.554 0.050 0.000 2.863 62 T HA 0.800 5.150 4.350 -0.000 0.000 0.285 62 T C -0.714 174.062 174.700 0.127 0.000 1.009 62 T CA -0.586 61.503 62.100 -0.018 0.000 0.989 62 T CB 1.741 70.558 68.868 -0.085 0.000 1.004 62 T HN 0.412 nan 8.240 nan 0.000 0.455 63 F N -0.639 119.321 119.950 0.017 0.000 2.650 63 F HA 0.854 5.381 4.527 0.000 0.000 0.320 63 F C -0.478 175.341 175.800 0.031 0.000 1.091 63 F CA -1.086 56.950 58.000 0.060 0.000 0.962 63 F CB 1.502 40.591 39.000 0.147 0.000 1.363 63 F HN 0.762 nan 8.300 nan 0.000 0.482 64 T N -0.298 114.391 114.554 0.226 0.000 2.812 64 T HA 0.690 5.040 4.350 -0.000 0.000 0.282 64 T C -0.564 174.254 174.700 0.197 0.000 0.990 64 T CA -0.622 61.546 62.100 0.113 0.000 0.960 64 T CB 0.553 69.454 68.868 0.054 0.000 0.948 64 T HN 1.314 nan 8.240 nan 0.000 0.438 65 C N 1.458 120.859 119.300 0.168 0.000 2.771 65 C HA 0.917 5.376 4.460 -0.000 0.000 0.333 65 C C -2.778 172.261 174.990 0.081 0.000 1.267 65 C CA -2.645 56.463 59.018 0.149 0.000 1.721 65 C CB 0.942 28.805 27.740 0.204 0.000 2.222 65 C HN 0.627 nan 8.230 nan 0.000 0.485 66 P HA 0.160 nan 4.420 nan 0.000 0.266 66 P C 0.667 177.990 177.300 0.038 0.000 1.193 66 P CA 0.258 63.384 63.100 0.043 0.000 0.770 66 P CB 0.388 32.110 31.700 0.037 0.000 0.836 67 R N 1.619 122.134 120.500 0.025 0.000 2.159 67 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 67 R C 1.840 178.152 176.300 0.021 0.000 1.131 67 R CA 1.769 57.879 56.100 0.018 0.000 0.982 67 R CB -0.438 29.869 30.300 0.012 0.000 0.868 67 R HN 0.421 nan 8.270 nan 0.000 0.453 68 S N -0.076 115.638 115.700 0.023 0.000 2.383 68 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 68 S C 1.694 176.311 174.600 0.029 0.000 1.030 68 S CA 1.772 59.986 58.200 0.023 0.000 1.002 68 S CB -0.349 62.864 63.200 0.022 0.000 0.829 68 S HN 0.756 nan 8.310 nan 0.000 0.467 69 D N 0.274 120.697 120.400 0.039 0.000 2.340 69 D HA 0.428 5.068 4.640 -0.000 0.000 0.217 69 D C 1.680 178.017 176.300 0.061 0.000 1.081 69 D CA 0.558 54.589 54.000 0.051 0.000 0.842 69 D CB -0.715 40.122 40.800 0.062 0.000 0.934 69 D HN 0.446 nan 8.370 nan 0.000 0.511 70 G N 0.250 109.076 108.800 0.043 0.000 2.432 70 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 70 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 70 G C 1.839 176.752 174.900 0.022 0.000 1.135 70 G CA 0.526 45.643 45.100 0.028 0.000 0.767 70 G HN 0.437 nan 8.290 nan 0.000 0.550 71 R N -0.464 120.050 120.500 0.024 0.000 2.066 71 R HA 0.143 4.483 4.340 -0.000 0.000 0.224 71 R C 2.573 178.894 176.300 0.035 0.000 1.122 71 R CA 0.468 56.581 56.100 0.022 0.000 0.974 71 R CB -0.284 30.027 30.300 0.018 0.000 0.871 71 R HN 0.203 nan 8.270 nan 0.000 0.435 72 R N 0.925 121.450 120.500 0.041 0.000 2.152 72 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 72 R C 1.999 178.337 176.300 0.062 0.000 1.117 72 R CA 1.133 57.260 56.100 0.046 0.000 0.981 72 R CB -0.105 30.220 30.300 0.041 0.000 0.870 72 R HN 0.177 nan 8.270 nan 0.000 0.451 73 A N 0.478 123.349 122.820 0.085 0.000 2.019 73 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 73 A C 2.018 179.671 177.584 0.115 0.000 1.164 73 A CA 1.068 53.183 52.037 0.130 0.000 0.644 73 A CB -0.229 18.909 19.000 0.229 0.000 0.805 73 A HN 0.229 nan 8.150 nan 0.000 0.449 74 M N -0.796 118.851 119.600 0.077 0.000 2.123 74 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 74 M C 2.509 178.853 176.300 0.073 0.000 1.069 74 M CA 1.857 57.197 55.300 0.065 0.000 1.133 74 M CB -1.606 31.018 32.600 0.040 0.000 1.356 74 M HN 0.648 nan 8.290 nan 0.000 0.415 75 E N 0.783 121.019 120.200 0.060 0.000 2.097 75 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 75 E C 2.141 178.781 176.600 0.067 0.000 1.000 75 E CA 2.560 58.993 56.400 0.056 0.000 0.804 75 E CB -1.757 27.968 29.700 0.043 0.000 0.740 75 E HN 0.520 nan 8.360 nan 0.000 0.454 76 I N 0.595 121.208 120.570 0.071 0.000 2.179 76 I HA 0.227 4.397 4.170 -0.000 0.000 0.242 76 I C 3.231 179.422 176.117 0.124 0.000 1.088 76 I CA 2.992 64.339 61.300 0.078 0.000 1.357 76 I CB -1.561 36.475 38.000 0.061 0.000 1.051 76 I HN 0.764 nan 8.210 nan 0.000 0.409 77 L N 0.510 121.822 121.223 0.147 0.000 2.023 77 L HA 0.093 4.433 4.340 -0.000 0.000 0.205 77 L C 3.022 180.093 176.870 0.335 0.000 1.073 77 L CA 3.130 58.126 54.840 0.259 0.000 0.745 77 L CB -2.166 39.967 42.059 0.124 0.000 0.900 77 L HN 0.781 nan 8.230 nan 0.000 0.435 78 K N 0.440 120.960 120.400 0.199 0.000 2.152 78 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 78 K C 2.532 179.191 176.600 0.099 0.000 1.048 78 K CA 2.771 59.150 56.287 0.154 0.000 0.933 78 K CB -1.532 31.024 32.500 0.094 0.000 0.721 78 K HN 0.918 nan 8.250 nan 0.000 0.447 79 K N -0.106 120.344 120.400 0.082 0.000 2.103 79 K HA 0.411 4.731 4.320 -0.000 0.000 0.204 79 K C 2.644 179.247 176.600 0.004 0.000 1.052 79 K CA 1.629 57.938 56.287 0.037 0.000 0.945 79 K CB -1.324 31.198 32.500 0.036 0.000 0.722 79 K HN 0.910 nan 8.250 nan 0.000 0.443 80 L N 0.737 121.977 121.223 0.029 0.000 2.492 80 L HA 0.160 4.500 4.340 -0.000 0.000 0.223 80 L C 2.414 179.074 176.870 -0.351 0.000 1.132 80 L CA 1.930 56.726 54.840 -0.072 0.000 0.850 80 L CB -1.139 40.958 42.059 0.063 0.000 0.966 80 L HN 0.707 nan 8.230 nan 0.000 0.454 81 Q N 0.202 119.825 119.800 -0.296 0.000 2.084 81 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 81 Q C 1.379 177.164 176.000 -0.357 0.000 0.978 81 Q CA 1.705 57.218 55.803 -0.484 0.000 0.844 81 Q CB -0.322 28.391 28.738 -0.042 0.000 0.898 81 Q HN 0.708 nan 8.270 nan 0.000 0.426 86 W N 2.635 123.929 121.300 -0.009 0.000 2.253 86 W HA 0.290 4.950 4.660 -0.000 0.000 0.348 86 W C 1.576 178.092 176.519 -0.006 0.000 1.229 86 W CA -0.075 57.266 57.345 -0.008 0.000 1.335 86 W CB -0.674 28.780 29.460 -0.010 0.000 1.165 86 W HN 0.268 nan 8.180 nan 0.000 0.631 87 T N -1.972 112.722 114.554 0.234 0.000 2.851 87 T HA -0.064 4.286 4.350 -0.000 0.000 0.262 87 T C 0.468 175.245 174.700 0.129 0.000 1.043 87 T CA 0.997 63.173 62.100 0.127 0.000 1.140 87 T CB 0.068 68.989 68.868 0.088 0.000 0.872 87 T HN 0.359 nan 8.240 nan 0.000 0.446 88 N N -0.754 118.041 118.700 0.159 0.000 2.710 88 N HA 0.496 5.236 4.740 -0.000 0.000 0.257 88 N C -2.278 173.296 175.510 0.106 0.000 1.327 88 N CA -0.480 52.639 53.050 0.116 0.000 0.861 88 N CB 2.558 41.081 38.487 0.061 0.000 1.532 88 N HN 0.115 nan 8.380 nan 0.000 0.499 89 V N 2.084 122.044 119.914 0.075 0.000 2.623 89 V HA 0.561 4.681 4.120 -0.000 0.000 0.304 89 V C -0.761 175.329 176.094 -0.007 0.000 1.054 89 V CA -0.764 61.549 62.300 0.023 0.000 0.882 89 V CB 2.019 33.882 31.823 0.067 0.000 1.002 89 V HN 0.437 nan 8.190 nan 0.000 0.424 90 L N 4.222 125.414 121.223 -0.051 0.000 2.341 90 L HA 0.795 5.135 4.340 -0.000 0.000 0.267 90 L C -0.027 176.788 176.870 -0.091 0.000 1.009 90 L CA -0.390 54.416 54.840 -0.057 0.000 0.819 90 L CB 1.672 43.696 42.059 -0.059 0.000 1.323 90 L HN 0.886 nan 8.230 nan 0.000 0.425 91 Y N -0.365 119.892 120.300 -0.072 0.000 2.562 91 Y HA 0.733 5.283 4.550 -0.000 0.000 0.343 91 Y C -0.793 175.063 175.900 -0.074 0.000 1.025 91 Y CA -1.184 56.865 58.100 -0.085 0.000 1.082 91 Y CB 1.795 40.225 38.460 -0.051 0.000 1.264 91 Y HN 0.619 nan 8.280 nan 0.000 0.478 92 D N 1.263 121.614 120.400 -0.082 0.000 2.319 92 D HA 0.152 4.792 4.640 -0.000 0.000 0.237 92 D C -0.638 175.632 176.300 -0.051 0.000 1.353 92 D CA -0.087 53.876 54.000 -0.062 0.000 0.992 92 D CB 0.716 41.473 40.800 -0.071 0.000 1.368 92 D HN 0.656 nan 8.370 nan 0.000 0.564 93 D N 2.015 122.395 120.400 -0.033 0.000 2.336 93 D HA -0.013 4.627 4.640 -0.000 0.000 0.228 93 D C -0.052 176.239 176.300 -0.016 0.000 1.120 93 D CA 0.040 54.026 54.000 -0.022 0.000 0.839 93 D CB 0.204 40.995 40.800 -0.014 0.000 0.932 93 D HN 0.435 nan 8.370 nan 0.000 0.509 94 Q N 0.573 120.362 119.800 -0.018 0.000 2.333 94 Q HA 0.303 4.643 4.340 -0.000 0.000 0.365 94 Q C -1.000 174.993 176.000 -0.013 0.000 0.882 94 Q CA -0.276 55.519 55.803 -0.012 0.000 1.124 94 Q CB 2.021 30.752 28.738 -0.011 0.000 1.345 94 Q HN 0.056 nan 8.270 nan 0.000 0.409 95 V N -0.404 119.501 119.914 -0.014 0.000 2.881 95 V HA 0.934 5.054 4.120 -0.000 0.000 0.316 95 V C -0.372 175.720 176.094 -0.003 0.000 1.070 95 V CA -0.481 61.812 62.300 -0.012 0.000 0.976 95 V CB 1.919 33.729 31.823 -0.021 0.000 1.038 95 V HN 0.395 nan 8.190 nan 0.000 0.446 96 G N 3.327 112.129 108.800 0.003 0.000 2.638 96 G HA2 0.564 4.524 3.960 -0.000 0.000 0.302 96 G HA3 0.564 4.524 3.960 -0.000 0.000 0.302 96 G C -1.639 173.272 174.900 0.018 0.000 1.365 96 G CA -0.720 44.387 45.100 0.011 0.000 0.987 96 G HN 0.802 nan 8.290 nan 0.000 0.495 97 K N 0.531 120.945 120.400 0.024 0.000 2.164 97 K HA 0.690 5.010 4.320 -0.000 0.000 0.258 97 K C -1.293 175.335 176.600 0.046 0.000 0.951 97 K CA -0.723 55.584 56.287 0.033 0.000 0.844 97 K CB 2.247 34.764 32.500 0.027 0.000 1.099 97 K HN 0.400 nan 8.250 nan 0.000 0.435 98 V N 3.059 123.016 119.914 0.072 0.000 2.577 98 V HA 0.522 4.642 4.120 -0.000 0.000 0.303 98 V C -1.427 174.758 176.094 0.152 0.000 1.042 98 V CA -0.195 62.164 62.300 0.097 0.000 0.872 98 V CB 1.927 33.805 31.823 0.092 0.000 0.998 98 V HN 0.895 nan 8.190 nan 0.000 0.423 99 S N 6.144 121.912 115.700 0.115 0.000 2.638 99 S HA 0.820 5.290 4.470 -0.000 0.000 0.302 99 S C -1.093 173.579 174.600 0.120 0.000 1.096 99 S CA -0.599 57.653 58.200 0.086 0.000 0.953 99 S CB 1.830 65.043 63.200 0.022 0.000 1.107 99 S HN 0.921 nan 8.310 nan 0.000 0.503 100 L N 2.403 123.665 121.223 0.064 0.000 2.388 100 L HA 0.577 4.917 4.340 -0.000 0.000 0.267 100 L C -1.274 175.593 176.870 -0.005 0.000 0.995 100 L CA -0.482 54.398 54.840 0.067 0.000 0.864 100 L CB 0.864 43.023 42.059 0.168 0.000 1.216 100 L HN 0.444 nan 8.230 nan 0.000 0.430 101 V N 4.849 124.762 119.914 -0.002 0.000 2.546 101 V HA 0.953 5.073 4.120 -0.000 0.000 0.284 101 V C 0.844 176.935 176.094 -0.005 0.000 1.050 101 V CA 0.497 62.791 62.300 -0.010 0.000 0.981 101 V CB 0.529 32.350 31.823 -0.004 0.000 0.990 101 V HN 0.989 nan 8.190 nan 0.000 0.474 102 G N 2.317 111.111 108.800 -0.010 0.000 2.450 102 G HA2 0.779 4.739 3.960 -0.000 0.000 0.273 102 G HA3 0.779 4.739 3.960 -0.000 0.000 0.273 102 G C -1.404 173.493 174.900 -0.005 0.000 1.221 102 G CA 0.051 45.150 45.100 -0.003 0.000 0.900 102 G HN 1.353 nan 8.290 nan 0.000 0.483 103 A N -1.858 120.961 122.820 -0.000 0.000 2.512 103 A HA 0.782 5.102 4.320 -0.000 0.000 0.294 103 A C 0.335 177.922 177.584 0.006 0.000 1.054 103 A CA 0.812 52.848 52.037 -0.001 0.000 0.756 103 A CB 0.838 19.838 19.000 -0.001 0.000 1.293 103 A HN 2.701 nan 8.150 nan 0.000 0.395 104 G N 1.683 110.486 108.800 0.005 0.000 2.270 104 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.224 104 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.224 104 G C 0.538 175.453 174.900 0.025 0.000 1.079 104 G CA 0.279 45.387 45.100 0.014 0.000 0.807 104 G HN 0.785 nan 8.290 nan 0.000 0.492 105 M N -0.488 119.116 119.600 0.007 0.000 2.492 105 M HA 0.092 4.572 4.480 -0.000 0.000 0.262 105 M C 2.255 178.555 176.300 -0.000 0.000 1.090 105 M CA 1.287 56.587 55.300 -0.001 0.000 1.110 105 M CB -0.439 32.141 32.600 -0.034 0.000 1.407 105 M HN 0.451 nan 8.290 nan 0.000 0.470 106 K N 0.690 121.091 120.400 0.003 0.000 2.031 106 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 106 K C 2.030 178.645 176.600 0.025 0.000 1.049 106 K CA 1.427 57.716 56.287 0.003 0.000 0.939 106 K CB 0.210 32.710 32.500 -0.000 0.000 0.717 106 K HN 0.116 nan 8.250 nan 0.000 0.438 107 S N -0.325 115.399 115.700 0.041 0.000 2.400 107 S HA -0.162 4.308 4.470 -0.000 0.000 0.232 107 S C 0.485 175.161 174.600 0.126 0.000 1.025 107 S CA 1.084 59.320 58.200 0.060 0.000 0.993 107 S CB -0.286 62.941 63.200 0.045 0.000 0.808 107 S HN 0.375 nan 8.310 nan 0.000 0.478 108 H N 1.466 120.533 119.070 -0.004 0.000 2.786 108 H HA 0.321 4.876 4.556 -0.000 0.000 0.284 108 H C -2.148 173.179 175.328 -0.001 0.000 1.104 108 H CA -2.462 53.586 56.048 -0.000 0.000 1.339 108 H CB 1.233 30.996 29.762 0.003 0.000 1.427 108 H HN -0.070 nan 8.280 nan 0.000 0.497 109 P HA -0.030 nan 4.420 nan 0.000 0.226 109 P C 1.543 178.649 177.300 -0.323 0.000 1.153 109 P CA 0.989 63.979 63.100 -0.184 0.000 0.777 109 P CB 0.170 31.812 31.700 -0.097 0.000 0.794 110 G N 0.933 109.298 108.800 -0.725 0.000 2.503 110 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.221 110 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.221 110 G C 1.634 176.342 174.900 -0.321 0.000 1.131 110 G CA 0.921 45.639 45.100 -0.636 0.000 0.756 110 G HN 0.201 nan 8.290 nan 0.000 0.572 111 V N 0.716 120.456 119.914 -0.290 0.000 2.295 111 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 111 V C 3.118 179.208 176.094 -0.007 0.000 1.049 111 V CA 2.360 64.627 62.300 -0.056 0.000 1.024 111 V CB -0.946 30.876 31.823 -0.002 0.000 0.648 111 V HN 0.397 nan 8.190 nan 0.000 0.447 112 T N 0.226 114.745 114.554 -0.058 0.000 2.821 112 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 112 T C 2.031 176.747 174.700 0.027 0.000 1.046 112 T CA 1.456 63.537 62.100 -0.032 0.000 1.139 112 T CB -0.326 68.498 68.868 -0.073 0.000 0.871 112 T HN 0.562 nan 8.240 nan 0.000 0.454 113 A N 1.592 124.403 122.820 -0.016 0.000 1.898 113 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 113 A C 2.178 179.782 177.584 0.033 0.000 1.181 113 A CA 1.358 53.395 52.037 0.002 0.000 0.620 113 A CB -0.462 18.517 19.000 -0.034 0.000 0.819 113 A HN 0.519 nan 8.150 nan 0.000 0.442 114 E N -1.425 118.793 120.200 0.029 0.000 2.153 114 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 114 E C 1.685 178.325 176.600 0.068 0.000 0.988 114 E CA 1.100 57.524 56.400 0.040 0.000 0.811 114 E CB -0.236 29.485 29.700 0.036 0.000 0.746 114 E HN 0.711 nan 8.360 nan 0.000 0.466 115 F N 0.927 120.857 119.950 -0.033 0.000 2.102 115 F HA -0.230 4.297 4.527 0.000 0.000 0.298 115 F C 2.129 177.915 175.800 -0.024 0.000 1.105 115 F CA 1.225 59.207 58.000 -0.029 0.000 1.239 115 F CB 0.101 39.081 39.000 -0.033 0.000 0.991 115 F HN -0.029 nan 8.300 nan 0.000 0.474 116 M N -0.018 119.725 119.600 0.237 0.000 2.254 116 M HA -0.130 4.350 4.480 -0.000 0.000 0.265 116 M C 1.953 178.264 176.300 0.017 0.000 1.066 116 M CA 1.396 56.772 55.300 0.127 0.000 1.123 116 M CB -1.280 31.392 32.600 0.120 0.000 1.388 116 M HN 0.259 nan 8.290 nan 0.000 0.425 117 E N 0.349 120.555 120.200 0.010 0.000 2.152 117 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 117 E C 2.140 178.713 176.600 -0.046 0.000 0.983 117 E CA 1.012 57.404 56.400 -0.013 0.000 0.818 117 E CB -0.017 29.681 29.700 -0.003 0.000 0.758 117 E HN 0.473 nan 8.360 nan 0.000 0.467 118 A N 1.376 124.146 122.820 -0.084 0.000 1.855 118 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 118 A C 2.614 180.113 177.584 -0.140 0.000 1.191 118 A CA 1.834 53.799 52.037 -0.120 0.000 0.613 118 A CB -1.266 17.629 19.000 -0.176 0.000 0.829 118 A HN 0.265 nan 8.150 nan 0.000 0.442 119 L N 0.128 121.231 121.223 -0.201 0.000 2.141 119 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 119 L C 2.631 179.451 176.870 -0.083 0.000 1.094 119 L CA 2.717 57.459 54.840 -0.165 0.000 0.763 119 L CB -1.680 40.258 42.059 -0.201 0.000 0.908 119 L HN 0.672 nan 8.230 nan 0.000 0.437 120 R N -0.433 120.031 120.500 -0.060 0.000 2.080 120 R HA -0.224 4.116 4.340 -0.000 0.000 0.236 120 R C 2.074 178.355 176.300 -0.032 0.000 1.137 120 R CA 2.125 58.205 56.100 -0.033 0.000 0.943 120 R CB -0.587 29.701 30.300 -0.020 0.000 0.846 120 R HN 0.651 nan 8.270 nan 0.000 0.431 121 D N 0.235 120.613 120.400 -0.036 0.000 2.264 121 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 121 D C 1.614 177.896 176.300 -0.029 0.000 0.966 121 D CA 1.257 55.240 54.000 -0.029 0.000 0.864 121 D CB 0.167 40.950 40.800 -0.027 0.000 0.933 121 D HN 0.354 nan 8.370 nan 0.000 0.499 122 V N -1.814 118.076 119.914 -0.039 0.000 3.633 122 V HA 0.167 4.287 4.120 -0.000 0.000 0.283 122 V C 0.260 176.337 176.094 -0.029 0.000 1.305 122 V CA -0.224 62.055 62.300 -0.034 0.000 1.153 122 V CB -1.141 30.656 31.823 -0.042 0.000 0.950 122 V HN 0.019 nan 8.190 nan 0.000 0.432 123 N N -0.345 118.339 118.700 -0.027 0.000 2.610 123 N HA -0.190 4.550 4.740 -0.000 0.000 0.271 123 N C -0.882 174.616 175.510 -0.020 0.000 1.146 123 N CA 0.972 54.010 53.050 -0.020 0.000 0.711 123 N CB -1.024 37.454 38.487 -0.015 0.000 0.883 123 N HN 0.722 nan 8.380 nan 0.000 0.548 124 V N 2.693 122.593 119.914 -0.024 0.000 2.577 124 V HA 0.459 4.579 4.120 -0.000 0.000 0.303 124 V C -0.169 175.918 176.094 -0.012 0.000 1.042 124 V CA -1.024 61.264 62.300 -0.020 0.000 0.872 124 V CB 1.724 33.529 31.823 -0.030 0.000 0.998 124 V HN 0.532 nan 8.190 nan 0.000 0.423 125 N N 6.182 124.879 118.700 -0.005 0.000 2.497 125 N HA 0.242 4.982 4.740 -0.000 0.000 0.271 125 N C -0.624 174.892 175.510 0.011 0.000 1.142 125 N CA -0.515 52.536 53.050 0.002 0.000 0.965 125 N CB 0.748 39.235 38.487 0.001 0.000 1.077 125 N HN 0.575 nan 8.380 nan 0.000 0.462 126 I N 3.933 124.516 120.570 0.021 0.000 2.282 126 I HA 0.073 4.243 4.170 -0.000 0.000 0.290 126 I C 1.281 177.413 176.117 0.026 0.000 1.090 126 I CA 0.052 61.374 61.300 0.038 0.000 1.231 126 I CB 0.544 38.581 38.000 0.063 0.000 1.434 126 I HN 0.641 nan 8.210 nan 0.000 0.487 127 E N 4.032 124.243 120.200 0.019 0.000 2.046 127 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 127 E C -0.204 176.399 176.600 0.005 0.000 0.982 127 E CA 1.052 57.456 56.400 0.007 0.000 0.800 127 E CB 0.307 30.006 29.700 -0.001 0.000 0.756 127 E HN 0.368 nan 8.360 nan 0.000 0.449 128 L N -0.087 121.143 121.223 0.010 0.000 2.350 128 L HA 0.481 4.821 4.340 -0.000 0.000 0.260 128 L C -0.772 176.105 176.870 0.012 0.000 1.015 128 L CA -0.497 54.347 54.840 0.006 0.000 0.821 128 L CB 2.160 44.218 42.059 -0.002 0.000 1.370 128 L HN -0.069 nan 8.230 nan 0.000 0.416 129 I N 0.160 120.730 120.570 -0.000 0.000 2.686 129 I HA 0.579 4.749 4.170 -0.000 0.000 0.295 129 I C -0.779 175.321 176.117 -0.029 0.000 1.114 129 I CA -0.470 60.821 61.300 -0.016 0.000 1.038 129 I CB 2.232 40.220 38.000 -0.019 0.000 1.238 129 I HN 0.433 nan 8.210 nan 0.000 0.420 130 S N 3.327 118.997 115.700 -0.050 0.000 2.511 130 S HA 0.463 4.933 4.470 -0.000 0.000 0.233 130 S C -0.554 173.999 174.600 -0.078 0.000 1.104 130 S CA -0.465 57.706 58.200 -0.049 0.000 1.129 130 S CB 0.735 63.918 63.200 -0.028 0.000 1.159 130 S HN 0.812 nan 8.310 nan 0.000 0.451 131 T N 0.890 115.392 114.554 -0.087 0.000 2.940 131 T HA 0.947 5.297 4.350 -0.000 0.000 0.288 131 T C -0.052 174.600 174.700 -0.079 0.000 1.045 131 T CA -0.332 61.702 62.100 -0.110 0.000 1.018 131 T CB 1.716 70.497 68.868 -0.145 0.000 1.151 131 T HN 1.017 nan 8.240 nan 0.000 0.529 132 S N -0.568 115.084 115.700 -0.080 0.000 2.703 132 S HA 0.377 4.847 4.470 -0.000 0.000 0.273 132 S C 0.389 174.955 174.600 -0.056 0.000 1.178 132 S CA -0.974 57.191 58.200 -0.058 0.000 0.838 132 S CB 0.818 63.990 63.200 -0.046 0.000 1.178 132 S HN 0.735 nan 8.310 nan 0.000 0.494 133 E N 0.007 120.183 120.200 -0.040 0.000 2.401 133 E HA -0.070 4.280 4.350 -0.000 0.000 0.199 133 E C 1.396 177.978 176.600 -0.031 0.000 1.023 133 E CA 1.570 57.951 56.400 -0.031 0.000 0.859 133 E CB -0.626 29.062 29.700 -0.020 0.000 0.780 133 E HN 0.653 nan 8.360 nan 0.000 0.523 134 I N -2.064 118.485 120.570 -0.036 0.000 3.939 134 I HA 0.151 4.321 4.170 -0.000 0.000 0.313 134 I C 0.570 176.662 176.117 -0.042 0.000 1.274 134 I CA -0.160 61.122 61.300 -0.031 0.000 1.301 134 I CB 0.524 38.509 38.000 -0.024 0.000 1.105 134 I HN -0.166 nan 8.210 nan 0.000 0.427 135 R N 0.693 121.156 120.500 -0.062 0.000 2.710 135 R HA 0.686 5.026 4.340 -0.000 0.000 0.270 135 R C -1.714 174.500 176.300 -0.144 0.000 1.021 135 R CA -0.854 55.195 56.100 -0.085 0.000 0.889 135 R CB 1.184 31.446 30.300 -0.063 0.000 1.243 135 R HN 0.098 nan 8.270 nan 0.000 0.464 136 I N 2.234 122.670 120.570 -0.225 0.000 2.502 136 I HA 0.243 4.413 4.170 -0.000 0.000 0.276 136 I C -0.678 175.201 176.117 -0.395 0.000 1.057 136 I CA -0.594 60.462 61.300 -0.407 0.000 1.163 136 I CB 1.900 39.454 38.000 -0.743 0.000 1.288 136 I HN 0.594 nan 8.210 nan 0.000 0.479 137 S N 4.779 120.353 115.700 -0.211 0.000 2.541 137 S HA 0.736 5.206 4.470 -0.000 0.000 0.283 137 S C -0.136 174.427 174.600 -0.062 0.000 1.196 137 S CA -0.610 57.534 58.200 -0.093 0.000 1.062 137 S CB 1.989 65.163 63.200 -0.044 0.000 1.009 137 S HN 0.425 nan 8.310 nan 0.000 0.502 138 V N 0.925 120.863 119.914 0.041 0.000 3.114 138 V HA 0.660 4.780 4.120 -0.000 0.000 0.308 138 V C -1.295 174.840 176.094 0.068 0.000 1.168 138 V CA -1.112 61.232 62.300 0.073 0.000 1.015 138 V CB 1.514 33.444 31.823 0.179 0.000 1.050 138 V HN 0.723 nan 8.190 nan 0.000 0.433 139 L N 4.073 125.324 121.223 0.045 0.000 2.313 139 L HA 0.756 5.096 4.340 -0.000 0.000 0.283 139 L C -0.178 176.709 176.870 0.028 0.000 1.013 139 L CA -0.502 54.355 54.840 0.029 0.000 0.816 139 L CB 1.523 43.588 42.059 0.009 0.000 1.236 139 L HN 0.859 nan 8.230 nan 0.000 0.419 140 I N -1.012 119.572 120.570 0.023 0.000 3.595 140 I HA 0.633 4.803 4.170 -0.000 0.000 0.289 140 I C -0.258 175.862 176.117 0.005 0.000 1.145 140 I CA -1.341 59.968 61.300 0.015 0.000 1.071 140 I CB 1.325 39.334 38.000 0.015 0.000 1.364 140 I HN 0.390 nan 8.210 nan 0.000 0.486 141 R N 1.608 122.109 120.500 0.001 0.000 2.543 141 R HA 0.106 4.446 4.340 -0.000 0.000 0.277 141 R C 0.948 177.248 176.300 0.000 0.000 1.074 141 R CA 0.096 56.195 56.100 -0.002 0.000 1.076 141 R CB 0.600 30.897 30.300 -0.004 0.000 0.993 141 R HN 0.834 nan 8.270 nan 0.000 0.459 142 E N 1.282 121.482 120.200 -0.001 0.000 2.097 142 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 142 E C -0.260 176.341 176.600 0.002 0.000 1.000 142 E CA 1.530 57.931 56.400 0.001 0.000 0.804 142 E CB 0.256 29.955 29.700 -0.000 0.000 0.740 142 E HN 0.418 nan 8.360 nan 0.000 0.454 143 D N 0.335 120.735 120.400 -0.000 0.000 2.352 143 D HA 0.018 4.658 4.640 -0.000 0.000 0.236 143 D C -0.403 175.896 176.300 -0.002 0.000 1.148 143 D CA 0.291 54.290 54.000 -0.001 0.000 0.844 143 D CB 0.254 41.053 40.800 -0.002 0.000 0.933 143 D HN 0.140 nan 8.370 nan 0.000 0.507 144 D N -0.794 119.605 120.400 -0.002 0.000 2.479 144 D HA 0.152 4.792 4.640 -0.000 0.000 0.218 144 D C 1.938 178.236 176.300 -0.004 0.000 1.177 144 D CA -0.113 53.884 54.000 -0.005 0.000 0.830 144 D CB 0.576 41.371 40.800 -0.007 0.000 1.014 144 D HN 0.121 nan 8.370 nan 0.000 0.503 145 L N 0.600 121.825 121.223 0.003 0.000 2.072 145 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 145 L C 2.472 179.349 176.870 0.012 0.000 1.079 145 L CA 1.895 56.740 54.840 0.010 0.000 0.752 145 L CB -0.678 41.390 42.059 0.016 0.000 0.906 145 L HN 0.107 nan 8.230 nan 0.000 0.436 146 D N 0.124 120.530 120.400 0.010 0.000 2.097 146 D HA -0.095 4.545 4.640 -0.000 0.000 0.195 146 D C 2.226 178.531 176.300 0.007 0.000 0.989 146 D CA 1.478 55.485 54.000 0.012 0.000 0.827 146 D CB -0.409 40.393 40.800 0.004 0.000 0.966 146 D HN 0.417 nan 8.370 nan 0.000 0.456 147 A N 0.254 123.071 122.820 -0.004 0.000 1.933 147 A HA 0.331 4.651 4.320 -0.000 0.000 0.218 147 A C 2.711 180.279 177.584 -0.026 0.000 1.175 147 A CA 2.420 54.449 52.037 -0.014 0.000 0.628 147 A CB -0.589 18.401 19.000 -0.018 0.000 0.814 147 A HN 0.870 nan 8.150 nan 0.000 0.444 148 A N -0.075 122.726 122.820 -0.033 0.000 1.840 148 A HA 0.244 4.564 4.320 -0.000 0.000 0.214 148 A C 2.547 180.091 177.584 -0.067 0.000 1.198 148 A CA 1.937 53.931 52.037 -0.072 0.000 0.608 148 A CB -1.201 17.760 19.000 -0.064 0.000 0.839 148 A HN 1.032 nan 8.150 nan 0.000 0.443 149 A N -0.384 122.433 122.820 -0.004 0.000 1.883 149 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 149 A C 2.506 180.187 177.584 0.161 0.000 1.186 149 A CA 3.258 55.330 52.037 0.059 0.000 0.624 149 A CB -1.157 17.922 19.000 0.132 0.000 0.822 149 A HN 0.794 nan 8.150 nan 0.000 0.444 150 R N -0.769 119.805 120.500 0.124 0.000 2.103 150 R HA 0.034 4.374 4.340 -0.000 0.000 0.242 150 R C 2.561 178.903 176.300 0.070 0.000 1.142 150 R CA 2.510 58.673 56.100 0.105 0.000 0.960 150 R CB -1.756 28.562 30.300 0.030 0.000 0.858 150 R HN 1.028 nan 8.270 nan 0.000 0.439 151 A N 0.296 123.118 122.820 0.002 0.000 1.930 151 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 151 A C 2.366 179.913 177.584 -0.061 0.000 1.175 151 A CA 1.432 53.447 52.037 -0.038 0.000 0.627 151 A CB -0.188 18.764 19.000 -0.079 0.000 0.815 151 A HN 0.381 nan 8.150 nan 0.000 0.443 152 L N -0.831 120.329 121.223 -0.105 0.000 2.027 152 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 152 L C 2.284 179.104 176.870 -0.084 0.000 1.074 152 L CA 2.110 56.862 54.840 -0.147 0.000 0.745 152 L CB -1.375 40.554 42.059 -0.217 0.000 0.898 152 L HN 0.518 nan 8.230 nan 0.000 0.433 153 H N -0.518 118.537 119.070 -0.026 0.000 2.319 153 H HA -0.162 4.394 4.556 0.000 0.000 0.299 153 H C 2.208 177.531 175.328 -0.009 0.000 1.092 153 H CA 2.054 58.097 56.048 -0.008 0.000 1.302 153 H CB -0.016 29.741 29.762 -0.008 0.000 1.373 153 H HN 0.493 nan 8.280 nan 0.000 0.497 154 E N 0.952 121.219 120.200 0.111 0.000 2.268 154 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 154 E C 1.403 178.021 176.600 0.030 0.000 0.995 154 E CA 1.124 57.557 56.400 0.054 0.000 0.836 154 E CB -0.327 29.391 29.700 0.029 0.000 0.763 154 E HN 0.576 nan 8.360 nan 0.000 0.491 155 Q N -1.350 118.459 119.800 0.016 0.000 2.819 155 Q HA 0.505 4.845 4.340 -0.000 0.000 0.392 155 Q C -0.591 175.421 176.000 0.021 0.000 1.088 155 Q CA -0.235 55.574 55.803 0.011 0.000 1.062 155 Q CB -0.528 28.205 28.738 -0.007 0.000 1.369 155 Q HN 0.570 nan 8.270 nan 0.000 0.434 156 F N 0.000 119.969 119.950 0.032 0.000 2.286 156 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 156 F CA 0.000 58.022 58.000 0.036 0.000 1.383 156 F CB 0.000 39.015 39.000 0.024 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574