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 2fbk_1_A DATA FIRST_RESID 8 DATA SEQUENCE DTAALLERIR SDWARLNHGX XXXXXXXXPS AGPMLTLLLL ERLHAALGRE DATA SEQUENCE IERTYAASGL NAAGWDLLLT LYRSAPPEGL RPTELSALAA ISGPSTSNRI DATA SEQUENCE VRLLEKGLIE RREXXXXXXX ASIRLTPQGR ALVTHLLPAH LATTQRVLAP DATA SEQUENCE LSAQEQRTLE ELAGRMLAGL EQ 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.302 176.300 0.004 0.000 2.045 8 D CA 0.000 54.002 54.000 0.003 0.000 0.868 8 D CB 0.000 40.803 40.800 0.006 0.000 0.688 9 T N -0.212 114.345 114.554 0.006 0.000 2.787 9 T HA 0.649 5.009 4.350 0.016 0.000 0.297 9 T C -0.349 174.358 174.700 0.012 0.000 1.221 9 T CA -0.485 61.619 62.100 0.007 0.000 1.006 9 T CB 1.815 70.686 68.868 0.005 0.000 1.328 9 T HN 0.385 nan 8.240 nan 0.000 0.509 10 A N 0.162 122.989 122.820 0.013 0.000 2.708 10 A HA 0.652 4.982 4.320 0.016 0.000 0.293 10 A C 1.543 179.137 177.584 0.016 0.000 1.303 10 A CA 0.264 52.311 52.037 0.017 0.000 0.949 10 A CB -0.796 18.215 19.000 0.017 0.000 1.121 10 A HN 0.862 nan 8.150 nan 0.000 0.542 11 A N -0.094 122.734 122.820 0.013 0.000 2.169 11 A HA 0.237 4.567 4.320 0.016 0.000 0.212 11 A C 1.437 179.029 177.584 0.013 0.000 1.153 11 A CA 0.932 52.976 52.037 0.011 0.000 0.756 11 A CB -0.176 18.828 19.000 0.007 0.000 0.813 11 A HN 0.838 nan 8.150 nan 0.000 0.471 12 L N -2.848 118.384 121.223 0.015 0.000 2.910 12 L HA 0.396 4.746 4.340 0.016 0.000 0.252 12 L C 1.251 178.136 176.870 0.026 0.000 1.195 12 L CA 0.346 55.195 54.840 0.015 0.000 1.003 12 L CB -1.188 40.877 42.059 0.009 0.000 1.328 12 L HN 0.225 nan 8.230 nan 0.000 0.540 13 L N 0.348 121.590 121.223 0.032 0.000 2.093 13 L HA -0.072 4.278 4.340 0.016 0.000 0.208 13 L C 2.612 179.515 176.870 0.055 0.000 1.085 13 L CA 1.129 55.998 54.840 0.048 0.000 0.755 13 L CB 0.166 42.250 42.059 0.042 0.000 0.904 13 L HN 0.283 nan 8.230 nan 0.000 0.435 14 E N -0.439 119.785 120.200 0.041 0.000 2.208 14 E HA -0.204 4.156 4.350 0.016 0.000 0.193 14 E C 2.065 178.689 176.600 0.041 0.000 0.988 14 E CA 0.516 56.941 56.400 0.042 0.000 0.828 14 E CB -0.089 29.629 29.700 0.029 0.000 0.763 14 E HN 0.298 nan 8.360 nan 0.000 0.478 15 R N 1.367 121.883 120.500 0.028 0.000 2.075 15 R HA -0.000 4.349 4.340 0.016 0.000 0.232 15 R C 2.087 178.393 176.300 0.010 0.000 1.126 15 R CA 1.112 57.220 56.100 0.013 0.000 0.963 15 R CB -0.698 29.603 30.300 0.001 0.000 0.858 15 R HN 0.155 nan 8.270 nan 0.000 0.435 16 I N 0.163 120.750 120.570 0.029 0.000 2.353 16 I HA -0.139 4.040 4.170 0.016 0.000 0.248 16 I C 2.686 178.888 176.117 0.142 0.000 1.119 16 I CA 1.179 62.497 61.300 0.030 0.000 1.417 16 I CB -0.365 37.685 38.000 0.083 0.000 1.078 16 I HN 0.228 nan 8.210 nan 0.000 0.421 17 R N 1.245 121.850 120.500 0.176 0.000 2.073 17 R HA -0.182 4.168 4.340 0.016 0.000 0.234 17 R C 2.561 178.967 176.300 0.176 0.000 1.134 17 R CA 2.120 58.350 56.100 0.217 0.000 0.952 17 R CB -0.179 30.195 30.300 0.124 0.000 0.850 17 R HN 0.433 nan 8.270 nan 0.000 0.433 18 S N 0.087 115.845 115.700 0.096 0.000 2.402 18 S HA -0.101 4.378 4.470 0.016 0.000 0.229 18 S C 1.392 176.025 174.600 0.054 0.000 1.021 18 S CA 1.239 59.480 58.200 0.068 0.000 0.974 18 S CB -0.132 63.091 63.200 0.038 0.000 0.800 18 S HN 0.298 nan 8.310 nan 0.000 0.484 19 D N 0.884 121.290 120.400 0.010 0.000 2.144 19 D HA -0.025 4.625 4.640 0.016 0.000 0.199 19 D C 1.306 177.570 176.300 -0.059 0.000 0.984 19 D CA 0.931 54.883 54.000 -0.080 0.000 0.834 19 D CB -0.382 40.298 40.800 -0.199 0.000 0.955 19 D HN 0.637 nan 8.370 nan 0.000 0.465 20 W N 1.316 122.622 121.300 0.010 0.000 2.436 20 W HA 0.046 4.714 4.660 0.014 0.000 0.284 20 W C 2.477 179.003 176.519 0.012 0.000 1.225 20 W CA 0.723 58.074 57.345 0.011 0.000 1.271 20 W CB -0.091 29.374 29.460 0.008 0.000 1.114 20 W HN -0.085 nan 8.180 nan 0.000 0.559 21 A N 0.879 123.836 122.820 0.228 0.000 1.933 21 A HA -0.193 4.137 4.320 0.016 0.000 0.218 21 A C 1.908 179.557 177.584 0.107 0.000 1.175 21 A CA 1.546 53.666 52.037 0.138 0.000 0.628 21 A CB -0.664 18.392 19.000 0.093 0.000 0.814 21 A HN 0.300 nan 8.150 nan 0.000 0.444 22 R N -0.184 120.367 120.500 0.085 0.000 2.091 22 R HA -0.079 4.271 4.340 0.016 0.000 0.238 22 R C 1.901 178.255 176.300 0.090 0.000 1.136 22 R CA 1.540 57.678 56.100 0.064 0.000 0.959 22 R CB -0.637 29.680 30.300 0.028 0.000 0.856 22 R HN 0.501 nan 8.270 nan 0.000 0.437 23 L N 0.485 121.775 121.223 0.113 0.000 2.265 23 L HA -0.120 4.229 4.340 0.016 0.000 0.215 23 L C 0.494 177.473 176.870 0.182 0.000 1.117 23 L CA 0.671 55.599 54.840 0.148 0.000 0.782 23 L CB -0.500 41.680 42.059 0.202 0.000 0.914 23 L HN 0.139 nan 8.230 nan 0.000 0.441 24 N N 0.115 118.903 118.700 0.147 0.000 2.868 24 N HA -0.017 4.732 4.740 0.016 0.000 0.252 24 N C 1.369 176.904 175.510 0.041 0.000 1.130 24 N CA -0.155 52.941 53.050 0.077 0.000 1.026 24 N CB 0.207 38.721 38.487 0.044 0.000 1.335 24 N HN 0.224 nan 8.380 nan 0.000 0.516 25 H N 0.359 119.453 119.070 0.040 0.000 2.299 25 H HA 0.042 4.607 4.556 0.016 0.000 0.302 25 H C 0.762 176.103 175.328 0.023 0.000 1.078 25 H CA 0.945 57.010 56.048 0.028 0.000 1.323 25 H CB -0.293 29.484 29.762 0.024 0.000 1.381 25 H HN 0.311 nan 8.280 nan 0.000 0.498 37 S N -0.202 115.464 115.700 -0.057 0.000 2.536 37 S HA 0.788 5.267 4.470 0.016 0.000 0.298 37 S C 0.505 175.033 174.600 -0.120 0.000 1.083 37 S CA 0.032 58.193 58.200 -0.066 0.000 0.995 37 S CB 2.361 65.524 63.200 -0.063 0.000 1.058 37 S HN 0.226 nan 8.310 nan 0.000 0.488 38 A N 1.904 124.652 122.820 -0.118 0.000 2.430 38 A HA 0.582 4.912 4.320 0.016 0.000 0.243 38 A C 1.719 179.183 177.584 -0.201 0.000 1.254 38 A CA 0.294 52.190 52.037 -0.235 0.000 0.914 38 A CB -0.933 17.994 19.000 -0.123 0.000 0.998 38 A HN 1.155 nan 8.150 nan 0.000 0.515 39 G N 1.780 110.507 108.800 -0.122 0.000 2.514 39 G HA2 -0.217 3.753 3.960 0.016 0.000 0.217 39 G HA3 -0.217 3.753 3.960 0.016 0.000 0.217 39 G C -0.222 174.614 174.900 -0.107 0.000 1.198 39 G CA 1.537 46.585 45.100 -0.087 0.000 0.780 39 G HN 0.452 nan 8.290 nan 0.000 0.565 40 P HA -0.129 nan 4.420 nan 0.000 0.214 40 P C 2.102 179.312 177.300 -0.150 0.000 1.163 40 P CA 1.554 64.578 63.100 -0.128 0.000 0.889 40 P CB -0.145 31.470 31.700 -0.141 0.000 0.790 41 M N -1.970 117.469 119.600 -0.269 0.000 2.159 41 M HA -0.114 4.376 4.480 0.016 0.000 0.263 41 M C 2.007 178.260 176.300 -0.077 0.000 1.063 41 M CA 1.640 56.774 55.300 -0.276 0.000 1.110 41 M CB -1.013 31.120 32.600 -0.778 0.000 1.374 41 M HN -0.120 nan 8.290 nan 0.000 0.411 42 L N -1.309 119.874 121.223 -0.067 0.000 2.179 42 L HA -0.086 4.264 4.340 0.016 0.000 0.208 42 L C 2.333 179.214 176.870 0.019 0.000 1.096 42 L CA 0.881 55.739 54.840 0.030 0.000 0.779 42 L CB -0.878 41.203 42.059 0.036 0.000 0.922 42 L HN 0.279 nan 8.230 nan 0.000 0.443 43 T N 0.387 114.933 114.554 -0.012 0.000 2.777 43 T HA -0.082 4.278 4.350 0.016 0.000 0.266 43 T C 1.952 176.655 174.700 0.005 0.000 1.040 43 T CA 1.077 63.175 62.100 -0.005 0.000 1.141 43 T CB -0.104 68.752 68.868 -0.019 0.000 0.868 43 T HN 0.188 nan 8.240 nan 0.000 0.444 44 L N 0.472 121.694 121.223 -0.002 0.000 2.217 44 L HA 0.080 4.430 4.340 0.016 0.000 0.211 44 L C 2.406 179.296 176.870 0.033 0.000 1.107 44 L CA 0.698 55.543 54.840 0.008 0.000 0.783 44 L CB -0.555 41.501 42.059 -0.004 0.000 0.919 44 L HN 0.246 nan 8.230 nan 0.000 0.442 45 L N -0.020 121.234 121.223 0.051 0.000 2.005 45 L HA -0.210 4.140 4.340 0.016 0.000 0.207 45 L C 2.516 179.421 176.870 0.059 0.000 1.072 45 L CA 1.385 56.269 54.840 0.073 0.000 0.744 45 L CB -0.091 42.032 42.059 0.106 0.000 0.895 45 L HN 0.125 nan 8.230 nan 0.000 0.433 46 L N -0.548 120.705 121.223 0.050 0.000 2.012 46 L HA -0.275 4.074 4.340 0.016 0.000 0.210 46 L C 2.563 179.461 176.870 0.046 0.000 1.073 46 L CA 1.368 56.235 54.840 0.044 0.000 0.748 46 L CB -0.594 41.486 42.059 0.035 0.000 0.891 46 L HN 0.343 nan 8.230 nan 0.000 0.431 47 L N -0.474 120.773 121.223 0.041 0.000 2.083 47 L HA -0.221 4.128 4.340 0.016 0.000 0.209 47 L C 2.625 179.535 176.870 0.067 0.000 1.083 47 L CA 1.098 55.966 54.840 0.046 0.000 0.752 47 L CB -0.411 41.665 42.059 0.027 0.000 0.899 47 L HN 0.294 nan 8.230 nan 0.000 0.433 48 E N 0.689 120.924 120.200 0.058 0.000 2.072 48 E HA -0.187 4.173 4.350 0.016 0.000 0.191 48 E C 2.273 178.937 176.600 0.106 0.000 0.985 48 E CA 1.332 57.775 56.400 0.072 0.000 0.801 48 E CB 0.057 29.789 29.700 0.055 0.000 0.750 48 E HN 0.260 nan 8.360 nan 0.000 0.452 49 R N 0.173 120.721 120.500 0.080 0.000 2.115 49 R HA -0.014 4.336 4.340 0.016 0.000 0.226 49 R C 2.545 178.887 176.300 0.070 0.000 1.100 49 R CA 0.887 57.029 56.100 0.070 0.000 0.980 49 R CB -0.545 29.786 30.300 0.051 0.000 0.875 49 R HN 0.291 nan 8.270 nan 0.000 0.445 50 L N 0.484 121.753 121.223 0.076 0.000 2.046 50 L HA -0.224 4.125 4.340 0.016 0.000 0.208 50 L C 2.561 179.482 176.870 0.087 0.000 1.077 50 L CA 1.751 56.632 54.840 0.067 0.000 0.747 50 L CB -0.363 41.736 42.059 0.066 0.000 0.896 50 L HN 0.245 nan 8.230 nan 0.000 0.432 51 H N -0.307 118.780 119.070 0.028 0.000 2.352 51 H HA -0.162 4.401 4.556 0.011 0.000 0.299 51 H C 2.054 177.403 175.328 0.036 0.000 1.097 51 H CA 1.959 58.027 56.048 0.034 0.000 1.311 51 H CB 0.044 29.827 29.762 0.035 0.000 1.377 51 H HN 0.405 nan 8.280 nan 0.000 0.504 52 A N 0.843 123.689 122.820 0.044 0.000 1.873 52 A HA -0.017 4.313 4.320 0.016 0.000 0.215 52 A C 2.633 180.188 177.584 -0.050 0.000 1.186 52 A CA 1.617 53.643 52.037 -0.018 0.000 0.616 52 A CB -1.380 17.649 19.000 0.049 0.000 0.823 52 A HN 0.625 nan 8.150 nan 0.000 0.442 53 A N 0.022 122.831 122.820 -0.019 0.000 1.851 53 A HA -0.131 4.198 4.320 0.016 0.000 0.216 53 A C 2.174 179.730 177.584 -0.046 0.000 1.195 53 A CA 1.661 53.684 52.037 -0.024 0.000 0.622 53 A CB -0.839 18.158 19.000 -0.005 0.000 0.831 53 A HN 0.477 nan 8.150 nan 0.000 0.444 54 L N -0.641 120.552 121.223 -0.049 0.000 2.081 54 L HA -0.190 4.159 4.340 0.016 0.000 0.212 54 L C 2.810 179.634 176.870 -0.078 0.000 1.080 54 L CA 1.123 55.932 54.840 -0.053 0.000 0.754 54 L CB -0.866 41.172 42.059 -0.035 0.000 0.893 54 L HN 0.541 nan 8.230 nan 0.000 0.433 55 G N -0.149 108.563 108.800 -0.147 0.000 2.418 55 G HA2 -0.232 3.738 3.960 0.016 0.000 0.217 55 G HA3 -0.232 3.738 3.960 0.016 0.000 0.217 55 G C 1.722 176.577 174.900 -0.076 0.000 1.158 55 G CA 0.487 45.510 45.100 -0.129 0.000 0.771 55 G HN 0.315 nan 8.290 nan 0.000 0.545 56 R N -0.047 120.406 120.500 -0.079 0.000 2.075 56 R HA -0.006 4.343 4.340 0.016 0.000 0.232 56 R C 2.443 178.679 176.300 -0.107 0.000 1.126 56 R CA 1.262 57.312 56.100 -0.085 0.000 0.963 56 R CB -0.248 30.014 30.300 -0.064 0.000 0.858 56 R HN 0.257 nan 8.270 nan 0.000 0.435 57 E N 0.959 121.107 120.200 -0.086 0.000 2.072 57 E HA -0.118 4.241 4.350 0.016 0.000 0.191 57 E C 1.700 178.236 176.600 -0.107 0.000 0.985 57 E CA 0.959 57.305 56.400 -0.089 0.000 0.801 57 E CB -0.066 29.596 29.700 -0.064 0.000 0.750 57 E HN 0.086 nan 8.360 nan 0.000 0.452 58 I N 1.340 121.871 120.570 -0.066 0.000 2.315 58 I HA -0.220 3.959 4.170 0.016 0.000 0.248 58 I C 2.116 178.136 176.117 -0.161 0.000 1.117 58 I CA 1.468 62.764 61.300 -0.007 0.000 1.404 58 I CB -0.496 37.600 38.000 0.159 0.000 1.071 58 I HN 0.280 nan 8.210 nan 0.000 0.419 59 E N 0.280 120.280 120.200 -0.334 0.000 2.268 59 E HA -0.227 4.133 4.350 0.016 0.000 0.195 59 E C 2.206 178.237 176.600 -0.949 0.000 0.995 59 E CA 0.786 56.561 56.400 -1.042 0.000 0.836 59 E CB -0.359 28.975 29.700 -0.610 0.000 0.763 59 E HN 0.375 nan 8.360 nan 0.000 0.491 60 R N 0.508 120.719 120.500 -0.481 0.000 2.117 60 R HA -0.120 4.229 4.340 0.016 0.000 0.243 60 R C 2.524 178.614 176.300 -0.349 0.000 1.143 60 R CA 2.068 57.963 56.100 -0.342 0.000 0.968 60 R CB -0.545 29.628 30.300 -0.212 0.000 0.863 60 R HN 0.477 nan 8.270 nan 0.000 0.444 61 T N -2.078 112.252 114.554 -0.373 0.000 3.085 61 T HA -0.091 4.269 4.350 0.016 0.000 0.263 61 T C 1.299 175.777 174.700 -0.370 0.000 1.127 61 T CA 0.792 62.702 62.100 -0.316 0.000 1.103 61 T CB -0.037 68.690 68.868 -0.236 0.000 0.921 61 T HN 0.531 nan 8.240 nan 0.000 0.510 62 Y N -1.444 118.600 120.300 -0.426 0.000 2.499 62 Y HA 0.810 5.369 4.550 0.015 0.000 0.253 62 Y C 2.052 177.814 175.900 -0.230 0.000 1.105 62 Y CA -0.853 56.986 58.100 -0.436 0.000 1.240 62 Y CB -0.433 37.589 38.460 -0.730 0.000 1.289 62 Y HN 0.131 nan 8.280 nan 0.000 0.534 63 A N 2.051 124.625 122.820 -0.411 0.000 1.858 63 A HA -0.030 4.300 4.320 0.016 0.000 0.216 63 A C 2.466 180.005 177.584 -0.074 0.000 1.190 63 A CA 2.509 54.423 52.037 -0.205 0.000 0.617 63 A CB -1.363 17.468 19.000 -0.281 0.000 0.827 63 A HN 0.708 nan 8.150 nan 0.000 0.443 64 A N -0.621 122.140 122.820 -0.098 0.000 1.997 64 A HA -0.141 4.189 4.320 0.016 0.000 0.221 64 A C 2.236 179.815 177.584 -0.008 0.000 1.172 64 A CA 2.183 54.191 52.037 -0.049 0.000 0.645 64 A CB -0.787 18.181 19.000 -0.053 0.000 0.813 64 A HN 0.465 nan 8.150 nan 0.000 0.454 65 S N -1.795 113.909 115.700 0.006 0.000 2.603 65 S HA 0.350 4.830 4.470 0.016 0.000 0.220 65 S C 1.358 175.993 174.600 0.057 0.000 0.967 65 S CA 0.839 59.063 58.200 0.040 0.000 0.920 65 S CB -0.072 63.157 63.200 0.048 0.000 0.773 65 S HN 1.691 nan 8.310 nan 0.000 0.529 66 G N 1.180 110.016 108.800 0.061 0.000 2.136 66 G HA2 -0.225 3.745 3.960 0.016 0.000 0.242 66 G HA3 -0.225 3.745 3.960 0.016 0.000 0.242 66 G C -0.128 174.828 174.900 0.094 0.000 0.989 66 G CA -0.048 45.092 45.100 0.066 0.000 0.682 66 G HN 0.448 nan 8.290 nan 0.000 0.522 67 L N 0.463 121.779 121.223 0.155 0.000 2.334 67 L HA 0.547 4.896 4.340 0.016 0.000 0.272 67 L C 0.831 177.846 176.870 0.242 0.000 1.020 67 L CA -0.940 53.977 54.840 0.128 0.000 0.812 67 L CB 1.497 43.578 42.059 0.038 0.000 1.264 67 L HN 0.496 nan 8.230 nan 0.000 0.439 68 N N 0.541 119.308 118.700 0.112 0.000 2.604 68 N HA 0.518 5.267 4.740 0.016 0.000 0.297 68 N C 0.699 176.190 175.510 -0.031 0.000 1.266 68 N CA -0.371 52.809 53.050 0.217 0.000 0.961 68 N CB 1.324 39.887 38.487 0.126 0.000 1.166 68 N HN 0.559 nan 8.380 nan 0.000 0.601 69 A N 0.088 122.992 122.820 0.140 0.000 1.877 69 A HA -0.093 4.236 4.320 0.016 0.000 0.216 69 A C 2.320 179.904 177.584 0.001 0.000 1.186 69 A CA 1.976 54.061 52.037 0.081 0.000 0.620 69 A CB -1.593 17.529 19.000 0.202 0.000 0.822 69 A HN 0.798 nan 8.150 nan 0.000 0.443 70 A N -0.612 122.221 122.820 0.022 0.000 1.940 70 A HA 0.087 4.417 4.320 0.016 0.000 0.219 70 A C 2.366 179.930 177.584 -0.033 0.000 1.176 70 A CA 2.042 54.081 52.037 0.003 0.000 0.631 70 A CB -1.294 17.717 19.000 0.019 0.000 0.814 70 A HN 0.727 nan 8.150 nan 0.000 0.446 71 G N -1.627 107.149 108.800 -0.040 0.000 2.394 71 G HA2 -0.246 3.724 3.960 0.016 0.000 0.214 71 G HA3 -0.246 3.724 3.960 0.016 0.000 0.214 71 G C 1.532 176.397 174.900 -0.058 0.000 1.176 71 G CA 0.785 45.861 45.100 -0.041 0.000 0.786 71 G HN 0.700 nan 8.290 nan 0.000 0.533 72 W N 1.535 122.605 121.300 -0.384 0.000 2.335 72 W HA -0.177 4.488 4.660 0.009 0.000 0.311 72 W C 1.941 178.287 176.519 -0.289 0.000 1.213 72 W CA 1.632 58.703 57.345 -0.456 0.000 1.274 72 W CB -0.153 28.767 29.460 -0.900 0.000 1.148 72 W HN 0.331 nan 8.180 nan 0.000 0.498 73 D N 0.744 120.957 120.400 -0.311 0.000 2.104 73 D HA -0.282 4.367 4.640 0.016 0.000 0.194 73 D C 2.366 178.476 176.300 -0.316 0.000 0.994 73 D CA 2.222 56.012 54.000 -0.350 0.000 0.830 73 D CB -0.714 40.007 40.800 -0.131 0.000 0.959 73 D HN 0.241 nan 8.370 nan 0.000 0.452 74 L N -0.189 120.912 121.223 -0.203 0.000 1.989 74 L HA -0.151 4.199 4.340 0.016 0.000 0.211 74 L C 2.435 179.192 176.870 -0.188 0.000 1.071 74 L CA 1.164 55.913 54.840 -0.152 0.000 0.749 74 L CB -0.272 41.733 42.059 -0.090 0.000 0.890 74 L HN 0.172 nan 8.230 nan 0.000 0.431 75 L N -0.855 120.235 121.223 -0.222 0.000 1.989 75 L HA -0.275 4.074 4.340 0.016 0.000 0.211 75 L C 2.570 179.251 176.870 -0.315 0.000 1.071 75 L CA 1.256 55.968 54.840 -0.213 0.000 0.749 75 L CB -0.746 41.212 42.059 -0.168 0.000 0.890 75 L HN 0.350 nan 8.230 nan 0.000 0.431 76 L N -0.598 120.239 121.223 -0.644 0.000 2.083 76 L HA -0.164 4.185 4.340 0.016 0.000 0.209 76 L C 2.451 179.149 176.870 -0.287 0.000 1.083 76 L CA 1.949 56.400 54.840 -0.649 0.000 0.752 76 L CB -0.670 40.709 42.059 -1.133 0.000 0.899 76 L HN 0.149 nan 8.230 nan 0.000 0.433 77 T N -0.317 114.083 114.554 -0.256 0.000 2.746 77 T HA -0.151 4.209 4.350 0.016 0.000 0.267 77 T C 1.939 176.592 174.700 -0.080 0.000 1.039 77 T CA 1.728 63.745 62.100 -0.139 0.000 1.142 77 T CB -0.260 68.534 68.868 -0.123 0.000 0.866 77 T HN 0.286 nan 8.240 nan 0.000 0.444 78 L N -0.579 120.600 121.223 -0.074 0.000 2.027 78 L HA -0.080 4.270 4.340 0.016 0.000 0.206 78 L C 2.340 179.205 176.870 -0.008 0.000 1.074 78 L CA 1.498 56.315 54.840 -0.038 0.000 0.745 78 L CB -0.605 41.436 42.059 -0.030 0.000 0.898 78 L HN 0.234 nan 8.230 nan 0.000 0.433 79 Y N 1.470 121.694 120.300 -0.126 0.000 2.114 79 Y HA -0.351 4.209 4.550 0.016 0.000 0.282 79 Y C 2.882 178.735 175.900 -0.078 0.000 1.165 79 Y CA 2.371 60.411 58.100 -0.100 0.000 1.148 79 Y CB -0.093 38.287 38.460 -0.133 0.000 0.972 79 Y HN 0.154 nan 8.280 nan 0.000 0.504 80 R N -2.028 118.512 120.500 0.067 0.000 2.112 80 R HA 0.118 4.468 4.340 0.016 0.000 0.216 80 R C 1.611 177.889 176.300 -0.037 0.000 1.080 80 R CA 1.520 57.626 56.100 0.010 0.000 0.996 80 R CB -0.447 29.878 30.300 0.041 0.000 0.902 80 R HN 0.069 nan 8.270 nan 0.000 0.449 81 S N -0.050 115.626 115.700 -0.039 0.000 2.559 81 S HA 0.386 4.866 4.470 0.016 0.000 0.226 81 S C 0.197 174.770 174.600 -0.045 0.000 1.000 81 S CA -0.155 58.021 58.200 -0.040 0.000 0.948 81 S CB 1.290 64.470 63.200 -0.033 0.000 0.870 81 S HN 0.473 nan 8.310 nan 0.000 0.497 82 A N 4.072 126.860 122.820 -0.054 0.000 2.320 82 A HA 0.610 4.940 4.320 0.016 0.000 0.287 82 A C -2.094 175.457 177.584 -0.055 0.000 1.181 82 A CA -1.404 50.603 52.037 -0.049 0.000 0.831 82 A CB 0.007 18.979 19.000 -0.046 0.000 1.102 82 A HN 0.146 nan 8.150 nan 0.000 0.513 83 P HA 0.227 nan 4.420 nan 0.000 0.275 83 P C -2.124 175.150 177.300 -0.043 0.000 1.266 83 P CA -1.238 61.837 63.100 -0.043 0.000 0.793 83 P CB -0.047 31.634 31.700 -0.032 0.000 1.074 84 P HA -0.230 nan 4.420 nan 0.000 0.217 84 P C 1.564 178.847 177.300 -0.028 0.000 1.151 84 P CA 1.808 64.886 63.100 -0.037 0.000 0.849 84 P CB -0.126 31.555 31.700 -0.032 0.000 0.787 85 E N -0.529 119.657 120.200 -0.024 0.000 2.112 85 E HA 0.099 4.458 4.350 0.016 0.000 0.190 85 E C 0.999 177.587 176.600 -0.020 0.000 0.979 85 E CA 1.114 57.503 56.400 -0.019 0.000 0.814 85 E CB -0.376 29.314 29.700 -0.017 0.000 0.762 85 E HN 0.193 nan 8.360 nan 0.000 0.460 86 G N 0.289 109.075 108.800 -0.024 0.000 2.343 86 G HA2 0.106 4.076 3.960 0.016 0.000 0.465 86 G HA3 0.106 4.076 3.960 0.016 0.000 0.465 86 G C -1.479 173.407 174.900 -0.023 0.000 1.282 86 G CA -0.524 44.562 45.100 -0.024 0.000 0.996 86 G HN 0.117 nan 8.290 nan 0.000 0.521 87 L N 0.458 121.667 121.223 -0.023 0.000 2.329 87 L HA 0.581 4.930 4.340 0.016 0.000 0.279 87 L C 0.958 177.817 176.870 -0.019 0.000 1.014 87 L CA -0.956 53.870 54.840 -0.022 0.000 0.814 87 L CB 1.790 43.834 42.059 -0.026 0.000 1.257 87 L HN 0.528 nan 8.230 nan 0.000 0.424 88 R N 2.905 123.395 120.500 -0.016 0.000 2.491 88 R HA 0.109 4.459 4.340 0.016 0.000 0.283 88 R C -1.600 174.691 176.300 -0.014 0.000 1.072 88 R CA -1.535 54.557 56.100 -0.014 0.000 1.048 88 R CB 0.400 30.693 30.300 -0.012 0.000 0.983 88 R HN 0.338 nan 8.270 nan 0.000 0.450 89 P HA -0.256 nan 4.420 nan 0.000 0.219 89 P C 0.712 178.005 177.300 -0.013 0.000 1.149 89 P CA 1.536 64.628 63.100 -0.013 0.000 0.835 89 P CB 0.261 31.955 31.700 -0.010 0.000 0.778 90 T N -0.375 114.172 114.554 -0.011 0.000 2.684 90 T HA -0.140 4.220 4.350 0.016 0.000 0.253 90 T C 1.737 176.429 174.700 -0.013 0.000 1.057 90 T CA 1.542 63.635 62.100 -0.011 0.000 1.162 90 T CB -0.792 68.071 68.868 -0.009 0.000 0.868 90 T HN 0.426 nan 8.240 nan 0.000 0.409 91 E N 1.462 121.654 120.200 -0.013 0.000 2.267 91 E HA -0.103 4.257 4.350 0.016 0.000 0.197 91 E C 2.226 178.815 176.600 -0.019 0.000 0.998 91 E CA 0.765 57.156 56.400 -0.015 0.000 0.830 91 E CB -0.528 29.162 29.700 -0.015 0.000 0.751 91 E HN 0.409 nan 8.360 nan 0.000 0.491 92 L N 0.854 122.064 121.223 -0.021 0.000 2.056 92 L HA -0.144 4.206 4.340 0.016 0.000 0.207 92 L C 2.201 179.055 176.870 -0.027 0.000 1.078 92 L CA 1.495 56.319 54.840 -0.026 0.000 0.749 92 L CB -0.125 41.918 42.059 -0.026 0.000 0.901 92 L HN 0.179 nan 8.230 nan 0.000 0.433 93 S N -0.235 115.453 115.700 -0.021 0.000 2.406 93 S HA -0.056 4.424 4.470 0.016 0.000 0.228 93 S C 1.995 176.586 174.600 -0.016 0.000 1.020 93 S CA 0.906 59.095 58.200 -0.018 0.000 0.965 93 S CB -0.163 63.030 63.200 -0.013 0.000 0.798 93 S HN 0.576 nan 8.310 nan 0.000 0.488 94 A N 0.942 123.753 122.820 -0.015 0.000 2.067 94 A HA 0.126 4.456 4.320 0.016 0.000 0.219 94 A C 1.850 179.425 177.584 -0.014 0.000 1.158 94 A CA 0.927 52.956 52.037 -0.012 0.000 0.661 94 A CB -0.404 18.589 19.000 -0.011 0.000 0.801 94 A HN 0.473 nan 8.150 nan 0.000 0.452 95 L N -1.229 119.982 121.223 -0.020 0.000 2.585 95 L HA 0.272 4.622 4.340 0.016 0.000 0.226 95 L C 1.164 178.015 176.870 -0.031 0.000 1.113 95 L CA -0.001 54.825 54.840 -0.023 0.000 0.876 95 L CB 0.007 42.049 42.059 -0.027 0.000 1.072 95 L HN 0.348 nan 8.230 nan 0.000 0.468 96 A N -0.290 122.511 122.820 -0.033 0.000 2.293 96 A HA 0.631 4.961 4.320 0.016 0.000 0.302 96 A C 1.144 178.714 177.584 -0.023 0.000 1.119 96 A CA 0.298 52.309 52.037 -0.043 0.000 0.823 96 A CB 1.013 19.984 19.000 -0.049 0.000 1.097 96 A HN 0.188 nan 8.150 nan 0.000 0.491 97 A N 1.932 124.739 122.820 -0.022 0.000 1.872 97 A HA 0.181 4.510 4.320 0.016 0.000 0.214 97 A C 0.864 178.462 177.584 0.023 0.000 1.187 97 A CA 0.865 52.908 52.037 0.010 0.000 0.614 97 A CB -0.464 18.553 19.000 0.028 0.000 0.826 97 A HN 0.732 nan 8.150 nan 0.000 0.442 98 I N 0.133 120.714 120.570 0.019 0.000 2.428 98 I HA 0.366 4.546 4.170 0.016 0.000 0.289 98 I C 0.056 176.181 176.117 0.015 0.000 1.019 98 I CA -0.095 61.224 61.300 0.032 0.000 1.351 98 I CB 1.556 39.582 38.000 0.043 0.000 1.412 98 I HN 0.144 nan 8.210 nan 0.000 0.513 99 S N 3.704 119.415 115.700 0.018 0.000 2.603 99 S HA 0.845 5.325 4.470 0.016 0.000 0.274 99 S C -0.529 174.078 174.600 0.011 0.000 1.168 99 S CA 0.035 58.241 58.200 0.009 0.000 0.963 99 S CB 1.334 64.536 63.200 0.003 0.000 1.078 99 S HN 1.102 nan 8.310 nan 0.000 0.477 100 G N 4.543 113.350 108.800 0.010 0.000 2.352 100 G HA2 0.210 4.180 3.960 0.016 0.000 0.283 100 G HA3 0.210 4.180 3.960 0.016 0.000 0.283 100 G C -2.874 172.034 174.900 0.014 0.000 1.308 100 G CA -0.442 44.664 45.100 0.011 0.000 0.892 100 G HN 0.413 nan 8.290 nan 0.000 0.504 101 P HA 0.029 nan 4.420 nan 0.000 0.223 101 P C 1.785 179.098 177.300 0.021 0.000 1.144 101 P CA 1.889 64.999 63.100 0.016 0.000 0.783 101 P CB 0.103 31.813 31.700 0.017 0.000 0.771 102 S N -1.437 114.280 115.700 0.028 0.000 2.428 102 S HA -0.078 4.402 4.470 0.016 0.000 0.230 102 S C 1.579 176.195 174.600 0.026 0.000 1.014 102 S CA 1.587 59.808 58.200 0.035 0.000 0.957 102 S CB -1.069 62.161 63.200 0.050 0.000 0.784 102 S HN 0.342 nan 8.310 nan 0.000 0.499 103 T N -1.019 113.546 114.554 0.019 0.000 3.258 103 T HA 0.324 4.684 4.350 0.016 0.000 0.263 103 T C 1.100 175.804 174.700 0.007 0.000 0.983 103 T CA 0.082 62.188 62.100 0.009 0.000 0.907 103 T CB 0.320 69.191 68.868 0.003 0.000 1.096 103 T HN 0.115 nan 8.240 nan 0.000 0.556 104 S N 1.438 117.144 115.700 0.010 0.000 2.461 104 S HA 0.047 4.527 4.470 0.016 0.000 0.228 104 S C 1.418 176.022 174.600 0.007 0.000 1.005 104 S CA 0.777 58.982 58.200 0.008 0.000 0.942 104 S CB -0.263 62.943 63.200 0.010 0.000 0.776 104 S HN 0.637 nan 8.310 nan 0.000 0.514 105 N N 0.168 118.873 118.700 0.008 0.000 2.217 105 N HA 0.181 4.930 4.740 0.016 0.000 0.239 105 N C 1.157 176.671 175.510 0.006 0.000 1.330 105 N CA -0.199 52.855 53.050 0.007 0.000 0.838 105 N CB 0.215 38.707 38.487 0.009 0.000 1.287 105 N HN 0.394 nan 8.380 nan 0.000 0.498 106 R N 0.223 120.725 120.500 0.003 0.000 2.096 106 R HA -0.035 4.315 4.340 0.016 0.000 0.235 106 R C 1.187 177.484 176.300 -0.004 0.000 1.127 106 R CA 1.121 57.220 56.100 -0.001 0.000 0.968 106 R CB -0.573 29.722 30.300 -0.008 0.000 0.861 106 R HN 0.231 nan 8.270 nan 0.000 0.440 107 I N 1.470 122.037 120.570 -0.005 0.000 2.133 107 I HA -0.231 3.949 4.170 0.016 0.000 0.238 107 I C 2.535 178.652 176.117 -0.001 0.000 1.074 107 I CA 1.196 62.492 61.300 -0.006 0.000 1.342 107 I CB -0.317 37.679 38.000 -0.007 0.000 1.053 107 I HN -0.036 nan 8.210 nan 0.000 0.404 108 V N 0.990 120.905 119.914 0.001 0.000 2.317 108 V HA -0.347 3.783 4.120 0.016 0.000 0.251 108 V C 2.622 178.720 176.094 0.005 0.000 1.065 108 V CA 2.142 64.444 62.300 0.003 0.000 1.049 108 V CB -0.972 30.853 31.823 0.004 0.000 0.651 108 V HN 0.432 nan 8.190 nan 0.000 0.450 109 R N -0.205 120.299 120.500 0.007 0.000 2.073 109 R HA -0.137 4.212 4.340 0.016 0.000 0.234 109 R C 2.318 178.625 176.300 0.010 0.000 1.134 109 R CA 1.758 57.864 56.100 0.010 0.000 0.952 109 R CB -0.292 30.015 30.300 0.011 0.000 0.850 109 R HN 0.476 nan 8.270 nan 0.000 0.433 110 L N 0.638 121.866 121.223 0.007 0.000 2.093 110 L HA -0.185 4.165 4.340 0.016 0.000 0.208 110 L C 2.372 179.247 176.870 0.009 0.000 1.085 110 L CA 0.450 55.295 54.840 0.008 0.000 0.755 110 L CB -0.386 41.674 42.059 0.001 0.000 0.904 110 L HN 0.239 nan 8.230 nan 0.000 0.435 111 L N -0.133 121.094 121.223 0.006 0.000 2.042 111 L HA -0.208 4.142 4.340 0.016 0.000 0.210 111 L C 2.563 179.438 176.870 0.009 0.000 1.076 111 L CA 1.700 56.543 54.840 0.006 0.000 0.749 111 L CB -1.187 40.875 42.059 0.004 0.000 0.893 111 L HN 0.253 nan 8.230 nan 0.000 0.432 112 E N -0.176 120.030 120.200 0.010 0.000 2.265 112 E HA -0.142 4.218 4.350 0.016 0.000 0.196 112 E C 1.940 178.549 176.600 0.014 0.000 0.996 112 E CA 0.803 57.210 56.400 0.011 0.000 0.832 112 E CB -0.095 29.611 29.700 0.011 0.000 0.756 112 E HN 0.393 nan 8.360 nan 0.000 0.491 113 K N -0.870 119.540 120.400 0.017 0.000 2.374 113 K HA 0.170 4.500 4.320 0.016 0.000 0.196 113 K C 0.576 177.188 176.600 0.021 0.000 1.023 113 K CA 0.471 56.771 56.287 0.021 0.000 1.103 113 K CB 0.614 33.130 32.500 0.026 0.000 0.848 113 K HN 0.162 nan 8.250 nan 0.000 0.528 114 G N 2.128 110.939 108.800 0.018 0.000 2.295 114 G HA2 -0.244 3.725 3.960 0.016 0.000 0.287 114 G HA3 -0.244 3.725 3.960 0.016 0.000 0.287 114 G C 0.410 175.324 174.900 0.023 0.000 1.055 114 G CA 0.098 45.209 45.100 0.018 0.000 0.922 114 G HN 0.285 nan 8.290 nan 0.000 0.503 115 L N -1.109 120.128 121.223 0.023 0.000 2.575 115 L HA 0.440 4.790 4.340 0.016 0.000 0.228 115 L C 1.588 178.472 176.870 0.023 0.000 1.075 115 L CA 0.588 55.446 54.840 0.030 0.000 0.867 115 L CB -0.069 42.010 42.059 0.033 0.000 1.097 115 L HN 0.616 nan 8.230 nan 0.000 0.485 116 I N -2.408 118.171 120.570 0.014 0.000 3.264 116 I HA 0.637 4.817 4.170 0.016 0.000 0.315 116 I C -1.096 175.025 176.117 0.006 0.000 1.154 116 I CA -0.712 60.592 61.300 0.007 0.000 0.962 116 I CB 2.370 40.369 38.000 -0.001 0.000 1.265 116 I HN -0.015 nan 8.210 nan 0.000 0.463 117 E N 1.019 121.220 120.200 0.002 0.000 2.445 117 E HA 0.554 4.914 4.350 0.016 0.000 0.279 117 E C -1.431 175.168 176.600 -0.002 0.000 1.018 117 E CA -1.195 55.206 56.400 0.001 0.000 0.816 117 E CB 1.725 31.427 29.700 0.003 0.000 1.356 117 E HN 0.458 nan 8.360 nan 0.000 0.462 118 R N 0.337 120.836 120.500 -0.002 0.000 2.608 118 R HA 0.548 4.897 4.340 0.016 0.000 0.255 118 R C -0.188 176.109 176.300 -0.004 0.000 1.086 118 R CA -0.743 55.355 56.100 -0.003 0.000 1.125 118 R CB 0.826 31.124 30.300 -0.003 0.000 1.193 118 R HN 0.657 nan 8.270 nan 0.000 0.553 119 R N 0.717 121.214 120.500 -0.005 0.000 2.747 119 R HA 0.097 4.447 4.340 0.016 0.000 0.200 119 R C -0.576 175.721 176.300 -0.006 0.000 1.438 119 R CA -0.137 55.960 56.100 -0.006 0.000 1.334 119 R CB 0.871 31.167 30.300 -0.007 0.000 1.523 119 R HN 0.550 nan 8.270 nan 0.000 0.741 129 S N -0.923 114.772 115.700 -0.009 0.000 2.602 129 S HA 0.561 5.041 4.470 0.016 0.000 0.301 129 S C -2.105 172.489 174.600 -0.011 0.000 1.091 129 S CA -0.451 57.743 58.200 -0.011 0.000 0.895 129 S CB 0.404 63.597 63.200 -0.011 0.000 1.090 129 S HN 1.082 nan 8.310 nan 0.000 0.449 130 I N 4.696 125.258 120.570 -0.013 0.000 2.648 130 I HA 0.789 4.969 4.170 0.016 0.000 0.304 130 I C 0.208 176.316 176.117 -0.016 0.000 1.009 130 I CA -0.264 61.028 61.300 -0.013 0.000 1.114 130 I CB 1.907 39.898 38.000 -0.015 0.000 1.293 130 I HN 0.817 nan 8.210 nan 0.000 0.449 131 R N 4.175 124.667 120.500 -0.013 0.000 2.712 131 R HA 0.631 4.980 4.340 0.016 0.000 0.272 131 R C -1.862 174.436 176.300 -0.004 0.000 1.032 131 R CA -1.028 55.064 56.100 -0.013 0.000 0.874 131 R CB 0.768 31.058 30.300 -0.015 0.000 1.256 131 R HN 0.366 nan 8.270 nan 0.000 0.468 132 L N 1.511 122.736 121.223 0.003 0.000 2.452 132 L HA 0.297 4.647 4.340 0.016 0.000 0.267 132 L C 0.830 177.712 176.870 0.020 0.000 1.188 132 L CA -0.182 54.671 54.840 0.021 0.000 0.821 132 L CB 0.995 43.084 42.059 0.050 0.000 1.102 132 L HN 0.890 nan 8.230 nan 0.000 0.470 133 T N -1.646 112.924 114.554 0.027 0.000 2.912 133 T HA 0.329 4.689 4.350 0.016 0.000 0.280 133 T C -1.950 172.771 174.700 0.035 0.000 0.989 133 T CA -1.899 60.215 62.100 0.024 0.000 0.995 133 T CB 1.533 70.414 68.868 0.022 0.000 1.077 133 T HN 0.302 nan 8.240 nan 0.000 0.531 134 P HA -0.200 nan 4.420 nan 0.000 0.216 134 P C 1.750 179.081 177.300 0.050 0.000 1.154 134 P CA 1.584 64.706 63.100 0.037 0.000 0.865 134 P CB -0.036 31.680 31.700 0.027 0.000 0.789 135 Q N -1.544 118.283 119.800 0.046 0.000 2.137 135 Q HA -0.006 4.344 4.340 0.016 0.000 0.198 135 Q C 2.323 178.365 176.000 0.069 0.000 0.960 135 Q CA 1.528 57.363 55.803 0.053 0.000 0.847 135 Q CB -1.610 27.153 28.738 0.042 0.000 0.915 135 Q HN 0.098 nan 8.270 nan 0.000 0.448 136 G N 2.114 110.952 108.800 0.063 0.000 2.469 136 G HA2 -0.350 3.620 3.960 0.016 0.000 0.219 136 G HA3 -0.350 3.620 3.960 0.016 0.000 0.219 136 G C 1.619 176.580 174.900 0.102 0.000 1.150 136 G CA 1.036 46.179 45.100 0.071 0.000 0.763 136 G HN 0.403 nan 8.290 nan 0.000 0.561 137 R N 0.619 121.194 120.500 0.125 0.000 2.090 137 R HA 0.190 4.540 4.340 0.016 0.000 0.228 137 R C 2.771 179.192 176.300 0.201 0.000 1.110 137 R CA 1.337 57.565 56.100 0.214 0.000 0.973 137 R CB -0.436 29.970 30.300 0.175 0.000 0.869 137 R HN 0.247 nan 8.270 nan 0.000 0.440 138 A N 1.757 124.658 122.820 0.135 0.000 1.902 138 A HA -0.163 4.167 4.320 0.016 0.000 0.217 138 A C 2.071 179.734 177.584 0.132 0.000 1.181 138 A CA 1.253 53.362 52.037 0.120 0.000 0.623 138 A CB -0.611 18.438 19.000 0.080 0.000 0.818 138 A HN 0.384 nan 8.150 nan 0.000 0.443 139 L N 0.134 121.431 121.223 0.123 0.000 1.989 139 L HA -0.128 4.222 4.340 0.016 0.000 0.211 139 L C 2.414 179.364 176.870 0.133 0.000 1.071 139 L CA 2.181 57.108 54.840 0.145 0.000 0.749 139 L CB -0.779 41.358 42.059 0.131 0.000 0.890 139 L HN 0.161 nan 8.230 nan 0.000 0.431 140 V N -0.516 119.439 119.914 0.068 0.000 2.332 140 V HA -0.322 3.808 4.120 0.016 0.000 0.248 140 V C 2.479 178.444 176.094 -0.215 0.000 1.055 140 V CA 2.202 64.446 62.300 -0.093 0.000 1.038 140 V CB -1.239 30.297 31.823 -0.477 0.000 0.651 140 V HN 0.579 nan 8.190 nan 0.000 0.450 141 T N -0.963 113.531 114.554 -0.101 0.000 2.720 141 T HA -0.260 4.100 4.350 0.016 0.000 0.268 141 T C 1.904 176.662 174.700 0.096 0.000 1.037 141 T CA 2.105 64.225 62.100 0.033 0.000 1.144 141 T CB -0.376 68.604 68.868 0.186 0.000 0.864 141 T HN 0.699 nan 8.240 nan 0.000 0.444 142 H N 0.880 119.965 119.070 0.024 0.000 2.395 142 H HA 0.176 4.742 4.556 0.016 0.000 0.299 142 H C 1.904 177.245 175.328 0.021 0.000 1.070 142 H CA 1.101 57.165 56.048 0.027 0.000 1.356 142 H CB -0.464 29.314 29.762 0.025 0.000 1.401 142 H HN 0.281 nan 8.280 nan 0.000 0.524 143 L N -0.728 120.394 121.223 -0.170 0.000 2.127 143 L HA -0.055 4.294 4.340 0.016 0.000 0.203 143 L C 2.324 179.168 176.870 -0.043 0.000 1.080 143 L CA 0.523 55.225 54.840 -0.230 0.000 0.768 143 L CB -0.472 41.467 42.059 -0.201 0.000 0.924 143 L HN 0.248 nan 8.230 nan 0.000 0.444 144 L N 1.233 122.502 121.223 0.077 0.000 2.085 144 L HA -0.207 4.143 4.340 0.016 0.000 0.218 144 L C -0.453 176.491 176.870 0.124 0.000 1.080 144 L CA 2.447 57.370 54.840 0.138 0.000 0.776 144 L CB -1.582 40.476 42.059 -0.002 0.000 0.891 144 L HN 0.101 nan 8.230 nan 0.000 0.437 145 P HA -0.109 nan 4.420 nan 0.000 0.217 145 P C 1.501 178.816 177.300 0.024 0.000 1.150 145 P CA 1.947 65.074 63.100 0.044 0.000 0.832 145 P CB -0.170 31.548 31.700 0.031 0.000 0.787 146 A N -1.178 121.635 122.820 -0.012 0.000 1.968 146 A HA -0.202 4.128 4.320 0.016 0.000 0.217 146 A C 2.209 179.792 177.584 -0.001 0.000 1.169 146 A CA 1.669 53.681 52.037 -0.040 0.000 0.638 146 A CB -1.617 17.315 19.000 -0.113 0.000 0.812 146 A HN 0.212 nan 8.150 nan 0.000 0.446 147 H N -0.015 119.044 119.070 -0.019 0.000 2.333 147 H HA 0.078 4.644 4.556 0.017 0.000 0.302 147 H C 1.686 177.060 175.328 0.076 0.000 1.075 147 H CA 1.743 57.828 56.048 0.061 0.000 1.348 147 H CB -0.256 29.670 29.762 0.272 0.000 1.393 147 H HN 0.326 nan 8.280 nan 0.000 0.509 148 L N -0.192 121.069 121.223 0.063 0.000 2.131 148 L HA -0.146 4.204 4.340 0.016 0.000 0.210 148 L C 2.731 179.568 176.870 -0.054 0.000 1.092 148 L CA 0.897 55.735 54.840 -0.004 0.000 0.759 148 L CB -0.599 41.500 42.059 0.067 0.000 0.903 148 L HN 0.454 nan 8.230 nan 0.000 0.435 149 A N -0.275 122.520 122.820 -0.042 0.000 1.840 149 A HA -0.170 4.159 4.320 0.016 0.000 0.214 149 A C 2.368 179.908 177.584 -0.074 0.000 1.198 149 A CA 2.153 54.163 52.037 -0.045 0.000 0.608 149 A CB -0.957 18.022 19.000 -0.034 0.000 0.839 149 A HN 0.321 nan 8.150 nan 0.000 0.443 150 T N 0.035 114.529 114.554 -0.100 0.000 2.684 150 T HA -0.157 4.202 4.350 0.016 0.000 0.267 150 T C 2.001 176.625 174.700 -0.127 0.000 1.036 150 T CA 2.062 64.097 62.100 -0.110 0.000 1.148 150 T CB -0.725 68.072 68.868 -0.118 0.000 0.863 150 T HN 0.538 nan 8.240 nan 0.000 0.436 151 T N 2.099 116.526 114.554 -0.212 0.000 2.699 151 T HA -0.156 4.204 4.350 0.016 0.000 0.268 151 T C 2.174 176.821 174.700 -0.089 0.000 1.036 151 T CA 1.143 63.132 62.100 -0.185 0.000 1.147 151 T CB -0.236 68.474 68.868 -0.263 0.000 0.862 151 T HN 0.358 nan 8.240 nan 0.000 0.446 152 Q N 0.375 120.131 119.800 -0.073 0.000 2.020 152 Q HA 0.007 4.356 4.340 0.016 0.000 0.198 152 Q C 2.530 178.509 176.000 -0.034 0.000 0.974 152 Q CA 1.104 56.883 55.803 -0.040 0.000 0.829 152 Q CB -0.356 28.364 28.738 -0.029 0.000 0.894 152 Q HN 0.474 nan 8.270 nan 0.000 0.433 153 R N 0.405 120.880 120.500 -0.041 0.000 2.097 153 R HA -0.151 4.199 4.340 0.016 0.000 0.236 153 R C 2.283 178.564 176.300 -0.030 0.000 1.135 153 R CA 1.601 57.681 56.100 -0.034 0.000 0.934 153 R CB -0.550 29.725 30.300 -0.041 0.000 0.846 153 R HN 0.074 nan 8.270 nan 0.000 0.431 154 V N 0.781 120.672 119.914 -0.037 0.000 2.439 154 V HA -0.230 3.900 4.120 0.016 0.000 0.253 154 V C 1.915 177.999 176.094 -0.017 0.000 1.074 154 V CA 1.830 64.113 62.300 -0.029 0.000 1.076 154 V CB -0.166 31.637 31.823 -0.034 0.000 0.664 154 V HN 0.374 nan 8.190 nan 0.000 0.461 155 L N -1.159 120.054 121.223 -0.017 0.000 2.640 155 L HA 0.271 4.621 4.340 0.016 0.000 0.230 155 L C 2.253 179.119 176.870 -0.007 0.000 1.123 155 L CA 0.622 55.457 54.840 -0.008 0.000 0.900 155 L CB -0.229 41.827 42.059 -0.005 0.000 1.146 155 L HN 0.291 nan 8.230 nan 0.000 0.484 156 A N 1.190 124.003 122.820 -0.011 0.000 1.892 156 A HA -0.145 4.184 4.320 0.016 0.000 0.218 156 A C -0.111 177.470 177.584 -0.006 0.000 1.188 156 A CA 1.665 53.697 52.037 -0.009 0.000 0.631 156 A CB -1.705 17.288 19.000 -0.012 0.000 0.822 156 A HN 0.260 nan 8.150 nan 0.000 0.447 157 P HA -0.106 nan 4.420 nan 0.000 0.219 157 P C 0.592 177.892 177.300 -0.001 0.000 1.144 157 P CA 0.874 63.972 63.100 -0.003 0.000 0.806 157 P CB -0.045 31.654 31.700 -0.003 0.000 0.771 158 L N -2.344 118.878 121.223 -0.000 0.000 2.970 158 L HA 0.448 4.797 4.340 0.016 0.000 0.214 158 L C 0.914 177.784 176.870 0.001 0.000 1.317 158 L CA -0.489 54.352 54.840 0.002 0.000 1.187 158 L CB 0.095 42.156 42.059 0.003 0.000 2.155 158 L HN -0.076 nan 8.230 nan 0.000 0.554 159 S N -1.799 113.902 115.700 0.002 0.000 2.655 159 S HA 0.580 5.060 4.470 0.016 0.000 0.266 159 S C -0.845 173.757 174.600 0.003 0.000 1.149 159 S CA -0.565 57.636 58.200 0.002 0.000 0.818 159 S CB 0.721 63.922 63.200 0.001 0.000 1.130 159 S HN 0.786 nan 8.310 nan 0.000 0.476 160 A N 0.552 123.374 122.820 0.003 0.000 2.613 160 A HA 0.387 4.717 4.320 0.016 0.000 0.230 160 A C 1.225 178.811 177.584 0.004 0.000 1.051 160 A CA 1.553 53.592 52.037 0.004 0.000 0.754 160 A CB -0.956 18.046 19.000 0.003 0.000 0.979 160 A HN 1.576 nan 8.150 nan 0.000 0.510 161 Q N -0.787 119.015 119.800 0.004 0.000 2.281 161 Q HA -0.255 4.095 4.340 0.016 0.000 0.148 161 Q C 1.146 177.148 176.000 0.004 0.000 1.069 161 Q CA 2.762 58.567 55.803 0.004 0.000 1.297 161 Q CB -1.427 27.313 28.738 0.003 0.000 1.268 161 Q HN 0.962 nan 8.270 nan 0.000 0.952 162 E N -0.388 119.815 120.200 0.004 0.000 2.122 162 E HA -0.092 4.268 4.350 0.016 0.000 0.190 162 E C 1.588 178.192 176.600 0.006 0.000 0.977 162 E CA 1.033 57.435 56.400 0.004 0.000 0.820 162 E CB -0.034 29.668 29.700 0.004 0.000 0.770 162 E HN 0.544 nan 8.360 nan 0.000 0.462 163 Q N 0.268 120.071 119.800 0.006 0.000 2.187 163 Q HA -0.062 4.288 4.340 0.016 0.000 0.199 163 Q C 2.103 178.108 176.000 0.009 0.000 0.957 163 Q CA 0.614 56.421 55.803 0.008 0.000 0.857 163 Q CB 0.083 28.825 28.738 0.007 0.000 0.929 163 Q HN -0.063 nan 8.270 nan 0.000 0.453 164 R N 0.133 120.638 120.500 0.007 0.000 2.090 164 R HA -0.063 4.287 4.340 0.016 0.000 0.228 164 R C 2.283 178.587 176.300 0.007 0.000 1.110 164 R CA 1.625 57.729 56.100 0.007 0.000 0.973 164 R CB -0.727 29.577 30.300 0.006 0.000 0.869 164 R HN 0.139 nan 8.270 nan 0.000 0.440 165 T N -0.217 114.341 114.554 0.006 0.000 2.857 165 T HA -0.071 4.289 4.350 0.016 0.000 0.266 165 T C 1.670 176.374 174.700 0.006 0.000 1.048 165 T CA 1.130 63.233 62.100 0.005 0.000 1.139 165 T CB -0.217 68.654 68.868 0.004 0.000 0.874 165 T HN 0.160 nan 8.240 nan 0.000 0.455 166 L N 1.420 122.648 121.223 0.008 0.000 2.042 166 L HA 0.031 4.380 4.340 0.016 0.000 0.210 166 L C 2.368 179.244 176.870 0.011 0.000 1.076 166 L CA 2.362 57.208 54.840 0.010 0.000 0.749 166 L CB -0.891 41.176 42.059 0.012 0.000 0.893 166 L HN 0.406 nan 8.230 nan 0.000 0.432 167 E N -0.897 119.310 120.200 0.012 0.000 2.051 167 E HA -0.262 4.097 4.350 0.016 0.000 0.192 167 E C 2.124 178.730 176.600 0.010 0.000 0.991 167 E CA 1.214 57.622 56.400 0.013 0.000 0.799 167 E CB -0.172 29.536 29.700 0.013 0.000 0.748 167 E HN 0.565 nan 8.360 nan 0.000 0.449 168 E N 0.481 120.685 120.200 0.008 0.000 2.077 168 E HA -0.183 4.177 4.350 0.016 0.000 0.193 168 E C 2.279 178.882 176.600 0.004 0.000 0.989 168 E CA 0.878 57.282 56.400 0.005 0.000 0.800 168 E CB -0.075 29.627 29.700 0.004 0.000 0.746 168 E HN 0.348 nan 8.360 nan 0.000 0.452 169 L N 0.106 121.331 121.223 0.004 0.000 2.027 169 L HA -0.135 4.215 4.340 0.016 0.000 0.206 169 L C 2.720 179.592 176.870 0.004 0.000 1.074 169 L CA 1.087 55.928 54.840 0.003 0.000 0.745 169 L CB -0.563 41.498 42.059 0.002 0.000 0.898 169 L HN 0.095 nan 8.230 nan 0.000 0.433 170 A N 0.408 123.233 122.820 0.007 0.000 1.933 170 A HA -0.110 4.220 4.320 0.016 0.000 0.218 170 A C 2.389 179.977 177.584 0.007 0.000 1.175 170 A CA 1.708 53.751 52.037 0.009 0.000 0.628 170 A CB -1.164 17.845 19.000 0.016 0.000 0.814 170 A HN 0.445 nan 8.150 nan 0.000 0.444 171 G N -0.898 107.906 108.800 0.007 0.000 2.404 171 G HA2 -0.220 3.750 3.960 0.016 0.000 0.215 171 G HA3 -0.220 3.750 3.960 0.016 0.000 0.215 171 G C 1.780 176.682 174.900 0.003 0.000 1.174 171 G CA 0.864 45.968 45.100 0.006 0.000 0.780 171 G HN 0.490 nan 8.290 nan 0.000 0.537 172 R N -0.655 119.845 120.500 0.001 0.000 2.073 172 R HA 0.044 4.394 4.340 0.016 0.000 0.234 172 R C 2.726 179.024 176.300 -0.003 0.000 1.134 172 R CA 1.413 57.513 56.100 -0.001 0.000 0.952 172 R CB -0.293 30.006 30.300 -0.002 0.000 0.850 172 R HN 0.354 nan 8.270 nan 0.000 0.433 173 M N 0.045 119.643 119.600 -0.003 0.000 2.067 173 M HA -0.208 4.281 4.480 0.016 0.000 0.260 173 M C 2.267 178.565 176.300 -0.005 0.000 1.069 173 M CA 1.338 56.635 55.300 -0.005 0.000 1.117 173 M CB -0.293 32.304 32.600 -0.005 0.000 1.334 173 M HN 0.164 nan 8.290 nan 0.000 0.407 174 L N 0.611 121.832 121.223 -0.002 0.000 2.127 174 L HA -0.123 4.226 4.340 0.016 0.000 0.211 174 L C 2.370 179.239 176.870 -0.003 0.000 1.089 174 L CA 2.103 56.942 54.840 -0.002 0.000 0.757 174 L CB -0.798 41.262 42.059 0.002 0.000 0.899 174 L HN 0.223 nan 8.230 nan 0.000 0.434 175 A N -0.588 122.231 122.820 -0.002 0.000 1.930 175 A HA -0.007 4.323 4.320 0.016 0.000 0.217 175 A C 2.335 179.917 177.584 -0.004 0.000 1.175 175 A CA 1.297 53.333 52.037 -0.002 0.000 0.627 175 A CB -1.467 17.532 19.000 -0.002 0.000 0.815 175 A HN 0.520 nan 8.150 nan 0.000 0.443 176 G N -0.403 108.393 108.800 -0.005 0.000 2.422 176 G HA2 -0.097 3.872 3.960 0.016 0.000 0.218 176 G HA3 -0.097 3.872 3.960 0.016 0.000 0.218 176 G C 1.436 176.331 174.900 -0.007 0.000 1.140 176 G CA 0.951 46.047 45.100 -0.007 0.000 0.775 176 G HN 0.439 nan 8.290 nan 0.000 0.545 177 L N -0.192 121.027 121.223 -0.007 0.000 2.446 177 L HA 0.179 4.529 4.340 0.016 0.000 0.219 177 L C 1.300 178.166 176.870 -0.006 0.000 1.116 177 L CA 0.253 55.089 54.840 -0.008 0.000 0.844 177 L CB 0.149 42.202 42.059 -0.009 0.000 0.970 177 L HN 0.189 nan 8.230 nan 0.000 0.457 178 E N 1.033 121.230 120.200 -0.005 0.000 2.325 178 E HA 0.147 4.507 4.350 0.016 0.000 0.295 178 E C -0.300 176.297 176.600 -0.004 0.000 1.461 178 E CA -0.096 56.302 56.400 -0.004 0.000 1.698 178 E CB 0.288 29.986 29.700 -0.003 0.000 1.496 178 E HN 0.420 nan 8.360 nan 0.000 0.474 179 Q N 0.000 119.797 119.800 -0.004 0.000 2.315 179 Q HA 0.000 4.350 4.340 0.016 0.000 0.214 179 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 179 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 179 Q HN 0.000 nan 8.270 nan 0.000 0.481