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 3dfg_1_A DATA FIRST_RESID 17 DATA SEQUENCE QTPVQRALGL LVHREHSKKE LNRKLQARGI EPEAAQAAVE RLAGEGWQDD DATA SEQUENCE VRFAASVVRN RASSGYGPLH IRAELGTHGL DSDAVSAAMA TFEGDWTENA DATA SEQUENCE LDLIRRRFGE DGPVDLAQRR KAADLLARRG FDGNSIRLAT RF 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 17 Q HA 0.000 nan 4.340 nan 0.000 0.214 17 Q C 0.000 175.976 176.000 -0.040 0.000 1.003 17 Q CA 0.000 55.780 55.803 -0.039 0.000 1.022 17 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 18 T N -2.525 112.003 114.554 -0.044 0.000 2.828 18 T HA 0.250 4.601 4.350 0.001 0.000 0.290 18 T C -2.014 172.654 174.700 -0.053 0.000 1.019 18 T CA -1.189 60.885 62.100 -0.043 0.000 1.031 18 T CB 0.557 69.400 68.868 -0.042 0.000 1.001 18 T HN 0.223 nan 8.240 nan 0.000 0.531 19 P HA -0.077 nan 4.420 nan 0.000 0.215 19 P C 1.740 178.996 177.300 -0.073 0.000 1.153 19 P CA 0.500 63.567 63.100 -0.055 0.000 0.853 19 P CB -0.161 31.513 31.700 -0.044 0.000 0.788 20 V N -0.341 119.529 119.914 -0.073 0.000 2.343 20 V HA -0.279 3.842 4.120 0.001 0.000 0.247 20 V C 2.464 178.477 176.094 -0.134 0.000 1.051 20 V CA 1.835 64.077 62.300 -0.096 0.000 1.036 20 V CB -1.277 30.498 31.823 -0.079 0.000 0.654 20 V HN 0.185 nan 8.190 nan 0.000 0.451 21 Q N -0.441 119.291 119.800 -0.113 0.000 2.084 21 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 21 Q C 2.511 178.431 176.000 -0.133 0.000 0.978 21 Q CA 1.492 57.219 55.803 -0.127 0.000 0.844 21 Q CB -0.209 28.475 28.738 -0.091 0.000 0.898 21 Q HN 0.595 nan 8.270 nan 0.000 0.426 22 R N 0.283 120.717 120.500 -0.109 0.000 2.073 22 R HA -0.093 4.247 4.340 0.001 0.000 0.234 22 R C 2.328 178.544 176.300 -0.139 0.000 1.134 22 R CA 1.229 57.266 56.100 -0.105 0.000 0.952 22 R CB -0.413 29.838 30.300 -0.082 0.000 0.850 22 R HN 0.195 nan 8.270 nan 0.000 0.433 23 A N 1.319 124.051 122.820 -0.148 0.000 1.933 23 A HA -0.152 4.169 4.320 0.001 0.000 0.218 23 A C 2.094 179.541 177.584 -0.228 0.000 1.175 23 A CA 1.041 52.970 52.037 -0.179 0.000 0.628 23 A CB -0.449 18.465 19.000 -0.142 0.000 0.814 23 A HN 0.231 nan 8.150 nan 0.000 0.444 24 L N 0.259 121.320 121.223 -0.271 0.000 2.046 24 L HA -0.028 4.313 4.340 0.001 0.000 0.208 24 L C 2.365 179.049 176.870 -0.309 0.000 1.077 24 L CA 2.348 56.941 54.840 -0.413 0.000 0.747 24 L CB -1.162 40.573 42.059 -0.539 0.000 0.896 24 L HN 0.292 nan 8.230 nan 0.000 0.432 25 G N -0.523 108.149 108.800 -0.214 0.000 2.450 25 G HA2 -0.234 3.726 3.960 0.001 0.000 0.220 25 G HA3 -0.234 3.726 3.960 0.001 0.000 0.220 25 G C 1.605 176.453 174.900 -0.086 0.000 1.130 25 G CA 1.118 46.139 45.100 -0.132 0.000 0.760 25 G HN 0.451 nan 8.290 nan 0.000 0.557 26 L N -0.279 120.853 121.223 -0.152 0.000 2.056 26 L HA 0.058 4.398 4.340 0.001 0.000 0.207 26 L C 2.837 179.646 176.870 -0.102 0.000 1.078 26 L CA 0.507 55.225 54.840 -0.202 0.000 0.749 26 L CB -0.355 41.376 42.059 -0.548 0.000 0.901 26 L HN 0.169 nan 8.230 nan 0.000 0.433 27 L N -1.009 120.143 121.223 -0.118 0.000 2.201 27 L HA -0.165 4.176 4.340 0.001 0.000 0.212 27 L C 2.436 179.405 176.870 0.164 0.000 1.105 27 L CA 0.484 55.372 54.840 0.080 0.000 0.775 27 L CB -0.429 41.678 42.059 0.081 0.000 0.913 27 L HN 0.071 nan 8.230 nan 0.000 0.440 28 V N -0.604 119.366 119.914 0.094 0.000 2.515 28 V HA -0.296 3.824 4.120 0.001 0.000 0.250 28 V C 2.430 178.641 176.094 0.196 0.000 1.058 28 V CA 1.938 64.326 62.300 0.148 0.000 1.064 28 V CB -0.632 31.231 31.823 0.067 0.000 0.675 28 V HN 0.533 nan 8.190 nan 0.000 0.461 29 H N 1.615 120.750 119.070 0.109 0.000 2.307 29 H HA 0.051 4.607 4.556 0.001 0.000 0.303 29 H C 1.211 176.630 175.328 0.152 0.000 1.073 29 H CA 1.752 57.875 56.048 0.125 0.000 1.338 29 H CB 0.183 30.028 29.762 0.139 0.000 1.389 29 H HN 0.594 nan 8.280 nan 0.000 0.503 30 R N -1.234 119.277 120.500 0.018 0.000 2.728 30 R HA 0.250 4.590 4.340 0.001 0.000 0.274 30 R C -1.071 175.346 176.300 0.196 0.000 1.030 30 R CA -0.971 55.093 56.100 -0.060 0.000 0.876 30 R CB 1.016 31.107 30.300 -0.348 0.000 1.259 30 R HN -0.074 nan 8.270 nan 0.000 0.468 31 E N 1.554 121.843 120.200 0.147 0.000 2.384 31 E HA 0.130 4.480 4.350 0.001 0.000 0.266 31 E C -0.710 176.090 176.600 0.333 0.000 1.012 31 E CA 0.292 56.852 56.400 0.267 0.000 0.901 31 E CB 0.517 30.359 29.700 0.238 0.000 0.967 31 E HN 0.417 nan 8.360 nan 0.000 0.435 32 H N -0.722 118.420 119.070 0.121 0.000 2.747 32 H HA 0.226 4.783 4.556 0.001 0.000 0.371 32 H C -0.038 174.985 175.328 -0.509 0.000 1.161 32 H CA -0.572 55.397 56.048 -0.132 0.000 1.167 32 H CB 1.448 31.171 29.762 -0.065 0.000 1.732 32 H HN 0.453 nan 8.280 nan 0.000 0.544 33 S N 0.871 115.972 115.700 -0.997 0.000 2.645 33 S HA 0.186 4.656 4.470 0.001 0.000 0.266 33 S C 0.986 175.437 174.600 -0.247 0.000 1.258 33 S CA -0.711 57.013 58.200 -0.793 0.000 0.990 33 S CB 1.306 63.965 63.200 -0.901 0.000 0.967 33 S HN 0.693 nan 8.310 nan 0.000 0.556 34 K N 0.766 121.086 120.400 -0.134 0.000 2.057 34 K HA -0.118 4.202 4.320 0.001 0.000 0.207 34 K C 2.174 178.744 176.600 -0.051 0.000 1.049 34 K CA 1.491 57.742 56.287 -0.059 0.000 0.931 34 K CB -0.270 32.214 32.500 -0.028 0.000 0.714 34 K HN 0.678 nan 8.250 nan 0.000 0.440 35 K N 1.552 121.922 120.400 -0.050 0.000 2.057 35 K HA -0.222 4.099 4.320 0.001 0.000 0.207 35 K C 2.124 178.694 176.600 -0.049 0.000 1.049 35 K CA 1.589 57.848 56.287 -0.046 0.000 0.931 35 K CB 0.066 32.535 32.500 -0.052 0.000 0.714 35 K HN 0.148 nan 8.250 nan 0.000 0.440 36 E N 0.556 120.736 120.200 -0.032 0.000 2.077 36 E HA -0.187 4.163 4.350 0.001 0.000 0.193 36 E C 2.066 178.684 176.600 0.030 0.000 0.989 36 E CA 1.011 57.418 56.400 0.011 0.000 0.800 36 E CB -0.029 29.717 29.700 0.077 0.000 0.746 36 E HN 0.318 nan 8.360 nan 0.000 0.452 37 L N 1.182 122.409 121.223 0.007 0.000 2.046 37 L HA -0.190 4.150 4.340 0.001 0.000 0.208 37 L C 2.728 179.580 176.870 -0.031 0.000 1.077 37 L CA 0.981 55.807 54.840 -0.024 0.000 0.747 37 L CB -0.652 41.374 42.059 -0.054 0.000 0.896 37 L HN 0.297 nan 8.230 nan 0.000 0.432 38 N N 0.853 119.536 118.700 -0.030 0.000 2.069 38 N HA -0.254 4.487 4.740 0.001 0.000 0.191 38 N C 2.019 177.513 175.510 -0.026 0.000 1.031 38 N CA 1.642 54.674 53.050 -0.029 0.000 0.852 38 N CB -0.061 38.409 38.487 -0.029 0.000 1.018 38 N HN 0.251 nan 8.380 nan 0.000 0.423 39 R N 0.908 121.393 120.500 -0.025 0.000 2.073 39 R HA -0.068 4.273 4.340 0.001 0.000 0.234 39 R C 2.122 178.414 176.300 -0.013 0.000 1.134 39 R CA 1.431 57.517 56.100 -0.023 0.000 0.952 39 R CB -0.022 30.260 30.300 -0.030 0.000 0.850 39 R HN 0.186 nan 8.270 nan 0.000 0.433 40 K N 0.271 120.669 120.400 -0.003 0.000 2.097 40 K HA -0.116 4.204 4.320 0.001 0.000 0.206 40 K C 2.154 178.743 176.600 -0.018 0.000 1.049 40 K CA 1.396 57.682 56.287 -0.000 0.000 0.933 40 K CB -0.102 32.407 32.500 0.015 0.000 0.717 40 K HN 0.249 nan 8.250 nan 0.000 0.442 41 L N 0.913 122.119 121.223 -0.028 0.000 2.056 41 L HA -0.191 4.149 4.340 0.001 0.000 0.207 41 L C 2.508 179.362 176.870 -0.026 0.000 1.078 41 L CA 1.256 56.076 54.840 -0.034 0.000 0.749 41 L CB -0.388 41.647 42.059 -0.040 0.000 0.901 41 L HN 0.251 nan 8.230 nan 0.000 0.433 42 Q N -0.243 119.543 119.800 -0.023 0.000 2.170 42 Q HA -0.163 4.177 4.340 0.001 0.000 0.203 42 Q C 2.331 178.321 176.000 -0.017 0.000 0.976 42 Q CA 1.377 57.168 55.803 -0.020 0.000 0.858 42 Q CB -0.162 28.564 28.738 -0.020 0.000 0.907 42 Q HN 0.545 nan 8.270 nan 0.000 0.433 43 A N 0.968 123.779 122.820 -0.015 0.000 2.067 43 A HA -0.123 4.198 4.320 0.001 0.000 0.219 43 A C 1.707 179.283 177.584 -0.013 0.000 1.158 43 A CA 0.842 52.872 52.037 -0.012 0.000 0.661 43 A CB -0.127 18.868 19.000 -0.008 0.000 0.801 43 A HN 0.170 nan 8.150 nan 0.000 0.452 44 R N -1.461 119.029 120.500 -0.016 0.000 2.334 44 R HA 0.222 4.562 4.340 0.001 0.000 0.220 44 R C 1.144 177.434 176.300 -0.018 0.000 0.917 44 R CA 0.526 56.615 56.100 -0.018 0.000 1.073 44 R CB 0.038 30.325 30.300 -0.022 0.000 1.056 44 R HN 0.640 nan 8.270 nan 0.000 0.506 45 G N 1.241 110.031 108.800 -0.016 0.000 2.175 45 G HA2 -0.250 3.711 3.960 0.001 0.000 0.244 45 G HA3 -0.250 3.711 3.960 0.001 0.000 0.244 45 G C 0.246 175.136 174.900 -0.017 0.000 0.982 45 G CA -0.435 44.656 45.100 -0.016 0.000 0.641 45 G HN 0.226 nan 8.290 nan 0.000 0.527 46 I N 1.826 122.384 120.570 -0.020 0.000 2.556 46 I HA 0.196 4.366 4.170 0.001 0.000 0.284 46 I C 0.709 176.815 176.117 -0.019 0.000 1.114 46 I CA -0.570 60.718 61.300 -0.021 0.000 1.418 46 I CB 0.627 38.612 38.000 -0.025 0.000 1.394 46 I HN 0.024 nan 8.210 nan 0.000 0.552 47 E N 7.604 127.794 120.200 -0.017 0.000 2.415 47 E HA 0.019 4.370 4.350 0.001 0.000 0.262 47 E C -1.544 175.047 176.600 -0.016 0.000 1.038 47 E CA -1.526 54.865 56.400 -0.015 0.000 0.921 47 E CB 0.330 30.022 29.700 -0.013 0.000 0.950 47 E HN 0.350 nan 8.360 nan 0.000 0.438 48 P HA -0.216 nan 4.420 nan 0.000 0.216 48 P C 0.833 178.124 177.300 -0.015 0.000 1.167 48 P CA 1.674 64.765 63.100 -0.015 0.000 0.914 48 P CB 0.260 31.951 31.700 -0.014 0.000 0.793 49 E N -0.756 119.436 120.200 -0.013 0.000 2.110 49 E HA -0.131 4.219 4.350 0.001 0.000 0.193 49 E C 2.098 178.690 176.600 -0.013 0.000 0.988 49 E CA 1.177 57.570 56.400 -0.011 0.000 0.804 49 E CB -0.572 29.123 29.700 -0.010 0.000 0.745 49 E HN 0.183 nan 8.360 nan 0.000 0.458 50 A N 1.612 124.424 122.820 -0.014 0.000 1.930 50 A HA -0.038 4.282 4.320 0.001 0.000 0.217 50 A C 2.391 179.963 177.584 -0.020 0.000 1.175 50 A CA 1.485 53.512 52.037 -0.016 0.000 0.627 50 A CB -0.468 18.522 19.000 -0.017 0.000 0.815 50 A HN 0.278 nan 8.150 nan 0.000 0.443 51 A N -0.587 122.220 122.820 -0.021 0.000 1.873 51 A HA -0.173 4.148 4.320 0.001 0.000 0.215 51 A C 2.165 179.735 177.584 -0.024 0.000 1.186 51 A CA 2.081 54.103 52.037 -0.026 0.000 0.616 51 A CB -0.570 18.414 19.000 -0.025 0.000 0.823 51 A HN 0.538 nan 8.150 nan 0.000 0.442 52 Q N 0.254 120.042 119.800 -0.019 0.000 2.135 52 Q HA -0.074 4.267 4.340 0.001 0.000 0.204 52 Q C 1.929 177.922 176.000 -0.012 0.000 0.981 52 Q CA 2.412 58.206 55.803 -0.015 0.000 0.856 52 Q CB -0.681 28.049 28.738 -0.012 0.000 0.902 52 Q HN 0.537 nan 8.270 nan 0.000 0.425 53 A N 0.300 123.113 122.820 -0.012 0.000 1.930 53 A HA 0.024 4.345 4.320 0.001 0.000 0.217 53 A C 2.317 179.894 177.584 -0.010 0.000 1.175 53 A CA 1.803 53.835 52.037 -0.009 0.000 0.627 53 A CB -1.153 17.842 19.000 -0.009 0.000 0.815 53 A HN 0.560 nan 8.150 nan 0.000 0.443 54 A N -0.525 122.284 122.820 -0.019 0.000 1.902 54 A HA 0.011 4.331 4.320 0.001 0.000 0.217 54 A C 2.221 179.791 177.584 -0.023 0.000 1.181 54 A CA 1.763 53.784 52.037 -0.027 0.000 0.623 54 A CB -0.888 18.087 19.000 -0.040 0.000 0.818 54 A HN 0.375 nan 8.150 nan 0.000 0.443 55 V N 0.282 120.184 119.914 -0.021 0.000 2.295 55 V HA -0.203 3.917 4.120 0.001 0.000 0.246 55 V C 2.542 178.640 176.094 0.007 0.000 1.049 55 V CA 2.082 64.374 62.300 -0.013 0.000 1.024 55 V CB -0.716 31.097 31.823 -0.017 0.000 0.648 55 V HN 0.500 nan 8.190 nan 0.000 0.447 56 E N 0.026 120.230 120.200 0.006 0.000 2.110 56 E HA -0.214 4.136 4.350 0.001 0.000 0.193 56 E C 2.291 178.907 176.600 0.027 0.000 0.988 56 E CA 1.085 57.494 56.400 0.016 0.000 0.804 56 E CB -0.335 29.371 29.700 0.010 0.000 0.745 56 E HN 0.543 nan 8.360 nan 0.000 0.458 57 R N 0.611 121.123 120.500 0.022 0.000 2.081 57 R HA -0.059 4.282 4.340 0.001 0.000 0.235 57 R C 2.474 178.812 176.300 0.064 0.000 1.131 57 R CA 0.882 57.001 56.100 0.033 0.000 0.960 57 R CB -0.200 30.110 30.300 0.016 0.000 0.856 57 R HN 0.135 nan 8.270 nan 0.000 0.436 58 L N 0.179 121.438 121.223 0.059 0.000 2.141 58 L HA -0.061 4.279 4.340 0.001 0.000 0.209 58 L C 2.644 179.614 176.870 0.168 0.000 1.094 58 L CA 1.028 55.941 54.840 0.121 0.000 0.763 58 L CB -0.411 41.679 42.059 0.051 0.000 0.908 58 L HN 0.322 nan 8.230 nan 0.000 0.437 59 A N 0.267 123.147 122.820 0.100 0.000 1.898 59 A HA -0.073 4.247 4.320 0.001 0.000 0.216 59 A C 2.401 180.031 177.584 0.076 0.000 1.181 59 A CA 1.522 53.611 52.037 0.087 0.000 0.620 59 A CB -1.132 17.900 19.000 0.054 0.000 0.819 59 A HN 0.408 nan 8.150 nan 0.000 0.442 60 G N -0.347 108.494 108.800 0.067 0.000 2.432 60 G HA2 -0.174 3.787 3.960 0.001 0.000 0.219 60 G HA3 -0.174 3.787 3.960 0.001 0.000 0.219 60 G C 1.241 176.179 174.900 0.064 0.000 1.135 60 G CA 0.856 45.988 45.100 0.054 0.000 0.767 60 G HN 0.663 nan 8.290 nan 0.000 0.550 61 E N 0.060 120.326 120.200 0.110 0.000 2.502 61 E HA 0.246 4.597 4.350 0.001 0.000 0.194 61 E C 1.660 178.295 176.600 0.059 0.000 1.062 61 E CA 0.183 56.660 56.400 0.130 0.000 0.867 61 E CB 0.031 29.884 29.700 0.254 0.000 0.888 61 E HN 0.421 nan 8.360 nan 0.000 0.510 62 G N 0.605 109.429 108.800 0.039 0.000 2.141 62 G HA2 -0.254 3.706 3.960 0.001 0.000 0.242 62 G HA3 -0.254 3.706 3.960 0.001 0.000 0.242 62 G C 0.346 175.185 174.900 -0.103 0.000 0.982 62 G CA 0.209 45.272 45.100 -0.062 0.000 0.662 62 G HN 0.397 nan 8.290 nan 0.000 0.527 63 W N -0.290 121.017 121.300 0.012 0.000 2.630 63 W HA 0.417 5.077 4.660 0.001 0.000 0.271 63 W C 1.423 177.955 176.519 0.023 0.000 1.244 63 W CA 0.705 58.059 57.345 0.016 0.000 1.353 63 W CB 0.527 29.992 29.460 0.008 0.000 1.080 63 W HN 0.247 nan 8.180 nan 0.000 0.594 64 Q N 1.530 121.478 119.800 0.248 0.000 2.312 64 Q HA 0.189 4.530 4.340 0.001 0.000 0.263 64 Q C -1.639 174.427 176.000 0.109 0.000 0.995 64 Q CA 0.112 56.010 55.803 0.159 0.000 0.853 64 Q CB 1.889 30.694 28.738 0.111 0.000 1.300 64 Q HN -0.040 nan 8.270 nan 0.000 0.448 65 D N 3.046 123.510 120.400 0.106 0.000 2.738 65 D HA 0.103 4.743 4.640 0.001 0.000 0.218 65 D C -0.594 175.778 176.300 0.120 0.000 1.345 65 D CA -0.275 53.779 54.000 0.091 0.000 0.943 65 D CB 1.352 42.198 40.800 0.076 0.000 1.514 65 D HN 0.401 nan 8.370 nan 0.000 0.585 66 D N 2.009 122.470 120.400 0.102 0.000 2.264 66 D HA -0.066 4.575 4.640 0.001 0.000 0.208 66 D C 2.100 178.506 176.300 0.176 0.000 0.966 66 D CA 0.738 54.827 54.000 0.150 0.000 0.864 66 D CB 0.630 41.487 40.800 0.096 0.000 0.933 66 D HN 0.234 nan 8.370 nan 0.000 0.499 67 V N 0.495 120.474 119.914 0.109 0.000 2.323 67 V HA -0.156 3.965 4.120 0.001 0.000 0.244 67 V C 2.414 178.548 176.094 0.066 0.000 1.041 67 V CA 1.340 63.685 62.300 0.076 0.000 1.025 67 V CB -0.259 31.594 31.823 0.050 0.000 0.656 67 V HN 0.121 nan 8.190 nan 0.000 0.451 68 R N -0.857 119.689 120.500 0.077 0.000 2.092 68 R HA -0.144 4.196 4.340 0.001 0.000 0.231 68 R C 2.249 178.585 176.300 0.059 0.000 1.119 68 R CA 1.801 57.935 56.100 0.057 0.000 0.970 68 R CB -0.492 29.847 30.300 0.065 0.000 0.864 68 R HN 0.548 nan 8.270 nan 0.000 0.440 69 F N 1.560 121.498 119.950 -0.021 0.000 2.075 69 F HA -0.182 4.346 4.527 0.001 0.000 0.297 69 F C 2.252 178.000 175.800 -0.087 0.000 1.113 69 F CA 1.461 59.425 58.000 -0.060 0.000 1.218 69 F CB -0.508 38.451 39.000 -0.069 0.000 0.984 69 F HN -0.037 nan 8.300 nan 0.000 0.472 70 A N 0.640 123.339 122.820 -0.202 0.000 1.908 70 A HA -0.083 4.237 4.320 0.001 0.000 0.218 70 A C 2.431 179.863 177.584 -0.253 0.000 1.181 70 A CA 2.012 53.871 52.037 -0.298 0.000 0.627 70 A CB -1.649 17.324 19.000 -0.044 0.000 0.818 70 A HN 0.580 nan 8.150 nan 0.000 0.445 71 A N 0.251 122.991 122.820 -0.134 0.000 1.933 71 A HA -0.083 4.238 4.320 0.001 0.000 0.218 71 A C 2.517 180.031 177.584 -0.117 0.000 1.175 71 A CA 2.310 54.299 52.037 -0.080 0.000 0.628 71 A CB -0.957 18.026 19.000 -0.029 0.000 0.814 71 A HN 1.028 nan 8.150 nan 0.000 0.444 72 S N -0.391 115.201 115.700 -0.180 0.000 2.383 72 S HA -0.115 4.355 4.470 0.001 0.000 0.227 72 S C 1.758 176.214 174.600 -0.240 0.000 1.026 72 S CA 1.426 59.518 58.200 -0.179 0.000 0.981 72 S CB -0.879 62.219 63.200 -0.170 0.000 0.818 72 S HN 0.238 nan 8.310 nan 0.000 0.472 73 V N 1.714 121.377 119.914 -0.419 0.000 2.307 73 V HA -0.119 4.001 4.120 0.001 0.000 0.245 73 V C 2.715 178.696 176.094 -0.188 0.000 1.045 73 V CA 1.629 63.695 62.300 -0.390 0.000 1.024 73 V CB -0.803 30.653 31.823 -0.612 0.000 0.651 73 V HN 0.462 nan 8.190 nan 0.000 0.449 74 V N 0.051 119.885 119.914 -0.134 0.000 2.287 74 V HA -0.302 3.818 4.120 0.001 0.000 0.248 74 V C 2.578 178.706 176.094 0.057 0.000 1.053 74 V CA 2.542 64.842 62.300 0.001 0.000 1.027 74 V CB -0.788 31.069 31.823 0.056 0.000 0.646 74 V HN 0.500 nan 8.190 nan 0.000 0.447 75 R N 0.291 120.810 120.500 0.031 0.000 2.070 75 R HA -0.178 4.162 4.340 0.001 0.000 0.233 75 R C 2.168 178.497 176.300 0.048 0.000 1.137 75 R CA 2.344 58.480 56.100 0.060 0.000 0.945 75 R CB -0.397 29.917 30.300 0.023 0.000 0.845 75 R HN 0.672 nan 8.270 nan 0.000 0.430 76 N N -0.435 118.264 118.700 -0.001 0.000 2.142 76 N HA -0.115 4.626 4.740 0.001 0.000 0.186 76 N C 1.827 177.365 175.510 0.046 0.000 1.023 76 N CA 0.672 53.725 53.050 0.006 0.000 0.852 76 N CB 0.004 38.463 38.487 -0.046 0.000 0.998 76 N HN 0.130 nan 8.380 nan 0.000 0.424 77 R N 1.076 121.591 120.500 0.026 0.000 2.092 77 R HA 0.048 4.388 4.340 0.001 0.000 0.231 77 R C 2.180 178.622 176.300 0.237 0.000 1.119 77 R CA 0.827 56.978 56.100 0.085 0.000 0.970 77 R CB -0.867 29.425 30.300 -0.014 0.000 0.864 77 R HN 0.231 nan 8.270 nan 0.000 0.440 78 A N 1.472 124.410 122.820 0.196 0.000 1.877 78 A HA -0.169 4.152 4.320 0.001 0.000 0.216 78 A C 2.210 179.913 177.584 0.199 0.000 1.186 78 A CA 2.108 54.273 52.037 0.213 0.000 0.620 78 A CB -0.585 18.429 19.000 0.024 0.000 0.822 78 A HN 0.447 nan 8.150 nan 0.000 0.443 79 S N -0.037 115.757 115.700 0.156 0.000 2.555 79 S HA -0.009 4.462 4.470 0.001 0.000 0.230 79 S C 1.265 175.944 174.600 0.131 0.000 0.978 79 S CA 1.044 59.320 58.200 0.127 0.000 0.934 79 S CB -0.469 62.785 63.200 0.089 0.000 0.766 79 S HN 0.863 nan 8.310 nan 0.000 0.533 80 S N -0.247 115.565 115.700 0.185 0.000 2.601 80 S HA 0.579 5.050 4.470 0.001 0.000 0.244 80 S C 1.136 175.811 174.600 0.125 0.000 1.001 80 S CA -0.038 58.277 58.200 0.192 0.000 0.984 80 S CB -0.181 63.186 63.200 0.279 0.000 0.842 80 S HN 1.312 nan 8.310 nan 0.000 0.474 81 G N 0.614 109.493 108.800 0.132 0.000 2.160 81 G HA2 -0.263 3.697 3.960 0.001 0.000 0.244 81 G HA3 -0.263 3.697 3.960 0.001 0.000 0.244 81 G C -0.345 174.529 174.900 -0.045 0.000 1.022 81 G CA 0.013 45.158 45.100 0.074 0.000 0.741 81 G HN 0.578 nan 8.290 nan 0.000 0.508 82 Y N -0.068 120.274 120.300 0.070 0.000 2.420 82 Y HA 0.611 5.162 4.550 0.001 0.000 0.334 82 Y C 1.167 176.769 175.900 -0.497 0.000 1.094 82 Y CA 0.028 58.005 58.100 -0.205 0.000 1.126 82 Y CB 1.710 39.985 38.460 -0.308 0.000 1.217 82 Y HN 0.280 nan 8.280 nan 0.000 0.462 83 G N 1.836 110.040 108.800 -0.994 0.000 2.522 83 G HA2 0.293 4.254 3.960 0.001 0.000 0.304 83 G HA3 0.293 4.254 3.960 0.001 0.000 0.304 83 G C -1.846 172.421 174.900 -1.056 0.000 1.210 83 G CA -1.541 42.618 45.100 -1.568 0.000 0.960 83 G HN 0.424 nan 8.290 nan 0.000 0.497 84 P HA -0.122 nan 4.420 nan 0.000 0.216 84 P C 1.877 178.803 177.300 -0.622 0.000 1.150 84 P CA 1.047 63.388 63.100 -1.265 0.000 0.837 84 P CB 0.215 31.067 31.700 -1.413 0.000 0.786 85 L N -1.291 119.660 121.223 -0.453 0.000 2.093 85 L HA -0.143 4.197 4.340 0.001 0.000 0.208 85 L C 2.983 179.731 176.870 -0.204 0.000 1.085 85 L CA 1.588 56.272 54.840 -0.261 0.000 0.755 85 L CB -1.408 40.545 42.059 -0.176 0.000 0.904 85 L HN 0.083 nan 8.230 nan 0.000 0.435 86 H N 0.632 119.535 119.070 -0.279 0.000 2.321 86 H HA -0.132 4.424 4.556 0.001 0.000 0.300 86 H C 2.234 177.446 175.328 -0.193 0.000 1.087 86 H CA 1.849 57.789 56.048 -0.180 0.000 1.319 86 H CB 0.013 29.710 29.762 -0.107 0.000 1.379 86 H HN 0.152 nan 8.280 nan 0.000 0.501 87 I N 0.134 120.585 120.570 -0.199 0.000 2.226 87 I HA -0.253 3.917 4.170 0.001 0.000 0.245 87 I C 2.627 178.605 176.117 -0.232 0.000 1.100 87 I CA 1.353 62.520 61.300 -0.220 0.000 1.374 87 I CB -0.309 37.556 38.000 -0.225 0.000 1.057 87 I HN 0.274 nan 8.210 nan 0.000 0.413 88 R N 0.669 121.029 120.500 -0.233 0.000 2.081 88 R HA -0.133 4.208 4.340 0.001 0.000 0.235 88 R C 2.483 178.696 176.300 -0.144 0.000 1.131 88 R CA 1.520 57.520 56.100 -0.166 0.000 0.960 88 R CB -0.454 29.750 30.300 -0.161 0.000 0.856 88 R HN 0.377 nan 8.270 nan 0.000 0.436 89 A N 0.966 123.676 122.820 -0.184 0.000 1.902 89 A HA -0.230 4.090 4.320 0.001 0.000 0.217 89 A C 2.038 179.525 177.584 -0.162 0.000 1.181 89 A CA 1.569 53.508 52.037 -0.164 0.000 0.623 89 A CB -0.447 18.442 19.000 -0.184 0.000 0.818 89 A HN 0.427 nan 8.150 nan 0.000 0.443 90 E N -0.087 119.962 120.200 -0.253 0.000 2.051 90 E HA -0.166 4.185 4.350 0.001 0.000 0.192 90 E C 1.923 178.562 176.600 0.066 0.000 0.991 90 E CA 1.167 57.475 56.400 -0.154 0.000 0.799 90 E CB -0.238 29.299 29.700 -0.273 0.000 0.748 90 E HN 0.613 nan 8.360 nan 0.000 0.449 91 L N 0.138 121.368 121.223 0.011 0.000 2.131 91 L HA -0.107 4.234 4.340 0.001 0.000 0.210 91 L C 2.596 179.541 176.870 0.124 0.000 1.092 91 L CA 1.084 55.981 54.840 0.096 0.000 0.759 91 L CB -0.584 41.472 42.059 -0.004 0.000 0.903 91 L HN 0.324 nan 8.230 nan 0.000 0.435 92 G N -0.278 108.543 108.800 0.036 0.000 2.422 92 G HA2 -0.278 3.683 3.960 0.001 0.000 0.218 92 G HA3 -0.278 3.683 3.960 0.001 0.000 0.218 92 G C 1.658 176.568 174.900 0.018 0.000 1.146 92 G CA 1.231 46.342 45.100 0.018 0.000 0.769 92 G HN 0.463 nan 8.290 nan 0.000 0.547 93 T N -2.409 112.145 114.554 0.001 0.000 3.051 93 T HA -0.046 4.304 4.350 0.001 0.000 0.269 93 T C 1.711 176.323 174.700 -0.146 0.000 1.127 93 T CA 1.155 63.207 62.100 -0.080 0.000 1.107 93 T CB -0.397 68.391 68.868 -0.134 0.000 0.898 93 T HN 0.405 nan 8.240 nan 0.000 0.517 94 H N 0.771 119.851 119.070 0.018 0.000 2.538 94 H HA 0.459 5.016 4.556 0.001 0.000 0.286 94 H C 1.702 177.028 175.328 -0.003 0.000 1.035 94 H CA 0.082 56.137 56.048 0.012 0.000 1.169 94 H CB -0.299 29.522 29.762 0.099 0.000 1.417 94 H HN 0.534 nan 8.280 nan 0.000 0.567 95 G N 0.630 109.464 108.800 0.057 0.000 2.153 95 G HA2 -0.287 3.673 3.960 0.001 0.000 0.252 95 G HA3 -0.287 3.673 3.960 0.001 0.000 0.252 95 G C -0.019 174.912 174.900 0.052 0.000 0.994 95 G CA 0.039 45.160 45.100 0.034 0.000 0.698 95 G HN 0.317 nan 8.290 nan 0.000 0.521 96 L N 1.428 122.699 121.223 0.080 0.000 2.305 96 L HA 0.461 4.802 4.340 0.001 0.000 0.281 96 L C 0.776 177.671 176.870 0.041 0.000 1.085 96 L CA -0.933 53.950 54.840 0.071 0.000 0.813 96 L CB 0.750 42.869 42.059 0.101 0.000 1.157 96 L HN 0.375 nan 8.230 nan 0.000 0.436 97 D N 0.844 121.262 120.400 0.031 0.000 2.414 97 D HA 0.041 4.681 4.640 0.001 0.000 0.251 97 D C 1.185 177.493 176.300 0.015 0.000 1.252 97 D CA -0.182 53.829 54.000 0.018 0.000 0.999 97 D CB 0.641 41.450 40.800 0.015 0.000 1.093 97 D HN 0.519 nan 8.370 nan 0.000 0.515 98 S N -0.178 115.526 115.700 0.008 0.000 2.374 98 S HA -0.304 4.167 4.470 0.001 0.000 0.227 98 S C 1.203 175.809 174.600 0.009 0.000 1.037 98 S CA 1.710 59.913 58.200 0.004 0.000 1.024 98 S CB -0.776 62.425 63.200 0.001 0.000 0.861 98 S HN 0.544 nan 8.310 nan 0.000 0.456 99 D N 2.313 122.721 120.400 0.013 0.000 2.144 99 D HA 0.173 4.814 4.640 0.001 0.000 0.200 99 D C 2.267 178.580 176.300 0.021 0.000 0.978 99 D CA 1.274 55.283 54.000 0.016 0.000 0.833 99 D CB -0.453 40.356 40.800 0.016 0.000 0.961 99 D HN 0.584 nan 8.370 nan 0.000 0.470 100 A N 0.204 123.038 122.820 0.024 0.000 1.930 100 A HA -0.095 4.226 4.320 0.001 0.000 0.217 100 A C 2.315 179.915 177.584 0.027 0.000 1.175 100 A CA 0.873 52.928 52.037 0.031 0.000 0.627 100 A CB -0.644 18.381 19.000 0.041 0.000 0.815 100 A HN 0.133 nan 8.150 nan 0.000 0.443 101 V N -0.205 119.721 119.914 0.019 0.000 2.358 101 V HA -0.198 3.922 4.120 0.001 0.000 0.246 101 V C 2.771 178.871 176.094 0.011 0.000 1.047 101 V CA 2.264 64.568 62.300 0.007 0.000 1.035 101 V CB -0.787 31.032 31.823 -0.007 0.000 0.658 101 V HN 0.542 nan 8.190 nan 0.000 0.452 102 S N 0.261 115.970 115.700 0.016 0.000 2.368 102 S HA -0.181 4.290 4.470 0.001 0.000 0.225 102 S C 2.227 176.851 174.600 0.040 0.000 1.030 102 S CA 1.459 59.676 58.200 0.027 0.000 0.999 102 S CB -0.493 62.722 63.200 0.024 0.000 0.844 102 S HN 0.652 nan 8.310 nan 0.000 0.459 103 A N 1.503 124.344 122.820 0.034 0.000 1.902 103 A HA 0.092 4.413 4.320 0.001 0.000 0.217 103 A C 2.346 179.956 177.584 0.043 0.000 1.181 103 A CA 1.738 53.797 52.037 0.037 0.000 0.623 103 A CB -1.056 17.962 19.000 0.030 0.000 0.818 103 A HN 0.517 nan 8.150 nan 0.000 0.443 104 A N -0.889 121.953 122.820 0.035 0.000 1.873 104 A HA -0.093 4.227 4.320 0.001 0.000 0.215 104 A C 2.140 179.768 177.584 0.073 0.000 1.186 104 A CA 1.899 53.956 52.037 0.032 0.000 0.616 104 A CB -0.472 18.526 19.000 -0.003 0.000 0.823 104 A HN 0.412 nan 8.150 nan 0.000 0.442 105 M N -0.275 119.375 119.600 0.083 0.000 2.279 105 M HA -0.081 4.399 4.480 0.001 0.000 0.264 105 M C 2.321 178.751 176.300 0.216 0.000 1.062 105 M CA 1.358 56.753 55.300 0.158 0.000 1.099 105 M CB -1.432 31.236 32.600 0.114 0.000 1.394 105 M HN 0.491 nan 8.290 nan 0.000 0.426 106 A N 0.200 123.105 122.820 0.140 0.000 2.172 106 A HA -0.078 4.243 4.320 0.001 0.000 0.216 106 A C 2.116 179.767 177.584 0.112 0.000 1.154 106 A CA 1.788 53.899 52.037 0.123 0.000 0.701 106 A CB -0.999 18.047 19.000 0.077 0.000 0.789 106 A HN 0.613 nan 8.150 nan 0.000 0.465 107 T N -3.835 110.792 114.554 0.120 0.000 3.113 107 T HA 0.133 4.483 4.350 0.001 0.000 0.256 107 T C 0.350 175.122 174.700 0.120 0.000 1.131 107 T CA -0.114 62.040 62.100 0.089 0.000 1.074 107 T CB -0.497 68.412 68.868 0.068 0.000 0.944 107 T HN 0.206 nan 8.240 nan 0.000 0.516 108 F N 2.740 122.693 119.950 0.005 0.000 2.438 108 F HA 0.387 4.915 4.527 0.001 0.000 0.356 108 F C 0.820 176.556 175.800 -0.106 0.000 1.099 108 F CA -1.343 56.615 58.000 -0.070 0.000 1.185 108 F CB 0.928 39.892 39.000 -0.060 0.000 1.115 108 F HN -0.058 nan 8.300 nan 0.000 0.526 109 E N 3.923 123.702 120.200 -0.703 0.000 2.498 109 E HA 0.183 4.534 4.350 0.001 0.000 0.203 109 E C 1.053 177.141 176.600 -0.852 0.000 1.013 109 E CA 0.086 56.134 56.400 -0.586 0.000 0.927 109 E CB 0.489 29.993 29.700 -0.328 0.000 1.012 109 E HN 0.812 nan 8.360 nan 0.000 0.482 110 G N 0.613 108.338 108.800 -1.792 0.000 2.531 110 G HA2 0.130 4.090 3.960 0.001 0.000 0.253 110 G HA3 0.130 4.090 3.960 0.001 0.000 0.253 110 G C -0.615 173.832 174.900 -0.756 0.000 1.439 110 G CA -0.179 44.157 45.100 -1.274 0.000 1.056 110 G HN -0.005 nan 8.290 nan 0.000 0.555 111 D N -1.334 118.911 120.400 -0.258 0.000 2.542 111 D HA 0.163 4.803 4.640 0.001 0.000 0.252 111 D C 0.267 176.680 176.300 0.189 0.000 1.222 111 D CA -0.806 53.201 54.000 0.012 0.000 0.895 111 D CB 0.967 41.772 40.800 0.008 0.000 1.207 111 D HN 0.373 nan 8.370 nan 0.000 0.558 112 W N 2.069 123.615 121.300 0.410 0.000 2.363 112 W HA -0.138 4.523 4.660 0.001 0.000 0.296 112 W C 2.190 178.895 176.519 0.310 0.000 1.212 112 W CA 0.825 58.367 57.345 0.327 0.000 1.260 112 W CB -0.140 29.438 29.460 0.196 0.000 1.131 112 W HN 0.363 nan 8.180 nan 0.000 0.530 113 T N -0.109 114.688 114.554 0.406 0.000 2.777 113 T HA -0.177 4.173 4.350 0.001 0.000 0.266 113 T C 1.562 176.343 174.700 0.135 0.000 1.040 113 T CA 1.327 63.566 62.100 0.233 0.000 1.141 113 T CB -0.250 68.716 68.868 0.165 0.000 0.868 113 T HN 0.032 nan 8.240 nan 0.000 0.444 114 E N 1.450 121.731 120.200 0.134 0.000 2.110 114 E HA -0.074 4.277 4.350 0.001 0.000 0.193 114 E C 2.074 178.720 176.600 0.077 0.000 0.988 114 E CA 0.903 57.349 56.400 0.076 0.000 0.804 114 E CB -0.418 29.315 29.700 0.055 0.000 0.745 114 E HN 0.600 nan 8.360 nan 0.000 0.458 115 N N 0.186 118.984 118.700 0.164 0.000 2.188 115 N HA -0.117 4.624 4.740 0.001 0.000 0.184 115 N C 1.821 177.330 175.510 -0.001 0.000 1.018 115 N CA 0.795 53.955 53.050 0.185 0.000 0.858 115 N CB 0.005 38.736 38.487 0.406 0.000 0.989 115 N HN 0.075 nan 8.380 nan 0.000 0.426 116 A N 1.482 124.173 122.820 -0.215 0.000 1.898 116 A HA -0.057 4.264 4.320 0.001 0.000 0.216 116 A C 2.162 179.564 177.584 -0.304 0.000 1.181 116 A CA 0.871 52.477 52.037 -0.718 0.000 0.620 116 A CB -0.640 17.864 19.000 -0.826 0.000 0.819 116 A HN 0.143 nan 8.150 nan 0.000 0.442 117 L N -0.525 120.616 121.223 -0.137 0.000 2.083 117 L HA -0.210 4.130 4.340 0.001 0.000 0.209 117 L C 2.391 179.237 176.870 -0.040 0.000 1.083 117 L CA 1.843 56.645 54.840 -0.064 0.000 0.752 117 L CB -0.583 41.463 42.059 -0.022 0.000 0.899 117 L HN 0.527 nan 8.230 nan 0.000 0.433 118 D N 0.158 120.540 120.400 -0.032 0.000 2.117 118 D HA -0.227 4.413 4.640 0.001 0.000 0.197 118 D C 2.096 178.382 176.300 -0.022 0.000 0.987 118 D CA 0.874 54.868 54.000 -0.011 0.000 0.829 118 D CB 0.068 40.875 40.800 0.010 0.000 0.961 118 D HN 0.104 nan 8.370 nan 0.000 0.460 119 L N 0.313 121.504 121.223 -0.054 0.000 2.046 119 L HA -0.103 4.237 4.340 0.001 0.000 0.208 119 L C 1.945 178.793 176.870 -0.036 0.000 1.077 119 L CA 1.510 56.314 54.840 -0.060 0.000 0.747 119 L CB -0.592 41.403 42.059 -0.106 0.000 0.896 119 L HN 0.166 nan 8.230 nan 0.000 0.432 120 I N -0.380 120.184 120.570 -0.011 0.000 2.315 120 I HA -0.214 3.957 4.170 0.001 0.000 0.248 120 I C 2.685 178.882 176.117 0.134 0.000 1.117 120 I CA 1.208 62.580 61.300 0.119 0.000 1.404 120 I CB -1.183 36.877 38.000 0.100 0.000 1.071 120 I HN 0.365 nan 8.210 nan 0.000 0.419 121 R N 0.349 120.883 120.500 0.057 0.000 2.075 121 R HA -0.095 4.246 4.340 0.001 0.000 0.232 121 R C 2.368 178.680 176.300 0.020 0.000 1.126 121 R CA 0.972 57.101 56.100 0.049 0.000 0.963 121 R CB -0.234 30.081 30.300 0.024 0.000 0.858 121 R HN 0.361 nan 8.270 nan 0.000 0.435 122 R N 0.011 120.504 120.500 -0.011 0.000 2.120 122 R HA -0.124 4.217 4.340 0.001 0.000 0.234 122 R C 2.343 178.591 176.300 -0.087 0.000 1.123 122 R CA 1.261 57.338 56.100 -0.038 0.000 0.975 122 R CB -0.143 30.133 30.300 -0.041 0.000 0.866 122 R HN 0.177 nan 8.270 nan 0.000 0.446 123 R N -0.262 120.152 120.500 -0.144 0.000 2.064 123 R HA -0.000 4.340 4.340 0.001 0.000 0.221 123 R C 1.235 177.286 176.300 -0.416 0.000 1.136 123 R CA 1.071 56.959 56.100 -0.352 0.000 0.980 123 R CB 0.093 30.040 30.300 -0.587 0.000 0.876 123 R HN 0.077 nan 8.270 nan 0.000 0.437 124 F N 0.032 119.969 119.950 -0.022 0.000 2.746 124 F HA 0.408 4.936 4.527 0.001 0.000 0.297 124 F C 1.045 176.837 175.800 -0.014 0.000 1.113 124 F CA 0.677 58.666 58.000 -0.017 0.000 1.367 124 F CB 0.867 39.856 39.000 -0.018 0.000 1.111 124 F HN 0.369 nan 8.300 nan 0.000 0.590 125 G N 0.367 109.245 108.800 0.131 0.000 2.655 125 G HA2 -0.183 3.778 3.960 0.001 0.000 0.680 125 G HA3 -0.183 3.778 3.960 0.001 0.000 0.680 125 G C 0.451 175.394 174.900 0.072 0.000 1.302 125 G CA -0.425 44.721 45.100 0.077 0.000 0.872 125 G HN -0.025 nan 8.290 nan 0.000 0.540 126 E N -0.089 120.137 120.200 0.043 0.000 2.160 126 E HA -0.107 4.243 4.350 0.001 0.000 0.195 126 E C 1.845 178.461 176.600 0.027 0.000 0.991 126 E CA 1.600 58.018 56.400 0.030 0.000 0.810 126 E CB -0.124 29.587 29.700 0.019 0.000 0.742 126 E HN 0.546 nan 8.360 nan 0.000 0.466 127 D N -0.049 120.368 120.400 0.030 0.000 2.347 127 D HA 0.040 4.681 4.640 0.001 0.000 0.215 127 D C 1.218 177.520 176.300 0.003 0.000 0.976 127 D CA 0.934 54.942 54.000 0.014 0.000 0.884 127 D CB 0.176 40.983 40.800 0.012 0.000 0.915 127 D HN 0.181 nan 8.370 nan 0.000 0.526 128 G N 1.726 110.545 108.800 0.033 0.000 2.697 128 G HA2 -0.229 3.732 3.960 0.001 0.000 0.240 128 G HA3 -0.229 3.732 3.960 0.001 0.000 0.240 128 G C -2.458 172.367 174.900 -0.125 0.000 1.346 128 G CA -0.630 44.471 45.100 0.001 0.000 0.887 128 G HN 0.050 nan 8.290 nan 0.000 0.569 129 P HA 0.329 nan 4.420 nan 0.000 0.271 129 P C 0.869 178.001 177.300 -0.280 0.000 1.220 129 P CA 0.082 62.794 63.100 -0.646 0.000 0.768 129 P CB 1.375 32.572 31.700 -0.837 0.000 0.848 130 V N 2.898 122.697 119.914 -0.192 0.000 2.465 130 V HA -0.021 4.099 4.120 0.001 0.000 0.230 130 V C 1.135 177.176 176.094 -0.088 0.000 1.084 130 V CA 1.547 63.788 62.300 -0.098 0.000 1.092 130 V CB -0.988 30.808 31.823 -0.045 0.000 0.730 130 V HN 0.565 nan 8.190 nan 0.000 0.491 131 D N 0.120 120.479 120.400 -0.068 0.000 2.398 131 D HA 0.063 4.704 4.640 0.001 0.000 0.247 131 D C 1.074 177.338 176.300 -0.059 0.000 1.227 131 D CA -0.431 53.539 54.000 -0.049 0.000 0.980 131 D CB 0.472 41.257 40.800 -0.024 0.000 1.106 131 D HN 0.041 nan 8.370 nan 0.000 0.493 132 L N 0.634 121.835 121.223 -0.037 0.000 2.042 132 L HA -0.095 4.245 4.340 0.001 0.000 0.210 132 L C 2.219 179.074 176.870 -0.025 0.000 1.076 132 L CA 2.537 57.360 54.840 -0.029 0.000 0.749 132 L CB -1.317 40.734 42.059 -0.014 0.000 0.893 132 L HN 0.596 nan 8.230 nan 0.000 0.432 133 A N -1.166 121.647 122.820 -0.013 0.000 1.883 133 A HA -0.288 4.033 4.320 0.001 0.000 0.217 133 A C 2.210 179.796 177.584 0.003 0.000 1.186 133 A CA 2.044 54.085 52.037 0.006 0.000 0.624 133 A CB -0.641 18.371 19.000 0.021 0.000 0.822 133 A HN 0.673 nan 8.150 nan 0.000 0.444 134 Q N -0.988 118.791 119.800 -0.034 0.000 2.119 134 Q HA -0.130 4.211 4.340 0.001 0.000 0.201 134 Q C 2.369 178.205 176.000 -0.273 0.000 0.972 134 Q CA 1.313 57.045 55.803 -0.119 0.000 0.847 134 Q CB -0.145 28.452 28.738 -0.235 0.000 0.903 134 Q HN 0.633 nan 8.270 nan 0.000 0.433 135 R N 0.259 120.635 120.500 -0.207 0.000 2.092 135 R HA -0.064 4.277 4.340 0.001 0.000 0.231 135 R C 2.253 178.509 176.300 -0.074 0.000 1.119 135 R CA 0.981 56.979 56.100 -0.170 0.000 0.970 135 R CB -0.102 30.138 30.300 -0.100 0.000 0.864 135 R HN 0.137 nan 8.270 nan 0.000 0.440 136 R N 0.504 120.986 120.500 -0.031 0.000 2.092 136 R HA -0.119 4.221 4.340 0.001 0.000 0.231 136 R C 2.191 178.507 176.300 0.027 0.000 1.119 136 R CA 1.290 57.394 56.100 0.006 0.000 0.970 136 R CB -0.082 30.227 30.300 0.015 0.000 0.864 136 R HN -0.061 nan 8.270 nan 0.000 0.440 137 K N 0.888 121.318 120.400 0.050 0.000 2.057 137 K HA -0.053 4.268 4.320 0.001 0.000 0.206 137 K C 1.832 178.519 176.600 0.145 0.000 1.050 137 K CA 1.619 57.976 56.287 0.117 0.000 0.935 137 K CB -0.274 32.353 32.500 0.210 0.000 0.715 137 K HN 0.130 nan 8.250 nan 0.000 0.439 138 A N 0.608 123.499 122.820 0.119 0.000 1.902 138 A HA -0.063 4.257 4.320 0.001 0.000 0.217 138 A C 2.392 180.009 177.584 0.056 0.000 1.181 138 A CA 2.070 54.184 52.037 0.130 0.000 0.623 138 A CB -1.123 17.841 19.000 -0.059 0.000 0.818 138 A HN 0.443 nan 8.150 nan 0.000 0.443 139 A N -0.084 122.748 122.820 0.019 0.000 1.902 139 A HA -0.184 4.137 4.320 0.001 0.000 0.217 139 A C 1.834 179.434 177.584 0.028 0.000 1.181 139 A CA 2.154 54.198 52.037 0.011 0.000 0.623 139 A CB -0.728 18.272 19.000 -0.001 0.000 0.818 139 A HN 0.593 nan 8.150 nan 0.000 0.443 140 D N -0.672 119.750 120.400 0.038 0.000 2.117 140 D HA -0.154 4.487 4.640 0.001 0.000 0.197 140 D C 1.789 178.119 176.300 0.049 0.000 0.987 140 D CA 1.371 55.395 54.000 0.040 0.000 0.829 140 D CB -0.174 40.650 40.800 0.041 0.000 0.961 140 D HN 0.256 nan 8.370 nan 0.000 0.460 141 L N 0.208 121.466 121.223 0.058 0.000 2.017 141 L HA -0.058 4.282 4.340 0.001 0.000 0.208 141 L C 2.076 178.984 176.870 0.063 0.000 1.073 141 L CA 1.608 56.477 54.840 0.050 0.000 0.745 141 L CB -0.604 41.488 42.059 0.055 0.000 0.894 141 L HN 0.201 nan 8.230 nan 0.000 0.432 142 L N -0.640 120.625 121.223 0.070 0.000 2.141 142 L HA -0.127 4.214 4.340 0.001 0.000 0.209 142 L C 2.645 179.636 176.870 0.202 0.000 1.094 142 L CA 0.951 55.873 54.840 0.136 0.000 0.763 142 L CB -0.905 41.163 42.059 0.014 0.000 0.908 142 L HN 0.408 nan 8.230 nan 0.000 0.437 143 A N 0.194 123.078 122.820 0.105 0.000 1.873 143 A HA -0.169 4.152 4.320 0.001 0.000 0.215 143 A C 2.392 180.022 177.584 0.077 0.000 1.186 143 A CA 1.197 53.282 52.037 0.080 0.000 0.616 143 A CB -0.398 18.627 19.000 0.042 0.000 0.823 143 A HN 0.279 nan 8.150 nan 0.000 0.442 144 R N -0.968 119.573 120.500 0.070 0.000 2.120 144 R HA -0.033 4.308 4.340 0.001 0.000 0.234 144 R C 1.854 178.196 176.300 0.070 0.000 1.123 144 R CA 1.006 57.145 56.100 0.066 0.000 0.975 144 R CB -0.174 30.155 30.300 0.049 0.000 0.866 144 R HN 0.242 nan 8.270 nan 0.000 0.446 145 R N -0.258 120.277 120.500 0.060 0.000 2.323 145 R HA 0.035 4.375 4.340 0.001 0.000 0.198 145 R C 0.841 177.105 176.300 -0.060 0.000 0.988 145 R CA 0.761 56.849 56.100 -0.020 0.000 1.041 145 R CB -0.022 30.303 30.300 0.042 0.000 0.926 145 R HN 0.481 nan 8.270 nan 0.000 0.476 146 G N 0.930 109.734 108.800 0.007 0.000 2.171 146 G HA2 -0.263 3.697 3.960 0.001 0.000 0.238 146 G HA3 -0.263 3.697 3.960 0.001 0.000 0.238 146 G C -0.171 174.557 174.900 -0.287 0.000 1.039 146 G CA -0.282 44.764 45.100 -0.089 0.000 0.759 146 G HN 0.208 nan 8.290 nan 0.000 0.501 147 F N 1.615 121.539 119.950 -0.043 0.000 2.378 147 F HA 0.440 4.967 4.527 0.001 0.000 0.325 147 F C 1.237 177.004 175.800 -0.055 0.000 1.097 147 F CA -0.288 57.680 58.000 -0.053 0.000 1.079 147 F CB 0.727 39.720 39.000 -0.012 0.000 1.240 147 F HN 0.284 nan 8.300 nan 0.000 0.519 148 D N 0.680 121.155 120.400 0.124 0.000 2.358 148 D HA 0.087 4.728 4.640 0.001 0.000 0.244 148 D C 1.127 177.460 176.300 0.054 0.000 1.163 148 D CA -0.094 53.935 54.000 0.049 0.000 0.945 148 D CB 0.955 41.773 40.800 0.031 0.000 1.152 148 D HN 0.653 nan 8.370 nan 0.000 0.451 149 G N 0.652 109.455 108.800 0.005 0.000 2.440 149 G HA2 -0.386 3.574 3.960 0.001 0.000 0.218 149 G HA3 -0.386 3.574 3.960 0.001 0.000 0.218 149 G C 1.434 176.317 174.900 -0.028 0.000 1.154 149 G CA 1.177 46.257 45.100 -0.033 0.000 0.767 149 G HN 0.663 nan 8.290 nan 0.000 0.552 150 N N 0.524 119.228 118.700 0.007 0.000 2.084 150 N HA -0.109 4.632 4.740 0.001 0.000 0.190 150 N C 2.358 177.892 175.510 0.040 0.000 1.030 150 N CA 1.856 54.920 53.050 0.024 0.000 0.849 150 N CB -0.299 38.215 38.487 0.046 0.000 1.012 150 N HN 0.202 nan 8.380 nan 0.000 0.423 151 S N -0.058 115.684 115.700 0.071 0.000 2.368 151 S HA -0.042 4.429 4.470 0.001 0.000 0.225 151 S C 1.951 176.558 174.600 0.013 0.000 1.030 151 S CA 1.071 59.316 58.200 0.074 0.000 0.999 151 S CB -0.319 62.982 63.200 0.168 0.000 0.844 151 S HN 0.367 nan 8.310 nan 0.000 0.459 152 I N 1.033 121.610 120.570 0.012 0.000 2.252 152 I HA -0.159 4.012 4.170 0.001 0.000 0.245 152 I C 2.651 178.748 176.117 -0.032 0.000 1.102 152 I CA 1.078 62.364 61.300 -0.024 0.000 1.385 152 I CB -0.328 37.660 38.000 -0.020 0.000 1.064 152 I HN 0.179 nan 8.210 nan 0.000 0.414 153 R N 0.337 120.810 120.500 -0.045 0.000 2.081 153 R HA -0.173 4.167 4.340 0.001 0.000 0.235 153 R C 2.306 178.654 176.300 0.079 0.000 1.131 153 R CA 1.249 57.346 56.100 -0.005 0.000 0.960 153 R CB -0.447 29.828 30.300 -0.043 0.000 0.856 153 R HN 0.234 nan 8.270 nan 0.000 0.436 154 L N 0.625 121.876 121.223 0.047 0.000 2.056 154 L HA -0.047 4.294 4.340 0.001 0.000 0.207 154 L C 2.196 179.079 176.870 0.021 0.000 1.078 154 L CA 1.913 56.780 54.840 0.044 0.000 0.749 154 L CB -0.543 41.538 42.059 0.037 0.000 0.901 154 L HN 0.099 nan 8.230 nan 0.000 0.433 155 A N -1.516 121.300 122.820 -0.006 0.000 2.015 155 A HA -0.133 4.187 4.320 0.001 0.000 0.219 155 A C 2.064 179.630 177.584 -0.029 0.000 1.163 155 A CA 1.725 53.744 52.037 -0.030 0.000 0.646 155 A CB -1.072 17.883 19.000 -0.075 0.000 0.806 155 A HN 0.601 nan 8.150 nan 0.000 0.448 156 T N -4.880 109.670 114.554 -0.007 0.000 3.105 156 T HA 0.321 4.672 4.350 0.001 0.000 0.253 156 T C 0.470 175.184 174.700 0.023 0.000 1.047 156 T CA -0.000 62.093 62.100 -0.012 0.000 0.944 156 T CB -0.071 68.804 68.868 0.012 0.000 1.016 156 T HN 0.311 nan 8.240 nan 0.000 0.544 157 R N -0.180 120.342 120.500 0.036 0.000 3.416 157 R HA -0.129 4.212 4.340 0.001 0.000 0.263 157 R C -0.185 176.155 176.300 0.067 0.000 1.053 157 R CA 0.223 56.344 56.100 0.034 0.000 0.705 157 R CB -3.093 27.200 30.300 -0.012 0.000 1.124 157 R HN 0.686 nan 8.270 nan 0.000 0.444 158 F N 0.000 119.932 119.950 -0.030 0.000 2.286 158 F HA 0.000 4.527 4.527 0.001 0.000 0.279 158 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 158 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 158 F HN 0.000 nan 8.300 nan 0.000 0.574