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 3f0g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDTDPRF KGADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.230 176.300 -0.116 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.516 32.600 -0.141 0.000 1.302 2 D N 1.622 121.884 120.400 -0.231 0.000 2.713 2 D HA 0.519 5.159 4.640 0.000 0.000 0.229 2 D C -1.129 175.099 176.300 -0.120 0.000 1.136 2 D CA 0.076 54.014 54.000 -0.103 0.000 1.010 2 D CB -0.893 39.870 40.800 -0.061 0.000 1.084 2 D HN 0.253 nan 8.370 nan 0.000 0.495 3 F N 1.785 121.783 119.950 0.080 0.000 2.410 3 F HA 0.400 4.927 4.527 0.000 0.000 0.334 3 F C 1.297 177.145 175.800 0.079 0.000 1.134 3 F CA -0.099 57.950 58.000 0.081 0.000 1.227 3 F CB 0.724 39.754 39.000 0.049 0.000 1.194 3 F HN -0.103 nan 8.300 nan 0.000 0.571 4 R N 3.068 123.723 120.500 0.258 0.000 2.604 4 R HA 0.542 4.882 4.340 0.000 0.000 0.281 4 R C -1.004 175.340 176.300 0.074 0.000 1.020 4 R CA -0.800 55.371 56.100 0.118 0.000 0.899 4 R CB 1.953 32.258 30.300 0.009 0.000 1.205 4 R HN 0.788 nan 8.270 nan 0.000 0.450 5 I N -1.826 118.768 120.570 0.040 0.000 2.525 5 I HA 0.904 5.074 4.170 0.000 0.000 0.301 5 I C 0.019 176.131 176.117 -0.008 0.000 0.992 5 I CA -0.812 60.498 61.300 0.017 0.000 1.162 5 I CB 2.431 40.441 38.000 0.017 0.000 1.332 5 I HN 0.535 nan 8.210 nan 0.000 0.458 6 G N 3.843 112.637 108.800 -0.011 0.000 2.612 6 G HA2 0.641 4.601 3.960 0.000 0.000 0.298 6 G HA3 0.641 4.601 3.960 0.000 0.000 0.298 6 G C -1.667 173.236 174.900 0.006 0.000 1.336 6 G CA -0.645 44.449 45.100 -0.010 0.000 0.953 6 G HN 0.846 nan 8.290 nan 0.000 0.482 7 Q N -0.542 119.270 119.800 0.020 0.000 2.423 7 Q HA 0.800 5.140 4.340 0.000 0.000 0.278 7 Q C -0.396 175.641 176.000 0.061 0.000 1.097 7 Q CA -0.931 54.894 55.803 0.036 0.000 0.809 7 Q CB 2.149 30.908 28.738 0.035 0.000 1.391 7 Q HN 0.995 nan 8.270 nan 0.000 0.428 8 G N 0.411 109.260 108.800 0.081 0.000 2.612 8 G HA2 0.595 4.555 3.960 0.000 0.000 0.298 8 G HA3 0.595 4.555 3.960 0.000 0.000 0.298 8 G C -2.323 172.684 174.900 0.179 0.000 1.336 8 G CA -0.839 44.330 45.100 0.116 0.000 0.953 8 G HN 0.605 nan 8.290 nan 0.000 0.482 9 Y N 0.743 121.072 120.300 0.048 0.000 2.479 9 Y HA 0.632 5.183 4.550 0.000 0.000 0.338 9 Y C -1.771 174.166 175.900 0.062 0.000 1.055 9 Y CA -0.858 57.271 58.100 0.048 0.000 1.023 9 Y CB 2.747 41.229 38.460 0.036 0.000 1.287 9 Y HN 0.657 nan 8.280 nan 0.000 0.447 10 D N 3.020 123.024 120.400 -0.659 0.000 2.609 10 D HA 0.610 5.250 4.640 0.000 0.000 0.239 10 D C -2.031 173.888 176.300 -0.634 0.000 1.229 10 D CA -0.236 53.468 54.000 -0.493 0.000 0.808 10 D CB 2.682 43.442 40.800 -0.067 0.000 1.448 10 D HN 0.536 nan 8.370 nan 0.000 0.433 11 V N 2.771 122.439 119.914 -0.409 0.000 2.969 11 V HA 0.537 4.657 4.120 0.000 0.000 0.304 11 V C -1.819 174.103 176.094 -0.287 0.000 1.192 11 V CA -0.324 61.840 62.300 -0.227 0.000 0.962 11 V CB 2.068 33.830 31.823 -0.100 0.000 1.045 11 V HN 0.708 nan 8.190 nan 0.000 0.428 12 H N 3.714 122.781 119.070 -0.006 0.000 2.851 12 H HA 0.441 4.997 4.556 0.000 0.000 0.372 12 H C -0.876 174.469 175.328 0.028 0.000 1.158 12 H CA -0.617 55.440 56.048 0.015 0.000 1.159 12 H CB 2.306 32.073 29.762 0.008 0.000 1.757 12 H HN 0.687 nan 8.280 nan 0.000 0.546 13 Q N 1.643 121.529 119.800 0.144 0.000 2.364 13 Q HA 0.195 4.535 4.340 0.000 0.000 0.267 13 Q C -0.128 175.939 176.000 0.112 0.000 0.999 13 Q CA -0.025 55.840 55.803 0.104 0.000 0.886 13 Q CB 1.137 29.919 28.738 0.073 0.000 1.243 13 Q HN 0.271 nan 8.270 nan 0.000 0.415 14 L N 3.499 124.784 121.223 0.103 0.000 2.276 14 L HA 0.416 4.756 4.340 0.000 0.000 0.286 14 L C -0.384 176.540 176.870 0.089 0.000 1.061 14 L CA -0.635 54.269 54.840 0.105 0.000 0.807 14 L CB 0.916 43.055 42.059 0.132 0.000 1.177 14 L HN 0.445 nan 8.230 nan 0.000 0.429 15 V N 2.128 122.087 119.914 0.076 0.000 3.007 15 V HA 0.673 4.793 4.120 0.000 0.000 0.311 15 V C -2.738 173.378 176.094 0.035 0.000 1.120 15 V CA -2.557 59.774 62.300 0.051 0.000 0.980 15 V CB 1.808 33.658 31.823 0.044 0.000 1.033 15 V HN 0.442 nan 8.190 nan 0.000 0.429 16 P HA 0.422 nan 4.420 nan 0.000 0.269 16 P C 0.974 178.275 177.300 0.001 0.000 1.215 16 P CA 1.758 64.856 63.100 -0.005 0.000 0.780 16 P CB 0.934 32.627 31.700 -0.011 0.000 0.898 17 G N 0.185 108.981 108.800 -0.007 0.000 2.199 17 G HA2 -0.199 3.761 3.960 0.000 0.000 0.254 17 G HA3 -0.199 3.761 3.960 0.000 0.000 0.254 17 G C 0.145 175.045 174.900 -0.001 0.000 0.982 17 G CA -0.319 44.779 45.100 -0.004 0.000 0.632 17 G HN 0.537 nan 8.290 nan 0.000 0.529 18 R N 0.454 120.957 120.500 0.005 0.000 2.589 18 R HA 0.516 4.856 4.340 0.000 0.000 0.293 18 R C -2.786 173.517 176.300 0.005 0.000 0.963 18 R CA -1.901 54.201 56.100 0.004 0.000 0.905 18 R CB 1.460 31.765 30.300 0.008 0.000 1.144 18 R HN 0.065 nan 8.270 nan 0.000 0.459 19 P HA 0.083 nan 4.420 nan 0.000 0.271 19 P C -0.599 176.693 177.300 -0.014 0.000 1.216 19 P CA -0.551 62.544 63.100 -0.009 0.000 0.776 19 P CB 0.507 32.193 31.700 -0.024 0.000 0.881 20 L N 5.044 126.266 121.223 -0.002 0.000 2.268 20 L HA 0.385 4.725 4.340 0.000 0.000 0.289 20 L C -0.903 175.917 176.870 -0.083 0.000 1.064 20 L CA 0.202 55.026 54.840 -0.028 0.000 0.824 20 L CB -0.698 41.365 42.059 0.007 0.000 1.202 20 L HN 0.233 nan 8.230 nan 0.000 0.433 21 I N 6.723 127.230 120.570 -0.105 0.000 2.410 21 I HA 0.434 4.604 4.170 0.000 0.000 0.286 21 I C -0.677 175.353 176.117 -0.146 0.000 1.009 21 I CA -0.298 60.928 61.300 -0.122 0.000 1.111 21 I CB 1.345 39.279 38.000 -0.109 0.000 1.262 21 I HN 0.456 nan 8.210 nan 0.000 0.443 22 I N 4.859 125.346 120.570 -0.139 0.000 2.534 22 I HA 0.415 4.585 4.170 0.000 0.000 0.288 22 I C 0.845 176.900 176.117 -0.103 0.000 1.077 22 I CA -0.612 60.609 61.300 -0.131 0.000 1.051 22 I CB 2.042 39.969 38.000 -0.121 0.000 1.234 22 I HN 0.814 nan 8.210 nan 0.000 0.425 23 G N 3.987 112.730 108.800 -0.095 0.000 2.225 23 G HA2 -0.130 3.830 3.960 0.000 0.000 0.267 23 G HA3 -0.130 3.830 3.960 0.000 0.000 0.267 23 G C 1.018 175.881 174.900 -0.060 0.000 1.024 23 G CA 0.649 45.709 45.100 -0.067 0.000 0.784 23 G HN 1.666 nan 8.290 nan 0.000 0.507 24 G N -3.137 105.618 108.800 -0.076 0.000 2.184 24 G HA2 -0.066 3.894 3.960 0.000 0.000 0.264 24 G HA3 -0.066 3.894 3.960 0.000 0.000 0.264 24 G C 0.426 175.289 174.900 -0.061 0.000 0.975 24 G CA 0.622 45.684 45.100 -0.063 0.000 0.642 24 G HN 1.690 nan 8.290 nan 0.000 0.536 25 V N 1.846 121.716 119.914 -0.073 0.000 2.383 25 V HA 0.494 4.614 4.120 0.000 0.000 0.275 25 V C 0.824 176.844 176.094 -0.123 0.000 1.036 25 V CA 0.006 62.256 62.300 -0.083 0.000 0.889 25 V CB 1.471 33.249 31.823 -0.076 0.000 0.985 25 V HN 0.254 nan 8.190 nan 0.000 0.459 26 T N 7.247 121.739 114.554 -0.102 0.000 2.752 26 T HA 0.457 4.807 4.350 0.000 0.000 0.295 26 T C -0.018 174.587 174.700 -0.159 0.000 0.923 26 T CA 0.314 62.351 62.100 -0.104 0.000 1.112 26 T CB -0.175 68.656 68.868 -0.061 0.000 0.884 26 T HN 0.386 nan 8.240 nan 0.000 0.525 27 I N 6.862 127.317 120.570 -0.192 0.000 2.339 27 I HA 0.292 4.463 4.170 0.000 0.000 0.290 27 I C -1.920 174.150 176.117 -0.079 0.000 0.994 27 I CA -2.787 58.348 61.300 -0.275 0.000 1.191 27 I CB 1.698 39.457 38.000 -0.401 0.000 1.343 27 I HN 0.333 nan 8.210 nan 0.000 0.458 28 P HA 0.022 nan 4.420 nan 0.000 0.262 28 P C -1.281 176.124 177.300 0.175 0.000 1.199 28 P CA 0.539 63.677 63.100 0.063 0.000 0.763 28 P CB 0.216 31.956 31.700 0.068 0.000 0.790 29 Y N 1.413 121.698 120.300 -0.026 0.000 2.583 29 Y HA 0.022 4.572 4.550 0.000 0.000 0.330 29 Y C 1.039 176.929 175.900 -0.016 0.000 1.185 29 Y CA -0.830 57.259 58.100 -0.018 0.000 1.107 29 Y CB 1.376 39.820 38.460 -0.026 0.000 1.344 29 Y HN 0.357 nan 8.280 nan 0.000 0.463 30 E N 2.647 122.533 120.200 -0.524 0.000 2.427 30 E HA 0.051 4.401 4.350 0.000 0.000 0.196 30 E C -0.298 176.160 176.600 -0.238 0.000 1.028 30 E CA 0.793 56.988 56.400 -0.342 0.000 0.864 30 E CB 0.575 30.059 29.700 -0.361 0.000 0.813 30 E HN 0.579 nan 8.360 nan 0.000 0.514 31 R N -0.536 119.835 120.500 -0.216 0.000 2.919 31 R HA 0.699 5.039 4.340 0.000 0.000 0.260 31 R C -0.106 176.314 176.300 0.200 0.000 1.067 31 R CA -0.345 55.784 56.100 0.050 0.000 1.003 31 R CB 2.116 32.484 30.300 0.115 0.000 1.192 31 R HN 0.108 nan 8.270 nan 0.000 0.488 32 G N 0.310 109.181 108.800 0.118 0.000 2.766 32 G HA2 0.523 4.483 3.960 0.000 0.000 0.288 32 G HA3 0.523 4.483 3.960 0.000 0.000 0.288 32 G C -1.401 173.527 174.900 0.047 0.000 1.408 32 G CA -0.881 44.264 45.100 0.076 0.000 0.852 32 G HN 0.260 nan 8.290 nan 0.000 0.487 33 L N 0.371 121.591 121.223 -0.004 0.000 2.312 33 L HA 0.467 4.807 4.340 0.000 0.000 0.281 33 L C -0.259 176.598 176.870 -0.022 0.000 1.070 33 L CA -0.718 54.112 54.840 -0.016 0.000 0.805 33 L CB 1.519 43.516 42.059 -0.103 0.000 1.174 33 L HN 0.362 nan 8.230 nan 0.000 0.434 34 L N 2.876 124.134 121.223 0.058 0.000 2.292 34 L HA 0.851 5.191 4.340 0.000 0.000 0.284 34 L C 0.139 177.111 176.870 0.170 0.000 1.065 34 L CA 0.541 55.433 54.840 0.088 0.000 0.806 34 L CB 1.081 43.200 42.059 0.100 0.000 1.175 34 L HN 0.658 nan 8.230 nan 0.000 0.431 35 G N 2.193 111.067 108.800 0.123 0.000 2.451 35 G HA2 0.136 4.096 3.960 0.000 0.000 0.292 35 G HA3 0.136 4.096 3.960 0.000 0.000 0.292 35 G C -0.498 174.508 174.900 0.177 0.000 1.427 35 G CA -0.097 45.128 45.100 0.207 0.000 0.792 35 G HN 0.729 nan 8.290 nan 0.000 0.498 36 H N 0.099 119.245 119.070 0.126 0.000 2.321 36 H HA 0.066 4.622 4.556 0.000 0.000 0.300 36 H C 2.165 177.554 175.328 0.102 0.000 1.087 36 H CA 2.717 58.829 56.048 0.106 0.000 1.319 36 H CB 0.060 29.890 29.762 0.114 0.000 1.379 36 H HN 0.604 nan 8.280 nan 0.000 0.501 37 S N -0.193 115.569 115.700 0.103 0.000 2.481 37 S HA -0.007 4.463 4.470 0.000 0.000 0.267 37 S C 1.256 175.860 174.600 0.007 0.000 1.174 37 S CA -0.130 58.094 58.200 0.041 0.000 1.027 37 S CB 0.331 63.609 63.200 0.129 0.000 1.117 37 S HN 0.512 nan 8.310 nan 0.000 0.495 38 D N -0.346 120.050 120.400 -0.007 0.000 2.392 38 D HA 0.128 4.768 4.640 0.000 0.000 0.228 38 D C 1.094 177.305 176.300 -0.148 0.000 1.003 38 D CA 0.866 54.828 54.000 -0.064 0.000 0.917 38 D CB -0.908 39.853 40.800 -0.065 0.000 0.890 38 D HN 1.287 nan 8.370 nan 0.000 0.532 39 A N 0.047 122.764 122.820 -0.171 0.000 2.905 39 A HA -0.235 4.085 4.320 0.000 0.000 0.260 39 A C 0.451 177.604 177.584 -0.718 0.000 1.398 39 A CA 0.674 52.388 52.037 -0.539 0.000 0.840 39 A CB -2.506 16.141 19.000 -0.589 0.000 1.059 39 A HN 0.400 nan 8.150 nan 0.000 0.647 40 D N 0.348 120.359 120.400 -0.648 0.000 2.385 40 D HA 0.212 4.852 4.640 0.000 0.000 0.260 40 D C 1.330 177.206 176.300 -0.708 0.000 1.326 40 D CA 1.015 54.680 54.000 -0.559 0.000 1.023 40 D CB 0.615 41.194 40.800 -0.369 0.000 1.083 40 D HN 0.566 nan 8.370 nan 0.000 0.517 41 V N 5.200 124.888 119.914 -0.375 0.000 2.392 41 V HA -0.251 3.869 4.120 0.000 0.000 0.249 41 V C 2.102 178.133 176.094 -0.106 0.000 1.059 41 V CA 1.596 63.828 62.300 -0.114 0.000 1.051 41 V CB -0.238 31.602 31.823 0.028 0.000 0.658 41 V HN 0.547 nan 8.190 nan 0.000 0.455 42 L N -0.510 120.637 121.223 -0.127 0.000 2.072 42 L HA 0.005 4.345 4.340 0.000 0.000 0.205 42 L C 2.146 178.985 176.870 -0.052 0.000 1.079 42 L CA 1.932 56.728 54.840 -0.075 0.000 0.752 42 L CB -0.486 41.531 42.059 -0.071 0.000 0.906 42 L HN 0.286 nan 8.230 nan 0.000 0.436 43 L N -1.253 119.918 121.223 -0.086 0.000 2.141 43 L HA -0.198 4.142 4.340 0.000 0.000 0.209 43 L C 2.461 179.390 176.870 0.100 0.000 1.094 43 L CA 1.211 56.038 54.840 -0.022 0.000 0.763 43 L CB -0.846 41.188 42.059 -0.042 0.000 0.908 43 L HN 0.451 nan 8.230 nan 0.000 0.437 44 H N -0.429 118.644 119.070 0.006 0.000 2.357 44 H HA -0.084 4.472 4.556 0.000 0.000 0.301 44 H C 2.384 177.738 175.328 0.042 0.000 1.082 44 H CA 0.709 56.784 56.048 0.046 0.000 1.342 44 H CB 0.160 29.980 29.762 0.097 0.000 1.389 44 H HN 0.378 nan 8.280 nan 0.000 0.511 45 A N 1.136 124.039 122.820 0.139 0.000 1.902 45 A HA -0.131 4.189 4.320 0.000 0.000 0.217 45 A C 2.364 179.982 177.584 0.056 0.000 1.181 45 A CA 1.206 53.289 52.037 0.078 0.000 0.623 45 A CB -0.609 18.406 19.000 0.024 0.000 0.818 45 A HN 0.292 nan 8.150 nan 0.000 0.443 46 I N -0.541 120.047 120.570 0.031 0.000 2.252 46 I HA -0.209 3.961 4.170 0.000 0.000 0.245 46 I C 2.596 178.692 176.117 -0.035 0.000 1.102 46 I CA 1.656 62.954 61.300 -0.003 0.000 1.385 46 I CB -0.674 37.316 38.000 -0.017 0.000 1.064 46 I HN 0.255 nan 8.210 nan 0.000 0.414 47 T N 0.041 114.581 114.554 -0.024 0.000 2.635 47 T HA -0.251 4.099 4.350 0.000 0.000 0.267 47 T C 1.590 176.239 174.700 -0.085 0.000 1.040 47 T CA 1.900 63.941 62.100 -0.099 0.000 1.156 47 T CB -0.365 68.508 68.868 0.010 0.000 0.863 47 T HN 0.287 nan 8.240 nan 0.000 0.430 48 D N 0.832 121.279 120.400 0.079 0.000 2.117 48 D HA -0.004 4.636 4.640 0.000 0.000 0.197 48 D C 2.323 178.674 176.300 0.085 0.000 0.987 48 D CA 1.202 55.290 54.000 0.147 0.000 0.829 48 D CB -0.500 40.390 40.800 0.151 0.000 0.961 48 D HN 0.374 nan 8.370 nan 0.000 0.460 49 A N 0.196 123.036 122.820 0.034 0.000 1.908 49 A HA -0.163 4.157 4.320 0.000 0.000 0.218 49 A C 2.405 179.965 177.584 -0.040 0.000 1.181 49 A CA 1.149 53.189 52.037 0.006 0.000 0.627 49 A CB -0.754 18.248 19.000 0.003 0.000 0.818 49 A HN 0.283 nan 8.150 nan 0.000 0.445 50 L N -2.277 118.883 121.223 -0.106 0.000 2.044 50 L HA -0.094 4.246 4.340 0.000 0.000 0.205 50 L C 2.452 179.217 176.870 -0.174 0.000 1.075 50 L CA 0.957 55.688 54.840 -0.180 0.000 0.747 50 L CB -0.550 41.349 42.059 -0.267 0.000 0.903 50 L HN 0.321 nan 8.230 nan 0.000 0.435 51 F N 0.563 120.450 119.950 -0.105 0.000 2.126 51 F HA -0.133 4.394 4.527 0.000 0.000 0.299 51 F C 2.481 178.212 175.800 -0.116 0.000 1.096 51 F CA 1.230 59.144 58.000 -0.144 0.000 1.255 51 F CB -1.482 37.421 39.000 -0.162 0.000 0.997 51 F HN 0.019 nan 8.300 nan 0.000 0.479 52 G N -0.613 108.248 108.800 0.103 0.000 2.421 52 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 52 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 52 G C 1.933 176.808 174.900 -0.041 0.000 1.171 52 G CA 0.931 46.051 45.100 0.034 0.000 0.775 52 G HN 0.465 nan 8.290 nan 0.000 0.543 53 A N 0.990 123.758 122.820 -0.087 0.000 1.940 53 A HA 0.278 4.599 4.320 0.000 0.000 0.219 53 A C 2.607 179.971 177.584 -0.366 0.000 1.176 53 A CA 2.203 54.140 52.037 -0.165 0.000 0.631 53 A CB -0.550 18.361 19.000 -0.149 0.000 0.814 53 A HN 0.869 nan 8.150 nan 0.000 0.446 54 A N -1.799 120.760 122.820 -0.436 0.000 2.251 54 A HA 0.507 4.828 4.320 0.000 0.000 0.209 54 A C 1.373 178.793 177.584 -0.275 0.000 1.187 54 A CA 1.075 52.653 52.037 -0.765 0.000 0.823 54 A CB -0.930 17.758 19.000 -0.520 0.000 0.846 54 A HN 2.038 nan 8.150 nan 0.000 0.486 55 A N -1.193 121.554 122.820 -0.121 0.000 2.745 55 A HA -0.158 4.163 4.320 0.000 0.000 0.296 55 A C 0.665 178.270 177.584 0.035 0.000 1.500 55 A CA 1.169 53.199 52.037 -0.013 0.000 0.766 55 A CB -2.304 16.703 19.000 0.013 0.000 1.030 55 A HN 0.650 nan 8.150 nan 0.000 0.489 56 L N -1.190 120.069 121.223 0.060 0.000 2.700 56 L HA 0.467 4.807 4.340 0.000 0.000 0.234 56 L C 1.676 178.570 176.870 0.041 0.000 1.156 56 L CA 0.516 55.411 54.840 0.091 0.000 0.946 56 L CB -0.316 41.837 42.059 0.155 0.000 1.216 56 L HN 1.449 nan 8.230 nan 0.000 0.493 57 G N 1.485 110.291 108.800 0.010 0.000 2.603 57 G HA2 -0.261 3.699 3.960 0.000 0.000 0.245 57 G HA3 -0.261 3.699 3.960 0.000 0.000 0.245 57 G C -0.859 174.033 174.900 -0.014 0.000 1.195 57 G CA 0.076 45.159 45.100 -0.028 0.000 0.953 57 G HN 0.444 nan 8.290 nan 0.000 0.566 58 D N -1.544 118.817 120.400 -0.066 0.000 2.664 58 D HA 0.610 5.250 4.640 0.000 0.000 0.292 58 D C 1.246 177.525 176.300 -0.034 0.000 1.214 58 D CA -0.152 53.857 54.000 0.016 0.000 0.932 58 D CB 0.584 41.407 40.800 0.038 0.000 1.420 58 D HN 0.859 nan 8.370 nan 0.000 0.471 59 I N 0.078 120.736 120.570 0.146 0.000 2.286 59 I HA -0.076 4.094 4.170 0.000 0.000 0.248 59 I C 1.953 178.083 176.117 0.022 0.000 1.115 59 I CA 1.980 63.395 61.300 0.192 0.000 1.392 59 I CB -0.301 37.824 38.000 0.207 0.000 1.065 59 I HN 0.610 nan 8.210 nan 0.000 0.418 60 G N 0.359 109.147 108.800 -0.020 0.000 2.408 60 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 60 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 60 G C 1.782 176.610 174.900 -0.120 0.000 1.150 60 G CA 0.678 45.743 45.100 -0.057 0.000 0.776 60 G HN 0.373 nan 8.290 nan 0.000 0.542 61 R N -0.508 119.890 120.500 -0.169 0.000 2.075 61 R HA -0.062 4.278 4.340 0.000 0.000 0.232 61 R C 2.217 178.256 176.300 -0.434 0.000 1.126 61 R CA 1.292 57.229 56.100 -0.273 0.000 0.963 61 R CB -0.421 29.698 30.300 -0.303 0.000 0.858 61 R HN 0.453 nan 8.270 nan 0.000 0.435 62 H N -1.406 117.313 119.070 -0.585 0.000 2.415 62 H HA 0.001 4.557 4.556 0.000 0.000 0.297 62 H C -0.095 174.644 175.328 -0.981 0.000 1.048 62 H CA 0.875 56.388 56.048 -0.892 0.000 1.365 62 H CB 0.349 29.282 29.762 -1.380 0.000 1.421 62 H HN 0.084 nan 8.280 nan 0.000 0.533 63 F N 1.649 121.467 119.950 -0.220 0.000 2.691 63 F HA 0.181 4.708 4.527 0.000 0.000 0.371 63 F C 0.261 175.785 175.800 -0.460 0.000 1.159 63 F CA -1.105 56.475 58.000 -0.700 0.000 1.174 63 F CB 0.636 39.082 39.000 -0.922 0.000 1.419 63 F HN -0.134 nan 8.300 nan 0.000 0.514 64 S N -0.640 115.029 115.700 -0.051 0.000 2.552 64 S HA -0.026 4.444 4.470 0.000 0.000 0.289 64 S C 0.909 175.537 174.600 0.046 0.000 1.304 64 S CA -0.494 57.725 58.200 0.031 0.000 1.063 64 S CB 0.898 64.153 63.200 0.090 0.000 0.848 64 S HN 0.475 nan 8.310 nan 0.000 0.499 65 D N 1.653 122.015 120.400 -0.063 0.000 2.263 65 D HA -0.031 4.609 4.640 0.000 0.000 0.208 65 D C 1.104 177.076 176.300 -0.547 0.000 0.971 65 D CA 1.544 55.403 54.000 -0.235 0.000 0.867 65 D CB -0.224 40.492 40.800 -0.140 0.000 0.929 65 D HN 0.853 nan 8.370 nan 0.000 0.492 66 T N -1.483 112.937 114.554 -0.223 0.000 3.326 66 T HA 0.310 4.661 4.350 0.000 0.000 0.274 66 T C -0.574 174.139 174.700 0.021 0.000 1.608 66 T CA -0.881 61.130 62.100 -0.149 0.000 1.433 66 T CB 0.706 69.532 68.868 -0.070 0.000 1.034 66 T HN -0.216 nan 8.240 nan 0.000 0.694 67 D N 2.051 122.540 120.400 0.148 0.000 2.970 67 D HA 0.268 4.909 4.640 0.000 0.000 0.230 67 D C -2.173 174.324 176.300 0.327 0.000 1.276 67 D CA -2.000 52.145 54.000 0.242 0.000 0.910 67 D CB 3.212 44.213 40.800 0.335 0.000 1.590 67 D HN 0.003 nan 8.370 nan 0.000 0.551 68 P HA -0.070 nan 4.420 nan 0.000 0.226 68 P C 1.244 178.543 177.300 -0.002 0.000 1.153 68 P CA 0.709 63.869 63.100 0.100 0.000 0.777 68 P CB 0.337 32.066 31.700 0.047 0.000 0.794 69 R N -0.311 120.130 120.500 -0.099 0.000 2.115 69 R HA -0.021 4.319 4.340 0.000 0.000 0.226 69 R C 1.850 177.992 176.300 -0.264 0.000 1.100 69 R CA 1.175 57.122 56.100 -0.254 0.000 0.980 69 R CB -2.127 27.909 30.300 -0.441 0.000 0.875 69 R HN 0.181 nan 8.270 nan 0.000 0.445 70 F N 1.037 121.042 119.950 0.092 0.000 2.797 70 F HA 0.290 4.818 4.527 0.000 0.000 0.302 70 F C 0.979 176.674 175.800 -0.175 0.000 1.130 70 F CA -0.537 57.501 58.000 0.063 0.000 1.387 70 F CB -0.028 39.102 39.000 0.217 0.000 1.107 70 F HN 0.091 nan 8.300 nan 0.000 0.577 71 K N 0.781 121.065 120.400 -0.194 0.000 2.402 71 K HA 0.289 4.610 4.320 0.000 0.000 0.285 71 K C 1.153 177.633 176.600 -0.201 0.000 1.054 71 K CA 0.711 56.718 56.287 -0.466 0.000 1.001 71 K CB -0.112 32.233 32.500 -0.259 0.000 0.946 71 K HN 0.418 nan 8.250 nan 0.000 0.473 72 G N 2.616 111.308 108.800 -0.180 0.000 2.179 72 G HA2 -0.318 3.642 3.960 0.000 0.000 0.257 72 G HA3 -0.318 3.642 3.960 0.000 0.000 0.257 72 G C 0.153 175.033 174.900 -0.035 0.000 1.010 72 G CA 0.240 45.292 45.100 -0.080 0.000 0.736 72 G HN 0.883 nan 8.290 nan 0.000 0.513 73 A N -0.151 122.669 122.820 0.001 0.000 2.462 73 A HA 0.459 4.780 4.320 0.000 0.000 0.243 73 A C 0.652 178.249 177.584 0.023 0.000 1.076 73 A CA 0.421 52.488 52.037 0.050 0.000 0.773 73 A CB 0.375 19.483 19.000 0.179 0.000 1.010 73 A HN 0.445 nan 8.150 nan 0.000 0.493 74 D N 2.080 122.484 120.400 0.006 0.000 2.363 74 D HA 0.114 4.754 4.640 0.000 0.000 0.263 74 D C 0.954 177.240 176.300 -0.023 0.000 1.258 74 D CA 0.473 54.465 54.000 -0.013 0.000 0.907 74 D CB 0.664 41.454 40.800 -0.016 0.000 1.107 74 D HN 0.350 nan 8.370 nan 0.000 0.495 75 S N 3.700 119.391 115.700 -0.015 0.000 2.453 75 S HA -0.062 4.408 4.470 0.000 0.000 0.231 75 S C 1.830 176.406 174.600 -0.040 0.000 1.005 75 S CA 0.368 58.567 58.200 -0.001 0.000 0.949 75 S CB 0.203 63.438 63.200 0.058 0.000 0.774 75 S HN 0.513 nan 8.310 nan 0.000 0.510 76 R N 1.226 121.700 120.500 -0.043 0.000 2.081 76 R HA -0.007 4.333 4.340 0.000 0.000 0.235 76 R C 2.553 178.826 176.300 -0.045 0.000 1.131 76 R CA 1.290 57.366 56.100 -0.041 0.000 0.960 76 R CB -0.447 29.833 30.300 -0.033 0.000 0.856 76 R HN 0.395 nan 8.270 nan 0.000 0.436 77 A N 1.238 124.030 122.820 -0.047 0.000 1.933 77 A HA -0.105 4.216 4.320 0.000 0.000 0.218 77 A C 2.168 179.694 177.584 -0.098 0.000 1.175 77 A CA 1.060 53.072 52.037 -0.043 0.000 0.628 77 A CB -0.439 18.549 19.000 -0.020 0.000 0.814 77 A HN 0.158 nan 8.150 nan 0.000 0.444 78 L N -1.205 119.891 121.223 -0.211 0.000 2.056 78 L HA -0.147 4.193 4.340 0.000 0.000 0.207 78 L C 2.541 179.267 176.870 -0.241 0.000 1.078 78 L CA 1.035 55.569 54.840 -0.511 0.000 0.749 78 L CB -0.667 40.968 42.059 -0.707 0.000 0.901 78 L HN 0.417 nan 8.230 nan 0.000 0.433 79 L N 0.263 121.415 121.223 -0.118 0.000 2.012 79 L HA -0.208 4.132 4.340 0.000 0.000 0.210 79 L C 2.779 179.622 176.870 -0.045 0.000 1.073 79 L CA 1.772 56.572 54.840 -0.068 0.000 0.748 79 L CB -0.551 41.478 42.059 -0.050 0.000 0.891 79 L HN 0.101 nan 8.230 nan 0.000 0.431 80 R N -0.811 119.673 120.500 -0.025 0.000 2.096 80 R HA -0.198 4.142 4.340 0.000 0.000 0.235 80 R C 2.187 178.516 176.300 0.047 0.000 1.127 80 R CA 1.380 57.482 56.100 0.004 0.000 0.968 80 R CB -0.333 29.972 30.300 0.008 0.000 0.861 80 R HN 0.383 nan 8.270 nan 0.000 0.440 81 E N 0.784 121.040 120.200 0.092 0.000 2.072 81 E HA -0.177 4.173 4.350 0.000 0.000 0.191 81 E C 1.944 178.700 176.600 0.260 0.000 0.985 81 E CA 1.283 57.814 56.400 0.218 0.000 0.801 81 E CB -0.525 29.386 29.700 0.351 0.000 0.750 81 E HN 0.297 nan 8.360 nan 0.000 0.452 82 C N 0.416 119.859 119.300 0.238 0.000 2.376 82 C HA -0.170 4.290 4.460 0.000 0.000 0.275 82 C C 2.804 177.710 174.990 -0.140 0.000 1.200 82 C CA 2.043 61.012 59.018 -0.081 0.000 1.756 82 C CB -1.475 26.001 27.740 -0.440 0.000 2.050 82 C HN 0.566 nan 8.230 nan 0.000 0.460 83 A N -0.543 122.224 122.820 -0.088 0.000 1.908 83 A HA -0.178 4.142 4.320 0.000 0.000 0.218 83 A C 2.470 180.066 177.584 0.020 0.000 1.181 83 A CA 2.519 54.529 52.037 -0.046 0.000 0.627 83 A CB -1.356 17.627 19.000 -0.028 0.000 0.818 83 A HN 0.753 nan 8.150 nan 0.000 0.445 84 S N -0.706 115.028 115.700 0.056 0.000 2.368 84 S HA -0.181 4.289 4.470 0.000 0.000 0.225 84 S C 2.174 176.838 174.600 0.107 0.000 1.030 84 S CA 1.495 59.745 58.200 0.082 0.000 0.999 84 S CB -0.311 62.947 63.200 0.098 0.000 0.844 84 S HN 0.641 nan 8.310 nan 0.000 0.459 85 R N 0.069 120.653 120.500 0.140 0.000 2.090 85 R HA 0.029 4.369 4.340 0.000 0.000 0.228 85 R C 2.274 178.681 176.300 0.177 0.000 1.110 85 R CA 1.324 57.532 56.100 0.179 0.000 0.973 85 R CB -0.554 29.903 30.300 0.262 0.000 0.869 85 R HN 0.312 nan 8.270 nan 0.000 0.440 86 V N 1.268 121.264 119.914 0.135 0.000 2.287 86 V HA -0.270 3.850 4.120 0.000 0.000 0.248 86 V C 2.473 178.700 176.094 0.221 0.000 1.053 86 V CA 2.069 64.466 62.300 0.161 0.000 1.027 86 V CB -0.722 31.123 31.823 0.037 0.000 0.646 86 V HN 0.407 nan 8.190 nan 0.000 0.447 87 A N -0.739 122.162 122.820 0.136 0.000 1.902 87 A HA -0.295 4.025 4.320 0.000 0.000 0.217 87 A C 2.160 179.795 177.584 0.084 0.000 1.181 87 A CA 2.098 54.197 52.037 0.103 0.000 0.623 87 A CB -0.570 18.470 19.000 0.067 0.000 0.818 87 A HN 0.515 nan 8.150 nan 0.000 0.443 88 Q N -0.294 119.563 119.800 0.095 0.000 2.170 88 Q HA 0.001 4.342 4.340 0.000 0.000 0.203 88 Q C 1.893 177.939 176.000 0.077 0.000 0.976 88 Q CA 1.674 57.524 55.803 0.077 0.000 0.858 88 Q CB -0.563 28.229 28.738 0.090 0.000 0.907 88 Q HN 0.600 nan 8.270 nan 0.000 0.433 89 A N -1.244 121.660 122.820 0.139 0.000 2.168 89 A HA 0.322 4.642 4.320 0.000 0.000 0.215 89 A C 1.422 178.978 177.584 -0.046 0.000 1.152 89 A CA 0.966 53.098 52.037 0.158 0.000 0.716 89 A CB -0.489 18.740 19.000 0.380 0.000 0.794 89 A HN 0.589 nan 8.150 nan 0.000 0.465 90 G N -2.492 106.257 108.800 -0.085 0.000 2.131 90 G HA2 -0.176 3.784 3.960 0.000 0.000 0.201 90 G HA3 -0.176 3.784 3.960 0.000 0.000 0.201 90 G C -0.194 174.450 174.900 -0.426 0.000 1.000 90 G CA -0.076 44.858 45.100 -0.276 0.000 0.680 90 G HN 0.311 nan 8.290 nan 0.000 0.514 91 F N 0.853 120.801 119.950 -0.002 0.000 2.480 91 F HA 0.782 5.310 4.527 0.000 0.000 0.329 91 F C 0.557 176.351 175.800 -0.011 0.000 1.091 91 F CA -0.382 57.611 58.000 -0.011 0.000 0.972 91 F CB 2.147 41.148 39.000 0.001 0.000 1.150 91 F HN 0.307 nan 8.300 nan 0.000 0.467 92 A N 3.617 126.536 122.820 0.164 0.000 2.317 92 A HA 0.766 5.086 4.320 0.000 0.000 0.327 92 A C -0.590 177.060 177.584 0.109 0.000 1.178 92 A CA -0.673 51.423 52.037 0.099 0.000 0.817 92 A CB 0.433 19.461 19.000 0.047 0.000 1.189 92 A HN 0.733 nan 8.150 nan 0.000 0.489 93 I N 2.788 123.404 120.570 0.077 0.000 2.416 93 I HA 0.229 4.399 4.170 0.000 0.000 0.288 93 I C 1.163 177.321 176.117 0.070 0.000 1.051 93 I CA -0.520 60.817 61.300 0.062 0.000 1.375 93 I CB 0.934 38.950 38.000 0.027 0.000 1.407 93 I HN 0.739 nan 8.210 nan 0.000 0.516 94 R N 4.124 124.678 120.500 0.090 0.000 2.103 94 R HA 0.208 4.548 4.340 0.000 0.000 0.212 94 R C 0.203 176.539 176.300 0.060 0.000 1.107 94 R CA 0.642 56.802 56.100 0.101 0.000 1.025 94 R CB -0.180 30.226 30.300 0.177 0.000 0.929 94 R HN 0.847 nan 8.270 nan 0.000 0.456 95 N N -0.805 117.923 118.700 0.045 0.000 2.710 95 N HA 0.140 4.880 4.740 0.000 0.000 0.257 95 N C -1.494 174.022 175.510 0.011 0.000 1.327 95 N CA -0.464 52.599 53.050 0.022 0.000 0.861 95 N CB 2.082 40.578 38.487 0.014 0.000 1.532 95 N HN -0.235 nan 8.380 nan 0.000 0.499 96 V N 0.576 120.492 119.914 0.003 0.000 2.656 96 V HA 0.454 4.574 4.120 0.000 0.000 0.307 96 V C -0.986 175.106 176.094 -0.004 0.000 1.051 96 V CA -0.483 61.815 62.300 -0.003 0.000 0.893 96 V CB 1.652 33.469 31.823 -0.010 0.000 0.999 96 V HN 0.874 nan 8.190 nan 0.000 0.426 97 D N 2.134 122.532 120.400 -0.003 0.000 2.527 97 D HA 0.838 5.478 4.640 0.000 0.000 0.233 97 D C -0.754 175.546 176.300 -0.000 0.000 1.063 97 D CA -0.022 53.976 54.000 -0.003 0.000 0.880 97 D CB 2.473 43.271 40.800 -0.003 0.000 1.457 97 D HN 0.778 nan 8.370 nan 0.000 0.475 98 S N 0.274 115.973 115.700 -0.001 0.000 2.565 98 S HA 0.745 5.215 4.470 0.000 0.000 0.269 98 S C -1.259 173.340 174.600 -0.002 0.000 1.153 98 S CA -0.820 57.380 58.200 -0.000 0.000 0.835 98 S CB 1.657 64.854 63.200 -0.006 0.000 1.122 98 S HN 0.296 nan 8.310 nan 0.000 0.462 99 T N 1.585 116.139 114.554 -0.000 0.000 2.893 99 T HA 0.683 5.033 4.350 0.000 0.000 0.293 99 T C -1.263 173.429 174.700 -0.013 0.000 1.027 99 T CA -0.390 61.707 62.100 -0.004 0.000 0.988 99 T CB 1.348 70.218 68.868 0.004 0.000 1.043 99 T HN 0.762 nan 8.240 nan 0.000 0.461 100 I N 3.079 123.637 120.570 -0.020 0.000 2.465 100 I HA 0.622 4.792 4.170 0.000 0.000 0.291 100 I C -1.497 174.602 176.117 -0.030 0.000 1.014 100 I CA -0.967 60.315 61.300 -0.030 0.000 1.093 100 I CB 0.911 38.888 38.000 -0.037 0.000 1.267 100 I HN 0.608 nan 8.210 nan 0.000 0.431 101 I N 7.859 128.409 120.570 -0.033 0.000 2.410 101 I HA 0.793 4.963 4.170 0.000 0.000 0.286 101 I C -0.459 175.633 176.117 -0.042 0.000 1.009 101 I CA -0.408 60.870 61.300 -0.036 0.000 1.111 101 I CB 1.515 39.495 38.000 -0.033 0.000 1.262 101 I HN 0.676 nan 8.210 nan 0.000 0.443 102 A N 4.849 127.641 122.820 -0.047 0.000 2.547 102 A HA 0.383 4.704 4.320 0.000 0.000 0.297 102 A C 0.164 177.719 177.584 -0.048 0.000 1.056 102 A CA -0.477 51.528 52.037 -0.053 0.000 0.688 102 A CB 2.152 21.103 19.000 -0.081 0.000 1.282 102 A HN 0.645 nan 8.150 nan 0.000 0.400 103 Q N 0.608 120.387 119.800 -0.035 0.000 2.123 103 Q HA 0.204 4.544 4.340 0.000 0.000 0.199 103 Q C 0.468 176.456 176.000 -0.021 0.000 0.966 103 Q CA 1.770 57.561 55.803 -0.019 0.000 0.845 103 Q CB 0.205 28.945 28.738 0.003 0.000 0.907 103 Q HN 1.412 nan 8.270 nan 0.000 0.439 104 A N 0.663 123.452 122.820 -0.053 0.000 2.608 104 A HA 0.607 4.927 4.320 0.000 0.000 0.292 104 A C -2.716 174.645 177.584 -0.371 0.000 1.066 104 A CA -1.117 50.862 52.037 -0.097 0.000 0.676 104 A CB 1.224 20.255 19.000 0.052 0.000 1.277 104 A HN 0.061 nan 8.150 nan 0.000 0.413 105 P HA 0.322 nan 4.420 nan 0.000 0.297 105 P C -0.972 176.261 177.300 -0.111 0.000 1.303 105 P CA -0.336 62.614 63.100 -0.250 0.000 0.753 105 P CB 0.384 31.924 31.700 -0.266 0.000 1.281 106 K N 0.623 121.009 120.400 -0.023 0.000 2.416 106 K HA 0.137 4.457 4.320 0.000 0.000 0.283 106 K C 0.981 177.602 176.600 0.035 0.000 1.037 106 K CA 0.164 56.450 56.287 -0.002 0.000 0.995 106 K CB 0.028 32.531 32.500 0.006 0.000 0.938 106 K HN 0.432 nan 8.250 nan 0.000 0.475 107 L N 1.454 122.688 121.223 0.020 0.000 2.575 107 L HA 0.054 4.394 4.340 0.000 0.000 0.228 107 L C 2.099 178.995 176.870 0.044 0.000 1.075 107 L CA 0.282 55.159 54.840 0.062 0.000 0.867 107 L CB -0.169 41.893 42.059 0.004 0.000 1.097 107 L HN 0.681 nan 8.230 nan 0.000 0.485 108 A N 1.537 124.352 122.820 -0.008 0.000 1.917 108 A HA -0.145 4.175 4.320 0.000 0.000 0.219 108 A C -0.170 177.364 177.584 -0.083 0.000 1.182 108 A CA 1.779 53.795 52.037 -0.035 0.000 0.633 108 A CB -1.736 17.242 19.000 -0.036 0.000 0.819 108 A HN 0.281 nan 8.150 nan 0.000 0.448 109 P HA -0.053 nan 4.420 nan 0.000 0.230 109 P C 0.222 177.266 177.300 -0.427 0.000 1.158 109 P CA 1.211 64.120 63.100 -0.320 0.000 0.769 109 P CB -0.116 31.314 31.700 -0.450 0.000 0.807 110 H N -2.609 116.445 119.070 -0.027 0.000 2.827 110 H HA 0.177 4.733 4.556 0.000 0.000 0.269 110 H C 1.658 176.969 175.328 -0.030 0.000 1.031 110 H CA -0.372 55.658 56.048 -0.029 0.000 1.202 110 H CB 0.113 29.854 29.762 -0.036 0.000 1.511 110 H HN -0.062 nan 8.280 nan 0.000 0.517 111 I N 1.239 121.836 120.570 0.045 0.000 2.163 111 I HA -0.239 3.931 4.170 0.000 0.000 0.243 111 I C 1.413 177.536 176.117 0.010 0.000 1.085 111 I CA 1.415 62.727 61.300 0.019 0.000 1.347 111 I CB -0.606 37.393 38.000 -0.001 0.000 1.044 111 I HN 0.291 nan 8.210 nan 0.000 0.408 112 D N 0.973 121.373 120.400 0.001 0.000 2.123 112 D HA -0.126 4.515 4.640 0.000 0.000 0.196 112 D C 2.279 178.583 176.300 0.007 0.000 0.992 112 D CA 1.618 55.617 54.000 -0.002 0.000 0.833 112 D CB -0.122 40.671 40.800 -0.011 0.000 0.954 112 D HN 0.326 nan 8.370 nan 0.000 0.455 113 A N 0.364 123.197 122.820 0.021 0.000 1.898 113 A HA -0.159 4.161 4.320 0.000 0.000 0.216 113 A C 2.247 179.840 177.584 0.015 0.000 1.181 113 A CA 1.344 53.397 52.037 0.026 0.000 0.620 113 A CB -0.545 18.488 19.000 0.056 0.000 0.819 113 A HN 0.145 nan 8.150 nan 0.000 0.442 114 M N -1.210 118.400 119.600 0.017 0.000 2.080 114 M HA -0.191 4.289 4.480 0.000 0.000 0.260 114 M C 2.434 178.730 176.300 -0.007 0.000 1.068 114 M CA 2.122 57.421 55.300 -0.001 0.000 1.109 114 M CB -0.390 32.209 32.600 -0.003 0.000 1.342 114 M HN 0.512 nan 8.290 nan 0.000 0.405 115 R N 0.592 121.090 120.500 -0.003 0.000 2.091 115 R HA -0.162 4.178 4.340 0.000 0.000 0.238 115 R C 2.144 178.441 176.300 -0.005 0.000 1.136 115 R CA 1.782 57.879 56.100 -0.005 0.000 0.959 115 R CB -0.311 29.986 30.300 -0.004 0.000 0.856 115 R HN 0.375 nan 8.270 nan 0.000 0.437 116 A N 1.288 124.106 122.820 -0.003 0.000 1.902 116 A HA -0.192 4.128 4.320 0.000 0.000 0.217 116 A C 1.806 179.387 177.584 -0.005 0.000 1.181 116 A CA 1.691 53.727 52.037 -0.003 0.000 0.623 116 A CB -0.614 18.386 19.000 -0.000 0.000 0.818 116 A HN 0.427 nan 8.150 nan 0.000 0.443 117 N N 0.196 118.892 118.700 -0.007 0.000 2.084 117 N HA -0.117 4.623 4.740 0.000 0.000 0.190 117 N C 1.614 177.116 175.510 -0.015 0.000 1.030 117 N CA 1.706 54.749 53.050 -0.012 0.000 0.849 117 N CB -0.514 37.962 38.487 -0.018 0.000 1.012 117 N HN 0.565 nan 8.380 nan 0.000 0.423 118 I N 1.032 121.592 120.570 -0.016 0.000 2.179 118 I HA -0.238 3.933 4.170 0.000 0.000 0.242 118 I C 2.300 178.409 176.117 -0.013 0.000 1.088 118 I CA 1.145 62.434 61.300 -0.018 0.000 1.357 118 I CB -0.323 37.666 38.000 -0.018 0.000 1.051 118 I HN 0.065 nan 8.210 nan 0.000 0.409 119 A N 0.684 123.498 122.820 -0.009 0.000 1.908 119 A HA -0.190 4.130 4.320 0.000 0.000 0.218 119 A C 2.537 180.118 177.584 -0.004 0.000 1.181 119 A CA 2.012 54.046 52.037 -0.005 0.000 0.627 119 A CB -0.940 18.058 19.000 -0.003 0.000 0.818 119 A HN 0.435 nan 8.150 nan 0.000 0.445 120 A N -0.013 122.804 122.820 -0.005 0.000 1.877 120 A HA -0.176 4.144 4.320 0.000 0.000 0.216 120 A C 1.790 179.372 177.584 -0.004 0.000 1.186 120 A CA 1.872 53.907 52.037 -0.003 0.000 0.620 120 A CB -0.645 18.353 19.000 -0.004 0.000 0.822 120 A HN 0.447 nan 8.150 nan 0.000 0.443 121 D N 0.037 120.432 120.400 -0.008 0.000 2.149 121 D HA -0.101 4.539 4.640 0.000 0.000 0.198 121 D C 1.657 177.951 176.300 -0.010 0.000 0.990 121 D CA 1.060 55.054 54.000 -0.011 0.000 0.839 121 D CB -0.241 40.548 40.800 -0.019 0.000 0.948 121 D HN 0.461 nan 8.370 nan 0.000 0.460 122 L N -0.053 121.163 121.223 -0.011 0.000 2.592 122 L HA 0.038 4.378 4.340 0.000 0.000 0.227 122 L C 0.218 177.088 176.870 0.001 0.000 1.127 122 L CA -0.079 54.755 54.840 -0.009 0.000 0.884 122 L CB -0.038 42.012 42.059 -0.014 0.000 1.065 122 L HN -0.074 nan 8.230 nan 0.000 0.457 123 D N 1.173 121.574 120.400 0.002 0.000 2.699 123 D HA -0.202 4.438 4.640 0.000 0.000 0.239 123 D C -0.523 175.782 176.300 0.008 0.000 1.136 123 D CA 0.710 54.714 54.000 0.006 0.000 0.668 123 D CB -1.015 39.791 40.800 0.010 0.000 1.060 123 D HN 0.176 nan 8.370 nan 0.000 0.429 124 L N 0.082 121.308 121.223 0.006 0.000 2.330 124 L HA 0.646 4.986 4.340 0.000 0.000 0.271 124 L C -1.566 175.308 176.870 0.007 0.000 1.013 124 L CA -1.919 52.926 54.840 0.008 0.000 0.816 124 L CB 1.662 43.726 42.059 0.007 0.000 1.287 124 L HN -0.070 nan 8.230 nan 0.000 0.435 125 P HA 0.102 nan 4.420 nan 0.000 0.272 125 P C 0.740 178.043 177.300 0.005 0.000 1.230 125 P CA -0.356 62.748 63.100 0.007 0.000 0.788 125 P CB 1.055 32.760 31.700 0.008 0.000 0.949 126 L N 0.792 122.017 121.223 0.003 0.000 2.127 126 L HA -0.182 4.158 4.340 0.000 0.000 0.211 126 L C 1.823 178.693 176.870 0.001 0.000 1.089 126 L CA 1.853 56.694 54.840 0.001 0.000 0.757 126 L CB -0.836 41.223 42.059 -0.000 0.000 0.899 126 L HN 0.476 nan 8.230 nan 0.000 0.434 127 D N -0.457 119.944 120.400 0.002 0.000 2.352 127 D HA -0.144 4.496 4.640 0.000 0.000 0.232 127 D C 1.571 177.873 176.300 0.003 0.000 1.055 127 D CA 0.515 54.516 54.000 0.002 0.000 0.891 127 D CB -0.102 40.700 40.800 0.002 0.000 0.897 127 D HN 0.274 nan 8.370 nan 0.000 0.529 128 R N -0.392 120.111 120.500 0.005 0.000 2.472 128 R HA 0.289 4.629 4.340 0.000 0.000 0.279 128 R C -0.533 175.769 176.300 0.004 0.000 0.953 128 R CA -0.133 55.972 56.100 0.007 0.000 1.088 128 R CB 1.478 31.787 30.300 0.014 0.000 1.197 128 R HN 0.009 nan 8.270 nan 0.000 0.536 129 V N 0.890 120.804 119.914 0.000 0.000 2.588 129 V HA 0.328 4.448 4.120 0.000 0.000 0.304 129 V C -1.000 175.091 176.094 -0.004 0.000 1.042 129 V CA -1.060 61.238 62.300 -0.003 0.000 0.877 129 V CB 2.002 33.822 31.823 -0.004 0.000 0.996 129 V HN 0.110 nan 8.190 nan 0.000 0.425 130 N N 2.535 121.232 118.700 -0.005 0.000 2.260 130 N HA 0.759 5.500 4.740 0.000 0.000 0.293 130 N C -1.683 173.823 175.510 -0.007 0.000 1.058 130 N CA -0.325 52.722 53.050 -0.006 0.000 0.824 130 N CB 2.306 40.789 38.487 -0.006 0.000 1.551 130 N HN 0.403 nan 8.380 nan 0.000 0.475 131 V N 2.823 122.733 119.914 -0.008 0.000 2.577 131 V HA 0.481 4.602 4.120 0.000 0.000 0.303 131 V C -0.735 175.354 176.094 -0.009 0.000 1.042 131 V CA -0.769 61.526 62.300 -0.009 0.000 0.872 131 V CB 1.698 33.515 31.823 -0.010 0.000 0.998 131 V HN 0.583 nan 8.190 nan 0.000 0.423 132 K N 3.196 123.590 120.400 -0.009 0.000 2.292 132 K HA 0.852 5.172 4.320 0.000 0.000 0.257 132 K C -0.451 176.142 176.600 -0.012 0.000 0.940 132 K CA -0.485 55.796 56.287 -0.010 0.000 0.811 132 K CB 2.594 35.089 32.500 -0.008 0.000 1.120 132 K HN 0.777 nan 8.250 nan 0.000 0.428 133 A N 3.372 126.184 122.820 -0.013 0.000 2.305 133 A HA 0.536 4.856 4.320 0.000 0.000 0.322 133 A C -0.687 176.886 177.584 -0.018 0.000 1.187 133 A CA -0.538 51.489 52.037 -0.017 0.000 0.825 133 A CB 0.629 19.620 19.000 -0.015 0.000 1.164 133 A HN 0.681 nan 8.150 nan 0.000 0.498 134 K N 0.379 120.767 120.400 -0.021 0.000 2.512 134 K HA 0.589 4.909 4.320 0.000 0.000 0.263 134 K C -0.419 176.164 176.600 -0.027 0.000 0.966 134 K CA -0.574 55.700 56.287 -0.022 0.000 0.851 134 K CB 2.328 34.817 32.500 -0.019 0.000 1.395 134 K HN 0.854 nan 8.250 nan 0.000 0.440 135 T N -2.477 112.061 114.554 -0.027 0.000 2.936 135 T HA 0.228 4.578 4.350 0.000 0.000 0.282 135 T C 0.464 175.142 174.700 -0.036 0.000 1.003 135 T CA -0.635 61.446 62.100 -0.031 0.000 1.005 135 T CB 1.020 69.873 68.868 -0.025 0.000 1.097 135 T HN 0.603 nan 8.240 nan 0.000 0.532 136 N N 0.105 118.777 118.700 -0.047 0.000 2.295 136 N HA -0.016 4.724 4.740 0.000 0.000 0.221 136 N C -0.457 175.025 175.510 -0.047 0.000 1.129 136 N CA -0.057 52.958 53.050 -0.058 0.000 0.836 136 N CB -0.069 38.359 38.487 -0.099 0.000 1.040 136 N HN 0.610 nan 8.380 nan 0.000 0.494 137 E N 1.002 121.182 120.200 -0.033 0.000 2.360 137 E HA -0.232 4.118 4.350 0.000 0.000 0.238 137 E C -0.155 176.431 176.600 -0.023 0.000 1.186 137 E CA 0.677 57.062 56.400 -0.024 0.000 0.719 137 E CB -1.336 28.352 29.700 -0.021 0.000 1.236 137 E HN 0.577 nan 8.360 nan 0.000 0.386 138 K N -2.326 118.059 120.400 -0.025 0.000 3.407 138 K HA -0.222 4.099 4.320 0.000 0.000 0.312 138 K C 0.284 176.869 176.600 -0.025 0.000 1.302 138 K CA 1.178 57.454 56.287 -0.019 0.000 0.931 138 K CB -1.248 31.247 32.500 -0.009 0.000 1.257 138 K HN 0.240 nan 8.250 nan 0.000 0.454 139 L N 0.732 121.930 121.223 -0.042 0.000 2.307 139 L HA 0.529 4.869 4.340 0.000 0.000 0.282 139 L C 1.327 178.146 176.870 -0.086 0.000 1.051 139 L CA 0.518 55.329 54.840 -0.049 0.000 0.804 139 L CB 1.496 43.527 42.059 -0.047 0.000 1.197 139 L HN 0.345 nan 8.230 nan 0.000 0.431 140 G N 1.701 110.467 108.800 -0.056 0.000 2.692 140 G HA2 -0.382 3.578 3.960 0.000 0.000 0.248 140 G HA3 -0.382 3.578 3.960 0.000 0.000 0.248 140 G C 0.248 175.116 174.900 -0.053 0.000 1.340 140 G CA 0.661 45.724 45.100 -0.062 0.000 0.896 140 G HN 0.884 nan 8.290 nan 0.000 0.570 141 Y N -1.297 119.018 120.300 0.025 0.000 2.256 141 Y HA 0.134 4.684 4.550 -0.000 0.000 0.288 141 Y C 2.735 178.652 175.900 0.027 0.000 1.155 141 Y CA 1.720 59.836 58.100 0.027 0.000 1.203 141 Y CB -0.635 37.843 38.460 0.030 0.000 0.980 141 Y HN 0.369 nan 8.280 nan 0.000 0.530 142 L N 0.729 121.727 121.223 -0.376 0.000 2.056 142 L HA -0.073 4.267 4.340 0.000 0.000 0.207 142 L C 2.824 179.646 176.870 -0.079 0.000 1.078 142 L CA 1.280 56.004 54.840 -0.192 0.000 0.749 142 L CB -1.072 40.811 42.059 -0.293 0.000 0.901 142 L HN 0.507 nan 8.230 nan 0.000 0.433 143 G N -0.248 108.499 108.800 -0.089 0.000 2.422 143 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 143 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 143 G C 1.665 176.567 174.900 0.004 0.000 1.140 143 G CA 0.198 45.277 45.100 -0.036 0.000 0.775 143 G HN 0.305 nan 8.290 nan 0.000 0.545 144 R N 0.020 120.535 120.500 0.026 0.000 2.313 144 R HA 0.192 4.532 4.340 0.000 0.000 0.199 144 R C 1.701 178.042 176.300 0.067 0.000 0.958 144 R CA 0.426 56.557 56.100 0.052 0.000 1.047 144 R CB 0.082 30.425 30.300 0.072 0.000 0.955 144 R HN 0.355 nan 8.270 nan 0.000 0.481 145 G N 1.627 110.467 108.800 0.067 0.000 2.160 145 G HA2 -0.314 3.646 3.960 0.000 0.000 0.251 145 G HA3 -0.314 3.646 3.960 0.000 0.000 0.251 145 G C 0.496 175.461 174.900 0.109 0.000 1.008 145 G CA 0.515 45.664 45.100 0.082 0.000 0.724 145 G HN 0.455 nan 8.290 nan 0.000 0.514 146 E N -0.490 119.792 120.200 0.136 0.000 2.274 146 E HA 0.323 4.674 4.350 0.000 0.000 0.194 146 E C 1.574 178.264 176.600 0.150 0.000 0.996 146 E CA 0.731 57.217 56.400 0.144 0.000 0.840 146 E CB 0.192 29.992 29.700 0.167 0.000 0.772 146 E HN 0.842 nan 8.360 nan 0.000 0.491 147 G N -0.078 108.830 108.800 0.181 0.000 2.548 147 G HA2 0.552 4.512 3.960 0.000 0.000 0.301 147 G HA3 0.552 4.512 3.960 0.000 0.000 0.301 147 G C -1.629 173.346 174.900 0.124 0.000 1.349 147 G CA -0.901 44.295 45.100 0.160 0.000 0.792 147 G HN -0.020 nan 8.290 nan 0.000 0.481 148 I N 0.351 120.979 120.570 0.097 0.000 2.545 148 I HA 0.446 4.616 4.170 0.000 0.000 0.292 148 I C -0.399 175.736 176.117 0.030 0.000 1.040 148 I CA -0.632 60.692 61.300 0.040 0.000 1.068 148 I CB 2.457 40.454 38.000 -0.004 0.000 1.251 148 I HN 0.585 nan 8.210 nan 0.000 0.424 149 E N 4.543 124.740 120.200 -0.005 0.000 2.207 149 E HA 0.804 5.154 4.350 0.000 0.000 0.270 149 E C -1.467 175.084 176.600 -0.082 0.000 0.927 149 E CA -0.703 55.658 56.400 -0.065 0.000 0.799 149 E CB 2.140 31.829 29.700 -0.018 0.000 1.172 149 E HN 0.717 nan 8.360 nan 0.000 0.404 150 A N 3.475 126.210 122.820 -0.142 0.000 2.435 150 A HA 0.525 4.845 4.320 0.000 0.000 0.304 150 A C -1.247 176.294 177.584 -0.073 0.000 1.064 150 A CA -0.661 51.324 52.037 -0.086 0.000 0.727 150 A CB 1.719 20.679 19.000 -0.068 0.000 1.284 150 A HN 0.661 nan 8.150 nan 0.000 0.415 151 Q N -0.226 119.573 119.800 -0.002 0.000 2.375 151 Q HA 0.737 5.077 4.340 0.000 0.000 0.271 151 Q C -0.766 175.256 176.000 0.036 0.000 1.074 151 Q CA -0.764 55.071 55.803 0.054 0.000 0.808 151 Q CB 2.644 31.431 28.738 0.082 0.000 1.327 151 Q HN 1.124 nan 8.270 nan 0.000 0.441 152 A N 0.874 123.724 122.820 0.049 0.000 2.539 152 A HA 0.940 5.260 4.320 0.000 0.000 0.296 152 A C -1.724 175.878 177.584 0.029 0.000 1.073 152 A CA -0.480 51.574 52.037 0.029 0.000 0.700 152 A CB 1.849 20.861 19.000 0.020 0.000 1.296 152 A HN 0.693 nan 8.150 nan 0.000 0.405 153 A N 0.179 123.009 122.820 0.015 0.000 2.422 153 A HA 0.929 5.249 4.320 0.000 0.000 0.302 153 A C -0.390 177.194 177.584 0.002 0.000 1.041 153 A CA 0.086 52.129 52.037 0.010 0.000 0.708 153 A CB 1.382 20.387 19.000 0.009 0.000 1.257 153 A HN 2.514 nan 8.150 nan 0.000 0.414 154 A N 1.298 124.117 122.820 -0.002 0.000 2.449 154 A HA 0.740 5.060 4.320 0.000 0.000 0.302 154 A C -1.439 176.148 177.584 0.005 0.000 1.048 154 A CA -0.443 51.591 52.037 -0.006 0.000 0.708 154 A CB 1.342 20.328 19.000 -0.024 0.000 1.274 154 A HN 1.785 nan 8.150 nan 0.000 0.410 155 L N 3.337 124.575 121.223 0.024 0.000 2.313 155 L HA 0.799 5.139 4.340 0.000 0.000 0.283 155 L C -0.282 176.650 176.870 0.104 0.000 1.013 155 L CA -0.355 54.524 54.840 0.065 0.000 0.816 155 L CB 1.696 43.793 42.059 0.062 0.000 1.236 155 L HN 1.012 nan 8.230 nan 0.000 0.419 156 V N 3.141 123.131 119.914 0.125 0.000 3.158 156 V HA 0.878 4.998 4.120 0.000 0.000 0.315 156 V C -1.275 174.956 176.094 0.228 0.000 1.148 156 V CA -0.790 61.598 62.300 0.147 0.000 1.042 156 V CB 1.907 33.760 31.823 0.049 0.000 1.101 156 V HN 0.683 nan 8.190 nan 0.000 0.448 157 V N 1.374 121.398 119.914 0.183 0.000 2.733 157 V HA 0.558 4.678 4.120 0.000 0.000 0.306 157 V C -0.216 175.924 176.094 0.078 0.000 1.084 157 V CA -0.772 61.521 62.300 -0.012 0.000 0.905 157 V CB 1.815 33.374 31.823 -0.441 0.000 1.010 157 V HN 1.141 nan 8.190 nan 0.000 0.424 158 R N 5.221 125.730 120.500 0.016 0.000 2.288 158 R HA 0.271 4.611 4.340 0.000 0.000 0.330 158 R C 0.189 176.340 176.300 -0.248 0.000 1.069 158 R CA -0.193 55.725 56.100 -0.303 0.000 0.941 158 R CB 0.431 30.508 30.300 -0.373 0.000 0.998 158 R HN 0.765 nan 8.270 nan 0.000 0.452 159 E N 0.000 120.061 120.200 -0.232 0.000 2.725 159 E HA 0.000 4.350 4.350 0.000 0.000 0.291 159 E CA 0.000 56.307 56.400 -0.155 0.000 0.976 159 E CB 0.000 29.635 29.700 -0.108 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440