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 1snf_1_A DATA FIRST_RESID 2 DATA SEQUENCE STTLAIVRLD PGLPLPSRAH DGDAGVDLYS AEDVELAPGR RALVRTGVAV DATA SEQUENCE AVPFGMVGLV HPRSGLATRV GLSIVNSPGT IDAGYRGEIK VALINLDPAA DATA SEQUENCE PIVVHRGDRI AQLLVQRVEL VELVEVSSFD E 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.009 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 T N 3.113 117.673 114.554 0.009 0.000 2.868 3 T HA 0.509 4.853 4.350 -0.010 0.000 0.292 3 T C 0.369 175.075 174.700 0.011 0.000 1.028 3 T CA 0.511 62.618 62.100 0.011 0.000 1.059 3 T CB 1.259 70.133 68.868 0.011 0.000 0.991 3 T HN 0.585 nan 8.240 nan 0.000 0.531 4 T N -0.217 114.344 114.554 0.013 0.000 2.950 4 T HA 0.709 5.053 4.350 -0.010 0.000 0.288 4 T C -0.954 173.754 174.700 0.014 0.000 1.035 4 T CA -0.992 61.115 62.100 0.012 0.000 1.028 4 T CB 1.294 70.169 68.868 0.012 0.000 1.109 4 T HN 0.348 nan 8.240 nan 0.000 0.514 5 L N 1.863 123.093 121.223 0.013 0.000 2.415 5 L HA 0.728 5.063 4.340 -0.010 0.000 0.268 5 L C -0.029 176.849 176.870 0.014 0.000 0.984 5 L CA -0.580 54.269 54.840 0.014 0.000 0.853 5 L CB 0.942 43.008 42.059 0.011 0.000 1.215 5 L HN 1.067 nan 8.230 nan 0.000 0.419 6 A N 5.807 128.636 122.820 0.015 0.000 2.492 6 A HA 0.480 4.794 4.320 -0.010 0.000 0.254 6 A C -0.366 177.225 177.584 0.012 0.000 1.091 6 A CA 0.131 52.175 52.037 0.012 0.000 0.768 6 A CB -0.069 18.937 19.000 0.010 0.000 1.028 6 A HN 0.820 nan 8.150 nan 0.000 0.498 7 I N 3.069 123.645 120.570 0.011 0.000 2.582 7 I HA 0.559 4.723 4.170 -0.010 0.000 0.292 7 I C -1.143 174.979 176.117 0.009 0.000 1.066 7 I CA -0.764 60.544 61.300 0.013 0.000 1.053 7 I CB 2.102 40.114 38.000 0.020 0.000 1.241 7 I HN 0.360 nan 8.210 nan 0.000 0.421 8 V N 7.302 127.219 119.914 0.005 0.000 2.435 8 V HA 0.474 4.588 4.120 -0.010 0.000 0.290 8 V C 0.210 176.309 176.094 0.008 0.000 1.030 8 V CA -0.684 61.616 62.300 0.001 0.000 0.881 8 V CB 1.576 33.393 31.823 -0.010 0.000 0.983 8 V HN 0.638 nan 8.190 nan 0.000 0.445 9 R N 4.116 124.621 120.500 0.008 0.000 2.419 9 R HA 0.325 4.660 4.340 -0.010 0.000 0.305 9 R C 0.895 177.197 176.300 0.005 0.000 1.242 9 R CA -0.240 55.867 56.100 0.011 0.000 1.105 9 R CB 0.311 30.616 30.300 0.007 0.000 1.116 9 R HN 0.693 nan 8.270 nan 0.000 0.523 10 L N 0.375 121.602 121.223 0.007 0.000 2.083 10 L HA -0.136 4.198 4.340 -0.010 0.000 0.209 10 L C 1.009 177.882 176.870 0.005 0.000 1.083 10 L CA 1.290 56.132 54.840 0.004 0.000 0.752 10 L CB -0.092 41.971 42.059 0.006 0.000 0.899 10 L HN 0.470 nan 8.230 nan 0.000 0.433 11 D N 0.054 120.459 120.400 0.009 0.000 2.412 11 D HA 0.137 4.771 4.640 -0.010 0.000 0.224 11 D C -1.693 174.603 176.300 -0.007 0.000 1.093 11 D CA -1.894 52.108 54.000 0.003 0.000 0.850 11 D CB 1.696 42.502 40.800 0.010 0.000 1.046 11 D HN -0.025 nan 8.370 nan 0.000 0.507 12 P HA 0.054 nan 4.420 nan 0.000 0.229 12 P C 1.088 178.369 177.300 -0.032 0.000 1.160 12 P CA 0.258 63.346 63.100 -0.019 0.000 0.777 12 P CB 0.332 32.023 31.700 -0.015 0.000 0.814 13 G N -0.479 108.300 108.800 -0.035 0.000 3.181 13 G HA2 0.229 4.184 3.960 -0.010 0.000 0.219 13 G HA3 0.229 4.184 3.960 -0.010 0.000 0.219 13 G C 0.309 175.159 174.900 -0.084 0.000 1.182 13 G CA -0.086 44.983 45.100 -0.050 0.000 0.791 13 G HN 0.207 nan 8.290 nan 0.000 0.537 14 L N 0.366 121.530 121.223 -0.099 0.000 2.334 14 L HA 0.424 4.758 4.340 -0.010 0.000 0.273 14 L C -2.231 174.506 176.870 -0.222 0.000 1.013 14 L CA -2.343 52.381 54.840 -0.194 0.000 0.816 14 L CB 2.117 44.093 42.059 -0.139 0.000 1.278 14 L HN -0.178 nan 8.230 nan 0.000 0.431 15 P HA 0.053 nan 4.420 nan 0.000 0.269 15 P C -0.587 176.668 177.300 -0.075 0.000 1.209 15 P CA -0.430 62.513 63.100 -0.262 0.000 0.776 15 P CB 0.510 31.959 31.700 -0.418 0.000 0.876 16 L N 5.806 127.039 121.223 0.016 0.000 2.455 16 L HA 0.236 4.570 4.340 -0.010 0.000 0.272 16 L C -2.045 174.932 176.870 0.179 0.000 1.174 16 L CA -1.449 53.440 54.840 0.081 0.000 0.869 16 L CB -0.618 41.469 42.059 0.046 0.000 1.130 16 L HN 0.320 nan 8.230 nan 0.000 0.474 17 P HA 0.111 nan 4.420 nan 0.000 0.265 17 P C -1.323 176.024 177.300 0.079 0.000 1.187 17 P CA 0.088 63.278 63.100 0.150 0.000 0.766 17 P CB 0.563 32.297 31.700 0.056 0.000 0.820 18 S N 1.637 117.365 115.700 0.047 0.000 2.579 18 S HA 0.537 5.001 4.470 -0.010 0.000 0.272 18 S C -0.919 173.668 174.600 -0.022 0.000 1.141 18 S CA -1.118 57.092 58.200 0.016 0.000 0.843 18 S CB 1.781 64.998 63.200 0.029 0.000 1.122 18 S HN 0.366 nan 8.310 nan 0.000 0.468 19 R N 0.814 121.298 120.500 -0.026 0.000 2.202 19 R HA 0.604 4.938 4.340 -0.010 0.000 0.334 19 R C 1.210 177.461 176.300 -0.081 0.000 1.036 19 R CA 0.054 56.130 56.100 -0.040 0.000 0.878 19 R CB 0.689 30.979 30.300 -0.018 0.000 1.067 19 R HN 0.890 nan 8.270 nan 0.000 0.457 20 A N 4.062 126.792 122.820 -0.150 0.000 1.898 20 A HA -0.084 4.230 4.320 -0.010 0.000 0.216 20 A C -0.048 177.243 177.584 -0.488 0.000 1.181 20 A CA 1.191 53.016 52.037 -0.353 0.000 0.620 20 A CB -0.243 18.471 19.000 -0.477 0.000 0.819 20 A HN 0.844 nan 8.150 nan 0.000 0.442 21 H N -2.614 116.457 119.070 0.002 0.000 2.851 21 H HA 0.359 4.908 4.556 -0.011 0.000 0.372 21 H C -0.195 175.133 175.328 0.000 0.000 1.158 21 H CA -0.850 55.199 56.048 0.002 0.000 1.159 21 H CB 1.155 30.918 29.762 0.002 0.000 1.757 21 H HN -0.016 nan 8.280 nan 0.000 0.546 22 D N 2.369 122.840 120.400 0.118 0.000 2.149 22 D HA -0.140 4.495 4.640 -0.010 0.000 0.194 22 D C 1.916 178.244 176.300 0.046 0.000 1.001 22 D CA 1.958 55.994 54.000 0.060 0.000 0.849 22 D CB -0.229 40.599 40.800 0.046 0.000 0.939 22 D HN 0.851 nan 8.370 nan 0.000 0.449 23 G N -0.151 108.681 108.800 0.053 0.000 3.126 23 G HA2 -0.025 3.929 3.960 -0.010 0.000 0.224 23 G HA3 -0.025 3.929 3.960 -0.010 0.000 0.224 23 G C -0.019 174.904 174.900 0.039 0.000 1.142 23 G CA -0.318 44.802 45.100 0.034 0.000 0.759 23 G HN 0.028 nan 8.290 nan 0.000 0.550 24 D N 0.761 121.200 120.400 0.065 0.000 2.488 24 D HA 0.280 4.914 4.640 -0.010 0.000 0.238 24 D C 1.520 177.835 176.300 0.025 0.000 1.138 24 D CA 0.449 54.487 54.000 0.064 0.000 0.873 24 D CB 1.580 42.440 40.800 0.101 0.000 1.183 24 D HN 0.092 nan 8.370 nan 0.000 0.458 25 A N 2.870 125.698 122.820 0.014 0.000 1.933 25 A HA 0.150 4.465 4.320 -0.010 0.000 0.218 25 A C 1.209 178.769 177.584 -0.040 0.000 1.175 25 A CA 1.562 53.592 52.037 -0.011 0.000 0.628 25 A CB -0.304 18.693 19.000 -0.006 0.000 0.814 25 A HN 0.543 nan 8.150 nan 0.000 0.444 26 G N -1.734 107.042 108.800 -0.041 0.000 2.644 26 G HA2 0.533 4.487 3.960 -0.010 0.000 0.307 26 G HA3 0.533 4.487 3.960 -0.010 0.000 0.307 26 G C -0.619 174.249 174.900 -0.052 0.000 1.250 26 G CA 0.128 45.186 45.100 -0.069 0.000 0.996 26 G HN 0.911 nan 8.290 nan 0.000 0.489 27 V N -1.477 118.399 119.914 -0.064 0.000 2.483 27 V HA 0.550 4.665 4.120 -0.010 0.000 0.295 27 V C -0.858 175.175 176.094 -0.102 0.000 1.035 27 V CA -1.230 61.031 62.300 -0.066 0.000 0.896 27 V CB 1.747 33.544 31.823 -0.043 0.000 0.986 27 V HN 0.481 nan 8.190 nan 0.000 0.447 28 D N 3.516 123.825 120.400 -0.150 0.000 2.345 28 D HA 0.531 5.165 4.640 -0.010 0.000 0.247 28 D C -0.221 175.867 176.300 -0.354 0.000 1.108 28 D CA 0.199 54.055 54.000 -0.240 0.000 0.894 28 D CB 1.730 42.348 40.800 -0.303 0.000 1.203 28 D HN 0.578 nan 8.370 nan 0.000 0.430 29 L N 1.932 122.972 121.223 -0.304 0.000 2.334 29 L HA 0.398 4.732 4.340 -0.010 0.000 0.272 29 L C -0.477 176.201 176.870 -0.320 0.000 1.020 29 L CA -0.926 53.773 54.840 -0.234 0.000 0.812 29 L CB 0.889 42.902 42.059 -0.077 0.000 1.264 29 L HN 0.307 nan 8.230 nan 0.000 0.439 30 Y N -0.074 120.234 120.300 0.014 0.000 2.496 30 Y HA 0.271 4.818 4.550 -0.005 0.000 0.331 30 Y C 0.576 176.488 175.900 0.021 0.000 1.140 30 Y CA -0.319 57.791 58.100 0.017 0.000 1.166 30 Y CB 2.009 40.478 38.460 0.015 0.000 1.249 30 Y HN 0.436 nan 8.280 nan 0.000 0.479 31 S N 0.839 116.652 115.700 0.190 0.000 2.523 31 S HA 0.398 4.862 4.470 -0.010 0.000 0.275 31 S C 0.794 175.465 174.600 0.118 0.000 1.281 31 S CA -0.188 58.084 58.200 0.120 0.000 1.050 31 S CB 0.568 63.825 63.200 0.094 0.000 0.937 31 S HN 0.827 nan 8.310 nan 0.000 0.492 32 A N 4.251 127.123 122.820 0.087 0.000 2.235 32 A HA 0.213 4.527 4.320 -0.010 0.000 0.208 32 A C 0.421 178.037 177.584 0.052 0.000 1.172 32 A CA 0.303 52.376 52.037 0.061 0.000 0.786 32 A CB -0.191 18.839 19.000 0.049 0.000 0.804 32 A HN 0.880 nan 8.150 nan 0.000 0.479 33 E N -0.081 120.155 120.200 0.060 0.000 2.343 33 E HA 0.411 4.756 4.350 -0.010 0.000 0.270 33 E C -1.851 174.792 176.600 0.071 0.000 0.895 33 E CA -1.119 55.314 56.400 0.055 0.000 0.767 33 E CB 1.087 30.813 29.700 0.043 0.000 1.248 33 E HN 0.078 nan 8.360 nan 0.000 0.440 34 D N 1.727 122.172 120.400 0.075 0.000 2.313 34 D HA 0.306 4.940 4.640 -0.010 0.000 0.239 34 D C -0.602 175.735 176.300 0.062 0.000 1.142 34 D CA -0.097 53.964 54.000 0.101 0.000 0.847 34 D CB 1.648 42.522 40.800 0.124 0.000 1.082 34 D HN 0.156 nan 8.370 nan 0.000 0.480 35 V N 1.100 121.038 119.914 0.041 0.000 2.841 35 V HA 0.377 4.492 4.120 -0.010 0.000 0.310 35 V C -0.128 175.963 176.094 -0.004 0.000 1.090 35 V CA -1.054 61.257 62.300 0.018 0.000 0.930 35 V CB 2.618 34.447 31.823 0.011 0.000 1.014 35 V HN 0.368 nan 8.190 nan 0.000 0.425 36 E N 2.804 123.003 120.200 -0.001 0.000 2.158 36 E HA 0.626 4.970 4.350 -0.010 0.000 0.271 36 E C -1.577 175.018 176.600 -0.009 0.000 0.911 36 E CA -0.640 55.753 56.400 -0.013 0.000 0.767 36 E CB 1.566 31.264 29.700 -0.003 0.000 1.120 36 E HN 0.670 nan 8.360 nan 0.000 0.405 37 L N 3.829 125.043 121.223 -0.015 0.000 2.280 37 L HA 0.515 4.849 4.340 -0.010 0.000 0.287 37 L C 0.227 177.091 176.870 -0.010 0.000 1.023 37 L CA -0.727 54.106 54.840 -0.011 0.000 0.819 37 L CB 1.441 43.493 42.059 -0.013 0.000 1.212 37 L HN 0.590 nan 8.230 nan 0.000 0.420 38 A N 5.744 128.560 122.820 -0.006 0.000 2.366 38 A HA 0.538 4.853 4.320 -0.010 0.000 0.249 38 A C -2.323 175.257 177.584 -0.006 0.000 1.084 38 A CA -1.243 50.791 52.037 -0.005 0.000 0.794 38 A CB -0.272 18.726 19.000 -0.003 0.000 1.034 38 A HN 0.437 nan 8.150 nan 0.000 0.491 39 P HA 0.212 nan 4.420 nan 0.000 0.261 39 P C 0.950 178.247 177.300 -0.005 0.000 1.183 39 P CA 1.950 65.047 63.100 -0.006 0.000 0.761 39 P CB 0.448 32.145 31.700 -0.005 0.000 0.785 40 G N 2.241 111.037 108.800 -0.006 0.000 2.199 40 G HA2 -0.222 3.732 3.960 -0.010 0.000 0.254 40 G HA3 -0.222 3.732 3.960 -0.010 0.000 0.254 40 G C 0.296 175.193 174.900 -0.005 0.000 0.982 40 G CA -0.376 44.720 45.100 -0.006 0.000 0.632 40 G HN 0.508 nan 8.290 nan 0.000 0.529 41 R N 0.574 121.071 120.500 -0.005 0.000 2.500 41 R HA 0.662 4.996 4.340 -0.010 0.000 0.277 41 R C 0.926 177.224 176.300 -0.004 0.000 1.026 41 R CA -0.214 55.883 56.100 -0.004 0.000 1.058 41 R CB 0.965 31.263 30.300 -0.003 0.000 1.078 41 R HN 0.756 nan 8.270 nan 0.000 0.509 42 R N -0.442 120.056 120.500 -0.003 0.000 2.939 42 R HA 0.886 5.221 4.340 -0.010 0.000 0.254 42 R C -1.241 175.059 176.300 0.000 0.000 1.123 42 R CA -1.032 55.067 56.100 -0.002 0.000 1.020 42 R CB 1.776 32.075 30.300 -0.003 0.000 1.206 42 R HN 0.556 nan 8.270 nan 0.000 0.491 43 A N 0.812 123.633 122.820 0.002 0.000 2.594 43 A HA 0.451 4.766 4.320 -0.010 0.000 0.296 43 A C -1.956 175.633 177.584 0.008 0.000 1.061 43 A CA -0.791 51.250 52.037 0.006 0.000 0.689 43 A CB 1.900 20.904 19.000 0.007 0.000 1.280 43 A HN 0.554 nan 8.150 nan 0.000 0.406 44 L N 2.319 123.549 121.223 0.011 0.000 2.259 44 L HA 0.610 4.944 4.340 -0.010 0.000 0.288 44 L C -0.870 176.013 176.870 0.021 0.000 1.051 44 L CA -0.118 54.731 54.840 0.015 0.000 0.824 44 L CB 1.000 43.068 42.059 0.016 0.000 1.206 44 L HN 0.439 nan 8.230 nan 0.000 0.429 45 V N 6.063 125.991 119.914 0.023 0.000 2.370 45 V HA 0.459 4.573 4.120 -0.010 0.000 0.279 45 V C 0.553 176.670 176.094 0.038 0.000 1.029 45 V CA -0.790 61.527 62.300 0.030 0.000 0.870 45 V CB 1.183 33.023 31.823 0.027 0.000 0.984 45 V HN 0.637 nan 8.190 nan 0.000 0.451 46 R N 2.351 122.876 120.500 0.042 0.000 2.537 46 R HA 0.184 4.518 4.340 -0.010 0.000 0.280 46 R C 1.226 177.561 176.300 0.058 0.000 1.058 46 R CA 0.529 56.658 56.100 0.050 0.000 1.057 46 R CB 0.604 30.931 30.300 0.045 0.000 0.973 46 R HN 0.914 nan 8.270 nan 0.000 0.438 47 T N -1.361 113.232 114.554 0.065 0.000 3.040 47 T HA 0.160 4.504 4.350 -0.010 0.000 0.250 47 T C 1.322 176.075 174.700 0.088 0.000 1.058 47 T CA 0.270 62.418 62.100 0.080 0.000 0.988 47 T CB 0.529 69.441 68.868 0.073 0.000 0.993 47 T HN 0.814 nan 8.240 nan 0.000 0.519 48 G N 1.006 109.845 108.800 0.066 0.000 2.159 48 G HA2 -0.182 3.772 3.960 -0.010 0.000 0.256 48 G HA3 -0.182 3.772 3.960 -0.010 0.000 0.256 48 G C 0.139 175.068 174.900 0.049 0.000 0.977 48 G CA 0.437 45.569 45.100 0.053 0.000 0.652 48 G HN 1.655 nan 8.290 nan 0.000 0.531 49 V N -3.315 116.632 119.914 0.055 0.000 3.040 49 V HA 1.027 5.141 4.120 -0.010 0.000 0.312 49 V C -0.098 176.019 176.094 0.039 0.000 1.115 49 V CA -0.339 61.989 62.300 0.046 0.000 0.998 49 V CB 1.986 33.843 31.823 0.058 0.000 1.042 49 V HN 1.926 nan 8.190 nan 0.000 0.433 50 A N 2.468 125.299 122.820 0.018 0.000 2.435 50 A HA 1.021 5.335 4.320 -0.010 0.000 0.304 50 A C -0.500 177.087 177.584 0.005 0.000 1.064 50 A CA -0.158 51.876 52.037 -0.004 0.000 0.727 50 A CB 1.956 20.919 19.000 -0.062 0.000 1.284 50 A HN 2.430 nan 8.150 nan 0.000 0.415 51 V N -2.287 117.636 119.914 0.016 0.000 3.130 51 V HA 0.953 5.067 4.120 -0.010 0.000 0.310 51 V C -0.100 176.008 176.094 0.023 0.000 1.158 51 V CA -0.444 61.870 62.300 0.024 0.000 1.029 51 V CB 1.656 33.505 31.823 0.043 0.000 1.057 51 V HN 1.929 nan 8.190 nan 0.000 0.436 52 A N 2.012 124.847 122.820 0.025 0.000 2.654 52 A HA 0.712 5.026 4.320 -0.010 0.000 0.345 52 A C -0.238 177.374 177.584 0.046 0.000 1.368 52 A CA -0.517 51.540 52.037 0.033 0.000 0.895 52 A CB 0.159 19.173 19.000 0.024 0.000 1.143 52 A HN 1.208 nan 8.150 nan 0.000 0.490 53 V N 4.341 124.290 119.914 0.058 0.000 2.493 53 V HA 0.071 4.185 4.120 -0.010 0.000 0.292 53 V C -1.858 174.272 176.094 0.059 0.000 1.016 53 V CA -0.524 61.806 62.300 0.049 0.000 1.097 53 V CB 0.417 32.268 31.823 0.047 0.000 0.947 53 V HN 0.683 nan 8.190 nan 0.000 0.479 54 P HA 0.041 nan 4.420 nan 0.000 0.269 54 P C -0.300 177.067 177.300 0.112 0.000 1.215 54 P CA -0.354 62.797 63.100 0.086 0.000 0.780 54 P CB 0.331 32.071 31.700 0.066 0.000 0.898 55 F N 1.944 121.902 119.950 0.013 0.000 2.608 55 F HA 0.270 4.792 4.527 -0.008 0.000 0.380 55 F C 1.578 177.385 175.800 0.011 0.000 1.083 55 F CA 2.092 60.100 58.000 0.013 0.000 1.266 55 F CB -0.247 38.760 39.000 0.012 0.000 1.076 55 F HN 0.654 nan 8.300 nan 0.000 0.574 56 G N 4.660 113.107 108.800 -0.589 0.000 2.195 56 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.246 56 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.246 56 G C -0.077 174.716 174.900 -0.179 0.000 0.984 56 G CA 0.216 45.108 45.100 -0.348 0.000 0.633 56 G HN 0.639 nan 8.290 nan 0.000 0.525 57 M N -0.666 118.853 119.600 -0.134 0.000 2.755 57 M HA 0.797 5.271 4.480 -0.010 0.000 0.298 57 M C -0.715 175.544 176.300 -0.067 0.000 1.251 57 M CA -1.109 54.147 55.300 -0.072 0.000 0.817 57 M CB 2.795 35.378 32.600 -0.028 0.000 1.760 57 M HN 0.269 nan 8.290 nan 0.000 0.473 58 V N 0.216 120.104 119.914 -0.043 0.000 2.888 58 V HA 0.844 4.958 4.120 -0.010 0.000 0.309 58 V C -0.759 175.322 176.094 -0.022 0.000 1.114 58 V CA -0.288 61.993 62.300 -0.032 0.000 0.940 58 V CB 2.185 33.987 31.823 -0.035 0.000 1.021 58 V HN 0.910 nan 8.190 nan 0.000 0.426 59 G N 5.400 114.192 108.800 -0.012 0.000 2.377 59 G HA2 0.672 4.626 3.960 -0.010 0.000 0.299 59 G HA3 0.672 4.626 3.960 -0.010 0.000 0.299 59 G C -1.315 173.569 174.900 -0.027 0.000 1.150 59 G CA -0.537 44.551 45.100 -0.019 0.000 0.847 59 G HN 0.776 nan 8.290 nan 0.000 0.501 60 L N 1.594 122.782 121.223 -0.058 0.000 2.410 60 L HA 0.417 4.752 4.340 -0.010 0.000 0.270 60 L C -0.580 176.241 176.870 -0.082 0.000 0.983 60 L CA -1.020 53.796 54.840 -0.041 0.000 0.822 60 L CB 2.634 44.679 42.059 -0.023 0.000 1.285 60 L HN 0.212 nan 8.230 nan 0.000 0.409 61 V N 2.289 122.224 119.914 0.035 0.000 2.347 61 V HA 0.396 4.510 4.120 -0.010 0.000 0.280 61 V C -0.321 175.887 176.094 0.191 0.000 1.021 61 V CA -0.377 61.948 62.300 0.042 0.000 0.847 61 V CB 0.961 32.800 31.823 0.026 0.000 0.990 61 V HN 0.654 nan 8.190 nan 0.000 0.444 62 H N 4.958 124.014 119.070 -0.023 0.000 2.573 62 H HA 0.449 5.001 4.556 -0.008 0.000 0.351 62 H C -2.464 172.849 175.328 -0.024 0.000 1.163 62 H CA -2.338 53.697 56.048 -0.022 0.000 1.205 62 H CB 2.633 32.383 29.762 -0.020 0.000 1.605 62 H HN 0.421 nan 8.280 nan 0.000 0.525 63 P HA 0.116 nan 4.420 nan 0.000 0.274 63 P C -0.564 176.760 177.300 0.039 0.000 1.246 63 P CA -0.438 62.684 63.100 0.038 0.000 0.795 63 P CB 0.890 32.592 31.700 0.004 0.000 1.006 64 R N 0.420 120.929 120.500 0.015 0.000 2.410 64 R HA 0.218 4.552 4.340 -0.010 0.000 0.288 64 R C 1.434 177.737 176.300 0.006 0.000 1.051 64 R CA -0.122 55.983 56.100 0.009 0.000 1.021 64 R CB 0.677 30.974 30.300 -0.004 0.000 1.032 64 R HN 0.562 nan 8.270 nan 0.000 0.481 65 S N 1.709 117.414 115.700 0.009 0.000 2.395 65 S HA -0.069 4.395 4.470 -0.010 0.000 0.225 65 S C 1.933 176.534 174.600 0.002 0.000 1.027 65 S CA 0.789 58.992 58.200 0.004 0.000 0.965 65 S CB -0.180 63.025 63.200 0.007 0.000 0.812 65 S HN 0.757 nan 8.310 nan 0.000 0.482 66 G N 2.348 111.150 108.800 0.004 0.000 2.459 66 G HA2 -0.080 3.874 3.960 -0.010 0.000 0.217 66 G HA3 -0.080 3.874 3.960 -0.010 0.000 0.217 66 G C 1.484 176.384 174.900 0.000 0.000 1.183 66 G CA 1.039 46.142 45.100 0.004 0.000 0.776 66 G HN 0.500 nan 8.290 nan 0.000 0.552 67 L N 0.762 121.984 121.223 -0.001 0.000 2.131 67 L HA -0.046 4.288 4.340 -0.010 0.000 0.210 67 L C 3.409 180.275 176.870 -0.007 0.000 1.092 67 L CA 0.774 55.611 54.840 -0.005 0.000 0.759 67 L CB -0.417 41.637 42.059 -0.008 0.000 0.903 67 L HN 0.329 nan 8.230 nan 0.000 0.435 68 A N -0.186 122.630 122.820 -0.007 0.000 1.865 68 A HA -0.225 4.089 4.320 -0.010 0.000 0.217 68 A C 2.390 179.969 177.584 -0.009 0.000 1.191 68 A CA 2.559 54.590 52.037 -0.009 0.000 0.623 68 A CB -0.949 18.045 19.000 -0.010 0.000 0.826 68 A HN 0.346 nan 8.150 nan 0.000 0.444 69 T N -0.884 113.666 114.554 -0.007 0.000 2.770 69 T HA -0.075 4.270 4.350 -0.010 0.000 0.263 69 T C 2.127 176.823 174.700 -0.006 0.000 1.039 69 T CA 1.391 63.487 62.100 -0.006 0.000 1.142 69 T CB -0.191 68.674 68.868 -0.005 0.000 0.868 69 T HN 0.446 nan 8.240 nan 0.000 0.435 70 R N 0.483 120.980 120.500 -0.005 0.000 2.092 70 R HA -0.026 4.308 4.340 -0.010 0.000 0.231 70 R C 2.161 178.458 176.300 -0.006 0.000 1.119 70 R CA 1.480 57.577 56.100 -0.004 0.000 0.970 70 R CB -0.033 30.265 30.300 -0.002 0.000 0.864 70 R HN 0.442 nan 8.270 nan 0.000 0.440 71 V N -5.497 114.412 119.914 -0.009 0.000 3.382 71 V HA 0.452 4.566 4.120 -0.010 0.000 0.296 71 V C 0.667 176.754 176.094 -0.012 0.000 1.529 71 V CA 0.324 62.617 62.300 -0.011 0.000 1.048 71 V CB 0.777 32.591 31.823 -0.015 0.000 0.878 71 V HN 0.313 nan 8.190 nan 0.000 0.442 72 G N 1.383 110.176 108.800 -0.011 0.000 2.176 72 G HA2 -0.237 3.718 3.960 -0.010 0.000 0.252 72 G HA3 -0.237 3.718 3.960 -0.010 0.000 0.252 72 G C -0.311 174.581 174.900 -0.012 0.000 1.024 72 G CA 0.448 45.542 45.100 -0.011 0.000 0.755 72 G HN 0.910 nan 8.290 nan 0.000 0.507 73 L N 1.129 122.345 121.223 -0.013 0.000 2.367 73 L HA 0.791 5.126 4.340 -0.010 0.000 0.275 73 L C 0.419 177.282 176.870 -0.012 0.000 1.129 73 L CA 0.716 55.548 54.840 -0.013 0.000 0.839 73 L CB 1.482 43.532 42.059 -0.014 0.000 1.133 73 L HN 0.310 nan 8.230 nan 0.000 0.453 74 S N 4.337 120.030 115.700 -0.012 0.000 2.806 74 S HA 0.747 5.211 4.470 -0.010 0.000 0.306 74 S C -0.982 173.613 174.600 -0.010 0.000 1.167 74 S CA -0.721 57.472 58.200 -0.012 0.000 0.847 74 S CB 0.968 64.159 63.200 -0.016 0.000 1.216 74 S HN 0.489 nan 8.310 nan 0.000 0.532 75 I N 2.138 122.701 120.570 -0.011 0.000 2.466 75 I HA 0.329 4.493 4.170 -0.010 0.000 0.289 75 I C 0.722 176.831 176.117 -0.013 0.000 1.026 75 I CA -0.630 60.665 61.300 -0.008 0.000 1.078 75 I CB 2.123 40.122 38.000 -0.001 0.000 1.249 75 I HN 0.442 nan 8.210 nan 0.000 0.429 76 V N 4.192 124.100 119.914 -0.011 0.000 2.427 76 V HA -0.194 3.921 4.120 -0.010 0.000 0.248 76 V C 1.737 177.822 176.094 -0.016 0.000 1.051 76 V CA 1.805 64.097 62.300 -0.013 0.000 1.048 76 V CB -0.651 31.165 31.823 -0.011 0.000 0.666 76 V HN 0.948 nan 8.190 nan 0.000 0.456 77 N N -0.531 118.160 118.700 -0.016 0.000 2.251 77 N HA 0.035 4.769 4.740 -0.010 0.000 0.217 77 N C 0.544 176.044 175.510 -0.017 0.000 1.124 77 N CA 0.127 53.166 53.050 -0.018 0.000 0.843 77 N CB 0.156 38.630 38.487 -0.022 0.000 1.024 77 N HN 0.280 nan 8.380 nan 0.000 0.501 78 S N 2.692 118.381 115.700 -0.018 0.000 2.563 78 S HA 0.088 4.552 4.470 -0.010 0.000 0.294 78 S C -2.093 172.484 174.600 -0.039 0.000 1.279 78 S CA -0.744 57.442 58.200 -0.023 0.000 1.069 78 S CB 0.023 63.198 63.200 -0.041 0.000 0.828 78 S HN 0.315 nan 8.310 nan 0.000 0.497 79 P HA 0.277 nan 4.420 nan 0.000 0.287 79 P C 0.003 177.327 177.300 0.041 0.000 1.281 79 P CA -0.413 62.704 63.100 0.028 0.000 0.781 79 P CB 0.566 32.295 31.700 0.049 0.000 0.903 80 G N 2.586 111.413 108.800 0.045 0.000 2.340 80 G HA2 0.254 4.208 3.960 -0.010 0.000 0.245 80 G HA3 0.254 4.208 3.960 -0.010 0.000 0.245 80 G C -0.240 174.658 174.900 -0.003 0.000 1.294 80 G CA -0.052 45.051 45.100 0.006 0.000 0.896 80 G HN 0.453 nan 8.290 nan 0.000 0.522 81 T N 3.764 118.296 114.554 -0.035 0.000 2.743 81 T HA 0.376 4.720 4.350 -0.010 0.000 0.292 81 T C 0.226 174.879 174.700 -0.079 0.000 0.972 81 T CA -0.303 61.773 62.100 -0.041 0.000 0.967 81 T CB 0.948 69.793 68.868 -0.039 0.000 0.926 81 T HN 0.273 nan 8.240 nan 0.000 0.459 82 I N 3.825 124.363 120.570 -0.054 0.000 2.359 82 I HA 0.276 4.441 4.170 -0.010 0.000 0.284 82 I C 0.210 176.326 176.117 -0.001 0.000 1.018 82 I CA -0.752 60.520 61.300 -0.045 0.000 1.173 82 I CB 0.924 38.934 38.000 0.017 0.000 1.326 82 I HN 0.518 nan 8.210 nan 0.000 0.462 83 D N 4.330 124.729 120.400 -0.001 0.000 2.362 83 D HA 0.191 4.825 4.640 -0.010 0.000 0.242 83 D C 1.177 177.527 176.300 0.083 0.000 1.132 83 D CA -0.067 53.951 54.000 0.030 0.000 0.907 83 D CB 1.954 42.775 40.800 0.035 0.000 1.195 83 D HN 0.587 nan 8.370 nan 0.000 0.429 84 A N 1.931 124.785 122.820 0.057 0.000 1.978 84 A HA -0.114 4.200 4.320 -0.010 0.000 0.220 84 A C 1.877 179.535 177.584 0.123 0.000 1.170 84 A CA 1.935 54.022 52.037 0.084 0.000 0.636 84 A CB -0.529 18.520 19.000 0.082 0.000 0.810 84 A HN 0.632 nan 8.150 nan 0.000 0.448 85 G N -2.923 105.957 108.800 0.134 0.000 3.042 85 G HA2 0.214 4.168 3.960 -0.010 0.000 0.212 85 G HA3 0.214 4.168 3.960 -0.010 0.000 0.212 85 G C 0.278 175.265 174.900 0.145 0.000 1.166 85 G CA -0.100 45.078 45.100 0.129 0.000 0.767 85 G HN 0.434 nan 8.290 nan 0.000 0.546 86 Y N 1.783 122.100 120.300 0.029 0.000 2.465 86 Y HA 0.347 4.892 4.550 -0.009 0.000 0.331 86 Y C 1.102 177.014 175.900 0.020 0.000 1.102 86 Y CA -0.528 57.584 58.100 0.021 0.000 1.358 86 Y CB 0.734 39.204 38.460 0.016 0.000 1.213 86 Y HN -0.073 nan 8.280 nan 0.000 0.525 87 R N 3.982 124.181 120.500 -0.501 0.000 2.535 87 R HA 0.230 4.564 4.340 -0.010 0.000 0.323 87 R C 0.558 176.506 176.300 -0.588 0.000 0.979 87 R CA 0.319 56.175 56.100 -0.407 0.000 1.120 87 R CB 0.583 30.769 30.300 -0.190 0.000 1.306 87 R HN 0.846 nan 8.270 nan 0.000 0.540 88 G N 0.790 108.844 108.800 -1.243 0.000 2.621 88 G HA2 0.070 4.024 3.960 -0.010 0.000 0.271 88 G HA3 0.070 4.024 3.960 -0.010 0.000 0.271 88 G C -0.530 174.115 174.900 -0.426 0.000 1.236 88 G CA -0.400 44.225 45.100 -0.793 0.000 0.958 88 G HN 0.102 nan 8.290 nan 0.000 0.512 89 E N -0.766 119.392 120.200 -0.071 0.000 2.376 89 E HA 0.081 4.426 4.350 -0.010 0.000 0.266 89 E C 0.172 176.910 176.600 0.229 0.000 1.009 89 E CA -0.218 56.223 56.400 0.067 0.000 0.902 89 E CB 0.334 30.072 29.700 0.063 0.000 0.972 89 E HN 0.223 nan 8.360 nan 0.000 0.439 90 I N 5.272 125.958 120.570 0.193 0.000 2.517 90 I HA 0.014 4.178 4.170 -0.010 0.000 0.285 90 I C 0.197 176.378 176.117 0.107 0.000 1.106 90 I CA 0.536 61.939 61.300 0.173 0.000 1.402 90 I CB 0.327 38.398 38.000 0.119 0.000 1.399 90 I HN 0.361 nan 8.210 nan 0.000 0.535 91 K N 5.472 125.923 120.400 0.086 0.000 2.270 91 K HA 0.654 4.968 4.320 -0.010 0.000 0.255 91 K C -1.210 175.406 176.600 0.028 0.000 0.936 91 K CA -0.762 55.557 56.287 0.054 0.000 0.809 91 K CB 2.809 35.343 32.500 0.056 0.000 1.131 91 K HN 0.243 nan 8.250 nan 0.000 0.427 92 V N 1.913 121.842 119.914 0.024 0.000 2.417 92 V HA 0.375 4.490 4.120 -0.010 0.000 0.291 92 V C -0.247 175.853 176.094 0.010 0.000 1.024 92 V CA -0.900 61.408 62.300 0.014 0.000 0.861 92 V CB 1.476 33.307 31.823 0.014 0.000 0.985 92 V HN 0.913 nan 8.190 nan 0.000 0.436 93 A N 6.881 129.703 122.820 0.003 0.000 2.922 93 A HA 0.574 4.889 4.320 -0.010 0.000 0.298 93 A C -0.043 177.541 177.584 -0.001 0.000 1.588 93 A CA -0.235 51.802 52.037 0.000 0.000 1.288 93 A CB -0.569 18.428 19.000 -0.005 0.000 1.130 93 A HN 0.802 nan 8.150 nan 0.000 0.557 94 L N 1.562 122.786 121.223 0.001 0.000 2.436 94 L HA 0.512 4.846 4.340 -0.010 0.000 0.265 94 L C 0.131 176.998 176.870 -0.004 0.000 1.168 94 L CA -0.031 54.808 54.840 -0.002 0.000 0.815 94 L CB 1.016 43.074 42.059 -0.002 0.000 1.109 94 L HN 0.660 nan 8.230 nan 0.000 0.462 95 I N 2.037 122.603 120.570 -0.007 0.000 2.644 95 I HA 0.253 4.417 4.170 -0.010 0.000 0.291 95 I C -1.056 175.055 176.117 -0.010 0.000 1.180 95 I CA -0.552 60.743 61.300 -0.008 0.000 1.040 95 I CB 1.999 39.994 38.000 -0.008 0.000 1.255 95 I HN 0.536 nan 8.210 nan 0.000 0.422 96 N N 7.710 126.404 118.700 -0.010 0.000 2.469 96 N HA 0.290 5.025 4.740 -0.010 0.000 0.239 96 N C -0.014 175.490 175.510 -0.010 0.000 1.053 96 N CA -0.174 52.870 53.050 -0.011 0.000 0.937 96 N CB 0.695 39.175 38.487 -0.012 0.000 1.163 96 N HN 0.729 nan 8.380 nan 0.000 0.509 97 L N 0.951 122.168 121.223 -0.011 0.000 2.612 97 L HA 0.167 4.501 4.340 -0.010 0.000 0.230 97 L C 0.890 177.755 176.870 -0.009 0.000 1.140 97 L CA 0.058 54.892 54.840 -0.010 0.000 0.896 97 L CB -0.269 41.783 42.059 -0.011 0.000 1.065 97 L HN 0.516 nan 8.230 nan 0.000 0.447 98 D N 1.128 121.523 120.400 -0.009 0.000 2.382 98 D HA 0.057 4.691 4.640 -0.010 0.000 0.245 98 D C -1.609 174.686 176.300 -0.007 0.000 1.120 98 D CA -1.430 52.565 54.000 -0.008 0.000 0.890 98 D CB 2.193 42.988 40.800 -0.009 0.000 1.201 98 D HN -0.085 nan 8.370 nan 0.000 0.433 99 P HA 0.007 nan 4.420 nan 0.000 0.221 99 P C 0.142 177.440 177.300 -0.005 0.000 1.150 99 P CA 0.916 64.013 63.100 -0.005 0.000 0.800 99 P CB 0.430 32.127 31.700 -0.005 0.000 0.787 100 A N -2.171 120.646 122.820 -0.005 0.000 2.150 100 A HA 0.614 4.929 4.320 -0.010 0.000 0.191 100 A C 0.923 178.505 177.584 -0.004 0.000 1.591 100 A CA 0.428 52.462 52.037 -0.004 0.000 1.142 100 A CB -0.116 18.882 19.000 -0.003 0.000 1.326 100 A HN 0.151 nan 8.150 nan 0.000 0.470 101 A N 1.578 124.394 122.820 -0.006 0.000 2.304 101 A HA 0.713 5.028 4.320 -0.010 0.000 0.323 101 A C -2.883 174.695 177.584 -0.009 0.000 1.195 101 A CA -1.792 50.241 52.037 -0.007 0.000 0.826 101 A CB 0.361 19.357 19.000 -0.007 0.000 1.184 101 A HN 0.122 nan 8.150 nan 0.000 0.496 102 P HA 0.268 nan 4.420 nan 0.000 0.270 102 P C -0.736 176.551 177.300 -0.021 0.000 1.223 102 P CA 0.256 63.348 63.100 -0.013 0.000 0.785 102 P CB 0.479 32.172 31.700 -0.011 0.000 0.923 103 I N 0.884 121.438 120.570 -0.027 0.000 2.389 103 I HA 0.220 4.384 4.170 -0.010 0.000 0.288 103 I C -0.269 175.811 176.117 -0.061 0.000 0.999 103 I CA -1.058 60.217 61.300 -0.041 0.000 1.129 103 I CB 1.832 39.810 38.000 -0.036 0.000 1.288 103 I HN -0.059 nan 8.210 nan 0.000 0.444 104 V N 7.313 127.169 119.914 -0.098 0.000 2.383 104 V HA 0.297 4.412 4.120 -0.010 0.000 0.275 104 V C 0.083 176.021 176.094 -0.260 0.000 1.036 104 V CA -0.587 61.611 62.300 -0.169 0.000 0.889 104 V CB 1.538 33.236 31.823 -0.208 0.000 0.985 104 V HN 0.385 nan 8.190 nan 0.000 0.459 105 V N 5.340 125.128 119.914 -0.211 0.000 2.384 105 V HA 0.418 4.532 4.120 -0.010 0.000 0.287 105 V C -0.242 175.769 176.094 -0.138 0.000 1.020 105 V CA -0.605 61.600 62.300 -0.159 0.000 0.850 105 V CB 1.170 32.964 31.823 -0.048 0.000 0.987 105 V HN 0.914 nan 8.190 nan 0.000 0.436 106 H N 2.947 122.035 119.070 0.029 0.000 2.502 106 H HA 0.482 5.033 4.556 -0.009 0.000 0.338 106 H C 0.399 175.751 175.328 0.040 0.000 1.155 106 H CA -0.917 55.149 56.048 0.030 0.000 1.237 106 H CB 1.195 30.973 29.762 0.026 0.000 1.534 106 H HN 0.550 nan 8.280 nan 0.000 0.523 107 R N 1.318 121.925 120.500 0.179 0.000 2.502 107 R HA 0.069 4.403 4.340 -0.010 0.000 0.292 107 R C 0.582 176.942 176.300 0.099 0.000 0.998 107 R CA 1.253 57.416 56.100 0.105 0.000 1.056 107 R CB -0.291 30.044 30.300 0.058 0.000 0.939 107 R HN 1.070 nan 8.270 nan 0.000 0.411 108 G N 3.071 111.937 108.800 0.109 0.000 2.232 108 G HA2 -0.227 3.727 3.960 -0.010 0.000 0.226 108 G HA3 -0.227 3.727 3.960 -0.010 0.000 0.226 108 G C -0.343 174.701 174.900 0.240 0.000 0.996 108 G CA 0.111 45.269 45.100 0.097 0.000 0.626 108 G HN 0.665 nan 8.290 nan 0.000 0.509 109 D N 0.943 121.469 120.400 0.211 0.000 2.382 109 D HA 0.461 5.095 4.640 -0.010 0.000 0.240 109 D C 1.010 177.420 176.300 0.182 0.000 1.146 109 D CA 0.061 54.169 54.000 0.180 0.000 0.897 109 D CB 0.422 41.286 40.800 0.106 0.000 1.197 109 D HN 0.404 nan 8.370 nan 0.000 0.432 110 R N 1.360 121.905 120.500 0.074 0.000 2.234 110 R HA 0.324 4.659 4.340 -0.010 0.000 0.324 110 R C 0.864 177.131 176.300 -0.055 0.000 1.054 110 R CA -0.139 55.901 56.100 -0.101 0.000 0.912 110 R CB 0.635 30.850 30.300 -0.142 0.000 1.030 110 R HN 0.504 nan 8.270 nan 0.000 0.455 111 I N -1.620 118.911 120.570 -0.066 0.000 4.456 111 I HA 0.510 4.674 4.170 -0.010 0.000 0.329 111 I C 0.368 176.467 176.117 -0.031 0.000 1.313 111 I CA -0.263 61.020 61.300 -0.028 0.000 1.205 111 I CB 0.855 38.854 38.000 -0.002 0.000 1.179 111 I HN 0.464 nan 8.210 nan 0.000 0.419 112 A N 1.503 124.291 122.820 -0.053 0.000 2.536 112 A HA 0.727 5.041 4.320 -0.010 0.000 0.293 112 A C -1.664 175.885 177.584 -0.059 0.000 1.119 112 A CA -0.637 51.382 52.037 -0.031 0.000 0.654 112 A CB 1.066 20.058 19.000 -0.012 0.000 1.291 112 A HN 0.330 nan 8.150 nan 0.000 0.439 113 Q N -0.218 119.561 119.800 -0.035 0.000 2.413 113 Q HA 0.792 5.127 4.340 -0.010 0.000 0.276 113 Q C -1.855 174.090 176.000 -0.091 0.000 1.099 113 Q CA -0.867 54.894 55.803 -0.069 0.000 0.814 113 Q CB 2.112 30.816 28.738 -0.056 0.000 1.379 113 Q HN 0.806 nan 8.270 nan 0.000 0.436 114 L N 2.384 123.545 121.223 -0.104 0.000 2.319 114 L HA 0.473 4.807 4.340 -0.010 0.000 0.281 114 L C -1.871 174.917 176.870 -0.136 0.000 1.005 114 L CA -0.527 54.247 54.840 -0.110 0.000 0.828 114 L CB 1.405 43.429 42.059 -0.059 0.000 1.227 114 L HN 0.678 nan 8.230 nan 0.000 0.415 115 L N 5.441 126.543 121.223 -0.203 0.000 2.331 115 L HA 0.691 5.025 4.340 -0.010 0.000 0.275 115 L C -0.537 176.263 176.870 -0.116 0.000 1.022 115 L CA -0.495 54.234 54.840 -0.185 0.000 0.812 115 L CB 2.045 43.927 42.059 -0.296 0.000 1.257 115 L HN 0.280 nan 8.230 nan 0.000 0.435 116 V N 2.228 122.098 119.914 -0.074 0.000 2.487 116 V HA 0.572 4.686 4.120 -0.010 0.000 0.298 116 V C -0.388 175.684 176.094 -0.037 0.000 1.028 116 V CA -0.629 61.644 62.300 -0.045 0.000 0.860 116 V CB 1.568 33.375 31.823 -0.026 0.000 0.991 116 V HN 0.758 nan 8.190 nan 0.000 0.427 117 Q N 2.836 122.617 119.800 -0.032 0.000 2.423 117 Q HA 0.580 4.915 4.340 -0.010 0.000 0.278 117 Q C -0.705 175.279 176.000 -0.027 0.000 1.097 117 Q CA -1.041 54.748 55.803 -0.024 0.000 0.809 117 Q CB 3.066 31.794 28.738 -0.017 0.000 1.391 117 Q HN 0.621 nan 8.270 nan 0.000 0.428 118 R N 0.272 120.757 120.500 -0.025 0.000 2.734 118 R HA 0.300 4.634 4.340 -0.010 0.000 0.266 118 R C -0.565 175.710 176.300 -0.042 0.000 1.044 118 R CA -0.055 56.024 56.100 -0.035 0.000 1.128 118 R CB 0.551 30.835 30.300 -0.026 0.000 1.010 118 R HN 0.271 nan 8.270 nan 0.000 0.461 119 V N 1.840 121.715 119.914 -0.064 0.000 2.876 119 V HA 0.177 4.291 4.120 -0.010 0.000 0.312 119 V C -0.894 175.153 176.094 -0.077 0.000 1.085 119 V CA -0.772 61.487 62.300 -0.067 0.000 0.945 119 V CB 2.217 33.994 31.823 -0.077 0.000 1.017 119 V HN 0.657 nan 8.190 nan 0.000 0.428 120 E N 5.661 125.827 120.200 -0.057 0.000 2.105 120 E HA 0.279 4.623 4.350 -0.010 0.000 0.285 120 E C -0.498 176.067 176.600 -0.059 0.000 1.055 120 E CA -0.155 56.214 56.400 -0.051 0.000 0.843 120 E CB 1.279 30.961 29.700 -0.030 0.000 1.067 120 E HN 0.546 nan 8.360 nan 0.000 0.398 121 L N 4.352 125.526 121.223 -0.081 0.000 2.391 121 L HA 0.059 4.393 4.340 -0.010 0.000 0.249 121 L C 0.621 177.474 176.870 -0.028 0.000 1.308 121 L CA -0.563 54.231 54.840 -0.077 0.000 1.209 121 L CB -0.549 41.427 42.059 -0.138 0.000 1.401 121 L HN 0.230 nan 8.230 nan 0.000 0.416 122 V N -0.901 119.002 119.914 -0.019 0.000 2.763 122 V HA 0.068 4.182 4.120 -0.010 0.000 0.306 122 V C 0.419 176.518 176.094 0.009 0.000 1.059 122 V CA -0.461 61.838 62.300 -0.002 0.000 1.138 122 V CB 1.013 32.835 31.823 -0.000 0.000 0.940 122 V HN 0.686 nan 8.190 nan 0.000 0.489 123 E N 3.644 123.854 120.200 0.017 0.000 2.130 123 E HA 0.375 4.719 4.350 -0.010 0.000 0.284 123 E C -1.092 175.521 176.600 0.023 0.000 1.018 123 E CA -0.905 55.509 56.400 0.022 0.000 0.817 123 E CB 1.212 30.927 29.700 0.025 0.000 1.078 123 E HN 0.739 nan 8.360 nan 0.000 0.396 124 L N 4.798 126.034 121.223 0.023 0.000 2.360 124 L HA 0.180 4.515 4.340 -0.010 0.000 0.276 124 L C -0.531 176.354 176.870 0.026 0.000 1.121 124 L CA -0.004 54.852 54.840 0.026 0.000 0.845 124 L CB 1.377 43.450 42.059 0.024 0.000 1.143 124 L HN 0.355 nan 8.230 nan 0.000 0.452 125 V N 3.368 123.301 119.914 0.032 0.000 2.443 125 V HA 0.282 4.397 4.120 -0.010 0.000 0.293 125 V C 0.073 176.181 176.094 0.023 0.000 1.021 125 V CA -0.939 61.376 62.300 0.026 0.000 0.848 125 V CB 1.627 33.467 31.823 0.027 0.000 0.998 125 V HN 0.709 nan 8.190 nan 0.000 0.424 126 E N 3.394 123.599 120.200 0.008 0.000 2.344 126 E HA 0.431 4.775 4.350 -0.010 0.000 0.270 126 E C -0.517 176.068 176.600 -0.025 0.000 1.021 126 E CA -0.230 56.164 56.400 -0.010 0.000 0.887 126 E CB 1.293 30.983 29.700 -0.017 0.000 0.997 126 E HN 0.652 nan 8.360 nan 0.000 0.429 127 V N 1.183 121.060 119.914 -0.061 0.000 3.046 127 V HA 0.360 4.474 4.120 -0.010 0.000 0.316 127 V C 0.888 176.894 176.094 -0.147 0.000 1.104 127 V CA 0.008 62.255 62.300 -0.088 0.000 1.006 127 V CB 1.515 33.292 31.823 -0.076 0.000 1.058 127 V HN 0.778 nan 8.190 nan 0.000 0.440 128 S N 1.020 116.644 115.700 -0.125 0.000 2.395 128 S HA 0.150 4.614 4.470 -0.010 0.000 0.225 128 S C 0.857 175.343 174.600 -0.189 0.000 1.027 128 S CA 0.696 58.822 58.200 -0.123 0.000 0.965 128 S CB -0.480 62.674 63.200 -0.077 0.000 0.812 128 S HN 2.013 nan 8.310 nan 0.000 0.482 129 S N -0.866 114.695 115.700 -0.231 0.000 2.611 129 S HA 0.668 5.133 4.470 -0.010 0.000 0.268 129 S C -1.137 173.281 174.600 -0.303 0.000 1.156 129 S CA -1.222 56.791 58.200 -0.312 0.000 0.817 129 S CB 0.144 63.264 63.200 -0.134 0.000 1.122 129 S HN 0.234 nan 8.310 nan 0.000 0.466 130 F N 1.296 121.246 119.950 -0.001 0.000 2.379 130 F HA 0.425 4.947 4.527 -0.008 0.000 0.332 130 F C 0.888 176.688 175.800 -0.001 0.000 1.096 130 F CA -0.588 57.411 58.000 -0.001 0.000 1.105 130 F CB 0.678 39.678 39.000 -0.001 0.000 1.189 130 F HN 0.651 nan 8.300 nan 0.000 0.515 131 D N 2.819 123.350 120.400 0.217 0.000 2.371 131 D HA 0.036 4.671 4.640 -0.010 0.000 0.256 131 D C -0.229 176.128 176.300 0.095 0.000 1.193 131 D CA -0.051 54.016 54.000 0.112 0.000 0.881 131 D CB 0.440 41.289 40.800 0.083 0.000 1.143 131 D HN 0.578 nan 8.370 nan 0.000 0.473 132 E N 0.000 120.241 120.200 0.068 0.000 2.725 132 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 132 E CA 0.000 56.430 56.400 0.050 0.000 0.976 132 E CB 0.000 29.728 29.700 0.046 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440