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 1e9q_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDDERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTSTGNAGS 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 0.000 177.603 177.584 0.031 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 T N -0.225 114.352 114.554 0.039 0.000 2.990 2 T HA 0.393 4.743 4.350 0.000 0.000 0.250 2 T C 0.212 174.955 174.700 0.071 0.000 1.041 2 T CA 1.062 63.192 62.100 0.050 0.000 1.010 2 T CB -0.206 68.686 68.868 0.041 0.000 1.003 2 T HN 0.401 nan 8.240 nan 0.000 0.499 3 K N 0.701 121.147 120.400 0.077 0.000 2.498 3 K HA 0.770 5.090 4.320 0.000 0.000 0.254 3 K C -1.410 175.267 176.600 0.129 0.000 0.933 3 K CA -0.823 55.534 56.287 0.116 0.000 0.806 3 K CB 2.407 34.967 32.500 0.100 0.000 1.301 3 K HN 0.153 nan 8.250 nan 0.000 0.432 4 A N 1.319 124.268 122.820 0.214 0.000 2.532 4 A HA 0.888 5.208 4.320 0.000 0.000 0.290 4 A C -1.634 176.162 177.584 0.354 0.000 1.143 4 A CA -0.756 51.398 52.037 0.196 0.000 0.728 4 A CB 2.046 21.069 19.000 0.037 0.000 1.317 4 A HN 0.414 nan 8.150 nan 0.000 0.414 5 V N -1.001 119.064 119.914 0.253 0.000 3.120 5 V HA 0.686 4.806 4.120 0.000 0.000 0.303 5 V C -1.533 174.652 176.094 0.153 0.000 1.238 5 V CA -0.281 62.138 62.300 0.198 0.000 1.008 5 V CB 1.757 33.634 31.823 0.089 0.000 1.064 5 V HN 1.753 nan 8.190 nan 0.000 0.434 6 C N 4.928 124.298 119.300 0.117 0.000 2.608 6 C HA 0.798 5.258 4.460 0.000 0.000 0.325 6 C C -0.977 174.026 174.990 0.021 0.000 1.147 6 C CA -0.285 58.792 59.018 0.100 0.000 1.359 6 C CB 1.030 28.906 27.740 0.227 0.000 1.912 6 C HN 0.852 nan 8.230 nan 0.000 0.466 7 V N 7.238 127.159 119.914 0.010 0.000 2.347 7 V HA 0.383 4.503 4.120 0.000 0.000 0.280 7 V C 0.032 176.129 176.094 0.005 0.000 1.021 7 V CA -0.265 62.031 62.300 -0.006 0.000 0.847 7 V CB 1.295 33.113 31.823 -0.008 0.000 0.990 7 V HN 0.744 nan 8.190 nan 0.000 0.444 8 L N 6.141 127.368 121.223 0.007 0.000 2.290 8 L HA 0.545 4.885 4.340 0.000 0.000 0.284 8 L C 0.136 177.002 176.870 -0.008 0.000 1.078 8 L CA -0.052 54.793 54.840 0.008 0.000 0.815 8 L CB 0.613 42.685 42.059 0.022 0.000 1.162 8 L HN 0.593 nan 8.230 nan 0.000 0.435 9 K N 1.735 122.128 120.400 -0.013 0.000 2.512 9 K HA 0.837 5.157 4.320 0.000 0.000 0.263 9 K C -0.350 176.237 176.600 -0.022 0.000 0.966 9 K CA -0.787 55.490 56.287 -0.016 0.000 0.851 9 K CB 2.618 35.111 32.500 -0.013 0.000 1.395 9 K HN 0.688 nan 8.250 nan 0.000 0.440 10 G N -0.237 108.551 108.800 -0.021 0.000 2.731 10 G HA2 0.149 4.109 3.960 0.000 0.000 0.309 10 G HA3 0.149 4.109 3.960 0.000 0.000 0.309 10 G C -0.816 174.075 174.900 -0.015 0.000 1.273 10 G CA -0.420 44.667 45.100 -0.022 0.000 0.798 10 G HN 0.503 nan 8.290 nan 0.000 0.509 11 D N -0.212 120.180 120.400 -0.013 0.000 2.348 11 D HA 0.164 4.805 4.640 0.000 0.000 0.211 11 D C 1.469 177.765 176.300 -0.007 0.000 0.998 11 D CA 0.893 54.889 54.000 -0.008 0.000 0.873 11 D CB 0.708 41.505 40.800 -0.005 0.000 0.925 11 D HN 0.418 nan 8.370 nan 0.000 0.524 12 G N 1.131 109.925 108.800 -0.009 0.000 2.736 12 G HA2 0.295 4.256 3.960 0.000 0.000 0.229 12 G HA3 0.295 4.256 3.960 0.000 0.000 0.229 12 G C -1.591 173.301 174.900 -0.013 0.000 1.380 12 G CA -0.496 44.599 45.100 -0.008 0.000 1.040 12 G HN -0.091 nan 8.290 nan 0.000 0.568 13 P HA 0.137 nan 4.420 nan 0.000 0.245 13 P C 0.176 177.459 177.300 -0.028 0.000 1.206 13 P CA -0.012 63.077 63.100 -0.018 0.000 0.781 13 P CB 0.261 31.951 31.700 -0.016 0.000 0.994 14 V N 1.498 121.391 119.914 -0.036 0.000 2.508 14 V HA 0.113 4.233 4.120 0.000 0.000 0.281 14 V C 0.440 176.509 176.094 -0.041 0.000 1.041 14 V CA 0.425 62.694 62.300 -0.051 0.000 1.016 14 V CB 0.160 31.941 31.823 -0.070 0.000 0.984 14 V HN 0.160 nan 8.190 nan 0.000 0.478 15 Q N 2.328 122.102 119.800 -0.042 0.000 2.511 15 Q HA 0.814 5.154 4.340 0.000 0.000 0.289 15 Q C -0.224 175.755 176.000 -0.035 0.000 1.021 15 Q CA -0.661 55.124 55.803 -0.031 0.000 0.785 15 Q CB 2.944 31.667 28.738 -0.024 0.000 1.472 15 Q HN 0.937 nan 8.270 nan 0.000 0.411 16 G N -0.088 108.696 108.800 -0.026 0.000 2.466 16 G HA2 0.510 4.471 3.960 0.000 0.000 0.291 16 G HA3 0.510 4.471 3.960 0.000 0.000 0.291 16 G C -1.593 173.287 174.900 -0.033 0.000 1.460 16 G CA -0.421 44.659 45.100 -0.033 0.000 0.791 16 G HN 0.314 nan 8.290 nan 0.000 0.505 17 T N 1.157 115.678 114.554 -0.055 0.000 2.881 17 T HA 0.565 4.915 4.350 0.000 0.000 0.291 17 T C -0.592 173.999 174.700 -0.181 0.000 0.990 17 T CA -0.405 61.628 62.100 -0.113 0.000 0.976 17 T CB 1.112 69.916 68.868 -0.107 0.000 0.970 17 T HN 0.430 nan 8.240 nan 0.000 0.438 18 I N 3.845 124.286 120.570 -0.215 0.000 2.433 18 I HA 0.399 4.569 4.170 0.000 0.000 0.292 18 I C 0.103 175.949 176.117 -0.452 0.000 1.001 18 I CA -0.801 60.346 61.300 -0.254 0.000 1.119 18 I CB 1.433 39.382 38.000 -0.087 0.000 1.289 18 I HN 0.619 nan 8.210 nan 0.000 0.438 19 H N 5.697 124.617 119.070 -0.250 0.000 2.529 19 H HA 0.555 5.112 4.556 0.000 0.000 0.348 19 H C -1.233 173.866 175.328 -0.381 0.000 1.152 19 H CA -0.340 55.615 56.048 -0.155 0.000 1.202 19 H CB 2.172 31.899 29.762 -0.059 0.000 1.562 19 H HN 0.277 nan 8.280 nan 0.000 0.515 20 F N 0.646 120.693 119.950 0.161 0.000 2.540 20 F HA 0.292 4.819 4.527 0.000 0.000 0.317 20 F C 0.247 176.101 175.800 0.090 0.000 1.104 20 F CA -0.673 57.391 58.000 0.107 0.000 0.913 20 F CB 2.308 41.352 39.000 0.074 0.000 1.170 20 F HN 0.470 nan 8.300 nan 0.000 0.450 21 E N 1.737 122.068 120.200 0.219 0.000 2.278 21 E HA 0.705 5.055 4.350 0.000 0.000 0.272 21 E C -1.564 175.105 176.600 0.115 0.000 0.890 21 E CA -0.947 55.538 56.400 0.142 0.000 0.770 21 E CB 1.791 31.542 29.700 0.086 0.000 1.212 21 E HN 0.761 nan 8.360 nan 0.000 0.415 22 A N 4.912 127.790 122.820 0.096 0.000 2.396 22 A HA 0.345 4.666 4.320 0.000 0.000 0.279 22 A C -0.622 176.994 177.584 0.054 0.000 1.165 22 A CA -0.297 51.785 52.037 0.075 0.000 0.824 22 A CB 0.247 19.285 19.000 0.064 0.000 1.100 22 A HN 0.345 nan 8.150 nan 0.000 0.516 23 K N 2.638 123.066 120.400 0.048 0.000 2.425 23 K HA 0.561 4.881 4.320 0.000 0.000 0.259 23 K C 0.903 177.520 176.600 0.028 0.000 0.978 23 K CA 0.410 56.718 56.287 0.034 0.000 0.883 23 K CB 0.991 33.509 32.500 0.029 0.000 1.110 23 K HN 1.389 nan 8.250 nan 0.000 0.436 24 G N 3.697 112.511 108.800 0.024 0.000 2.543 24 G HA2 -0.304 3.656 3.960 0.000 0.000 0.286 24 G HA3 -0.304 3.656 3.960 0.000 0.000 0.286 24 G C 0.017 174.930 174.900 0.021 0.000 1.153 24 G CA 0.281 45.392 45.100 0.019 0.000 0.968 24 G HN 0.568 nan 8.290 nan 0.000 0.544 25 D N 1.100 121.511 120.400 0.018 0.000 2.402 25 D HA 0.369 5.009 4.640 0.000 0.000 0.216 25 D C 0.808 177.119 176.300 0.017 0.000 1.128 25 D CA 1.099 55.108 54.000 0.016 0.000 0.833 25 D CB 0.910 41.715 40.800 0.008 0.000 0.971 25 D HN 0.418 nan 8.370 nan 0.000 0.503 26 T N -0.515 114.054 114.554 0.025 0.000 2.858 26 T HA 0.520 4.871 4.350 0.000 0.000 0.285 26 T C -1.212 173.521 174.700 0.054 0.000 1.052 26 T CA -0.538 61.580 62.100 0.031 0.000 1.009 26 T CB 1.974 70.857 68.868 0.025 0.000 1.241 26 T HN -0.312 nan 8.240 nan 0.000 0.542 27 V N 2.210 122.167 119.914 0.072 0.000 2.487 27 V HA 0.565 4.686 4.120 0.000 0.000 0.298 27 V C -0.464 175.695 176.094 0.109 0.000 1.028 27 V CA -0.734 61.633 62.300 0.112 0.000 0.860 27 V CB 1.687 33.605 31.823 0.158 0.000 0.991 27 V HN 0.701 nan 8.190 nan 0.000 0.427 28 V N 5.546 125.519 119.914 0.099 0.000 2.394 28 V HA 0.460 4.581 4.120 0.000 0.000 0.282 28 V C -0.148 175.973 176.094 0.044 0.000 1.031 28 V CA -0.505 61.834 62.300 0.064 0.000 0.881 28 V CB 1.810 33.657 31.823 0.041 0.000 0.982 28 V HN 0.625 nan 8.190 nan 0.000 0.451 29 V N 4.892 124.808 119.914 0.003 0.000 2.384 29 V HA 0.707 4.827 4.120 0.000 0.000 0.287 29 V C 0.252 176.283 176.094 -0.104 0.000 1.020 29 V CA -0.268 61.955 62.300 -0.130 0.000 0.850 29 V CB 1.653 33.434 31.823 -0.070 0.000 0.987 29 V HN 1.052 nan 8.190 nan 0.000 0.436 30 T N 1.101 115.577 114.554 -0.129 0.000 2.883 30 T HA 0.995 5.345 4.350 0.000 0.000 0.296 30 T C -0.070 174.605 174.700 -0.042 0.000 1.117 30 T CA -0.138 61.926 62.100 -0.061 0.000 1.006 30 T CB 2.310 71.167 68.868 -0.018 0.000 1.191 30 T HN 1.545 nan 8.240 nan 0.000 0.508 31 G N 0.369 109.154 108.800 -0.025 0.000 2.339 31 G HA2 0.495 4.455 3.960 0.000 0.000 0.275 31 G HA3 0.495 4.455 3.960 0.000 0.000 0.275 31 G C -0.956 173.910 174.900 -0.057 0.000 1.323 31 G CA -0.112 44.985 45.100 -0.004 0.000 0.927 31 G HN 2.015 nan 8.290 nan 0.000 0.486 32 S N -1.397 114.265 115.700 -0.063 0.000 2.550 32 S HA 0.807 5.277 4.470 0.000 0.000 0.270 32 S C -1.202 173.345 174.600 -0.088 0.000 1.145 32 S CA -0.780 57.371 58.200 -0.081 0.000 0.852 32 S CB 1.944 65.114 63.200 -0.051 0.000 1.119 32 S HN 1.144 nan 8.310 nan 0.000 0.465 33 I N 2.093 122.599 120.570 -0.107 0.000 2.498 33 I HA 0.562 4.733 4.170 0.000 0.000 0.290 33 I C 0.075 176.136 176.117 -0.092 0.000 1.032 33 I CA -0.468 60.770 61.300 -0.103 0.000 1.073 33 I CB 2.589 40.504 38.000 -0.142 0.000 1.251 33 I HN 0.973 nan 8.210 nan 0.000 0.426 34 T N 0.553 115.063 114.554 -0.074 0.000 2.927 34 T HA 0.703 5.053 4.350 0.000 0.000 0.286 34 T C 0.824 175.482 174.700 -0.069 0.000 1.040 34 T CA -0.104 61.958 62.100 -0.064 0.000 1.010 34 T CB 1.744 70.586 68.868 -0.043 0.000 1.177 34 T HN 1.097 nan 8.240 nan 0.000 0.546 35 G N 0.051 108.818 108.800 -0.056 0.000 2.159 35 G HA2 -0.189 3.771 3.960 0.000 0.000 0.256 35 G HA3 -0.189 3.771 3.960 0.000 0.000 0.256 35 G C -0.067 174.791 174.900 -0.070 0.000 0.977 35 G CA 0.294 45.363 45.100 -0.051 0.000 0.652 35 G HN 0.853 nan 8.290 nan 0.000 0.531 36 L N 1.231 122.391 121.223 -0.105 0.000 2.421 36 L HA 0.589 4.929 4.340 0.000 0.000 0.263 36 L C 1.506 178.359 176.870 -0.029 0.000 1.122 36 L CA -0.249 54.492 54.840 -0.165 0.000 0.804 36 L CB 0.974 42.820 42.059 -0.355 0.000 1.150 36 L HN 0.333 nan 8.230 nan 0.000 0.457 37 T N -1.939 112.659 114.554 0.072 0.000 2.913 37 T HA 0.137 4.487 4.350 0.000 0.000 0.297 37 T C -0.004 174.819 174.700 0.205 0.000 1.029 37 T CA -0.801 61.384 62.100 0.143 0.000 1.104 37 T CB 1.076 70.044 68.868 0.166 0.000 0.964 37 T HN 0.632 nan 8.240 nan 0.000 0.532 38 E N 1.024 121.290 120.200 0.110 0.000 2.481 38 E HA 0.368 4.718 4.350 0.000 0.000 0.263 38 E C 0.737 177.387 176.600 0.083 0.000 0.992 38 E CA 0.895 57.347 56.400 0.087 0.000 0.938 38 E CB -0.426 29.299 29.700 0.043 0.000 0.933 38 E HN 1.177 nan 8.360 nan 0.000 0.453 39 G N 3.447 112.286 108.800 0.064 0.000 2.373 39 G HA2 -0.140 3.820 3.960 0.000 0.000 0.634 39 G HA3 -0.140 3.820 3.960 0.000 0.000 0.634 39 G C -1.347 173.539 174.900 -0.023 0.000 1.267 39 G CA -0.425 44.671 45.100 -0.007 0.000 1.008 39 G HN 0.607 nan 8.290 nan 0.000 0.497 40 D N 0.556 120.887 120.400 -0.115 0.000 2.304 40 D HA 0.647 5.287 4.640 0.000 0.000 0.247 40 D C 0.013 176.119 176.300 -0.324 0.000 1.089 40 D CA 0.502 54.444 54.000 -0.096 0.000 0.910 40 D CB 0.924 41.698 40.800 -0.043 0.000 1.199 40 D HN 0.479 nan 8.370 nan 0.000 0.426 41 H N -1.017 118.076 119.070 0.039 0.000 2.759 41 H HA 0.505 5.062 4.556 0.001 0.000 0.354 41 H C 0.428 175.814 175.328 0.096 0.000 1.074 41 H CA -0.817 55.273 56.048 0.069 0.000 1.226 41 H CB 1.677 31.474 29.762 0.058 0.000 1.648 41 H HN 0.388 nan 8.280 nan 0.000 0.529 42 G N 1.367 110.291 108.800 0.206 0.000 2.432 42 G HA2 0.273 4.233 3.960 0.000 0.000 0.239 42 G HA3 0.273 4.233 3.960 0.000 0.000 0.239 42 G C -1.052 173.878 174.900 0.050 0.000 1.291 42 G CA 0.103 45.253 45.100 0.083 0.000 0.863 42 G HN 0.442 nan 8.290 nan 0.000 0.560 43 F N 2.677 122.406 119.950 -0.368 0.000 2.828 43 F HA 0.469 4.996 4.527 0.000 0.000 0.355 43 F C -0.462 175.266 175.800 -0.120 0.000 1.200 43 F CA -0.977 56.917 58.000 -0.175 0.000 1.062 43 F CB 0.863 39.849 39.000 -0.023 0.000 1.351 43 F HN 0.625 nan 8.300 nan 0.000 0.504 44 H N 2.821 121.835 119.070 -0.094 0.000 2.865 44 H HA 0.693 5.249 4.556 0.000 0.000 0.372 44 H C -1.183 174.079 175.328 -0.111 0.000 1.173 44 H CA -1.570 54.387 56.048 -0.152 0.000 1.147 44 H CB 2.294 31.918 29.762 -0.230 0.000 1.805 44 H HN 0.212 nan 8.280 nan 0.000 0.553 45 V N 2.817 122.754 119.914 0.038 0.000 2.385 45 V HA 0.094 4.214 4.120 0.000 0.000 0.269 45 V C 0.131 176.300 176.094 0.125 0.000 1.043 45 V CA -0.370 61.970 62.300 0.066 0.000 0.906 45 V CB 0.109 31.966 31.823 0.056 0.000 0.995 45 V HN 0.710 nan 8.190 nan 0.000 0.467 46 H N 3.033 122.132 119.070 0.049 0.000 2.496 46 H HA 0.207 4.763 4.556 0.000 0.000 0.342 46 H C 0.685 175.970 175.328 -0.072 0.000 1.170 46 H CA -0.419 55.676 56.048 0.079 0.000 1.274 46 H CB 2.203 32.038 29.762 0.123 0.000 1.538 46 H HN 0.651 nan 8.280 nan 0.000 0.542 47 Q N 1.777 121.524 119.800 -0.089 0.000 2.050 47 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 47 Q C -0.421 175.264 176.000 -0.525 0.000 0.980 47 Q CA 1.427 56.978 55.803 -0.419 0.000 0.840 47 Q CB 0.257 28.522 28.738 -0.788 0.000 0.898 47 Q HN 0.334 nan 8.270 nan 0.000 0.424 48 F N -1.082 118.878 119.950 0.017 0.000 2.422 48 F HA 0.431 4.958 4.527 0.000 0.000 0.333 48 F C 0.920 176.702 175.800 -0.030 0.000 1.095 48 F CA -0.879 57.110 58.000 -0.019 0.000 1.038 48 F CB 1.458 40.459 39.000 0.002 0.000 1.156 48 F HN -0.077 nan 8.300 nan 0.000 0.483 49 G N 1.102 109.987 108.800 0.142 0.000 3.709 49 G HA2 0.086 4.047 3.960 0.000 0.000 0.272 49 G HA3 0.086 4.047 3.960 0.000 0.000 0.272 49 G C -0.790 174.145 174.900 0.058 0.000 1.259 49 G CA -0.142 44.989 45.100 0.051 0.000 1.512 49 G HN 0.499 nan 8.290 nan 0.000 0.625 50 D N 0.306 120.760 120.400 0.091 0.000 2.414 50 D HA 0.201 4.841 4.640 0.000 0.000 0.232 50 D C -0.029 176.289 176.300 0.029 0.000 1.070 50 D CA -0.620 53.405 54.000 0.041 0.000 0.839 50 D CB 0.995 41.806 40.800 0.019 0.000 1.079 50 D HN 0.004 nan 8.370 nan 0.000 0.521 51 N N 1.447 120.153 118.700 0.009 0.000 2.328 51 N HA 0.025 4.765 4.740 0.000 0.000 0.247 51 N C 1.258 176.765 175.510 -0.005 0.000 1.165 51 N CA 0.025 53.076 53.050 0.001 0.000 0.873 51 N CB 0.795 39.280 38.487 -0.004 0.000 1.125 51 N HN 0.426 nan 8.380 nan 0.000 0.513 52 T N -2.365 112.184 114.554 -0.008 0.000 2.915 52 T HA -0.091 4.259 4.350 0.000 0.000 0.269 52 T C 0.897 175.591 174.700 -0.010 0.000 1.071 52 T CA 1.017 63.110 62.100 -0.013 0.000 1.132 52 T CB -0.009 68.847 68.868 -0.020 0.000 0.878 52 T HN 0.166 nan 8.240 nan 0.000 0.479 53 Q N 1.483 121.279 119.800 -0.007 0.000 2.490 53 Q HA 0.494 4.834 4.340 0.000 0.000 0.397 53 Q C 0.990 176.988 176.000 -0.003 0.000 0.937 53 Q CA -0.290 55.511 55.803 -0.004 0.000 1.108 53 Q CB 0.668 29.405 28.738 -0.001 0.000 1.336 53 Q HN 0.643 nan 8.270 nan 0.000 0.410 54 G N 0.371 109.167 108.800 -0.006 0.000 2.564 54 G HA2 -0.357 3.603 3.960 0.000 0.000 0.273 54 G HA3 -0.357 3.603 3.960 0.000 0.000 0.273 54 G C 0.712 175.603 174.900 -0.015 0.000 1.242 54 G CA -0.046 45.047 45.100 -0.011 0.000 0.951 54 G HN 0.515 nan 8.290 nan 0.000 0.564 55 c N 0.364 118.947 118.600 -0.029 0.000 2.500 55 c HA 0.201 4.771 4.570 0.000 0.000 0.273 55 c C 3.034 177.103 174.090 -0.034 0.000 1.428 55 c CA 1.454 57.751 56.329 -0.053 0.000 1.766 55 c CB -1.560 40.891 42.510 -0.099 0.000 1.817 55 c HN 0.821 nan 8.230 nan 0.000 0.543 56 T N 1.833 116.384 114.554 -0.004 0.000 2.746 56 T HA -0.151 4.200 4.350 0.000 0.000 0.267 56 T C 1.936 176.667 174.700 0.052 0.000 1.039 56 T CA 2.120 64.234 62.100 0.025 0.000 1.142 56 T CB -0.328 68.554 68.868 0.023 0.000 0.866 56 T HN 0.771 nan 8.240 nan 0.000 0.444 57 S N 1.374 117.099 115.700 0.043 0.000 2.603 57 S HA 0.251 4.721 4.470 0.000 0.000 0.229 57 S C 2.107 176.788 174.600 0.136 0.000 0.972 57 S CA 0.461 58.697 58.200 0.060 0.000 0.935 57 S CB -0.350 62.860 63.200 0.016 0.000 0.769 57 S HN 0.482 nan 8.310 nan 0.000 0.536 58 A N 1.447 124.348 122.820 0.135 0.000 2.119 58 A HA 0.487 4.807 4.320 0.000 0.000 0.217 58 A C 1.584 179.370 177.584 0.337 0.000 1.153 58 A CA 0.704 52.861 52.037 0.202 0.000 0.692 58 A CB -1.258 17.779 19.000 0.062 0.000 0.799 58 A HN 1.460 nan 8.150 nan 0.000 0.458 59 G N -0.989 108.009 108.800 0.331 0.000 2.693 59 G HA2 -0.137 3.823 3.960 0.000 0.000 0.226 59 G HA3 -0.137 3.823 3.960 0.000 0.000 0.226 59 G C -2.530 172.542 174.900 0.286 0.000 1.354 59 G CA -0.228 45.082 45.100 0.350 0.000 0.873 59 G HN 0.494 nan 8.290 nan 0.000 0.562 60 P HA 0.309 nan 4.420 nan 0.000 0.302 60 P C -0.137 177.058 177.300 -0.175 0.000 1.307 60 P CA -0.491 62.580 63.100 -0.050 0.000 0.754 60 P CB 0.391 32.011 31.700 -0.133 0.000 1.298 61 H N -1.261 117.541 119.070 -0.446 0.000 2.815 61 H HA 0.053 4.609 4.556 0.000 0.000 0.350 61 H C 0.077 175.229 175.328 -0.294 0.000 1.080 61 H CA -0.659 55.099 56.048 -0.482 0.000 1.433 61 H CB -0.031 29.464 29.762 -0.444 0.000 1.432 61 H HN 0.264 nan 8.280 nan 0.000 0.592 62 F N 3.349 123.192 119.950 -0.178 0.000 2.571 62 F HA -0.021 4.506 4.527 0.000 0.000 0.384 62 F C 0.162 175.882 175.800 -0.133 0.000 1.058 62 F CA -0.384 57.513 58.000 -0.172 0.000 1.200 62 F CB -0.069 38.862 39.000 -0.115 0.000 1.077 62 F HN 0.509 nan 8.300 nan 0.000 0.558 63 N N 7.781 126.248 118.700 -0.388 0.000 2.666 63 N HA 0.286 5.026 4.740 0.000 0.000 0.253 63 N C -2.163 173.151 175.510 -0.326 0.000 1.621 63 N CA -1.280 51.553 53.050 -0.362 0.000 0.785 63 N CB 0.553 38.854 38.487 -0.311 0.000 1.332 63 N HN 0.268 nan 8.380 nan 0.000 0.514 64 P HA -0.053 nan 4.420 nan 0.000 0.222 64 P C 0.801 178.002 177.300 -0.165 0.000 1.147 64 P CA 0.737 63.648 63.100 -0.316 0.000 0.790 64 P CB 0.619 32.046 31.700 -0.455 0.000 0.780 65 L N -0.702 120.453 121.223 -0.114 0.000 2.628 65 L HA 0.150 4.490 4.340 0.000 0.000 0.229 65 L C 0.346 177.204 176.870 -0.021 0.000 1.137 65 L CA -0.086 54.733 54.840 -0.034 0.000 0.909 65 L CB -0.567 41.499 42.059 0.012 0.000 1.137 65 L HN -0.169 nan 8.230 nan 0.000 0.470 66 S N 0.634 116.314 115.700 -0.032 0.000 3.524 66 S HA -0.184 4.286 4.470 0.000 0.000 0.377 66 S C 0.201 174.820 174.600 0.033 0.000 0.949 66 S CA 0.916 59.114 58.200 -0.004 0.000 1.264 66 S CB -1.306 61.889 63.200 -0.009 0.000 0.918 66 S HN 0.461 nan 8.310 nan 0.000 0.517 67 K N 0.373 120.820 120.400 0.079 0.000 2.245 67 K HA 0.512 4.832 4.320 0.000 0.000 0.234 67 K C 0.314 176.981 176.600 0.111 0.000 1.021 67 K CA -1.031 55.295 56.287 0.066 0.000 0.898 67 K CB 1.136 33.647 32.500 0.019 0.000 1.163 67 K HN 0.092 nan 8.250 nan 0.000 0.459 68 K N 0.668 121.059 120.400 -0.016 0.000 2.090 68 K HA 0.118 4.439 4.320 0.000 0.000 0.250 68 K C -0.264 176.075 176.600 -0.436 0.000 1.004 68 K CA -0.472 55.774 56.287 -0.069 0.000 0.919 68 K CB 0.552 33.024 32.500 -0.047 0.000 1.045 68 K HN 0.453 nan 8.250 nan 0.000 0.471 69 H N -0.728 117.951 119.070 -0.651 0.000 2.790 69 H HA 0.290 4.846 4.556 0.000 0.000 0.358 69 H C 0.059 175.178 175.328 -0.349 0.000 1.103 69 H CA 1.160 56.743 56.048 -0.776 0.000 1.426 69 H CB 0.662 30.240 29.762 -0.306 0.000 1.424 69 H HN 0.657 nan 8.280 nan 0.000 0.599 70 G N 1.374 109.667 108.800 -0.845 0.000 2.706 70 G HA2 0.486 4.446 3.960 0.000 0.000 0.307 70 G HA3 0.486 4.446 3.960 0.000 0.000 0.307 70 G C -0.530 174.090 174.900 -0.466 0.000 1.307 70 G CA -0.487 44.328 45.100 -0.476 0.000 0.790 70 G HN 0.888 nan 8.290 nan 0.000 0.503 71 G N -0.825 107.846 108.800 -0.215 0.000 2.502 71 G HA2 0.572 4.532 3.960 0.000 0.000 0.305 71 G HA3 0.572 4.532 3.960 0.000 0.000 0.305 71 G C -1.017 173.827 174.900 -0.094 0.000 1.190 71 G CA -0.979 44.050 45.100 -0.119 0.000 0.933 71 G HN 0.332 nan 8.290 nan 0.000 0.503 72 P HA -0.087 nan 4.420 nan 0.000 0.218 72 P C 0.973 178.259 177.300 -0.025 0.000 1.146 72 P CA 1.245 64.336 63.100 -0.016 0.000 0.813 72 P CB 0.287 32.004 31.700 0.028 0.000 0.778 73 K N -0.961 119.423 120.400 -0.026 0.000 2.374 73 K HA 0.091 4.411 4.320 0.000 0.000 0.196 73 K C 0.221 176.798 176.600 -0.038 0.000 1.023 73 K CA -0.096 56.176 56.287 -0.026 0.000 1.103 73 K CB 0.120 32.611 32.500 -0.016 0.000 0.848 73 K HN 0.190 nan 8.250 nan 0.000 0.528 74 D N 0.992 121.359 120.400 -0.055 0.000 2.312 74 D HA -0.025 4.615 4.640 0.000 0.000 0.248 74 D C 0.622 176.884 176.300 -0.064 0.000 1.086 74 D CA -0.120 53.843 54.000 -0.062 0.000 0.948 74 D CB 1.376 42.125 40.800 -0.085 0.000 1.162 74 D HN -0.093 nan 8.370 nan 0.000 0.446 75 D N 0.256 120.623 120.400 -0.056 0.000 2.103 75 D HA -0.151 4.489 4.640 0.000 0.000 0.199 75 D C 0.170 176.432 176.300 -0.063 0.000 0.978 75 D CA 0.818 54.787 54.000 -0.052 0.000 0.829 75 D CB 0.380 41.156 40.800 -0.041 0.000 0.981 75 D HN 0.326 nan 8.370 nan 0.000 0.464 76 E N 0.627 120.784 120.200 -0.072 0.000 1.941 76 E HA 0.198 4.549 4.350 0.000 0.000 0.275 76 E C -0.613 175.902 176.600 -0.142 0.000 1.113 76 E CA -0.290 56.059 56.400 -0.086 0.000 0.878 76 E CB 0.006 29.663 29.700 -0.072 0.000 1.070 76 E HN 0.199 nan 8.360 nan 0.000 0.399 77 R N 1.924 122.335 120.500 -0.148 0.000 2.734 77 R HA 0.457 4.797 4.340 0.000 0.000 0.271 77 R C -0.774 175.436 176.300 -0.150 0.000 1.021 77 R CA -0.981 54.975 56.100 -0.239 0.000 0.893 77 R CB 0.686 30.867 30.300 -0.198 0.000 1.244 77 R HN 0.350 nan 8.270 nan 0.000 0.464 78 H N -0.377 118.629 119.070 -0.108 0.000 2.607 78 H HA 0.093 4.650 4.556 0.000 0.000 0.367 78 H C 1.079 176.344 175.328 -0.106 0.000 1.181 78 H CA -0.637 55.359 56.048 -0.086 0.000 1.402 78 H CB 1.509 31.261 29.762 -0.016 0.000 1.474 78 H HN 0.261 nan 8.280 nan 0.000 0.596 79 V N 2.074 121.980 119.914 -0.013 0.000 2.392 79 V HA -0.198 3.922 4.120 0.000 0.000 0.249 79 V C 2.245 178.374 176.094 0.059 0.000 1.059 79 V CA 2.296 64.576 62.300 -0.034 0.000 1.051 79 V CB -0.676 31.043 31.823 -0.173 0.000 0.658 79 V HN 1.058 nan 8.190 nan 0.000 0.455 80 G N -0.747 108.103 108.800 0.083 0.000 2.920 80 G HA2 -0.065 3.895 3.960 0.000 0.000 0.208 80 G HA3 -0.065 3.895 3.960 0.000 0.000 0.208 80 G C 0.155 175.047 174.900 -0.014 0.000 1.159 80 G CA -0.114 45.035 45.100 0.082 0.000 0.784 80 G HN 0.441 nan 8.290 nan 0.000 0.535 81 D N 0.915 121.306 120.400 -0.015 0.000 2.416 81 D HA 0.179 4.819 4.640 0.000 0.000 0.240 81 D C 1.057 177.398 176.300 0.069 0.000 1.250 81 D CA 0.055 54.036 54.000 -0.031 0.000 0.967 81 D CB 1.013 41.702 40.800 -0.185 0.000 1.059 81 D HN 0.145 nan 8.370 nan 0.000 0.512 82 L N 1.322 122.654 121.223 0.181 0.000 2.741 82 L HA 0.254 4.594 4.340 0.000 0.000 0.237 82 L C 1.560 178.574 176.870 0.240 0.000 1.178 82 L CA -0.352 54.603 54.840 0.192 0.000 0.973 82 L CB -0.354 41.831 42.059 0.210 0.000 1.255 82 L HN 0.507 nan 8.230 nan 0.000 0.498 83 G N 1.019 109.961 108.800 0.237 0.000 2.527 83 G HA2 -0.260 3.700 3.960 0.000 0.000 0.268 83 G HA3 -0.260 3.700 3.960 0.000 0.000 0.268 83 G C -0.220 174.815 174.900 0.225 0.000 1.175 83 G CA -0.367 44.855 45.100 0.204 0.000 0.962 83 G HN 0.322 nan 8.290 nan 0.000 0.560 84 N N 0.004 118.800 118.700 0.159 0.000 2.292 84 N HA 0.610 5.350 4.740 0.000 0.000 0.303 84 N C -0.007 175.543 175.510 0.067 0.000 1.140 84 N CA 0.235 53.362 53.050 0.129 0.000 0.788 84 N CB 2.253 40.792 38.487 0.087 0.000 1.361 84 N HN 1.214 nan 8.380 nan 0.000 0.489 85 V N -1.330 118.596 119.914 0.020 0.000 2.732 85 V HA 0.724 4.844 4.120 0.000 0.000 0.310 85 V C 0.071 176.172 176.094 0.011 0.000 1.053 85 V CA -0.383 61.865 62.300 -0.087 0.000 0.957 85 V CB 1.557 33.198 31.823 -0.304 0.000 1.018 85 V HN 0.557 nan 8.190 nan 0.000 0.452 86 T N 3.240 117.790 114.554 -0.007 0.000 2.809 86 T HA 0.757 5.107 4.350 0.000 0.000 0.284 86 T C 0.021 174.739 174.700 0.030 0.000 0.992 86 T CA 0.049 62.170 62.100 0.034 0.000 0.957 86 T CB 1.284 70.158 68.868 0.010 0.000 0.942 86 T HN 1.311 nan 8.240 nan 0.000 0.439 87 A N 3.339 126.208 122.820 0.082 0.000 2.310 87 A HA 0.649 4.969 4.320 0.000 0.000 0.299 87 A C 0.371 177.974 177.584 0.031 0.000 1.147 87 A CA -0.831 51.231 52.037 0.042 0.000 0.818 87 A CB 0.277 19.315 19.000 0.062 0.000 1.096 87 A HN 0.871 nan 8.150 nan 0.000 0.495 88 D N 1.848 122.252 120.400 0.008 0.000 2.425 88 D HA 0.426 5.066 4.640 0.000 0.000 0.274 88 D C 1.298 177.606 176.300 0.012 0.000 1.242 88 D CA 0.243 54.248 54.000 0.007 0.000 1.060 88 D CB 0.133 40.931 40.800 -0.002 0.000 1.112 88 D HN 0.449 nan 8.370 nan 0.000 0.561 89 K N -0.663 119.742 120.400 0.008 0.000 2.283 89 K HA -0.074 4.246 4.320 0.000 0.000 0.202 89 K C 1.484 178.088 176.600 0.007 0.000 1.048 89 K CA 1.201 57.494 56.287 0.009 0.000 0.948 89 K CB -1.031 31.473 32.500 0.006 0.000 0.742 89 K HN 0.453 nan 8.250 nan 0.000 0.458 90 N N -0.427 118.274 118.700 0.001 0.000 2.398 90 N HA 0.088 4.828 4.740 0.000 0.000 0.188 90 N C 1.106 176.612 175.510 -0.008 0.000 1.122 90 N CA 0.869 53.917 53.050 -0.003 0.000 0.866 90 N CB 0.757 39.240 38.487 -0.007 0.000 0.970 90 N HN 0.618 nan 8.380 nan 0.000 0.462 91 G N 0.035 108.832 108.800 -0.005 0.000 2.143 91 G HA2 -0.256 3.704 3.960 0.000 0.000 0.249 91 G HA3 -0.256 3.704 3.960 0.000 0.000 0.249 91 G C -0.140 174.738 174.900 -0.036 0.000 0.981 91 G CA 0.176 45.267 45.100 -0.015 0.000 0.665 91 G HN 0.187 nan 8.290 nan 0.000 0.528 92 V N 0.543 120.439 119.914 -0.030 0.000 2.427 92 V HA 0.803 4.923 4.120 0.000 0.000 0.286 92 V C 0.545 176.609 176.094 -0.049 0.000 1.034 92 V CA -0.125 62.148 62.300 -0.044 0.000 0.893 92 V CB 1.643 33.445 31.823 -0.034 0.000 0.982 92 V HN 1.192 nan 8.190 nan 0.000 0.452 93 A N 6.197 128.971 122.820 -0.076 0.000 2.318 93 A HA 0.798 5.118 4.320 0.000 0.000 0.317 93 A C -0.727 176.792 177.584 -0.109 0.000 1.159 93 A CA -0.551 51.432 52.037 -0.091 0.000 0.799 93 A CB 0.683 19.611 19.000 -0.121 0.000 1.194 93 A HN 0.608 nan 8.150 nan 0.000 0.479 94 I N 3.318 123.833 120.570 -0.093 0.000 2.342 94 I HA 0.248 4.418 4.170 0.000 0.000 0.291 94 I C -0.068 175.974 176.117 -0.124 0.000 1.010 94 I CA -0.338 60.907 61.300 -0.091 0.000 1.308 94 I CB 1.179 39.144 38.000 -0.059 0.000 1.400 94 I HN 0.297 nan 8.210 nan 0.000 0.488 95 V N 6.005 125.830 119.914 -0.147 0.000 2.407 95 V HA 0.350 4.470 4.120 0.000 0.000 0.278 95 V C -0.193 175.843 176.094 -0.097 0.000 1.037 95 V CA -0.275 61.917 62.300 -0.179 0.000 0.900 95 V CB 1.597 33.261 31.823 -0.265 0.000 0.983 95 V HN 0.688 nan 8.190 nan 0.000 0.459 96 D N 4.651 125.009 120.400 -0.069 0.000 2.411 96 D HA 0.444 5.084 4.640 0.000 0.000 0.239 96 D C -1.023 175.272 176.300 -0.008 0.000 1.307 96 D CA -0.084 53.895 54.000 -0.034 0.000 0.930 96 D CB 0.573 41.355 40.800 -0.030 0.000 1.395 96 D HN 0.417 nan 8.370 nan 0.000 0.536 97 I N 1.545 122.121 120.570 0.011 0.000 2.730 97 I HA 0.518 4.688 4.170 0.000 0.000 0.298 97 I C -0.522 175.624 176.117 0.048 0.000 1.089 97 I CA -1.191 60.135 61.300 0.044 0.000 1.041 97 I CB 2.595 40.653 38.000 0.096 0.000 1.235 97 I HN -0.056 nan 8.210 nan 0.000 0.423 98 V N 3.376 123.319 119.914 0.047 0.000 2.487 98 V HA 0.448 4.568 4.120 0.000 0.000 0.298 98 V C -1.118 175.008 176.094 0.052 0.000 1.028 98 V CA -0.441 61.888 62.300 0.047 0.000 0.860 98 V CB 1.981 33.822 31.823 0.030 0.000 0.991 98 V HN 0.711 nan 8.190 nan 0.000 0.427 99 D N 4.639 125.076 120.400 0.062 0.000 2.738 99 D HA 0.594 5.234 4.640 0.000 0.000 0.237 99 D C -1.916 174.402 176.300 0.030 0.000 1.123 99 D CA -1.424 52.608 54.000 0.053 0.000 0.856 99 D CB 3.442 44.292 40.800 0.084 0.000 1.552 99 D HN 0.310 nan 8.370 nan 0.000 0.480 100 P HA 0.058 nan 4.420 nan 0.000 0.245 100 P C 0.797 178.055 177.300 -0.070 0.000 1.199 100 P CA 0.040 63.123 63.100 -0.029 0.000 0.807 100 P CB 0.744 32.428 31.700 -0.027 0.000 1.002 101 L N 0.341 121.521 121.223 -0.071 0.000 2.298 101 L HA 0.195 4.535 4.340 0.000 0.000 0.209 101 L C 1.799 178.625 176.870 -0.073 0.000 1.084 101 L CA 0.280 55.027 54.840 -0.156 0.000 0.816 101 L CB -0.985 41.003 42.059 -0.118 0.000 0.967 101 L HN 0.002 nan 8.230 nan 0.000 0.460 102 I N -2.784 117.816 120.570 0.049 0.000 2.823 102 I HA 0.388 4.558 4.170 0.000 0.000 0.290 102 I C 0.436 176.628 176.117 0.124 0.000 1.091 102 I CA 0.011 61.399 61.300 0.146 0.000 1.365 102 I CB 1.254 39.349 38.000 0.158 0.000 1.427 102 I HN -0.086 nan 8.210 nan 0.000 0.583 103 S N 2.543 118.339 115.700 0.160 0.000 2.685 103 S HA 0.606 5.076 4.470 0.000 0.000 0.282 103 S C -0.103 174.538 174.600 0.069 0.000 1.159 103 S CA -0.874 57.400 58.200 0.123 0.000 0.833 103 S CB 1.689 64.993 63.200 0.174 0.000 1.151 103 S HN 0.718 nan 8.310 nan 0.000 0.485 104 L N 1.879 123.134 121.223 0.053 0.000 2.906 104 L HA 0.396 4.736 4.340 0.000 0.000 0.255 104 L C -0.160 176.718 176.870 0.012 0.000 1.166 104 L CA -0.056 54.789 54.840 0.008 0.000 0.977 104 L CB 0.544 42.615 42.059 0.020 0.000 1.313 104 L HN 0.677 nan 8.230 nan 0.000 0.549 105 S N -1.532 114.192 115.700 0.040 0.000 2.552 105 S HA 0.796 5.266 4.470 0.000 0.000 0.272 105 S C -0.235 174.400 174.600 0.058 0.000 1.150 105 S CA -0.136 58.084 58.200 0.034 0.000 0.849 105 S CB 2.308 65.527 63.200 0.031 0.000 1.113 105 S HN 0.347 nan 8.310 nan 0.000 0.458 106 G N 1.826 110.648 108.800 0.037 0.000 2.627 106 G HA2 -0.168 3.792 3.960 0.000 0.000 0.214 106 G HA3 -0.168 3.792 3.960 0.000 0.000 0.214 106 G C 0.378 175.289 174.900 0.018 0.000 1.331 106 G CA 0.400 45.524 45.100 0.041 0.000 0.891 106 G HN 1.169 nan 8.290 nan 0.000 0.539 107 E N -1.028 119.150 120.200 -0.037 0.000 2.118 107 E HA -0.129 4.221 4.350 0.000 0.000 0.195 107 E C 1.760 178.205 176.600 -0.259 0.000 0.992 107 E CA 1.905 58.181 56.400 -0.206 0.000 0.804 107 E CB -0.133 29.329 29.700 -0.397 0.000 0.741 107 E HN 0.565 nan 8.360 nan 0.000 0.458 108 Y N 0.339 120.719 120.300 0.134 0.000 2.461 108 Y HA 0.198 4.748 4.550 0.000 0.000 0.277 108 Y C 0.888 176.934 175.900 0.243 0.000 1.182 108 Y CA -0.067 58.168 58.100 0.225 0.000 1.276 108 Y CB 0.345 38.873 38.460 0.114 0.000 1.087 108 Y HN -0.128 nan 8.280 nan 0.000 0.519 109 S N 1.557 117.363 115.700 0.178 0.000 2.563 109 S HA 0.019 4.489 4.470 0.000 0.000 0.294 109 S C 1.141 175.664 174.600 -0.128 0.000 1.279 109 S CA -0.186 58.035 58.200 0.034 0.000 1.069 109 S CB 0.033 63.218 63.200 -0.024 0.000 0.828 109 S HN 0.501 nan 8.310 nan 0.000 0.497 110 I N 3.112 123.579 120.570 -0.172 0.000 3.976 110 I HA 0.383 4.553 4.170 0.000 0.000 0.337 110 I C -0.251 175.671 176.117 -0.326 0.000 1.359 110 I CA -0.631 60.468 61.300 -0.335 0.000 1.098 110 I CB 0.054 37.884 38.000 -0.283 0.000 1.027 110 I HN 0.356 nan 8.210 nan 0.000 0.394 111 I N 3.745 124.169 120.570 -0.243 0.000 2.683 111 I HA 0.138 4.309 4.170 0.000 0.000 0.286 111 I C 1.529 177.541 176.117 -0.175 0.000 1.175 111 I CA 1.244 62.426 61.300 -0.196 0.000 1.429 111 I CB -0.242 37.684 38.000 -0.124 0.000 1.371 111 I HN 0.613 nan 8.210 nan 0.000 0.569 112 G N 6.072 114.783 108.800 -0.148 0.000 2.176 112 G HA2 -0.241 3.720 3.960 0.000 0.000 0.253 112 G HA3 -0.241 3.720 3.960 0.000 0.000 0.253 112 G C 0.596 175.422 174.900 -0.123 0.000 0.979 112 G CA -0.176 44.859 45.100 -0.108 0.000 0.641 112 G HN 0.581 nan 8.290 nan 0.000 0.530 113 R N -0.632 119.755 120.500 -0.188 0.000 2.867 113 R HA 0.738 5.078 4.340 0.000 0.000 0.227 113 R C -0.496 175.734 176.300 -0.117 0.000 1.372 113 R CA -0.300 55.685 56.100 -0.190 0.000 1.083 113 R CB 0.689 30.772 30.300 -0.361 0.000 1.596 113 R HN 0.117 nan 8.270 nan 0.000 0.522 114 T N 1.218 115.732 114.554 -0.066 0.000 2.841 114 T HA 0.343 4.693 4.350 0.000 0.000 0.283 114 T C -0.798 173.897 174.700 -0.007 0.000 1.000 114 T CA -0.588 61.498 62.100 -0.023 0.000 0.977 114 T CB 1.427 70.299 68.868 0.007 0.000 0.979 114 T HN 0.217 nan 8.240 nan 0.000 0.446 115 M N 4.099 123.688 119.600 -0.018 0.000 2.188 115 M HA 0.574 5.054 4.480 0.000 0.000 0.357 115 M C -1.291 174.973 176.300 -0.060 0.000 1.204 115 M CA -0.452 54.823 55.300 -0.042 0.000 1.095 115 M CB 0.662 33.279 32.600 0.027 0.000 1.604 115 M HN 0.359 nan 8.290 nan 0.000 0.464 116 V N 5.160 125.017 119.914 -0.096 0.000 2.656 116 V HA 0.647 4.767 4.120 0.000 0.000 0.307 116 V C -1.173 174.859 176.094 -0.103 0.000 1.051 116 V CA -0.955 61.243 62.300 -0.170 0.000 0.893 116 V CB 1.968 33.550 31.823 -0.401 0.000 0.999 116 V HN 0.648 nan 8.190 nan 0.000 0.426 117 V N 4.640 124.514 119.914 -0.066 0.000 2.459 117 V HA 0.588 4.709 4.120 0.000 0.000 0.295 117 V C -0.457 175.585 176.094 -0.087 0.000 1.029 117 V CA -0.203 62.137 62.300 0.067 0.000 0.874 117 V CB 1.377 33.275 31.823 0.124 0.000 0.985 117 V HN 0.911 nan 8.190 nan 0.000 0.438 118 H N 3.378 122.526 119.070 0.130 0.000 2.559 118 H HA 0.328 4.884 4.556 0.001 0.000 0.343 118 H C 0.591 176.055 175.328 0.227 0.000 1.209 118 H CA 0.022 56.159 56.048 0.148 0.000 1.287 118 H CB 2.075 31.930 29.762 0.155 0.000 1.650 118 H HN 0.840 nan 8.280 nan 0.000 0.567 119 E N 0.965 121.367 120.200 0.336 0.000 2.072 119 E HA -0.073 4.277 4.350 0.000 0.000 0.191 119 E C -0.268 176.471 176.600 0.231 0.000 0.985 119 E CA 1.157 57.727 56.400 0.283 0.000 0.801 119 E CB 0.400 30.205 29.700 0.175 0.000 0.750 119 E HN 0.380 nan 8.360 nan 0.000 0.452 120 K N 0.028 120.512 120.400 0.141 0.000 2.313 120 K HA 0.392 4.713 4.320 0.000 0.000 0.235 120 K C -2.664 173.925 176.600 -0.017 0.000 1.035 120 K CA -2.409 53.878 56.287 0.001 0.000 0.868 120 K CB 1.587 34.098 32.500 0.019 0.000 1.232 120 K HN -0.152 nan 8.250 nan 0.000 0.459 121 P HA -0.051 nan 4.420 nan 0.000 0.269 121 P C -1.104 176.224 177.300 0.046 0.000 1.209 121 P CA 0.009 63.096 63.100 -0.022 0.000 0.776 121 P CB 0.418 32.097 31.700 -0.033 0.000 0.876 122 D N 1.576 122.038 120.400 0.103 0.000 2.249 122 D HA 0.024 4.665 4.640 0.000 0.000 0.246 122 D C 0.346 176.731 176.300 0.141 0.000 1.114 122 D CA -0.247 53.860 54.000 0.178 0.000 0.854 122 D CB 0.631 41.627 40.800 0.328 0.000 1.132 122 D HN 0.313 nan 8.370 nan 0.000 0.461 123 D N 3.179 123.653 120.400 0.123 0.000 2.349 123 D HA -0.067 4.573 4.640 0.000 0.000 0.224 123 D C 0.967 177.329 176.300 0.103 0.000 1.029 123 D CA -0.280 53.772 54.000 0.088 0.000 0.879 123 D CB -0.139 40.694 40.800 0.055 0.000 0.906 123 D HN 0.224 nan 8.370 nan 0.000 0.528 124 L N -0.376 120.948 121.223 0.169 0.000 4.040 124 L HA -0.115 4.225 4.340 0.000 0.000 0.410 124 L C 1.458 178.362 176.870 0.056 0.000 1.187 124 L CA 0.781 55.672 54.840 0.085 0.000 0.956 124 L CB -2.202 39.877 42.059 0.034 0.000 2.022 124 L HN 0.546 nan 8.230 nan 0.000 0.897 125 G N -1.196 107.709 108.800 0.175 0.000 2.148 125 G HA2 -0.357 3.603 3.960 0.000 0.000 0.254 125 G HA3 -0.357 3.603 3.960 0.000 0.000 0.254 125 G C 0.937 175.865 174.900 0.046 0.000 0.981 125 G CA 0.464 45.638 45.100 0.123 0.000 0.670 125 G HN 0.367 nan 8.290 nan 0.000 0.528 126 R N 0.081 120.605 120.500 0.041 0.000 2.509 126 R HA 0.277 4.617 4.340 0.000 0.000 0.300 126 R C 2.063 178.375 176.300 0.019 0.000 0.985 126 R CA 0.557 56.670 56.100 0.020 0.000 1.092 126 R CB 0.185 30.494 30.300 0.014 0.000 1.237 126 R HN 0.380 nan 8.270 nan 0.000 0.546 127 G N 0.275 109.090 108.800 0.024 0.000 2.572 127 G HA2 0.062 4.022 3.960 0.000 0.000 0.216 127 G HA3 0.062 4.022 3.960 0.000 0.000 0.216 127 G C 1.035 175.940 174.900 0.009 0.000 1.133 127 G CA 0.698 45.807 45.100 0.015 0.000 0.791 127 G HN 0.427 nan 8.290 nan 0.000 0.538 128 G N -0.172 108.633 108.800 0.008 0.000 2.175 128 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 128 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 128 G C 0.212 175.113 174.900 0.002 0.000 0.982 128 G CA 0.437 45.539 45.100 0.004 0.000 0.641 128 G HN 0.992 nan 8.290 nan 0.000 0.527 129 N N -0.312 118.388 118.700 0.001 0.000 2.531 129 N HA 0.513 5.253 4.740 0.000 0.000 0.290 129 N C 0.773 176.281 175.510 -0.004 0.000 1.257 129 N CA -0.391 52.658 53.050 -0.002 0.000 0.863 129 N CB 0.851 39.336 38.487 -0.003 0.000 1.320 129 N HN 0.139 nan 8.380 nan 0.000 0.538 130 E N -0.408 119.789 120.200 -0.005 0.000 2.110 130 E HA -0.269 4.081 4.350 0.000 0.000 0.193 130 E C 0.905 177.495 176.600 -0.015 0.000 0.988 130 E CA 1.144 57.540 56.400 -0.007 0.000 0.804 130 E CB 0.062 29.758 29.700 -0.006 0.000 0.745 130 E HN 0.666 nan 8.360 nan 0.000 0.458 131 E N 0.430 120.616 120.200 -0.022 0.000 2.118 131 E HA -0.183 4.167 4.350 0.000 0.000 0.195 131 E C 1.942 178.504 176.600 -0.063 0.000 0.992 131 E CA 1.386 57.761 56.400 -0.042 0.000 0.804 131 E CB -0.456 29.223 29.700 -0.035 0.000 0.741 131 E HN 0.148 nan 8.360 nan 0.000 0.458 132 S N -1.016 114.662 115.700 -0.037 0.000 2.383 132 S HA -0.187 4.283 4.470 0.000 0.000 0.229 132 S C 1.937 176.534 174.600 -0.004 0.000 1.030 132 S CA 2.040 60.226 58.200 -0.023 0.000 1.002 132 S CB -0.724 62.482 63.200 0.010 0.000 0.829 132 S HN 0.622 nan 8.310 nan 0.000 0.467 133 T N -2.086 112.469 114.554 0.001 0.000 3.160 133 T HA 0.232 4.582 4.350 0.000 0.000 0.257 133 T C 1.517 176.242 174.700 0.041 0.000 1.147 133 T CA 1.019 63.135 62.100 0.028 0.000 1.064 133 T CB 0.006 68.882 68.868 0.015 0.000 0.949 133 T HN 0.271 nan 8.240 nan 0.000 0.526 134 S N 1.189 116.872 115.700 -0.029 0.000 2.748 134 S HA 0.128 4.599 4.470 0.000 0.000 0.241 134 S C 1.919 176.364 174.600 -0.259 0.000 1.064 134 S CA 0.589 58.766 58.200 -0.038 0.000 0.892 134 S CB 0.411 63.561 63.200 -0.084 0.000 0.810 134 S HN 0.799 nan 8.310 nan 0.000 0.555 135 T N -2.025 112.265 114.554 -0.440 0.000 3.058 135 T HA 0.461 4.811 4.350 0.000 0.000 0.278 135 T C 1.288 175.553 174.700 -0.726 0.000 0.974 135 T CA 0.732 62.454 62.100 -0.629 0.000 0.893 135 T CB 0.574 69.245 68.868 -0.329 0.000 1.138 135 T HN 0.576 nan 8.240 nan 0.000 0.529 136 G N 2.650 111.041 108.800 -0.682 0.000 2.175 136 G HA2 -0.360 3.600 3.960 0.000 0.000 0.265 136 G HA3 -0.360 3.600 3.960 0.000 0.000 0.265 136 G C 0.461 175.323 174.900 -0.064 0.000 0.979 136 G CA 0.186 45.169 45.100 -0.196 0.000 0.663 136 G HN 0.669 nan 8.290 nan 0.000 0.533 137 N N -2.236 116.407 118.700 -0.097 0.000 2.747 137 N HA -0.260 4.481 4.740 0.000 0.000 0.249 137 N C 1.426 176.920 175.510 -0.026 0.000 1.107 137 N CA 1.479 54.502 53.050 -0.044 0.000 0.707 137 N CB -1.368 37.110 38.487 -0.015 0.000 1.054 137 N HN 1.527 nan 8.380 nan 0.000 0.555 138 A N -0.056 122.725 122.820 -0.065 0.000 2.167 138 A HA 0.411 4.732 4.320 0.000 0.000 0.214 138 A C 1.586 179.180 177.584 0.017 0.000 1.151 138 A CA 1.892 53.898 52.037 -0.052 0.000 0.735 138 A CB -0.185 18.719 19.000 -0.161 0.000 0.802 138 A HN 1.226 nan 8.150 nan 0.000 0.467 139 G N -0.481 108.336 108.800 0.028 0.000 2.553 139 G HA2 -0.103 3.857 3.960 0.000 0.000 0.242 139 G HA3 -0.103 3.857 3.960 0.000 0.000 0.242 139 G C 0.392 175.446 174.900 0.256 0.000 1.277 139 G CA 0.405 45.574 45.100 0.116 0.000 0.910 139 G HN 1.770 nan 8.290 nan 0.000 0.576 140 S N -0.208 115.614 115.700 0.202 0.000 2.580 140 S HA 0.492 4.962 4.470 0.000 0.000 0.266 140 S C 0.492 175.214 174.600 0.204 0.000 1.354 140 S CA 0.560 58.869 58.200 0.181 0.000 1.008 140 S CB 0.785 64.046 63.200 0.102 0.000 0.898 140 S HN 0.822 nan 8.310 nan 0.000 0.555 141 R N 1.673 122.212 120.500 0.066 0.000 2.204 141 R HA 0.337 4.677 4.340 0.000 0.000 0.341 141 R C 0.516 176.775 176.300 -0.068 0.000 1.035 141 R CA -0.318 55.716 56.100 -0.111 0.000 0.887 141 R CB 0.339 30.544 30.300 -0.159 0.000 1.114 141 R HN 0.643 nan 8.270 nan 0.000 0.473 142 L N 1.354 122.543 121.223 -0.058 0.000 2.179 142 L HA 0.120 4.460 4.340 0.000 0.000 0.208 142 L C 0.884 177.726 176.870 -0.048 0.000 1.096 142 L CA 0.740 55.562 54.840 -0.031 0.000 0.779 142 L CB -0.015 42.033 42.059 -0.019 0.000 0.922 142 L HN 0.615 nan 8.230 nan 0.000 0.443 143 A N -1.207 121.571 122.820 -0.070 0.000 2.612 143 A HA 0.631 4.951 4.320 0.000 0.000 0.293 143 A C -1.183 176.361 177.584 -0.067 0.000 1.075 143 A CA -0.499 51.506 52.037 -0.054 0.000 0.680 143 A CB 1.268 20.246 19.000 -0.036 0.000 1.279 143 A HN 0.223 nan 8.150 nan 0.000 0.411 144 c N -1.098 117.473 118.600 -0.048 0.000 3.306 144 c HA 1.045 5.616 4.570 0.000 0.000 0.335 144 c C 0.058 174.135 174.090 -0.022 0.000 1.382 144 c CA -0.083 56.216 56.329 -0.050 0.000 1.254 144 c CB 1.198 43.654 42.510 -0.090 0.000 1.555 144 c HN 2.488 nan 8.230 nan 0.000 0.463 145 G N -0.201 108.592 108.800 -0.012 0.000 2.646 145 G HA2 0.642 4.602 3.960 0.000 0.000 0.291 145 G HA3 0.642 4.602 3.960 0.000 0.000 0.291 145 G C -1.617 173.280 174.900 -0.005 0.000 1.445 145 G CA -0.498 44.600 45.100 -0.003 0.000 0.814 145 G HN 1.279 nan 8.290 nan 0.000 0.495 146 V N 0.978 120.887 119.914 -0.009 0.000 2.649 146 V HA 0.331 4.451 4.120 0.000 0.000 0.292 146 V C 0.477 176.552 176.094 -0.031 0.000 1.055 146 V CA -0.355 61.931 62.300 -0.024 0.000 1.023 146 V CB 1.365 33.175 31.823 -0.020 0.000 0.992 146 V HN 0.536 nan 8.190 nan 0.000 0.480 147 I N 3.925 124.450 120.570 -0.075 0.000 2.352 147 I HA 0.487 4.657 4.170 0.000 0.000 0.290 147 I C 0.907 176.968 176.117 -0.094 0.000 1.036 147 I CA 0.503 61.734 61.300 -0.114 0.000 1.336 147 I CB 0.776 38.597 38.000 -0.297 0.000 1.407 147 I HN 0.754 nan 8.210 nan 0.000 0.497 148 G N 6.342 115.117 108.800 -0.041 0.000 2.568 148 G HA2 0.684 4.644 3.960 0.000 0.000 0.313 148 G HA3 0.684 4.644 3.960 0.000 0.000 0.313 148 G C -0.501 174.396 174.900 -0.005 0.000 1.227 148 G CA -0.850 44.235 45.100 -0.025 0.000 0.979 148 G HN 0.450 nan 8.290 nan 0.000 0.486 149 I N 1.001 121.569 120.570 -0.002 0.000 2.588 149 I HA 0.366 4.537 4.170 0.000 0.000 0.283 149 I C 0.861 177.002 176.117 0.040 0.000 1.119 149 I CA 0.070 61.379 61.300 0.016 0.000 1.419 149 I CB 1.179 39.183 38.000 0.007 0.000 1.394 149 I HN 0.509 nan 8.210 nan 0.000 0.562 150 A N 6.865 129.723 122.820 0.063 0.000 2.350 150 A HA 0.585 4.905 4.320 0.000 0.000 0.318 150 A C -0.338 177.283 177.584 0.062 0.000 1.132 150 A CA -0.768 51.316 52.037 0.078 0.000 0.811 150 A CB 1.382 20.459 19.000 0.129 0.000 1.313 150 A HN 0.721 nan 8.150 nan 0.000 0.454 151 K N 0.000 120.433 120.400 0.056 0.000 2.780 151 K HA 0.000 4.320 4.320 0.000 0.000 0.191 151 K CA 0.000 56.311 56.287 0.040 0.000 0.838 151 K CB 0.000 32.519 32.500 0.032 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543