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 1voy_1_T DATA FIRST_RESID 5 DATA SEQUENCE EQTFRNKKQR KQQVKLRKPG FAVAKYVRMS PRKVRLVVDV IRGKSVQDAE DATA SEQUENCE DLLRFIPRSA SEPVAKVLNS AKANALHNDE MLEDRLFVKE AYVDAGPTLK DATA SEQUENCE RLIPRARGSA NIIKKRTSHI TIIVAEKGNK 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.622 176.600 0.037 0.000 1.382 5 E CA 0.000 56.416 56.400 0.027 0.000 0.976 5 E CB 0.000 29.707 29.700 0.012 0.000 0.812 6 Q N 0.554 120.383 119.800 0.049 0.000 1.937 6 Q HA 0.056 4.396 4.340 0.000 0.000 0.198 6 Q C 0.846 176.881 176.000 0.059 0.000 0.977 6 Q CA 1.557 57.388 55.803 0.046 0.000 0.836 6 Q CB 0.335 29.098 28.738 0.041 0.000 0.899 6 Q HN 0.259 nan 8.270 nan 0.000 0.437 7 T N -3.517 111.088 114.554 0.085 0.000 2.821 7 T HA 0.524 4.874 4.350 0.000 0.000 0.306 7 T C -0.542 174.272 174.700 0.190 0.000 1.313 7 T CA -0.776 61.385 62.100 0.102 0.000 1.012 7 T CB 1.703 70.602 68.868 0.052 0.000 1.298 7 T HN 0.245 nan 8.240 nan 0.000 0.502 8 F N -0.031 119.920 119.950 0.000 0.000 1.721 8 F HA 0.391 4.918 4.527 0.000 0.000 0.252 8 F C 0.218 176.018 175.800 -0.000 0.000 1.228 8 F CA -0.297 57.703 58.000 -0.000 0.000 1.311 8 F CB 0.059 39.059 39.000 -0.001 0.000 1.923 8 F HN 0.512 nan 8.300 nan 0.000 0.231 9 R N 1.919 122.628 120.500 0.348 0.000 2.893 9 R HA 0.189 4.529 4.340 0.000 0.000 0.279 9 R C -0.342 176.009 176.300 0.084 0.000 1.076 9 R CA 0.652 56.877 56.100 0.207 0.000 1.203 9 R CB -0.320 30.070 30.300 0.149 0.000 1.137 9 R HN 0.366 nan 8.270 nan 0.000 0.541 10 N N 1.052 119.785 118.700 0.055 0.000 2.537 10 N HA -0.175 4.565 4.740 0.000 0.000 0.286 10 N C -1.221 174.288 175.510 -0.001 0.000 1.245 10 N CA 0.694 53.758 53.050 0.024 0.000 0.704 10 N CB -0.181 38.321 38.487 0.025 0.000 0.910 10 N HN 0.409 nan 8.380 nan 0.000 0.542 11 K N 2.248 122.638 120.400 -0.016 0.000 2.363 11 K HA 0.159 4.479 4.320 0.000 0.000 0.240 11 K C 0.785 177.371 176.600 -0.024 0.000 1.169 11 K CA -0.206 56.059 56.287 -0.038 0.000 1.131 11 K CB 0.687 33.150 32.500 -0.061 0.000 1.771 11 K HN 0.292 nan 8.250 nan 0.000 0.380 12 K N 0.188 120.579 120.400 -0.016 0.000 2.600 12 K HA 0.097 4.417 4.320 0.000 0.000 0.210 12 K C 0.423 177.017 176.600 -0.010 0.000 1.650 12 K CA 0.101 56.382 56.287 -0.011 0.000 1.024 12 K CB 1.221 33.718 32.500 -0.005 0.000 1.370 12 K HN 0.330 nan 8.250 nan 0.000 0.619 13 Q N 0.670 120.464 119.800 -0.010 0.000 2.185 13 Q HA 0.313 4.653 4.340 0.000 0.000 0.225 13 Q C -0.215 175.776 176.000 -0.015 0.000 0.983 13 Q CA -0.529 55.270 55.803 -0.007 0.000 0.950 13 Q CB 1.106 29.843 28.738 -0.002 0.000 1.176 13 Q HN -0.055 nan 8.270 nan 0.000 0.510 14 R N -0.226 120.267 120.500 -0.012 0.000 3.758 14 R HA -0.239 4.101 4.340 0.000 0.000 0.299 14 R C -0.425 175.864 176.300 -0.018 0.000 1.182 14 R CA 1.635 57.724 56.100 -0.017 0.000 0.809 14 R CB -1.044 29.238 30.300 -0.029 0.000 1.249 14 R HN 0.676 nan 8.270 nan 0.000 0.497 15 K N -3.202 117.190 120.400 -0.013 0.000 3.019 15 K HA 0.226 4.546 4.320 0.000 0.000 0.192 15 K C 1.156 177.750 176.600 -0.009 0.000 1.680 15 K CA 0.674 56.954 56.287 -0.012 0.000 1.375 15 K CB -0.196 32.295 32.500 -0.014 0.000 1.968 15 K HN 0.104 nan 8.250 nan 0.000 0.624 16 Q N 0.721 120.517 119.800 -0.007 0.000 2.225 16 Q HA 0.245 4.585 4.340 0.000 0.000 0.193 16 Q C -0.440 175.558 176.000 -0.003 0.000 0.990 16 Q CA 1.025 56.826 55.803 -0.004 0.000 0.841 16 Q CB 0.493 29.229 28.738 -0.003 0.000 0.941 16 Q HN 0.136 nan 8.270 nan 0.000 0.516 17 Q N 0.312 120.111 119.800 -0.002 0.000 2.337 17 Q HA 0.340 4.680 4.340 0.000 0.000 0.255 17 Q C -0.536 175.464 176.000 0.001 0.000 0.997 17 Q CA 0.166 55.969 55.803 0.001 0.000 0.925 17 Q CB 1.882 30.621 28.738 0.003 0.000 1.212 17 Q HN 0.291 nan 8.270 nan 0.000 0.436 18 V N 1.669 121.584 119.914 0.002 0.000 3.093 18 V HA 0.006 4.126 4.120 0.000 0.000 0.251 18 V C -0.559 175.537 176.094 0.005 0.000 1.719 18 V CA 0.070 62.372 62.300 0.003 0.000 1.026 18 V CB 0.419 32.243 31.823 0.001 0.000 0.926 18 V HN 0.754 nan 8.190 nan 0.000 0.396 19 K N -0.300 120.103 120.400 0.003 0.000 1.394 19 K HA -0.190 4.130 4.320 0.000 0.000 0.710 19 K C 0.397 177.000 176.600 0.005 0.000 1.860 19 K CA 1.165 57.455 56.287 0.005 0.000 1.178 19 K CB -1.377 31.128 32.500 0.008 0.000 2.111 19 K HN 0.633 nan 8.250 nan 0.000 0.526 20 L N -1.498 119.729 121.223 0.007 0.000 7.194 20 L HA -0.392 3.948 4.340 0.000 0.000 0.162 20 L C 1.617 178.488 176.870 0.001 0.000 1.215 20 L CA 1.633 56.478 54.840 0.008 0.000 1.466 20 L CB -0.715 41.353 42.059 0.015 0.000 2.669 20 L HN 0.858 nan 8.230 nan 0.000 1.094 21 R N -0.707 119.795 120.500 0.003 0.000 4.870 21 R HA 0.420 4.760 4.340 0.000 0.000 0.117 21 R C -0.518 175.789 176.300 0.012 0.000 0.874 21 R CA 0.242 56.337 56.100 -0.009 0.000 0.913 21 R CB 0.341 30.620 30.300 -0.035 0.000 1.441 21 R HN 0.547 nan 8.270 nan 0.000 0.411 22 K N 1.326 121.746 120.400 0.035 0.000 2.530 22 K HA 0.244 4.564 4.320 0.000 0.000 0.338 22 K C -2.889 173.783 176.600 0.120 0.000 1.340 22 K CA -0.898 55.445 56.287 0.093 0.000 1.096 22 K CB 2.204 34.797 32.500 0.155 0.000 1.398 22 K HN -0.042 nan 8.250 nan 0.000 0.503 23 P HA 0.072 nan 4.420 nan 0.000 0.260 23 P C 0.426 177.790 177.300 0.106 0.000 1.185 23 P CA 0.931 64.079 63.100 0.081 0.000 0.763 23 P CB 0.858 32.591 31.700 0.055 0.000 0.776 24 G N 2.873 111.740 108.800 0.111 0.000 2.545 24 G HA2 -0.040 3.920 3.960 0.000 0.000 0.211 24 G HA3 -0.040 3.920 3.960 0.000 0.000 0.211 24 G C -0.567 174.460 174.900 0.211 0.000 1.167 24 G CA -0.469 44.699 45.100 0.114 0.000 1.151 24 G HN 0.570 nan 8.290 nan 0.000 0.581 25 F N -0.202 119.757 119.950 0.016 0.000 2.090 25 F HA 0.135 4.662 4.527 0.000 0.000 0.451 25 F C 1.105 176.902 175.800 -0.005 0.000 1.213 25 F CA 1.922 59.927 58.000 0.009 0.000 1.457 25 F CB -0.642 38.363 39.000 0.009 0.000 2.319 25 F HN 2.116 nan 8.300 nan 0.000 0.728 26 A N 3.377 126.302 122.820 0.174 0.000 2.599 26 A HA 0.294 4.614 4.320 0.000 0.000 0.162 26 A C 0.042 177.657 177.584 0.051 0.000 1.654 26 A CA 0.387 52.496 52.037 0.120 0.000 1.214 26 A CB -0.053 18.973 19.000 0.043 0.000 1.505 26 A HN 1.445 nan 8.150 nan 0.000 0.481 27 V N 2.244 122.121 119.914 -0.063 0.000 2.613 27 V HA 0.217 4.337 4.120 0.000 0.000 0.289 27 V C 1.251 177.273 176.094 -0.120 0.000 0.985 27 V CA 0.980 63.174 62.300 -0.176 0.000 1.181 27 V CB 0.451 32.028 31.823 -0.410 0.000 0.883 27 V HN 0.861 nan 8.190 nan 0.000 0.465 28 A N 6.156 128.915 122.820 -0.102 0.000 2.238 28 A HA 0.234 4.554 4.320 0.000 0.000 0.208 28 A C 1.012 178.505 177.584 -0.152 0.000 1.177 28 A CA 0.555 52.563 52.037 -0.048 0.000 0.804 28 A CB -0.358 18.662 19.000 0.034 0.000 0.823 28 A HN 1.088 nan 8.150 nan 0.000 0.482 29 K N -4.545 115.666 120.400 -0.315 0.000 1.312 29 K HA -0.307 4.013 4.320 0.000 0.000 0.723 29 K C 0.380 176.825 176.600 -0.259 0.000 1.921 29 K CA 0.879 56.886 56.287 -0.467 0.000 1.159 29 K CB -1.095 30.979 32.500 -0.710 0.000 2.100 29 K HN 0.498 nan 8.250 nan 0.000 0.497 30 Y N -3.328 116.945 120.300 -0.045 0.000 2.765 30 Y HA -0.478 4.072 4.550 0.000 0.000 0.475 30 Y C 1.981 177.866 175.900 -0.024 0.000 1.123 30 Y CA 2.161 60.247 58.100 -0.023 0.000 2.832 30 Y CB -2.127 36.319 38.460 -0.022 0.000 1.104 30 Y HN 0.719 nan 8.280 nan 0.000 0.602 31 V N -2.470 117.542 119.914 0.162 0.000 0.516 31 V HA -0.482 3.638 4.120 0.000 0.000 0.092 31 V C 1.302 177.431 176.094 0.058 0.000 2.243 31 V CA 2.883 65.223 62.300 0.067 0.000 3.573 31 V CB -1.094 30.743 31.823 0.023 0.000 0.862 31 V HN 1.002 nan 8.190 nan 0.000 0.902 32 R N 0.445 120.984 120.500 0.065 0.000 3.246 32 R HA -0.208 4.131 4.340 0.000 0.000 0.260 32 R C 0.152 176.465 176.300 0.023 0.000 1.034 32 R CA 1.465 57.591 56.100 0.042 0.000 0.691 32 R CB -1.273 29.046 30.300 0.031 0.000 1.186 32 R HN 1.287 nan 8.270 nan 0.000 0.416 33 M N -1.355 118.257 119.600 0.020 0.000 5.650 33 M HA 0.089 4.569 4.480 0.000 0.000 0.670 33 M C -0.367 175.938 176.300 0.007 0.000 2.410 33 M CA 0.182 55.488 55.300 0.011 0.000 0.292 33 M CB 0.382 32.986 32.600 0.007 0.000 1.452 33 M HN 0.469 nan 8.290 nan 0.000 0.712 34 S N -0.859 114.846 115.700 0.009 0.000 3.279 34 S HA -0.063 4.407 4.470 0.000 0.000 0.857 34 S C -2.479 172.120 174.600 -0.003 0.000 1.106 34 S CA 0.042 58.245 58.200 0.004 0.000 1.112 34 S CB -1.619 61.583 63.200 0.004 0.000 0.785 34 S HN 0.520 nan 8.310 nan 0.000 0.263 35 P HA 0.100 nan 4.420 nan 0.000 0.251 35 P C 1.190 178.481 177.300 -0.015 0.000 1.251 35 P CA 0.623 63.710 63.100 -0.022 0.000 0.763 35 P CB 0.042 31.725 31.700 -0.029 0.000 1.067 36 R N -0.029 120.467 120.500 -0.006 0.000 2.221 36 R HA 0.167 4.507 4.340 0.000 0.000 0.195 36 R C 1.751 178.050 176.300 -0.001 0.000 0.956 36 R CA 1.073 57.172 56.100 -0.002 0.000 1.064 36 R CB -0.281 30.020 30.300 0.001 0.000 1.049 36 R HN -0.127 nan 8.270 nan 0.000 0.534 37 K N -0.115 120.284 120.400 -0.002 0.000 2.393 37 K HA 0.124 4.444 4.320 0.000 0.000 0.193 37 K C 1.107 177.705 176.600 -0.005 0.000 1.026 37 K CA 0.285 56.571 56.287 -0.001 0.000 1.064 37 K CB 0.497 32.997 32.500 0.000 0.000 0.833 37 K HN -0.003 nan 8.250 nan 0.000 0.521 38 V N 1.003 120.911 119.914 -0.009 0.000 2.223 38 V HA -0.233 3.887 4.120 0.000 0.000 0.244 38 V C 2.246 178.333 176.094 -0.013 0.000 1.045 38 V CA 1.819 64.110 62.300 -0.015 0.000 1.000 38 V CB -0.502 31.305 31.823 -0.027 0.000 0.635 38 V HN 0.285 nan 8.190 nan 0.000 0.445 39 R N 0.111 120.604 120.500 -0.012 0.000 2.185 39 R HA -0.202 4.138 4.340 0.000 0.000 0.247 39 R C 1.896 178.196 176.300 0.000 0.000 1.159 39 R CA 1.471 57.568 56.100 -0.004 0.000 0.988 39 R CB -1.057 29.244 30.300 0.002 0.000 0.871 39 R HN 0.465 nan 8.270 nan 0.000 0.458 40 L N -0.235 120.988 121.223 -0.000 0.000 2.353 40 L HA -0.040 4.300 4.340 0.000 0.000 0.220 40 L C 1.068 177.939 176.870 0.001 0.000 1.133 40 L CA 1.282 56.123 54.840 0.002 0.000 0.798 40 L CB 0.194 42.254 42.059 0.002 0.000 0.922 40 L HN 0.179 nan 8.230 nan 0.000 0.445 41 V N -5.063 114.850 119.914 -0.002 0.000 2.988 41 V HA 0.315 4.435 4.120 0.000 0.000 0.356 41 V C 0.748 176.839 176.094 -0.005 0.000 1.380 41 V CA 0.306 62.603 62.300 -0.004 0.000 1.184 41 V CB 0.108 31.926 31.823 -0.009 0.000 1.204 41 V HN -0.008 nan 8.190 nan 0.000 0.530 42 V N -0.926 118.987 119.914 -0.001 0.000 3.332 42 V HA 0.266 4.386 4.120 0.000 0.000 0.263 42 V C 1.506 177.605 176.094 0.009 0.000 1.562 42 V CA 0.878 63.179 62.300 0.002 0.000 1.040 42 V CB 0.912 32.735 31.823 0.000 0.000 0.857 42 V HN 0.564 nan 8.190 nan 0.000 0.428 43 D N 0.263 120.668 120.400 0.009 0.000 2.319 43 D HA 0.066 4.706 4.640 0.000 0.000 0.230 43 D C 1.330 177.637 176.300 0.012 0.000 1.094 43 D CA 0.702 54.709 54.000 0.012 0.000 0.856 43 D CB 0.470 41.277 40.800 0.011 0.000 0.915 43 D HN 0.245 nan 8.370 nan 0.000 0.517 44 V N 0.375 120.295 119.914 0.011 0.000 3.359 44 V HA 0.102 4.222 4.120 0.000 0.000 0.245 44 V C 1.503 177.605 176.094 0.013 0.000 1.247 44 V CA 0.146 62.453 62.300 0.012 0.000 1.145 44 V CB 0.018 31.847 31.823 0.010 0.000 0.906 44 V HN 0.301 nan 8.190 nan 0.000 0.464 45 I N -0.798 119.779 120.570 0.012 0.000 2.528 45 I HA 0.320 4.490 4.170 0.000 0.000 0.276 45 I C 0.926 177.056 176.117 0.023 0.000 1.056 45 I CA -0.053 61.255 61.300 0.013 0.000 1.858 45 I CB -0.459 37.545 38.000 0.006 0.000 1.448 45 I HN -0.026 nan 8.210 nan 0.000 0.776 46 R N 2.707 123.223 120.500 0.026 0.000 2.788 46 R HA 0.481 4.821 4.340 0.000 0.000 0.264 46 R C 0.313 176.641 176.300 0.047 0.000 1.267 46 R CA -0.122 55.999 56.100 0.035 0.000 1.213 46 R CB 0.065 30.382 30.300 0.029 0.000 1.256 46 R HN 0.786 nan 8.270 nan 0.000 0.556 47 G N -0.819 108.007 108.800 0.044 0.000 2.404 47 G HA2 0.218 4.178 3.960 0.000 0.000 0.298 47 G HA3 0.218 4.178 3.960 0.000 0.000 0.298 47 G C -1.458 173.457 174.900 0.025 0.000 1.577 47 G CA -1.194 43.934 45.100 0.047 0.000 0.847 47 G HN -0.021 nan 8.290 nan 0.000 0.598 48 K N 0.027 120.434 120.400 0.012 0.000 5.502 48 K HA -0.159 4.161 4.320 0.000 0.000 0.379 48 K C 0.566 177.154 176.600 -0.019 0.000 0.908 48 K CA 0.973 57.252 56.287 -0.014 0.000 1.130 48 K CB -0.971 31.523 32.500 -0.008 0.000 1.893 48 K HN 1.107 nan 8.250 nan 0.000 0.379 49 S N 1.471 117.151 115.700 -0.033 0.000 2.589 49 S HA 0.116 4.586 4.470 0.000 0.000 0.306 49 S C 1.105 175.684 174.600 -0.036 0.000 1.221 49 S CA 0.427 58.606 58.200 -0.035 0.000 1.159 49 S CB -0.174 62.999 63.200 -0.044 0.000 0.990 49 S HN 0.495 nan 8.310 nan 0.000 0.514 50 V N 3.849 123.742 119.914 -0.034 0.000 4.654 50 V HA -0.281 3.839 4.120 0.000 0.000 0.261 50 V C 0.944 177.020 176.094 -0.030 0.000 0.471 50 V CA 2.058 64.335 62.300 -0.039 0.000 0.802 50 V CB -2.859 28.940 31.823 -0.039 0.000 0.768 50 V HN 0.951 nan 8.190 nan 0.000 1.286 51 Q N -0.996 118.790 119.800 -0.023 0.000 2.563 51 Q HA 0.210 4.550 4.340 0.000 0.000 0.236 51 Q C 0.360 176.360 176.000 -0.000 0.000 0.792 51 Q CA 0.539 56.334 55.803 -0.013 0.000 0.960 51 Q CB 1.017 29.743 28.738 -0.021 0.000 1.304 51 Q HN 0.724 nan 8.270 nan 0.000 0.566 52 D N -0.901 119.498 120.400 -0.002 0.000 3.216 52 D HA 0.349 4.989 4.640 0.000 0.000 0.348 52 D C -0.277 176.025 176.300 0.003 0.000 1.407 52 D CA 0.255 54.260 54.000 0.009 0.000 0.744 52 D CB 1.495 42.302 40.800 0.012 0.000 1.264 52 D HN 0.193 nan 8.370 nan 0.000 0.543 53 A N 0.226 123.041 122.820 -0.008 0.000 1.780 53 A HA 0.120 4.440 4.320 0.000 0.000 0.208 53 A C 0.766 178.330 177.584 -0.033 0.000 1.761 53 A CA -0.013 52.015 52.037 -0.015 0.000 1.183 53 A CB 0.835 19.824 19.000 -0.018 0.000 1.162 53 A HN 0.082 nan 8.150 nan 0.000 0.472 54 E N 0.249 120.420 120.200 -0.049 0.000 2.349 54 E HA 0.327 4.677 4.350 0.000 0.000 0.265 54 E C -0.373 176.173 176.600 -0.091 0.000 1.064 54 E CA 0.311 56.652 56.400 -0.097 0.000 0.886 54 E CB 0.399 30.038 29.700 -0.103 0.000 1.036 54 E HN 0.291 nan 8.360 nan 0.000 0.413 55 D N 1.065 121.346 120.400 -0.198 0.000 2.328 55 D HA -0.273 4.367 4.640 0.000 0.000 0.167 55 D C 0.877 177.204 176.300 0.045 0.000 1.205 55 D CA 1.445 55.383 54.000 -0.105 0.000 1.128 55 D CB -1.024 39.890 40.800 0.189 0.000 1.157 55 D HN 0.485 nan 8.370 nan 0.000 0.468 56 L N -0.573 120.652 121.223 0.002 0.000 2.477 56 L HA 0.239 4.579 4.340 0.000 0.000 0.220 56 L C 1.525 178.394 176.870 -0.002 0.000 1.106 56 L CA 0.707 55.559 54.840 0.020 0.000 0.851 56 L CB 0.292 42.358 42.059 0.011 0.000 0.994 56 L HN 0.153 nan 8.230 nan 0.000 0.462 57 L N -1.784 119.412 121.223 -0.045 0.000 3.284 57 L HA 0.257 4.597 4.340 0.000 0.000 0.294 57 L C 1.760 178.563 176.870 -0.111 0.000 1.183 57 L CA 0.252 55.059 54.840 -0.056 0.000 1.056 57 L CB 0.047 42.075 42.059 -0.051 0.000 1.513 57 L HN 0.022 nan 8.230 nan 0.000 0.601 58 R N 0.048 120.416 120.500 -0.220 0.000 2.055 58 R HA 0.163 4.503 4.340 0.000 0.000 0.221 58 R C -0.233 175.841 176.300 -0.377 0.000 1.154 58 R CA 1.331 57.182 56.100 -0.415 0.000 0.975 58 R CB -0.280 29.564 30.300 -0.759 0.000 0.869 58 R HN 0.098 nan 8.270 nan 0.000 0.437 59 F N 1.927 121.877 119.950 0.000 0.000 2.335 59 F HA 0.296 4.823 4.527 0.000 0.000 0.365 59 F C -0.361 175.440 175.800 0.001 0.000 1.122 59 F CA -1.223 56.777 58.000 0.000 0.000 1.151 59 F CB 0.969 39.969 39.000 0.000 0.000 1.282 59 F HN 0.060 nan 8.300 nan 0.000 0.513 60 I N 0.540 121.196 120.570 0.144 0.000 2.841 60 I HA 0.330 4.500 4.170 0.000 0.000 0.324 60 I C -2.542 173.611 176.117 0.061 0.000 1.483 60 I CA -1.956 59.393 61.300 0.081 0.000 0.835 60 I CB -0.305 37.719 38.000 0.040 0.000 1.771 60 I HN 0.106 nan 8.210 nan 0.000 0.590 61 P HA -0.229 nan 4.420 nan 0.000 0.014 61 P C 0.015 177.336 177.300 0.034 0.000 0.577 61 P CA 1.654 64.782 63.100 0.048 0.000 1.035 61 P CB -0.422 31.300 31.700 0.037 0.000 1.908 62 R N -3.977 116.543 120.500 0.034 0.000 4.091 62 R HA 0.622 4.962 4.340 0.000 0.000 0.252 62 R C -1.237 175.074 176.300 0.019 0.000 0.962 62 R CA -0.851 55.262 56.100 0.022 0.000 0.763 62 R CB 0.215 30.524 30.300 0.016 0.000 1.819 62 R HN -0.216 nan 8.270 nan 0.000 0.382 63 S N -0.622 115.084 115.700 0.011 0.000 2.774 63 S HA 0.703 5.173 4.470 0.000 0.000 0.297 63 S C -1.264 173.336 174.600 -0.001 0.000 1.143 63 S CA 0.197 58.400 58.200 0.005 0.000 1.090 63 S CB 1.166 64.368 63.200 0.004 0.000 1.019 63 S HN 0.864 nan 8.310 nan 0.000 0.482 64 A N 3.292 126.107 122.820 -0.007 0.000 3.189 64 A HA 0.536 4.856 4.320 0.000 0.000 0.213 64 A C 0.283 177.852 177.584 -0.025 0.000 1.205 64 A CA 0.169 52.198 52.037 -0.012 0.000 1.238 64 A CB -0.335 18.660 19.000 -0.008 0.000 1.268 64 A HN 0.719 nan 8.150 nan 0.000 0.785 65 S N -0.601 115.079 115.700 -0.033 0.000 2.761 65 S HA 0.163 4.633 4.470 0.000 0.000 0.273 65 S C 0.061 174.635 174.600 -0.044 0.000 1.073 65 S CA 0.121 58.289 58.200 -0.053 0.000 1.048 65 S CB 0.111 63.261 63.200 -0.084 0.000 0.955 65 S HN 0.455 nan 8.310 nan 0.000 0.500 66 E N 2.566 122.748 120.200 -0.031 0.000 2.373 66 E HA 0.250 4.600 4.350 0.000 0.000 0.267 66 E C -2.282 174.307 176.600 -0.017 0.000 1.032 66 E CA -1.726 54.660 56.400 -0.023 0.000 0.889 66 E CB -0.099 29.592 29.700 -0.015 0.000 0.984 66 E HN 0.086 nan 8.360 nan 0.000 0.425 67 P HA -0.227 nan 4.420 nan 0.000 0.014 67 P C -0.087 177.207 177.300 -0.010 0.000 0.564 67 P CA 0.785 63.881 63.100 -0.006 0.000 1.034 67 P CB -0.364 31.337 31.700 0.001 0.000 1.907 68 V N -2.896 117.007 119.914 -0.019 0.000 3.602 68 V HA 0.190 4.310 4.120 0.000 0.000 0.186 68 V C 1.625 177.701 176.094 -0.029 0.000 1.444 68 V CA 1.081 63.367 62.300 -0.022 0.000 1.221 68 V CB -0.206 31.603 31.823 -0.023 0.000 1.180 68 V HN 0.221 nan 8.190 nan 0.000 0.554 69 A N -1.059 121.740 122.820 -0.035 0.000 2.070 69 A HA 0.225 4.545 4.320 0.000 0.000 0.202 69 A C 1.735 179.296 177.584 -0.038 0.000 1.277 69 A CA 0.372 52.384 52.037 -0.043 0.000 0.872 69 A CB 0.093 19.056 19.000 -0.062 0.000 0.933 69 A HN 0.211 nan 8.150 nan 0.000 0.475 70 K N 0.326 120.705 120.400 -0.034 0.000 2.442 70 K HA 0.032 4.352 4.320 0.000 0.000 0.198 70 K C 1.267 177.858 176.600 -0.016 0.000 1.042 70 K CA 1.011 57.282 56.287 -0.027 0.000 0.958 70 K CB 0.128 32.614 32.500 -0.023 0.000 0.766 70 K HN 0.378 nan 8.250 nan 0.000 0.474 71 V N 0.123 120.028 119.914 -0.015 0.000 3.379 71 V HA -0.044 4.076 4.120 0.000 0.000 0.249 71 V C 1.692 177.778 176.094 -0.013 0.000 1.184 71 V CA 0.229 62.524 62.300 -0.009 0.000 1.106 71 V CB 0.034 31.852 31.823 -0.008 0.000 0.826 71 V HN 0.076 nan 8.190 nan 0.000 0.465 72 L N 2.405 123.616 121.223 -0.020 0.000 2.549 72 L HA -0.017 4.323 4.340 0.000 0.000 0.229 72 L C 1.449 178.309 176.870 -0.017 0.000 1.158 72 L CA 1.852 56.679 54.840 -0.022 0.000 0.842 72 L CB -0.825 41.218 42.059 -0.026 0.000 0.952 72 L HN 0.715 nan 8.230 nan 0.000 0.452 73 N N -3.669 115.021 118.700 -0.016 0.000 2.299 73 N HA 0.011 4.751 4.740 0.000 0.000 0.246 73 N C 1.169 176.677 175.510 -0.004 0.000 1.254 73 N CA 0.478 53.520 53.050 -0.013 0.000 0.879 73 N CB 0.225 38.700 38.487 -0.020 0.000 1.214 73 N HN 0.052 nan 8.380 nan 0.000 0.510 74 S N 0.158 115.859 115.700 0.002 0.000 2.496 74 S HA 0.171 4.641 4.470 0.000 0.000 0.224 74 S C 1.936 176.550 174.600 0.023 0.000 0.996 74 S CA 0.570 58.778 58.200 0.013 0.000 0.927 74 S CB -0.039 63.172 63.200 0.017 0.000 0.774 74 S HN 0.509 nan 8.310 nan 0.000 0.524 75 A N 1.522 124.354 122.820 0.020 0.000 1.897 75 A HA 0.046 4.366 4.320 0.000 0.000 0.215 75 A C 2.059 179.654 177.584 0.018 0.000 1.181 75 A CA 1.398 53.454 52.037 0.030 0.000 0.620 75 A CB -0.499 18.513 19.000 0.021 0.000 0.821 75 A HN 0.445 nan 8.150 nan 0.000 0.443 76 K N 0.416 120.819 120.400 0.004 0.000 2.147 76 K HA 0.065 4.385 4.320 0.000 0.000 0.205 76 K C 2.011 178.612 176.600 0.002 0.000 1.049 76 K CA 1.251 57.536 56.287 -0.004 0.000 0.936 76 K CB -0.599 31.894 32.500 -0.012 0.000 0.722 76 K HN 0.429 nan 8.250 nan 0.000 0.446 77 A N 0.775 123.600 122.820 0.009 0.000 2.019 77 A HA -0.181 4.139 4.320 0.000 0.000 0.219 77 A C 1.539 179.135 177.584 0.020 0.000 1.164 77 A CA 1.909 53.955 52.037 0.014 0.000 0.644 77 A CB -0.553 18.455 19.000 0.014 0.000 0.805 77 A HN 0.459 nan 8.150 nan 0.000 0.449 78 N N -0.495 118.218 118.700 0.022 0.000 2.409 78 N HA 0.209 4.949 4.740 0.000 0.000 0.174 78 N C 1.369 176.888 175.510 0.016 0.000 1.037 78 N CA 0.611 53.677 53.050 0.026 0.000 0.898 78 N CB -0.035 38.474 38.487 0.037 0.000 1.010 78 N HN 0.395 nan 8.380 nan 0.000 0.445 79 A N 0.730 123.552 122.820 0.003 0.000 2.276 79 A HA 0.137 4.457 4.320 0.000 0.000 0.212 79 A C 1.780 179.334 177.584 -0.050 0.000 1.230 79 A CA -0.029 51.991 52.037 -0.028 0.000 0.844 79 A CB -0.493 18.492 19.000 -0.025 0.000 0.860 79 A HN 0.304 nan 8.150 nan 0.000 0.486 80 L N -1.534 119.685 121.223 -0.006 0.000 1.976 80 L HA -0.062 4.278 4.340 0.000 0.000 0.209 80 L C 0.838 177.740 176.870 0.053 0.000 1.071 80 L CA 1.476 56.333 54.840 0.027 0.000 0.746 80 L CB 0.074 42.165 42.059 0.053 0.000 0.890 80 L HN 0.595 nan 8.230 nan 0.000 0.432 81 H N -0.742 118.332 119.070 0.006 0.000 5.726 81 H HA 0.112 4.668 4.556 0.000 0.000 0.782 81 H C -0.631 174.701 175.328 0.006 0.000 1.820 81 H CA 0.004 56.056 56.048 0.006 0.000 1.400 81 H CB -0.257 29.507 29.762 0.004 0.000 4.242 81 H HN 0.442 nan 8.280 nan 0.000 0.668 82 N N -0.028 118.719 118.700 0.079 0.000 2.113 82 N HA -0.005 4.735 4.740 0.000 0.000 0.236 82 N C 0.004 175.533 175.510 0.032 0.000 1.263 82 N CA -0.010 53.075 53.050 0.058 0.000 0.831 82 N CB 1.756 40.267 38.487 0.041 0.000 1.259 82 N HN 0.297 nan 8.380 nan 0.000 0.469 83 D N 0.685 121.090 120.400 0.008 0.000 2.374 83 D HA 0.253 4.893 4.640 0.000 0.000 0.239 83 D C 0.286 176.561 176.300 -0.041 0.000 0.991 83 D CA -0.298 53.702 54.000 0.000 0.000 0.960 83 D CB 1.866 42.673 40.800 0.012 0.000 1.284 83 D HN -0.190 nan 8.370 nan 0.000 0.512 84 E N 1.317 121.502 120.200 -0.025 0.000 4.395 84 E HA 0.120 4.470 4.350 0.000 0.000 0.464 84 E C 0.810 177.368 176.600 -0.071 0.000 1.522 84 E CA -0.039 56.335 56.400 -0.043 0.000 2.845 84 E CB -0.056 29.640 29.700 -0.006 0.000 1.408 84 E HN 0.506 nan 8.360 nan 0.000 0.692 85 M N -2.106 117.467 119.600 -0.046 0.000 7.319 85 M HA -0.286 4.194 4.480 0.000 0.000 0.127 85 M C 0.224 176.476 176.300 -0.080 0.000 0.480 85 M CA 1.276 56.548 55.300 -0.047 0.000 1.311 85 M CB -1.892 30.687 32.600 -0.035 0.000 0.421 85 M HN 0.562 nan 8.290 nan 0.000 0.549 86 L N -1.731 119.448 121.223 -0.073 0.000 3.146 86 L HA 0.462 4.802 4.340 0.000 0.000 0.229 86 L C 1.233 178.060 176.870 -0.072 0.000 2.007 86 L CA -0.282 54.513 54.840 -0.074 0.000 2.100 86 L CB 1.088 43.114 42.059 -0.055 0.000 2.137 86 L HN 0.895 nan 8.230 nan 0.000 0.564 87 E N -0.185 119.977 120.200 -0.063 0.000 3.596 87 E HA -0.035 4.315 4.350 0.000 0.000 0.188 87 E C -0.348 176.208 176.600 -0.074 0.000 1.232 87 E CA -0.032 56.334 56.400 -0.058 0.000 1.460 87 E CB 0.657 30.336 29.700 -0.036 0.000 1.513 87 E HN 0.543 nan 8.360 nan 0.000 0.530 88 D N 1.365 121.726 120.400 -0.065 0.000 2.801 88 D HA 0.124 4.764 4.640 0.000 0.000 0.232 88 D C 0.097 176.333 176.300 -0.107 0.000 1.128 88 D CA 0.296 54.251 54.000 -0.075 0.000 1.003 88 D CB 0.037 40.808 40.800 -0.048 0.000 1.110 88 D HN 0.089 nan 8.370 nan 0.000 0.477 89 R N 0.715 121.118 120.500 -0.161 0.000 3.960 89 R HA 0.287 4.627 4.340 0.000 0.000 0.136 89 R C -1.089 174.988 176.300 -0.373 0.000 0.728 89 R CA -0.497 55.454 56.100 -0.248 0.000 0.486 89 R CB 0.205 30.420 30.300 -0.141 0.000 1.444 89 R HN 0.055 nan 8.270 nan 0.000 0.337 90 L N 0.420 121.449 121.223 -0.323 0.000 0.588 90 L HA -0.244 4.096 4.340 0.000 0.000 0.356 90 L C -0.353 176.231 176.870 -0.476 0.000 1.005 90 L CA 1.010 55.698 54.840 -0.254 0.000 1.223 90 L CB -1.025 40.941 42.059 -0.155 0.000 0.021 90 L HN 0.817 nan 8.230 nan 0.000 0.093 91 F N -0.243 119.704 119.950 -0.005 0.000 1.975 91 F HA 0.298 4.825 4.527 0.000 0.000 0.259 91 F C 0.834 176.632 175.800 -0.003 0.000 1.011 91 F CA 0.686 58.684 58.000 -0.004 0.000 1.196 91 F CB 0.223 39.222 39.000 -0.003 0.000 1.427 91 F HN 0.217 nan 8.300 nan 0.000 0.669 92 V N 2.920 122.961 119.914 0.212 0.000 3.677 92 V HA -0.287 3.833 4.120 0.000 0.000 0.479 92 V C 0.819 176.974 176.094 0.102 0.000 0.682 92 V CA 0.051 62.418 62.300 0.112 0.000 1.977 92 V CB -1.246 30.621 31.823 0.073 0.000 2.402 92 V HN 0.432 nan 8.190 nan 0.000 0.501 93 K N 2.550 122.986 120.400 0.060 0.000 1.991 93 K HA -0.113 4.207 4.320 0.000 0.000 0.212 93 K C 1.158 177.769 176.600 0.019 0.000 1.049 93 K CA 2.286 58.583 56.287 0.015 0.000 0.932 93 K CB 0.263 32.757 32.500 -0.011 0.000 0.717 93 K HN 0.888 nan 8.250 nan 0.000 0.441 94 E N -2.054 118.162 120.200 0.027 0.000 4.380 94 E HA 0.582 4.932 4.350 0.000 0.000 0.137 94 E C -1.540 175.087 176.600 0.044 0.000 1.142 94 E CA -0.787 55.631 56.400 0.030 0.000 0.794 94 E CB 1.364 31.077 29.700 0.021 0.000 1.904 94 E HN 0.125 nan 8.360 nan 0.000 0.423 95 A N 0.288 123.145 122.820 0.062 0.000 2.583 95 A HA 0.573 4.893 4.320 0.000 0.000 0.298 95 A C -2.215 175.458 177.584 0.149 0.000 1.055 95 A CA -0.483 51.600 52.037 0.078 0.000 0.714 95 A CB 0.859 19.884 19.000 0.042 0.000 1.277 95 A HN 0.579 nan 8.150 nan 0.000 0.406 96 Y N 0.786 121.074 120.300 -0.021 0.000 2.521 96 Y HA 0.636 5.186 4.550 0.000 0.000 0.326 96 Y C -1.065 174.818 175.900 -0.029 0.000 1.176 96 Y CA -0.385 57.697 58.100 -0.029 0.000 1.079 96 Y CB 1.027 39.462 38.460 -0.042 0.000 1.341 96 Y HN 1.846 nan 8.280 nan 0.000 0.456 97 V N 0.659 120.133 119.914 -0.733 0.000 3.103 97 V HA 0.868 4.988 4.120 0.000 0.000 0.311 97 V C -1.511 174.259 176.094 -0.539 0.000 1.322 97 V CA -0.452 61.414 62.300 -0.723 0.000 1.063 97 V CB 2.210 33.876 31.823 -0.262 0.000 1.090 97 V HN 0.946 nan 8.190 nan 0.000 0.462 98 D N -1.272 118.921 120.400 -0.344 0.000 2.838 98 D HA 0.736 5.376 4.640 0.000 0.000 0.334 98 D C 0.017 176.270 176.300 -0.078 0.000 1.315 98 D CA 0.238 54.130 54.000 -0.181 0.000 0.917 98 D CB 2.006 42.682 40.800 -0.207 0.000 1.435 98 D HN 0.985 nan 8.370 nan 0.000 0.517 99 A N -0.596 122.198 122.820 -0.043 0.000 2.896 99 A HA 0.860 5.180 4.320 0.000 0.000 0.232 99 A C 0.448 178.040 177.584 0.013 0.000 1.809 99 A CA 0.741 52.775 52.037 -0.005 0.000 0.855 99 A CB 0.159 19.159 19.000 -0.000 0.000 1.773 99 A HN 0.710 nan 8.150 nan 0.000 0.644 100 G N -2.769 106.044 108.800 0.021 0.000 2.320 100 G HA2 0.471 4.431 3.960 0.000 0.000 0.296 100 G HA3 0.471 4.431 3.960 0.000 0.000 0.296 100 G C -3.348 171.573 174.900 0.035 0.000 1.306 100 G CA -0.599 44.517 45.100 0.026 0.000 0.836 100 G HN 0.528 nan 8.290 nan 0.000 0.517 101 P HA 0.252 nan 4.420 nan 0.000 0.261 101 P C 0.424 177.771 177.300 0.079 0.000 1.183 101 P CA 0.592 63.728 63.100 0.060 0.000 0.761 101 P CB 0.795 32.539 31.700 0.074 0.000 0.785 102 T N 0.997 115.586 114.554 0.058 0.000 2.708 102 T HA 0.763 5.113 4.350 0.000 0.000 0.256 102 T C -0.942 173.783 174.700 0.043 0.000 0.946 102 T CA -0.798 61.334 62.100 0.052 0.000 1.039 102 T CB 0.761 69.651 68.868 0.037 0.000 1.557 102 T HN 0.211 nan 8.240 nan 0.000 0.576 103 L N 0.398 121.639 121.223 0.031 0.000 2.737 103 L HA 0.419 4.759 4.340 0.000 0.000 0.261 103 L C -1.077 175.802 176.870 0.016 0.000 0.949 103 L CA -0.518 54.336 54.840 0.023 0.000 0.952 103 L CB 1.464 43.536 42.059 0.020 0.000 1.337 103 L HN 0.725 nan 8.230 nan 0.000 0.430 104 K N 4.732 125.141 120.400 0.014 0.000 2.437 104 K HA 0.125 4.445 4.320 0.000 0.000 0.277 104 K C 0.260 176.865 176.600 0.008 0.000 1.073 104 K CA 0.198 56.491 56.287 0.010 0.000 1.105 104 K CB 0.598 33.103 32.500 0.009 0.000 0.881 104 K HN 0.516 nan 8.250 nan 0.000 0.475 105 R N 1.912 122.415 120.500 0.006 0.000 2.977 105 R HA 0.177 4.517 4.340 0.000 0.000 0.161 105 R C 0.134 176.436 176.300 0.003 0.000 0.805 105 R CA -0.241 55.862 56.100 0.004 0.000 1.044 105 R CB -0.668 29.634 30.300 0.003 0.000 1.433 105 R HN 0.494 nan 8.270 nan 0.000 0.570 106 L N 0.458 121.683 121.223 0.004 0.000 1.697 106 L HA -0.218 4.122 4.340 0.000 0.000 0.351 106 L C 0.011 176.882 176.870 0.002 0.000 1.100 106 L CA 1.433 56.274 54.840 0.003 0.000 1.229 106 L CB -0.525 41.536 42.059 0.003 0.000 0.585 106 L HN 0.467 nan 8.230 nan 0.000 0.258 107 I N -0.288 120.283 120.570 0.002 0.000 2.623 107 I HA 0.333 4.503 4.170 0.000 0.000 0.265 107 I C -2.273 173.844 176.117 0.001 0.000 1.365 107 I CA -1.165 60.136 61.300 0.001 0.000 1.203 107 I CB 1.125 39.126 38.000 0.001 0.000 1.522 107 I HN 0.579 nan 8.210 nan 0.000 0.442 108 P HA -0.063 nan 4.420 nan 0.000 0.269 108 P C -0.176 177.125 177.300 0.001 0.000 1.153 108 P CA 0.319 63.420 63.100 0.002 0.000 0.754 108 P CB 0.554 32.254 31.700 0.001 0.000 0.758 109 R N 2.555 123.056 120.500 0.002 0.000 1.864 109 R HA 0.622 4.962 4.340 0.000 0.000 0.174 109 R C 0.672 176.973 176.300 0.001 0.000 1.773 109 R CA 1.291 57.392 56.100 0.002 0.000 1.381 109 R CB -0.417 29.884 30.300 0.002 0.000 1.066 109 R HN 0.543 nan 8.270 nan 0.000 0.482 110 A N -1.048 121.773 122.820 0.001 0.000 1.936 110 A HA 0.481 4.801 4.320 0.000 0.000 0.162 110 A C -0.761 176.824 177.584 0.001 0.000 1.462 110 A CA -0.448 51.590 52.037 0.001 0.000 2.725 110 A CB -0.231 18.770 19.000 0.001 0.000 3.017 110 A HN 0.169 nan 8.150 nan 0.000 1.262 111 R N 0.063 120.564 120.500 0.001 0.000 2.971 111 R HA 0.423 4.763 4.340 0.000 0.000 0.278 111 R C 1.182 177.483 176.300 0.002 0.000 1.022 111 R CA 1.826 57.927 56.100 0.001 0.000 1.187 111 R CB -0.833 29.468 30.300 0.001 0.000 1.126 111 R HN 2.242 nan 8.270 nan 0.000 0.510 112 G N -0.667 108.134 108.800 0.001 0.000 2.512 112 G HA2 -0.280 3.680 3.960 0.000 0.000 0.240 112 G HA3 -0.280 3.680 3.960 0.000 0.000 0.240 112 G C 0.499 175.400 174.900 0.002 0.000 1.246 112 G CA 0.130 45.231 45.100 0.002 0.000 0.919 112 G HN 0.460 nan 8.290 nan 0.000 0.577 113 S N -0.075 115.626 115.700 0.002 0.000 2.566 113 S HA 0.664 5.134 4.470 0.000 0.000 0.234 113 S C 0.714 175.315 174.600 0.002 0.000 1.075 113 S CA 1.848 60.049 58.200 0.002 0.000 0.926 113 S CB 0.506 63.707 63.200 0.002 0.000 0.811 113 S HN 2.131 nan 8.310 nan 0.000 0.518 114 A N 1.426 124.247 122.820 0.002 0.000 2.599 114 A HA 0.582 4.902 4.320 0.000 0.000 0.294 114 A C -1.622 175.964 177.584 0.002 0.000 1.055 114 A CA -0.730 51.308 52.037 0.002 0.000 0.683 114 A CB 0.806 19.807 19.000 0.002 0.000 1.278 114 A HN 0.138 nan 8.150 nan 0.000 0.412 115 N N 1.173 119.874 118.700 0.003 0.000 2.443 115 N HA 0.547 5.287 4.740 0.000 0.000 0.295 115 N C -1.350 174.162 175.510 0.003 0.000 1.076 115 N CA -0.289 52.763 53.050 0.003 0.000 0.919 115 N CB 0.957 39.446 38.487 0.003 0.000 1.176 115 N HN 0.482 nan 8.380 nan 0.000 0.487 116 I N 5.542 126.114 120.570 0.004 0.000 2.521 116 I HA 0.277 4.447 4.170 0.000 0.000 0.277 116 I C 0.428 176.547 176.117 0.005 0.000 1.054 116 I CA -0.512 60.791 61.300 0.004 0.000 1.117 116 I CB 0.579 38.581 38.000 0.004 0.000 1.217 116 I HN 0.522 nan 8.210 nan 0.000 0.469 117 I N 3.560 124.133 120.570 0.005 0.000 3.474 117 I HA 0.727 4.897 4.170 0.000 0.000 0.294 117 I C -0.568 175.554 176.117 0.007 0.000 1.185 117 I CA -0.719 60.584 61.300 0.006 0.000 1.003 117 I CB 1.926 39.929 38.000 0.005 0.000 1.327 117 I HN 0.152 nan 8.210 nan 0.000 0.541 118 K N 1.549 121.954 120.400 0.008 0.000 2.550 118 K HA 0.240 4.560 4.320 0.000 0.000 0.252 118 K C -0.368 176.238 176.600 0.011 0.000 0.943 118 K CA -0.784 55.509 56.287 0.011 0.000 0.806 118 K CB 2.131 34.638 32.500 0.011 0.000 1.289 118 K HN 0.539 nan 8.250 nan 0.000 0.435 119 K N 1.546 121.954 120.400 0.013 0.000 2.209 119 K HA -0.011 4.309 4.320 0.000 0.000 0.204 119 K C 0.022 176.633 176.600 0.017 0.000 1.048 119 K CA 1.049 57.344 56.287 0.014 0.000 0.940 119 K CB -0.067 32.442 32.500 0.015 0.000 0.729 119 K HN 0.706 nan 8.250 nan 0.000 0.451 120 R N -1.673 118.840 120.500 0.021 0.000 1.052 120 R HA -0.187 4.153 4.340 0.000 0.000 0.427 120 R C -0.987 175.332 176.300 0.032 0.000 1.365 120 R CA 1.118 57.231 56.100 0.023 0.000 1.346 120 R CB -1.117 29.193 30.300 0.016 0.000 3.713 120 R HN 0.357 nan 8.270 nan 0.000 0.503 121 T N 0.658 115.233 114.554 0.035 0.000 2.693 121 T HA 0.594 4.944 4.350 0.000 0.000 0.304 121 T C -1.173 173.549 174.700 0.037 0.000 1.471 121 T CA 0.184 62.313 62.100 0.049 0.000 0.993 121 T CB 1.775 70.692 68.868 0.081 0.000 1.554 121 T HN 0.633 nan 8.240 nan 0.000 0.496 122 S N -0.583 115.142 115.700 0.041 0.000 4.163 122 S HA 0.666 5.136 4.470 0.000 0.000 0.246 122 S C -1.794 172.842 174.600 0.060 0.000 1.069 122 S CA -0.207 58.010 58.200 0.030 0.000 1.544 122 S CB 1.029 64.236 63.200 0.012 0.000 1.166 122 S HN 0.917 nan 8.310 nan 0.000 0.747 123 H N 0.739 119.745 119.070 -0.107 0.000 3.455 123 H HA 0.240 4.796 4.556 0.000 0.000 0.351 123 H C -0.047 175.181 175.328 -0.167 0.000 1.554 123 H CA -0.305 55.655 56.048 -0.147 0.000 1.639 123 H CB 0.336 29.995 29.762 -0.172 0.000 2.324 123 H HN 0.491 nan 8.280 nan 0.000 0.399 124 I N 3.518 124.003 120.570 -0.142 0.000 2.163 124 I HA -0.138 4.032 4.170 0.000 0.000 0.243 124 I C 0.102 176.170 176.117 -0.082 0.000 1.085 124 I CA 2.360 63.601 61.300 -0.099 0.000 1.347 124 I CB -0.091 37.849 38.000 -0.101 0.000 1.044 124 I HN 0.871 nan 8.210 nan 0.000 0.408 125 T N 1.934 116.407 114.554 -0.135 0.000 0.690 125 T HA -0.163 4.187 4.350 0.000 0.000 0.758 125 T C -0.449 174.192 174.700 -0.099 0.000 0.990 125 T CA 0.853 62.895 62.100 -0.096 0.000 3.999 125 T CB -1.456 67.379 68.868 -0.055 0.000 2.259 125 T HN 0.326 nan 8.240 nan 0.000 0.391 126 I N 4.715 125.209 120.570 -0.127 0.000 2.531 126 I HA 0.567 4.737 4.170 0.000 0.000 0.283 126 I C -0.409 175.664 176.117 -0.074 0.000 1.083 126 I CA -0.725 60.530 61.300 -0.075 0.000 1.071 126 I CB 1.535 39.502 38.000 -0.054 0.000 1.210 126 I HN 0.539 nan 8.210 nan 0.000 0.450 127 I N 7.712 128.257 120.570 -0.041 0.000 2.865 127 I HA 0.624 4.794 4.170 0.000 0.000 0.302 127 I C -1.192 174.935 176.117 0.017 0.000 1.140 127 I CA -0.813 60.476 61.300 -0.018 0.000 1.021 127 I CB 2.621 40.601 38.000 -0.033 0.000 1.233 127 I HN 0.300 nan 8.210 nan 0.000 0.427 128 V N 4.293 124.227 119.914 0.032 0.000 2.670 128 V HA 0.800 4.920 4.120 0.000 0.000 0.258 128 V C -0.243 175.880 176.094 0.049 0.000 0.906 128 V CA 0.155 62.480 62.300 0.042 0.000 0.887 128 V CB -0.056 31.780 31.823 0.023 0.000 1.059 128 V HN 0.907 nan 8.190 nan 0.000 0.484 129 A N 2.178 125.034 122.820 0.061 0.000 2.446 129 A HA 0.638 4.958 4.320 0.000 0.000 0.199 129 A C 0.463 178.089 177.584 0.070 0.000 1.677 129 A CA -0.166 51.907 52.037 0.059 0.000 1.600 129 A CB 0.119 19.151 19.000 0.054 0.000 1.583 129 A HN 0.508 nan 8.150 nan 0.000 0.551 130 E N 2.361 122.593 120.200 0.053 0.000 2.395 130 E HA 0.025 4.375 4.350 0.000 0.000 0.237 130 E C -0.400 176.229 176.600 0.047 0.000 1.254 130 E CA 0.372 56.798 56.400 0.043 0.000 0.965 130 E CB -0.503 29.210 29.700 0.021 0.000 1.068 130 E HN 0.435 nan 8.360 nan 0.000 0.471 131 K N 0.327 120.782 120.400 0.091 0.000 2.155 131 K HA 0.478 4.798 4.320 0.000 0.000 0.237 131 K C 1.099 177.688 176.600 -0.018 0.000 1.040 131 K CA -0.417 55.942 56.287 0.120 0.000 0.912 131 K CB 0.301 33.011 32.500 0.349 0.000 1.137 131 K HN 0.113 nan 8.250 nan 0.000 0.498 132 G N -0.607 108.110 108.800 -0.138 0.000 2.534 132 G HA2 0.082 4.042 3.960 0.000 0.000 0.220 132 G HA3 0.082 4.042 3.960 0.000 0.000 0.220 132 G C -0.246 174.662 174.900 0.014 0.000 1.699 132 G CA -0.367 44.617 45.100 -0.193 0.000 0.769 132 G HN 0.555 nan 8.290 nan 0.000 0.632 133 N N 0.828 119.606 118.700 0.129 0.000 2.483 133 N HA 0.388 5.128 4.740 0.000 0.000 0.269 133 N C -0.396 175.282 175.510 0.280 0.000 1.209 133 N CA 0.090 53.286 53.050 0.243 0.000 0.969 133 N CB 1.837 40.526 38.487 0.337 0.000 1.173 133 N HN 0.134 nan 8.380 nan 0.000 0.475 134 K N 0.000 120.489 120.400 0.149 0.000 2.780 134 K HA 0.000 4.320 4.320 0.000 0.000 0.191 134 K CA 0.000 56.342 56.287 0.091 0.000 0.838 134 K CB 0.000 32.541 32.500 0.067 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543