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 2ide_1_J DATA FIRST_RESID 9 DATA SEQUENCE GRPRMVDVTE KPETFRTATA EAFVELTEEA LSALEKGGVG KGDPLVVAQL DATA SEQUENCE AGILAAKKTA DLIPLCHPLP LTGVEVRVEL LKAEKRVRIE ATVKTKAETG DATA SEQUENCE VEMEAMTACA VAALTVYDML KAASKGLVIS QVRLLHKAGG KSGEWRRE 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.894 174.900 -0.009 0.000 0.946 9 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 10 R N 0.850 121.345 120.500 -0.010 0.000 2.531 10 R HA 0.659 4.999 4.340 0.000 0.000 0.273 10 R C -2.507 173.784 176.300 -0.014 0.000 1.070 10 R CA -1.110 54.983 56.100 -0.012 0.000 1.112 10 R CB -0.137 30.157 30.300 -0.011 0.000 1.049 10 R HN -0.094 nan 8.270 nan 0.000 0.508 11 P HA 0.068 nan 4.420 nan 0.000 0.268 11 P C -1.156 176.128 177.300 -0.026 0.000 1.208 11 P CA -0.193 62.893 63.100 -0.022 0.000 0.777 11 P CB 0.501 32.186 31.700 -0.024 0.000 0.875 12 R N 0.539 121.019 120.500 -0.033 0.000 2.687 12 R HA 0.494 4.834 4.340 0.000 0.000 0.265 12 R C -1.285 174.979 176.300 -0.061 0.000 1.048 12 R CA -0.913 55.164 56.100 -0.039 0.000 0.884 12 R CB 0.802 31.088 30.300 -0.023 0.000 1.258 12 R HN 0.340 nan 8.270 nan 0.000 0.469 13 M N 3.537 123.084 119.600 -0.089 0.000 2.151 13 M HA 0.214 4.694 4.480 0.000 0.000 0.349 13 M C -0.670 175.586 176.300 -0.072 0.000 1.284 13 M CA -0.782 54.410 55.300 -0.180 0.000 1.173 13 M CB 1.101 33.530 32.600 -0.285 0.000 1.469 13 M HN 0.551 nan 8.290 nan 0.000 0.439 14 V N 4.416 124.338 119.914 0.013 0.000 2.780 14 V HA -0.167 3.953 4.120 0.000 0.000 0.301 14 V C 0.493 176.698 176.094 0.186 0.000 1.168 14 V CA 0.807 63.169 62.300 0.104 0.000 1.305 14 V CB -0.198 31.705 31.823 0.134 0.000 0.858 14 V HN 0.735 nan 8.190 nan 0.000 0.502 15 D N 4.453 124.913 120.400 0.099 0.000 2.338 15 D HA 0.216 4.856 4.640 0.000 0.000 0.255 15 D C 0.486 176.820 176.300 0.058 0.000 1.237 15 D CA -0.087 53.965 54.000 0.087 0.000 0.883 15 D CB 1.267 42.092 40.800 0.042 0.000 1.087 15 D HN 0.431 nan 8.370 nan 0.000 0.485 16 V N 1.282 121.224 119.914 0.046 0.000 3.070 16 V HA 0.158 4.278 4.120 0.000 0.000 0.345 16 V C 1.515 177.592 176.094 -0.029 0.000 1.403 16 V CA -0.218 62.063 62.300 -0.033 0.000 1.155 16 V CB -0.043 31.689 31.823 -0.152 0.000 1.140 16 V HN 0.370 nan 8.190 nan 0.000 0.505 17 T N 1.457 116.011 114.554 0.001 0.000 2.699 17 T HA -0.201 4.149 4.350 0.000 0.000 0.268 17 T C 1.377 176.071 174.700 -0.011 0.000 1.036 17 T CA 2.576 64.676 62.100 -0.000 0.000 1.147 17 T CB -0.184 68.690 68.868 0.010 0.000 0.862 17 T HN 0.743 nan 8.240 nan 0.000 0.446 18 E N 0.280 120.472 120.200 -0.013 0.000 2.444 18 E HA 0.120 4.470 4.350 0.000 0.000 0.191 18 E C 0.106 176.691 176.600 -0.024 0.000 1.041 18 E CA -0.046 56.344 56.400 -0.016 0.000 0.883 18 E CB 0.338 30.031 29.700 -0.012 0.000 1.024 18 E HN 0.421 nan 8.360 nan 0.000 0.470 19 K N 2.693 123.074 120.400 -0.032 0.000 2.218 19 K HA 0.197 4.517 4.320 0.000 0.000 0.276 19 K C -2.232 174.341 176.600 -0.045 0.000 1.022 19 K CA -1.726 54.537 56.287 -0.040 0.000 0.946 19 K CB 0.594 33.062 32.500 -0.052 0.000 1.000 19 K HN -0.043 nan 8.250 nan 0.000 0.468 20 P HA 0.032 nan 4.420 nan 0.000 0.271 20 P C -0.995 176.266 177.300 -0.065 0.000 1.218 20 P CA -0.069 62.997 63.100 -0.056 0.000 0.780 20 P CB 0.627 32.291 31.700 -0.060 0.000 0.901 21 E N 0.931 121.089 120.200 -0.070 0.000 2.129 21 E HA 0.249 4.599 4.350 0.000 0.000 0.283 21 E C 0.316 176.845 176.600 -0.118 0.000 1.080 21 E CA -0.133 56.225 56.400 -0.070 0.000 0.867 21 E CB 0.477 30.147 29.700 -0.050 0.000 1.056 21 E HN 0.484 nan 8.360 nan 0.000 0.404 22 T N -0.276 114.218 114.554 -0.100 0.000 2.926 22 T HA 0.446 4.796 4.350 0.000 0.000 0.289 22 T C -0.099 174.591 174.700 -0.016 0.000 1.054 22 T CA -0.854 61.151 62.100 -0.158 0.000 1.015 22 T CB 0.603 69.411 68.868 -0.100 0.000 1.167 22 T HN 0.225 nan 8.240 nan 0.000 0.526 23 F N 1.284 121.236 119.950 0.002 0.000 2.506 23 F HA 0.419 4.946 4.527 0.000 0.000 0.371 23 F C 1.378 177.185 175.800 0.012 0.000 1.078 23 F CA -0.807 57.198 58.000 0.009 0.000 1.195 23 F CB 0.628 39.637 39.000 0.015 0.000 1.099 23 F HN 0.252 nan 8.300 nan 0.000 0.548 24 R N 1.520 122.144 120.500 0.206 0.000 2.740 24 R HA 0.578 4.918 4.340 0.000 0.000 0.282 24 R C -0.678 175.678 176.300 0.095 0.000 0.969 24 R CA -0.847 55.322 56.100 0.115 0.000 0.918 24 R CB 2.430 32.769 30.300 0.065 0.000 1.175 24 R HN 0.534 nan 8.270 nan 0.000 0.464 25 T N 0.206 114.814 114.554 0.089 0.000 2.916 25 T HA 0.782 5.132 4.350 0.000 0.000 0.305 25 T C -1.850 172.911 174.700 0.102 0.000 1.119 25 T CA -0.485 61.675 62.100 0.101 0.000 1.008 25 T CB 1.661 70.615 68.868 0.144 0.000 1.129 25 T HN 0.684 nan 8.240 nan 0.000 0.480 26 A N 2.435 125.320 122.820 0.108 0.000 2.520 26 A HA 0.764 5.084 4.320 0.000 0.000 0.298 26 A C -0.675 176.986 177.584 0.128 0.000 1.051 26 A CA -0.672 51.430 52.037 0.109 0.000 0.690 26 A CB 1.920 20.950 19.000 0.050 0.000 1.281 26 A HN 0.767 nan 8.150 nan 0.000 0.402 27 T N 1.081 115.737 114.554 0.170 0.000 2.881 27 T HA 0.770 5.120 4.350 0.000 0.000 0.290 27 T C -0.157 174.617 174.700 0.125 0.000 1.000 27 T CA 0.237 62.417 62.100 0.133 0.000 0.978 27 T CB 1.594 70.549 68.868 0.144 0.000 0.997 27 T HN 1.604 nan 8.240 nan 0.000 0.443 28 A N 2.825 125.688 122.820 0.072 0.000 2.486 28 A HA 0.988 5.308 4.320 0.000 0.000 0.289 28 A C -0.966 176.624 177.584 0.011 0.000 1.176 28 A CA -0.942 51.132 52.037 0.061 0.000 0.757 28 A CB 1.615 20.640 19.000 0.042 0.000 1.337 28 A HN 0.896 nan 8.150 nan 0.000 0.423 29 E N -0.892 119.302 120.200 -0.010 0.000 2.433 29 E HA 0.785 5.135 4.350 0.000 0.000 0.278 29 E C -0.865 175.644 176.600 -0.153 0.000 0.976 29 E CA -0.808 55.518 56.400 -0.123 0.000 0.793 29 E CB 2.014 31.621 29.700 -0.155 0.000 1.311 29 E HN 1.531 nan 8.360 nan 0.000 0.460 30 A N 0.960 123.572 122.820 -0.346 0.000 2.609 30 A HA 0.762 5.082 4.320 0.000 0.000 0.291 30 A C -1.894 175.381 177.584 -0.516 0.000 1.096 30 A CA -0.808 51.090 52.037 -0.231 0.000 0.684 30 A CB 1.049 19.999 19.000 -0.082 0.000 1.282 30 A HN 0.456 nan 8.150 nan 0.000 0.412 31 F N -0.440 119.526 119.950 0.025 0.000 2.603 31 F HA 0.678 5.205 4.527 -0.000 0.000 0.317 31 F C -0.210 175.609 175.800 0.031 0.000 1.066 31 F CA -0.807 57.209 58.000 0.027 0.000 0.941 31 F CB 2.605 41.619 39.000 0.024 0.000 1.291 31 F HN 0.308 nan 8.300 nan 0.000 0.472 32 V N 1.457 121.507 119.914 0.226 0.000 2.443 32 V HA 0.301 4.421 4.120 0.000 0.000 0.293 32 V C -0.670 175.514 176.094 0.149 0.000 1.021 32 V CA -0.982 61.412 62.300 0.158 0.000 0.848 32 V CB 1.519 33.417 31.823 0.125 0.000 0.998 32 V HN 0.688 nan 8.190 nan 0.000 0.424 33 E N 5.023 125.296 120.200 0.122 0.000 2.259 33 E HA 0.540 4.891 4.350 0.000 0.000 0.281 33 E C -0.956 175.690 176.600 0.077 0.000 1.027 33 E CA -0.366 56.086 56.400 0.086 0.000 0.838 33 E CB 1.555 31.289 29.700 0.057 0.000 1.066 33 E HN 0.496 nan 8.360 nan 0.000 0.401 34 L N 2.021 123.280 121.223 0.061 0.000 2.344 34 L HA 0.416 4.756 4.340 0.000 0.000 0.272 34 L C 0.695 177.586 176.870 0.035 0.000 1.035 34 L CA -0.884 53.985 54.840 0.048 0.000 0.807 34 L CB 1.438 43.522 42.059 0.042 0.000 1.237 34 L HN 0.588 nan 8.230 nan 0.000 0.442 35 T N -3.061 111.510 114.554 0.029 0.000 2.912 35 T HA 0.266 4.616 4.350 0.000 0.000 0.280 35 T C 0.808 175.516 174.700 0.014 0.000 0.989 35 T CA -0.770 61.343 62.100 0.021 0.000 0.995 35 T CB 1.416 70.295 68.868 0.018 0.000 1.077 35 T HN 0.649 nan 8.240 nan 0.000 0.531 36 E N 0.698 120.904 120.200 0.011 0.000 2.070 36 E HA -0.225 4.125 4.350 0.000 0.000 0.197 36 E C 1.971 178.574 176.600 0.005 0.000 1.004 36 E CA 1.760 58.165 56.400 0.008 0.000 0.805 36 E CB -0.240 29.464 29.700 0.006 0.000 0.744 36 E HN 0.770 nan 8.360 nan 0.000 0.451 37 E N 1.063 121.264 120.200 0.003 0.000 2.058 37 E HA -0.189 4.161 4.350 0.000 0.000 0.194 37 E C 1.997 178.594 176.600 -0.005 0.000 0.997 37 E CA 1.351 57.750 56.400 -0.002 0.000 0.801 37 E CB -0.348 29.349 29.700 -0.004 0.000 0.746 37 E HN 0.335 nan 8.360 nan 0.000 0.450 38 A N 0.984 123.802 122.820 -0.003 0.000 1.902 38 A HA -0.123 4.197 4.320 0.000 0.000 0.217 38 A C 2.210 179.794 177.584 0.001 0.000 1.181 38 A CA 1.045 53.079 52.037 -0.006 0.000 0.623 38 A CB -0.700 18.299 19.000 -0.000 0.000 0.818 38 A HN 0.261 nan 8.150 nan 0.000 0.443 39 L N -0.437 120.791 121.223 0.008 0.000 2.017 39 L HA -0.183 4.157 4.340 0.000 0.000 0.208 39 L C 2.888 179.761 176.870 0.005 0.000 1.073 39 L CA 2.023 56.869 54.840 0.010 0.000 0.745 39 L CB -0.383 41.684 42.059 0.013 0.000 0.894 39 L HN 0.542 nan 8.230 nan 0.000 0.432 40 S N -0.494 115.208 115.700 0.003 0.000 2.353 40 S HA -0.234 4.236 4.470 0.000 0.000 0.222 40 S C 2.107 176.706 174.600 -0.002 0.000 1.035 40 S CA 1.512 59.712 58.200 0.000 0.000 1.025 40 S CB -0.233 62.966 63.200 -0.001 0.000 0.902 40 S HN 0.561 nan 8.310 nan 0.000 0.440 41 A N 1.648 124.465 122.820 -0.006 0.000 1.908 41 A HA -0.008 4.312 4.320 0.000 0.000 0.218 41 A C 2.347 179.927 177.584 -0.007 0.000 1.181 41 A CA 1.606 53.637 52.037 -0.009 0.000 0.627 41 A CB -1.010 17.980 19.000 -0.016 0.000 0.818 41 A HN 0.602 nan 8.150 nan 0.000 0.445 42 L N -0.489 120.732 121.223 -0.004 0.000 1.989 42 L HA -0.238 4.102 4.340 0.000 0.000 0.211 42 L C 2.573 179.443 176.870 0.001 0.000 1.071 42 L CA 2.179 57.018 54.840 -0.001 0.000 0.749 42 L CB -0.502 41.560 42.059 0.005 0.000 0.890 42 L HN 0.537 nan 8.230 nan 0.000 0.431 43 E N -0.494 119.707 120.200 0.002 0.000 2.265 43 E HA -0.225 4.125 4.350 0.000 0.000 0.196 43 E C 1.628 178.229 176.600 0.000 0.000 0.996 43 E CA 0.791 57.193 56.400 0.003 0.000 0.832 43 E CB 0.078 29.780 29.700 0.004 0.000 0.756 43 E HN 0.448 nan 8.360 nan 0.000 0.491 44 K N -0.639 119.760 120.400 -0.002 0.000 2.404 44 K HA 0.081 4.401 4.320 0.000 0.000 0.194 44 K C 0.818 177.416 176.600 -0.004 0.000 1.023 44 K CA 0.475 56.760 56.287 -0.003 0.000 1.094 44 K CB 0.936 33.434 32.500 -0.004 0.000 0.841 44 K HN 0.227 nan 8.250 nan 0.000 0.523 45 G N 0.529 109.327 108.800 -0.004 0.000 2.179 45 G HA2 -0.156 3.804 3.960 0.000 0.000 0.220 45 G HA3 -0.156 3.804 3.960 0.000 0.000 0.220 45 G C 0.375 175.271 174.900 -0.007 0.000 0.990 45 G CA -0.183 44.915 45.100 -0.004 0.000 0.646 45 G HN 0.678 nan 8.290 nan 0.000 0.517 46 G N -2.192 106.603 108.800 -0.009 0.000 2.362 46 G HA2 0.290 4.250 3.960 0.000 0.000 0.517 46 G HA3 0.290 4.250 3.960 0.000 0.000 0.517 46 G C 0.684 175.573 174.900 -0.017 0.000 1.256 46 G CA 1.066 46.158 45.100 -0.014 0.000 1.027 46 G HN 1.755 nan 8.290 nan 0.000 0.491 47 V N -2.453 117.447 119.914 -0.023 0.000 3.542 47 V HA 0.628 4.748 4.120 0.000 0.000 0.296 47 V C 1.652 177.734 176.094 -0.020 0.000 1.364 47 V CA 1.430 63.716 62.300 -0.025 0.000 1.118 47 V CB -0.131 31.671 31.823 -0.036 0.000 0.972 47 V HN 2.996 nan 8.190 nan 0.000 0.430 48 G N 0.915 109.705 108.800 -0.016 0.000 2.168 48 G HA2 -0.209 3.751 3.960 0.000 0.000 0.197 48 G HA3 -0.209 3.751 3.960 0.000 0.000 0.197 48 G C 0.581 175.473 174.900 -0.012 0.000 0.997 48 G CA 0.271 45.363 45.100 -0.013 0.000 0.658 48 G HN 0.508 nan 8.290 nan 0.000 0.513 49 K N 0.160 120.551 120.400 -0.015 0.000 2.361 49 K HA 0.496 4.816 4.320 0.000 0.000 0.194 49 K C 1.179 177.774 176.600 -0.010 0.000 1.032 49 K CA 0.650 56.930 56.287 -0.013 0.000 1.048 49 K CB 0.872 33.361 32.500 -0.017 0.000 0.842 49 K HN 1.310 nan 8.250 nan 0.000 0.526 50 G N 1.338 110.133 108.800 -0.009 0.000 2.354 50 G HA2 -0.164 3.796 3.960 0.000 0.000 0.582 50 G HA3 -0.164 3.796 3.960 0.000 0.000 0.582 50 G C -1.876 173.019 174.900 -0.007 0.000 1.316 50 G CA -0.977 44.119 45.100 -0.007 0.000 0.995 50 G HN 0.079 nan 8.290 nan 0.000 0.573 51 D N 0.835 121.233 120.400 -0.005 0.000 2.363 51 D HA 0.272 4.912 4.640 0.000 0.000 0.263 51 D C -0.776 175.522 176.300 -0.003 0.000 1.258 51 D CA -1.168 52.830 54.000 -0.004 0.000 0.907 51 D CB 1.411 42.209 40.800 -0.002 0.000 1.107 51 D HN -0.013 nan 8.370 nan 0.000 0.495 52 P HA -0.143 nan 4.420 nan 0.000 0.215 52 P C 1.633 178.935 177.300 0.003 0.000 1.157 52 P CA 1.045 64.145 63.100 -0.001 0.000 0.874 52 P CB 0.219 31.918 31.700 -0.003 0.000 0.790 53 L N -1.684 119.541 121.223 0.003 0.000 2.093 53 L HA -0.107 4.233 4.340 0.000 0.000 0.208 53 L C 2.347 179.217 176.870 0.000 0.000 1.085 53 L CA 1.138 55.980 54.840 0.002 0.000 0.755 53 L CB -1.150 40.911 42.059 0.002 0.000 0.904 53 L HN -0.120 nan 8.230 nan 0.000 0.435 54 V N -0.425 119.488 119.914 -0.000 0.000 2.307 54 V HA -0.208 3.912 4.120 0.000 0.000 0.245 54 V C 2.478 178.572 176.094 -0.000 0.000 1.045 54 V CA 1.402 63.702 62.300 -0.001 0.000 1.024 54 V CB -0.155 31.667 31.823 -0.001 0.000 0.651 54 V HN 0.177 nan 8.190 nan 0.000 0.449 55 V N 0.412 120.327 119.914 0.001 0.000 2.343 55 V HA -0.236 3.884 4.120 0.000 0.000 0.247 55 V C 2.696 178.792 176.094 0.005 0.000 1.051 55 V CA 1.962 64.264 62.300 0.003 0.000 1.036 55 V CB -1.142 30.683 31.823 0.003 0.000 0.654 55 V HN 0.551 nan 8.190 nan 0.000 0.451 56 A N -0.829 121.995 122.820 0.006 0.000 1.933 56 A HA -0.256 4.064 4.320 0.000 0.000 0.218 56 A C 2.263 179.848 177.584 0.001 0.000 1.175 56 A CA 1.797 53.839 52.037 0.008 0.000 0.628 56 A CB -0.509 18.497 19.000 0.011 0.000 0.814 56 A HN 0.501 nan 8.150 nan 0.000 0.444 57 Q N -0.177 119.621 119.800 -0.002 0.000 2.084 57 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 57 Q C 2.024 178.022 176.000 -0.004 0.000 0.978 57 Q CA 1.468 57.267 55.803 -0.006 0.000 0.844 57 Q CB -0.226 28.508 28.738 -0.007 0.000 0.898 57 Q HN 0.697 nan 8.270 nan 0.000 0.426 58 L N 0.039 121.261 121.223 -0.002 0.000 2.109 58 L HA -0.097 4.243 4.340 0.000 0.000 0.207 58 L C 2.504 179.374 176.870 0.001 0.000 1.086 58 L CA 0.869 55.708 54.840 -0.001 0.000 0.760 58 L CB -0.480 41.579 42.059 0.000 0.000 0.910 58 L HN 0.165 nan 8.230 nan 0.000 0.437 59 A N 0.114 122.936 122.820 0.003 0.000 1.972 59 A HA -0.121 4.199 4.320 0.000 0.000 0.219 59 A C 2.354 179.940 177.584 0.003 0.000 1.169 59 A CA 1.620 53.660 52.037 0.005 0.000 0.635 59 A CB -1.092 17.914 19.000 0.010 0.000 0.810 59 A HN 0.445 nan 8.150 nan 0.000 0.446 60 G N 0.182 108.982 108.800 0.000 0.000 2.421 60 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 60 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 60 G C 1.523 176.422 174.900 -0.002 0.000 1.171 60 G CA 1.122 46.220 45.100 -0.003 0.000 0.775 60 G HN 0.475 nan 8.290 nan 0.000 0.543 61 I N 0.413 120.982 120.570 -0.002 0.000 2.226 61 I HA -0.143 4.027 4.170 0.000 0.000 0.245 61 I C 2.718 178.836 176.117 0.001 0.000 1.100 61 I CA 0.720 62.020 61.300 -0.001 0.000 1.374 61 I CB -0.222 37.778 38.000 -0.002 0.000 1.057 61 I HN 0.128 nan 8.210 nan 0.000 0.413 62 L N 0.462 121.686 121.223 0.002 0.000 2.083 62 L HA -0.186 4.154 4.340 0.000 0.000 0.209 62 L C 2.841 179.714 176.870 0.004 0.000 1.083 62 L CA 1.277 56.118 54.840 0.003 0.000 0.752 62 L CB -0.728 41.334 42.059 0.004 0.000 0.899 62 L HN 0.234 nan 8.230 nan 0.000 0.433 63 A N 0.073 122.895 122.820 0.004 0.000 1.933 63 A HA -0.162 4.158 4.320 0.000 0.000 0.218 63 A C 2.562 180.149 177.584 0.004 0.000 1.175 63 A CA 1.629 53.668 52.037 0.004 0.000 0.628 63 A CB -0.668 18.334 19.000 0.003 0.000 0.814 63 A HN 0.395 nan 8.150 nan 0.000 0.444 64 A N 0.043 122.865 122.820 0.004 0.000 1.883 64 A HA -0.209 4.111 4.320 0.000 0.000 0.217 64 A C 2.097 179.686 177.584 0.008 0.000 1.186 64 A CA 1.890 53.931 52.037 0.006 0.000 0.624 64 A CB -0.455 18.549 19.000 0.006 0.000 0.822 64 A HN 0.544 nan 8.150 nan 0.000 0.444 65 K N -0.502 119.903 120.400 0.007 0.000 2.283 65 K HA -0.049 4.271 4.320 0.000 0.000 0.202 65 K C 1.420 178.025 176.600 0.008 0.000 1.048 65 K CA 1.205 57.497 56.287 0.008 0.000 0.948 65 K CB -0.063 32.441 32.500 0.007 0.000 0.742 65 K HN 0.410 nan 8.250 nan 0.000 0.458 66 K N 0.111 120.515 120.400 0.006 0.000 2.404 66 K HA 0.061 4.381 4.320 0.000 0.000 0.194 66 K C 1.473 178.076 176.600 0.005 0.000 1.023 66 K CA 0.262 56.552 56.287 0.005 0.000 1.094 66 K CB 0.407 32.909 32.500 0.004 0.000 0.841 66 K HN 0.022 nan 8.250 nan 0.000 0.523 67 T N 1.535 116.093 114.554 0.007 0.000 2.653 67 T HA -0.253 4.097 4.350 0.000 0.000 0.268 67 T C 2.025 176.729 174.700 0.005 0.000 1.035 67 T CA 1.807 63.911 62.100 0.006 0.000 1.154 67 T CB -0.234 68.640 68.868 0.010 0.000 0.862 67 T HN 0.363 nan 8.240 nan 0.000 0.441 68 A N 1.080 123.905 122.820 0.009 0.000 2.024 68 A HA -0.142 4.178 4.320 0.000 0.000 0.220 68 A C 2.062 179.644 177.584 -0.004 0.000 1.164 68 A CA 1.938 53.978 52.037 0.005 0.000 0.643 68 A CB -0.622 18.386 19.000 0.014 0.000 0.806 68 A HN 0.488 nan 8.150 nan 0.000 0.451 69 D N -0.884 119.515 120.400 -0.002 0.000 2.289 69 D HA 0.039 4.679 4.640 0.000 0.000 0.207 69 D C 1.691 177.987 176.300 -0.007 0.000 0.966 69 D CA 0.685 54.683 54.000 -0.005 0.000 0.868 69 D CB -0.000 40.799 40.800 -0.002 0.000 0.943 69 D HN 0.454 nan 8.370 nan 0.000 0.514 70 L N -0.268 120.951 121.223 -0.006 0.000 2.357 70 L HA 0.175 4.515 4.340 0.000 0.000 0.211 70 L C 0.287 177.151 176.870 -0.011 0.000 1.075 70 L CA 0.107 54.942 54.840 -0.007 0.000 0.830 70 L CB 0.339 42.395 42.059 -0.005 0.000 0.996 70 L HN -0.032 nan 8.230 nan 0.000 0.467 71 I N 0.953 121.516 120.570 -0.011 0.000 2.291 71 I HA 0.196 4.366 4.170 0.000 0.000 0.290 71 I C -1.442 174.660 176.117 -0.024 0.000 1.050 71 I CA -2.337 58.954 61.300 -0.015 0.000 1.245 71 I CB 0.452 38.446 38.000 -0.011 0.000 1.405 71 I HN -0.203 nan 8.210 nan 0.000 0.478 72 P HA -0.182 nan 4.420 nan 0.000 0.219 72 P C 1.399 178.664 177.300 -0.058 0.000 1.161 72 P CA 1.674 64.752 63.100 -0.037 0.000 0.909 72 P CB 0.275 31.956 31.700 -0.032 0.000 0.793 73 L N -2.420 118.765 121.223 -0.063 0.000 2.629 73 L HA 0.142 4.482 4.340 0.000 0.000 0.230 73 L C 0.979 177.767 176.870 -0.137 0.000 1.151 73 L CA -0.540 54.238 54.840 -0.103 0.000 0.924 73 L CB -0.500 41.514 42.059 -0.076 0.000 1.137 73 L HN 0.060 nan 8.230 nan 0.000 0.457 74 C N 0.646 119.899 119.300 -0.079 0.000 2.601 74 C HA 0.242 4.702 4.460 0.000 0.000 0.409 74 C C 0.733 175.689 174.990 -0.057 0.000 1.293 74 C CA -0.385 58.620 59.018 -0.022 0.000 2.101 74 C CB -0.271 27.474 27.740 0.008 0.000 2.639 74 C HN 0.372 nan 8.230 nan 0.000 0.592 75 H N 5.061 124.126 119.070 -0.009 0.000 2.582 75 H HA 0.376 4.932 4.556 0.000 0.000 0.345 75 H C -1.924 173.402 175.328 -0.003 0.000 1.104 75 H CA -0.957 55.088 56.048 -0.006 0.000 1.390 75 H CB 0.377 30.136 29.762 -0.005 0.000 1.461 75 H HN 0.582 nan 8.280 nan 0.000 0.551 76 P HA 0.144 nan 4.420 nan 0.000 0.282 76 P C -0.900 176.442 177.300 0.070 0.000 1.262 76 P CA -0.042 63.097 63.100 0.065 0.000 0.773 76 P CB 0.937 32.661 31.700 0.040 0.000 0.879 77 L N 5.113 126.366 121.223 0.051 0.000 2.371 77 L HA 0.544 4.884 4.340 0.000 0.000 0.262 77 L C -2.131 174.757 176.870 0.030 0.000 1.006 77 L CA -2.282 52.581 54.840 0.039 0.000 0.818 77 L CB 2.484 44.563 42.059 0.033 0.000 1.354 77 L HN 0.237 nan 8.230 nan 0.000 0.415 78 P HA 0.283 nan 4.420 nan 0.000 0.283 78 P C -0.881 176.434 177.300 0.026 0.000 1.412 78 P CA -0.270 62.845 63.100 0.025 0.000 0.912 78 P CB 0.476 32.191 31.700 0.026 0.000 1.132 79 L N 3.211 124.446 121.223 0.021 0.000 2.410 79 L HA 0.140 4.480 4.340 0.000 0.000 0.273 79 L C 1.817 178.696 176.870 0.014 0.000 1.152 79 L CA 0.046 54.898 54.840 0.019 0.000 0.855 79 L CB 0.516 42.584 42.059 0.015 0.000 1.129 79 L HN 0.405 nan 8.230 nan 0.000 0.463 80 T N -1.954 112.607 114.554 0.012 0.000 3.001 80 T HA 0.291 4.641 4.350 0.000 0.000 0.251 80 T C 0.595 175.287 174.700 -0.013 0.000 1.040 80 T CA 0.202 62.302 62.100 0.000 0.000 0.985 80 T CB 0.556 69.422 68.868 -0.003 0.000 1.011 80 T HN 0.699 nan 8.240 nan 0.000 0.509 81 G N 0.247 109.042 108.800 -0.009 0.000 2.766 81 G HA2 0.549 4.509 3.960 0.000 0.000 0.297 81 G HA3 0.549 4.509 3.960 0.000 0.000 0.297 81 G C -1.984 172.913 174.900 -0.005 0.000 1.431 81 G CA -0.575 44.517 45.100 -0.013 0.000 1.042 81 G HN 0.258 nan 8.290 nan 0.000 0.542 82 V N 1.846 121.757 119.914 -0.005 0.000 2.655 82 V HA 0.579 4.699 4.120 0.000 0.000 0.301 82 V C -1.090 175.001 176.094 -0.005 0.000 1.082 82 V CA -0.894 61.404 62.300 -0.002 0.000 0.899 82 V CB 1.855 33.678 31.823 -0.000 0.000 1.014 82 V HN 0.740 nan 8.190 nan 0.000 0.429 83 E N 3.184 123.381 120.200 -0.005 0.000 2.234 83 E HA 0.737 5.087 4.350 0.000 0.000 0.266 83 E C -1.505 175.090 176.600 -0.009 0.000 0.877 83 E CA -0.495 55.900 56.400 -0.009 0.000 0.758 83 E CB 3.043 32.737 29.700 -0.011 0.000 1.170 83 E HN 0.408 nan 8.360 nan 0.000 0.415 84 V N 2.499 122.406 119.914 -0.012 0.000 2.760 84 V HA 0.517 4.637 4.120 0.000 0.000 0.309 84 V C -0.546 175.536 176.094 -0.020 0.000 1.077 84 V CA -0.863 61.427 62.300 -0.017 0.000 0.910 84 V CB 2.384 34.199 31.823 -0.015 0.000 1.008 84 V HN 0.478 nan 8.190 nan 0.000 0.424 85 R N 2.929 123.412 120.500 -0.028 0.000 2.575 85 R HA 0.802 5.142 4.340 0.000 0.000 0.293 85 R C -1.949 174.329 176.300 -0.037 0.000 0.983 85 R CA -0.475 55.608 56.100 -0.027 0.000 0.887 85 R CB 2.022 32.307 30.300 -0.026 0.000 1.184 85 R HN 0.487 nan 8.270 nan 0.000 0.445 86 V N 5.337 125.234 119.914 -0.028 0.000 2.409 86 V HA 0.458 4.578 4.120 0.000 0.000 0.290 86 V C -0.654 175.430 176.094 -0.016 0.000 1.017 86 V CA -0.649 61.634 62.300 -0.029 0.000 0.841 86 V CB 1.313 33.125 31.823 -0.019 0.000 1.003 86 V HN 0.899 nan 8.190 nan 0.000 0.426 87 E N 5.051 125.243 120.200 -0.014 0.000 2.343 87 E HA 0.632 4.982 4.350 0.000 0.000 0.270 87 E C -1.358 175.254 176.600 0.019 0.000 0.895 87 E CA -0.973 55.429 56.400 0.003 0.000 0.767 87 E CB 3.060 32.763 29.700 0.004 0.000 1.248 87 E HN 0.479 nan 8.360 nan 0.000 0.440 88 L N 3.391 124.629 121.223 0.024 0.000 2.265 88 L HA 0.320 4.660 4.340 0.000 0.000 0.288 88 L C -0.895 176.000 176.870 0.042 0.000 1.058 88 L CA -0.771 54.091 54.840 0.035 0.000 0.809 88 L CB 0.508 42.583 42.059 0.026 0.000 1.179 88 L HN 0.635 nan 8.230 nan 0.000 0.429 89 L N 6.435 127.694 121.223 0.061 0.000 2.407 89 L HA 0.206 4.546 4.340 0.000 0.000 0.261 89 L C 1.302 178.200 176.870 0.046 0.000 1.108 89 L CA -0.242 54.634 54.840 0.060 0.000 0.995 89 L CB 0.868 42.982 42.059 0.092 0.000 1.349 89 L HN 0.731 nan 8.230 nan 0.000 0.423 90 K N 2.223 122.643 120.400 0.033 0.000 2.034 90 K HA -0.273 4.047 4.320 0.000 0.000 0.214 90 K C 1.972 178.584 176.600 0.021 0.000 1.051 90 K CA 2.097 58.399 56.287 0.025 0.000 0.931 90 K CB 0.092 32.603 32.500 0.018 0.000 0.715 90 K HN 0.677 nan 8.250 nan 0.000 0.446 91 A N 1.056 123.887 122.820 0.019 0.000 1.940 91 A HA -0.194 4.126 4.320 0.000 0.000 0.219 91 A C 1.648 179.239 177.584 0.012 0.000 1.176 91 A CA 1.881 53.926 52.037 0.013 0.000 0.631 91 A CB -0.412 18.595 19.000 0.011 0.000 0.814 91 A HN 0.544 nan 8.150 nan 0.000 0.446 92 E N -0.708 119.502 120.200 0.017 0.000 2.502 92 E HA 0.049 4.399 4.350 0.000 0.000 0.194 92 E C -0.382 176.228 176.600 0.017 0.000 1.062 92 E CA 0.033 56.439 56.400 0.011 0.000 0.867 92 E CB -0.042 29.665 29.700 0.011 0.000 0.888 92 E HN 0.527 nan 8.360 nan 0.000 0.510 93 K N 0.753 121.168 120.400 0.026 0.000 3.150 93 K HA -0.245 4.075 4.320 0.000 0.000 0.267 93 K C -0.549 176.079 176.600 0.046 0.000 1.028 93 K CA 0.703 57.008 56.287 0.030 0.000 0.753 93 K CB -1.554 30.958 32.500 0.020 0.000 1.288 93 K HN 0.284 nan 8.250 nan 0.000 0.473 94 R N -2.719 117.822 120.500 0.068 0.000 2.663 94 R HA 0.586 4.926 4.340 0.000 0.000 0.267 94 R C -1.125 175.256 176.300 0.135 0.000 1.038 94 R CA -1.248 54.917 56.100 0.109 0.000 0.886 94 R CB 1.304 31.683 30.300 0.132 0.000 1.249 94 R HN -0.073 nan 8.270 nan 0.000 0.463 95 V N 1.884 121.882 119.914 0.140 0.000 2.439 95 V HA 0.492 4.612 4.120 0.000 0.000 0.282 95 V C 0.013 176.169 176.094 0.103 0.000 1.039 95 V CA -0.628 61.731 62.300 0.099 0.000 0.913 95 V CB 1.380 33.239 31.823 0.060 0.000 0.983 95 V HN 0.691 nan 8.190 nan 0.000 0.460 96 R N 4.432 124.944 120.500 0.020 0.000 2.445 96 R HA 0.733 5.073 4.340 0.000 0.000 0.308 96 R C -1.429 174.740 176.300 -0.219 0.000 0.961 96 R CA -0.567 55.406 56.100 -0.211 0.000 0.862 96 R CB 1.246 31.482 30.300 -0.106 0.000 1.144 96 R HN 0.693 nan 8.270 nan 0.000 0.447 97 I N 3.043 123.414 120.570 -0.331 0.000 2.433 97 I HA 0.348 4.518 4.170 0.000 0.000 0.292 97 I C -0.580 175.411 176.117 -0.209 0.000 1.001 97 I CA -0.562 60.620 61.300 -0.197 0.000 1.119 97 I CB 2.218 40.134 38.000 -0.140 0.000 1.289 97 I HN 0.591 nan 8.210 nan 0.000 0.438 98 E N 4.653 124.779 120.200 -0.122 0.000 2.293 98 E HA 0.832 5.182 4.350 0.000 0.000 0.270 98 E C -1.298 175.274 176.600 -0.047 0.000 0.879 98 E CA -1.029 55.319 56.400 -0.086 0.000 0.756 98 E CB 2.708 32.367 29.700 -0.067 0.000 1.208 98 E HN 0.636 nan 8.360 nan 0.000 0.428 99 A N 1.753 124.558 122.820 -0.025 0.000 2.455 99 A HA 0.694 5.014 4.320 0.000 0.000 0.300 99 A C -0.935 176.655 177.584 0.010 0.000 1.040 99 A CA -0.607 51.424 52.037 -0.010 0.000 0.697 99 A CB 2.003 20.997 19.000 -0.010 0.000 1.265 99 A HN 0.415 nan 8.150 nan 0.000 0.407 100 T N 1.505 116.067 114.554 0.012 0.000 2.841 100 T HA 0.598 4.948 4.350 0.000 0.000 0.285 100 T C -0.795 173.919 174.700 0.023 0.000 0.991 100 T CA -0.300 61.817 62.100 0.028 0.000 0.966 100 T CB 1.331 70.213 68.868 0.023 0.000 0.962 100 T HN 0.603 nan 8.240 nan 0.000 0.438 101 V N 3.979 123.913 119.914 0.033 0.000 2.680 101 V HA 0.630 4.750 4.120 0.000 0.000 0.309 101 V C -0.327 175.786 176.094 0.030 0.000 1.052 101 V CA -0.898 61.417 62.300 0.024 0.000 0.908 101 V CB 2.148 33.984 31.823 0.022 0.000 1.001 101 V HN 0.747 nan 8.190 nan 0.000 0.431 102 K N 1.339 121.751 120.400 0.020 0.000 2.443 102 K HA 0.865 5.185 4.320 0.000 0.000 0.251 102 K C -0.861 175.754 176.600 0.025 0.000 0.972 102 K CA -0.681 55.619 56.287 0.021 0.000 0.833 102 K CB 2.468 34.964 32.500 -0.006 0.000 1.317 102 K HN 0.745 nan 8.250 nan 0.000 0.441 103 T N 0.073 114.655 114.554 0.047 0.000 2.700 103 T HA 0.283 4.633 4.350 0.000 0.000 0.307 103 T C -1.998 172.780 174.700 0.130 0.000 1.580 103 T CA -0.839 61.299 62.100 0.063 0.000 0.992 103 T CB 1.150 70.047 68.868 0.048 0.000 1.577 103 T HN 0.457 nan 8.240 nan 0.000 0.496 104 K N 1.528 122.012 120.400 0.140 0.000 2.449 104 K HA 0.776 5.096 4.320 0.000 0.000 0.257 104 K C -0.762 175.885 176.600 0.078 0.000 0.989 104 K CA -0.690 55.711 56.287 0.189 0.000 0.916 104 K CB 1.519 34.154 32.500 0.224 0.000 1.136 104 K HN 0.737 nan 8.250 nan 0.000 0.439 105 A N 2.213 125.058 122.820 0.041 0.000 2.557 105 A HA 0.364 4.684 4.320 0.000 0.000 0.292 105 A C -0.631 176.931 177.584 -0.036 0.000 1.139 105 A CA -0.708 51.327 52.037 -0.003 0.000 0.665 105 A CB 0.806 19.801 19.000 -0.007 0.000 1.285 105 A HN 0.579 nan 8.150 nan 0.000 0.433 106 E N -0.223 119.936 120.200 -0.068 0.000 2.479 106 E HA 0.254 4.604 4.350 0.000 0.000 0.193 106 E C 0.177 176.699 176.600 -0.130 0.000 1.049 106 E CA 0.966 57.311 56.400 -0.092 0.000 0.870 106 E CB 0.748 30.389 29.700 -0.099 0.000 0.944 106 E HN 0.495 nan 8.360 nan 0.000 0.492 107 T N -0.712 113.759 114.554 -0.138 0.000 2.923 107 T HA 0.555 4.905 4.350 0.000 0.000 0.311 107 T C 0.043 174.696 174.700 -0.078 0.000 1.183 107 T CA -0.502 61.507 62.100 -0.152 0.000 1.020 107 T CB 1.203 69.876 68.868 -0.324 0.000 1.165 107 T HN 0.122 nan 8.240 nan 0.000 0.482 108 G N 0.536 109.303 108.800 -0.056 0.000 2.699 108 G HA2 0.405 4.365 3.960 0.000 0.000 0.246 108 G HA3 0.405 4.365 3.960 0.000 0.000 0.246 108 G C 0.824 175.717 174.900 -0.012 0.000 1.219 108 G CA 0.163 45.246 45.100 -0.028 0.000 0.866 108 G HN 1.282 nan 8.290 nan 0.000 0.572 109 V N -1.872 118.042 119.914 -0.000 0.000 3.006 109 V HA 0.304 4.424 4.120 0.000 0.000 0.357 109 V C 1.188 177.285 176.094 0.006 0.000 1.377 109 V CA -0.031 62.275 62.300 0.010 0.000 1.198 109 V CB -0.027 31.809 31.823 0.021 0.000 1.216 109 V HN 0.585 nan 8.190 nan 0.000 0.520 110 E N 0.674 120.867 120.200 -0.012 0.000 2.085 110 E HA -0.128 4.222 4.350 0.000 0.000 0.194 110 E C 1.996 178.588 176.600 -0.013 0.000 0.994 110 E CA 1.775 58.163 56.400 -0.021 0.000 0.801 110 E CB -0.282 29.378 29.700 -0.067 0.000 0.743 110 E HN 0.421 nan 8.360 nan 0.000 0.453 111 M N 0.388 119.981 119.600 -0.011 0.000 2.159 111 M HA -0.126 4.354 4.480 0.000 0.000 0.263 111 M C 1.856 178.157 176.300 0.002 0.000 1.063 111 M CA 1.457 56.754 55.300 -0.005 0.000 1.110 111 M CB -0.762 31.839 32.600 0.001 0.000 1.374 111 M HN 0.012 nan 8.290 nan 0.000 0.411 112 E N 0.484 120.689 120.200 0.008 0.000 2.077 112 E HA -0.060 4.290 4.350 0.000 0.000 0.193 112 E C 2.138 178.744 176.600 0.009 0.000 0.989 112 E CA 1.631 58.037 56.400 0.010 0.000 0.800 112 E CB -0.370 29.338 29.700 0.014 0.000 0.746 112 E HN 0.504 nan 8.360 nan 0.000 0.452 113 A N 0.452 123.279 122.820 0.013 0.000 1.873 113 A HA -0.154 4.166 4.320 0.000 0.000 0.215 113 A C 2.081 179.671 177.584 0.009 0.000 1.186 113 A CA 1.340 53.387 52.037 0.016 0.000 0.616 113 A CB -0.318 18.701 19.000 0.031 0.000 0.823 113 A HN 0.121 nan 8.150 nan 0.000 0.442 114 M N -0.285 119.319 119.600 0.007 0.000 2.117 114 M HA -0.107 4.373 4.480 0.000 0.000 0.262 114 M C 2.199 178.499 176.300 -0.000 0.000 1.065 114 M CA 2.031 57.334 55.300 0.004 0.000 1.114 114 M CB -1.871 30.728 32.600 -0.002 0.000 1.361 114 M HN 0.439 nan 8.290 nan 0.000 0.408 115 T N 1.150 115.704 114.554 -0.001 0.000 2.746 115 T HA -0.043 4.307 4.350 0.000 0.000 0.267 115 T C 1.932 176.631 174.700 -0.002 0.000 1.039 115 T CA 1.540 63.639 62.100 -0.001 0.000 1.142 115 T CB -0.331 68.537 68.868 0.000 0.000 0.866 115 T HN 0.478 nan 8.240 nan 0.000 0.444 116 A N 0.716 123.535 122.820 -0.001 0.000 1.883 116 A HA -0.160 4.160 4.320 0.000 0.000 0.217 116 A C 2.711 180.290 177.584 -0.009 0.000 1.186 116 A CA 1.705 53.740 52.037 -0.003 0.000 0.624 116 A CB -1.359 17.639 19.000 -0.003 0.000 0.822 116 A HN 0.632 nan 8.150 nan 0.000 0.444 117 C N -1.206 118.085 119.300 -0.014 0.000 2.446 117 C HA 0.105 4.565 4.460 0.000 0.000 0.277 117 C C 3.339 178.317 174.990 -0.020 0.000 1.275 117 C CA 0.690 59.691 59.018 -0.028 0.000 1.727 117 C CB -1.343 26.374 27.740 -0.039 0.000 2.010 117 C HN 0.707 nan 8.230 nan 0.000 0.486 118 A N 0.248 123.062 122.820 -0.010 0.000 1.902 118 A HA -0.096 4.224 4.320 0.000 0.000 0.217 118 A C 2.244 179.828 177.584 -0.001 0.000 1.181 118 A CA 2.104 54.138 52.037 -0.005 0.000 0.623 118 A CB -0.674 18.323 19.000 -0.004 0.000 0.818 118 A HN 0.376 nan 8.150 nan 0.000 0.443 119 V N -0.292 119.622 119.914 0.001 0.000 2.548 119 V HA -0.158 3.962 4.120 0.000 0.000 0.249 119 V C 2.969 179.071 176.094 0.013 0.000 1.055 119 V CA 1.596 63.900 62.300 0.007 0.000 1.065 119 V CB -1.050 30.776 31.823 0.006 0.000 0.681 119 V HN 0.604 nan 8.190 nan 0.000 0.462 120 A N 0.236 123.058 122.820 0.005 0.000 1.898 120 A HA -0.079 4.241 4.320 0.000 0.000 0.216 120 A C 2.432 180.026 177.584 0.017 0.000 1.181 120 A CA 1.933 53.973 52.037 0.005 0.000 0.620 120 A CB -0.690 18.303 19.000 -0.011 0.000 0.819 120 A HN 0.538 nan 8.150 nan 0.000 0.442 121 A N -0.259 122.570 122.820 0.015 0.000 1.902 121 A HA -0.026 4.294 4.320 0.000 0.000 0.217 121 A C 2.148 179.776 177.584 0.072 0.000 1.181 121 A CA 1.452 53.511 52.037 0.036 0.000 0.623 121 A CB -0.601 18.413 19.000 0.023 0.000 0.818 121 A HN 0.464 nan 8.150 nan 0.000 0.443 122 L N -0.705 120.550 121.223 0.054 0.000 2.083 122 L HA -0.154 4.186 4.340 0.000 0.000 0.209 122 L C 2.693 179.640 176.870 0.129 0.000 1.083 122 L CA 1.687 56.575 54.840 0.080 0.000 0.752 122 L CB -0.660 41.420 42.059 0.036 0.000 0.899 122 L HN 0.347 nan 8.230 nan 0.000 0.433 123 T N -0.994 113.609 114.554 0.080 0.000 2.857 123 T HA -0.105 4.245 4.350 0.000 0.000 0.266 123 T C 2.009 176.749 174.700 0.067 0.000 1.048 123 T CA 0.938 63.078 62.100 0.066 0.000 1.139 123 T CB -0.048 68.842 68.868 0.036 0.000 0.874 123 T HN 0.042 nan 8.240 nan 0.000 0.455 124 V N 0.714 120.671 119.914 0.073 0.000 2.343 124 V HA -0.187 3.933 4.120 0.000 0.000 0.247 124 V C 2.009 178.150 176.094 0.077 0.000 1.051 124 V CA 1.620 63.957 62.300 0.062 0.000 1.036 124 V CB -0.698 31.164 31.823 0.065 0.000 0.654 124 V HN 0.508 nan 8.190 nan 0.000 0.451 125 Y N 1.536 121.842 120.300 0.011 0.000 2.128 125 Y HA -0.297 4.253 4.550 0.000 0.000 0.284 125 Y C 2.378 178.283 175.900 0.009 0.000 1.154 125 Y CA 2.272 60.380 58.100 0.012 0.000 1.149 125 Y CB -0.479 37.989 38.460 0.013 0.000 0.976 125 Y HN 0.435 nan 8.280 nan 0.000 0.505 126 D N -0.660 119.781 120.400 0.069 0.000 2.149 126 D HA -0.199 4.441 4.640 0.000 0.000 0.198 126 D C 1.805 178.058 176.300 -0.078 0.000 0.990 126 D CA 1.658 55.650 54.000 -0.012 0.000 0.839 126 D CB -0.086 40.750 40.800 0.060 0.000 0.948 126 D HN 0.275 nan 8.370 nan 0.000 0.460 127 M N -0.456 119.114 119.600 -0.050 0.000 2.562 127 M HA 0.094 4.574 4.480 0.000 0.000 0.257 127 M C 1.295 177.550 176.300 -0.075 0.000 1.099 127 M CA 0.691 55.962 55.300 -0.048 0.000 1.099 127 M CB -0.045 32.543 32.600 -0.019 0.000 1.427 127 M HN 0.205 nan 8.290 nan 0.000 0.489 128 L N -1.744 119.402 121.223 -0.129 0.000 2.920 128 L HA 0.114 4.454 4.340 0.000 0.000 0.257 128 L C 2.002 178.745 176.870 -0.211 0.000 1.150 128 L CA -0.089 54.672 54.840 -0.131 0.000 0.959 128 L CB 0.109 42.115 42.059 -0.089 0.000 1.321 128 L HN 0.130 nan 8.230 nan 0.000 0.555 129 K N 1.501 121.687 120.400 -0.356 0.000 2.107 129 K HA -0.275 4.045 4.320 0.000 0.000 0.211 129 K C 2.037 178.506 176.600 -0.218 0.000 1.049 129 K CA 2.014 58.027 56.287 -0.456 0.000 0.927 129 K CB -0.049 32.174 32.500 -0.461 0.000 0.714 129 K HN 0.353 nan 8.250 nan 0.000 0.452 130 A N 0.284 123.019 122.820 -0.142 0.000 2.019 130 A HA -0.111 4.209 4.320 0.000 0.000 0.219 130 A C 2.178 179.723 177.584 -0.065 0.000 1.164 130 A CA 1.896 53.884 52.037 -0.082 0.000 0.644 130 A CB -0.559 18.405 19.000 -0.060 0.000 0.805 130 A HN 0.487 nan 8.150 nan 0.000 0.449 131 A N -1.524 121.252 122.820 -0.073 0.000 1.903 131 A HA 0.361 4.681 4.320 0.000 0.000 0.213 131 A C 0.995 178.553 177.584 -0.042 0.000 1.185 131 A CA 1.246 53.254 52.037 -0.048 0.000 0.628 131 A CB -0.001 18.973 19.000 -0.043 0.000 0.830 131 A HN 0.441 nan 8.150 nan 0.000 0.446 132 S N -1.277 114.386 115.700 -0.062 0.000 2.689 132 S HA 0.320 4.790 4.470 0.000 0.000 0.274 132 S C -0.170 174.401 174.600 -0.049 0.000 1.176 132 S CA -0.658 57.521 58.200 -0.034 0.000 1.014 132 S CB 1.737 64.931 63.200 -0.009 0.000 1.071 132 S HN 0.370 nan 8.310 nan 0.000 0.478 133 K N 1.441 121.838 120.400 -0.006 0.000 2.418 133 K HA 0.063 4.383 4.320 0.000 0.000 0.195 133 K C 1.769 178.476 176.600 0.179 0.000 1.035 133 K CA 0.441 56.761 56.287 0.055 0.000 1.003 133 K CB 0.054 32.595 32.500 0.068 0.000 0.793 133 K HN 0.713 nan 8.250 nan 0.000 0.494 134 G N 1.025 109.895 108.800 0.117 0.000 2.920 134 G HA2 0.006 3.966 3.960 0.000 0.000 0.208 134 G HA3 0.006 3.966 3.960 0.000 0.000 0.208 134 G C 0.471 175.461 174.900 0.151 0.000 1.159 134 G CA -0.253 44.919 45.100 0.120 0.000 0.784 134 G HN 0.067 nan 8.290 nan 0.000 0.535 135 L N 1.187 122.533 121.223 0.206 0.000 2.559 135 L HA 0.081 4.421 4.340 0.000 0.000 0.282 135 L C -0.054 176.943 176.870 0.212 0.000 1.232 135 L CA -0.030 54.938 54.840 0.214 0.000 0.885 135 L CB 0.756 42.963 42.059 0.247 0.000 1.131 135 L HN -0.166 nan 8.230 nan 0.000 0.498 136 V N 5.123 125.112 119.914 0.125 0.000 2.459 136 V HA 0.379 4.499 4.120 0.000 0.000 0.295 136 V C 0.245 176.382 176.094 0.072 0.000 1.029 136 V CA -0.489 61.852 62.300 0.067 0.000 0.874 136 V CB 1.941 33.792 31.823 0.046 0.000 0.985 136 V HN 0.466 nan 8.190 nan 0.000 0.438 137 I N 4.788 125.376 120.570 0.029 0.000 2.325 137 I HA 0.418 4.588 4.170 0.000 0.000 0.291 137 I C 0.400 176.555 176.117 0.063 0.000 1.019 137 I CA 0.380 61.710 61.300 0.050 0.000 1.302 137 I CB 1.343 39.345 38.000 0.003 0.000 1.401 137 I HN 0.793 nan 8.210 nan 0.000 0.485 138 S N 5.361 121.132 115.700 0.120 0.000 2.570 138 S HA 0.424 4.894 4.470 0.000 0.000 0.286 138 S C -0.470 174.254 174.600 0.206 0.000 1.099 138 S CA -0.686 57.587 58.200 0.120 0.000 0.913 138 S CB 2.111 65.360 63.200 0.081 0.000 1.085 138 S HN 0.575 nan 8.310 nan 0.000 0.480 139 Q N -0.090 119.803 119.800 0.154 0.000 2.452 139 Q HA -0.107 4.233 4.340 0.000 0.000 0.318 139 Q C -0.688 175.438 176.000 0.210 0.000 1.386 139 Q CA 0.446 56.367 55.803 0.197 0.000 0.872 139 Q CB -2.260 26.627 28.738 0.249 0.000 1.151 139 Q HN 0.736 nan 8.270 nan 0.000 0.417 140 V N 2.047 122.032 119.914 0.119 0.000 2.439 140 V HA 0.357 4.477 4.120 0.000 0.000 0.271 140 V C 0.988 177.131 176.094 0.082 0.000 1.040 140 V CA 0.448 62.793 62.300 0.076 0.000 1.002 140 V CB 0.644 32.491 31.823 0.040 0.000 1.000 140 V HN 0.442 nan 8.190 nan 0.000 0.477 141 R N 3.973 124.529 120.500 0.094 0.000 2.710 141 R HA 0.690 5.030 4.340 0.000 0.000 0.270 141 R C -1.689 174.686 176.300 0.124 0.000 1.021 141 R CA -1.124 55.043 56.100 0.111 0.000 0.889 141 R CB 1.631 32.022 30.300 0.151 0.000 1.243 141 R HN 0.427 nan 8.270 nan 0.000 0.464 142 L N 1.885 123.197 121.223 0.149 0.000 2.371 142 L HA 0.283 4.623 4.340 0.000 0.000 0.272 142 L C 0.219 177.317 176.870 0.381 0.000 1.124 142 L CA -0.087 54.873 54.840 0.201 0.000 0.816 142 L CB 1.026 43.134 42.059 0.081 0.000 1.129 142 L HN 0.811 nan 8.230 nan 0.000 0.448 143 L N 3.486 124.911 121.223 0.337 0.000 2.577 143 L HA 0.286 4.626 4.340 0.000 0.000 0.225 143 L C 0.028 177.102 176.870 0.341 0.000 1.053 143 L CA -0.151 54.857 54.840 0.281 0.000 0.866 143 L CB 0.117 42.275 42.059 0.164 0.000 1.132 143 L HN 0.622 nan 8.230 nan 0.000 0.486 144 H N 0.762 120.009 119.070 0.295 0.000 3.068 144 H HA 0.408 4.964 4.556 0.000 0.000 0.342 144 H C -1.809 173.685 175.328 0.277 0.000 1.284 144 H CA -0.655 55.557 56.048 0.275 0.000 1.181 144 H CB 2.430 32.259 29.762 0.111 0.000 1.898 144 H HN -0.000 nan 8.280 nan 0.000 0.540 145 K N 2.595 122.741 120.400 -0.423 0.000 2.568 145 K HA 0.823 5.143 4.320 0.000 0.000 0.273 145 K C -2.200 174.177 176.600 -0.373 0.000 0.951 145 K CA -0.238 55.900 56.287 -0.248 0.000 0.854 145 K CB 1.839 34.308 32.500 -0.052 0.000 1.424 145 K HN 0.743 nan 8.250 nan 0.000 0.427 146 A N 0.063 122.799 122.820 -0.140 0.000 2.601 146 A HA 0.791 5.111 4.320 0.000 0.000 0.291 146 A C 0.407 178.011 177.584 0.034 0.000 1.075 146 A CA -0.239 51.775 52.037 -0.038 0.000 0.671 146 A CB 0.776 19.796 19.000 0.032 0.000 1.277 146 A HN 1.928 nan 8.150 nan 0.000 0.417 147 G N -1.212 107.616 108.800 0.046 0.000 2.218 147 G HA2 0.267 4.227 3.960 0.000 0.000 0.216 147 G HA3 0.267 4.227 3.960 0.000 0.000 0.216 147 G C 1.036 175.947 174.900 0.020 0.000 0.994 147 G CA 0.728 45.861 45.100 0.055 0.000 0.637 147 G HN 2.151 nan 8.290 nan 0.000 0.505 148 G N -0.524 108.279 108.800 0.005 0.000 2.795 148 G HA2 0.570 4.530 3.960 0.000 0.000 0.267 148 G HA3 0.570 4.530 3.960 0.000 0.000 0.267 148 G C 0.892 175.786 174.900 -0.010 0.000 1.362 148 G CA 0.707 45.800 45.100 -0.012 0.000 1.048 148 G HN 0.417 nan 8.290 nan 0.000 0.547 149 K N -0.540 119.849 120.400 -0.018 0.000 2.001 149 K HA -0.186 4.134 4.320 0.000 0.000 0.214 149 K C 2.494 179.092 176.600 -0.003 0.000 1.050 149 K CA 2.465 58.744 56.287 -0.013 0.000 0.934 149 K CB -0.603 31.886 32.500 -0.019 0.000 0.718 149 K HN 0.418 nan 8.250 nan 0.000 0.443 150 S N -0.271 115.427 115.700 -0.005 0.000 2.500 150 S HA 0.064 4.534 4.470 0.000 0.000 0.239 150 S C 1.242 175.861 174.600 0.031 0.000 0.989 150 S CA 0.678 58.884 58.200 0.010 0.000 0.951 150 S CB -0.632 62.567 63.200 -0.002 0.000 0.759 150 S HN 0.813 nan 8.310 nan 0.000 0.523 151 G N 1.167 109.982 108.800 0.025 0.000 2.488 151 G HA2 -0.251 3.709 3.960 0.000 0.000 0.237 151 G HA3 -0.251 3.709 3.960 0.000 0.000 0.237 151 G C -0.604 174.324 174.900 0.047 0.000 1.209 151 G CA -0.048 45.074 45.100 0.037 0.000 0.929 151 G HN 0.628 nan 8.290 nan 0.000 0.578 152 E N -0.564 119.672 120.200 0.061 0.000 2.216 152 E HA 0.554 4.904 4.350 0.000 0.000 0.279 152 E C -1.055 175.616 176.600 0.117 0.000 0.997 152 E CA -0.829 55.603 56.400 0.054 0.000 0.817 152 E CB 0.989 30.734 29.700 0.075 0.000 1.096 152 E HN 0.663 nan 8.360 nan 0.000 0.393 153 W N 4.378 125.588 121.300 -0.149 0.000 2.915 153 W HA 0.498 5.158 4.660 -0.000 0.000 0.337 153 W C -1.395 175.083 176.519 -0.069 0.000 1.102 153 W CA -0.812 56.480 57.345 -0.089 0.000 1.224 153 W CB 1.352 30.760 29.460 -0.087 0.000 1.416 153 W HN 0.462 nan 8.180 nan 0.000 0.503 154 R N 4.339 124.384 120.500 -0.758 0.000 2.584 154 R HA 0.401 4.741 4.340 0.000 0.000 0.276 154 R C -1.061 174.588 176.300 -1.086 0.000 1.046 154 R CA -1.009 54.721 56.100 -0.617 0.000 0.906 154 R CB 1.773 31.981 30.300 -0.153 0.000 1.215 154 R HN 0.690 nan 8.270 nan 0.000 0.449 155 R N 2.700 122.712 120.500 -0.814 0.000 2.296 155 R HA 0.058 4.398 4.340 0.000 0.000 0.323 155 R C -0.613 175.524 176.300 -0.271 0.000 1.067 155 R CA -0.052 55.726 56.100 -0.536 0.000 0.946 155 R CB 0.538 30.753 30.300 -0.141 0.000 0.991 155 R HN 0.662 nan 8.270 nan 0.000 0.448 156 E N 0.000 120.061 120.200 -0.232 0.000 2.725 156 E HA 0.000 4.350 4.350 0.000 0.000 0.291 156 E CA 0.000 56.321 56.400 -0.132 0.000 0.976 156 E CB 0.000 29.619 29.700 -0.134 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440