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 1m6z_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGDAEAGQGK VAVCGACHGV DGNSPAPNFP KLAGQGERYL LKQLQDIKAG DATA SEQUENCE STPGAPEGVG RKVLEMTGML DPLSDQDLED IAAYFSSQKG SVGYADPALA DATA SEQUENCE KQGEKLFRGG KLDQGMPACT GCHAPNGVGN DLAGFPKLGG QHAAYTAKQL DATA SEQUENCE TDFREGNRTN DGDTMIMRGV AAKLSNKDIE ALSSYIQGLH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.043 52.037 0.011 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 G N -0.107 108.703 108.800 0.016 0.000 2.528 2 G HA2 0.499 4.458 3.960 -0.001 0.000 0.289 2 G HA3 0.499 4.458 3.960 -0.001 0.000 0.289 2 G C -0.784 174.125 174.900 0.015 0.000 1.192 2 G CA -0.067 45.042 45.100 0.016 0.000 0.921 2 G HN 0.690 nan 8.290 nan 0.000 0.512 3 D N 0.461 120.867 120.400 0.010 0.000 2.411 3 D HA 0.415 5.054 4.640 -0.001 0.000 0.225 3 D C 1.222 177.532 176.300 0.016 0.000 1.156 3 D CA -0.071 53.934 54.000 0.008 0.000 0.874 3 D CB 1.153 41.952 40.800 -0.003 0.000 1.034 3 D HN 0.263 nan 8.370 nan 0.000 0.502 4 A N 4.057 126.898 122.820 0.035 0.000 1.930 4 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 4 A C 1.900 179.532 177.584 0.080 0.000 1.175 4 A CA 1.288 53.373 52.037 0.081 0.000 0.627 4 A CB -0.405 18.641 19.000 0.077 0.000 0.815 4 A HN 0.703 nan 8.150 nan 0.000 0.443 5 E N -0.022 120.199 120.200 0.036 0.000 2.077 5 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 5 E C 2.093 178.660 176.600 -0.055 0.000 0.989 5 E CA 1.075 57.477 56.400 0.003 0.000 0.800 5 E CB -0.237 29.463 29.700 -0.000 0.000 0.746 5 E HN 0.543 nan 8.360 nan 0.000 0.452 6 A N 0.670 123.461 122.820 -0.048 0.000 1.930 6 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 6 A C 2.415 179.923 177.584 -0.125 0.000 1.175 6 A CA 1.503 53.496 52.037 -0.073 0.000 0.627 6 A CB -1.046 17.927 19.000 -0.046 0.000 0.815 6 A HN 0.443 nan 8.150 nan 0.000 0.443 7 G N -0.755 107.973 108.800 -0.120 0.000 2.448 7 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.219 7 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.219 7 G C 1.543 176.140 174.900 -0.506 0.000 1.127 7 G CA 1.047 46.031 45.100 -0.193 0.000 0.766 7 G HN 0.658 nan 8.290 nan 0.000 0.552 8 Q N 0.185 119.593 119.800 -0.653 0.000 2.181 8 Q HA -0.034 4.305 4.340 -0.001 0.000 0.205 8 Q C 2.340 177.972 176.000 -0.613 0.000 0.980 8 Q CA 1.454 56.589 55.803 -1.114 0.000 0.862 8 Q CB -0.456 27.922 28.738 -0.600 0.000 0.905 8 Q HN 0.375 nan 8.270 nan 0.000 0.429 9 G N -0.190 108.400 108.800 -0.350 0.000 2.985 9 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.209 9 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.209 9 G C 0.605 175.397 174.900 -0.180 0.000 1.165 9 G CA -0.125 44.844 45.100 -0.218 0.000 0.776 9 G HN 0.209 nan 8.290 nan 0.000 0.541 10 K N 0.343 120.613 120.400 -0.216 0.000 2.478 10 K HA 0.219 4.538 4.320 -0.001 0.000 0.205 10 K C 0.708 177.247 176.600 -0.102 0.000 1.033 10 K CA -0.014 56.194 56.287 -0.131 0.000 1.091 10 K CB 1.349 33.785 32.500 -0.106 0.000 0.844 10 K HN 0.239 nan 8.250 nan 0.000 0.507 11 V N -3.846 115.987 119.914 -0.134 0.000 3.078 11 V HA 0.389 4.508 4.120 -0.001 0.000 0.344 11 V C 1.359 177.460 176.094 0.012 0.000 1.409 11 V CA -0.018 62.260 62.300 -0.037 0.000 1.146 11 V CB 0.458 32.228 31.823 -0.087 0.000 1.126 11 V HN 0.079 nan 8.190 nan 0.000 0.513 12 A N 0.752 123.560 122.820 -0.020 0.000 1.902 12 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 12 A C 2.202 179.801 177.584 0.026 0.000 1.181 12 A CA 2.280 54.317 52.037 -0.000 0.000 0.623 12 A CB -0.528 18.462 19.000 -0.015 0.000 0.818 12 A HN 0.797 nan 8.150 nan 0.000 0.443 13 V N -0.232 119.697 119.914 0.024 0.000 2.626 13 V HA -0.242 3.877 4.120 -0.001 0.000 0.252 13 V C 2.244 178.361 176.094 0.038 0.000 1.067 13 V CA 2.200 64.514 62.300 0.023 0.000 1.081 13 V CB -0.807 31.025 31.823 0.015 0.000 0.686 13 V HN 0.725 nan 8.190 nan 0.000 0.468 14 C N 0.458 119.812 119.300 0.090 0.000 2.448 14 C HA 0.130 4.590 4.460 -0.001 0.000 0.280 14 C C 2.727 177.795 174.990 0.131 0.000 1.398 14 C CA 0.222 59.331 59.018 0.150 0.000 1.774 14 C CB -1.832 26.077 27.740 0.282 0.000 1.888 14 C HN 0.654 nan 8.230 nan 0.000 0.519 15 G N 0.996 109.864 108.800 0.113 0.000 2.422 15 G HA2 0.026 3.985 3.960 -0.001 0.000 0.218 15 G HA3 0.026 3.985 3.960 -0.001 0.000 0.218 15 G C 1.867 176.799 174.900 0.053 0.000 1.140 15 G CA 0.880 46.049 45.100 0.115 0.000 0.775 15 G HN 0.588 nan 8.290 nan 0.000 0.545 16 A N -0.272 122.552 122.820 0.006 0.000 1.978 16 A HA -0.096 4.224 4.320 -0.001 0.000 0.220 16 A C 2.470 180.020 177.584 -0.058 0.000 1.170 16 A CA 1.959 53.988 52.037 -0.014 0.000 0.636 16 A CB -0.714 18.270 19.000 -0.027 0.000 0.810 16 A HN 0.449 nan 8.150 nan 0.000 0.448 17 C N -2.926 116.245 119.300 -0.215 0.000 2.469 17 C HA 0.203 4.663 4.460 -0.001 0.000 0.309 17 C C 2.190 176.960 174.990 -0.367 0.000 1.385 17 C CA 0.448 59.139 59.018 -0.546 0.000 1.890 17 C CB -0.937 26.032 27.740 -1.285 0.000 2.245 17 C HN 0.687 nan 8.230 nan 0.000 0.530 18 H N 0.628 119.631 119.070 -0.112 0.000 2.575 18 H HA 0.306 4.861 4.556 -0.001 0.000 0.267 18 H C 1.275 176.619 175.328 0.027 0.000 0.966 18 H CA 1.167 57.175 56.048 -0.067 0.000 1.165 18 H CB -0.007 29.629 29.762 -0.210 0.000 1.433 18 H HN 0.577 nan 8.280 nan 0.000 0.544 19 G N 0.692 109.589 108.800 0.162 0.000 2.705 19 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.686 19 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.686 19 G C 1.100 176.145 174.900 0.241 0.000 1.285 19 G CA -0.024 45.177 45.100 0.169 0.000 0.800 19 G HN 0.264 nan 8.290 nan 0.000 0.611 20 V N -1.765 118.267 119.914 0.197 0.000 2.469 20 V HA -0.067 4.052 4.120 -0.001 0.000 0.251 20 V C 1.993 178.288 176.094 0.336 0.000 1.064 20 V CA 2.765 65.199 62.300 0.222 0.000 1.066 20 V CB -0.394 31.514 31.823 0.141 0.000 0.667 20 V HN 1.136 nan 8.190 nan 0.000 0.461 21 D N -0.260 120.310 120.400 0.283 0.000 2.363 21 D HA 0.272 4.912 4.640 -0.001 0.000 0.214 21 D C 1.564 178.046 176.300 0.303 0.000 1.093 21 D CA 0.518 54.663 54.000 0.242 0.000 0.837 21 D CB 0.264 41.131 40.800 0.112 0.000 0.948 21 D HN 0.924 nan 8.370 nan 0.000 0.507 22 G N 0.589 109.619 108.800 0.383 0.000 2.157 22 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.248 22 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.248 22 G C -0.256 174.674 174.900 0.051 0.000 0.979 22 G CA -0.268 44.917 45.100 0.143 0.000 0.650 22 G HN 0.362 nan 8.290 nan 0.000 0.529 23 N N 0.885 119.639 118.700 0.091 0.000 2.621 23 N HA 0.475 5.214 4.740 -0.001 0.000 0.237 23 N C -0.592 174.989 175.510 0.118 0.000 0.997 23 N CA 0.235 53.324 53.050 0.065 0.000 0.918 23 N CB 1.577 40.090 38.487 0.043 0.000 1.122 23 N HN 0.239 nan 8.380 nan 0.000 0.510 24 S N 1.907 117.710 115.700 0.173 0.000 2.565 24 S HA 0.487 4.956 4.470 -0.001 0.000 0.290 24 S C -1.428 173.323 174.600 0.252 0.000 1.150 24 S CA -1.688 56.632 58.200 0.199 0.000 1.058 24 S CB 1.197 64.523 63.200 0.209 0.000 1.032 24 S HN 0.308 nan 8.310 nan 0.000 0.510 25 P HA 0.145 nan 4.420 nan 0.000 0.227 25 P C 0.072 177.329 177.300 -0.072 0.000 1.161 25 P CA 0.221 63.384 63.100 0.105 0.000 0.788 25 P CB -0.198 31.534 31.700 0.053 0.000 0.822 26 A N 2.852 125.638 122.820 -0.058 0.000 2.515 26 A HA 0.183 4.502 4.320 -0.001 0.000 0.263 26 A C -1.030 176.261 177.584 -0.488 0.000 1.096 26 A CA -0.840 51.069 52.037 -0.214 0.000 0.769 26 A CB -0.460 18.460 19.000 -0.133 0.000 1.040 26 A HN 0.121 nan 8.150 nan 0.000 0.505 27 P HA -0.145 nan 4.420 nan 0.000 0.226 27 P C 0.694 177.771 177.300 -0.372 0.000 1.153 27 P CA 1.105 63.783 63.100 -0.702 0.000 0.777 27 P CB 0.080 31.578 31.700 -0.337 0.000 0.794 28 N N -0.845 117.629 118.700 -0.377 0.000 2.415 28 N HA -0.049 4.690 4.740 -0.001 0.000 0.176 28 N C 0.048 175.524 175.510 -0.056 0.000 1.042 28 N CA 0.230 53.129 53.050 -0.251 0.000 0.902 28 N CB -0.519 37.695 38.487 -0.455 0.000 0.986 28 N HN 0.016 nan 8.380 nan 0.000 0.447 29 F N 3.051 122.989 119.950 -0.021 0.000 2.410 29 F HA 0.483 5.010 4.527 -0.001 0.000 0.349 29 F C -1.926 173.854 175.800 -0.033 0.000 1.117 29 F CA -3.467 54.492 58.000 -0.069 0.000 1.104 29 F CB 0.833 39.709 39.000 -0.207 0.000 1.122 29 F HN -0.132 nan 8.300 nan 0.000 0.483 30 P HA 0.055 nan 4.420 nan 0.000 0.271 30 P C -0.717 176.554 177.300 -0.049 0.000 1.216 30 P CA -0.356 62.476 63.100 -0.446 0.000 0.776 30 P CB 0.703 31.724 31.700 -1.131 0.000 0.881 31 K N 2.371 122.706 120.400 -0.108 0.000 2.401 31 K HA 0.149 4.469 4.320 -0.001 0.000 0.278 31 K C 0.998 177.495 176.600 -0.171 0.000 1.018 31 K CA -0.109 56.109 56.287 -0.115 0.000 0.981 31 K CB 0.317 32.704 32.500 -0.189 0.000 0.933 31 K HN 0.447 nan 8.250 nan 0.000 0.477 32 L N 1.678 122.760 121.223 -0.236 0.000 2.609 32 L HA 0.186 4.525 4.340 -0.001 0.000 0.230 32 L C 0.725 177.515 176.870 -0.133 0.000 1.087 32 L CA -0.273 54.378 54.840 -0.315 0.000 0.874 32 L CB 0.386 41.946 42.059 -0.831 0.000 1.114 32 L HN 0.598 nan 8.230 nan 0.000 0.488 33 A N 0.726 123.506 122.820 -0.066 0.000 2.492 33 A HA 0.422 4.741 4.320 -0.001 0.000 0.254 33 A C 1.422 179.000 177.584 -0.010 0.000 1.091 33 A CA 0.766 52.807 52.037 0.007 0.000 0.768 33 A CB -0.280 18.724 19.000 0.006 0.000 1.028 33 A HN 0.575 nan 8.150 nan 0.000 0.498 34 G N 0.957 109.759 108.800 0.003 0.000 2.179 34 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.260 34 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.260 34 G C 0.419 175.332 174.900 0.021 0.000 0.977 34 G CA 0.687 45.789 45.100 0.003 0.000 0.641 34 G HN 1.190 nan 8.290 nan 0.000 0.533 35 Q N 1.209 121.030 119.800 0.036 0.000 2.395 35 Q HA 0.524 4.864 4.340 -0.001 0.000 0.271 35 Q C 1.157 177.217 176.000 0.099 0.000 1.026 35 Q CA 0.699 56.544 55.803 0.070 0.000 0.900 35 Q CB 0.384 29.186 28.738 0.105 0.000 1.266 35 Q HN 0.910 nan 8.270 nan 0.000 0.430 36 G N 2.275 111.145 108.800 0.116 0.000 2.414 36 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.236 36 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.236 36 G C 0.312 175.297 174.900 0.143 0.000 1.293 36 G CA 0.117 45.286 45.100 0.115 0.000 0.869 36 G HN 0.938 nan 8.290 nan 0.000 0.556 37 E N 1.533 121.790 120.200 0.096 0.000 2.072 37 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 37 E C 2.303 178.954 176.600 0.085 0.000 0.985 37 E CA 0.822 57.274 56.400 0.086 0.000 0.801 37 E CB -0.008 29.726 29.700 0.056 0.000 0.750 37 E HN 0.621 nan 8.360 nan 0.000 0.452 38 R N -0.570 119.979 120.500 0.081 0.000 2.073 38 R HA -0.211 4.128 4.340 -0.001 0.000 0.234 38 R C 2.386 178.745 176.300 0.099 0.000 1.134 38 R CA 1.716 57.857 56.100 0.068 0.000 0.952 38 R CB -0.517 29.810 30.300 0.045 0.000 0.850 38 R HN 0.305 nan 8.270 nan 0.000 0.433 39 Y N 1.294 121.622 120.300 0.047 0.000 2.128 39 Y HA -0.227 4.323 4.550 -0.001 0.000 0.284 39 Y C 1.941 177.883 175.900 0.070 0.000 1.154 39 Y CA 1.844 59.990 58.100 0.077 0.000 1.149 39 Y CB -0.356 38.167 38.460 0.105 0.000 0.976 39 Y HN 0.053 nan 8.280 nan 0.000 0.505 40 L N -0.680 120.576 121.223 0.054 0.000 2.042 40 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 40 L C 2.459 179.283 176.870 -0.077 0.000 1.076 40 L CA 1.323 56.142 54.840 -0.036 0.000 0.749 40 L CB -0.778 41.330 42.059 0.082 0.000 0.893 40 L HN 0.353 nan 8.230 nan 0.000 0.432 41 L N 0.373 121.582 121.223 -0.023 0.000 2.017 41 L HA -0.242 4.097 4.340 -0.001 0.000 0.208 41 L C 2.591 179.428 176.870 -0.055 0.000 1.073 41 L CA 1.890 56.719 54.840 -0.018 0.000 0.745 41 L CB -0.617 41.446 42.059 0.007 0.000 0.894 41 L HN 0.156 nan 8.230 nan 0.000 0.432 42 K N -1.340 119.009 120.400 -0.085 0.000 2.032 42 K HA -0.223 4.096 4.320 -0.001 0.000 0.209 42 K C 2.076 178.594 176.600 -0.137 0.000 1.048 42 K CA 1.625 57.857 56.287 -0.091 0.000 0.927 42 K CB -0.100 32.358 32.500 -0.070 0.000 0.712 42 K HN 0.371 nan 8.250 nan 0.000 0.441 43 Q N 0.711 120.349 119.800 -0.269 0.000 2.119 43 Q HA -0.104 4.235 4.340 -0.001 0.000 0.201 43 Q C 2.288 178.223 176.000 -0.109 0.000 0.972 43 Q CA 1.205 56.871 55.803 -0.229 0.000 0.847 43 Q CB -0.263 28.268 28.738 -0.345 0.000 0.903 43 Q HN 0.399 nan 8.270 nan 0.000 0.433 44 L N 0.532 121.702 121.223 -0.089 0.000 2.012 44 L HA -0.255 4.085 4.340 -0.001 0.000 0.210 44 L C 2.553 179.409 176.870 -0.023 0.000 1.073 44 L CA 1.414 56.232 54.840 -0.038 0.000 0.748 44 L CB -0.456 41.596 42.059 -0.012 0.000 0.891 44 L HN 0.268 nan 8.230 nan 0.000 0.431 45 Q N -0.312 119.472 119.800 -0.026 0.000 2.084 45 Q HA -0.211 4.128 4.340 -0.001 0.000 0.202 45 Q C 1.869 177.865 176.000 -0.008 0.000 0.978 45 Q CA 1.602 57.398 55.803 -0.012 0.000 0.844 45 Q CB -0.113 28.619 28.738 -0.009 0.000 0.898 45 Q HN 0.467 nan 8.270 nan 0.000 0.426 46 D N 0.533 120.924 120.400 -0.015 0.000 2.097 46 D HA -0.108 4.531 4.640 -0.001 0.000 0.197 46 D C 1.838 178.140 176.300 0.003 0.000 0.984 46 D CA 0.979 54.978 54.000 -0.002 0.000 0.826 46 D CB -0.098 40.700 40.800 -0.003 0.000 0.973 46 D HN 0.231 nan 8.370 nan 0.000 0.460 47 I N 0.672 121.240 120.570 -0.003 0.000 2.252 47 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 47 I C 2.410 178.533 176.117 0.009 0.000 1.102 47 I CA 0.859 62.163 61.300 0.007 0.000 1.385 47 I CB -0.143 37.861 38.000 0.007 0.000 1.064 47 I HN -0.037 nan 8.210 nan 0.000 0.414 48 K N 1.589 121.993 120.400 0.005 0.000 2.032 48 K HA -0.203 4.116 4.320 -0.001 0.000 0.209 48 K C 2.191 178.796 176.600 0.009 0.000 1.048 48 K CA 1.676 57.968 56.287 0.008 0.000 0.927 48 K CB -0.130 32.373 32.500 0.006 0.000 0.712 48 K HN 0.273 nan 8.250 nan 0.000 0.441 49 A N 0.398 123.223 122.820 0.008 0.000 1.898 49 A HA -0.025 4.295 4.320 -0.001 0.000 0.216 49 A C 2.285 179.876 177.584 0.012 0.000 1.181 49 A CA 1.730 53.773 52.037 0.010 0.000 0.620 49 A CB -0.884 18.122 19.000 0.011 0.000 0.819 49 A HN 0.555 nan 8.150 nan 0.000 0.442 50 G N -1.669 107.140 108.800 0.014 0.000 2.777 50 G HA2 0.175 4.135 3.960 -0.001 0.000 0.211 50 G HA3 0.175 4.135 3.960 -0.001 0.000 0.211 50 G C 1.144 176.053 174.900 0.015 0.000 1.149 50 G CA 0.975 46.084 45.100 0.015 0.000 0.785 50 G HN 0.471 nan 8.290 nan 0.000 0.536 51 S N -0.324 115.385 115.700 0.015 0.000 2.578 51 S HA 0.183 4.653 4.470 -0.001 0.000 0.231 51 S C 0.785 175.393 174.600 0.013 0.000 0.994 51 S CA -0.280 57.929 58.200 0.015 0.000 0.956 51 S CB 0.666 63.877 63.200 0.018 0.000 0.870 51 S HN 0.272 nan 8.310 nan 0.000 0.494 52 T N 4.287 118.848 114.554 0.011 0.000 2.918 52 T HA 0.247 4.596 4.350 -0.001 0.000 0.302 52 T C -2.860 171.846 174.700 0.009 0.000 1.045 52 T CA -1.793 60.312 62.100 0.010 0.000 1.114 52 T CB 0.260 69.134 68.868 0.009 0.000 0.965 52 T HN -0.063 nan 8.240 nan 0.000 0.540 53 P HA 0.209 nan 4.420 nan 0.000 0.261 53 P C 0.726 178.030 177.300 0.008 0.000 1.183 53 P CA 0.815 63.919 63.100 0.008 0.000 0.761 53 P CB 0.158 31.862 31.700 0.007 0.000 0.785 54 G N 2.154 110.959 108.800 0.008 0.000 2.136 54 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.242 54 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.242 54 G C 0.471 175.376 174.900 0.008 0.000 0.989 54 G CA -0.099 45.006 45.100 0.008 0.000 0.682 54 G HN 0.838 nan 8.290 nan 0.000 0.522 55 A N 0.500 123.326 122.820 0.009 0.000 2.466 55 A HA 0.588 4.907 4.320 -0.001 0.000 0.238 55 A C -0.775 176.815 177.584 0.010 0.000 1.074 55 A CA -0.085 51.958 52.037 0.010 0.000 0.774 55 A CB 0.003 19.009 19.000 0.011 0.000 1.015 55 A HN 0.330 nan 8.150 nan 0.000 0.498 56 P HA 0.144 nan 4.420 nan 0.000 0.268 56 P C -0.237 177.070 177.300 0.012 0.000 1.205 56 P CA -0.200 62.906 63.100 0.011 0.000 0.771 56 P CB 0.404 32.111 31.700 0.011 0.000 0.858 57 E N 1.291 121.498 120.200 0.012 0.000 2.360 57 E HA 0.293 4.643 4.350 -0.001 0.000 0.269 57 E C 0.897 177.505 176.600 0.015 0.000 1.022 57 E CA 0.268 56.676 56.400 0.012 0.000 0.887 57 E CB -0.409 29.297 29.700 0.011 0.000 0.990 57 E HN 0.763 nan 8.360 nan 0.000 0.426 58 G N 2.736 111.546 108.800 0.017 0.000 2.176 58 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.253 58 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.253 58 G C 0.088 175.002 174.900 0.023 0.000 0.979 58 G CA 0.090 45.202 45.100 0.020 0.000 0.641 58 G HN 0.517 nan 8.290 nan 0.000 0.530 59 V N 1.064 120.990 119.914 0.021 0.000 2.607 59 V HA 0.636 4.755 4.120 -0.001 0.000 0.289 59 V C 1.786 177.894 176.094 0.023 0.000 1.053 59 V CA 0.969 63.282 62.300 0.021 0.000 0.996 59 V CB 0.681 32.514 31.823 0.018 0.000 0.995 59 V HN 1.932 nan 8.190 nan 0.000 0.476 60 G N 4.771 113.587 108.800 0.027 0.000 2.634 60 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.309 60 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.309 60 G C 0.152 175.071 174.900 0.031 0.000 1.265 60 G CA 0.811 45.928 45.100 0.027 0.000 0.998 60 G HN 0.911 nan 8.290 nan 0.000 0.551 61 R N 0.507 121.022 120.500 0.025 0.000 2.483 61 R HA 0.496 4.836 4.340 -0.001 0.000 0.303 61 R C -0.355 175.958 176.300 0.022 0.000 0.987 61 R CA -0.585 55.530 56.100 0.025 0.000 0.881 61 R CB 0.956 31.274 30.300 0.029 0.000 1.177 61 R HN 0.585 nan 8.270 nan 0.000 0.451 62 K N 4.352 124.763 120.400 0.020 0.000 2.284 62 K HA 0.216 4.535 4.320 -0.001 0.000 0.287 62 K C -1.159 175.456 176.600 0.026 0.000 1.081 62 K CA -0.352 55.947 56.287 0.020 0.000 0.910 62 K CB 1.016 33.526 32.500 0.016 0.000 1.088 62 K HN 0.298 nan 8.250 nan 0.000 0.478 63 V N 7.580 127.514 119.914 0.033 0.000 2.284 63 V HA 0.107 4.227 4.120 -0.001 0.000 0.274 63 V C 1.182 177.299 176.094 0.039 0.000 1.023 63 V CA -0.511 61.817 62.300 0.047 0.000 0.808 63 V CB 0.963 32.824 31.823 0.063 0.000 1.035 63 V HN 0.907 nan 8.190 nan 0.000 0.445 64 L N 2.284 123.529 121.223 0.037 0.000 2.079 64 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 64 L C 2.187 179.075 176.870 0.030 0.000 1.081 64 L CA 1.510 56.368 54.840 0.030 0.000 0.752 64 L CB -0.082 41.995 42.059 0.030 0.000 0.896 64 L HN 0.618 nan 8.230 nan 0.000 0.433 65 E N -0.641 119.584 120.200 0.041 0.000 2.333 65 E HA -0.160 4.190 4.350 -0.001 0.000 0.198 65 E C 1.529 178.126 176.600 -0.005 0.000 1.007 65 E CA 0.981 57.396 56.400 0.025 0.000 0.845 65 E CB -0.005 29.723 29.700 0.048 0.000 0.766 65 E HN 0.469 nan 8.360 nan 0.000 0.507 66 M N -0.023 119.583 119.600 0.010 0.000 2.496 66 M HA 0.118 4.597 4.480 -0.001 0.000 0.330 66 M C -0.188 176.120 176.300 0.013 0.000 1.133 66 M CA -0.080 55.226 55.300 0.010 0.000 0.964 66 M CB 0.842 33.458 32.600 0.027 0.000 1.401 66 M HN -0.206 nan 8.290 nan 0.000 0.520 67 T N 1.315 115.877 114.554 0.012 0.000 2.866 67 T HA 0.131 4.481 4.350 -0.001 0.000 0.293 67 T C 1.270 175.976 174.700 0.009 0.000 1.005 67 T CA 1.673 63.780 62.100 0.012 0.000 1.162 67 T CB 0.440 69.315 68.868 0.012 0.000 0.968 67 T HN 0.799 nan 8.240 nan 0.000 0.530 68 G N 3.449 112.255 108.800 0.010 0.000 2.220 68 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.269 68 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.269 68 G C 1.058 175.963 174.900 0.008 0.000 0.977 68 G CA 0.669 45.774 45.100 0.008 0.000 0.634 68 G HN 0.672 nan 8.290 nan 0.000 0.539 69 M N -0.466 119.140 119.600 0.010 0.000 2.175 69 M HA 0.162 4.641 4.480 -0.001 0.000 0.264 69 M C 2.293 178.601 176.300 0.014 0.000 1.063 69 M CA 1.589 56.896 55.300 0.011 0.000 1.119 69 M CB -0.130 32.478 32.600 0.014 0.000 1.377 69 M HN 0.370 nan 8.290 nan 0.000 0.415 70 L N -1.100 120.131 121.223 0.014 0.000 2.592 70 L HA -0.039 4.301 4.340 -0.001 0.000 0.227 70 L C 1.259 178.135 176.870 0.010 0.000 1.127 70 L CA -0.206 54.643 54.840 0.014 0.000 0.884 70 L CB -0.511 41.556 42.059 0.015 0.000 1.065 70 L HN 0.136 nan 8.230 nan 0.000 0.457 71 D N 1.196 121.601 120.400 0.008 0.000 2.123 71 D HA -0.126 4.513 4.640 -0.001 0.000 0.196 71 D C -0.470 175.832 176.300 0.004 0.000 0.992 71 D CA 1.364 55.368 54.000 0.006 0.000 0.833 71 D CB -1.065 39.738 40.800 0.006 0.000 0.954 71 D HN 0.305 nan 8.370 nan 0.000 0.455 72 P HA 0.054 nan 4.420 nan 0.000 0.245 72 P C 0.157 177.457 177.300 0.000 0.000 1.212 72 P CA 0.237 63.338 63.100 0.001 0.000 0.774 72 P CB 0.114 31.814 31.700 -0.001 0.000 0.999 73 L N 0.229 121.453 121.223 0.002 0.000 2.312 73 L HA 0.262 4.602 4.340 -0.001 0.000 0.281 73 L C 1.137 178.008 176.870 0.002 0.000 1.070 73 L CA -0.684 54.157 54.840 0.001 0.000 0.805 73 L CB 1.061 43.123 42.059 0.006 0.000 1.174 73 L HN -0.053 nan 8.230 nan 0.000 0.434 74 S N 0.259 115.959 115.700 -0.001 0.000 2.655 74 S HA 0.130 4.599 4.470 -0.001 0.000 0.265 74 S C 0.614 175.215 174.600 0.002 0.000 1.240 74 S CA -0.703 57.497 58.200 0.000 0.000 0.986 74 S CB 1.117 64.315 63.200 -0.002 0.000 0.985 74 S HN 0.609 nan 8.310 nan 0.000 0.562 75 D N 0.448 120.849 120.400 0.002 0.000 2.133 75 D HA -0.130 4.510 4.640 -0.001 0.000 0.195 75 D C 1.876 178.178 176.300 0.004 0.000 0.997 75 D CA 1.600 55.602 54.000 0.004 0.000 0.840 75 D CB -0.367 40.435 40.800 0.003 0.000 0.947 75 D HN 0.615 nan 8.370 nan 0.000 0.452 76 Q N 0.606 120.407 119.800 0.002 0.000 2.119 76 Q HA -0.101 4.239 4.340 -0.001 0.000 0.201 76 Q C 1.315 177.315 176.000 -0.000 0.000 0.972 76 Q CA 1.194 56.997 55.803 0.001 0.000 0.847 76 Q CB -0.248 28.489 28.738 -0.002 0.000 0.903 76 Q HN 0.198 nan 8.270 nan 0.000 0.433 77 D N -0.407 119.991 120.400 -0.003 0.000 2.117 77 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 77 D C 1.819 178.122 176.300 0.005 0.000 0.987 77 D CA 0.921 54.918 54.000 -0.006 0.000 0.829 77 D CB -0.093 40.702 40.800 -0.008 0.000 0.961 77 D HN 0.299 nan 8.370 nan 0.000 0.460 78 L N 0.816 122.046 121.223 0.012 0.000 2.083 78 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 78 L C 2.342 179.230 176.870 0.031 0.000 1.083 78 L CA 1.048 55.902 54.840 0.024 0.000 0.752 78 L CB -0.364 41.705 42.059 0.017 0.000 0.899 78 L HN 0.026 nan 8.230 nan 0.000 0.433 79 E N 0.101 120.314 120.200 0.021 0.000 2.072 79 E HA -0.202 4.148 4.350 -0.001 0.000 0.191 79 E C 1.704 178.322 176.600 0.030 0.000 0.985 79 E CA 1.181 57.596 56.400 0.025 0.000 0.801 79 E CB -0.051 29.658 29.700 0.016 0.000 0.750 79 E HN 0.482 nan 8.360 nan 0.000 0.452 80 D N 0.864 121.275 120.400 0.017 0.000 2.117 80 D HA -0.137 4.502 4.640 -0.001 0.000 0.197 80 D C 2.011 178.324 176.300 0.022 0.000 0.987 80 D CA 0.869 54.875 54.000 0.010 0.000 0.829 80 D CB -0.220 40.571 40.800 -0.015 0.000 0.961 80 D HN 0.185 nan 8.370 nan 0.000 0.460 81 I N 1.112 121.697 120.570 0.025 0.000 2.226 81 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 81 I C 2.485 178.690 176.117 0.146 0.000 1.100 81 I CA 0.967 62.297 61.300 0.050 0.000 1.374 81 I CB -0.203 37.850 38.000 0.087 0.000 1.057 81 I HN -0.079 nan 8.210 nan 0.000 0.413 82 A N 0.834 123.736 122.820 0.138 0.000 1.883 82 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 82 A C 2.554 180.210 177.584 0.120 0.000 1.186 82 A CA 2.072 54.199 52.037 0.150 0.000 0.624 82 A CB -0.962 18.092 19.000 0.090 0.000 0.822 82 A HN 0.438 nan 8.150 nan 0.000 0.444 83 A N -1.459 121.409 122.820 0.080 0.000 1.908 83 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 83 A C 2.159 179.773 177.584 0.049 0.000 1.181 83 A CA 1.822 53.893 52.037 0.057 0.000 0.627 83 A CB -0.852 18.174 19.000 0.044 0.000 0.818 83 A HN 0.810 nan 8.150 nan 0.000 0.445 84 Y N -0.541 119.706 120.300 -0.088 0.000 2.114 84 Y HA -0.204 4.346 4.550 -0.001 0.000 0.284 84 Y C 1.930 177.736 175.900 -0.156 0.000 1.143 84 Y CA 1.898 59.889 58.100 -0.182 0.000 1.135 84 Y CB -0.615 37.634 38.460 -0.351 0.000 0.980 84 Y HN 0.248 nan 8.280 nan 0.000 0.499 85 F N -0.367 119.484 119.950 -0.166 0.000 2.186 85 F HA -0.149 4.378 4.527 -0.001 0.000 0.299 85 F C 3.028 178.707 175.800 -0.201 0.000 1.090 85 F CA 1.687 59.523 58.000 -0.273 0.000 1.307 85 F CB -1.318 37.629 39.000 -0.088 0.000 1.019 85 F HN 0.111 nan 8.300 nan 0.000 0.489 86 S N -0.378 115.365 115.700 0.071 0.000 2.400 86 S HA -0.180 4.289 4.470 -0.001 0.000 0.232 86 S C 2.244 176.830 174.600 -0.024 0.000 1.025 86 S CA 1.508 59.730 58.200 0.037 0.000 0.993 86 S CB -0.586 62.645 63.200 0.052 0.000 0.808 86 S HN 0.451 nan 8.310 nan 0.000 0.478 87 S N 0.093 115.743 115.700 -0.084 0.000 2.522 87 S HA 0.122 4.591 4.470 -0.001 0.000 0.227 87 S C 0.820 175.348 174.600 -0.120 0.000 0.986 87 S CA -0.143 58.002 58.200 -0.090 0.000 0.929 87 S CB -0.198 62.950 63.200 -0.087 0.000 0.769 87 S HN 0.402 nan 8.310 nan 0.000 0.529 88 Q N 1.588 121.286 119.800 -0.170 0.000 2.317 88 Q HA 0.396 4.736 4.340 -0.001 0.000 0.229 88 Q C -0.573 175.390 176.000 -0.062 0.000 0.984 88 Q CA -0.093 55.626 55.803 -0.141 0.000 0.911 88 Q CB 0.736 29.368 28.738 -0.177 0.000 1.217 88 Q HN 0.392 nan 8.270 nan 0.000 0.501 89 K N 0.044 120.419 120.400 -0.043 0.000 2.234 89 K HA 0.409 4.729 4.320 -0.001 0.000 0.277 89 K C -0.121 176.465 176.600 -0.023 0.000 1.038 89 K CA -0.265 56.007 56.287 -0.026 0.000 0.888 89 K CB 0.727 33.215 32.500 -0.020 0.000 1.091 89 K HN 0.699 nan 8.250 nan 0.000 0.467 90 G N 2.382 111.167 108.800 -0.026 0.000 2.406 90 G HA2 0.069 4.028 3.960 -0.001 0.000 0.251 90 G HA3 0.069 4.028 3.960 -0.001 0.000 0.251 90 G C -0.145 174.730 174.900 -0.041 0.000 1.271 90 G CA -0.502 44.577 45.100 -0.036 0.000 0.859 90 G HN 0.731 nan 8.290 nan 0.000 0.540 91 S N 0.994 116.666 115.700 -0.048 0.000 2.593 91 S HA 0.297 4.766 4.470 -0.001 0.000 0.269 91 S C 0.547 175.111 174.600 -0.061 0.000 1.334 91 S CA -0.766 57.407 58.200 -0.045 0.000 1.015 91 S CB 1.611 64.793 63.200 -0.031 0.000 0.912 91 S HN 0.653 nan 8.310 nan 0.000 0.541 92 V N 1.509 121.389 119.914 -0.056 0.000 3.051 92 V HA 0.599 4.718 4.120 -0.001 0.000 0.306 92 V C 0.895 176.969 176.094 -0.033 0.000 1.083 92 V CA 0.809 63.070 62.300 -0.065 0.000 1.104 92 V CB 0.930 32.705 31.823 -0.081 0.000 1.027 92 V HN 1.206 nan 8.190 nan 0.000 0.483 93 G N 3.037 111.824 108.800 -0.020 0.000 2.574 93 G HA2 0.542 4.501 3.960 -0.001 0.000 0.299 93 G HA3 0.542 4.501 3.960 -0.001 0.000 0.299 93 G C -2.074 172.878 174.900 0.087 0.000 1.298 93 G CA -0.547 44.569 45.100 0.026 0.000 0.952 93 G HN 0.708 nan 8.290 nan 0.000 0.477 94 Y N 1.142 121.430 120.300 -0.019 0.000 2.352 94 Y HA 0.665 5.215 4.550 -0.001 0.000 0.339 94 Y C -0.008 175.887 175.900 -0.008 0.000 0.992 94 Y CA -1.286 56.806 58.100 -0.013 0.000 1.100 94 Y CB 1.835 40.294 38.460 -0.002 0.000 1.192 94 Y HN 0.714 nan 8.280 nan 0.000 0.458 95 A N 5.226 127.670 122.820 -0.627 0.000 2.253 95 A HA 0.286 4.606 4.320 -0.001 0.000 0.316 95 A C -0.863 176.189 177.584 -0.886 0.000 1.327 95 A CA -0.710 50.989 52.037 -0.564 0.000 0.917 95 A CB -0.116 18.717 19.000 -0.278 0.000 1.162 95 A HN 0.798 nan 8.150 nan 0.000 0.535 96 D N 4.646 124.664 120.400 -0.637 0.000 2.426 96 D HA 0.076 4.715 4.640 -0.001 0.000 0.261 96 D C -1.097 175.097 176.300 -0.177 0.000 1.245 96 D CA -1.278 52.515 54.000 -0.345 0.000 0.917 96 D CB 0.882 41.624 40.800 -0.097 0.000 1.123 96 D HN 0.245 nan 8.370 nan 0.000 0.508 97 P HA -0.156 nan 4.420 nan 0.000 0.219 97 P C 1.027 178.318 177.300 -0.015 0.000 1.146 97 P CA 1.077 64.154 63.100 -0.039 0.000 0.808 97 P CB 0.018 31.722 31.700 0.007 0.000 0.779 98 A N -0.509 122.307 122.820 -0.006 0.000 2.070 98 A HA -0.097 4.222 4.320 -0.001 0.000 0.220 98 A C 2.131 179.711 177.584 -0.007 0.000 1.159 98 A CA 1.268 53.306 52.037 0.000 0.000 0.656 98 A CB -1.249 17.757 19.000 0.010 0.000 0.800 98 A HN 0.219 nan 8.150 nan 0.000 0.453 99 L N -2.122 119.093 121.223 -0.013 0.000 2.701 99 L HA 0.207 4.546 4.340 -0.001 0.000 0.238 99 L C 2.618 179.482 176.870 -0.011 0.000 1.106 99 L CA 0.500 55.334 54.840 -0.010 0.000 0.898 99 L CB -0.096 41.962 42.059 -0.002 0.000 1.188 99 L HN 0.315 nan 8.230 nan 0.000 0.508 100 A N 0.721 123.539 122.820 -0.005 0.000 1.902 100 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 100 A C 2.325 179.866 177.584 -0.073 0.000 1.181 100 A CA 1.794 53.847 52.037 0.028 0.000 0.623 100 A CB -0.228 18.799 19.000 0.046 0.000 0.818 100 A HN 0.263 nan 8.150 nan 0.000 0.443 101 K N -0.997 119.365 120.400 -0.064 0.000 2.025 101 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 101 K C 2.419 178.945 176.600 -0.124 0.000 1.049 101 K CA 1.646 57.879 56.287 -0.090 0.000 0.933 101 K CB -0.130 32.341 32.500 -0.049 0.000 0.714 101 K HN 0.626 nan 8.250 nan 0.000 0.438 102 Q N -0.322 119.425 119.800 -0.089 0.000 2.079 102 Q HA -0.097 4.242 4.340 -0.001 0.000 0.200 102 Q C 1.868 177.797 176.000 -0.119 0.000 0.974 102 Q CA 1.962 57.717 55.803 -0.081 0.000 0.840 102 Q CB -0.297 28.414 28.738 -0.044 0.000 0.898 102 Q HN 0.352 nan 8.270 nan 0.000 0.430 103 G N 0.475 109.193 108.800 -0.136 0.000 2.418 103 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.217 103 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.217 103 G C 1.274 175.892 174.900 -0.470 0.000 1.158 103 G CA 0.836 45.841 45.100 -0.157 0.000 0.771 103 G HN 0.543 nan 8.290 nan 0.000 0.545 104 E N 0.432 120.096 120.200 -0.893 0.000 2.077 104 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 104 E C 2.422 178.813 176.600 -0.349 0.000 0.989 104 E CA 1.047 56.809 56.400 -1.064 0.000 0.800 104 E CB -0.087 29.117 29.700 -0.826 0.000 0.746 104 E HN 0.384 nan 8.360 nan 0.000 0.452 105 K N 0.189 120.455 120.400 -0.223 0.000 2.063 105 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 105 K C 2.255 178.815 176.600 -0.066 0.000 1.048 105 K CA 1.302 57.525 56.287 -0.107 0.000 0.928 105 K CB -0.126 32.326 32.500 -0.081 0.000 0.713 105 K HN 0.184 nan 8.250 nan 0.000 0.442 106 L N -0.469 120.719 121.223 -0.059 0.000 2.056 106 L HA -0.146 4.194 4.340 -0.001 0.000 0.207 106 L C 2.302 179.181 176.870 0.014 0.000 1.078 106 L CA 0.961 55.790 54.840 -0.018 0.000 0.749 106 L CB -0.335 41.724 42.059 0.001 0.000 0.901 106 L HN 0.098 nan 8.230 nan 0.000 0.433 107 F N 1.283 121.177 119.950 -0.093 0.000 2.134 107 F HA -0.218 4.308 4.527 -0.001 0.000 0.299 107 F C 2.705 178.506 175.800 0.002 0.000 1.097 107 F CA 1.656 59.651 58.000 -0.008 0.000 1.264 107 F CB -0.027 39.025 39.000 0.086 0.000 1.001 107 F HN -0.006 nan 8.300 nan 0.000 0.479 108 R N -1.165 119.407 120.500 0.120 0.000 2.280 108 R HA 0.300 4.639 4.340 -0.001 0.000 0.195 108 R C 1.827 178.117 176.300 -0.016 0.000 0.935 108 R CA 0.947 57.082 56.100 0.058 0.000 1.033 108 R CB -0.552 29.811 30.300 0.106 0.000 0.964 108 R HN 0.314 nan 8.270 nan 0.000 0.489 109 G N 0.269 109.050 108.800 -0.032 0.000 2.759 109 G HA2 0.413 4.372 3.960 -0.001 0.000 0.208 109 G HA3 0.413 4.372 3.960 -0.001 0.000 0.208 109 G C 0.635 175.507 174.900 -0.048 0.000 1.076 109 G CA 0.161 45.239 45.100 -0.036 0.000 0.789 109 G HN 0.578 nan 8.290 nan 0.000 0.546 110 G N 0.696 109.460 108.800 -0.060 0.000 2.601 110 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.252 110 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.252 110 G C -0.271 174.603 174.900 -0.043 0.000 1.294 110 G CA 0.118 45.182 45.100 -0.060 0.000 0.912 110 G HN 0.579 nan 8.290 nan 0.000 0.574 111 K N 0.164 120.540 120.400 -0.040 0.000 2.827 111 K HA 0.447 4.766 4.320 -0.001 0.000 0.186 111 K C 1.266 177.847 176.600 -0.031 0.000 1.093 111 K CA -0.511 55.758 56.287 -0.031 0.000 0.993 111 K CB 0.760 33.244 32.500 -0.027 0.000 1.199 111 K HN 0.343 nan 8.250 nan 0.000 0.598 112 L N 1.147 122.352 121.223 -0.030 0.000 2.201 112 L HA -0.191 4.148 4.340 -0.001 0.000 0.212 112 L C 1.823 178.679 176.870 -0.024 0.000 1.105 112 L CA 1.131 55.953 54.840 -0.029 0.000 0.775 112 L CB -0.330 41.712 42.059 -0.027 0.000 0.913 112 L HN 0.620 nan 8.230 nan 0.000 0.440 113 D N 0.162 120.549 120.400 -0.021 0.000 2.221 113 D HA -0.253 4.386 4.640 -0.001 0.000 0.204 113 D C 1.273 177.563 176.300 -0.018 0.000 0.982 113 D CA 1.074 55.063 54.000 -0.018 0.000 0.857 113 D CB -0.222 40.569 40.800 -0.016 0.000 0.934 113 D HN 0.527 nan 8.370 nan 0.000 0.475 114 Q N -0.446 119.342 119.800 -0.020 0.000 2.172 114 Q HA 0.342 4.681 4.340 -0.001 0.000 0.217 114 Q C 0.989 176.975 176.000 -0.024 0.000 0.832 114 Q CA 0.193 55.984 55.803 -0.020 0.000 1.010 114 Q CB 0.764 29.491 28.738 -0.018 0.000 1.133 114 Q HN 0.310 nan 8.270 nan 0.000 0.489 115 G N 2.425 111.209 108.800 -0.027 0.000 2.249 115 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.273 115 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.273 115 G C -0.127 174.750 174.900 -0.039 0.000 1.036 115 G CA 0.609 45.691 45.100 -0.031 0.000 0.824 115 G HN 0.441 nan 8.290 nan 0.000 0.504 116 M N 1.547 121.123 119.600 -0.041 0.000 2.129 116 M HA 0.420 4.900 4.480 -0.001 0.000 0.348 116 M C -1.957 174.307 176.300 -0.060 0.000 1.116 116 M CA -2.313 52.957 55.300 -0.051 0.000 1.022 116 M CB 1.614 34.187 32.600 -0.046 0.000 1.599 116 M HN 0.037 nan 8.290 nan 0.000 0.449 117 P HA 0.200 nan 4.420 nan 0.000 0.274 117 P C -0.944 176.293 177.300 -0.103 0.000 1.246 117 P CA -0.302 62.748 63.100 -0.084 0.000 0.795 117 P CB 0.439 32.082 31.700 -0.095 0.000 1.006 118 A N 0.997 123.751 122.820 -0.111 0.000 2.429 118 A HA 0.081 4.400 4.320 -0.001 0.000 0.242 118 A C 1.503 178.949 177.584 -0.231 0.000 1.088 118 A CA -0.139 51.802 52.037 -0.159 0.000 0.784 118 A CB -0.757 18.167 19.000 -0.127 0.000 1.038 118 A HN 0.685 nan 8.150 nan 0.000 0.501 119 C N -0.307 118.742 119.300 -0.419 0.000 2.563 119 C HA 0.031 4.491 4.460 -0.001 0.000 0.268 119 C C 2.679 177.400 174.990 -0.449 0.000 1.365 119 C CA 0.819 59.528 59.018 -0.514 0.000 1.754 119 C CB -1.711 25.401 27.740 -1.046 0.000 1.932 119 C HN 0.980 nan 8.230 nan 0.000 0.536 120 T N -0.741 113.571 114.554 -0.404 0.000 2.915 120 T HA -0.021 4.328 4.350 -0.001 0.000 0.269 120 T C 1.901 176.571 174.700 -0.051 0.000 1.071 120 T CA 1.713 63.727 62.100 -0.143 0.000 1.132 120 T CB -0.522 68.326 68.868 -0.032 0.000 0.878 120 T HN 0.497 nan 8.240 nan 0.000 0.479 121 G N -0.217 108.537 108.800 -0.077 0.000 2.484 121 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.218 121 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.218 121 G C 1.530 176.411 174.900 -0.032 0.000 1.130 121 G CA 0.829 45.904 45.100 -0.041 0.000 0.784 121 G HN 0.637 nan 8.290 nan 0.000 0.543 122 C N -1.206 118.029 119.300 -0.109 0.000 2.689 122 C HA 0.312 4.771 4.460 -0.001 0.000 0.336 122 C C 1.805 176.701 174.990 -0.157 0.000 1.304 122 C CA -0.060 58.861 59.018 -0.160 0.000 1.860 122 C CB -0.420 26.997 27.740 -0.538 0.000 2.405 122 C HN 0.477 nan 8.230 nan 0.000 0.557 123 H N 0.784 119.871 119.070 0.028 0.000 2.652 123 H HA 0.481 5.036 4.556 -0.001 0.000 0.274 123 H C 1.016 176.431 175.328 0.144 0.000 1.021 123 H CA 1.062 57.166 56.048 0.093 0.000 1.187 123 H CB 0.159 29.981 29.762 0.101 0.000 1.505 123 H HN 0.454 nan 8.280 nan 0.000 0.530 124 A N 1.439 124.376 122.820 0.196 0.000 2.441 124 A HA -0.140 4.179 4.320 -0.001 0.000 0.686 124 A C -1.624 176.111 177.584 0.252 0.000 0.143 124 A CA -0.119 52.020 52.037 0.170 0.000 0.029 124 A CB -1.164 17.919 19.000 0.139 0.000 3.973 124 A HN 0.165 nan 8.150 nan 0.000 0.548 125 P HA -0.151 nan 4.420 nan 0.000 0.218 125 P C 0.774 178.207 177.300 0.223 0.000 1.148 125 P CA 1.922 65.157 63.100 0.225 0.000 0.822 125 P CB -0.478 31.295 31.700 0.121 0.000 0.784 126 N N -1.795 116.976 118.700 0.118 0.000 2.270 126 N HA 0.165 4.905 4.740 -0.001 0.000 0.198 126 N C 0.928 176.438 175.510 -0.001 0.000 1.117 126 N CA 0.354 53.403 53.050 -0.001 0.000 0.845 126 N CB -0.215 38.249 38.487 -0.039 0.000 0.980 126 N HN 0.023 nan 8.380 nan 0.000 0.486 127 G N 1.435 110.326 108.800 0.152 0.000 2.160 127 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.251 127 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.251 127 G C 0.749 175.721 174.900 0.121 0.000 1.008 127 G CA 0.479 45.689 45.100 0.184 0.000 0.724 127 G HN 0.530 nan 8.290 nan 0.000 0.514 128 V N -2.103 117.873 119.914 0.104 0.000 3.380 128 V HA 0.525 4.645 4.120 -0.001 0.000 0.268 128 V C 1.669 177.818 176.094 0.091 0.000 1.168 128 V CA 1.060 63.403 62.300 0.071 0.000 1.156 128 V CB -0.706 31.147 31.823 0.049 0.000 0.785 128 V HN 2.380 nan 8.190 nan 0.000 0.487 129 G N 0.806 109.695 108.800 0.149 0.000 2.757 129 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.638 129 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.638 129 G C -0.444 174.513 174.900 0.094 0.000 1.344 129 G CA -0.009 45.181 45.100 0.149 0.000 0.855 129 G HN 0.912 nan 8.290 nan 0.000 0.537 130 N N -0.352 118.389 118.700 0.069 0.000 2.696 130 N HA 0.422 5.161 4.740 -0.001 0.000 0.246 130 N C 0.823 176.281 175.510 -0.086 0.000 1.057 130 N CA 0.084 53.117 53.050 -0.029 0.000 0.867 130 N CB 0.932 39.362 38.487 -0.095 0.000 1.141 130 N HN 0.582 nan 8.380 nan 0.000 0.517 131 D N 2.788 123.166 120.400 -0.036 0.000 2.144 131 D HA -0.115 4.525 4.640 -0.001 0.000 0.199 131 D C 1.552 177.814 176.300 -0.064 0.000 0.984 131 D CA 1.320 55.308 54.000 -0.019 0.000 0.834 131 D CB 0.281 41.086 40.800 0.008 0.000 0.955 131 D HN 0.550 nan 8.370 nan 0.000 0.465 132 L N -0.277 120.888 121.223 -0.097 0.000 2.217 132 L HA 0.054 4.393 4.340 -0.001 0.000 0.211 132 L C 2.342 179.105 176.870 -0.179 0.000 1.107 132 L CA 0.882 55.660 54.840 -0.104 0.000 0.783 132 L CB -0.265 41.742 42.059 -0.086 0.000 0.919 132 L HN 0.065 nan 8.230 nan 0.000 0.442 133 A N -0.496 122.118 122.820 -0.343 0.000 2.123 133 A HA 0.245 4.565 4.320 -0.001 0.000 0.214 133 A C 1.772 179.023 177.584 -0.555 0.000 1.152 133 A CA 0.771 52.431 52.037 -0.629 0.000 0.728 133 A CB -0.317 17.927 19.000 -1.259 0.000 0.814 133 A HN 0.469 nan 8.150 nan 0.000 0.464 134 G N -1.345 107.296 108.800 -0.265 0.000 2.147 134 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.244 134 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.244 134 G C -0.248 174.820 174.900 0.280 0.000 1.005 134 G CA 0.142 45.276 45.100 0.057 0.000 0.713 134 G HN 0.320 nan 8.290 nan 0.000 0.515 135 F N 1.599 121.573 119.950 0.041 0.000 2.424 135 F HA 0.451 4.977 4.527 -0.001 0.000 0.356 135 F C -1.196 174.551 175.800 -0.088 0.000 1.110 135 F CA -3.721 54.244 58.000 -0.059 0.000 1.161 135 F CB 0.717 39.598 39.000 -0.197 0.000 1.115 135 F HN -0.080 nan 8.300 nan 0.000 0.507 136 P HA 0.050 nan 4.420 nan 0.000 0.274 136 P C -0.377 176.932 177.300 0.015 0.000 1.231 136 P CA -0.605 62.274 63.100 -0.369 0.000 0.790 136 P CB 0.954 32.020 31.700 -1.055 0.000 0.951 137 K N 2.340 122.723 120.400 -0.029 0.000 2.451 137 K HA 0.084 4.403 4.320 -0.001 0.000 0.280 137 K C 0.610 177.210 176.600 -0.001 0.000 1.020 137 K CA 0.076 56.379 56.287 0.027 0.000 1.008 137 K CB -0.078 32.430 32.500 0.014 0.000 0.917 137 K HN 0.422 nan 8.250 nan 0.000 0.478 138 L N 3.251 124.484 121.223 0.018 0.000 2.577 138 L HA 0.211 4.551 4.340 -0.001 0.000 0.225 138 L C 1.261 178.103 176.870 -0.046 0.000 1.053 138 L CA -0.137 54.691 54.840 -0.020 0.000 0.866 138 L CB 0.083 42.116 42.059 -0.043 0.000 1.132 138 L HN 0.783 nan 8.230 nan 0.000 0.486 139 G N -0.193 108.570 108.800 -0.062 0.000 2.305 139 G HA2 0.311 4.271 3.960 -0.001 0.000 0.243 139 G HA3 0.311 4.271 3.960 -0.001 0.000 0.243 139 G C 1.125 175.974 174.900 -0.086 0.000 1.288 139 G CA 0.512 45.543 45.100 -0.114 0.000 0.901 139 G HN 0.462 nan 8.290 nan 0.000 0.516 140 G N 0.795 109.533 108.800 -0.104 0.000 2.205 140 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.261 140 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.261 140 G C 0.641 175.470 174.900 -0.118 0.000 0.980 140 G CA 0.846 45.889 45.100 -0.094 0.000 0.632 140 G HN 1.044 nan 8.290 nan 0.000 0.533 141 Q N 1.417 121.166 119.800 -0.085 0.000 2.392 141 Q HA 0.354 4.693 4.340 -0.001 0.000 0.262 141 Q C 0.597 176.583 176.000 -0.024 0.000 1.003 141 Q CA -0.203 55.560 55.803 -0.067 0.000 0.888 141 Q CB 0.208 28.977 28.738 0.053 0.000 1.260 141 Q HN 0.473 nan 8.270 nan 0.000 0.435 142 H N 2.463 121.578 119.070 0.075 0.000 3.034 142 H HA 0.017 4.572 4.556 -0.001 0.000 0.324 142 H C 0.654 176.047 175.328 0.109 0.000 1.015 142 H CA 0.635 56.733 56.048 0.083 0.000 1.429 142 H CB 0.863 30.677 29.762 0.086 0.000 1.429 142 H HN 0.834 nan 8.280 nan 0.000 0.585 143 A N 4.156 127.093 122.820 0.194 0.000 1.908 143 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 143 A C 2.420 180.067 177.584 0.104 0.000 1.181 143 A CA 1.732 53.839 52.037 0.117 0.000 0.627 143 A CB -0.606 18.438 19.000 0.074 0.000 0.818 143 A HN 0.782 nan 8.150 nan 0.000 0.445 144 A N -1.555 121.327 122.820 0.103 0.000 1.933 144 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 144 A C 2.131 179.759 177.584 0.073 0.000 1.175 144 A CA 1.651 53.719 52.037 0.053 0.000 0.628 144 A CB -0.770 18.232 19.000 0.004 0.000 0.814 144 A HN 0.751 nan 8.150 nan 0.000 0.444 145 Y N 1.178 121.509 120.300 0.052 0.000 2.114 145 Y HA -0.185 4.364 4.550 -0.001 0.000 0.284 145 Y C 2.649 178.581 175.900 0.054 0.000 1.143 145 Y CA 2.417 60.555 58.100 0.064 0.000 1.135 145 Y CB -0.786 37.751 38.460 0.128 0.000 0.980 145 Y HN 0.293 nan 8.280 nan 0.000 0.499 146 T N 0.898 115.473 114.554 0.035 0.000 2.720 146 T HA -0.250 4.100 4.350 -0.001 0.000 0.268 146 T C 2.087 176.734 174.700 -0.089 0.000 1.037 146 T CA 1.642 63.718 62.100 -0.040 0.000 1.144 146 T CB -0.851 68.061 68.868 0.072 0.000 0.864 146 T HN 0.517 nan 8.240 nan 0.000 0.444 147 A N 1.394 124.188 122.820 -0.043 0.000 1.933 147 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 147 A C 2.220 179.755 177.584 -0.083 0.000 1.175 147 A CA 1.967 53.983 52.037 -0.035 0.000 0.628 147 A CB -0.528 18.465 19.000 -0.012 0.000 0.814 147 A HN 0.504 nan 8.150 nan 0.000 0.444 148 K N -0.906 119.409 120.400 -0.142 0.000 2.057 148 K HA -0.188 4.131 4.320 -0.001 0.000 0.207 148 K C 2.152 178.605 176.600 -0.244 0.000 1.049 148 K CA 1.449 57.634 56.287 -0.171 0.000 0.931 148 K CB -0.122 32.277 32.500 -0.169 0.000 0.714 148 K HN 0.383 nan 8.250 nan 0.000 0.440 149 Q N 0.761 120.339 119.800 -0.371 0.000 2.050 149 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 149 Q C 2.270 178.153 176.000 -0.195 0.000 0.980 149 Q CA 1.289 56.844 55.803 -0.413 0.000 0.840 149 Q CB -0.342 28.141 28.738 -0.425 0.000 0.898 149 Q HN 0.378 nan 8.270 nan 0.000 0.424 150 L N 0.253 121.472 121.223 -0.007 0.000 2.083 150 L HA -0.177 4.163 4.340 -0.001 0.000 0.209 150 L C 2.369 179.287 176.870 0.081 0.000 1.083 150 L CA 1.441 56.362 54.840 0.137 0.000 0.752 150 L CB -0.711 41.401 42.059 0.089 0.000 0.899 150 L HN 0.203 nan 8.230 nan 0.000 0.433 151 T N -1.208 113.343 114.554 -0.004 0.000 2.777 151 T HA -0.157 4.192 4.350 -0.001 0.000 0.266 151 T C 1.446 176.133 174.700 -0.021 0.000 1.040 151 T CA 1.341 63.435 62.100 -0.009 0.000 1.141 151 T CB -0.191 68.658 68.868 -0.032 0.000 0.868 151 T HN 0.283 nan 8.240 nan 0.000 0.444 152 D N 0.505 120.847 120.400 -0.096 0.000 2.144 152 D HA 0.001 4.641 4.640 -0.001 0.000 0.200 152 D C 1.775 178.032 176.300 -0.071 0.000 0.978 152 D CA 0.716 54.637 54.000 -0.132 0.000 0.833 152 D CB -0.339 40.310 40.800 -0.253 0.000 0.961 152 D HN 0.289 nan 8.370 nan 0.000 0.470 153 F N 1.024 120.965 119.950 -0.015 0.000 2.134 153 F HA -0.040 4.486 4.527 -0.001 0.000 0.299 153 F C 2.497 178.293 175.800 -0.007 0.000 1.097 153 F CA 0.756 58.753 58.000 -0.005 0.000 1.264 153 F CB -0.514 38.484 39.000 -0.004 0.000 1.001 153 F HN -0.114 nan 8.300 nan 0.000 0.479 154 R N 0.675 121.279 120.500 0.175 0.000 2.096 154 R HA -0.142 4.198 4.340 -0.001 0.000 0.235 154 R C 1.645 177.983 176.300 0.062 0.000 1.127 154 R CA 1.705 57.861 56.100 0.093 0.000 0.968 154 R CB -0.239 30.098 30.300 0.061 0.000 0.861 154 R HN 0.313 nan 8.270 nan 0.000 0.440 155 E N -1.206 119.022 120.200 0.047 0.000 2.489 155 E HA 0.073 4.423 4.350 -0.001 0.000 0.193 155 E C 0.610 177.229 176.600 0.032 0.000 1.057 155 E CA 0.391 56.807 56.400 0.027 0.000 0.866 155 E CB 0.557 30.262 29.700 0.009 0.000 0.916 155 E HN 0.639 nan 8.360 nan 0.000 0.500 156 G N 1.717 110.550 108.800 0.055 0.000 2.143 156 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.248 156 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.248 156 G C 0.514 175.436 174.900 0.037 0.000 0.991 156 G CA 0.616 45.751 45.100 0.057 0.000 0.689 156 G HN 0.384 nan 8.290 nan 0.000 0.522 157 N N -0.713 117.993 118.700 0.010 0.000 2.354 157 N HA 0.029 4.768 4.740 -0.001 0.000 0.179 157 N C 1.249 176.740 175.510 -0.031 0.000 1.021 157 N CA 0.487 53.527 53.050 -0.017 0.000 0.887 157 N CB 0.161 38.623 38.487 -0.042 0.000 0.974 157 N HN 0.479 nan 8.380 nan 0.000 0.437 158 R N 1.107 121.574 120.500 -0.054 0.000 2.387 158 R HA 0.181 4.521 4.340 -0.001 0.000 0.314 158 R C -0.346 176.028 176.300 0.122 0.000 0.958 158 R CA -0.133 55.925 56.100 -0.070 0.000 0.846 158 R CB 0.910 30.977 30.300 -0.389 0.000 1.147 158 R HN 0.021 nan 8.270 nan 0.000 0.447 159 T N -0.338 114.290 114.554 0.123 0.000 3.209 159 T HA 0.027 4.376 4.350 -0.001 0.000 0.295 159 T C 0.277 175.061 174.700 0.141 0.000 0.977 159 T CA -0.524 61.662 62.100 0.143 0.000 0.922 159 T CB -0.137 68.782 68.868 0.084 0.000 1.152 159 T HN 0.650 nan 8.240 nan 0.000 0.527 160 N N 1.968 120.769 118.700 0.169 0.000 2.346 160 N HA 0.006 4.745 4.740 -0.001 0.000 0.225 160 N C 0.146 175.758 175.510 0.171 0.000 1.144 160 N CA -0.149 52.986 53.050 0.140 0.000 0.837 160 N CB -0.167 38.386 38.487 0.112 0.000 1.069 160 N HN 0.580 nan 8.380 nan 0.000 0.487 161 D N -0.996 119.507 120.400 0.173 0.000 2.388 161 D HA 0.245 4.884 4.640 -0.001 0.000 0.221 161 D C 0.766 177.095 176.300 0.049 0.000 1.133 161 D CA -0.219 53.848 54.000 0.111 0.000 0.831 161 D CB -0.264 40.545 40.800 0.015 0.000 0.962 161 D HN 0.339 nan 8.370 nan 0.000 0.502 162 G N 0.918 109.756 108.800 0.063 0.000 2.746 162 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.685 162 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.685 162 G C 0.074 174.989 174.900 0.025 0.000 1.350 162 G CA -0.225 44.902 45.100 0.045 0.000 0.837 162 G HN 0.017 nan 8.290 nan 0.000 0.564 163 D N -0.200 120.214 120.400 0.023 0.000 2.221 163 D HA -0.080 4.560 4.640 -0.001 0.000 0.204 163 D C 2.579 178.881 176.300 0.003 0.000 0.982 163 D CA 2.318 56.327 54.000 0.016 0.000 0.857 163 D CB -0.188 40.623 40.800 0.017 0.000 0.934 163 D HN 0.893 nan 8.370 nan 0.000 0.475 164 T N -2.992 111.557 114.554 -0.008 0.000 3.086 164 T HA 0.198 4.547 4.350 -0.001 0.000 0.250 164 T C 0.970 175.647 174.700 -0.038 0.000 1.074 164 T CA -0.241 61.844 62.100 -0.024 0.000 0.988 164 T CB -0.240 68.607 68.868 -0.035 0.000 0.988 164 T HN 0.001 nan 8.240 nan 0.000 0.530 165 M N 0.358 119.938 119.600 -0.033 0.000 2.297 165 M HA -0.174 4.305 4.480 -0.001 0.000 0.200 165 M C 0.697 176.937 176.300 -0.100 0.000 0.414 165 M CA 0.097 55.372 55.300 -0.042 0.000 0.449 165 M CB -1.868 30.721 32.600 -0.019 0.000 1.436 165 M HN 0.354 nan 8.290 nan 0.000 0.912 166 I N -0.737 119.750 120.570 -0.138 0.000 2.091 166 I HA -0.352 3.817 4.170 -0.001 0.000 0.239 166 I C 2.385 178.344 176.117 -0.264 0.000 1.061 166 I CA 1.722 62.903 61.300 -0.198 0.000 1.317 166 I CB -0.294 37.548 38.000 -0.262 0.000 1.031 166 I HN 0.570 nan 8.210 nan 0.000 0.401 167 M N -0.162 119.189 119.600 -0.415 0.000 2.254 167 M HA -0.111 4.369 4.480 -0.001 0.000 0.265 167 M C 2.336 178.351 176.300 -0.475 0.000 1.066 167 M CA 1.499 56.399 55.300 -0.666 0.000 1.123 167 M CB -1.130 30.510 32.600 -1.600 0.000 1.388 167 M HN 0.173 nan 8.290 nan 0.000 0.425 168 R N -0.556 119.782 120.500 -0.270 0.000 2.096 168 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 168 R C 2.268 178.536 176.300 -0.053 0.000 1.127 168 R CA 1.391 57.466 56.100 -0.042 0.000 0.968 168 R CB -0.619 29.702 30.300 0.036 0.000 0.861 168 R HN 0.484 nan 8.270 nan 0.000 0.440 169 G N -0.121 108.626 108.800 -0.087 0.000 2.403 169 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.216 169 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.216 169 G C 1.406 176.261 174.900 -0.075 0.000 1.154 169 G CA 0.350 45.409 45.100 -0.069 0.000 0.784 169 G HN 0.105 nan 8.290 nan 0.000 0.538 170 V N 1.475 121.323 119.914 -0.110 0.000 2.270 170 V HA -0.069 4.051 4.120 -0.001 0.000 0.245 170 V C 3.276 179.335 176.094 -0.059 0.000 1.043 170 V CA 2.023 64.265 62.300 -0.096 0.000 1.014 170 V CB -0.748 30.998 31.823 -0.129 0.000 0.645 170 V HN 0.426 nan 8.190 nan 0.000 0.447 171 A N -0.201 122.589 122.820 -0.051 0.000 2.067 171 A HA 0.042 4.361 4.320 -0.001 0.000 0.219 171 A C 2.329 179.924 177.584 0.019 0.000 1.158 171 A CA 1.481 53.525 52.037 0.012 0.000 0.661 171 A CB -0.605 18.448 19.000 0.088 0.000 0.801 171 A HN 0.566 nan 8.150 nan 0.000 0.452 172 A N -0.237 122.586 122.820 0.005 0.000 2.076 172 A HA -0.125 4.194 4.320 -0.001 0.000 0.220 172 A C 1.798 179.382 177.584 0.000 0.000 1.160 172 A CA 1.602 53.644 52.037 0.007 0.000 0.653 172 A CB -0.181 18.819 19.000 -0.000 0.000 0.801 172 A HN 0.302 nan 8.150 nan 0.000 0.455 173 K N -0.646 119.749 120.400 -0.008 0.000 2.374 173 K HA 0.319 4.638 4.320 -0.001 0.000 0.196 173 K C -0.137 176.459 176.600 -0.005 0.000 1.023 173 K CA 0.060 56.341 56.287 -0.010 0.000 1.103 173 K CB -0.031 32.457 32.500 -0.020 0.000 0.848 173 K HN 0.443 nan 8.250 nan 0.000 0.528 174 L N 2.064 123.288 121.223 0.002 0.000 2.289 174 L HA 0.169 4.509 4.340 -0.001 0.000 0.285 174 L C 0.825 177.700 176.870 0.008 0.000 1.049 174 L CA -0.564 54.280 54.840 0.006 0.000 0.804 174 L CB 1.385 43.453 42.059 0.016 0.000 1.195 174 L HN 0.001 nan 8.230 nan 0.000 0.428 175 S N 1.364 117.067 115.700 0.005 0.000 2.645 175 S HA 0.195 4.664 4.470 -0.001 0.000 0.266 175 S C 0.860 175.465 174.600 0.008 0.000 1.258 175 S CA -0.710 57.493 58.200 0.005 0.000 0.990 175 S CB 0.908 64.109 63.200 0.002 0.000 0.967 175 S HN 0.595 nan 8.310 nan 0.000 0.556 176 N N 1.244 119.948 118.700 0.006 0.000 2.104 176 N HA -0.064 4.676 4.740 -0.001 0.000 0.190 176 N C 1.521 177.035 175.510 0.007 0.000 1.024 176 N CA 1.140 54.194 53.050 0.006 0.000 0.853 176 N CB -0.391 38.098 38.487 0.003 0.000 1.008 176 N HN 0.531 nan 8.380 nan 0.000 0.424 177 K N 0.966 121.369 120.400 0.005 0.000 2.097 177 K HA -0.067 4.252 4.320 -0.001 0.000 0.205 177 K C 1.163 177.767 176.600 0.007 0.000 1.050 177 K CA 0.845 57.135 56.287 0.005 0.000 0.938 177 K CB -0.344 32.157 32.500 0.001 0.000 0.718 177 K HN 0.238 nan 8.250 nan 0.000 0.442 178 D N 0.959 121.364 120.400 0.008 0.000 2.123 178 D HA -0.135 4.504 4.640 -0.001 0.000 0.196 178 D C 2.022 178.337 176.300 0.024 0.000 0.992 178 D CA 0.954 54.961 54.000 0.012 0.000 0.833 178 D CB -0.193 40.612 40.800 0.009 0.000 0.954 178 D HN 0.201 nan 8.370 nan 0.000 0.455 179 I N 0.781 121.365 120.570 0.023 0.000 2.315 179 I HA -0.183 3.986 4.170 -0.001 0.000 0.248 179 I C 2.481 178.617 176.117 0.031 0.000 1.117 179 I CA 0.823 62.141 61.300 0.030 0.000 1.404 179 I CB -0.139 37.874 38.000 0.022 0.000 1.071 179 I HN -0.006 nan 8.210 nan 0.000 0.419 180 E N 1.269 121.482 120.200 0.022 0.000 2.051 180 E HA -0.243 4.107 4.350 -0.001 0.000 0.192 180 E C 2.288 178.905 176.600 0.029 0.000 0.991 180 E CA 1.387 57.800 56.400 0.021 0.000 0.799 180 E CB 0.014 29.723 29.700 0.014 0.000 0.748 180 E HN 0.479 nan 8.360 nan 0.000 0.449 181 A N 0.958 123.794 122.820 0.027 0.000 1.873 181 A HA -0.134 4.186 4.320 -0.001 0.000 0.215 181 A C 2.205 179.829 177.584 0.067 0.000 1.186 181 A CA 0.978 53.033 52.037 0.030 0.000 0.616 181 A CB -0.677 18.328 19.000 0.009 0.000 0.823 181 A HN 0.281 nan 8.150 nan 0.000 0.442 182 L N -0.266 121.005 121.223 0.081 0.000 2.012 182 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 182 L C 2.889 179.839 176.870 0.133 0.000 1.073 182 L CA 1.645 56.572 54.840 0.146 0.000 0.748 182 L CB -0.366 41.779 42.059 0.144 0.000 0.891 182 L HN 0.343 nan 8.230 nan 0.000 0.431 183 S N -1.083 114.666 115.700 0.082 0.000 2.382 183 S HA -0.207 4.263 4.470 -0.001 0.000 0.228 183 S C 2.156 176.779 174.600 0.039 0.000 1.027 183 S CA 1.513 59.748 58.200 0.058 0.000 0.991 183 S CB -0.214 63.014 63.200 0.046 0.000 0.823 183 S HN 0.479 nan 8.310 nan 0.000 0.469 184 S N 0.490 116.214 115.700 0.040 0.000 2.345 184 S HA -0.159 4.311 4.470 -0.001 0.000 0.220 184 S C 1.770 176.363 174.600 -0.012 0.000 1.031 184 S CA 1.138 59.342 58.200 0.007 0.000 0.996 184 S CB -0.644 62.556 63.200 -0.000 0.000 0.882 184 S HN 0.569 nan 8.310 nan 0.000 0.445 185 Y N 1.940 122.181 120.300 -0.099 0.000 2.114 185 Y HA -0.111 4.439 4.550 -0.000 0.000 0.282 185 Y C 1.953 177.743 175.900 -0.184 0.000 1.165 185 Y CA 1.878 59.895 58.100 -0.138 0.000 1.148 185 Y CB -0.592 37.796 38.460 -0.121 0.000 0.972 185 Y HN 0.331 nan 8.280 nan 0.000 0.504 186 I N 0.179 120.609 120.570 -0.234 0.000 2.286 186 I HA -0.352 3.818 4.170 -0.001 0.000 0.248 186 I C 2.616 178.574 176.117 -0.265 0.000 1.115 186 I CA 1.788 62.877 61.300 -0.351 0.000 1.392 186 I CB -0.524 37.388 38.000 -0.147 0.000 1.065 186 I HN 0.343 nan 8.210 nan 0.000 0.418 187 Q N 0.897 120.607 119.800 -0.150 0.000 2.135 187 Q HA -0.191 4.148 4.340 -0.001 0.000 0.204 187 Q C 1.960 177.885 176.000 -0.125 0.000 0.981 187 Q CA 1.803 57.548 55.803 -0.096 0.000 0.856 187 Q CB -0.200 28.523 28.738 -0.025 0.000 0.902 187 Q HN 0.559 nan 8.270 nan 0.000 0.425 188 G N 0.120 108.801 108.800 -0.199 0.000 3.042 188 G HA2 0.090 4.050 3.960 -0.001 0.000 0.212 188 G HA3 0.090 4.050 3.960 -0.001 0.000 0.212 188 G C -0.017 174.777 174.900 -0.177 0.000 1.166 188 G CA -0.402 44.602 45.100 -0.160 0.000 0.767 188 G HN 0.233 nan 8.290 nan 0.000 0.546 189 L N 2.797 123.821 121.223 -0.332 0.000 2.367 189 L HA 0.416 4.756 4.340 -0.001 0.000 0.275 189 L C 0.215 177.008 176.870 -0.129 0.000 1.129 189 L CA -0.679 53.927 54.840 -0.390 0.000 0.839 189 L CB 0.211 41.887 42.059 -0.638 0.000 1.133 189 L HN 0.468 nan 8.230 nan 0.000 0.453 190 H N 0.000 118.962 119.070 -0.180 0.000 2.539 190 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 190 H CA 0.000 55.983 56.048 -0.108 0.000 1.023 190 H CB 0.000 29.712 29.762 -0.083 0.000 1.292 190 H HN 0.000 nan 8.280 nan 0.000 0.496