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 2zow_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.024 0.000 1.274 1 A CA 0.000 52.043 52.037 0.011 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 T N -1.333 113.242 114.554 0.035 0.000 3.022 2 T HA 0.377 4.864 4.350 0.228 0.000 0.250 2 T C 0.475 175.219 174.700 0.072 0.000 1.060 2 T CA 0.575 62.704 62.100 0.050 0.000 1.013 2 T CB -0.169 68.725 68.868 0.044 0.000 0.982 2 T HN 0.595 nan 8.240 nan 0.000 0.508 3 K N 0.447 120.891 120.400 0.074 0.000 2.469 3 K HA 0.813 5.270 4.320 0.228 0.000 0.254 3 K C -1.279 175.389 176.600 0.114 0.000 0.939 3 K CA -0.932 55.424 56.287 0.115 0.000 0.812 3 K CB 2.607 35.171 32.500 0.107 0.000 1.301 3 K HN 0.215 nan 8.250 nan 0.000 0.433 4 A N 1.024 123.958 122.820 0.190 0.000 2.564 4 A HA 0.873 5.330 4.320 0.228 0.000 0.288 4 A C -1.674 176.108 177.584 0.331 0.000 1.164 4 A CA -0.733 51.397 52.037 0.155 0.000 0.712 4 A CB 2.038 21.010 19.000 -0.047 0.000 1.303 4 A HN 0.403 nan 8.150 nan 0.000 0.418 5 V N -1.198 118.863 119.914 0.246 0.000 3.120 5 V HA 0.671 4.927 4.120 0.228 0.000 0.303 5 V C -1.605 174.590 176.094 0.169 0.000 1.238 5 V CA -0.216 62.205 62.300 0.200 0.000 1.008 5 V CB 1.803 33.671 31.823 0.075 0.000 1.064 5 V HN 1.812 nan 8.190 nan 0.000 0.434 6 C N 4.975 124.353 119.300 0.130 0.000 2.608 6 C HA 0.791 5.387 4.460 0.228 0.000 0.325 6 C C -1.006 173.997 174.990 0.023 0.000 1.147 6 C CA -0.290 58.794 59.018 0.111 0.000 1.359 6 C CB 0.866 28.760 27.740 0.257 0.000 1.912 6 C HN 0.844 nan 8.230 nan 0.000 0.466 7 V N 7.349 127.269 119.914 0.009 0.000 2.370 7 V HA 0.405 4.661 4.120 0.228 0.000 0.279 7 V C 0.050 176.146 176.094 0.003 0.000 1.029 7 V CA -0.265 62.031 62.300 -0.007 0.000 0.870 7 V CB 1.348 33.166 31.823 -0.009 0.000 0.984 7 V HN 0.751 nan 8.190 nan 0.000 0.451 8 L N 5.969 127.194 121.223 0.003 0.000 2.292 8 L HA 0.594 5.071 4.340 0.228 0.000 0.284 8 L C 0.056 176.918 176.870 -0.012 0.000 1.065 8 L CA -0.248 54.594 54.840 0.002 0.000 0.806 8 L CB 0.795 42.863 42.059 0.016 0.000 1.175 8 L HN 0.582 nan 8.230 nan 0.000 0.431 9 K N 1.644 122.034 120.400 -0.017 0.000 2.508 9 K HA 0.823 5.280 4.320 0.228 0.000 0.260 9 K C -0.421 176.163 176.600 -0.026 0.000 0.949 9 K CA -0.778 55.497 56.287 -0.020 0.000 0.834 9 K CB 2.660 35.151 32.500 -0.016 0.000 1.365 9 K HN 0.719 nan 8.250 nan 0.000 0.437 10 G N -0.166 108.619 108.800 -0.026 0.000 2.782 10 G HA2 0.182 4.279 3.960 0.228 0.000 0.304 10 G HA3 0.182 4.279 3.960 0.228 0.000 0.304 10 G C -0.880 174.008 174.900 -0.020 0.000 1.315 10 G CA -0.466 44.617 45.100 -0.028 0.000 0.791 10 G HN 0.512 nan 8.290 nan 0.000 0.519 11 D N -0.197 120.192 120.400 -0.017 0.000 2.339 11 D HA 0.217 4.994 4.640 0.228 0.000 0.217 11 D C 1.195 177.489 176.300 -0.010 0.000 1.050 11 D CA 0.739 54.733 54.000 -0.011 0.000 0.856 11 D CB 1.039 41.834 40.800 -0.007 0.000 0.922 11 D HN 0.447 nan 8.370 nan 0.000 0.518 12 G N 1.055 109.847 108.800 -0.013 0.000 3.217 12 G HA2 0.337 4.434 3.960 0.228 0.000 0.213 12 G HA3 0.337 4.434 3.960 0.228 0.000 0.213 12 G C -1.770 173.120 174.900 -0.017 0.000 1.294 12 G CA -0.590 44.503 45.100 -0.012 0.000 0.987 12 G HN -0.156 nan 8.290 nan 0.000 0.584 13 P HA 0.134 nan 4.420 nan 0.000 0.245 13 P C 0.205 177.485 177.300 -0.033 0.000 1.212 13 P CA 0.068 63.155 63.100 -0.022 0.000 0.774 13 P CB 0.287 31.976 31.700 -0.019 0.000 0.999 14 V N 2.581 122.470 119.914 -0.042 0.000 2.614 14 V HA 0.146 4.402 4.120 0.228 0.000 0.291 14 V C 0.607 176.673 176.094 -0.047 0.000 1.049 14 V CA 0.232 62.497 62.300 -0.058 0.000 1.038 14 V CB 0.581 32.356 31.823 -0.080 0.000 0.980 14 V HN 0.307 nan 8.190 nan 0.000 0.481 15 Q N 3.527 123.299 119.800 -0.047 0.000 2.590 15 Q HA 0.857 5.334 4.340 0.228 0.000 0.295 15 Q C -0.526 175.451 176.000 -0.038 0.000 0.973 15 Q CA -0.859 54.923 55.803 -0.035 0.000 0.768 15 Q CB 2.727 31.449 28.738 -0.027 0.000 1.479 15 Q HN 0.883 nan 8.270 nan 0.000 0.419 16 G N -0.098 108.685 108.800 -0.029 0.000 2.356 16 G HA2 0.505 4.602 3.960 0.228 0.000 0.294 16 G HA3 0.505 4.602 3.960 0.228 0.000 0.294 16 G C -1.649 173.232 174.900 -0.033 0.000 1.423 16 G CA -0.477 44.603 45.100 -0.034 0.000 0.806 16 G HN 0.514 nan 8.290 nan 0.000 0.527 17 T N 1.134 115.657 114.554 -0.052 0.000 2.879 17 T HA 0.584 5.071 4.350 0.228 0.000 0.290 17 T C -0.524 174.071 174.700 -0.175 0.000 0.993 17 T CA -0.411 61.626 62.100 -0.105 0.000 0.975 17 T CB 1.124 69.936 68.868 -0.093 0.000 0.981 17 T HN 0.457 nan 8.240 nan 0.000 0.439 18 I N 3.385 123.816 120.570 -0.231 0.000 2.433 18 I HA 0.431 4.738 4.170 0.228 0.000 0.292 18 I C -0.130 175.672 176.117 -0.525 0.000 1.001 18 I CA -0.745 60.374 61.300 -0.301 0.000 1.119 18 I CB 1.478 39.376 38.000 -0.170 0.000 1.289 18 I HN 0.692 nan 8.210 nan 0.000 0.438 19 H N 5.384 124.284 119.070 -0.282 0.000 2.529 19 H HA 0.676 5.365 4.556 0.221 0.000 0.348 19 H C -1.213 173.907 175.328 -0.346 0.000 1.152 19 H CA -0.222 55.735 56.048 -0.152 0.000 1.202 19 H CB 1.900 31.627 29.762 -0.059 0.000 1.562 19 H HN 0.324 nan 8.280 nan 0.000 0.515 20 F N 0.360 120.405 119.950 0.158 0.000 2.556 20 F HA 0.329 4.972 4.527 0.194 0.000 0.314 20 F C -0.218 175.638 175.800 0.093 0.000 1.106 20 F CA -0.708 57.355 58.000 0.106 0.000 0.911 20 F CB 2.122 41.165 39.000 0.071 0.000 1.190 20 F HN 0.454 nan 8.300 nan 0.000 0.448 21 E N 1.815 122.164 120.200 0.249 0.000 2.275 21 E HA 0.712 5.199 4.350 0.228 0.000 0.270 21 E C -1.415 175.267 176.600 0.137 0.000 0.882 21 E CA -0.963 55.534 56.400 0.161 0.000 0.758 21 E CB 1.903 31.666 29.700 0.106 0.000 1.195 21 E HN 0.764 nan 8.360 nan 0.000 0.419 22 A N 4.610 127.498 122.820 0.112 0.000 2.409 22 A HA 0.310 4.766 4.320 0.228 0.000 0.267 22 A C -0.336 177.293 177.584 0.075 0.000 1.127 22 A CA 0.009 52.103 52.037 0.095 0.000 0.795 22 A CB 0.329 19.377 19.000 0.080 0.000 1.061 22 A HN 0.509 nan 8.150 nan 0.000 0.502 23 K N 3.223 123.665 120.400 0.071 0.000 2.578 23 K HA 0.517 4.974 4.320 0.228 0.000 0.250 23 K C 0.672 177.302 176.600 0.051 0.000 0.955 23 K CA 0.215 56.534 56.287 0.054 0.000 0.825 23 K CB 0.970 33.499 32.500 0.049 0.000 1.151 23 K HN 1.700 nan 8.250 nan 0.000 0.432 24 G N 3.792 112.619 108.800 0.045 0.000 2.611 24 G HA2 -0.367 3.730 3.960 0.228 0.000 0.301 24 G HA3 -0.367 3.730 3.960 0.228 0.000 0.301 24 G C 0.055 174.988 174.900 0.055 0.000 1.233 24 G CA 0.706 45.832 45.100 0.043 0.000 0.993 24 G HN 0.883 nan 8.290 nan 0.000 0.553 25 D N 1.212 121.644 120.400 0.054 0.000 2.491 25 D HA 0.354 5.131 4.640 0.228 0.000 0.228 25 D C 1.014 177.353 176.300 0.065 0.000 1.183 25 D CA 1.009 55.050 54.000 0.070 0.000 0.827 25 D CB -0.503 40.335 40.800 0.063 0.000 0.989 25 D HN 0.964 nan 8.370 nan 0.000 0.494 26 T N -3.316 111.277 114.554 0.065 0.000 2.907 26 T HA 0.665 5.151 4.350 0.228 0.000 0.290 26 T C -0.558 174.196 174.700 0.090 0.000 1.066 26 T CA -0.817 61.321 62.100 0.064 0.000 1.012 26 T CB 1.991 70.889 68.868 0.051 0.000 1.184 26 T HN -0.137 nan 8.240 nan 0.000 0.522 27 V N 1.495 121.472 119.914 0.106 0.000 2.540 27 V HA 0.533 4.790 4.120 0.228 0.000 0.302 27 V C -0.340 175.837 176.094 0.139 0.000 1.035 27 V CA -0.850 61.538 62.300 0.146 0.000 0.873 27 V CB 1.906 33.851 31.823 0.203 0.000 0.992 27 V HN 0.900 nan 8.190 nan 0.000 0.428 28 V N 5.627 125.617 119.914 0.128 0.000 2.383 28 V HA 0.402 4.659 4.120 0.228 0.000 0.275 28 V C -0.100 176.041 176.094 0.079 0.000 1.036 28 V CA -0.395 61.958 62.300 0.089 0.000 0.889 28 V CB 1.582 33.443 31.823 0.063 0.000 0.985 28 V HN 0.612 nan 8.190 nan 0.000 0.459 29 V N 5.205 125.141 119.914 0.036 0.000 2.417 29 V HA 0.723 4.980 4.120 0.228 0.000 0.291 29 V C 0.325 176.373 176.094 -0.077 0.000 1.024 29 V CA -0.228 62.020 62.300 -0.085 0.000 0.861 29 V CB 1.694 33.502 31.823 -0.026 0.000 0.985 29 V HN 1.050 nan 8.190 nan 0.000 0.436 30 T N 0.961 115.449 114.554 -0.110 0.000 2.804 30 T HA 1.001 5.488 4.350 0.228 0.000 0.290 30 T C 0.051 174.733 174.700 -0.030 0.000 1.099 30 T CA -0.189 61.884 62.100 -0.045 0.000 1.011 30 T CB 2.034 70.901 68.868 -0.002 0.000 1.291 30 T HN 1.762 nan 8.240 nan 0.000 0.523 31 G N 0.145 108.952 108.800 0.012 0.000 2.298 31 G HA2 0.447 4.543 3.960 0.228 0.000 0.309 31 G HA3 0.447 4.543 3.960 0.228 0.000 0.309 31 G C -0.603 174.272 174.900 -0.043 0.000 1.279 31 G CA 0.162 45.279 45.100 0.028 0.000 1.042 31 G HN 2.233 nan 8.290 nan 0.000 0.480 32 S N -1.454 114.211 115.700 -0.057 0.000 2.565 32 S HA 0.797 5.404 4.470 0.228 0.000 0.269 32 S C -1.123 173.424 174.600 -0.088 0.000 1.153 32 S CA -0.657 57.495 58.200 -0.080 0.000 0.835 32 S CB 1.899 65.070 63.200 -0.049 0.000 1.122 32 S HN 1.322 nan 8.310 nan 0.000 0.462 33 I N 1.943 122.447 120.570 -0.109 0.000 2.582 33 I HA 0.585 4.892 4.170 0.228 0.000 0.292 33 I C -0.123 175.937 176.117 -0.094 0.000 1.066 33 I CA -0.578 60.659 61.300 -0.106 0.000 1.053 33 I CB 2.624 40.533 38.000 -0.151 0.000 1.241 33 I HN 0.992 nan 8.210 nan 0.000 0.421 34 T N 0.132 114.640 114.554 -0.077 0.000 2.926 34 T HA 0.697 5.184 4.350 0.228 0.000 0.289 34 T C 0.701 175.358 174.700 -0.072 0.000 1.054 34 T CA -0.103 61.958 62.100 -0.066 0.000 1.015 34 T CB 1.828 70.669 68.868 -0.044 0.000 1.167 34 T HN 1.101 nan 8.240 nan 0.000 0.526 35 G N 0.150 108.914 108.800 -0.060 0.000 2.143 35 G HA2 -0.181 3.916 3.960 0.228 0.000 0.249 35 G HA3 -0.181 3.916 3.960 0.228 0.000 0.249 35 G C -0.118 174.737 174.900 -0.075 0.000 0.981 35 G CA 0.216 45.283 45.100 -0.055 0.000 0.665 35 G HN 0.852 nan 8.290 nan 0.000 0.528 36 L N 1.256 122.414 121.223 -0.109 0.000 2.421 36 L HA 0.597 5.073 4.340 0.228 0.000 0.263 36 L C 1.530 178.382 176.870 -0.030 0.000 1.122 36 L CA -0.296 54.440 54.840 -0.174 0.000 0.804 36 L CB 1.064 42.910 42.059 -0.356 0.000 1.150 36 L HN 0.338 nan 8.230 nan 0.000 0.457 37 T N -1.835 112.763 114.554 0.074 0.000 2.913 37 T HA 0.130 4.617 4.350 0.228 0.000 0.297 37 T C -0.027 174.805 174.700 0.219 0.000 1.029 37 T CA -0.796 61.392 62.100 0.147 0.000 1.104 37 T CB 1.016 69.985 68.868 0.169 0.000 0.964 37 T HN 0.635 nan 8.240 nan 0.000 0.532 38 E N 0.795 121.062 120.200 0.113 0.000 2.442 38 E HA 0.403 4.890 4.350 0.228 0.000 0.262 38 E C 0.723 177.369 176.600 0.076 0.000 1.004 38 E CA 0.666 57.117 56.400 0.085 0.000 0.928 38 E CB -0.470 29.253 29.700 0.040 0.000 0.937 38 E HN 1.172 nan 8.360 nan 0.000 0.446 39 G N 3.389 112.223 108.800 0.056 0.000 2.373 39 G HA2 -0.140 3.956 3.960 0.228 0.000 0.634 39 G HA3 -0.140 3.956 3.960 0.228 0.000 0.634 39 G C -1.334 173.532 174.900 -0.057 0.000 1.267 39 G CA -0.442 44.646 45.100 -0.020 0.000 1.008 39 G HN 0.618 nan 8.290 nan 0.000 0.497 40 D N 0.436 120.748 120.400 -0.147 0.000 2.264 40 D HA 0.656 5.433 4.640 0.228 0.000 0.249 40 D C -0.011 176.067 176.300 -0.370 0.000 1.070 40 D CA 0.487 54.407 54.000 -0.133 0.000 0.912 40 D CB 0.852 41.611 40.800 -0.068 0.000 1.193 40 D HN 0.490 nan 8.370 nan 0.000 0.427 41 H N -0.806 118.280 119.070 0.027 0.000 2.759 41 H HA 0.509 5.199 4.556 0.222 0.000 0.354 41 H C 0.454 175.836 175.328 0.089 0.000 1.074 41 H CA -0.821 55.265 56.048 0.063 0.000 1.226 41 H CB 1.686 31.474 29.762 0.044 0.000 1.648 41 H HN 0.403 nan 8.280 nan 0.000 0.529 42 G N 1.415 110.344 108.800 0.215 0.000 2.554 42 G HA2 0.261 4.358 3.960 0.228 0.000 0.238 42 G HA3 0.261 4.358 3.960 0.228 0.000 0.238 42 G C -1.085 173.860 174.900 0.075 0.000 1.259 42 G CA 0.145 45.311 45.100 0.109 0.000 0.843 42 G HN 0.435 nan 8.290 nan 0.000 0.582 43 F N 2.031 121.679 119.950 -0.503 0.000 2.730 43 F HA 0.504 5.068 4.527 0.061 0.000 0.335 43 F C -0.663 174.881 175.800 -0.427 0.000 1.212 43 F CA -0.919 56.892 58.000 -0.315 0.000 1.016 43 F CB 1.075 40.021 39.000 -0.089 0.000 1.290 43 F HN 0.662 nan 8.300 nan 0.000 0.495 44 H N 2.621 121.648 119.070 -0.071 0.000 2.985 44 H HA 0.694 5.386 4.556 0.227 0.000 0.360 44 H C -1.343 173.929 175.328 -0.093 0.000 1.221 44 H CA -1.397 54.563 56.048 -0.147 0.000 1.121 44 H CB 1.891 31.461 29.762 -0.320 0.000 1.854 44 H HN 0.241 nan 8.280 nan 0.000 0.551 45 V N 2.339 122.295 119.914 0.070 0.000 2.432 45 V HA 0.144 4.401 4.120 0.228 0.000 0.275 45 V C 0.110 176.296 176.094 0.152 0.000 1.043 45 V CA -0.369 61.980 62.300 0.082 0.000 0.925 45 V CB 0.289 32.147 31.823 0.057 0.000 0.985 45 V HN 0.695 nan 8.190 nan 0.000 0.466 46 H N 2.742 121.813 119.070 0.002 0.000 2.525 46 H HA 0.225 4.912 4.556 0.220 0.000 0.340 46 H C 0.646 175.911 175.328 -0.105 0.000 1.168 46 H CA -0.503 55.559 56.048 0.023 0.000 1.247 46 H CB 2.263 32.061 29.762 0.060 0.000 1.568 46 H HN 0.660 nan 8.280 nan 0.000 0.536 47 Q N 1.420 121.153 119.800 -0.112 0.000 2.084 47 Q HA -0.086 4.391 4.340 0.228 0.000 0.202 47 Q C -0.514 175.139 176.000 -0.578 0.000 0.978 47 Q CA 1.480 57.019 55.803 -0.441 0.000 0.844 47 Q CB 0.279 28.534 28.738 -0.804 0.000 0.898 47 Q HN 0.308 nan 8.270 nan 0.000 0.426 48 F N -1.121 118.845 119.950 0.026 0.000 2.469 48 F HA 0.447 5.115 4.527 0.235 0.000 0.332 48 F C 0.781 176.564 175.800 -0.027 0.000 1.103 48 F CA -1.136 56.857 58.000 -0.013 0.000 0.979 48 F CB 1.645 40.652 39.000 0.011 0.000 1.137 48 F HN -0.096 nan 8.300 nan 0.000 0.463 49 G N 1.297 110.176 108.800 0.133 0.000 3.741 49 G HA2 0.116 4.212 3.960 0.228 0.000 0.263 49 G HA3 0.116 4.212 3.960 0.228 0.000 0.263 49 G C -0.805 174.130 174.900 0.058 0.000 1.175 49 G CA -0.138 44.991 45.100 0.049 0.000 1.642 49 G HN 0.484 nan 8.290 nan 0.000 0.644 50 D N 0.412 120.867 120.400 0.092 0.000 2.414 50 D HA 0.123 4.900 4.640 0.228 0.000 0.232 50 D C 0.101 176.421 176.300 0.034 0.000 1.070 50 D CA -0.708 53.322 54.000 0.050 0.000 0.839 50 D CB 1.177 42.003 40.800 0.044 0.000 1.079 50 D HN 0.091 nan 8.370 nan 0.000 0.521 51 N N 2.036 120.743 118.700 0.012 0.000 2.321 51 N HA -0.024 4.853 4.740 0.228 0.000 0.242 51 N C 1.170 176.679 175.510 -0.001 0.000 1.141 51 N CA 0.179 53.231 53.050 0.003 0.000 0.864 51 N CB 0.288 38.773 38.487 -0.003 0.000 1.100 51 N HN 0.369 nan 8.380 nan 0.000 0.510 52 T N -3.006 111.547 114.554 -0.002 0.000 2.995 52 T HA -0.084 4.402 4.350 0.228 0.000 0.269 52 T C 0.895 175.592 174.700 -0.005 0.000 1.091 52 T CA 0.850 62.946 62.100 -0.007 0.000 1.128 52 T CB -0.038 68.821 68.868 -0.015 0.000 0.891 52 T HN 0.230 nan 8.240 nan 0.000 0.492 53 Q N 0.650 120.450 119.800 0.000 0.000 3.075 53 Q HA 0.467 4.943 4.340 0.228 0.000 0.318 53 Q C 0.858 176.859 176.000 0.003 0.000 0.907 53 Q CA -0.057 55.748 55.803 0.002 0.000 0.882 53 Q CB 0.110 28.851 28.738 0.006 0.000 1.386 53 Q HN 0.589 nan 8.270 nan 0.000 0.408 54 G N 0.504 109.302 108.800 -0.003 0.000 2.634 54 G HA2 -0.404 3.693 3.960 0.228 0.000 0.309 54 G HA3 -0.404 3.693 3.960 0.228 0.000 0.309 54 G C 0.744 175.635 174.900 -0.015 0.000 1.265 54 G CA 0.383 45.477 45.100 -0.010 0.000 0.998 54 G HN 0.581 nan 8.290 nan 0.000 0.551 55 c N 0.458 119.042 118.600 -0.028 0.000 2.594 55 c HA 0.279 4.986 4.570 0.228 0.000 0.265 55 c C 3.047 177.120 174.090 -0.028 0.000 1.351 55 c CA 1.455 57.752 56.329 -0.053 0.000 1.744 55 c CB -1.198 41.253 42.510 -0.098 0.000 1.890 55 c HN 0.789 nan 8.230 nan 0.000 0.551 56 T N 1.525 116.083 114.554 0.007 0.000 2.867 56 T HA -0.125 4.362 4.350 0.228 0.000 0.268 56 T C 1.895 176.638 174.700 0.071 0.000 1.057 56 T CA 1.899 64.023 62.100 0.041 0.000 1.136 56 T CB -0.285 68.606 68.868 0.038 0.000 0.874 56 T HN 0.736 nan 8.240 nan 0.000 0.466 57 S N 1.443 117.178 115.700 0.058 0.000 2.603 57 S HA 0.254 4.861 4.470 0.228 0.000 0.229 57 S C 2.117 176.815 174.600 0.163 0.000 0.972 57 S CA 0.409 58.659 58.200 0.082 0.000 0.935 57 S CB -0.347 62.874 63.200 0.036 0.000 0.769 57 S HN 0.477 nan 8.310 nan 0.000 0.536 58 A N 1.432 124.338 122.820 0.144 0.000 2.168 58 A HA 0.496 4.953 4.320 0.228 0.000 0.215 58 A C 1.562 179.331 177.584 0.308 0.000 1.152 58 A CA 0.651 52.803 52.037 0.191 0.000 0.716 58 A CB -1.243 17.787 19.000 0.050 0.000 0.794 58 A HN 1.418 nan 8.150 nan 0.000 0.465 59 G N -0.874 108.124 108.800 0.330 0.000 2.693 59 G HA2 -0.143 3.953 3.960 0.228 0.000 0.226 59 G HA3 -0.143 3.953 3.960 0.228 0.000 0.226 59 G C -2.616 172.461 174.900 0.294 0.000 1.354 59 G CA -0.258 45.044 45.100 0.337 0.000 0.873 59 G HN 0.487 nan 8.290 nan 0.000 0.562 60 P HA 0.276 nan 4.420 nan 0.000 0.277 60 P C -0.059 177.138 177.300 -0.170 0.000 1.271 60 P CA -0.401 62.687 63.100 -0.018 0.000 0.795 60 P CB 0.322 31.958 31.700 -0.107 0.000 1.101 61 H N -0.874 117.871 119.070 -0.541 0.000 2.972 61 H HA 0.000 4.704 4.556 0.245 0.000 0.343 61 H C 0.092 175.214 175.328 -0.344 0.000 1.054 61 H CA -0.572 55.126 56.048 -0.584 0.000 1.412 61 H CB -0.011 29.460 29.762 -0.485 0.000 1.385 61 H HN 0.301 nan 8.280 nan 0.000 0.600 62 F N 3.228 123.054 119.950 -0.205 0.000 2.541 62 F HA 0.011 4.665 4.527 0.212 0.000 0.378 62 F C 0.210 175.921 175.800 -0.148 0.000 1.068 62 F CA -0.537 57.356 58.000 -0.179 0.000 1.199 62 F CB 0.026 38.959 39.000 -0.112 0.000 1.091 62 F HN 0.496 nan 8.300 nan 0.000 0.555 63 N N 7.735 126.142 118.700 -0.488 0.000 2.673 63 N HA 0.287 5.163 4.740 0.228 0.000 0.265 63 N C -2.172 173.119 175.510 -0.365 0.000 1.709 63 N CA -1.303 51.502 53.050 -0.408 0.000 0.792 63 N CB 0.568 38.837 38.487 -0.362 0.000 1.286 63 N HN 0.273 nan 8.380 nan 0.000 0.506 64 P HA -0.037 nan 4.420 nan 0.000 0.223 64 P C 0.826 178.038 177.300 -0.145 0.000 1.151 64 P CA 0.673 63.604 63.100 -0.282 0.000 0.787 64 P CB 0.601 32.120 31.700 -0.302 0.000 0.788 65 L N -0.834 120.304 121.223 -0.143 0.000 2.592 65 L HA 0.144 4.621 4.340 0.228 0.000 0.227 65 L C 0.410 177.253 176.870 -0.045 0.000 1.127 65 L CA -0.060 54.738 54.840 -0.070 0.000 0.884 65 L CB -0.619 41.401 42.059 -0.065 0.000 1.065 65 L HN -0.162 nan 8.230 nan 0.000 0.457 66 S N 0.834 116.506 115.700 -0.047 0.000 3.608 66 S HA -0.170 4.437 4.470 0.228 0.000 0.382 66 S C 0.180 174.786 174.600 0.010 0.000 0.945 66 S CA 0.922 59.113 58.200 -0.015 0.000 1.256 66 S CB -1.128 62.062 63.200 -0.016 0.000 0.913 66 S HN 0.452 nan 8.310 nan 0.000 0.518 67 K N 0.378 120.805 120.400 0.045 0.000 2.258 67 K HA 0.479 4.936 4.320 0.228 0.000 0.236 67 K C 0.276 176.901 176.600 0.041 0.000 1.008 67 K CA -1.061 55.237 56.287 0.019 0.000 0.869 67 K CB 1.146 33.628 32.500 -0.029 0.000 1.171 67 K HN 0.113 nan 8.250 nan 0.000 0.447 68 K N 0.731 121.093 120.400 -0.064 0.000 2.107 68 K HA 0.084 4.540 4.320 0.228 0.000 0.251 68 K C -0.154 176.166 176.600 -0.467 0.000 1.012 68 K CA -0.419 55.790 56.287 -0.130 0.000 0.920 68 K CB 0.364 32.816 32.500 -0.079 0.000 1.033 68 K HN 0.484 nan 8.250 nan 0.000 0.478 69 H N -0.723 117.958 119.070 -0.649 0.000 2.815 69 H HA 0.268 4.960 4.556 0.227 0.000 0.350 69 H C -0.013 175.115 175.328 -0.333 0.000 1.080 69 H CA 0.950 56.552 56.048 -0.744 0.000 1.433 69 H CB 0.617 30.169 29.762 -0.350 0.000 1.432 69 H HN 0.656 nan 8.280 nan 0.000 0.592 70 G N 1.826 110.122 108.800 -0.839 0.000 2.827 70 G HA2 0.498 4.595 3.960 0.228 0.000 0.296 70 G HA3 0.498 4.595 3.960 0.228 0.000 0.296 70 G C -0.444 174.172 174.900 -0.473 0.000 1.362 70 G CA -0.546 44.272 45.100 -0.470 0.000 0.809 70 G HN 0.892 nan 8.290 nan 0.000 0.522 71 G N -0.824 107.853 108.800 -0.206 0.000 2.528 71 G HA2 0.564 4.661 3.960 0.228 0.000 0.289 71 G HA3 0.564 4.661 3.960 0.228 0.000 0.289 71 G C -0.897 173.950 174.900 -0.089 0.000 1.192 71 G CA -0.901 44.137 45.100 -0.103 0.000 0.921 71 G HN 0.357 nan 8.290 nan 0.000 0.512 72 P HA -0.076 nan 4.420 nan 0.000 0.222 72 P C 0.973 178.257 177.300 -0.027 0.000 1.147 72 P CA 1.150 64.240 63.100 -0.017 0.000 0.790 72 P CB 0.321 32.039 31.700 0.029 0.000 0.780 73 K N -0.792 119.593 120.400 -0.026 0.000 2.426 73 K HA 0.067 4.524 4.320 0.228 0.000 0.193 73 K C 0.374 176.950 176.600 -0.040 0.000 1.028 73 K CA 0.071 56.342 56.287 -0.026 0.000 1.047 73 K CB 0.009 32.500 32.500 -0.016 0.000 0.821 73 K HN 0.212 nan 8.250 nan 0.000 0.513 74 D N 1.180 121.545 120.400 -0.058 0.000 2.283 74 D HA -0.009 4.768 4.640 0.228 0.000 0.248 74 D C 0.725 176.981 176.300 -0.072 0.000 1.072 74 D CA 0.027 53.987 54.000 -0.067 0.000 0.929 74 D CB 1.610 42.357 40.800 -0.088 0.000 1.182 74 D HN 0.047 nan 8.370 nan 0.000 0.433 75 E N 0.547 120.709 120.200 -0.063 0.000 2.072 75 E HA -0.172 4.315 4.350 0.228 0.000 0.190 75 E C 0.022 176.576 176.600 -0.077 0.000 0.982 75 E CA 0.611 56.974 56.400 -0.062 0.000 0.803 75 E CB 0.294 29.965 29.700 -0.048 0.000 0.755 75 E HN 0.278 nan 8.360 nan 0.000 0.453 76 E N 0.969 121.119 120.200 -0.084 0.000 1.941 76 E HA 0.084 4.571 4.350 0.228 0.000 0.275 76 E C -0.916 175.588 176.600 -0.160 0.000 1.113 76 E CA -0.182 56.156 56.400 -0.103 0.000 0.878 76 E CB 0.136 29.783 29.700 -0.088 0.000 1.070 76 E HN 0.194 nan 8.360 nan 0.000 0.399 77 R N 1.949 122.344 120.500 -0.176 0.000 2.733 77 R HA 0.439 4.916 4.340 0.228 0.000 0.272 77 R C -0.880 175.309 176.300 -0.186 0.000 1.029 77 R CA -0.957 54.987 56.100 -0.260 0.000 0.888 77 R CB 0.684 30.861 30.300 -0.205 0.000 1.251 77 R HN 0.362 nan 8.270 nan 0.000 0.464 78 H N -0.343 118.655 119.070 -0.119 0.000 2.551 78 H HA 0.129 4.817 4.556 0.221 0.000 0.358 78 H C 1.050 176.306 175.328 -0.121 0.000 1.151 78 H CA -0.651 55.338 56.048 -0.099 0.000 1.374 78 H CB 1.816 31.574 29.762 -0.008 0.000 1.473 78 H HN 0.277 nan 8.280 nan 0.000 0.574 79 V N 2.395 122.276 119.914 -0.054 0.000 2.392 79 V HA -0.199 4.058 4.120 0.228 0.000 0.249 79 V C 2.221 178.338 176.094 0.038 0.000 1.059 79 V CA 2.329 64.571 62.300 -0.097 0.000 1.051 79 V CB -0.617 31.049 31.823 -0.262 0.000 0.658 79 V HN 1.059 nan 8.190 nan 0.000 0.455 80 G N -0.717 108.144 108.800 0.101 0.000 3.026 80 G HA2 -0.055 4.042 3.960 0.228 0.000 0.208 80 G HA3 -0.055 4.042 3.960 0.228 0.000 0.208 80 G C 0.099 175.060 174.900 0.102 0.000 1.169 80 G CA -0.124 45.059 45.100 0.139 0.000 0.788 80 G HN 0.436 nan 8.290 nan 0.000 0.533 81 D N 0.846 121.304 120.400 0.097 0.000 2.402 81 D HA 0.211 4.988 4.640 0.228 0.000 0.235 81 D C 1.042 177.412 176.300 0.116 0.000 1.226 81 D CA -0.010 54.057 54.000 0.112 0.000 0.918 81 D CB 1.222 41.979 40.800 -0.071 0.000 1.043 81 D HN 0.122 nan 8.370 nan 0.000 0.506 82 L N 1.368 122.701 121.223 0.183 0.000 2.769 82 L HA 0.254 4.731 4.340 0.228 0.000 0.240 82 L C 1.531 178.527 176.870 0.210 0.000 1.163 82 L CA -0.306 54.638 54.840 0.173 0.000 0.962 82 L CB -0.215 41.956 42.059 0.187 0.000 1.258 82 L HN 0.530 nan 8.230 nan 0.000 0.513 83 G N 1.123 110.049 108.800 0.211 0.000 2.514 83 G HA2 -0.263 3.834 3.960 0.228 0.000 0.265 83 G HA3 -0.263 3.834 3.960 0.228 0.000 0.265 83 G C -0.176 174.831 174.900 0.179 0.000 1.150 83 G CA -0.375 44.833 45.100 0.179 0.000 0.959 83 G HN 0.309 nan 8.290 nan 0.000 0.556 84 N N 0.287 119.062 118.700 0.126 0.000 2.319 84 N HA 0.594 5.471 4.740 0.228 0.000 0.305 84 N C 0.091 175.620 175.510 0.032 0.000 1.103 84 N CA 0.263 53.368 53.050 0.091 0.000 0.815 84 N CB 2.213 40.735 38.487 0.058 0.000 1.288 84 N HN 1.174 nan 8.380 nan 0.000 0.493 85 V N -1.040 118.862 119.914 -0.020 0.000 2.732 85 V HA 0.702 4.959 4.120 0.228 0.000 0.310 85 V C 0.114 176.196 176.094 -0.020 0.000 1.053 85 V CA -0.434 61.791 62.300 -0.126 0.000 0.957 85 V CB 1.590 33.190 31.823 -0.371 0.000 1.018 85 V HN 0.539 nan 8.190 nan 0.000 0.452 86 T N 3.198 117.732 114.554 -0.032 0.000 2.791 86 T HA 0.752 5.239 4.350 0.228 0.000 0.288 86 T C 0.051 174.760 174.700 0.017 0.000 0.999 86 T CA 0.075 62.183 62.100 0.012 0.000 0.952 86 T CB 1.186 70.050 68.868 -0.006 0.000 0.938 86 T HN 1.307 nan 8.240 nan 0.000 0.444 87 A N 3.447 126.312 122.820 0.075 0.000 2.310 87 A HA 0.637 5.094 4.320 0.228 0.000 0.299 87 A C 0.364 177.966 177.584 0.031 0.000 1.147 87 A CA -0.839 51.225 52.037 0.045 0.000 0.818 87 A CB 0.283 19.331 19.000 0.079 0.000 1.096 87 A HN 0.862 nan 8.150 nan 0.000 0.495 88 D N 1.294 121.698 120.400 0.008 0.000 2.447 88 D HA 0.154 4.931 4.640 0.228 0.000 0.265 88 D C 0.767 177.073 176.300 0.010 0.000 1.250 88 D CA -0.355 53.648 54.000 0.005 0.000 1.046 88 D CB 0.375 41.172 40.800 -0.005 0.000 1.095 88 D HN 0.402 nan 8.370 nan 0.000 0.555 89 K N -0.863 119.540 120.400 0.006 0.000 2.152 89 K HA -0.090 4.366 4.320 0.228 0.000 0.206 89 K C 0.995 177.599 176.600 0.006 0.000 1.048 89 K CA 0.997 57.288 56.287 0.008 0.000 0.933 89 K CB -0.281 32.221 32.500 0.004 0.000 0.721 89 K HN 0.380 nan 8.250 nan 0.000 0.447 90 N N -0.043 118.657 118.700 0.000 0.000 2.461 90 N HA -0.014 4.863 4.740 0.228 0.000 0.188 90 N C 0.896 176.402 175.510 -0.008 0.000 1.134 90 N CA 0.910 53.958 53.050 -0.004 0.000 0.878 90 N CB 0.816 39.298 38.487 -0.008 0.000 0.972 90 N HN 0.379 nan 8.380 nan 0.000 0.456 91 G N -0.055 108.743 108.800 -0.004 0.000 2.143 91 G HA2 -0.259 3.837 3.960 0.228 0.000 0.249 91 G HA3 -0.259 3.837 3.960 0.228 0.000 0.249 91 G C -0.181 174.698 174.900 -0.035 0.000 0.981 91 G CA 0.141 45.233 45.100 -0.014 0.000 0.665 91 G HN 0.202 nan 8.290 nan 0.000 0.528 92 V N 0.626 120.522 119.914 -0.030 0.000 2.394 92 V HA 0.779 5.036 4.120 0.228 0.000 0.282 92 V C 0.567 176.632 176.094 -0.047 0.000 1.031 92 V CA -0.154 62.121 62.300 -0.043 0.000 0.881 92 V CB 1.564 33.367 31.823 -0.033 0.000 0.982 92 V HN 1.152 nan 8.190 nan 0.000 0.451 93 A N 6.561 129.336 122.820 -0.074 0.000 2.287 93 A HA 0.792 5.249 4.320 0.228 0.000 0.317 93 A C -0.660 176.859 177.584 -0.109 0.000 1.220 93 A CA -0.525 51.457 52.037 -0.091 0.000 0.835 93 A CB 0.511 19.434 19.000 -0.128 0.000 1.180 93 A HN 0.601 nan 8.150 nan 0.000 0.500 94 I N 3.491 124.006 120.570 -0.092 0.000 2.331 94 I HA 0.237 4.544 4.170 0.228 0.000 0.292 94 I C 0.099 176.145 176.117 -0.118 0.000 0.998 94 I CA -0.465 60.782 61.300 -0.088 0.000 1.267 94 I CB 1.109 39.075 38.000 -0.057 0.000 1.386 94 I HN 0.298 nan 8.210 nan 0.000 0.476 95 V N 5.988 125.818 119.914 -0.141 0.000 2.465 95 V HA 0.331 4.588 4.120 0.228 0.000 0.279 95 V C -0.094 175.944 176.094 -0.092 0.000 1.045 95 V CA -0.202 61.994 62.300 -0.173 0.000 0.938 95 V CB 1.538 33.216 31.823 -0.241 0.000 0.986 95 V HN 0.748 nan 8.190 nan 0.000 0.467 96 D N 4.565 124.924 120.400 -0.068 0.000 2.351 96 D HA 0.413 5.190 4.640 0.228 0.000 0.235 96 D C -1.102 175.196 176.300 -0.004 0.000 1.331 96 D CA -0.137 53.846 54.000 -0.029 0.000 0.959 96 D CB 0.504 41.287 40.800 -0.028 0.000 1.432 96 D HN 0.413 nan 8.370 nan 0.000 0.544 97 I N 2.008 122.590 120.570 0.020 0.000 2.582 97 I HA 0.476 4.783 4.170 0.228 0.000 0.292 97 I C -0.618 175.532 176.117 0.056 0.000 1.066 97 I CA -1.187 60.144 61.300 0.052 0.000 1.053 97 I CB 2.568 40.633 38.000 0.108 0.000 1.241 97 I HN 0.000 nan 8.210 nan 0.000 0.421 98 V N 3.894 123.839 119.914 0.051 0.000 2.444 98 V HA 0.385 4.642 4.120 0.228 0.000 0.294 98 V C -1.023 175.103 176.094 0.054 0.000 1.022 98 V CA -0.409 61.922 62.300 0.053 0.000 0.850 98 V CB 1.831 33.676 31.823 0.037 0.000 0.992 98 V HN 0.691 nan 8.190 nan 0.000 0.426 99 D N 5.661 126.100 120.400 0.066 0.000 2.498 99 D HA 0.585 5.361 4.640 0.228 0.000 0.247 99 D C -1.910 174.407 176.300 0.029 0.000 1.070 99 D CA -1.672 52.358 54.000 0.049 0.000 0.842 99 D CB 3.363 44.205 40.800 0.070 0.000 1.361 99 D HN 0.279 nan 8.370 nan 0.000 0.484 100 P HA 0.058 nan 4.420 nan 0.000 0.257 100 P C 0.756 177.991 177.300 -0.108 0.000 1.241 100 P CA -0.023 63.058 63.100 -0.032 0.000 0.816 100 P CB 0.737 32.418 31.700 -0.031 0.000 1.150 101 L N 0.435 121.579 121.223 -0.132 0.000 2.362 101 L HA 0.292 4.768 4.340 0.228 0.000 0.204 101 L C 1.223 177.897 176.870 -0.327 0.000 1.060 101 L CA 0.260 54.927 54.840 -0.289 0.000 0.827 101 L CB -0.659 41.276 42.059 -0.206 0.000 1.027 101 L HN -0.207 nan 8.230 nan 0.000 0.474 102 I N -1.384 119.137 120.570 -0.082 0.000 2.892 102 I HA 0.340 4.647 4.170 0.228 0.000 0.287 102 I C 0.396 176.594 176.117 0.135 0.000 1.205 102 I CA 0.111 61.448 61.300 0.062 0.000 1.409 102 I CB 0.461 38.532 38.000 0.118 0.000 1.367 102 I HN 0.110 nan 8.210 nan 0.000 0.597 103 S N 3.351 119.229 115.700 0.297 0.000 2.618 103 S HA 0.588 5.195 4.470 0.228 0.000 0.277 103 S C 0.002 174.689 174.600 0.144 0.000 1.138 103 S CA -0.933 57.453 58.200 0.309 0.000 0.844 103 S CB 1.695 65.258 63.200 0.605 0.000 1.127 103 S HN 0.709 nan 8.310 nan 0.000 0.474 104 L N 2.230 123.503 121.223 0.084 0.000 2.667 104 L HA 0.367 4.844 4.340 0.228 0.000 0.232 104 L C 0.176 177.040 176.870 -0.010 0.000 1.138 104 L CA -0.099 54.744 54.840 0.005 0.000 0.921 104 L CB 0.095 42.159 42.059 0.009 0.000 1.180 104 L HN 0.670 nan 8.230 nan 0.000 0.487 105 S N -1.563 114.133 115.700 -0.006 0.000 2.570 105 S HA 0.823 5.430 4.470 0.228 0.000 0.270 105 S C -0.155 174.374 174.600 -0.119 0.000 1.149 105 S CA -0.188 57.983 58.200 -0.048 0.000 0.837 105 S CB 2.310 65.491 63.200 -0.032 0.000 1.124 105 S HN 0.320 nan 8.310 nan 0.000 0.465 106 G N 1.930 110.652 108.800 -0.129 0.000 2.725 106 G HA2 -0.144 3.953 3.960 0.228 0.000 0.220 106 G HA3 -0.144 3.953 3.960 0.228 0.000 0.220 106 G C 0.338 175.114 174.900 -0.207 0.000 1.357 106 G CA 0.745 45.723 45.100 -0.202 0.000 0.866 106 G HN 1.654 nan 8.290 nan 0.000 0.548 107 E N -1.114 118.942 120.200 -0.239 0.000 2.268 107 E HA -0.073 4.414 4.350 0.228 0.000 0.195 107 E C 1.664 178.277 176.600 0.023 0.000 0.995 107 E CA 2.104 58.446 56.400 -0.097 0.000 0.836 107 E CB -0.295 29.373 29.700 -0.053 0.000 0.763 107 E HN 1.123 nan 8.360 nan 0.000 0.491 108 Y N -0.320 120.060 120.300 0.134 0.000 2.746 108 Y HA 0.460 5.150 4.550 0.234 0.000 0.312 108 Y C 0.339 176.389 175.900 0.250 0.000 1.117 108 Y CA -0.858 57.390 58.100 0.246 0.000 1.324 108 Y CB -0.072 38.454 38.460 0.110 0.000 1.173 108 Y HN -0.087 nan 8.280 nan 0.000 0.529 109 S N 2.097 117.899 115.700 0.170 0.000 2.549 109 S HA 0.186 4.793 4.470 0.228 0.000 0.279 109 S C 1.087 175.640 174.600 -0.078 0.000 1.321 109 S CA -0.560 57.672 58.200 0.053 0.000 1.054 109 S CB 0.239 63.413 63.200 -0.044 0.000 0.899 109 S HN 0.647 nan 8.310 nan 0.000 0.497 110 I N 3.005 123.495 120.570 -0.134 0.000 3.883 110 I HA 0.395 4.702 4.170 0.228 0.000 0.326 110 I C 0.111 176.038 176.117 -0.316 0.000 1.283 110 I CA -0.288 60.831 61.300 -0.302 0.000 1.161 110 I CB -0.070 37.777 38.000 -0.255 0.000 1.012 110 I HN 0.440 nan 8.210 nan 0.000 0.421 111 I N 3.588 124.015 120.570 -0.239 0.000 2.683 111 I HA 0.137 4.444 4.170 0.228 0.000 0.286 111 I C 1.487 177.500 176.117 -0.173 0.000 1.175 111 I CA 1.276 62.455 61.300 -0.201 0.000 1.429 111 I CB 0.466 38.383 38.000 -0.137 0.000 1.371 111 I HN 0.554 nan 8.210 nan 0.000 0.569 112 G N 5.090 113.801 108.800 -0.148 0.000 2.176 112 G HA2 -0.232 3.865 3.960 0.228 0.000 0.253 112 G HA3 -0.232 3.865 3.960 0.228 0.000 0.253 112 G C 0.437 175.262 174.900 -0.126 0.000 0.979 112 G CA -0.200 44.835 45.100 -0.109 0.000 0.641 112 G HN 0.618 nan 8.290 nan 0.000 0.530 113 R N -0.666 119.719 120.500 -0.192 0.000 2.867 113 R HA 0.738 5.215 4.340 0.228 0.000 0.227 113 R C -0.517 175.707 176.300 -0.127 0.000 1.372 113 R CA -0.289 55.691 56.100 -0.199 0.000 1.083 113 R CB 0.647 30.719 30.300 -0.381 0.000 1.596 113 R HN 0.120 nan 8.270 nan 0.000 0.522 114 T N 1.508 116.013 114.554 -0.083 0.000 2.841 114 T HA 0.376 4.863 4.350 0.228 0.000 0.283 114 T C -0.437 174.246 174.700 -0.029 0.000 1.000 114 T CA -0.694 61.382 62.100 -0.041 0.000 0.977 114 T CB 1.263 70.121 68.868 -0.016 0.000 0.979 114 T HN 0.156 nan 8.240 nan 0.000 0.446 115 M N 3.285 122.866 119.600 -0.032 0.000 2.233 115 M HA 0.483 5.100 4.480 0.228 0.000 0.355 115 M C -0.581 175.669 176.300 -0.084 0.000 1.191 115 M CA -0.657 54.607 55.300 -0.060 0.000 1.101 115 M CB 1.039 33.637 32.600 -0.003 0.000 1.592 115 M HN 0.282 nan 8.290 nan 0.000 0.461 116 V N 3.607 123.448 119.914 -0.121 0.000 2.588 116 V HA 0.558 4.815 4.120 0.228 0.000 0.304 116 V C -0.656 175.402 176.094 -0.061 0.000 1.042 116 V CA -0.948 61.243 62.300 -0.181 0.000 0.877 116 V CB 2.480 34.024 31.823 -0.464 0.000 0.996 116 V HN 0.650 nan 8.190 nan 0.000 0.425 117 V N 4.767 124.663 119.914 -0.031 0.000 2.513 117 V HA 0.596 4.853 4.120 0.228 0.000 0.299 117 V C -0.445 175.611 176.094 -0.062 0.000 1.035 117 V CA -0.228 62.136 62.300 0.106 0.000 0.889 117 V CB 1.492 33.392 31.823 0.128 0.000 0.988 117 V HN 0.911 nan 8.190 nan 0.000 0.440 118 H N 3.574 122.731 119.070 0.145 0.000 2.544 118 H HA 0.310 4.997 4.556 0.219 0.000 0.342 118 H C 0.598 176.076 175.328 0.249 0.000 1.185 118 H CA -0.042 56.111 56.048 0.175 0.000 1.264 118 H CB 2.020 31.907 29.762 0.208 0.000 1.607 118 H HN 0.836 nan 8.280 nan 0.000 0.550 119 E N 1.098 121.502 120.200 0.341 0.000 2.150 119 E HA -0.082 4.405 4.350 0.228 0.000 0.193 119 E C -0.385 176.367 176.600 0.253 0.000 0.985 119 E CA 1.079 57.652 56.400 0.288 0.000 0.814 119 E CB 0.401 30.210 29.700 0.182 0.000 0.752 119 E HN 0.416 nan 8.360 nan 0.000 0.466 120 K N 0.167 120.674 120.400 0.179 0.000 2.395 120 K HA 0.430 4.887 4.320 0.228 0.000 0.245 120 K C -2.710 173.889 176.600 -0.003 0.000 1.017 120 K CA -2.404 53.899 56.287 0.026 0.000 0.852 120 K CB 1.785 34.308 32.500 0.039 0.000 1.311 120 K HN -0.170 nan 8.250 nan 0.000 0.452 121 P HA -0.027 nan 4.420 nan 0.000 0.272 121 P C -1.139 176.186 177.300 0.042 0.000 1.223 121 P CA -0.092 62.993 63.100 -0.024 0.000 0.784 121 P CB 0.439 32.113 31.700 -0.044 0.000 0.923 122 D N 1.581 122.037 120.400 0.093 0.000 2.277 122 D HA 0.017 4.794 4.640 0.228 0.000 0.249 122 D C 0.233 176.608 176.300 0.126 0.000 1.134 122 D CA -0.223 53.871 54.000 0.157 0.000 0.863 122 D CB 0.529 41.511 40.800 0.304 0.000 1.143 122 D HN 0.303 nan 8.370 nan 0.000 0.458 123 D N 3.681 124.143 120.400 0.103 0.000 2.336 123 D HA -0.034 4.742 4.640 0.228 0.000 0.229 123 D C 1.083 177.440 176.300 0.094 0.000 1.061 123 D CA -0.162 53.883 54.000 0.075 0.000 0.875 123 D CB -0.620 40.206 40.800 0.043 0.000 0.904 123 D HN 0.548 nan 8.370 nan 0.000 0.525 124 L N -1.197 120.121 121.223 0.159 0.000 3.843 124 L HA -0.231 4.245 4.340 0.228 0.000 0.411 124 L C 1.305 178.223 176.870 0.079 0.000 1.205 124 L CA 0.194 55.099 54.840 0.109 0.000 0.945 124 L CB -2.330 39.752 42.059 0.039 0.000 1.929 124 L HN 0.424 nan 8.230 nan 0.000 0.934 125 G N -0.175 108.736 108.800 0.185 0.000 2.155 125 G HA2 -0.335 3.762 3.960 0.228 0.000 0.257 125 G HA3 -0.335 3.762 3.960 0.228 0.000 0.257 125 G C 0.656 175.581 174.900 0.043 0.000 0.983 125 G CA 0.615 45.788 45.100 0.122 0.000 0.676 125 G HN 0.581 nan 8.290 nan 0.000 0.528 126 R N -0.115 120.407 120.500 0.037 0.000 2.586 126 R HA 0.327 4.804 4.340 0.228 0.000 0.336 126 R C 2.243 178.551 176.300 0.014 0.000 1.060 126 R CA 0.357 56.467 56.100 0.016 0.000 1.079 126 R CB 0.371 30.678 30.300 0.012 0.000 1.317 126 R HN 0.263 nan 8.270 nan 0.000 0.568 127 G N 0.125 108.935 108.800 0.016 0.000 2.534 127 G HA2 -0.004 4.093 3.960 0.228 0.000 0.217 127 G HA3 -0.004 4.093 3.960 0.228 0.000 0.217 127 G C 1.068 175.970 174.900 0.003 0.000 1.128 127 G CA 0.716 45.821 45.100 0.009 0.000 0.784 127 G HN 0.456 nan 8.290 nan 0.000 0.542 128 G N -0.482 108.319 108.800 0.002 0.000 2.157 128 G HA2 -0.236 3.861 3.960 0.228 0.000 0.239 128 G HA3 -0.236 3.861 3.960 0.228 0.000 0.239 128 G C 0.085 174.983 174.900 -0.004 0.000 0.982 128 G CA 0.547 45.646 45.100 -0.001 0.000 0.650 128 G HN 1.098 nan 8.290 nan 0.000 0.527 129 N N -1.488 117.209 118.700 -0.005 0.000 2.761 129 N HA 0.569 5.446 4.740 0.228 0.000 0.283 129 N C 0.636 176.139 175.510 -0.012 0.000 1.377 129 N CA -0.267 52.778 53.050 -0.008 0.000 0.791 129 N CB 0.595 39.077 38.487 -0.008 0.000 1.540 129 N HN -0.042 nan 8.380 nan 0.000 0.539 130 E N -0.578 119.614 120.200 -0.014 0.000 2.152 130 E HA -0.204 4.282 4.350 0.228 0.000 0.192 130 E C 0.774 177.357 176.600 -0.029 0.000 0.983 130 E CA 0.921 57.310 56.400 -0.017 0.000 0.818 130 E CB 0.118 29.809 29.700 -0.015 0.000 0.758 130 E HN 0.666 nan 8.360 nan 0.000 0.467 131 E N 0.493 120.673 120.200 -0.033 0.000 2.204 131 E HA -0.128 4.359 4.350 0.228 0.000 0.195 131 E C 1.890 178.442 176.600 -0.079 0.000 0.990 131 E CA 1.133 57.501 56.400 -0.054 0.000 0.821 131 E CB -0.347 29.328 29.700 -0.042 0.000 0.750 131 E HN 0.116 nan 8.360 nan 0.000 0.477 132 S N -0.910 114.760 115.700 -0.050 0.000 2.382 132 S HA -0.139 4.468 4.470 0.228 0.000 0.228 132 S C 1.735 176.319 174.600 -0.026 0.000 1.027 132 S CA 1.842 60.019 58.200 -0.038 0.000 0.991 132 S CB -0.575 62.623 63.200 -0.003 0.000 0.823 132 S HN 0.531 nan 8.310 nan 0.000 0.469 133 T N -1.792 112.751 114.554 -0.018 0.000 3.235 133 T HA 0.381 4.867 4.350 0.228 0.000 0.251 133 T C 1.068 175.767 174.700 -0.001 0.000 1.060 133 T CA -0.161 61.945 62.100 0.010 0.000 0.949 133 T CB 0.151 69.015 68.868 -0.006 0.000 1.020 133 T HN 0.335 nan 8.240 nan 0.000 0.564 134 K N 0.784 121.135 120.400 -0.082 0.000 2.362 134 K HA 0.118 4.574 4.320 0.228 0.000 0.203 134 K C 1.877 178.255 176.600 -0.370 0.000 1.198 134 K CA 0.960 57.183 56.287 -0.106 0.000 0.908 134 K CB 0.711 33.141 32.500 -0.116 0.000 1.236 134 K HN 0.409 nan 8.250 nan 0.000 0.487 135 T N -3.591 110.656 114.554 -0.512 0.000 3.087 135 T HA 0.224 4.711 4.350 0.228 0.000 0.283 135 T C 1.107 175.370 174.700 -0.727 0.000 0.956 135 T CA 0.413 62.094 62.100 -0.698 0.000 0.894 135 T CB 1.123 69.780 68.868 -0.352 0.000 1.160 135 T HN 0.282 nan 8.240 nan 0.000 0.532 136 G N 2.429 110.816 108.800 -0.689 0.000 2.153 136 G HA2 -0.360 3.737 3.960 0.228 0.000 0.252 136 G HA3 -0.360 3.737 3.960 0.228 0.000 0.252 136 G C 0.357 175.197 174.900 -0.100 0.000 0.994 136 G CA 0.171 45.110 45.100 -0.268 0.000 0.698 136 G HN 0.787 nan 8.290 nan 0.000 0.521 137 N N -2.140 116.488 118.700 -0.120 0.000 2.725 137 N HA -0.215 4.661 4.740 0.228 0.000 0.249 137 N C 1.445 176.941 175.510 -0.024 0.000 1.103 137 N CA 1.399 54.418 53.050 -0.052 0.000 0.707 137 N CB -1.042 37.432 38.487 -0.022 0.000 1.043 137 N HN 1.440 nan 8.380 nan 0.000 0.553 138 A N -0.142 122.645 122.820 -0.055 0.000 2.235 138 A HA 0.491 4.947 4.320 0.228 0.000 0.208 138 A C 1.685 179.316 177.584 0.078 0.000 1.172 138 A CA 1.288 53.315 52.037 -0.018 0.000 0.786 138 A CB -0.361 18.559 19.000 -0.133 0.000 0.804 138 A HN 1.050 nan 8.150 nan 0.000 0.479 139 G N -0.364 108.487 108.800 0.086 0.000 2.593 139 G HA2 -0.097 3.999 3.960 0.228 0.000 0.237 139 G HA3 -0.097 3.999 3.960 0.228 0.000 0.237 139 G C 0.378 175.458 174.900 0.300 0.000 1.312 139 G CA 0.279 45.477 45.100 0.162 0.000 0.896 139 G HN 1.739 nan 8.290 nan 0.000 0.574 140 S N -0.335 115.500 115.700 0.224 0.000 2.589 140 S HA 0.552 5.158 4.470 0.228 0.000 0.265 140 S C 0.467 175.169 174.600 0.169 0.000 1.342 140 S CA 0.379 58.692 58.200 0.188 0.000 1.005 140 S CB 0.932 64.195 63.200 0.105 0.000 0.909 140 S HN 0.816 nan 8.310 nan 0.000 0.555 141 R N 1.344 121.862 120.500 0.031 0.000 2.198 141 R HA 0.357 4.834 4.340 0.228 0.000 0.339 141 R C 0.451 176.695 176.300 -0.095 0.000 1.020 141 R CA -0.308 55.694 56.100 -0.162 0.000 0.864 141 R CB 0.448 30.639 30.300 -0.182 0.000 1.105 141 R HN 0.642 nan 8.270 nan 0.000 0.463 142 L N 1.424 122.591 121.223 -0.093 0.000 2.249 142 L HA 0.239 4.716 4.340 0.228 0.000 0.207 142 L C 0.791 177.623 176.870 -0.064 0.000 1.090 142 L CA 0.481 55.289 54.840 -0.052 0.000 0.802 142 L CB 0.095 42.129 42.059 -0.041 0.000 0.947 142 L HN 0.629 nan 8.230 nan 0.000 0.453 143 A N -0.974 121.795 122.820 -0.085 0.000 2.608 143 A HA 0.619 5.076 4.320 0.228 0.000 0.292 143 A C -1.263 176.275 177.584 -0.077 0.000 1.066 143 A CA -0.546 51.452 52.037 -0.065 0.000 0.676 143 A CB 1.169 20.142 19.000 -0.046 0.000 1.277 143 A HN 0.213 nan 8.150 nan 0.000 0.413 144 c N -0.967 117.598 118.600 -0.059 0.000 3.311 144 c HA 1.047 5.754 4.570 0.228 0.000 0.325 144 c C 0.062 174.134 174.090 -0.030 0.000 1.352 144 c CA -0.080 56.213 56.329 -0.061 0.000 1.308 144 c CB 1.210 43.658 42.510 -0.103 0.000 1.619 144 c HN 2.474 nan 8.230 nan 0.000 0.469 145 G N -0.069 108.720 108.800 -0.019 0.000 2.698 145 G HA2 0.635 4.732 3.960 0.228 0.000 0.293 145 G HA3 0.635 4.732 3.960 0.228 0.000 0.293 145 G C -1.601 173.294 174.900 -0.009 0.000 1.437 145 G CA -0.530 44.567 45.100 -0.006 0.000 0.852 145 G HN 1.222 nan 8.290 nan 0.000 0.499 146 V N 1.214 121.121 119.914 -0.012 0.000 2.583 146 V HA 0.298 4.555 4.120 0.228 0.000 0.287 146 V C 0.503 176.579 176.094 -0.031 0.000 1.051 146 V CA -0.303 61.982 62.300 -0.025 0.000 1.010 146 V CB 1.326 33.136 31.823 -0.021 0.000 0.988 146 V HN 0.533 nan 8.190 nan 0.000 0.478 147 I N 4.170 124.694 120.570 -0.076 0.000 2.379 147 I HA 0.456 4.763 4.170 0.228 0.000 0.290 147 I C 0.911 176.963 176.117 -0.108 0.000 1.063 147 I CA 0.508 61.734 61.300 -0.124 0.000 1.351 147 I CB 0.756 38.575 38.000 -0.302 0.000 1.410 147 I HN 0.745 nan 8.210 nan 0.000 0.505 148 G N 6.456 115.224 108.800 -0.054 0.000 2.511 148 G HA2 0.669 4.766 3.960 0.228 0.000 0.318 148 G HA3 0.669 4.766 3.960 0.228 0.000 0.318 148 G C -0.483 174.405 174.900 -0.019 0.000 1.210 148 G CA -0.823 44.256 45.100 -0.035 0.000 0.969 148 G HN 0.456 nan 8.290 nan 0.000 0.484 149 I N 1.087 121.648 120.570 -0.015 0.000 2.618 149 I HA 0.333 4.639 4.170 0.228 0.000 0.284 149 I C 0.895 177.030 176.117 0.030 0.000 1.146 149 I CA 0.141 61.443 61.300 0.003 0.000 1.425 149 I CB 1.108 39.107 38.000 -0.003 0.000 1.383 149 I HN 0.499 nan 8.210 nan 0.000 0.562 150 A N 7.066 129.918 122.820 0.054 0.000 2.354 150 A HA 0.520 4.977 4.320 0.228 0.000 0.321 150 A C -0.185 177.435 177.584 0.059 0.000 1.125 150 A CA -0.782 51.298 52.037 0.072 0.000 0.799 150 A CB 1.267 20.341 19.000 0.124 0.000 1.293 150 A HN 0.733 nan 8.150 nan 0.000 0.452 151 K N 0.000 120.433 120.400 0.055 0.000 2.780 151 K HA 0.000 4.457 4.320 0.228 0.000 0.191 151 K CA 0.000 56.311 56.287 0.041 0.000 0.838 151 K CB 0.000 32.521 32.500 0.034 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543