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 2hbw_1_A DATA FIRST_RESID 14 DATA SEQUENCE SGEYQCLAAL NLYDSPECTS LATQAAVGRH LQVTSNQQGA AVEVCLCEDD DATA SEQUENCE YPGWLSLGDL GLLKPATVLY QAKSFSESEI KKLLPGAIAF TQKAXQQSNY DATA SEQUENCE YLWGGTVGPN YDCSGLXQAA FVSVGIWLPR DAYQQEAFTQ AITIDELAPG DATA SEQUENCE DLVFFGTPVK ATHVGLYLGD GCYIHSSGKA QGRDGIGIDI LSEQGDVVSR DATA SEQUENCE SYYQQLRGAG RVVKSYKPQR H 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.674 174.600 0.124 0.000 1.055 14 S CA 0.000 nan 58.200 nan 0.000 1.107 14 S CB 0.000 nan 63.200 nan 0.000 0.593 15 G N -0.515 108.357 108.800 0.119 0.000 2.368 15 G HA2 0.483 4.445 3.960 0.002 0.000 0.302 15 G HA3 0.483 4.445 3.960 0.002 0.000 0.302 15 G C -1.639 173.219 174.900 -0.069 0.000 1.329 15 G CA 0.002 45.083 45.100 -0.031 0.000 0.935 15 G HN 0.948 nan 8.290 nan 0.000 0.590 16 E N -0.612 119.426 120.200 -0.270 0.000 2.191 16 E HA 0.693 5.044 4.350 0.002 0.000 0.278 16 E C -1.243 175.035 176.600 -0.536 0.000 0.972 16 E CA -0.673 55.602 56.400 -0.210 0.000 0.804 16 E CB 1.023 30.678 29.700 -0.076 0.000 1.110 16 E HN 0.429 nan 8.360 nan 0.000 0.394 17 Y N 1.063 121.292 120.300 -0.119 0.000 2.576 17 Y HA 0.229 4.781 4.550 0.002 0.000 0.346 17 Y C -0.279 175.428 175.900 -0.322 0.000 1.018 17 Y CA -0.914 57.082 58.100 -0.172 0.000 1.050 17 Y CB 1.944 40.344 38.460 -0.100 0.000 1.280 17 Y HN 0.461 nan 8.280 nan 0.000 0.474 18 Q N 1.170 120.858 119.800 -0.186 0.000 2.256 18 Q HA 0.507 4.849 4.340 0.002 0.000 0.257 18 Q C -1.354 174.625 176.000 -0.034 0.000 0.936 18 Q CA -0.665 55.002 55.803 -0.228 0.000 0.903 18 Q CB 1.088 29.684 28.738 -0.237 0.000 1.263 18 Q HN 0.838 nan 8.270 nan 0.000 0.440 19 C N 4.947 124.244 119.300 -0.005 0.000 2.576 19 C HA 0.181 4.642 4.460 0.002 0.000 0.401 19 C C 1.680 176.684 174.990 0.023 0.000 1.314 19 C CA -0.435 58.592 59.018 0.016 0.000 1.855 19 C CB -0.821 26.935 27.740 0.026 0.000 2.537 19 C HN 0.911 nan 8.230 nan 0.000 0.578 20 L N 2.450 123.684 121.223 0.019 0.000 2.446 20 L HA 0.202 4.544 4.340 0.002 0.000 0.219 20 L C 1.192 178.075 176.870 0.023 0.000 1.116 20 L CA 0.540 55.393 54.840 0.022 0.000 0.844 20 L CB -0.364 41.706 42.059 0.019 0.000 0.970 20 L HN 0.825 nan 8.230 nan 0.000 0.457 21 A N -0.502 122.331 122.820 0.021 0.000 2.594 21 A HA 0.782 5.103 4.320 0.002 0.000 0.291 21 A C -0.834 176.763 177.584 0.021 0.000 1.105 21 A CA -0.336 51.713 52.037 0.021 0.000 0.694 21 A CB 0.857 19.868 19.000 0.018 0.000 1.291 21 A HN -0.029 nan 8.150 nan 0.000 0.410 22 A N 0.505 123.336 122.820 0.018 0.000 2.488 22 A HA 0.565 4.886 4.320 0.002 0.000 0.249 22 A C -0.330 177.260 177.584 0.010 0.000 1.083 22 A CA 0.300 52.345 52.037 0.013 0.000 0.768 22 A CB -0.529 18.474 19.000 0.004 0.000 1.017 22 A HN 0.792 nan 8.150 nan 0.000 0.496 23 L N 2.901 124.128 121.223 0.007 0.000 2.346 23 L HA 0.367 4.709 4.340 0.002 0.000 0.274 23 L C -0.368 176.491 176.870 -0.018 0.000 1.007 23 L CA -1.015 53.831 54.840 0.009 0.000 0.818 23 L CB 1.721 43.789 42.059 0.015 0.000 1.284 23 L HN 0.617 nan 8.230 nan 0.000 0.424 24 N N 3.490 122.177 118.700 -0.021 0.000 2.472 24 N HA 0.497 5.239 4.740 0.002 0.000 0.277 24 N C -0.904 174.495 175.510 -0.185 0.000 1.081 24 N CA -0.174 52.784 53.050 -0.153 0.000 0.973 24 N CB 1.673 40.059 38.487 -0.168 0.000 1.105 24 N HN 0.398 nan 8.380 nan 0.000 0.470 25 L N 2.770 123.846 121.223 -0.245 0.000 2.322 25 L HA 0.459 4.800 4.340 0.002 0.000 0.281 25 L C -0.607 176.132 176.870 -0.219 0.000 1.014 25 L CA -0.863 53.914 54.840 -0.104 0.000 0.815 25 L CB 0.795 42.875 42.059 0.035 0.000 1.247 25 L HN 0.387 nan 8.230 nan 0.000 0.421 26 Y N 0.007 120.452 120.300 0.242 0.000 2.488 26 Y HA 0.158 4.709 4.550 0.002 0.000 0.325 26 Y C 0.930 177.046 175.900 0.360 0.000 1.204 26 Y CA -0.765 57.496 58.100 0.269 0.000 1.229 26 Y CB 1.010 39.599 38.460 0.216 0.000 1.274 26 Y HN 0.643 nan 8.280 nan 0.000 0.493 27 D N -1.375 119.303 120.400 0.463 0.000 2.340 27 D HA 0.068 4.709 4.640 0.002 0.000 0.220 27 D C -0.179 176.343 176.300 0.370 0.000 1.039 27 D CA 0.312 54.560 54.000 0.413 0.000 0.866 27 D CB -0.027 40.985 40.800 0.353 0.000 0.913 27 D HN 0.331 nan 8.370 nan 0.000 0.523 28 S N -2.407 113.422 115.700 0.217 0.000 2.588 28 S HA 0.479 4.950 4.470 0.002 0.000 0.269 28 S C -2.617 171.596 174.600 -0.645 0.000 1.157 28 S CA -1.142 56.880 58.200 -0.297 0.000 0.824 28 S CB 1.803 64.911 63.200 -0.153 0.000 1.126 28 S HN -0.289 nan 8.310 nan 0.000 0.464 29 P HA 0.012 nan 4.420 nan 0.000 0.220 29 P C 0.705 177.796 177.300 -0.347 0.000 1.148 29 P CA 1.161 63.763 63.100 -0.830 0.000 0.803 29 P CB -0.033 31.116 31.700 -0.920 0.000 0.782 30 E N -1.697 118.330 120.200 -0.287 0.000 2.338 30 E HA -0.066 4.286 4.350 0.002 0.000 0.197 30 E C 0.482 176.959 176.600 -0.206 0.000 1.007 30 E CA 0.368 56.652 56.400 -0.192 0.000 0.849 30 E CB -1.064 28.549 29.700 -0.145 0.000 0.774 30 E HN 0.101 nan 8.360 nan 0.000 0.506 31 C N 0.745 119.912 119.300 -0.222 0.000 4.350 31 C HA -0.150 4.312 4.460 0.002 0.000 0.302 31 C C 1.690 176.410 174.990 -0.450 0.000 1.390 31 C CA 0.923 59.613 59.018 -0.547 0.000 2.016 31 C CB -2.927 24.314 27.740 -0.832 0.000 1.271 31 C HN 0.654 nan 8.230 nan 0.000 0.760 32 T N -4.929 109.570 114.554 -0.092 0.000 2.990 32 T HA 0.304 4.656 4.350 0.002 0.000 0.250 32 T C 0.339 175.136 174.700 0.160 0.000 1.041 32 T CA 0.574 62.680 62.100 0.010 0.000 1.010 32 T CB 0.376 69.238 68.868 -0.011 0.000 1.003 32 T HN 0.495 nan 8.240 nan 0.000 0.499 33 S N 1.696 117.570 115.700 0.290 0.000 2.756 33 S HA 0.585 5.056 4.470 0.002 0.000 0.303 33 S C -0.864 174.018 174.600 0.468 0.000 1.135 33 S CA -0.773 57.624 58.200 0.330 0.000 1.066 33 S CB 1.517 64.852 63.200 0.225 0.000 1.008 33 S HN 0.369 nan 8.310 nan 0.000 0.482 34 L N 3.603 125.071 121.223 0.409 0.000 2.453 34 L HA 0.430 4.771 4.340 0.002 0.000 0.272 34 L C 1.015 178.020 176.870 0.225 0.000 1.182 34 L CA 0.646 55.575 54.840 0.148 0.000 0.858 34 L CB 0.505 42.612 42.059 0.080 0.000 1.120 34 L HN 0.782 nan 8.230 nan 0.000 0.474 35 A N 2.929 125.818 122.820 0.115 0.000 1.938 35 A HA 0.332 4.653 4.320 0.002 0.000 0.207 35 A C 0.931 178.537 177.584 0.036 0.000 1.292 35 A CA 1.021 53.174 52.037 0.195 0.000 0.700 35 A CB 0.027 19.238 19.000 0.352 0.000 0.947 35 A HN 0.684 nan 8.150 nan 0.000 0.476 36 T N -1.641 112.900 114.554 -0.022 0.000 2.711 36 T HA 0.521 4.873 4.350 0.002 0.000 0.302 36 T C -2.131 172.502 174.700 -0.112 0.000 1.373 36 T CA -0.563 61.460 62.100 -0.129 0.000 1.000 36 T CB 1.306 70.046 68.868 -0.214 0.000 1.483 36 T HN 0.358 nan 8.240 nan 0.000 0.499 37 Q N 0.521 120.260 119.800 -0.101 0.000 2.347 37 Q HA 0.713 5.055 4.340 0.002 0.000 0.271 37 Q C -1.287 174.695 176.000 -0.030 0.000 1.064 37 Q CA -1.060 54.698 55.803 -0.076 0.000 0.800 37 Q CB 2.346 31.029 28.738 -0.091 0.000 1.304 37 Q HN 0.758 nan 8.270 nan 0.000 0.438 38 A N 1.517 124.331 122.820 -0.009 0.000 2.249 38 A HA 0.734 5.055 4.320 0.002 0.000 0.314 38 A C -0.080 177.523 177.584 0.032 0.000 1.290 38 A CA -0.394 51.656 52.037 0.023 0.000 0.893 38 A CB 0.492 19.503 19.000 0.019 0.000 1.165 38 A HN 0.780 nan 8.150 nan 0.000 0.530 39 A N 2.343 125.197 122.820 0.057 0.000 2.448 39 A HA 0.468 4.789 4.320 0.002 0.000 0.239 39 A C 0.586 178.209 177.584 0.065 0.000 1.080 39 A CA -0.205 51.867 52.037 0.059 0.000 0.779 39 A CB -0.039 19.008 19.000 0.079 0.000 1.026 39 A HN 1.168 nan 8.150 nan 0.000 0.499 40 V N 1.339 121.288 119.914 0.057 0.000 2.694 40 V HA 0.349 4.470 4.120 0.002 0.000 0.306 40 V C 1.715 177.858 176.094 0.082 0.000 1.054 40 V CA 2.001 64.336 62.300 0.058 0.000 1.161 40 V CB 0.092 31.944 31.823 0.049 0.000 0.916 40 V HN 2.002 nan 8.190 nan 0.000 0.490 41 G N 4.132 112.983 108.800 0.086 0.000 2.241 41 G HA2 -0.238 3.724 3.960 0.002 0.000 0.244 41 G HA3 -0.238 3.724 3.960 0.002 0.000 0.244 41 G C 0.441 175.453 174.900 0.188 0.000 0.998 41 G CA 0.187 45.363 45.100 0.125 0.000 0.621 41 G HN 0.628 nan 8.290 nan 0.000 0.519 42 R N 0.600 121.190 120.500 0.150 0.000 2.738 42 R HA 0.414 4.755 4.340 0.002 0.000 0.268 42 R C -0.038 176.366 176.300 0.174 0.000 1.062 42 R CA -0.074 56.114 56.100 0.146 0.000 1.158 42 R CB 0.236 30.583 30.300 0.079 0.000 1.046 42 R HN 0.513 nan 8.270 nan 0.000 0.493 43 H N 1.903 120.904 119.070 -0.115 0.000 2.457 43 H HA 0.317 4.875 4.556 0.002 0.000 0.335 43 H C -0.574 174.688 175.328 -0.111 0.000 1.115 43 H CA -0.851 55.145 56.048 -0.087 0.000 1.219 43 H CB 1.450 31.157 29.762 -0.092 0.000 1.471 43 H HN 0.226 nan 8.280 nan 0.000 0.491 44 L N 0.451 121.702 121.223 0.046 0.000 2.393 44 L HA 0.454 4.795 4.340 0.002 0.000 0.260 44 L C -0.670 176.246 176.870 0.076 0.000 1.002 44 L CA -1.218 53.637 54.840 0.025 0.000 0.818 44 L CB 1.954 44.017 42.059 0.008 0.000 1.369 44 L HN 0.444 nan 8.230 nan 0.000 0.412 45 Q N 0.883 120.706 119.800 0.040 0.000 2.278 45 Q HA 0.681 5.022 4.340 0.002 0.000 0.257 45 Q C -1.393 174.646 176.000 0.065 0.000 0.928 45 Q CA -0.489 55.351 55.803 0.062 0.000 0.932 45 Q CB 1.731 30.477 28.738 0.013 0.000 1.221 45 Q HN 0.680 nan 8.270 nan 0.000 0.434 46 V N 4.603 124.597 119.914 0.134 0.000 2.383 46 V HA 0.350 4.471 4.120 0.002 0.000 0.275 46 V C 0.482 176.599 176.094 0.038 0.000 1.036 46 V CA -0.350 61.979 62.300 0.048 0.000 0.889 46 V CB 0.997 32.822 31.823 0.004 0.000 0.985 46 V HN 1.019 nan 8.190 nan 0.000 0.459 47 T N 1.296 115.836 114.554 -0.022 0.000 2.824 47 T HA 0.212 4.564 4.350 0.002 0.000 0.277 47 T C 1.177 175.873 174.700 -0.006 0.000 0.975 47 T CA 0.096 62.183 62.100 -0.021 0.000 0.966 47 T CB 1.363 70.192 68.868 -0.066 0.000 1.054 47 T HN 0.729 nan 8.240 nan 0.000 0.533 48 S N -0.301 115.402 115.700 0.006 0.000 2.603 48 S HA 0.055 4.526 4.470 0.002 0.000 0.220 48 S C 0.718 175.338 174.600 0.032 0.000 0.967 48 S CA -0.345 57.867 58.200 0.021 0.000 0.920 48 S CB -0.715 62.499 63.200 0.024 0.000 0.773 48 S HN 0.734 nan 8.310 nan 0.000 0.529 49 N N 3.086 121.799 118.700 0.021 0.000 2.555 49 N HA 0.153 4.894 4.740 0.002 0.000 0.244 49 N C -0.921 174.681 175.510 0.153 0.000 1.114 49 N CA -0.007 53.087 53.050 0.072 0.000 0.963 49 N CB 0.131 38.643 38.487 0.042 0.000 1.276 49 N HN 0.492 nan 8.380 nan 0.000 0.510 50 Q N 1.832 121.730 119.800 0.164 0.000 2.271 50 Q HA 0.390 4.731 4.340 0.002 0.000 0.258 50 Q C -0.688 175.435 176.000 0.206 0.000 0.936 50 Q CA -0.683 55.243 55.803 0.206 0.000 0.909 50 Q CB 1.761 30.568 28.738 0.114 0.000 1.253 50 Q HN 0.410 nan 8.270 nan 0.000 0.440 51 Q N 1.071 121.007 119.800 0.226 0.000 2.285 51 Q HA 0.422 4.764 4.340 0.002 0.000 0.269 51 Q C 0.271 176.252 176.000 -0.030 0.000 1.030 51 Q CA 0.129 55.959 55.803 0.045 0.000 0.788 51 Q CB 2.172 30.842 28.738 -0.113 0.000 1.266 51 Q HN 0.877 nan 8.270 nan 0.000 0.438 52 G N 2.699 111.474 108.800 -0.041 0.000 2.591 52 G HA2 -0.351 3.611 3.960 0.002 0.000 0.298 52 G HA3 -0.351 3.611 3.960 0.002 0.000 0.298 52 G C 0.249 175.141 174.900 -0.013 0.000 1.195 52 G CA 0.451 45.521 45.100 -0.049 0.000 0.989 52 G HN 0.909 nan 8.290 nan 0.000 0.551 53 A N 0.271 123.080 122.820 -0.019 0.000 2.610 53 A HA 0.855 5.176 4.320 0.002 0.000 0.286 53 A C 0.778 178.389 177.584 0.044 0.000 1.306 53 A CA 1.357 53.397 52.037 0.006 0.000 0.942 53 A CB -0.681 18.311 19.000 -0.013 0.000 1.112 53 A HN 2.331 nan 8.150 nan 0.000 0.527 54 A N -1.124 121.752 122.820 0.094 0.000 2.532 54 A HA 0.798 5.120 4.320 0.002 0.000 0.290 54 A C -1.073 176.707 177.584 0.326 0.000 1.143 54 A CA -0.526 51.640 52.037 0.215 0.000 0.728 54 A CB 1.473 20.642 19.000 0.281 0.000 1.317 54 A HN 1.044 nan 8.150 nan 0.000 0.414 55 V N 0.014 120.129 119.914 0.334 0.000 2.841 55 V HA 0.514 4.636 4.120 0.002 0.000 0.310 55 V C -0.417 175.662 176.094 -0.024 0.000 1.090 55 V CA -0.544 61.878 62.300 0.204 0.000 0.930 55 V CB 1.716 33.581 31.823 0.069 0.000 1.014 55 V HN 1.037 nan 8.190 nan 0.000 0.425 56 E N 3.849 123.790 120.200 -0.432 0.000 2.316 56 E HA 0.533 4.884 4.350 0.002 0.000 0.275 56 E C -0.679 175.678 176.600 -0.404 0.000 1.029 56 E CA -0.259 55.598 56.400 -0.905 0.000 0.871 56 E CB 1.479 30.489 29.700 -1.151 0.000 1.022 56 E HN 0.765 nan 8.360 nan 0.000 0.418 57 V N 1.273 120.979 119.914 -0.347 0.000 3.126 57 V HA 0.696 4.817 4.120 0.002 0.000 0.314 57 V C -1.019 174.981 176.094 -0.156 0.000 1.138 57 V CA -1.058 61.138 62.300 -0.173 0.000 1.034 57 V CB 1.761 33.526 31.823 -0.097 0.000 1.075 57 V HN 0.814 nan 8.190 nan 0.000 0.442 58 C N 2.653 121.903 119.300 -0.083 0.000 2.551 58 C HA 0.697 5.159 4.460 0.002 0.000 0.332 58 C C -0.327 174.629 174.990 -0.057 0.000 1.139 58 C CA -0.512 58.467 59.018 -0.065 0.000 1.328 58 C CB 0.060 27.782 27.740 -0.031 0.000 1.903 58 C HN 1.042 nan 8.230 nan 0.000 0.459 59 L N 4.925 126.121 121.223 -0.046 0.000 2.426 59 L HA 0.214 4.555 4.340 0.002 0.000 0.271 59 L C 1.234 177.989 176.870 -0.193 0.000 1.169 59 L CA -0.186 54.596 54.840 -0.097 0.000 0.836 59 L CB 0.844 42.858 42.059 -0.075 0.000 1.112 59 L HN 0.853 nan 8.230 nan 0.000 0.465 60 C N 0.560 119.694 119.300 -0.277 0.000 2.475 60 C HA -0.034 4.427 4.460 0.002 0.000 0.279 60 C C 2.211 176.846 174.990 -0.593 0.000 1.322 60 C CA 0.082 58.889 59.018 -0.352 0.000 1.734 60 C CB -0.775 26.804 27.740 -0.268 0.000 2.005 60 C HN 0.928 nan 8.230 nan 0.000 0.495 61 E N 1.659 121.281 120.200 -0.962 0.000 2.285 61 E HA -0.088 4.264 4.350 0.002 0.000 0.194 61 E C 1.116 177.210 176.600 -0.843 0.000 0.997 61 E CA 1.302 56.864 56.400 -1.396 0.000 0.845 61 E CB -0.191 27.965 29.700 -2.573 0.000 0.782 61 E HN 0.817 nan 8.360 nan 0.000 0.491 62 D N -1.499 118.613 120.400 -0.481 0.000 2.520 62 D HA 0.021 4.662 4.640 0.002 0.000 0.223 62 D C -0.186 176.152 176.300 0.063 0.000 1.186 62 D CA -0.002 53.976 54.000 -0.037 0.000 0.821 62 D CB -0.024 40.822 40.800 0.076 0.000 1.072 62 D HN -0.094 nan 8.370 nan 0.000 0.518 63 D N -0.270 120.065 120.400 -0.108 0.000 2.723 63 D HA -0.277 4.364 4.640 0.002 0.000 0.236 63 D C -1.371 174.971 176.300 0.070 0.000 1.138 63 D CA 0.479 54.438 54.000 -0.070 0.000 0.676 63 D CB -1.924 38.820 40.800 -0.093 0.000 1.069 63 D HN 0.480 nan 8.370 nan 0.000 0.430 64 Y N 0.366 120.637 120.300 -0.048 0.000 2.335 64 Y HA 0.520 5.071 4.550 0.002 0.000 0.339 64 Y C -2.241 173.643 175.900 -0.028 0.000 0.987 64 Y CA -1.993 56.096 58.100 -0.018 0.000 1.140 64 Y CB 1.495 39.940 38.460 -0.025 0.000 1.173 64 Y HN -0.031 nan 8.280 nan 0.000 0.486 65 P HA 0.582 nan 4.420 nan 0.000 0.287 65 P C -0.692 176.419 177.300 -0.315 0.000 1.270 65 P CA -0.132 62.779 63.100 -0.314 0.000 0.844 65 P CB 2.473 34.008 31.700 -0.276 0.000 1.068 66 G N 0.571 109.227 108.800 -0.240 0.000 2.489 66 G HA2 0.448 4.409 3.960 0.002 0.000 0.305 66 G HA3 0.448 4.409 3.960 0.002 0.000 0.305 66 G C -2.440 172.276 174.900 -0.306 0.000 1.311 66 G CA -0.749 44.272 45.100 -0.131 0.000 0.813 66 G HN 0.343 nan 8.290 nan 0.000 0.480 67 W N -0.185 121.187 121.300 0.119 0.000 2.532 67 W HA 0.687 5.349 4.660 0.002 0.000 0.321 67 W C -0.407 176.224 176.519 0.186 0.000 1.037 67 W CA -0.613 56.814 57.345 0.136 0.000 1.220 67 W CB 2.034 31.583 29.460 0.149 0.000 1.361 67 W HN 0.414 nan 8.180 nan 0.000 0.468 68 L N 3.340 124.736 121.223 0.288 0.000 2.307 68 L HA 0.524 4.865 4.340 0.002 0.000 0.284 68 L C 0.540 177.543 176.870 0.222 0.000 1.023 68 L CA -0.195 54.778 54.840 0.222 0.000 0.810 68 L CB 1.510 43.623 42.059 0.089 0.000 1.231 68 L HN 0.331 nan 8.230 nan 0.000 0.423 69 S N 3.844 119.668 115.700 0.207 0.000 2.552 69 S HA 0.079 4.551 4.470 0.002 0.000 0.289 69 S C 1.467 176.115 174.600 0.081 0.000 1.304 69 S CA -0.162 58.111 58.200 0.122 0.000 1.063 69 S CB 0.182 63.439 63.200 0.095 0.000 0.848 69 S HN 0.709 nan 8.310 nan 0.000 0.499 70 L N 4.789 126.048 121.223 0.061 0.000 2.187 70 L HA -0.049 4.292 4.340 0.002 0.000 0.213 70 L C 2.653 179.533 176.870 0.017 0.000 1.100 70 L CA 1.293 56.154 54.840 0.034 0.000 0.765 70 L CB -0.871 41.207 42.059 0.031 0.000 0.904 70 L HN 0.893 nan 8.230 nan 0.000 0.437 71 G N -0.947 107.867 108.800 0.023 0.000 2.535 71 G HA2 -0.206 3.756 3.960 0.002 0.000 0.218 71 G HA3 -0.206 3.756 3.960 0.002 0.000 0.218 71 G C 0.956 175.866 174.900 0.016 0.000 1.122 71 G CA 0.594 45.704 45.100 0.017 0.000 0.769 71 G HN 0.314 nan 8.290 nan 0.000 0.549 72 D N -0.298 120.114 120.400 0.019 0.000 2.369 72 D HA 0.136 4.777 4.640 0.002 0.000 0.211 72 D C 2.402 178.686 176.300 -0.026 0.000 1.077 72 D CA -0.182 53.824 54.000 0.011 0.000 0.842 72 D CB 0.328 41.149 40.800 0.035 0.000 0.947 72 D HN 0.261 nan 8.370 nan 0.000 0.509 73 L N 0.342 121.538 121.223 -0.046 0.000 2.191 73 L HA -0.039 4.302 4.340 0.002 0.000 0.212 73 L C 2.254 179.067 176.870 -0.095 0.000 1.103 73 L CA 1.143 55.920 54.840 -0.105 0.000 0.769 73 L CB -0.269 41.726 42.059 -0.107 0.000 0.908 73 L HN 0.083 nan 8.230 nan 0.000 0.438 74 G N -0.473 108.299 108.800 -0.047 0.000 2.776 74 G HA2 -0.047 3.915 3.960 0.002 0.000 0.209 74 G HA3 -0.047 3.915 3.960 0.002 0.000 0.209 74 G C 1.286 176.174 174.900 -0.020 0.000 1.145 74 G CA -0.000 45.082 45.100 -0.029 0.000 0.791 74 G HN 0.305 nan 8.290 nan 0.000 0.530 75 L N 0.271 121.479 121.223 -0.026 0.000 2.653 75 L HA 0.411 4.752 4.340 0.002 0.000 0.231 75 L C 0.072 176.933 176.870 -0.016 0.000 1.153 75 L CA -0.099 54.734 54.840 -0.012 0.000 0.933 75 L CB 0.078 42.135 42.059 -0.002 0.000 1.175 75 L HN 0.062 nan 8.230 nan 0.000 0.473 76 L N 0.461 121.661 121.223 -0.039 0.000 2.329 76 L HA 0.465 4.807 4.340 0.002 0.000 0.279 76 L C -0.205 176.707 176.870 0.071 0.000 1.014 76 L CA -0.441 54.387 54.840 -0.019 0.000 0.814 76 L CB 2.180 44.119 42.059 -0.200 0.000 1.257 76 L HN -0.022 nan 8.230 nan 0.000 0.424 77 K N 3.995 124.471 120.400 0.128 0.000 2.292 77 K HA 0.505 4.826 4.320 0.002 0.000 0.257 77 K C -2.598 174.096 176.600 0.156 0.000 0.940 77 K CA -1.849 54.514 56.287 0.126 0.000 0.811 77 K CB 2.079 34.605 32.500 0.044 0.000 1.120 77 K HN 0.130 nan 8.250 nan 0.000 0.428 78 P HA -0.023 nan 4.420 nan 0.000 0.263 78 P C -0.960 176.230 177.300 -0.184 0.000 1.195 78 P CA -0.035 62.953 63.100 -0.187 0.000 0.762 78 P CB 0.823 32.446 31.700 -0.129 0.000 0.799 79 A N 3.477 126.137 122.820 -0.266 0.000 2.483 79 A HA 0.221 4.542 4.320 0.002 0.000 0.238 79 A C 1.555 179.106 177.584 -0.056 0.000 1.070 79 A CA 0.477 52.406 52.037 -0.180 0.000 0.770 79 A CB -0.406 18.479 19.000 -0.192 0.000 1.008 79 A HN 0.639 nan 8.150 nan 0.000 0.497 80 T N -1.154 113.409 114.554 0.016 0.000 3.067 80 T HA 0.321 4.672 4.350 0.002 0.000 0.261 80 T C 0.352 175.073 174.700 0.035 0.000 1.110 80 T CA 0.825 62.938 62.100 0.022 0.000 1.113 80 T CB -0.407 68.481 68.868 0.033 0.000 0.917 80 T HN 0.653 nan 8.240 nan 0.000 0.499 81 V N 0.713 120.677 119.914 0.082 0.000 3.147 81 V HA 0.377 4.498 4.120 0.002 0.000 0.299 81 V C -0.628 175.529 176.094 0.105 0.000 1.302 81 V CA -1.412 60.921 62.300 0.056 0.000 1.015 81 V CB 2.362 34.202 31.823 0.028 0.000 1.086 81 V HN 0.278 nan 8.190 nan 0.000 0.437 82 L N 2.151 123.399 121.223 0.041 0.000 2.426 82 L HA 0.334 4.675 4.340 0.002 0.000 0.271 82 L C -0.178 176.686 176.870 -0.010 0.000 1.169 82 L CA -0.273 54.603 54.840 0.060 0.000 0.836 82 L CB 0.225 42.288 42.059 0.007 0.000 1.112 82 L HN 0.751 nan 8.230 nan 0.000 0.465 83 Y N 3.335 123.541 120.300 -0.158 0.000 2.721 83 Y HA -0.030 4.522 4.550 0.002 0.000 0.329 83 Y C -0.092 175.684 175.900 -0.206 0.000 1.211 83 Y CA 0.218 58.125 58.100 -0.322 0.000 1.512 83 Y CB 0.242 38.452 38.460 -0.416 0.000 1.249 83 Y HN 0.446 nan 8.280 nan 0.000 0.549 84 Q N 5.642 124.895 119.800 -0.911 0.000 2.327 84 Q HA 0.506 4.848 4.340 0.002 0.000 0.270 84 Q C -0.708 174.713 176.000 -0.964 0.000 1.022 84 Q CA -0.685 54.676 55.803 -0.736 0.000 0.773 84 Q CB 1.811 30.327 28.738 -0.370 0.000 1.251 84 Q HN 0.886 nan 8.270 nan 0.000 0.457 85 A N 3.369 125.732 122.820 -0.761 0.000 2.477 85 A HA 0.216 4.538 4.320 0.002 0.000 0.246 85 A C 0.138 177.607 177.584 -0.192 0.000 1.078 85 A CA -0.020 51.779 52.037 -0.396 0.000 0.770 85 A CB 0.292 19.227 19.000 -0.109 0.000 1.011 85 A HN 0.583 nan 8.150 nan 0.000 0.494 86 K N 1.250 121.618 120.400 -0.053 0.000 2.219 86 K HA 0.393 4.715 4.320 0.002 0.000 0.258 86 K C -0.129 176.437 176.600 -0.057 0.000 1.008 86 K CA 0.064 56.288 56.287 -0.106 0.000 0.928 86 K CB 0.607 33.024 32.500 -0.138 0.000 0.983 86 K HN 0.608 nan 8.250 nan 0.000 0.484 87 S N 0.806 116.385 115.700 -0.202 0.000 2.568 87 S HA 0.650 5.121 4.470 0.002 0.000 0.302 87 S C -1.155 173.257 174.600 -0.313 0.000 1.082 87 S CA -0.766 57.384 58.200 -0.084 0.000 1.009 87 S CB 0.537 63.714 63.200 -0.039 0.000 1.069 87 S HN 0.336 nan 8.310 nan 0.000 0.500 88 F N 1.043 121.033 119.950 0.067 0.000 2.578 88 F HA 0.463 4.992 4.527 0.002 0.000 0.311 88 F C 0.700 176.529 175.800 0.048 0.000 1.094 88 F CA -0.843 57.191 58.000 0.057 0.000 0.923 88 F CB 1.649 40.693 39.000 0.074 0.000 1.230 88 F HN 0.581 nan 8.300 nan 0.000 0.450 89 S N 0.619 116.449 115.700 0.217 0.000 2.624 89 S HA 0.207 4.678 4.470 0.002 0.000 0.263 89 S C 0.865 175.542 174.600 0.128 0.000 1.287 89 S CA -0.523 57.756 58.200 0.132 0.000 0.990 89 S CB 0.986 64.238 63.200 0.087 0.000 0.950 89 S HN 0.769 nan 8.310 nan 0.000 0.561 90 E N 0.695 120.941 120.200 0.077 0.000 2.085 90 E HA -0.156 4.195 4.350 0.002 0.000 0.194 90 E C 2.187 178.820 176.600 0.054 0.000 0.994 90 E CA 1.370 57.803 56.400 0.054 0.000 0.801 90 E CB -0.337 29.380 29.700 0.029 0.000 0.743 90 E HN 0.717 nan 8.360 nan 0.000 0.453 91 S N 0.705 116.437 115.700 0.054 0.000 2.359 91 S HA -0.233 4.238 4.470 0.002 0.000 0.224 91 S C 1.833 176.470 174.600 0.061 0.000 1.035 91 S CA 1.533 59.762 58.200 0.049 0.000 1.018 91 S CB -0.112 63.114 63.200 0.043 0.000 0.876 91 S HN 0.227 nan 8.310 nan 0.000 0.448 92 E N 0.301 120.559 120.200 0.096 0.000 2.077 92 E HA -0.094 4.258 4.350 0.002 0.000 0.193 92 E C 2.082 178.731 176.600 0.082 0.000 0.989 92 E CA 1.511 57.989 56.400 0.130 0.000 0.800 92 E CB -0.260 29.589 29.700 0.249 0.000 0.746 92 E HN 0.581 nan 8.360 nan 0.000 0.452 93 I N 1.052 121.659 120.570 0.062 0.000 2.179 93 I HA -0.289 3.882 4.170 0.002 0.000 0.242 93 I C 2.454 178.574 176.117 0.005 0.000 1.088 93 I CA 1.012 62.305 61.300 -0.013 0.000 1.357 93 I CB -0.178 37.829 38.000 0.012 0.000 1.051 93 I HN 0.005 nan 8.210 nan 0.000 0.409 94 K N 1.815 122.231 120.400 0.026 0.000 2.089 94 K HA -0.233 4.088 4.320 0.002 0.000 0.210 94 K C 1.883 178.488 176.600 0.008 0.000 1.048 94 K CA 1.807 58.108 56.287 0.022 0.000 0.926 94 K CB -0.182 32.333 32.500 0.025 0.000 0.714 94 K HN 0.191 nan 8.250 nan 0.000 0.448 95 K N -0.178 120.228 120.400 0.009 0.000 2.283 95 K HA -0.029 4.293 4.320 0.002 0.000 0.202 95 K C 1.722 178.308 176.600 -0.022 0.000 1.048 95 K CA 1.078 57.366 56.287 0.001 0.000 0.948 95 K CB -0.004 32.507 32.500 0.017 0.000 0.742 95 K HN 0.185 nan 8.250 nan 0.000 0.458 96 L N 0.513 121.710 121.223 -0.044 0.000 2.529 96 L HA 0.028 4.369 4.340 0.002 0.000 0.223 96 L C 1.802 178.592 176.870 -0.134 0.000 1.113 96 L CA 0.090 54.874 54.840 -0.093 0.000 0.861 96 L CB -0.144 41.829 42.059 -0.144 0.000 1.012 96 L HN 0.108 nan 8.230 nan 0.000 0.461 97 L N 0.324 121.491 121.223 -0.093 0.000 2.042 97 L HA -0.158 4.184 4.340 0.002 0.000 0.210 97 L C -0.198 176.587 176.870 -0.141 0.000 1.076 97 L CA 1.435 56.202 54.840 -0.121 0.000 0.749 97 L CB -1.789 40.258 42.059 -0.020 0.000 0.893 97 L HN 0.231 nan 8.230 nan 0.000 0.432 98 P HA -0.142 nan 4.420 nan 0.000 0.218 98 P C 1.585 178.825 177.300 -0.101 0.000 1.148 98 P CA 1.716 64.768 63.100 -0.080 0.000 0.822 98 P CB -0.167 31.502 31.700 -0.051 0.000 0.784 99 G N -0.098 108.631 108.800 -0.119 0.000 2.408 99 G HA2 -0.186 3.775 3.960 0.002 0.000 0.217 99 G HA3 -0.186 3.775 3.960 0.002 0.000 0.217 99 G C 1.631 176.435 174.900 -0.160 0.000 1.150 99 G CA 0.794 45.826 45.100 -0.113 0.000 0.776 99 G HN 0.302 nan 8.290 nan 0.000 0.542 100 A N 0.929 123.560 122.820 -0.314 0.000 1.877 100 A HA 0.020 4.342 4.320 0.002 0.000 0.216 100 A C 2.384 179.808 177.584 -0.268 0.000 1.186 100 A CA 1.301 53.044 52.037 -0.489 0.000 0.620 100 A CB -0.377 17.959 19.000 -1.107 0.000 0.822 100 A HN 0.368 nan 8.150 nan 0.000 0.443 101 I N -0.219 120.230 120.570 -0.201 0.000 2.179 101 I HA -0.300 3.871 4.170 0.002 0.000 0.242 101 I C 2.991 179.072 176.117 -0.060 0.000 1.088 101 I CA 1.137 62.373 61.300 -0.105 0.000 1.357 101 I CB -0.391 37.559 38.000 -0.084 0.000 1.051 101 I HN 0.360 nan 8.210 nan 0.000 0.409 102 A N 0.575 123.362 122.820 -0.056 0.000 1.940 102 A HA -0.277 4.044 4.320 0.002 0.000 0.219 102 A C 2.247 179.817 177.584 -0.023 0.000 1.176 102 A CA 1.572 53.585 52.037 -0.040 0.000 0.631 102 A CB -1.038 17.939 19.000 -0.038 0.000 0.814 102 A HN 0.469 nan 8.150 nan 0.000 0.446 103 F N 1.933 121.794 119.950 -0.148 0.000 2.095 103 F HA -0.233 4.295 4.527 0.002 0.000 0.298 103 F C 2.792 178.504 175.800 -0.146 0.000 1.104 103 F CA 2.610 60.522 58.000 -0.146 0.000 1.232 103 F CB -0.679 38.209 39.000 -0.187 0.000 0.987 103 F HN 0.357 nan 8.300 nan 0.000 0.475 104 T N -1.831 112.780 114.554 0.096 0.000 2.788 104 T HA -0.236 4.116 4.350 0.002 0.000 0.268 104 T C 1.748 176.394 174.700 -0.090 0.000 1.044 104 T CA 1.661 63.754 62.100 -0.011 0.000 1.139 104 T CB -0.681 68.187 68.868 -0.000 0.000 0.867 104 T HN 0.513 nan 8.240 nan 0.000 0.454 105 Q N 0.307 120.058 119.800 -0.081 0.000 2.230 105 Q HA 0.078 4.420 4.340 0.002 0.000 0.202 105 Q C 2.292 178.228 176.000 -0.107 0.000 0.963 105 Q CA 1.051 56.805 55.803 -0.082 0.000 0.866 105 Q CB -0.117 28.582 28.738 -0.066 0.000 0.931 105 Q HN 0.399 nan 8.270 nan 0.000 0.452 106 K N 1.164 121.470 120.400 -0.156 0.000 2.103 106 K HA 0.036 4.357 4.320 0.002 0.000 0.204 106 K C 0.581 177.060 176.600 -0.201 0.000 1.052 106 K CA 0.792 56.972 56.287 -0.179 0.000 0.945 106 K CB -0.318 32.049 32.500 -0.222 0.000 0.722 106 K HN 0.182 nan 8.250 nan 0.000 0.443 110 Q N 0.747 120.525 119.800 -0.036 0.000 2.222 110 Q HA 0.433 4.774 4.340 0.002 0.000 0.252 110 Q C -0.181 175.817 176.000 -0.004 0.000 0.926 110 Q CA -0.240 55.547 55.803 -0.025 0.000 0.899 110 Q CB 1.443 30.159 28.738 -0.037 0.000 1.250 110 Q HN -0.041 nan 8.270 nan 0.000 0.441 111 S N 2.347 118.050 115.700 0.005 0.000 2.563 111 S HA 0.158 4.630 4.470 0.002 0.000 0.294 111 S C 0.231 174.851 174.600 0.033 0.000 1.279 111 S CA 0.048 58.264 58.200 0.028 0.000 1.069 111 S CB -0.413 62.809 63.200 0.036 0.000 0.828 111 S HN 0.719 nan 8.310 nan 0.000 0.497 112 N N 0.669 119.406 118.700 0.061 0.000 2.504 112 N HA 0.588 5.329 4.740 0.002 0.000 0.268 112 N C -1.210 174.382 175.510 0.135 0.000 1.184 112 N CA -1.066 52.008 53.050 0.041 0.000 0.875 112 N CB 0.905 39.405 38.487 0.022 0.000 1.630 112 N HN 0.517 nan 8.380 nan 0.000 0.486 113 Y N -1.746 118.585 120.300 0.051 0.000 2.662 113 Y HA 0.606 5.157 4.550 0.002 0.000 0.335 113 Y C -1.291 174.688 175.900 0.131 0.000 1.066 113 Y CA -1.722 56.434 58.100 0.093 0.000 1.116 113 Y CB 0.866 39.376 38.460 0.083 0.000 1.308 113 Y HN 0.642 nan 8.280 nan 0.000 0.502 114 Y N 2.735 123.176 120.300 0.236 0.000 2.486 114 Y HA 0.446 4.997 4.550 0.003 0.000 0.348 114 Y C -0.990 175.027 175.900 0.195 0.000 1.000 114 Y CA -0.582 57.612 58.100 0.157 0.000 1.253 114 Y CB 0.584 39.163 38.460 0.198 0.000 1.140 114 Y HN 0.670 nan 8.280 nan 0.000 0.526 115 L N 8.024 129.066 121.223 -0.301 0.000 2.294 115 L HA 0.296 4.637 4.340 0.002 0.000 0.283 115 L C -0.899 175.887 176.870 -0.139 0.000 1.015 115 L CA -0.768 53.992 54.840 -0.134 0.000 0.831 115 L CB 0.367 42.229 42.059 -0.328 0.000 1.217 115 L HN 0.729 nan 8.230 nan 0.000 0.420 116 W N 7.011 128.275 121.300 -0.060 0.000 2.347 116 W HA 0.307 4.968 4.660 0.002 0.000 0.333 116 W C 1.002 177.502 176.519 -0.032 0.000 1.383 116 W CA 1.446 58.789 57.345 -0.003 0.000 1.283 116 W CB 0.735 30.275 29.460 0.133 0.000 1.253 116 W HN 0.931 nan 8.180 nan 0.000 0.563 117 G N 3.765 112.351 108.800 -0.357 0.000 2.179 117 G HA2 -0.257 3.704 3.960 0.002 0.000 0.260 117 G HA3 -0.257 3.704 3.960 0.002 0.000 0.260 117 G C 0.450 175.229 174.900 -0.201 0.000 0.977 117 G CA -0.025 44.927 45.100 -0.246 0.000 0.641 117 G HN 1.062 nan 8.290 nan 0.000 0.533 118 G N -0.545 108.120 108.800 -0.225 0.000 2.361 118 G HA2 0.530 4.491 3.960 0.002 0.000 0.260 118 G HA3 0.530 4.491 3.960 0.002 0.000 0.260 118 G C 0.697 175.492 174.900 -0.175 0.000 1.261 118 G CA 1.122 46.075 45.100 -0.245 0.000 0.897 118 G HN 0.636 nan 8.290 nan 0.000 0.499 119 T N 0.967 115.420 114.554 -0.168 0.000 3.098 119 T HA -0.023 4.328 4.350 0.002 0.000 0.256 119 T C 2.300 177.012 174.700 0.019 0.000 0.921 119 T CA 0.779 62.867 62.100 -0.019 0.000 0.916 119 T CB 0.049 68.879 68.868 -0.062 0.000 1.246 119 T HN 0.594 nan 8.240 nan 0.000 0.511 120 V N 0.043 119.881 119.914 -0.128 0.000 3.052 120 V HA 0.631 4.752 4.120 0.002 0.000 0.254 120 V C 1.106 177.100 176.094 -0.166 0.000 1.100 120 V CA 0.639 62.898 62.300 -0.069 0.000 1.112 120 V CB -1.040 30.749 31.823 -0.057 0.000 0.738 120 V HN 0.714 nan 8.190 nan 0.000 0.469 121 G N 1.261 109.703 108.800 -0.597 0.000 2.690 121 G HA2 -0.068 3.893 3.960 0.002 0.000 0.686 121 G HA3 -0.068 3.893 3.960 0.002 0.000 0.686 121 G C -1.290 173.390 174.900 -0.366 0.000 1.277 121 G CA -0.130 44.518 45.100 -0.755 0.000 0.799 121 G HN 0.377 nan 8.290 nan 0.000 0.613 122 P HA 0.089 nan 4.420 nan 0.000 0.240 122 P C 0.075 177.131 177.300 -0.406 0.000 1.190 122 P CA 0.352 63.288 63.100 -0.274 0.000 0.781 122 P CB 0.200 31.828 31.700 -0.120 0.000 0.931 123 N N 0.699 119.073 118.700 -0.543 0.000 2.426 123 N HA 0.208 4.950 4.740 0.002 0.000 0.257 123 N C -0.707 174.435 175.510 -0.613 0.000 1.002 123 N CA -0.166 52.556 53.050 -0.546 0.000 0.942 123 N CB 0.646 38.679 38.487 -0.757 0.000 1.112 123 N HN 0.081 nan 8.380 nan 0.000 0.499 124 Y N 0.014 120.150 120.300 -0.273 0.000 2.549 124 Y HA 0.214 4.765 4.550 0.002 0.000 0.339 124 Y C 0.678 176.294 175.900 -0.473 0.000 1.053 124 Y CA -1.012 56.926 58.100 -0.271 0.000 1.105 124 Y CB 1.166 39.536 38.460 -0.150 0.000 1.258 124 Y HN 0.455 nan 8.280 nan 0.000 0.478 125 D N -0.981 119.215 120.400 -0.341 0.000 2.478 125 D HA 0.140 4.781 4.640 0.002 0.000 0.263 125 D C 1.095 177.298 176.300 -0.162 0.000 1.153 125 D CA -0.654 52.971 54.000 -0.624 0.000 1.038 125 D CB 0.479 40.915 40.800 -0.608 0.000 1.120 125 D HN 0.654 nan 8.370 nan 0.000 0.564 126 C N -0.635 118.686 119.300 0.035 0.000 2.432 126 C HA -0.074 4.388 4.460 0.002 0.000 0.277 126 C C 2.563 177.513 174.990 -0.067 0.000 1.249 126 C CA 1.135 60.158 59.018 0.008 0.000 1.725 126 C CB -1.676 25.953 27.740 -0.186 0.000 2.028 126 C HN 0.666 nan 8.230 nan 0.000 0.477 127 S N 1.556 117.209 115.700 -0.077 0.000 2.414 127 S HA 0.130 4.601 4.470 0.002 0.000 0.227 127 S C 2.034 176.573 174.600 -0.101 0.000 1.022 127 S CA 1.243 59.394 58.200 -0.081 0.000 0.958 127 S CB -1.205 61.946 63.200 -0.081 0.000 0.797 127 S HN 0.780 nan 8.310 nan 0.000 0.493 128 G N 1.993 110.730 108.800 -0.105 0.000 2.408 128 G HA2 0.042 4.003 3.960 0.002 0.000 0.217 128 G HA3 0.042 4.003 3.960 0.002 0.000 0.217 128 G C 0.643 175.535 174.900 -0.013 0.000 1.150 128 G CA 0.645 45.718 45.100 -0.046 0.000 0.776 128 G HN 0.477 nan 8.290 nan 0.000 0.542 132 A N 1.178 123.841 122.820 -0.262 0.000 1.930 132 A HA 0.082 4.403 4.320 0.002 0.000 0.217 132 A C 2.061 179.077 177.584 -0.946 0.000 1.175 132 A CA 1.947 53.731 52.037 -0.421 0.000 0.627 132 A CB -0.687 18.249 19.000 -0.106 0.000 0.815 132 A HN 0.519 nan 8.150 nan 0.000 0.443 133 A N -1.078 121.240 122.820 -0.837 0.000 1.877 133 A HA 0.003 4.324 4.320 0.002 0.000 0.216 133 A C 1.949 179.080 177.584 -0.755 0.000 1.186 133 A CA 1.526 52.972 52.037 -0.984 0.000 0.620 133 A CB -0.734 18.023 19.000 -0.405 0.000 0.822 133 A HN 0.460 nan 8.150 nan 0.000 0.443 134 F N -0.401 119.260 119.950 -0.481 0.000 2.206 134 F HA -0.089 4.440 4.527 0.002 0.000 0.298 134 F C 2.383 177.879 175.800 -0.507 0.000 1.090 134 F CA 1.250 59.009 58.000 -0.402 0.000 1.323 134 F CB -0.389 38.435 39.000 -0.294 0.000 1.028 134 F HN 0.017 nan 8.300 nan 0.000 0.492 135 V N -0.161 119.442 119.914 -0.519 0.000 2.490 135 V HA -0.278 3.844 4.120 0.002 0.000 0.250 135 V C 2.445 178.260 176.094 -0.466 0.000 1.061 135 V CA 1.950 63.837 62.300 -0.689 0.000 1.064 135 V CB -1.006 30.271 31.823 -0.911 0.000 0.670 135 V HN 0.515 nan 8.190 nan 0.000 0.461 136 S N 0.913 116.311 115.700 -0.503 0.000 2.442 136 S HA -0.113 4.359 4.470 0.002 0.000 0.236 136 S C 1.591 176.063 174.600 -0.213 0.000 1.007 136 S CA 1.480 59.480 58.200 -0.333 0.000 0.965 136 S CB -0.361 62.606 63.200 -0.388 0.000 0.773 136 S HN 0.710 nan 8.310 nan 0.000 0.504 137 V N -2.935 116.824 119.914 -0.259 0.000 3.376 137 V HA 0.749 4.870 4.120 0.002 0.000 0.313 137 V C 1.381 177.377 176.094 -0.165 0.000 1.393 137 V CA 0.009 62.195 62.300 -0.190 0.000 1.125 137 V CB -0.816 30.868 31.823 -0.232 0.000 1.037 137 V HN 0.717 nan 8.190 nan 0.000 0.440 138 G N 0.866 109.574 108.800 -0.155 0.000 2.195 138 G HA2 -0.197 3.765 3.960 0.002 0.000 0.246 138 G HA3 -0.197 3.765 3.960 0.002 0.000 0.246 138 G C -0.114 174.756 174.900 -0.050 0.000 0.984 138 G CA 0.181 45.273 45.100 -0.013 0.000 0.633 138 G HN 0.475 nan 8.290 nan 0.000 0.525 139 I N 0.163 120.586 120.570 -0.246 0.000 2.396 139 I HA 0.504 4.676 4.170 0.002 0.000 0.292 139 I C 0.154 176.151 176.117 -0.200 0.000 0.999 139 I CA -1.578 59.634 61.300 -0.146 0.000 1.310 139 I CB 0.661 38.610 38.000 -0.085 0.000 1.404 139 I HN 0.152 nan 8.210 nan 0.000 0.496 140 W N 6.298 127.661 121.300 0.104 0.000 2.433 140 W HA 0.587 5.248 4.660 0.002 0.000 0.315 140 W C -0.365 176.110 176.519 -0.074 0.000 1.087 140 W CA -0.281 57.090 57.345 0.044 0.000 1.205 140 W CB 1.187 30.704 29.460 0.096 0.000 1.288 140 W HN 0.222 nan 8.180 nan 0.000 0.504 141 L N 5.378 126.623 121.223 0.037 0.000 2.322 141 L HA 0.567 4.908 4.340 0.002 0.000 0.269 141 L C -1.910 174.803 176.870 -0.263 0.000 1.012 141 L CA -2.423 52.243 54.840 -0.289 0.000 0.815 141 L CB 1.428 43.329 42.059 -0.265 0.000 1.295 141 L HN 0.083 nan 8.230 nan 0.000 0.438 142 P HA 0.067 nan 4.420 nan 0.000 0.271 142 P C -0.181 176.968 177.300 -0.252 0.000 1.233 142 P CA -0.380 62.425 63.100 -0.491 0.000 0.789 142 P CB 0.749 31.994 31.700 -0.759 0.000 0.951 143 R N 0.574 120.952 120.500 -0.203 0.000 2.080 143 R HA 0.036 4.377 4.340 0.002 0.000 0.222 143 R C 0.048 176.188 176.300 -0.266 0.000 1.107 143 R CA 1.551 57.472 56.100 -0.298 0.000 0.980 143 R CB -0.669 29.222 30.300 -0.683 0.000 0.879 143 R HN 0.426 nan 8.270 nan 0.000 0.439 144 D N -0.861 119.407 120.400 -0.220 0.000 2.229 144 D HA 0.284 4.925 4.640 0.002 0.000 0.249 144 D C 0.529 176.749 176.300 -0.133 0.000 1.027 144 D CA 0.421 54.334 54.000 -0.145 0.000 0.923 144 D CB 1.630 42.409 40.800 -0.035 0.000 1.174 144 D HN 0.163 nan 8.370 nan 0.000 0.443 145 A N 1.498 124.335 122.820 0.028 0.000 1.908 145 A HA -0.248 4.073 4.320 0.002 0.000 0.218 145 A C 1.906 179.533 177.584 0.071 0.000 1.181 145 A CA 1.676 53.800 52.037 0.144 0.000 0.627 145 A CB -1.179 17.978 19.000 0.262 0.000 0.818 145 A HN 0.763 nan 8.150 nan 0.000 0.445 146 Y N -0.334 119.980 120.300 0.023 0.000 2.293 146 Y HA -0.104 4.447 4.550 0.002 0.000 0.291 146 Y C 2.096 177.941 175.900 -0.091 0.000 1.137 146 Y CA 1.460 59.528 58.100 -0.054 0.000 1.202 146 Y CB -0.727 37.733 38.460 -0.001 0.000 0.990 146 Y HN 0.383 nan 8.280 nan 0.000 0.537 147 Q N 0.491 119.824 119.800 -0.779 0.000 2.123 147 Q HA -0.159 4.183 4.340 0.002 0.000 0.199 147 Q C 2.254 178.076 176.000 -0.296 0.000 0.966 147 Q CA 1.588 57.050 55.803 -0.569 0.000 0.845 147 Q CB -0.195 28.173 28.738 -0.617 0.000 0.907 147 Q HN 0.675 nan 8.270 nan 0.000 0.439 148 Q N 0.666 120.337 119.800 -0.214 0.000 2.170 148 Q HA -0.197 4.145 4.340 0.002 0.000 0.203 148 Q C 1.880 177.839 176.000 -0.068 0.000 0.976 148 Q CA 1.097 56.885 55.803 -0.024 0.000 0.858 148 Q CB 0.000 28.824 28.738 0.143 0.000 0.907 148 Q HN 0.383 nan 8.270 nan 0.000 0.433 149 E N 0.256 120.148 120.200 -0.513 0.000 2.106 149 E HA -0.171 4.180 4.350 0.002 0.000 0.192 149 E C 1.826 178.194 176.600 -0.387 0.000 0.984 149 E CA 0.870 56.677 56.400 -0.988 0.000 0.806 149 E CB 0.010 28.999 29.700 -1.185 0.000 0.750 149 E HN 0.352 nan 8.360 nan 0.000 0.458 150 A N 0.320 123.016 122.820 -0.206 0.000 1.929 150 A HA -0.127 4.195 4.320 0.002 0.000 0.216 150 A C 1.849 179.416 177.584 -0.028 0.000 1.176 150 A CA 0.915 52.901 52.037 -0.084 0.000 0.628 150 A CB -0.558 18.427 19.000 -0.025 0.000 0.816 150 A HN 0.479 nan 8.150 nan 0.000 0.444 151 F N 1.772 121.617 119.950 -0.176 0.000 2.416 151 F HA 0.085 4.613 4.527 0.002 0.000 0.296 151 F C 1.384 177.127 175.800 -0.094 0.000 1.099 151 F CA 1.271 59.185 58.000 -0.142 0.000 1.427 151 F CB -0.401 38.441 39.000 -0.263 0.000 1.079 151 F HN 0.177 nan 8.300 nan 0.000 0.536 152 T N -0.509 113.921 114.554 -0.206 0.000 2.849 152 T HA 0.226 4.577 4.350 0.002 0.000 0.284 152 T C -0.173 174.407 174.700 -0.201 0.000 1.004 152 T CA -0.741 61.200 62.100 -0.265 0.000 1.021 152 T CB 1.195 70.051 68.868 -0.021 0.000 1.013 152 T HN 0.203 nan 8.240 nan 0.000 0.527 153 Q N 0.916 120.613 119.800 -0.173 0.000 2.307 153 Q HA 0.514 4.856 4.340 0.002 0.000 0.259 153 Q C -0.203 175.758 176.000 -0.065 0.000 0.998 153 Q CA -0.261 55.472 55.803 -0.116 0.000 0.923 153 Q CB 0.130 28.805 28.738 -0.106 0.000 1.196 153 Q HN 0.945 nan 8.270 nan 0.000 0.416 154 A N 5.564 128.349 122.820 -0.059 0.000 2.488 154 A HA 0.472 4.794 4.320 0.002 0.000 0.249 154 A C -0.120 177.443 177.584 -0.036 0.000 1.083 154 A CA -0.154 51.860 52.037 -0.038 0.000 0.768 154 A CB -0.393 18.578 19.000 -0.048 0.000 1.017 154 A HN 0.861 nan 8.150 nan 0.000 0.496 155 I N -0.541 120.010 120.570 -0.032 0.000 3.145 155 I HA 0.770 4.941 4.170 0.002 0.000 0.313 155 I C 0.330 176.416 176.117 -0.052 0.000 1.122 155 I CA -0.784 60.490 61.300 -0.044 0.000 0.987 155 I CB 2.091 40.059 38.000 -0.054 0.000 1.236 155 I HN 0.602 nan 8.210 nan 0.000 0.453 156 T N -0.141 114.380 114.554 -0.056 0.000 2.828 156 T HA 0.320 4.672 4.350 0.002 0.000 0.290 156 T C 1.263 175.909 174.700 -0.090 0.000 1.019 156 T CA -0.646 61.418 62.100 -0.060 0.000 1.031 156 T CB 0.999 69.840 68.868 -0.046 0.000 1.001 156 T HN 0.497 nan 8.240 nan 0.000 0.531 157 I N 1.928 122.444 120.570 -0.090 0.000 2.163 157 I HA -0.128 4.044 4.170 0.002 0.000 0.243 157 I C 2.200 178.243 176.117 -0.124 0.000 1.085 157 I CA 1.672 62.900 61.300 -0.120 0.000 1.347 157 I CB -1.487 36.467 38.000 -0.077 0.000 1.044 157 I HN 0.845 nan 8.210 nan 0.000 0.408 158 D N 0.428 120.786 120.400 -0.070 0.000 2.378 158 D HA -0.161 4.480 4.640 0.002 0.000 0.227 158 D C 1.463 177.725 176.300 -0.063 0.000 1.012 158 D CA 0.549 54.517 54.000 -0.053 0.000 0.905 158 D CB -0.593 40.196 40.800 -0.019 0.000 0.895 158 D HN 0.425 nan 8.370 nan 0.000 0.532 159 E N -0.198 119.952 120.200 -0.084 0.000 2.489 159 E HA 0.149 4.501 4.350 0.002 0.000 0.193 159 E C 0.422 176.949 176.600 -0.121 0.000 1.057 159 E CA -0.320 56.033 56.400 -0.078 0.000 0.866 159 E CB 0.261 29.923 29.700 -0.062 0.000 0.916 159 E HN 0.312 nan 8.360 nan 0.000 0.500 160 L N 1.496 122.577 121.223 -0.236 0.000 2.559 160 L HA 0.021 4.362 4.340 0.002 0.000 0.282 160 L C 0.126 176.860 176.870 -0.227 0.000 1.232 160 L CA -0.086 54.501 54.840 -0.422 0.000 0.885 160 L CB 0.375 41.818 42.059 -1.027 0.000 1.131 160 L HN 0.056 nan 8.230 nan 0.000 0.498 161 A N 5.297 128.089 122.820 -0.047 0.000 2.515 161 A HA 0.779 5.101 4.320 0.002 0.000 0.296 161 A C -2.660 175.119 177.584 0.325 0.000 1.094 161 A CA -1.731 50.414 52.037 0.179 0.000 0.718 161 A CB 1.497 20.547 19.000 0.084 0.000 1.307 161 A HN 0.416 nan 8.150 nan 0.000 0.408 162 P HA 0.285 nan 4.420 nan 0.000 0.262 162 P C 1.006 178.390 177.300 0.139 0.000 1.182 162 P CA 2.262 65.466 63.100 0.173 0.000 0.761 162 P CB 0.605 32.336 31.700 0.052 0.000 0.795 163 G N 1.745 110.632 108.800 0.145 0.000 2.195 163 G HA2 -0.180 3.781 3.960 0.002 0.000 0.246 163 G HA3 -0.180 3.781 3.960 0.002 0.000 0.246 163 G C 0.006 175.030 174.900 0.206 0.000 0.984 163 G CA -0.312 44.879 45.100 0.151 0.000 0.633 163 G HN 0.487 nan 8.290 nan 0.000 0.525 164 D N 0.348 120.841 120.400 0.155 0.000 2.344 164 D HA 0.529 5.170 4.640 0.002 0.000 0.244 164 D C 1.057 177.371 176.300 0.024 0.000 1.134 164 D CA -0.061 53.978 54.000 0.065 0.000 0.930 164 D CB 0.877 41.670 40.800 -0.013 0.000 1.175 164 D HN 0.286 nan 8.370 nan 0.000 0.437 165 L N 0.812 121.967 121.223 -0.113 0.000 2.334 165 L HA 0.407 4.748 4.340 0.002 0.000 0.277 165 L C 0.012 176.544 176.870 -0.562 0.000 1.075 165 L CA -0.877 53.756 54.840 -0.345 0.000 0.804 165 L CB 1.614 43.374 42.059 -0.498 0.000 1.174 165 L HN -0.009 nan 8.230 nan 0.000 0.438 166 V N 3.794 123.337 119.914 -0.618 0.000 2.448 166 V HA 0.498 4.619 4.120 0.002 0.000 0.295 166 V C -0.825 174.760 176.094 -0.848 0.000 1.025 166 V CA -0.280 61.617 62.300 -0.672 0.000 0.859 166 V CB 1.461 32.972 31.823 -0.520 0.000 0.988 166 V HN 0.421 nan 8.190 nan 0.000 0.431 167 F N 6.728 126.419 119.950 -0.432 0.000 2.458 167 F HA 0.787 5.315 4.527 0.002 0.000 0.330 167 F C -0.330 175.181 175.800 -0.482 0.000 1.082 167 F CA -0.691 57.160 58.000 -0.248 0.000 0.995 167 F CB 1.688 40.626 39.000 -0.104 0.000 1.170 167 F HN 0.354 nan 8.300 nan 0.000 0.478 168 F N 0.317 120.436 119.950 0.282 0.000 2.588 168 F HA 0.844 5.372 4.527 0.002 0.000 0.310 168 F C 0.351 176.287 175.800 0.226 0.000 1.082 168 F CA -1.053 57.080 58.000 0.221 0.000 0.929 168 F CB 1.968 41.133 39.000 0.276 0.000 1.254 168 F HN 0.674 nan 8.300 nan 0.000 0.455 169 G N 0.136 109.129 108.800 0.321 0.000 2.399 169 G HA2 0.438 4.399 3.960 0.002 0.000 0.256 169 G HA3 0.438 4.399 3.960 0.002 0.000 0.256 169 G C -1.024 173.957 174.900 0.135 0.000 1.236 169 G CA -0.160 45.078 45.100 0.230 0.000 0.914 169 G HN 0.819 nan 8.290 nan 0.000 0.482 170 T N -1.394 113.221 114.554 0.103 0.000 2.884 170 T HA 0.632 4.983 4.350 0.002 0.000 0.277 170 T C -1.747 172.978 174.700 0.042 0.000 0.976 170 T CA -0.984 61.153 62.100 0.062 0.000 0.956 170 T CB 1.926 70.827 68.868 0.055 0.000 1.113 170 T HN 0.176 nan 8.240 nan 0.000 0.554 171 P HA -0.002 nan 4.420 nan 0.000 0.224 171 P C 1.124 178.428 177.300 0.007 0.000 1.142 171 P CA 0.389 63.496 63.100 0.011 0.000 0.778 171 P CB -0.056 31.648 31.700 0.007 0.000 0.764 172 V N -1.216 118.704 119.914 0.010 0.000 2.788 172 V HA 0.090 4.211 4.120 0.002 0.000 0.241 172 V C 0.966 177.058 176.094 -0.004 0.000 1.083 172 V CA 1.033 63.331 62.300 -0.003 0.000 1.103 172 V CB -0.362 31.455 31.823 -0.011 0.000 0.800 172 V HN 0.207 nan 8.190 nan 0.000 0.476 173 K N -0.413 119.999 120.400 0.019 0.000 2.625 173 K HA 0.691 5.012 4.320 0.002 0.000 0.284 173 K C -1.024 175.635 176.600 0.098 0.000 0.984 173 K CA -0.438 55.870 56.287 0.036 0.000 0.865 173 K CB 1.839 34.332 32.500 -0.013 0.000 1.468 173 K HN 0.016 nan 8.250 nan 0.000 0.407 174 A N 0.842 123.737 122.820 0.125 0.000 2.488 174 A HA 0.298 4.619 4.320 0.002 0.000 0.249 174 A C 0.796 178.545 177.584 0.276 0.000 1.083 174 A CA 0.475 52.641 52.037 0.216 0.000 0.768 174 A CB -0.173 18.946 19.000 0.198 0.000 1.017 174 A HN 0.854 nan 8.150 nan 0.000 0.496 175 T N -0.884 113.865 114.554 0.325 0.000 3.040 175 T HA 0.352 4.703 4.350 0.002 0.000 0.266 175 T C 0.146 175.106 174.700 0.433 0.000 1.005 175 T CA 0.482 62.788 62.100 0.343 0.000 0.906 175 T CB -0.362 68.686 68.868 0.301 0.000 1.082 175 T HN 0.869 nan 8.240 nan 0.000 0.531 176 H N -0.557 118.741 119.070 0.379 0.000 3.046 176 H HA 0.733 5.291 4.556 0.003 0.000 0.361 176 H C -1.992 173.631 175.328 0.492 0.000 1.235 176 H CA -0.618 55.667 56.048 0.395 0.000 1.146 176 H CB 2.339 32.328 29.762 0.378 0.000 1.859 176 H HN 0.158 nan 8.280 nan 0.000 0.548 177 V N 2.947 122.851 119.914 -0.016 0.000 3.048 177 V HA 0.864 4.986 4.120 0.002 0.000 0.303 177 V C -0.884 175.182 176.094 -0.047 0.000 1.214 177 V CA 0.405 62.729 62.300 0.040 0.000 0.984 177 V CB 1.913 33.737 31.823 0.002 0.000 1.054 177 V HN 1.056 nan 8.190 nan 0.000 0.430 178 G N 3.318 112.136 108.800 0.029 0.000 2.725 178 G HA2 0.657 4.618 3.960 0.002 0.000 0.288 178 G HA3 0.657 4.618 3.960 0.002 0.000 0.288 178 G C -2.147 172.786 174.900 0.055 0.000 1.399 178 G CA -0.846 44.328 45.100 0.124 0.000 0.859 178 G HN 0.977 nan 8.290 nan 0.000 0.479 179 L N 0.768 122.084 121.223 0.155 0.000 2.280 179 L HA 0.570 4.912 4.340 0.002 0.000 0.287 179 L C -0.795 176.196 176.870 0.202 0.000 1.023 179 L CA -1.117 53.809 54.840 0.143 0.000 0.819 179 L CB 0.916 43.046 42.059 0.118 0.000 1.212 179 L HN 0.530 nan 8.230 nan 0.000 0.420 180 Y N 4.688 125.023 120.300 0.059 0.000 2.425 180 Y HA 0.214 4.765 4.550 0.002 0.000 0.331 180 Y C 0.522 176.459 175.900 0.062 0.000 1.157 180 Y CA 0.231 58.379 58.100 0.079 0.000 1.372 180 Y CB 0.863 39.336 38.460 0.021 0.000 1.253 180 Y HN 0.711 nan 8.280 nan 0.000 0.536 181 L N 4.137 125.086 121.223 -0.457 0.000 2.537 181 L HA 0.432 4.773 4.340 0.002 0.000 0.224 181 L C 0.830 177.430 176.870 -0.450 0.000 1.065 181 L CA 0.470 55.109 54.840 -0.334 0.000 0.860 181 L CB -0.046 41.878 42.059 -0.225 0.000 1.086 181 L HN 0.931 nan 8.230 nan 0.000 0.482 182 G N -0.432 107.804 108.800 -0.940 0.000 2.484 182 G HA2 -0.035 3.927 3.960 0.002 0.000 0.685 182 G HA3 -0.035 3.927 3.960 0.002 0.000 0.685 182 G C -0.746 173.953 174.900 -0.335 0.000 1.294 182 G CA -0.578 44.230 45.100 -0.487 0.000 0.879 182 G HN 0.069 nan 8.290 nan 0.000 0.646 183 D N -0.993 119.371 120.400 -0.059 0.000 2.837 183 D HA -0.060 4.582 4.640 0.002 0.000 0.230 183 D C 1.853 178.174 176.300 0.036 0.000 1.152 183 D CA 3.447 57.449 54.000 0.004 0.000 0.736 183 D CB -1.295 39.486 40.800 -0.032 0.000 1.084 183 D HN 2.467 nan 8.370 nan 0.000 0.429 184 G N -1.813 107.083 108.800 0.161 0.000 2.205 184 G HA2 -0.393 3.568 3.960 0.002 0.000 0.261 184 G HA3 -0.393 3.568 3.960 0.002 0.000 0.261 184 G C 0.686 175.711 174.900 0.208 0.000 0.980 184 G CA 0.501 45.761 45.100 0.266 0.000 0.632 184 G HN 0.620 nan 8.290 nan 0.000 0.533 185 C N 0.764 120.033 119.300 -0.052 0.000 2.466 185 C HA 0.790 5.252 4.460 0.002 0.000 0.379 185 C C 0.177 175.129 174.990 -0.063 0.000 1.251 185 C CA -0.023 58.942 59.018 -0.088 0.000 2.263 185 C CB -0.355 27.290 27.740 -0.160 0.000 2.511 185 C HN 0.726 nan 8.230 nan 0.000 0.573 186 Y N 0.441 120.699 120.300 -0.070 0.000 2.597 186 Y HA 0.781 5.332 4.550 0.002 0.000 0.340 186 Y C -1.066 174.826 175.900 -0.013 0.000 1.097 186 Y CA -1.573 56.506 58.100 -0.034 0.000 1.037 186 Y CB 0.756 39.262 38.460 0.076 0.000 1.305 186 Y HN 0.649 nan 8.280 nan 0.000 0.463 187 I N 3.615 124.254 120.570 0.114 0.000 2.412 187 I HA 0.634 4.805 4.170 0.002 0.000 0.296 187 I C -1.076 175.213 176.117 0.286 0.000 0.987 187 I CA -0.557 60.810 61.300 0.112 0.000 1.180 187 I CB 1.223 39.248 38.000 0.041 0.000 1.340 187 I HN 1.056 nan 8.210 nan 0.000 0.455 188 H N 2.292 121.390 119.070 0.046 0.000 3.042 188 H HA 0.415 4.972 4.556 0.002 0.000 0.346 188 H C -1.698 173.662 175.328 0.053 0.000 1.294 188 H CA -1.097 54.993 56.048 0.070 0.000 1.141 188 H CB 1.230 31.097 29.762 0.175 0.000 1.872 188 H HN 0.398 nan 8.280 nan 0.000 0.541 189 S N 1.227 116.960 115.700 0.056 0.000 2.499 189 S HA 0.526 4.997 4.470 0.002 0.000 0.279 189 S C -0.530 174.177 174.600 0.178 0.000 1.219 189 S CA -0.087 58.168 58.200 0.092 0.000 1.062 189 S CB 0.372 63.683 63.200 0.186 0.000 0.978 189 S HN 0.791 nan 8.310 nan 0.000 0.489 190 S N 3.135 118.838 115.700 0.004 0.000 2.569 190 S HA 0.829 5.301 4.470 0.002 0.000 0.280 190 S C 0.261 174.620 174.600 -0.402 0.000 1.111 190 S CA -0.655 57.423 58.200 -0.202 0.000 0.887 190 S CB 1.182 64.076 63.200 -0.509 0.000 1.095 190 S HN 0.829 nan 8.310 nan 0.000 0.476 191 G N 0.799 109.182 108.800 -0.695 0.000 2.535 191 G HA2 0.389 4.350 3.960 0.002 0.000 0.282 191 G HA3 0.389 4.350 3.960 0.002 0.000 0.282 191 G C 0.249 175.073 174.900 -0.126 0.000 1.350 191 G CA -0.712 44.064 45.100 -0.542 0.000 1.039 191 G HN 0.775 nan 8.290 nan 0.000 0.509 192 K N -0.472 119.907 120.400 -0.034 0.000 2.021 192 K HA 0.117 4.439 4.320 0.002 0.000 0.205 192 K C 2.877 179.480 176.600 0.005 0.000 1.047 192 K CA 1.094 57.391 56.287 0.017 0.000 0.943 192 K CB -0.264 32.263 32.500 0.044 0.000 0.725 192 K HN 0.370 nan 8.250 nan 0.000 0.439 193 A N 1.163 123.980 122.820 -0.005 0.000 1.865 193 A HA -0.252 4.070 4.320 0.002 0.000 0.217 193 A C 2.115 179.690 177.584 -0.014 0.000 1.191 193 A CA 1.737 53.768 52.037 -0.011 0.000 0.623 193 A CB -0.454 18.534 19.000 -0.020 0.000 0.826 193 A HN 0.342 nan 8.150 nan 0.000 0.444 194 Q N -1.525 118.259 119.800 -0.026 0.000 2.373 194 Q HA 0.200 4.542 4.340 0.002 0.000 0.210 194 Q C 1.238 177.291 176.000 0.089 0.000 0.913 194 Q CA 0.536 56.313 55.803 -0.043 0.000 0.911 194 Q CB 0.215 28.830 28.738 -0.204 0.000 1.040 194 Q HN 0.631 nan 8.270 nan 0.000 0.521 195 G N -0.482 108.393 108.800 0.125 0.000 2.890 195 G HA2 0.240 4.201 3.960 0.002 0.000 0.189 195 G HA3 0.240 4.201 3.960 0.002 0.000 0.189 195 G C 0.137 175.055 174.900 0.030 0.000 1.342 195 G CA -0.471 44.713 45.100 0.140 0.000 1.026 195 G HN 0.107 nan 8.290 nan 0.000 0.579 196 R N -0.551 119.930 120.500 -0.030 0.000 2.397 196 R HA 0.186 4.527 4.340 0.002 0.000 0.241 196 R C -0.148 176.168 176.300 0.027 0.000 0.914 196 R CA 0.213 56.305 56.100 -0.014 0.000 1.071 196 R CB 0.412 30.679 30.300 -0.054 0.000 1.116 196 R HN 0.492 nan 8.270 nan 0.000 0.524 197 D N 0.764 121.194 120.400 0.050 0.000 2.697 197 D HA -0.165 4.476 4.640 0.002 0.000 0.235 197 D C -0.041 176.379 176.300 0.198 0.000 1.167 197 D CA 1.602 55.693 54.000 0.152 0.000 0.656 197 D CB -1.010 39.876 40.800 0.144 0.000 1.025 197 D HN 0.600 nan 8.370 nan 0.000 0.419 198 G N -1.200 107.713 108.800 0.188 0.000 2.320 198 G HA2 0.140 4.101 3.960 0.002 0.000 0.274 198 G HA3 0.140 4.101 3.960 0.002 0.000 0.274 198 G C -0.554 174.380 174.900 0.057 0.000 1.324 198 G CA -0.469 44.726 45.100 0.158 0.000 0.957 198 G HN 0.364 nan 8.290 nan 0.000 0.481 199 I N 1.523 122.115 120.570 0.037 0.000 2.474 199 I HA 0.597 4.769 4.170 0.002 0.000 0.287 199 I C 1.053 177.146 176.117 -0.040 0.000 1.048 199 I CA 0.656 61.949 61.300 -0.011 0.000 1.383 199 I CB 1.151 39.154 38.000 0.006 0.000 1.412 199 I HN 1.046 nan 8.210 nan 0.000 0.531 200 G N 5.963 114.724 108.800 -0.066 0.000 2.600 200 G HA2 0.643 4.605 3.960 0.002 0.000 0.293 200 G HA3 0.643 4.605 3.960 0.002 0.000 0.293 200 G C -1.476 173.420 174.900 -0.007 0.000 1.408 200 G CA -0.661 44.409 45.100 -0.048 0.000 0.782 200 G HN 0.406 nan 8.290 nan 0.000 0.482 201 I N 1.197 121.735 120.570 -0.054 0.000 2.378 201 I HA 0.395 4.566 4.170 0.002 0.000 0.291 201 I C -0.846 175.143 176.117 -0.213 0.000 0.992 201 I CA -0.618 60.600 61.300 -0.137 0.000 1.154 201 I CB 1.946 39.875 38.000 -0.118 0.000 1.315 201 I HN 0.290 nan 8.210 nan 0.000 0.448 202 D N 6.109 126.200 120.400 -0.515 0.000 2.585 202 D HA 0.640 5.282 4.640 0.002 0.000 0.254 202 D C -0.731 175.260 176.300 -0.515 0.000 1.067 202 D CA -0.377 53.314 54.000 -0.516 0.000 1.090 202 D CB 2.987 43.494 40.800 -0.489 0.000 1.408 202 D HN 0.221 nan 8.370 nan 0.000 0.554 203 I N 1.062 121.557 120.570 -0.124 0.000 2.498 203 I HA 0.204 4.376 4.170 0.002 0.000 0.290 203 I C -0.033 176.231 176.117 0.246 0.000 1.032 203 I CA -0.663 60.677 61.300 0.066 0.000 1.073 203 I CB 2.219 40.218 38.000 -0.002 0.000 1.251 203 I HN 0.088 nan 8.210 nan 0.000 0.426 204 L N 5.234 126.655 121.223 0.331 0.000 2.376 204 L HA 0.244 4.586 4.340 0.002 0.000 0.250 204 L C 0.243 177.010 176.870 -0.173 0.000 1.335 204 L CA 0.373 55.390 54.840 0.295 0.000 1.214 204 L CB -0.485 41.791 42.059 0.362 0.000 1.395 204 L HN 0.564 nan 8.230 nan 0.000 0.424 205 S N -0.293 115.110 115.700 -0.495 0.000 2.537 205 S HA 0.241 4.712 4.470 0.002 0.000 0.271 205 S C 0.559 174.779 174.600 -0.634 0.000 1.148 205 S CA -0.665 57.126 58.200 -0.682 0.000 0.868 205 S CB 1.561 64.614 63.200 -0.244 0.000 1.115 205 S HN 0.416 nan 8.310 nan 0.000 0.461 206 E N 1.949 121.823 120.200 -0.543 0.000 2.478 206 E HA -0.035 4.317 4.350 0.002 0.000 0.198 206 E C 0.555 177.111 176.600 -0.075 0.000 1.046 206 E CA 0.756 57.072 56.400 -0.141 0.000 0.870 206 E CB 0.093 29.800 29.700 0.013 0.000 0.818 206 E HN 0.520 nan 8.360 nan 0.000 0.527 207 Q N -0.418 119.321 119.800 -0.102 0.000 2.280 207 Q HA 0.173 4.514 4.340 0.002 0.000 0.201 207 Q C 0.688 176.665 176.000 -0.038 0.000 0.890 207 Q CA 0.072 55.845 55.803 -0.050 0.000 0.947 207 Q CB 0.896 29.609 28.738 -0.042 0.000 1.081 207 Q HN 0.127 nan 8.270 nan 0.000 0.502 208 G N 0.506 109.279 108.800 -0.045 0.000 2.621 208 G HA2 0.221 4.183 3.960 0.002 0.000 0.271 208 G HA3 0.221 4.183 3.960 0.002 0.000 0.271 208 G C -0.199 174.704 174.900 0.006 0.000 1.236 208 G CA -0.427 44.663 45.100 -0.016 0.000 0.958 208 G HN 0.286 nan 8.290 nan 0.000 0.512 209 D N -1.720 118.687 120.400 0.013 0.000 2.369 209 D HA 0.015 4.656 4.640 0.002 0.000 0.241 209 D C 1.973 178.299 176.300 0.042 0.000 1.271 209 D CA 0.287 54.300 54.000 0.021 0.000 0.942 209 D CB 0.314 41.123 40.800 0.016 0.000 1.129 209 D HN 0.408 nan 8.370 nan 0.000 0.476 210 V N -0.867 119.071 119.914 0.040 0.000 2.282 210 V HA -0.274 3.847 4.120 0.002 0.000 0.249 210 V C 2.437 178.578 176.094 0.078 0.000 1.057 210 V CA 1.921 64.250 62.300 0.050 0.000 1.032 210 V CB -1.315 30.529 31.823 0.035 0.000 0.645 210 V HN 0.491 nan 8.190 nan 0.000 0.447 211 V N 0.695 120.666 119.914 0.094 0.000 2.287 211 V HA -0.274 3.847 4.120 0.002 0.000 0.248 211 V C 2.868 179.113 176.094 0.252 0.000 1.053 211 V CA 2.616 65.017 62.300 0.168 0.000 1.027 211 V CB -1.042 30.870 31.823 0.149 0.000 0.646 211 V HN 0.624 nan 8.190 nan 0.000 0.447 212 S N -0.639 115.167 115.700 0.177 0.000 2.359 212 S HA -0.227 4.244 4.470 0.002 0.000 0.224 212 S C 2.078 176.829 174.600 0.251 0.000 1.035 212 S CA 1.683 60.006 58.200 0.205 0.000 1.018 212 S CB -0.346 62.916 63.200 0.103 0.000 0.876 212 S HN 0.540 nan 8.310 nan 0.000 0.448 213 R N 0.655 121.258 120.500 0.171 0.000 2.081 213 R HA -0.042 4.300 4.340 0.002 0.000 0.235 213 R C 2.722 179.133 176.300 0.185 0.000 1.131 213 R CA 1.395 57.606 56.100 0.185 0.000 0.960 213 R CB -0.626 29.742 30.300 0.114 0.000 0.856 213 R HN 0.335 nan 8.270 nan 0.000 0.436 214 S N 0.054 115.817 115.700 0.105 0.000 2.359 214 S HA -0.168 4.303 4.470 0.002 0.000 0.224 214 S C 1.798 176.327 174.600 -0.120 0.000 1.035 214 S CA 1.213 59.392 58.200 -0.036 0.000 1.018 214 S CB -0.196 62.923 63.200 -0.135 0.000 0.876 214 S HN 0.340 nan 8.310 nan 0.000 0.448 215 Y N -0.365 119.971 120.300 0.060 0.000 2.263 215 Y HA -0.018 4.534 4.550 0.002 0.000 0.292 215 Y C 2.248 178.312 175.900 0.274 0.000 1.130 215 Y CA 1.406 59.505 58.100 -0.002 0.000 1.179 215 Y CB -0.672 37.640 38.460 -0.245 0.000 0.998 215 Y HN 0.430 nan 8.280 nan 0.000 0.532 216 Y N 1.119 121.606 120.300 0.312 0.000 2.224 216 Y HA -0.263 4.288 4.550 0.002 0.000 0.289 216 Y C 2.161 178.178 175.900 0.194 0.000 1.146 216 Y CA 1.386 59.660 58.100 0.290 0.000 1.182 216 Y CB -0.305 38.282 38.460 0.213 0.000 0.983 216 Y HN 0.079 nan 8.280 nan 0.000 0.524 217 Q N 0.230 120.096 119.800 0.110 0.000 2.226 217 Q HA -0.194 4.147 4.340 0.002 0.000 0.204 217 Q C 1.541 177.529 176.000 -0.020 0.000 0.975 217 Q CA 1.690 57.486 55.803 -0.013 0.000 0.866 217 Q CB -0.317 28.435 28.738 0.024 0.000 0.915 217 Q HN 0.697 nan 8.270 nan 0.000 0.440 218 Q N 0.035 119.880 119.800 0.075 0.000 2.280 218 Q HA 0.127 4.468 4.340 0.002 0.000 0.201 218 Q C -0.087 176.039 176.000 0.211 0.000 0.890 218 Q CA -0.448 55.433 55.803 0.130 0.000 0.947 218 Q CB 0.293 29.118 28.738 0.145 0.000 1.081 218 Q HN 0.104 nan 8.270 nan 0.000 0.502 219 L N 1.203 122.498 121.223 0.120 0.000 2.540 219 L HA -0.082 4.259 4.340 0.002 0.000 0.276 219 L C 0.827 177.627 176.870 -0.117 0.000 1.212 219 L CA 1.098 55.878 54.840 -0.099 0.000 0.893 219 L CB 0.417 42.347 42.059 -0.216 0.000 1.138 219 L HN 0.024 nan 8.230 nan 0.000 0.491 220 R N 2.652 123.067 120.500 -0.141 0.000 2.243 220 R HA 0.462 4.803 4.340 0.002 0.000 0.193 220 R C 0.347 176.609 176.300 -0.063 0.000 0.933 220 R CA 0.221 56.288 56.100 -0.055 0.000 1.105 220 R CB 0.650 30.967 30.300 0.028 0.000 1.169 220 R HN 0.882 nan 8.270 nan 0.000 0.599 221 G N -0.518 108.237 108.800 -0.076 0.000 2.427 221 G HA2 0.582 4.543 3.960 0.002 0.000 0.306 221 G HA3 0.582 4.543 3.960 0.002 0.000 0.306 221 G C -1.980 172.925 174.900 0.009 0.000 1.280 221 G CA -0.086 45.005 45.100 -0.015 0.000 0.837 221 G HN 0.232 nan 8.290 nan 0.000 0.482 222 A N -1.560 121.308 122.820 0.081 0.000 2.574 222 A HA 0.973 5.294 4.320 0.002 0.000 0.297 222 A C -0.275 177.385 177.584 0.126 0.000 1.062 222 A CA 0.200 52.243 52.037 0.009 0.000 0.686 222 A CB 1.740 20.658 19.000 -0.137 0.000 1.285 222 A HN 2.289 nan 8.150 nan 0.000 0.403 223 G N 0.291 109.170 108.800 0.132 0.000 2.667 223 G HA2 0.608 4.569 3.960 0.002 0.000 0.298 223 G HA3 0.608 4.569 3.960 0.002 0.000 0.298 223 G C -1.044 173.868 174.900 0.020 0.000 1.377 223 G CA -0.697 44.487 45.100 0.140 0.000 0.964 223 G HN 0.829 nan 8.290 nan 0.000 0.493 224 R N 1.221 121.709 120.500 -0.021 0.000 2.407 224 R HA 0.560 4.901 4.340 0.002 0.000 0.303 224 R C -0.591 175.659 176.300 -0.082 0.000 0.981 224 R CA -0.538 55.538 56.100 -0.040 0.000 0.905 224 R CB 1.631 31.908 30.300 -0.038 0.000 1.099 224 R HN 0.284 nan 8.270 nan 0.000 0.459 225 V N 6.600 126.468 119.914 -0.076 0.000 2.405 225 V HA 0.039 4.160 4.120 0.002 0.000 0.264 225 V C 0.987 177.034 176.094 -0.077 0.000 1.048 225 V CA 0.014 62.244 62.300 -0.116 0.000 0.966 225 V CB 0.984 32.720 31.823 -0.144 0.000 1.015 225 V HN 0.795 nan 8.190 nan 0.000 0.477 226 V N 2.021 121.853 119.914 -0.136 0.000 3.556 226 V HA 0.437 4.558 4.120 0.002 0.000 0.287 226 V C 0.346 176.417 176.094 -0.038 0.000 1.422 226 V CA 0.237 62.489 62.300 -0.079 0.000 1.038 226 V CB -0.530 31.232 31.823 -0.102 0.000 0.850 226 V HN 0.876 nan 8.190 nan 0.000 0.437 227 K N -0.594 119.784 120.400 -0.035 0.000 2.579 227 K HA 0.584 4.906 4.320 0.002 0.000 0.284 227 K C -1.094 175.697 176.600 0.319 0.000 0.990 227 K CA -0.299 56.063 56.287 0.125 0.000 0.880 227 K CB 1.793 34.351 32.500 0.097 0.000 1.488 227 K HN -0.035 nan 8.250 nan 0.000 0.425 228 S N 0.721 116.680 115.700 0.432 0.000 2.554 228 S HA 0.202 4.673 4.470 0.002 0.000 0.278 228 S C -0.858 174.099 174.600 0.595 0.000 1.242 228 S CA -0.606 57.904 58.200 0.518 0.000 1.051 228 S CB 0.112 63.647 63.200 0.558 0.000 0.986 228 S HN 0.481 nan 8.310 nan 0.000 0.502 229 Y N 4.106 124.585 120.300 0.298 0.000 2.620 229 Y HA 0.246 4.798 4.550 0.002 0.000 0.330 229 Y C 0.379 176.349 175.900 0.117 0.000 1.186 229 Y CA 0.178 58.287 58.100 0.016 0.000 1.467 229 Y CB 0.334 38.508 38.460 -0.476 0.000 1.262 229 Y HN 0.655 nan 8.280 nan 0.000 0.550 230 K N 9.019 129.374 120.400 -0.074 0.000 2.646 230 K HA 0.360 4.681 4.320 0.002 0.000 0.210 230 K C -2.853 173.520 176.600 -0.377 0.000 1.020 230 K CA -1.777 54.396 56.287 -0.190 0.000 1.040 230 K CB 0.627 33.115 32.500 -0.020 0.000 1.253 230 K HN 0.441 nan 8.250 nan 0.000 0.532 231 P HA 0.085 nan 4.420 nan 0.000 0.277 231 P C -0.764 176.379 177.300 -0.263 0.000 1.271 231 P CA -0.474 62.302 63.100 -0.540 0.000 0.795 231 P CB 0.718 31.991 31.700 -0.712 0.000 1.101 232 Q N 0.540 120.243 119.800 -0.162 0.000 2.314 232 Q HA 0.137 4.479 4.340 0.002 0.000 0.258 232 Q C 0.421 176.310 176.000 -0.186 0.000 0.954 232 Q CA 0.117 55.865 55.803 -0.093 0.000 0.890 232 Q CB 0.685 29.443 28.738 0.034 0.000 1.210 232 Q HN 0.393 nan 8.270 nan 0.000 0.410 233 R N 3.503 123.926 120.500 -0.128 0.000 2.351 233 R HA 0.039 4.380 4.340 0.002 0.000 0.318 233 R C -0.213 176.068 176.300 -0.032 0.000 1.055 233 R CA -0.271 55.746 56.100 -0.138 0.000 0.968 233 R CB 0.270 30.523 30.300 -0.078 0.000 0.974 233 R HN 0.528 nan 8.270 nan 0.000 0.439 234 H N 0.000 119.049 119.070 -0.036 0.000 2.539 234 H HA 0.000 4.557 4.556 0.002 0.000 0.296 234 H CA 0.000 56.031 56.048 -0.029 0.000 1.023 234 H CB 0.000 29.742 29.762 -0.032 0.000 1.292 234 H HN 0.000 nan 8.280 nan 0.000 0.496