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 1f58_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IScKASFDGA SFMNWYQQKP GQPPKLLIFA DATA SEQUENCE ASTLESGIPA RFSGRGSGTD FTLNIHPVEE EDAATYYcQQ SHEDPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.006 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 I N 1.299 121.861 120.570 -0.012 0.000 2.352 2 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 2 I C -0.141 175.970 176.117 -0.011 0.000 1.036 2 I CA -0.700 60.590 61.300 -0.016 0.000 1.336 2 I CB 1.010 38.991 38.000 -0.031 0.000 1.407 2 I HN 0.008 nan 8.210 nan 0.000 0.497 3 V N 7.960 127.875 119.914 0.001 0.000 2.407 3 V HA 0.343 4.463 4.120 -0.000 0.000 0.278 3 V C 0.188 176.293 176.094 0.018 0.000 1.037 3 V CA -0.512 61.796 62.300 0.013 0.000 0.900 3 V CB 1.535 33.370 31.823 0.020 0.000 0.983 3 V HN 0.469 nan 8.190 nan 0.000 0.459 4 L N 4.617 125.853 121.223 0.022 0.000 2.296 4 L HA 0.557 4.897 4.340 -0.000 0.000 0.286 4 L C 0.060 176.963 176.870 0.054 0.000 1.023 4 L CA -0.179 54.676 54.840 0.025 0.000 0.812 4 L CB 1.749 43.804 42.059 -0.007 0.000 1.223 4 L HN 0.560 nan 8.230 nan 0.000 0.421 5 T N 2.710 117.303 114.554 0.065 0.000 2.791 5 T HA 0.362 4.712 4.350 -0.000 0.000 0.288 5 T C -0.305 174.456 174.700 0.101 0.000 0.999 5 T CA -0.594 61.552 62.100 0.077 0.000 0.952 5 T CB 1.439 70.347 68.868 0.067 0.000 0.938 5 T HN 0.481 nan 8.240 nan 0.000 0.444 6 Q N 1.451 121.321 119.800 0.116 0.000 2.214 6 Q HA 0.709 5.049 4.340 -0.000 0.000 0.251 6 Q C -0.438 175.639 176.000 0.127 0.000 0.936 6 Q CA -0.747 55.147 55.803 0.152 0.000 0.894 6 Q CB 1.827 30.674 28.738 0.181 0.000 1.252 6 Q HN 0.574 nan 8.270 nan 0.000 0.448 7 S N 1.430 117.213 115.700 0.139 0.000 2.572 7 S HA 0.559 5.029 4.470 -0.000 0.000 0.274 7 S C -2.653 172.005 174.600 0.096 0.000 1.150 7 S CA -1.269 56.991 58.200 0.100 0.000 0.944 7 S CB 1.360 64.610 63.200 0.083 0.000 1.071 7 S HN 0.373 nan 8.310 nan 0.000 0.479 8 P HA 0.436 nan 4.420 nan 0.000 0.297 8 P C 0.306 177.645 177.300 0.066 0.000 1.307 8 P CA -0.436 62.699 63.100 0.058 0.000 0.773 8 P CB 0.809 32.534 31.700 0.042 0.000 1.265 9 A N -0.655 122.195 122.820 0.049 0.000 2.016 9 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 9 A C 1.247 178.855 177.584 0.040 0.000 1.162 9 A CA 1.245 53.309 52.037 0.045 0.000 0.662 9 A CB -0.556 18.459 19.000 0.026 0.000 0.812 9 A HN 0.505 nan 8.150 nan 0.000 0.450 10 S N -1.486 114.235 115.700 0.036 0.000 2.540 10 S HA 0.631 5.101 4.470 -0.000 0.000 0.275 10 S C -1.846 172.783 174.600 0.049 0.000 1.123 10 S CA -0.441 57.784 58.200 0.041 0.000 0.907 10 S CB 1.402 64.610 63.200 0.014 0.000 1.081 10 S HN 0.518 nan 8.310 nan 0.000 0.476 11 L N 3.682 124.945 121.223 0.067 0.000 2.476 11 L HA 0.852 5.192 4.340 -0.000 0.000 0.269 11 L C -0.693 176.229 176.870 0.086 0.000 0.965 11 L CA -0.160 54.718 54.840 0.063 0.000 0.845 11 L CB 1.492 43.581 42.059 0.049 0.000 1.259 11 L HN 0.739 nan 8.230 nan 0.000 0.403 12 A N 5.174 128.051 122.820 0.095 0.000 2.260 12 A HA 0.771 5.091 4.320 -0.000 0.000 0.314 12 A C -0.739 176.903 177.584 0.097 0.000 1.257 12 A CA -0.161 51.959 52.037 0.137 0.000 0.871 12 A CB 0.772 19.894 19.000 0.204 0.000 1.166 12 A HN 1.139 nan 8.150 nan 0.000 0.522 13 V N 0.365 120.325 119.914 0.076 0.000 2.962 13 V HA 0.842 4.962 4.120 -0.000 0.000 0.313 13 V C -0.020 176.087 176.094 0.021 0.000 1.099 13 V CA -0.671 61.652 62.300 0.039 0.000 0.971 13 V CB 1.596 33.428 31.823 0.015 0.000 1.028 13 V HN 0.715 nan 8.190 nan 0.000 0.430 14 S N 2.585 118.288 115.700 0.004 0.000 2.646 14 S HA 0.732 5.202 4.470 -0.000 0.000 0.276 14 S C -0.286 174.297 174.600 -0.029 0.000 1.222 14 S CA -0.532 57.660 58.200 -0.014 0.000 1.014 14 S CB 1.247 64.439 63.200 -0.014 0.000 0.991 14 S HN 0.674 nan 8.310 nan 0.000 0.533 15 L N 2.034 123.234 121.223 -0.038 0.000 2.483 15 L HA 0.340 4.680 4.340 -0.000 0.000 0.276 15 L C 1.611 178.440 176.870 -0.068 0.000 1.213 15 L CA 1.614 56.422 54.840 -0.053 0.000 0.843 15 L CB -0.518 41.511 42.059 -0.049 0.000 1.107 15 L HN 1.038 nan 8.230 nan 0.000 0.487 16 G N 0.936 109.673 108.800 -0.105 0.000 2.205 16 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.261 16 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.261 16 G C 0.397 175.206 174.900 -0.152 0.000 0.980 16 G CA 0.454 45.467 45.100 -0.145 0.000 0.632 16 G HN 0.681 nan 8.290 nan 0.000 0.533 17 Q N 0.010 119.759 119.800 -0.086 0.000 2.318 17 Q HA 0.569 4.909 4.340 -0.000 0.000 0.222 17 Q C 0.503 176.512 176.000 0.016 0.000 1.003 17 Q CA -0.696 55.096 55.803 -0.019 0.000 0.936 17 Q CB 0.534 29.266 28.738 -0.009 0.000 1.204 17 Q HN 0.459 nan 8.270 nan 0.000 0.524 18 R N 0.506 121.079 120.500 0.122 0.000 2.312 18 R HA 0.601 4.941 4.340 -0.000 0.000 0.311 18 R C -1.682 174.618 176.300 -0.002 0.000 1.004 18 R CA -0.077 56.099 56.100 0.128 0.000 0.902 18 R CB 1.252 31.616 30.300 0.108 0.000 1.073 18 R HN 0.570 nan 8.270 nan 0.000 0.457 19 A N 3.002 125.787 122.820 -0.058 0.000 2.342 19 A HA 0.565 4.885 4.320 -0.000 0.000 0.323 19 A C -1.029 176.485 177.584 -0.118 0.000 1.125 19 A CA -0.614 51.371 52.037 -0.086 0.000 0.785 19 A CB 1.926 20.857 19.000 -0.115 0.000 1.221 19 A HN 0.711 nan 8.150 nan 0.000 0.463 20 T N 2.636 117.135 114.554 -0.092 0.000 2.841 20 T HA 0.580 4.930 4.350 -0.000 0.000 0.285 20 T C -0.636 174.021 174.700 -0.073 0.000 0.991 20 T CA 0.031 62.072 62.100 -0.098 0.000 0.966 20 T CB 0.564 69.395 68.868 -0.062 0.000 0.962 20 T HN 0.460 nan 8.240 nan 0.000 0.438 21 I N 2.333 122.841 120.570 -0.103 0.000 2.436 21 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 21 I C 0.189 176.370 176.117 0.106 0.000 1.010 21 I CA -0.614 60.681 61.300 -0.008 0.000 1.098 21 I CB 2.034 40.007 38.000 -0.044 0.000 1.266 21 I HN 0.507 nan 8.210 nan 0.000 0.434 22 S N 3.966 119.784 115.700 0.196 0.000 2.654 22 S HA 0.534 5.004 4.470 -0.000 0.000 0.283 22 S C -0.855 173.976 174.600 0.385 0.000 1.180 22 S CA -0.602 57.764 58.200 0.277 0.000 1.021 22 S CB 1.894 65.192 63.200 0.164 0.000 1.018 22 S HN 0.733 nan 8.310 nan 0.000 0.532 23 c N 3.226 122.064 118.600 0.398 0.000 2.505 23 c HA 0.604 5.174 4.570 -0.000 0.000 0.342 23 c C -1.035 173.208 174.090 0.255 0.000 1.121 23 c CA -0.777 55.714 56.329 0.269 0.000 1.306 23 c CB 0.457 43.022 42.510 0.092 0.000 1.897 23 c HN 0.808 nan 8.230 nan 0.000 0.446 24 K N 4.175 124.677 120.400 0.169 0.000 2.274 24 K HA 0.732 5.052 4.320 -0.000 0.000 0.262 24 K C -0.297 176.373 176.600 0.116 0.000 0.961 24 K CA -0.004 56.371 56.287 0.147 0.000 0.833 24 K CB 1.767 34.326 32.500 0.098 0.000 1.102 24 K HN 0.905 nan 8.250 nan 0.000 0.436 25 A N 2.150 125.052 122.820 0.136 0.000 2.303 25 A HA 0.266 4.586 4.320 -0.000 0.000 0.317 25 A C 1.001 178.616 177.584 0.052 0.000 1.149 25 A CA -0.196 51.890 52.037 0.082 0.000 0.822 25 A CB 0.549 19.610 19.000 0.101 0.000 1.131 25 A HN 0.806 nan 8.150 nan 0.000 0.493 26 S N 0.581 116.296 115.700 0.026 0.000 2.555 26 S HA 0.187 4.657 4.470 -0.000 0.000 0.230 26 S C -0.069 174.535 174.600 0.007 0.000 0.978 26 S CA 0.848 59.059 58.200 0.017 0.000 0.934 26 S CB -0.511 62.695 63.200 0.011 0.000 0.766 26 S HN 1.436 nan 8.310 nan 0.000 0.533 27 F N 0.761 120.962 119.950 0.417 0.000 2.625 27 F HA 0.266 4.793 4.527 0.000 0.000 0.311 27 F C -1.138 174.833 175.800 0.285 0.000 0.999 27 F CA -0.584 57.620 58.000 0.341 0.000 1.056 27 F CB 0.245 39.417 39.000 0.287 0.000 1.311 27 F HN 0.028 nan 8.300 nan 0.000 0.548 28 D N 4.639 124.655 120.400 -0.639 0.000 2.692 28 D HA -0.085 4.555 4.640 -0.000 0.000 0.233 28 D C 0.954 177.172 176.300 -0.137 0.000 1.172 28 D CA 2.880 56.561 54.000 -0.531 0.000 0.636 28 D CB -0.981 39.267 40.800 -0.920 0.000 1.028 28 D HN 1.888 nan 8.370 nan 0.000 0.419 29 G N -1.847 106.923 108.800 -0.051 0.000 2.132 29 G HA2 0.201 4.161 3.960 -0.000 0.000 0.234 29 G HA3 0.201 4.161 3.960 -0.000 0.000 0.234 29 G C 0.260 175.158 174.900 -0.004 0.000 0.989 29 G CA 0.508 45.600 45.100 -0.013 0.000 0.676 29 G HN 1.509 nan 8.290 nan 0.000 0.522 30 A N -0.990 121.837 122.820 0.011 0.000 2.589 30 A HA 0.853 5.173 4.320 -0.000 0.000 0.296 30 A C -0.290 177.222 177.584 -0.120 0.000 1.062 30 A CA 0.375 52.320 52.037 -0.153 0.000 0.686 30 A CB 1.341 20.084 19.000 -0.430 0.000 1.282 30 A HN 1.133 nan 8.150 nan 0.000 0.404 31 S N 0.717 116.340 115.700 -0.127 0.000 2.433 31 S HA 0.526 4.996 4.470 -0.000 0.000 0.310 31 S C -0.875 173.635 174.600 -0.150 0.000 1.097 31 S CA -0.148 58.098 58.200 0.077 0.000 1.103 31 S CB -0.050 63.320 63.200 0.283 0.000 0.992 31 S HN 0.448 nan 8.310 nan 0.000 0.469 32 F N 2.973 122.981 119.950 0.097 0.000 2.669 32 F HA 0.376 4.903 4.527 0.000 0.000 0.353 32 F C 0.170 175.880 175.800 -0.149 0.000 1.192 32 F CA -0.368 57.645 58.000 0.021 0.000 1.317 32 F CB -0.200 38.853 39.000 0.088 0.000 1.652 32 F HN 0.340 nan 8.300 nan 0.000 0.608 33 M N 2.235 121.702 119.600 -0.221 0.000 2.197 33 M HA 0.432 4.912 4.480 -0.000 0.000 0.301 33 M C -1.279 174.839 176.300 -0.303 0.000 0.987 33 M CA -0.440 54.574 55.300 -0.476 0.000 0.921 33 M CB 0.841 32.726 32.600 -1.191 0.000 1.569 33 M HN 0.026 nan 8.290 nan 0.000 0.431 34 N N 3.127 121.654 118.700 -0.287 0.000 2.381 34 N HA 0.564 5.304 4.740 -0.000 0.000 0.294 34 N C -1.839 173.502 175.510 -0.282 0.000 1.216 34 N CA -0.285 52.673 53.050 -0.153 0.000 0.803 34 N CB 1.413 39.862 38.487 -0.065 0.000 1.372 34 N HN 0.656 nan 8.380 nan 0.000 0.500 35 W N 0.387 121.614 121.300 -0.121 0.000 2.785 35 W HA 0.471 5.131 4.660 -0.000 0.000 0.333 35 W C -0.840 175.575 176.519 -0.174 0.000 1.062 35 W CA -0.488 56.853 57.345 -0.007 0.000 1.233 35 W CB 1.012 30.501 29.460 0.049 0.000 1.413 35 W HN 0.355 nan 8.180 nan 0.000 0.489 36 Y N 1.281 121.873 120.300 0.487 0.000 2.524 36 Y HA 0.416 4.966 4.550 0.000 0.000 0.344 36 Y C 0.010 176.107 175.900 0.329 0.000 1.012 36 Y CA -1.216 57.103 58.100 0.366 0.000 1.068 36 Y CB 2.253 40.929 38.460 0.360 0.000 1.249 36 Y HN 0.302 nan 8.280 nan 0.000 0.468 37 Q N 2.578 122.542 119.800 0.273 0.000 2.337 37 Q HA 0.431 4.771 4.340 -0.000 0.000 0.266 37 Q C -1.653 174.345 176.000 -0.004 0.000 1.023 37 Q CA -0.874 54.875 55.803 -0.090 0.000 0.829 37 Q CB 2.053 30.693 28.738 -0.164 0.000 1.306 37 Q HN 0.795 nan 8.270 nan 0.000 0.449 38 Q N 3.417 123.155 119.800 -0.103 0.000 2.274 38 Q HA 0.360 4.700 4.340 -0.000 0.000 0.268 38 Q C -1.522 174.446 176.000 -0.055 0.000 1.015 38 Q CA -0.562 55.249 55.803 0.014 0.000 0.775 38 Q CB 1.652 30.501 28.738 0.186 0.000 1.256 38 Q HN 0.525 nan 8.270 nan 0.000 0.442 39 K N 4.024 124.406 120.400 -0.030 0.000 2.110 39 K HA 0.459 4.778 4.320 -0.000 0.000 0.263 39 K C -2.369 174.231 176.600 -0.001 0.000 0.975 39 K CA -1.871 54.402 56.287 -0.022 0.000 0.895 39 K CB 1.250 33.743 32.500 -0.011 0.000 1.060 39 K HN 0.494 nan 8.250 nan 0.000 0.448 40 P HA -0.096 nan 4.420 nan 0.000 0.264 40 P C 0.455 177.760 177.300 0.008 0.000 1.183 40 P CA 0.689 63.796 63.100 0.012 0.000 0.763 40 P CB 0.377 32.086 31.700 0.015 0.000 0.807 41 G N 1.289 110.094 108.800 0.008 0.000 2.143 41 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.248 41 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.248 41 G C -0.048 174.853 174.900 0.001 0.000 0.991 41 G CA -0.133 44.969 45.100 0.004 0.000 0.689 41 G HN 0.638 nan 8.290 nan 0.000 0.522 42 Q N -0.351 119.450 119.800 0.001 0.000 2.423 42 Q HA 0.539 4.879 4.340 -0.000 0.000 0.278 42 Q C -2.626 173.372 176.000 -0.003 0.000 1.097 42 Q CA -1.669 54.135 55.803 0.002 0.000 0.809 42 Q CB 2.946 31.688 28.738 0.007 0.000 1.391 42 Q HN 0.291 nan 8.270 nan 0.000 0.428 43 P HA 0.352 nan 4.420 nan 0.000 0.278 43 P C -2.572 174.732 177.300 0.006 0.000 1.258 43 P CA -1.657 61.430 63.100 -0.022 0.000 0.811 43 P CB -0.142 31.546 31.700 -0.021 0.000 1.063 44 P HA 0.104 nan 4.420 nan 0.000 0.266 44 P C -0.311 177.102 177.300 0.188 0.000 1.195 44 P CA 0.611 63.758 63.100 0.078 0.000 0.768 44 P CB 0.252 31.890 31.700 -0.104 0.000 0.838 45 K N 2.631 123.192 120.400 0.268 0.000 2.323 45 K HA 0.353 4.673 4.320 -0.000 0.000 0.259 45 K C -0.549 176.211 176.600 0.265 0.000 0.947 45 K CA -1.129 55.291 56.287 0.221 0.000 0.819 45 K CB 1.667 34.225 32.500 0.096 0.000 1.109 45 K HN 0.316 nan 8.250 nan 0.000 0.429 46 L N 4.054 125.395 121.223 0.197 0.000 2.462 46 L HA 0.044 4.384 4.340 -0.000 0.000 0.272 46 L C 0.572 177.402 176.870 -0.066 0.000 1.166 46 L CA 0.597 55.368 54.840 -0.115 0.000 0.880 46 L CB 0.075 42.108 42.059 -0.043 0.000 1.142 46 L HN 0.721 nan 8.230 nan 0.000 0.473 47 L N 4.973 126.128 121.223 -0.113 0.000 2.435 47 L HA 0.337 4.677 4.340 -0.000 0.000 0.195 47 L C 0.225 177.072 176.870 -0.039 0.000 1.072 47 L CA 0.227 55.011 54.840 -0.093 0.000 0.833 47 L CB 0.241 42.225 42.059 -0.125 0.000 1.081 47 L HN 0.496 nan 8.230 nan 0.000 0.485 48 I N -0.416 120.165 120.570 0.019 0.000 2.647 48 I HA 0.277 4.447 4.170 -0.000 0.000 0.295 48 I C -1.275 174.892 176.117 0.082 0.000 1.078 48 I CA -0.769 60.536 61.300 0.009 0.000 1.048 48 I CB 2.419 40.466 38.000 0.079 0.000 1.239 48 I HN -0.093 nan 8.210 nan 0.000 0.421 49 F N 2.997 122.949 119.950 0.002 0.000 2.603 49 F HA 0.828 5.355 4.527 -0.000 0.000 0.317 49 F C 0.535 176.321 175.800 -0.024 0.000 1.066 49 F CA -1.187 56.794 58.000 -0.032 0.000 0.941 49 F CB 1.500 40.473 39.000 -0.046 0.000 1.291 49 F HN 0.610 nan 8.300 nan 0.000 0.472 50 A N 1.174 124.073 122.820 0.131 0.000 2.791 50 A HA 0.187 4.507 4.320 -0.000 0.000 0.292 50 A C 1.477 179.047 177.584 -0.024 0.000 1.487 50 A CA 1.591 53.623 52.037 -0.008 0.000 0.760 50 A CB -2.137 16.888 19.000 0.041 0.000 1.031 50 A HN 2.959 nan 8.150 nan 0.000 0.503 51 A N -3.121 119.713 122.820 0.023 0.000 1.693 51 A HA -0.274 4.046 4.320 -0.000 0.000 0.227 51 A C 1.823 179.497 177.584 0.150 0.000 0.457 51 A CA 2.384 54.517 52.037 0.160 0.000 1.106 51 A CB -1.993 17.175 19.000 0.281 0.000 1.453 51 A HN 2.038 nan 8.150 nan 0.000 0.714 52 S N -0.580 115.128 115.700 0.014 0.000 2.780 52 S HA 0.337 4.807 4.470 -0.000 0.000 0.248 52 S C 0.183 174.688 174.600 -0.157 0.000 1.036 52 S CA 0.573 58.751 58.200 -0.036 0.000 1.061 52 S CB 0.818 64.012 63.200 -0.011 0.000 1.037 52 S HN 0.803 nan 8.310 nan 0.000 0.584 53 T N 3.232 117.578 114.554 -0.348 0.000 2.744 53 T HA 0.453 4.803 4.350 -0.000 0.000 0.291 53 T C -0.036 174.302 174.700 -0.603 0.000 0.957 53 T CA -0.285 61.480 62.100 -0.557 0.000 1.002 53 T CB 0.769 69.089 68.868 -0.913 0.000 0.919 53 T HN 0.188 nan 8.240 nan 0.000 0.468 54 L N 2.948 123.991 121.223 -0.300 0.000 2.380 54 L HA 0.336 4.676 4.340 -0.000 0.000 0.273 54 L C 0.899 177.728 176.870 -0.068 0.000 1.138 54 L CA -0.675 54.075 54.840 -0.150 0.000 0.832 54 L CB 0.619 42.651 42.059 -0.044 0.000 1.124 54 L HN 0.614 nan 8.230 nan 0.000 0.454 55 E N 2.153 122.389 120.200 0.060 0.000 2.392 55 E HA 0.079 4.429 4.350 -0.000 0.000 0.259 55 E C -0.544 176.124 176.600 0.113 0.000 1.108 55 E CA -0.249 56.281 56.400 0.216 0.000 0.916 55 E CB 0.902 30.714 29.700 0.187 0.000 0.989 55 E HN 0.470 nan 8.360 nan 0.000 0.432 56 S N 1.751 117.522 115.700 0.117 0.000 2.537 56 S HA 0.396 4.866 4.470 -0.000 0.000 0.286 56 S C 1.011 175.644 174.600 0.055 0.000 1.299 56 S CA 0.475 58.719 58.200 0.075 0.000 1.067 56 S CB 0.343 63.583 63.200 0.067 0.000 0.864 56 S HN 0.909 nan 8.310 nan 0.000 0.494 57 G N 2.139 110.967 108.800 0.047 0.000 2.241 57 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 57 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 57 G C 0.100 175.026 174.900 0.044 0.000 0.998 57 G CA -0.346 44.779 45.100 0.042 0.000 0.621 57 G HN 0.580 nan 8.290 nan 0.000 0.519 58 I N 3.453 124.046 120.570 0.039 0.000 2.441 58 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 58 I C -1.234 174.944 176.117 0.102 0.000 1.049 58 I CA -2.724 58.598 61.300 0.036 0.000 1.381 58 I CB 0.334 38.312 38.000 -0.035 0.000 1.409 58 I HN 0.034 nan 8.210 nan 0.000 0.523 59 P HA 0.145 nan 4.420 nan 0.000 0.274 59 P C 0.307 177.722 177.300 0.191 0.000 1.231 59 P CA -0.418 62.782 63.100 0.168 0.000 0.790 59 P CB 0.900 32.698 31.700 0.165 0.000 0.951 60 A N 3.019 125.896 122.820 0.095 0.000 2.234 60 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 60 A C 2.040 179.640 177.584 0.026 0.000 1.167 60 A CA 0.938 53.011 52.037 0.060 0.000 0.698 60 A CB -0.860 18.157 19.000 0.027 0.000 0.779 60 A HN 0.525 nan 8.150 nan 0.000 0.475 61 R N -1.605 118.886 120.500 -0.015 0.000 2.189 61 R HA -0.005 4.335 4.340 -0.000 0.000 0.223 61 R C -0.548 175.562 176.300 -0.317 0.000 1.092 61 R CA 0.399 56.384 56.100 -0.191 0.000 0.989 61 R CB -0.160 29.950 30.300 -0.318 0.000 0.876 61 R HN 0.514 nan 8.270 nan 0.000 0.457 62 F N 0.741 120.657 119.950 -0.057 0.000 2.404 62 F HA 0.189 4.716 4.527 -0.000 0.000 0.345 62 F C 0.535 176.272 175.800 -0.105 0.000 1.110 62 F CA -0.517 57.423 58.000 -0.099 0.000 1.130 62 F CB 1.556 40.507 39.000 -0.083 0.000 1.129 62 F HN -0.154 nan 8.300 nan 0.000 0.500 63 S N 1.591 117.299 115.700 0.013 0.000 2.548 63 S HA 0.885 5.355 4.470 -0.000 0.000 0.276 63 S C -0.690 173.858 174.600 -0.086 0.000 1.129 63 S CA -0.815 57.366 58.200 -0.031 0.000 0.931 63 S CB 1.665 64.838 63.200 -0.045 0.000 1.068 63 S HN 0.927 nan 8.310 nan 0.000 0.480 64 G N 1.706 110.472 108.800 -0.058 0.000 2.495 64 G HA2 0.799 4.759 3.960 -0.000 0.000 0.318 64 G HA3 0.799 4.759 3.960 -0.000 0.000 0.318 64 G C -0.870 174.060 174.900 0.051 0.000 1.257 64 G CA -1.165 43.915 45.100 -0.033 0.000 0.962 64 G HN 1.014 nan 8.290 nan 0.000 0.483 65 R N 0.178 120.745 120.500 0.112 0.000 2.734 65 R HA 0.891 5.231 4.340 -0.000 0.000 0.271 65 R C -0.158 176.230 176.300 0.146 0.000 1.021 65 R CA -0.581 55.580 56.100 0.102 0.000 0.893 65 R CB 1.669 31.983 30.300 0.022 0.000 1.244 65 R HN 1.849 nan 8.270 nan 0.000 0.464 66 G N -0.004 108.818 108.800 0.037 0.000 2.347 66 G HA2 0.328 4.288 3.960 -0.000 0.000 0.477 66 G HA3 0.328 4.288 3.960 -0.000 0.000 0.477 66 G C -1.242 173.464 174.900 -0.324 0.000 1.349 66 G CA -0.371 44.601 45.100 -0.213 0.000 1.000 66 G HN 1.390 nan 8.290 nan 0.000 0.605 67 S N -1.530 113.757 115.700 -0.688 0.000 2.595 67 S HA 0.926 5.396 4.470 -0.000 0.000 0.270 67 S C 1.029 175.377 174.600 -0.420 0.000 1.145 67 S CA 0.741 58.715 58.200 -0.376 0.000 0.825 67 S CB 1.194 64.336 63.200 -0.096 0.000 1.107 67 S HN 3.083 nan 8.310 nan 0.000 0.461 68 G N 1.570 110.336 108.800 -0.056 0.000 2.889 68 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.308 68 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.308 68 G C 0.921 175.866 174.900 0.074 0.000 1.248 68 G CA 1.666 46.768 45.100 0.004 0.000 0.982 68 G HN 2.285 nan 8.290 nan 0.000 0.571 69 T N -2.393 112.140 114.554 -0.034 0.000 2.959 69 T HA 0.426 4.776 4.350 -0.000 0.000 0.254 69 T C -0.016 174.707 174.700 0.038 0.000 1.003 69 T CA 1.051 63.203 62.100 0.087 0.000 0.950 69 T CB 0.701 69.596 68.868 0.044 0.000 1.090 69 T HN 0.425 nan 8.240 nan 0.000 0.503 70 D N 1.244 121.478 120.400 -0.278 0.000 2.303 70 D HA 0.618 5.258 4.640 -0.000 0.000 0.236 70 D C -1.202 174.763 176.300 -0.559 0.000 1.068 70 D CA -0.336 53.525 54.000 -0.232 0.000 0.830 70 D CB 1.063 41.779 40.800 -0.141 0.000 1.109 70 D HN 0.244 nan 8.370 nan 0.000 0.496 71 F N 0.227 120.260 119.950 0.140 0.000 2.588 71 F HA 0.567 5.094 4.527 -0.000 0.000 0.314 71 F C 0.530 176.523 175.800 0.321 0.000 1.069 71 F CA -0.786 57.353 58.000 0.232 0.000 0.931 71 F CB 2.251 41.419 39.000 0.279 0.000 1.260 71 F HN 0.047 nan 8.300 nan 0.000 0.465 72 T N 0.239 115.057 114.554 0.441 0.000 2.909 72 T HA 0.720 5.070 4.350 -0.000 0.000 0.299 72 T C -1.717 172.936 174.700 -0.077 0.000 1.073 72 T CA -0.761 61.464 62.100 0.208 0.000 0.999 72 T CB 1.923 70.827 68.868 0.060 0.000 1.098 72 T HN 0.587 nan 8.240 nan 0.000 0.477 73 L N 2.068 123.003 121.223 -0.480 0.000 2.341 73 L HA 0.686 5.026 4.340 -0.000 0.000 0.278 73 L C -1.157 175.462 176.870 -0.418 0.000 1.005 73 L CA -0.526 53.836 54.840 -0.798 0.000 0.818 73 L CB 1.449 42.596 42.059 -1.520 0.000 1.259 73 L HN 0.780 nan 8.230 nan 0.000 0.418 74 N N 5.986 124.510 118.700 -0.294 0.000 2.238 74 N HA 0.589 5.329 4.740 -0.000 0.000 0.302 74 N C -1.376 173.987 175.510 -0.245 0.000 1.072 74 N CA -0.327 52.592 53.050 -0.218 0.000 0.792 74 N CB 2.574 40.972 38.487 -0.149 0.000 1.425 74 N HN 0.528 nan 8.380 nan 0.000 0.478 75 I N 1.491 121.897 120.570 -0.274 0.000 2.468 75 I HA 0.271 4.441 4.170 -0.000 0.000 0.285 75 I C -0.746 175.241 176.117 -0.217 0.000 1.039 75 I CA -0.514 60.532 61.300 -0.423 0.000 1.074 75 I CB 1.707 39.380 38.000 -0.545 0.000 1.228 75 I HN 0.377 nan 8.210 nan 0.000 0.436 76 H N 7.686 126.569 119.070 -0.311 0.000 3.179 76 H HA 0.375 4.931 4.556 -0.000 0.000 0.331 76 H C -3.062 172.157 175.328 -0.182 0.000 1.013 76 H CA -1.183 54.742 56.048 -0.205 0.000 1.430 76 H CB 2.961 32.633 29.762 -0.151 0.000 1.895 76 H HN 0.343 nan 8.280 nan 0.000 0.468 77 P HA 0.181 nan 4.420 nan 0.000 0.284 77 P C -0.285 176.816 177.300 -0.332 0.000 1.258 77 P CA -0.598 62.141 63.100 -0.601 0.000 0.824 77 P CB 2.181 33.563 31.700 -0.529 0.000 1.038 78 V N 2.731 122.497 119.914 -0.246 0.000 2.637 78 V HA 0.079 4.199 4.120 -0.000 0.000 0.296 78 V C 0.919 176.935 176.094 -0.129 0.000 1.046 78 V CA 0.418 62.612 62.300 -0.177 0.000 1.066 78 V CB 0.029 31.786 31.823 -0.110 0.000 0.968 78 V HN 0.559 nan 8.190 nan 0.000 0.483 79 E N 2.793 122.938 120.200 -0.091 0.000 2.320 79 E HA 0.308 4.658 4.350 -0.000 0.000 0.264 79 E C 0.629 177.225 176.600 -0.006 0.000 0.923 79 E CA -0.727 55.644 56.400 -0.049 0.000 0.796 79 E CB 1.924 31.602 29.700 -0.036 0.000 1.262 79 E HN 0.663 nan 8.360 nan 0.000 0.428 80 E N 1.062 121.260 120.200 -0.003 0.000 2.070 80 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 80 E C 1.491 178.113 176.600 0.035 0.000 1.004 80 E CA 1.739 58.144 56.400 0.008 0.000 0.805 80 E CB 0.140 29.839 29.700 -0.001 0.000 0.744 80 E HN 0.515 nan 8.360 nan 0.000 0.451 81 E N 0.081 120.309 120.200 0.048 0.000 2.472 81 E HA -0.181 4.169 4.350 -0.000 0.000 0.200 81 E C 0.600 177.278 176.600 0.131 0.000 1.046 81 E CA 0.896 57.341 56.400 0.075 0.000 0.871 81 E CB 0.070 29.816 29.700 0.076 0.000 0.806 81 E HN 0.229 nan 8.360 nan 0.000 0.533 82 D N 1.473 121.964 120.400 0.151 0.000 2.348 82 D HA 0.088 4.728 4.640 -0.000 0.000 0.211 82 D C 0.393 176.866 176.300 0.287 0.000 0.998 82 D CA 0.509 54.672 54.000 0.272 0.000 0.873 82 D CB 0.164 41.087 40.800 0.206 0.000 0.925 82 D HN 0.283 nan 8.370 nan 0.000 0.524 83 A N 0.787 123.705 122.820 0.164 0.000 2.515 83 A HA 0.475 4.795 4.320 -0.000 0.000 0.263 83 A C 0.450 178.096 177.584 0.103 0.000 1.096 83 A CA 0.553 52.673 52.037 0.138 0.000 0.769 83 A CB -0.101 18.944 19.000 0.075 0.000 1.040 83 A HN 0.224 nan 8.150 nan 0.000 0.505 84 A N 2.321 125.197 122.820 0.093 0.000 2.456 84 A HA 0.693 5.013 4.320 -0.000 0.000 0.294 84 A C -0.300 177.177 177.584 -0.177 0.000 1.057 84 A CA -0.347 51.627 52.037 -0.105 0.000 0.623 84 A CB 0.110 18.933 19.000 -0.295 0.000 1.338 84 A HN 0.941 nan 8.150 nan 0.000 0.464 85 T N 0.971 115.342 114.554 -0.305 0.000 2.829 85 T HA 0.640 4.990 4.350 -0.000 0.000 0.282 85 T C -1.334 173.002 174.700 -0.606 0.000 0.990 85 T CA 0.329 62.228 62.100 -0.334 0.000 1.028 85 T CB 0.325 69.013 68.868 -0.301 0.000 0.951 85 T HN 0.361 nan 8.240 nan 0.000 0.460 86 Y N 1.561 121.711 120.300 -0.249 0.000 2.393 86 Y HA 0.568 5.118 4.550 -0.000 0.000 0.341 86 Y C -0.647 175.188 175.900 -0.109 0.000 0.988 86 Y CA -1.020 57.059 58.100 -0.035 0.000 1.078 86 Y CB 1.377 39.923 38.460 0.143 0.000 1.203 86 Y HN 0.585 nan 8.280 nan 0.000 0.453 87 Y N 1.292 121.902 120.300 0.517 0.000 2.462 87 Y HA 0.558 5.108 4.550 -0.000 0.000 0.346 87 Y C -0.078 175.997 175.900 0.292 0.000 0.976 87 Y CA -1.543 56.795 58.100 0.398 0.000 1.044 87 Y CB 1.336 40.008 38.460 0.352 0.000 1.230 87 Y HN 0.720 nan 8.280 nan 0.000 0.455 88 c N 1.580 120.194 118.600 0.024 0.000 2.364 88 c HA 0.807 5.377 4.570 -0.000 0.000 0.356 88 c C -0.541 173.424 174.090 -0.208 0.000 1.201 88 c CA -0.616 55.326 56.329 -0.646 0.000 2.227 88 c CB 1.351 43.115 42.510 -1.244 0.000 2.387 88 c HN 0.854 nan 8.230 nan 0.000 0.546 89 Q N 1.792 121.400 119.800 -0.320 0.000 2.268 89 Q HA 0.389 4.729 4.340 -0.000 0.000 0.266 89 Q C -1.552 174.250 176.000 -0.331 0.000 1.006 89 Q CA 0.027 55.611 55.803 -0.364 0.000 0.824 89 Q CB 2.282 30.762 28.738 -0.430 0.000 1.306 89 Q HN 1.014 nan 8.270 nan 0.000 0.424 90 Q N 1.003 120.625 119.800 -0.297 0.000 2.241 90 Q HA 0.577 4.917 4.340 -0.000 0.000 0.254 90 Q C -0.748 175.183 176.000 -0.114 0.000 0.917 90 Q CA -0.277 55.421 55.803 -0.175 0.000 0.919 90 Q CB 1.898 30.558 28.738 -0.130 0.000 1.237 90 Q HN 0.393 nan 8.270 nan 0.000 0.434 91 S N 0.963 116.670 115.700 0.012 0.000 2.664 91 S HA 0.067 4.537 4.470 -0.000 0.000 0.245 91 S C 0.322 174.885 174.600 -0.062 0.000 1.019 91 S CA -0.228 57.984 58.200 0.020 0.000 0.996 91 S CB -0.330 62.951 63.200 0.135 0.000 0.878 91 S HN 0.846 nan 8.310 nan 0.000 0.493 92 H N 2.854 121.829 119.070 -0.159 0.000 2.428 92 H HA 0.065 4.621 4.556 -0.000 0.000 0.296 92 H C 0.668 175.775 175.328 -0.369 0.000 1.062 92 H CA 1.722 57.554 56.048 -0.360 0.000 1.350 92 H CB 0.381 30.063 29.762 -0.134 0.000 1.403 92 H HN 0.613 nan 8.280 nan 0.000 0.533 93 E N -1.227 118.884 120.200 -0.148 0.000 2.437 93 E HA 0.220 4.570 4.350 -0.000 0.000 0.280 93 E C -1.535 174.995 176.600 -0.115 0.000 1.044 93 E CA -1.130 55.167 56.400 -0.171 0.000 0.826 93 E CB 1.224 30.879 29.700 -0.075 0.000 1.358 93 E HN -0.048 nan 8.360 nan 0.000 0.459 94 D N 2.037 122.371 120.400 -0.110 0.000 2.177 94 D HA 0.353 4.993 4.640 -0.000 0.000 0.247 94 D C -2.020 174.244 176.300 -0.059 0.000 1.063 94 D CA -1.241 52.711 54.000 -0.080 0.000 0.867 94 D CB 1.319 42.072 40.800 -0.077 0.000 1.168 94 D HN 0.289 nan 8.370 nan 0.000 0.445 95 P HA 0.198 nan 4.420 nan 0.000 0.275 95 P C -0.179 177.087 177.300 -0.057 0.000 1.227 95 P CA -0.406 62.669 63.100 -0.042 0.000 0.781 95 P CB 0.961 32.646 31.700 -0.024 0.000 0.906 96 L N 2.446 123.625 121.223 -0.072 0.000 2.416 96 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 96 L C 1.130 177.920 176.870 -0.133 0.000 1.161 96 L CA 0.279 55.042 54.840 -0.129 0.000 0.845 96 L CB 0.145 42.113 42.059 -0.152 0.000 1.119 96 L HN 0.548 nan 8.230 nan 0.000 0.464 97 T N -0.959 113.477 114.554 -0.198 0.000 2.906 97 T HA 0.698 5.048 4.350 -0.000 0.000 0.295 97 T C -0.678 173.866 174.700 -0.260 0.000 1.075 97 T CA -0.741 61.291 62.100 -0.113 0.000 1.005 97 T CB 1.701 70.546 68.868 -0.039 0.000 1.136 97 T HN 0.137 nan 8.240 nan 0.000 0.498 98 F N -0.116 119.802 119.950 -0.054 0.000 2.556 98 F HA 0.733 5.260 4.527 -0.000 0.000 0.327 98 F C 1.119 176.921 175.800 0.004 0.000 1.059 98 F CA -0.660 57.314 58.000 -0.043 0.000 0.953 98 F CB 1.803 40.739 39.000 -0.108 0.000 1.227 98 F HN 1.005 nan 8.300 nan 0.000 0.478 99 G N -0.120 108.840 108.800 0.267 0.000 2.562 99 G HA2 0.443 4.403 3.960 -0.000 0.000 0.275 99 G HA3 0.443 4.403 3.960 -0.000 0.000 0.275 99 G C 0.549 175.623 174.900 0.292 0.000 1.196 99 G CA -0.167 45.057 45.100 0.206 0.000 0.908 99 G HN 0.879 nan 8.290 nan 0.000 0.524 100 A N -0.910 122.040 122.820 0.217 0.000 2.066 100 A HA 0.499 4.819 4.320 -0.000 0.000 0.218 100 A C 1.484 179.241 177.584 0.288 0.000 1.157 100 A CA 1.603 53.769 52.037 0.215 0.000 0.670 100 A CB -0.808 18.269 19.000 0.129 0.000 0.804 100 A HN 2.547 nan 8.150 nan 0.000 0.453 101 G N -2.677 106.268 108.800 0.242 0.000 2.674 101 G HA2 0.179 4.139 3.960 -0.000 0.000 0.686 101 G HA3 0.179 4.139 3.960 -0.000 0.000 0.686 101 G C -0.570 174.332 174.900 0.003 0.000 1.195 101 G CA -0.381 44.709 45.100 -0.017 0.000 0.776 101 G HN 0.584 nan 8.290 nan 0.000 0.654 102 T N 3.110 117.663 114.554 -0.002 0.000 2.809 102 T HA 0.524 4.874 4.350 -0.000 0.000 0.284 102 T C 0.085 174.831 174.700 0.077 0.000 0.992 102 T CA -0.652 61.496 62.100 0.080 0.000 0.957 102 T CB 1.632 70.593 68.868 0.156 0.000 0.942 102 T HN 0.558 nan 8.240 nan 0.000 0.439 103 K N 3.392 123.829 120.400 0.061 0.000 2.276 103 K HA 0.322 4.642 4.320 -0.000 0.000 0.285 103 K C -0.828 175.851 176.600 0.132 0.000 1.062 103 K CA -0.816 55.516 56.287 0.076 0.000 0.918 103 K CB 0.770 33.301 32.500 0.052 0.000 1.055 103 K HN 0.434 nan 8.250 nan 0.000 0.477 104 L N 5.484 126.824 121.223 0.196 0.000 2.255 104 L HA 0.244 4.584 4.340 -0.000 0.000 0.289 104 L C -0.150 176.814 176.870 0.157 0.000 1.046 104 L CA 0.117 55.071 54.840 0.191 0.000 0.816 104 L CB 0.562 42.795 42.059 0.289 0.000 1.197 104 L HN 0.638 nan 8.230 nan 0.000 0.427 105 E N 4.619 124.905 120.200 0.144 0.000 2.263 105 E HA 0.581 4.931 4.350 -0.000 0.000 0.264 105 E C -1.302 175.382 176.600 0.139 0.000 0.923 105 E CA -0.992 55.502 56.400 0.157 0.000 0.802 105 E CB 1.575 31.415 29.700 0.233 0.000 1.228 105 E HN 0.504 nan 8.360 nan 0.000 0.417 106 L N 1.780 123.068 121.223 0.109 0.000 2.326 106 L HA 0.364 4.704 4.340 -0.000 0.000 0.278 106 L C 0.342 177.242 176.870 0.049 0.000 1.092 106 L CA -0.803 54.070 54.840 0.054 0.000 0.810 106 L CB 0.823 42.880 42.059 -0.003 0.000 1.153 106 L HN 0.578 nan 8.230 nan 0.000 0.439 107 K N 3.728 124.140 120.400 0.020 0.000 2.249 107 K HA 0.444 4.764 4.320 -0.000 0.000 0.280 107 K C -0.418 176.041 176.600 -0.235 0.000 1.033 107 K CA -0.403 55.868 56.287 -0.027 0.000 0.946 107 K CB 0.799 33.328 32.500 0.048 0.000 1.005 107 K HN 0.697 nan 8.250 nan 0.000 0.469 108 R N 1.642 121.810 120.500 -0.553 0.000 2.810 108 R HA 0.620 4.960 4.340 -0.000 0.000 0.266 108 R C -1.356 174.725 176.300 -0.365 0.000 1.061 108 R CA -1.100 54.724 56.100 -0.459 0.000 0.943 108 R CB 0.645 30.636 30.300 -0.515 0.000 1.237 108 R HN 0.468 nan 8.270 nan 0.000 0.459 109 A N 0.992 123.710 122.820 -0.170 0.000 2.462 109 A HA 0.196 4.516 4.320 -0.000 0.000 0.243 109 A C -0.551 177.086 177.584 0.089 0.000 1.076 109 A CA -0.217 51.808 52.037 -0.020 0.000 0.773 109 A CB -0.136 18.863 19.000 -0.001 0.000 1.010 109 A HN 0.654 nan 8.150 nan 0.000 0.493 110 D N 0.538 121.057 120.400 0.198 0.000 2.472 110 D HA 0.407 5.047 4.640 -0.000 0.000 0.237 110 D C 0.141 176.596 176.300 0.259 0.000 1.141 110 D CA 1.489 55.679 54.000 0.316 0.000 0.875 110 D CB 0.874 41.816 40.800 0.238 0.000 1.192 110 D HN 0.738 nan 8.370 nan 0.000 0.450 111 A N 1.101 124.123 122.820 0.338 0.000 2.398 111 A HA 0.666 4.986 4.320 -0.000 0.000 0.301 111 A C -0.420 177.318 177.584 0.256 0.000 1.041 111 A CA -0.695 51.490 52.037 0.247 0.000 0.711 111 A CB 1.483 20.612 19.000 0.215 0.000 1.240 111 A HN 0.539 nan 8.150 nan 0.000 0.420 112 A N 3.815 126.738 122.820 0.171 0.000 2.371 112 A HA 0.736 5.056 4.320 -0.000 0.000 0.257 112 A C -2.228 175.386 177.584 0.051 0.000 1.089 112 A CA -1.335 50.759 52.037 0.096 0.000 0.794 112 A CB -0.244 18.810 19.000 0.089 0.000 1.029 112 A HN 0.613 nan 8.150 nan 0.000 0.488 113 P HA 0.174 nan 4.420 nan 0.000 0.275 113 P C -0.500 176.819 177.300 0.032 0.000 1.228 113 P CA 0.041 63.154 63.100 0.022 0.000 0.786 113 P CB 0.706 32.265 31.700 -0.234 0.000 0.927 114 T N 2.348 116.953 114.554 0.085 0.000 2.747 114 T HA 0.253 4.603 4.350 -0.000 0.000 0.301 114 T C 0.224 174.969 174.700 0.076 0.000 0.952 114 T CA -0.233 61.908 62.100 0.067 0.000 0.983 114 T CB -0.082 68.833 68.868 0.079 0.000 0.930 114 T HN 0.087 nan 8.240 nan 0.000 0.494 115 V N 3.905 123.839 119.914 0.033 0.000 2.465 115 V HA 0.518 4.638 4.120 -0.000 0.000 0.279 115 V C 0.248 176.357 176.094 0.025 0.000 1.045 115 V CA -0.510 61.804 62.300 0.023 0.000 0.938 115 V CB 1.543 33.337 31.823 -0.048 0.000 0.986 115 V HN 0.870 nan 8.190 nan 0.000 0.467 116 S N 4.980 120.719 115.700 0.066 0.000 2.571 116 S HA 0.668 5.138 4.470 -0.000 0.000 0.284 116 S C -0.649 173.887 174.600 -0.106 0.000 1.128 116 S CA -0.403 57.779 58.200 -0.029 0.000 0.970 116 S CB 1.884 65.160 63.200 0.127 0.000 1.039 116 S HN 0.671 nan 8.310 nan 0.000 0.485 117 I N 2.640 123.046 120.570 -0.274 0.000 2.562 117 I HA 0.677 4.847 4.170 -0.000 0.000 0.301 117 I C -1.857 174.012 176.117 -0.413 0.000 1.003 117 I CA -1.071 60.151 61.300 -0.130 0.000 1.127 117 I CB 0.999 39.050 38.000 0.084 0.000 1.304 117 I HN 0.565 nan 8.210 nan 0.000 0.446 118 F N 6.570 126.512 119.950 -0.013 0.000 2.539 118 F HA 0.540 5.067 4.527 -0.000 0.000 0.318 118 F C -2.336 173.282 175.800 -0.303 0.000 1.135 118 F CA -2.019 55.885 58.000 -0.159 0.000 0.915 118 F CB 1.486 40.406 39.000 -0.134 0.000 1.176 118 F HN 0.246 nan 8.300 nan 0.000 0.440 119 P HA 0.246 nan 4.420 nan 0.000 0.274 119 P C -2.596 174.524 177.300 -0.299 0.000 1.246 119 P CA -1.230 61.458 63.100 -0.686 0.000 0.795 119 P CB 0.222 31.402 31.700 -0.865 0.000 1.006 120 P HA 0.053 nan 4.420 nan 0.000 0.268 120 P C -0.157 177.026 177.300 -0.196 0.000 1.205 120 P CA 0.062 62.976 63.100 -0.310 0.000 0.771 120 P CB 0.215 31.602 31.700 -0.521 0.000 0.858 121 S N 0.697 116.312 115.700 -0.141 0.000 2.603 121 S HA 0.098 4.568 4.470 -0.000 0.000 0.268 121 S C 1.375 175.928 174.600 -0.079 0.000 1.317 121 S CA 0.176 58.322 58.200 -0.090 0.000 1.012 121 S CB 0.382 63.538 63.200 -0.073 0.000 0.926 121 S HN 0.457 nan 8.310 nan 0.000 0.539 122 S N 0.789 116.461 115.700 -0.047 0.000 2.402 122 S HA -0.131 4.339 4.470 -0.000 0.000 0.229 122 S C 1.380 175.961 174.600 -0.032 0.000 1.021 122 S CA 0.951 59.133 58.200 -0.029 0.000 0.974 122 S CB -0.780 62.413 63.200 -0.011 0.000 0.800 122 S HN 0.838 nan 8.310 nan 0.000 0.484 123 E N 1.115 121.293 120.200 -0.036 0.000 2.153 123 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 123 E C 2.270 178.845 176.600 -0.042 0.000 0.988 123 E CA 1.199 57.579 56.400 -0.034 0.000 0.811 123 E CB -0.161 29.519 29.700 -0.033 0.000 0.746 123 E HN 0.756 nan 8.360 nan 0.000 0.466 124 Q N 0.674 120.437 119.800 -0.061 0.000 2.123 124 Q HA -0.068 4.272 4.340 -0.000 0.000 0.196 124 Q C 2.286 178.245 176.000 -0.067 0.000 0.958 124 Q CA 0.383 56.143 55.803 -0.071 0.000 0.841 124 Q CB 0.131 28.809 28.738 -0.101 0.000 0.915 124 Q HN 0.246 nan 8.270 nan 0.000 0.455 125 L N 0.918 122.097 121.223 -0.073 0.000 2.042 125 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 125 L C 2.598 179.461 176.870 -0.012 0.000 1.076 125 L CA 1.828 56.641 54.840 -0.045 0.000 0.749 125 L CB -0.675 41.370 42.059 -0.024 0.000 0.893 125 L HN 0.442 nan 8.230 nan 0.000 0.432 126 T N -4.955 109.592 114.554 -0.012 0.000 3.051 126 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 126 T C 1.558 176.254 174.700 -0.007 0.000 1.127 126 T CA 1.156 63.254 62.100 -0.003 0.000 1.107 126 T CB -0.156 68.710 68.868 -0.004 0.000 0.898 126 T HN 0.193 nan 8.240 nan 0.000 0.517 127 S N 0.222 115.913 115.700 -0.015 0.000 2.556 127 S HA 0.497 4.967 4.470 -0.000 0.000 0.216 127 S C 1.725 176.317 174.600 -0.013 0.000 0.970 127 S CA 0.042 58.232 58.200 -0.016 0.000 0.912 127 S CB 0.203 63.389 63.200 -0.023 0.000 0.790 127 S HN 0.912 nan 8.310 nan 0.000 0.504 128 G N 0.991 109.785 108.800 -0.010 0.000 2.175 128 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.244 128 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.244 128 G C 0.213 175.106 174.900 -0.013 0.000 0.982 128 G CA -0.316 44.783 45.100 -0.003 0.000 0.641 128 G HN 0.834 nan 8.290 nan 0.000 0.527 129 G N -0.888 107.890 108.800 -0.037 0.000 2.489 129 G HA2 0.880 4.840 3.960 -0.000 0.000 0.327 129 G HA3 0.880 4.840 3.960 -0.000 0.000 0.327 129 G C -0.396 174.436 174.900 -0.113 0.000 1.189 129 G CA -0.114 44.950 45.100 -0.060 0.000 0.962 129 G HN 1.675 nan 8.290 nan 0.000 0.486 130 A N 0.535 123.263 122.820 -0.154 0.000 2.611 130 A HA 0.674 4.994 4.320 -0.000 0.000 0.282 130 A C -0.381 177.027 177.584 -0.294 0.000 1.114 130 A CA -0.442 51.411 52.037 -0.306 0.000 0.800 130 A CB 1.011 19.760 19.000 -0.418 0.000 1.325 130 A HN 0.708 nan 8.150 nan 0.000 0.411 131 S N 1.150 116.683 115.700 -0.279 0.000 2.437 131 S HA 0.609 5.079 4.470 -0.000 0.000 0.305 131 S C 0.087 174.533 174.600 -0.257 0.000 1.109 131 S CA -0.520 57.534 58.200 -0.244 0.000 1.099 131 S CB 1.444 64.536 63.200 -0.179 0.000 1.004 131 S HN 1.548 nan 8.310 nan 0.000 0.475 132 V N 1.806 121.562 119.914 -0.263 0.000 2.398 132 V HA 0.791 4.911 4.120 -0.000 0.000 0.286 132 V C -0.407 175.677 176.094 -0.017 0.000 1.026 132 V CA -0.613 61.618 62.300 -0.116 0.000 0.868 132 V CB 1.078 32.874 31.823 -0.046 0.000 0.982 132 V HN 0.515 nan 8.190 nan 0.000 0.443 133 V N 4.502 124.480 119.914 0.107 0.000 2.581 133 V HA 0.573 4.693 4.120 -0.000 0.000 0.303 133 V C -0.017 176.169 176.094 0.154 0.000 1.041 133 V CA -0.341 61.989 62.300 0.049 0.000 0.907 133 V CB 1.664 33.332 31.823 -0.259 0.000 0.994 133 V HN 1.185 nan 8.190 nan 0.000 0.442 134 c N 5.829 124.465 118.600 0.060 0.000 2.397 134 c HA 0.736 5.306 4.570 -0.000 0.000 0.325 134 c C -0.989 173.035 174.090 -0.110 0.000 1.201 134 c CA -0.655 55.659 56.329 -0.025 0.000 1.377 134 c CB -0.014 42.421 42.510 -0.124 0.000 2.038 134 c HN 0.669 nan 8.230 nan 0.000 0.457 135 F N 6.324 126.379 119.950 0.174 0.000 2.421 135 F HA 0.663 5.190 4.527 -0.000 0.000 0.337 135 F C 0.115 175.961 175.800 0.076 0.000 1.105 135 F CA -1.104 56.975 58.000 0.132 0.000 1.049 135 F CB 1.400 40.509 39.000 0.183 0.000 1.139 135 F HN 0.234 nan 8.300 nan 0.000 0.479 136 L N 4.629 126.020 121.223 0.279 0.000 2.401 136 L HA 0.394 4.734 4.340 -0.000 0.000 0.263 136 L C -0.783 176.295 176.870 0.347 0.000 1.004 136 L CA -0.435 54.504 54.840 0.166 0.000 0.881 136 L CB 0.651 42.697 42.059 -0.020 0.000 1.219 136 L HN 0.529 nan 8.230 nan 0.000 0.441 137 N N 2.071 120.942 118.700 0.286 0.000 2.430 137 N HA 0.290 5.030 4.740 -0.000 0.000 0.298 137 N C 0.051 175.715 175.510 0.257 0.000 1.130 137 N CA -0.600 52.600 53.050 0.252 0.000 0.894 137 N CB 1.133 39.691 38.487 0.120 0.000 1.209 137 N HN 0.359 nan 8.380 nan 0.000 0.503 138 N N -0.303 118.480 118.700 0.138 0.000 2.688 138 N HA -0.217 4.523 4.740 -0.000 0.000 0.258 138 N C -1.249 174.350 175.510 0.148 0.000 1.016 138 N CA 0.669 53.759 53.050 0.068 0.000 0.747 138 N CB -1.544 36.977 38.487 0.056 0.000 0.895 138 N HN 0.458 nan 8.380 nan 0.000 0.543 139 F N -1.995 118.021 119.950 0.109 0.000 2.575 139 F HA 0.857 5.384 4.527 -0.000 0.000 0.330 139 F C -0.285 175.691 175.800 0.293 0.000 1.056 139 F CA -1.530 56.517 58.000 0.078 0.000 0.964 139 F CB 1.311 40.191 39.000 -0.201 0.000 1.258 139 F HN 0.022 nan 8.300 nan 0.000 0.484 140 Y N 1.688 122.222 120.300 0.389 0.000 2.480 140 Y HA 0.484 5.034 4.550 -0.000 0.000 0.329 140 Y C -2.991 173.198 175.900 0.482 0.000 1.127 140 Y CA -2.306 56.028 58.100 0.391 0.000 1.037 140 Y CB 2.326 40.926 38.460 0.233 0.000 1.320 140 Y HN 0.510 nan 8.280 nan 0.000 0.446 141 P HA 0.115 nan 4.420 nan 0.000 0.275 141 P C 0.027 177.269 177.300 -0.097 0.000 1.266 141 P CA -0.155 62.549 63.100 -0.661 0.000 0.793 141 P CB 1.260 32.674 31.700 -0.476 0.000 1.074 142 K N 0.063 120.206 120.400 -0.428 0.000 2.160 142 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 142 K C 0.091 176.721 176.600 0.051 0.000 1.047 142 K CA 1.214 57.224 56.287 -0.462 0.000 0.930 142 K CB -0.340 31.559 32.500 -1.003 0.000 0.720 142 K HN 0.430 nan 8.250 nan 0.000 0.450 143 D N 1.382 121.778 120.400 -0.006 0.000 2.434 143 D HA 0.055 4.695 4.640 -0.000 0.000 0.252 143 D C -0.168 176.222 176.300 0.149 0.000 1.185 143 D CA 0.669 54.692 54.000 0.038 0.000 0.886 143 D CB 0.880 41.650 40.800 -0.049 0.000 1.148 143 D HN 0.251 nan 8.370 nan 0.000 0.483 144 I N 1.531 122.190 120.570 0.148 0.000 2.841 144 I HA 0.193 4.363 4.170 -0.000 0.000 0.298 144 I C -1.660 174.499 176.117 0.070 0.000 1.304 144 I CA -0.848 60.507 61.300 0.091 0.000 1.019 144 I CB 2.184 40.113 38.000 -0.119 0.000 1.282 144 I HN 0.079 nan 8.210 nan 0.000 0.432 145 N N 5.183 123.894 118.700 0.019 0.000 2.399 145 N HA 0.586 5.326 4.740 -0.000 0.000 0.280 145 N C -1.506 173.990 175.510 -0.023 0.000 1.008 145 N CA -0.411 52.653 53.050 0.023 0.000 0.894 145 N CB 2.418 40.911 38.487 0.010 0.000 1.273 145 N HN 0.177 nan 8.380 nan 0.000 0.486 146 V N 2.410 122.315 119.914 -0.015 0.000 2.495 146 V HA 0.542 4.662 4.120 -0.000 0.000 0.298 146 V C -0.346 175.712 176.094 -0.060 0.000 1.031 146 V CA -0.637 61.609 62.300 -0.089 0.000 0.871 146 V CB 1.593 33.345 31.823 -0.118 0.000 0.988 146 V HN 0.471 nan 8.190 nan 0.000 0.432 147 K N 2.792 123.115 120.400 -0.128 0.000 2.422 147 K HA 0.478 4.798 4.320 -0.000 0.000 0.251 147 K C -1.497 175.016 176.600 -0.144 0.000 0.933 147 K CA -0.417 55.837 56.287 -0.054 0.000 0.798 147 K CB 2.465 34.945 32.500 -0.033 0.000 1.238 147 K HN 0.624 nan 8.250 nan 0.000 0.428 148 W N 1.832 123.123 121.300 -0.016 0.000 2.520 148 W HA 0.424 5.084 4.660 -0.000 0.000 0.323 148 W C 0.170 176.665 176.519 -0.040 0.000 1.062 148 W CA -0.426 56.911 57.345 -0.014 0.000 1.215 148 W CB 1.398 30.862 29.460 0.006 0.000 1.340 148 W HN 0.156 nan 8.180 nan 0.000 0.516 149 K N 4.061 124.566 120.400 0.176 0.000 2.443 149 K HA 0.550 4.870 4.320 -0.000 0.000 0.252 149 K C -1.109 175.467 176.600 -0.041 0.000 0.933 149 K CA -0.790 55.517 56.287 0.034 0.000 0.792 149 K CB 2.098 34.580 32.500 -0.030 0.000 1.185 149 K HN 0.346 nan 8.250 nan 0.000 0.425 150 I N 2.802 123.276 120.570 -0.159 0.000 2.382 150 I HA 0.115 4.285 4.170 -0.000 0.000 0.286 150 I C -0.427 175.488 176.117 -0.337 0.000 1.002 150 I CA -0.456 60.601 61.300 -0.404 0.000 1.135 150 I CB 1.512 39.189 38.000 -0.538 0.000 1.288 150 I HN 0.668 nan 8.210 nan 0.000 0.448 151 D N 5.516 125.720 120.400 -0.327 0.000 2.708 151 D HA -0.204 4.436 4.640 -0.000 0.000 0.236 151 D C 1.161 177.387 176.300 -0.123 0.000 1.146 151 D CA 1.683 55.574 54.000 -0.182 0.000 0.662 151 D CB -0.809 39.935 40.800 -0.094 0.000 1.059 151 D HN 1.151 nan 8.370 nan 0.000 0.428 152 G N -1.665 107.062 108.800 -0.121 0.000 2.199 152 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 152 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 152 G C 0.370 175.230 174.900 -0.066 0.000 0.982 152 G CA 0.519 45.570 45.100 -0.081 0.000 0.632 152 G HN 0.585 nan 8.290 nan 0.000 0.529 153 S N 0.604 116.256 115.700 -0.079 0.000 2.472 153 S HA 0.532 5.002 4.470 -0.000 0.000 0.303 153 S C -0.050 174.524 174.600 -0.044 0.000 1.099 153 S CA -0.699 57.467 58.200 -0.057 0.000 1.077 153 S CB 1.936 65.100 63.200 -0.059 0.000 1.031 153 S HN 0.413 nan 8.310 nan 0.000 0.487 154 E N 1.413 121.603 120.200 -0.016 0.000 2.414 154 E HA 0.120 4.470 4.350 -0.000 0.000 0.263 154 E C -0.002 176.608 176.600 0.017 0.000 1.000 154 E CA 0.159 56.568 56.400 0.014 0.000 0.914 154 E CB 0.454 30.165 29.700 0.019 0.000 0.948 154 E HN 0.221 nan 8.360 nan 0.000 0.444 155 R N 2.196 122.731 120.500 0.057 0.000 2.480 155 R HA 0.128 4.468 4.340 -0.000 0.000 0.306 155 R C -0.136 176.205 176.300 0.068 0.000 0.958 155 R CA -0.003 56.119 56.100 0.037 0.000 0.861 155 R CB 0.833 31.143 30.300 0.016 0.000 1.171 155 R HN 0.516 nan 8.270 nan 0.000 0.445 156 Q N 1.501 121.323 119.800 0.038 0.000 2.322 156 Q HA 0.272 4.612 4.340 -0.000 0.000 0.250 156 Q C -0.215 175.796 176.000 0.018 0.000 0.853 156 Q CA -0.249 55.582 55.803 0.047 0.000 0.951 156 Q CB 0.598 29.366 28.738 0.050 0.000 1.114 156 Q HN 0.507 nan 8.270 nan 0.000 0.523 157 N N 0.514 119.214 118.700 0.000 0.000 2.513 157 N HA 0.101 4.841 4.740 -0.000 0.000 0.268 157 N C 0.651 176.136 175.510 -0.042 0.000 1.180 157 N CA 1.341 54.384 53.050 -0.011 0.000 0.948 157 N CB 1.242 39.725 38.487 -0.007 0.000 1.083 157 N HN 0.443 nan 8.380 nan 0.000 0.455 158 G N 0.805 109.577 108.800 -0.046 0.000 2.159 158 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.256 158 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.256 158 G C -0.191 174.630 174.900 -0.132 0.000 0.977 158 G CA 0.035 45.084 45.100 -0.084 0.000 0.652 158 G HN 0.469 nan 8.290 nan 0.000 0.531 159 V N 1.761 121.619 119.914 -0.093 0.000 2.370 159 V HA 0.633 4.753 4.120 -0.000 0.000 0.279 159 V C 0.528 176.609 176.094 -0.022 0.000 1.029 159 V CA -0.466 61.778 62.300 -0.093 0.000 0.870 159 V CB 1.561 33.383 31.823 -0.002 0.000 0.984 159 V HN 0.291 nan 8.190 nan 0.000 0.451 160 L N 5.580 126.782 121.223 -0.035 0.000 2.356 160 L HA 0.606 4.946 4.340 -0.000 0.000 0.277 160 L C -0.462 176.387 176.870 -0.035 0.000 0.996 160 L CA -0.511 54.322 54.840 -0.011 0.000 0.822 160 L CB 1.941 43.990 42.059 -0.016 0.000 1.256 160 L HN 0.577 nan 8.230 nan 0.000 0.413 161 N N 1.400 120.049 118.700 -0.085 0.000 2.430 161 N HA 0.502 5.242 4.740 -0.000 0.000 0.298 161 N C -1.001 174.286 175.510 -0.371 0.000 1.130 161 N CA -0.390 52.462 53.050 -0.329 0.000 0.894 161 N CB 2.345 40.461 38.487 -0.618 0.000 1.209 161 N HN 0.398 nan 8.380 nan 0.000 0.503 162 S N 0.498 115.923 115.700 -0.458 0.000 2.548 162 S HA 0.601 5.071 4.470 -0.000 0.000 0.276 162 S C -1.690 172.819 174.600 -0.152 0.000 1.129 162 S CA -0.737 57.386 58.200 -0.128 0.000 0.931 162 S CB 0.706 63.917 63.200 0.018 0.000 1.068 162 S HN 0.408 nan 8.310 nan 0.000 0.480 163 W N 2.667 124.047 121.300 0.134 0.000 2.706 163 W HA 0.405 5.065 4.660 0.000 0.000 0.346 163 W C 0.401 176.997 176.519 0.129 0.000 1.071 163 W CA -0.853 56.584 57.345 0.154 0.000 1.206 163 W CB 1.748 31.300 29.460 0.152 0.000 1.413 163 W HN 0.741 nan 8.180 nan 0.000 0.542 164 T N -1.483 113.285 114.554 0.356 0.000 2.881 164 T HA 0.231 4.581 4.350 -0.000 0.000 0.278 164 T C -0.472 174.373 174.700 0.241 0.000 0.982 164 T CA -0.479 61.750 62.100 0.216 0.000 0.989 164 T CB 2.104 71.040 68.868 0.115 0.000 1.058 164 T HN 0.196 nan 8.240 nan 0.000 0.529 165 D N -0.451 120.030 120.400 0.136 0.000 2.387 165 D HA 0.166 4.806 4.640 -0.000 0.000 0.251 165 D C 0.006 176.262 176.300 -0.075 0.000 1.141 165 D CA -0.512 53.559 54.000 0.119 0.000 0.987 165 D CB 1.012 41.857 40.800 0.074 0.000 1.116 165 D HN 0.687 nan 8.370 nan 0.000 0.491 166 Q N 1.119 120.758 119.800 -0.268 0.000 2.304 166 Q HA -0.063 4.277 4.340 -0.000 0.000 0.315 166 Q C -0.783 175.028 176.000 -0.315 0.000 1.075 166 Q CA 0.207 55.609 55.803 -0.669 0.000 0.988 166 Q CB 0.344 28.766 28.738 -0.525 0.000 1.146 166 Q HN 0.410 nan 8.270 nan 0.000 0.383 167 D N 1.507 121.725 120.400 -0.304 0.000 2.425 167 D HA -0.031 4.609 4.640 -0.000 0.000 0.247 167 D C 0.890 177.114 176.300 -0.128 0.000 1.147 167 D CA 0.635 54.536 54.000 -0.165 0.000 0.879 167 D CB 0.882 41.598 40.800 -0.141 0.000 1.179 167 D HN 0.614 nan 8.370 nan 0.000 0.456 168 S N 3.588 119.237 115.700 -0.084 0.000 2.423 168 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 168 S C 1.579 176.145 174.600 -0.057 0.000 1.014 168 S CA 0.511 58.674 58.200 -0.061 0.000 0.965 168 S CB -0.024 63.152 63.200 -0.039 0.000 0.785 168 S HN 0.382 nan 8.310 nan 0.000 0.495 169 K N 1.721 122.086 120.400 -0.058 0.000 2.099 169 K HA 0.043 4.363 4.320 -0.000 0.000 0.203 169 K C 1.405 177.969 176.600 -0.060 0.000 1.047 169 K CA 1.609 57.865 56.287 -0.051 0.000 0.963 169 K CB -0.424 32.051 32.500 -0.042 0.000 0.759 169 K HN 0.707 nan 8.250 nan 0.000 0.451 170 D N -1.575 118.782 120.400 -0.072 0.000 2.398 170 D HA 0.072 4.712 4.640 -0.000 0.000 0.210 170 D C -0.046 176.190 176.300 -0.107 0.000 1.094 170 D CA 0.044 53.998 54.000 -0.076 0.000 0.839 170 D CB 0.436 41.203 40.800 -0.056 0.000 0.963 170 D HN -0.129 nan 8.370 nan 0.000 0.506 171 S N -0.918 114.703 115.700 -0.131 0.000 3.490 171 S HA -0.179 4.291 4.470 -0.000 0.000 0.301 171 S C 0.550 175.048 174.600 -0.170 0.000 1.233 171 S CA 1.074 59.172 58.200 -0.170 0.000 0.914 171 S CB -2.560 60.536 63.200 -0.174 0.000 1.047 171 S HN 0.855 nan 8.310 nan 0.000 0.602 172 T N -1.426 113.029 114.554 -0.165 0.000 2.923 172 T HA 0.769 5.119 4.350 -0.000 0.000 0.281 172 T C -0.340 174.142 174.700 -0.365 0.000 0.995 172 T CA -0.627 61.413 62.100 -0.101 0.000 0.985 172 T CB 1.069 69.913 68.868 -0.040 0.000 1.114 172 T HN 0.154 nan 8.240 nan 0.000 0.548 173 Y N -0.753 119.341 120.300 -0.344 0.000 2.549 173 Y HA 0.674 5.223 4.550 -0.000 0.000 0.339 173 Y C 0.495 175.985 175.900 -0.683 0.000 1.053 173 Y CA -0.766 57.038 58.100 -0.494 0.000 1.105 173 Y CB 2.650 40.732 38.460 -0.629 0.000 1.258 173 Y HN 0.777 nan 8.280 nan 0.000 0.478 174 S N 2.402 118.039 115.700 -0.104 0.000 2.595 174 S HA 0.743 5.213 4.470 -0.000 0.000 0.281 174 S C -1.358 173.420 174.600 0.296 0.000 1.117 174 S CA -0.893 57.373 58.200 0.111 0.000 0.873 174 S CB 2.004 65.250 63.200 0.077 0.000 1.108 174 S HN 0.652 nan 8.310 nan 0.000 0.477 175 M N 1.697 121.516 119.600 0.366 0.000 2.470 175 M HA 0.632 5.112 4.480 -0.000 0.000 0.285 175 M C -1.690 174.702 176.300 0.153 0.000 1.213 175 M CA -0.300 55.102 55.300 0.171 0.000 0.901 175 M CB 2.111 34.789 32.600 0.129 0.000 1.718 175 M HN 0.609 nan 8.290 nan 0.000 0.469 176 S N 1.716 117.437 115.700 0.036 0.000 2.500 176 S HA 0.749 5.219 4.470 -0.000 0.000 0.301 176 S C -1.551 173.028 174.600 -0.035 0.000 1.092 176 S CA -0.434 57.846 58.200 0.133 0.000 1.030 176 S CB 1.852 65.187 63.200 0.224 0.000 1.031 176 S HN 0.730 nan 8.310 nan 0.000 0.483 177 S N 2.867 118.585 115.700 0.030 0.000 2.647 177 S HA 0.690 5.159 4.470 -0.000 0.000 0.300 177 S C -1.170 173.579 174.600 0.248 0.000 1.129 177 S CA -0.382 57.898 58.200 0.133 0.000 1.029 177 S CB 1.267 64.606 63.200 0.232 0.000 1.007 177 S HN 0.741 nan 8.310 nan 0.000 0.484 178 T N 4.782 119.387 114.554 0.085 0.000 2.824 178 T HA 0.507 4.857 4.350 -0.000 0.000 0.282 178 T C -1.142 173.372 174.700 -0.310 0.000 0.993 178 T CA -0.446 61.608 62.100 -0.076 0.000 0.967 178 T CB 1.238 70.050 68.868 -0.094 0.000 0.960 178 T HN 0.525 nan 8.240 nan 0.000 0.441 179 L N 3.713 124.549 121.223 -0.646 0.000 2.280 179 L HA 0.614 4.954 4.340 -0.000 0.000 0.287 179 L C -0.339 176.283 176.870 -0.414 0.000 1.023 179 L CA 0.123 54.519 54.840 -0.739 0.000 0.819 179 L CB 1.049 42.307 42.059 -1.335 0.000 1.212 179 L HN 0.586 nan 8.230 nan 0.000 0.420 180 T N 6.448 120.845 114.554 -0.261 0.000 2.794 180 T HA 0.739 5.089 4.350 -0.000 0.000 0.280 180 T C -0.291 174.338 174.700 -0.119 0.000 0.987 180 T CA -0.280 61.715 62.100 -0.175 0.000 0.993 180 T CB 0.982 69.775 68.868 -0.126 0.000 0.939 180 T HN 0.500 nan 8.240 nan 0.000 0.449 181 L N 1.515 122.685 121.223 -0.088 0.000 2.397 181 L HA 0.651 4.990 4.340 -0.000 0.000 0.251 181 L C 0.626 177.494 176.870 -0.003 0.000 1.064 181 L CA -1.336 53.496 54.840 -0.014 0.000 0.859 181 L CB 2.221 44.320 42.059 0.066 0.000 1.468 181 L HN 0.664 nan 8.230 nan 0.000 0.411 182 T N -3.332 111.245 114.554 0.038 0.000 2.874 182 T HA 0.206 4.556 4.350 -0.000 0.000 0.281 182 T C 0.748 175.497 174.700 0.082 0.000 0.994 182 T CA -0.523 61.599 62.100 0.036 0.000 1.015 182 T CB 1.553 70.445 68.868 0.040 0.000 1.028 182 T HN 0.715 nan 8.240 nan 0.000 0.523 183 K N 0.393 120.836 120.400 0.071 0.000 2.057 183 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 183 K C 1.486 178.183 176.600 0.163 0.000 1.049 183 K CA 1.812 58.177 56.287 0.130 0.000 0.931 183 K CB -0.335 32.215 32.500 0.082 0.000 0.714 183 K HN 0.629 nan 8.250 nan 0.000 0.440 184 D N 0.893 121.352 120.400 0.099 0.000 2.104 184 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 184 D C 1.818 178.169 176.300 0.085 0.000 0.994 184 D CA 1.313 55.357 54.000 0.073 0.000 0.830 184 D CB -0.136 40.691 40.800 0.045 0.000 0.959 184 D HN 0.399 nan 8.370 nan 0.000 0.452 185 E N -0.607 119.665 120.200 0.120 0.000 2.051 185 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 185 E C 2.079 178.839 176.600 0.267 0.000 0.991 185 E CA 0.638 57.138 56.400 0.167 0.000 0.799 185 E CB -0.163 29.643 29.700 0.177 0.000 0.748 185 E HN 0.290 nan 8.360 nan 0.000 0.449 186 Y N 1.891 122.287 120.300 0.160 0.000 2.165 186 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 186 Y C 1.587 177.623 175.900 0.226 0.000 1.155 186 Y CA 1.789 60.017 58.100 0.213 0.000 1.164 186 Y CB -0.013 38.490 38.460 0.072 0.000 0.978 186 Y HN 0.018 nan 8.280 nan 0.000 0.513 187 E N -0.441 119.752 120.200 -0.011 0.000 2.511 187 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 187 E C 1.867 178.387 176.600 -0.134 0.000 1.066 187 E CA 0.111 56.440 56.400 -0.117 0.000 0.871 187 E CB -0.027 29.667 29.700 -0.010 0.000 0.863 187 E HN 0.484 nan 8.360 nan 0.000 0.520 188 R N 0.097 120.491 120.500 -0.177 0.000 2.297 188 R HA 0.063 4.403 4.340 -0.000 0.000 0.197 188 R C 0.418 176.329 176.300 -0.649 0.000 0.943 188 R CA 0.438 56.309 56.100 -0.382 0.000 1.038 188 R CB 0.312 30.328 30.300 -0.474 0.000 0.957 188 R HN 0.147 nan 8.270 nan 0.000 0.484 189 H N -2.041 116.982 119.070 -0.078 0.000 2.834 189 H HA 0.178 4.734 4.556 -0.000 0.000 0.369 189 H C -0.078 175.163 175.328 -0.145 0.000 1.174 189 H CA -0.670 55.288 56.048 -0.150 0.000 1.165 189 H CB 2.045 31.654 29.762 -0.255 0.000 1.820 189 H HN -0.142 nan 8.280 nan 0.000 0.558 190 N N -0.378 118.277 118.700 -0.074 0.000 2.672 190 N HA -0.060 4.680 4.740 -0.000 0.000 0.229 190 N C -0.033 175.411 175.510 -0.110 0.000 1.043 190 N CA 0.208 53.230 53.050 -0.047 0.000 0.932 190 N CB 0.703 39.165 38.487 -0.041 0.000 1.500 190 N HN 0.327 nan 8.380 nan 0.000 0.445 191 S N -0.166 115.375 115.700 -0.265 0.000 2.452 191 S HA 0.354 4.824 4.470 -0.000 0.000 0.284 191 S C -1.534 172.714 174.600 -0.587 0.000 1.171 191 S CA -0.378 57.637 58.200 -0.309 0.000 1.064 191 S CB -0.184 62.895 63.200 -0.202 0.000 0.967 191 S HN 0.237 nan 8.310 nan 0.000 0.484 192 Y N 2.652 122.686 120.300 -0.444 0.000 2.331 192 Y HA 0.397 4.947 4.550 -0.000 0.000 0.334 192 Y C 0.452 176.203 175.900 -0.248 0.000 0.960 192 Y CA -0.642 57.243 58.100 -0.359 0.000 1.130 192 Y CB 2.243 40.325 38.460 -0.630 0.000 1.164 192 Y HN 0.471 nan 8.280 nan 0.000 0.458 193 T N 2.630 117.201 114.554 0.028 0.000 2.848 193 T HA 0.305 4.655 4.350 -0.000 0.000 0.285 193 T C -1.272 173.311 174.700 -0.195 0.000 0.995 193 T CA -0.562 61.501 62.100 -0.063 0.000 0.970 193 T CB 1.078 69.893 68.868 -0.088 0.000 0.976 193 T HN 0.722 nan 8.240 nan 0.000 0.441 194 c N 4.094 122.465 118.600 -0.382 0.000 2.281 194 c HA 0.638 5.208 4.570 -0.000 0.000 0.323 194 c C -0.044 173.796 174.090 -0.418 0.000 1.270 194 c CA -0.462 55.415 56.329 -0.754 0.000 1.559 194 c CB -0.779 41.235 42.510 -0.826 0.000 2.239 194 c HN 1.008 nan 8.230 nan 0.000 0.488 195 E N 3.981 123.959 120.200 -0.370 0.000 2.176 195 E HA 0.687 5.037 4.350 -0.000 0.000 0.267 195 E C -0.858 175.624 176.600 -0.198 0.000 0.893 195 E CA -0.298 55.970 56.400 -0.221 0.000 0.761 195 E CB 1.696 31.304 29.700 -0.153 0.000 1.133 195 E HN 0.906 nan 8.360 nan 0.000 0.409 196 A N 3.370 126.095 122.820 -0.159 0.000 2.343 196 A HA 0.558 4.878 4.320 -0.000 0.000 0.316 196 A C -0.630 176.904 177.584 -0.082 0.000 1.104 196 A CA -0.586 51.366 52.037 -0.141 0.000 0.768 196 A CB 1.844 20.731 19.000 -0.189 0.000 1.213 196 A HN 0.536 nan 8.150 nan 0.000 0.456 197 T N 2.893 117.415 114.554 -0.053 0.000 2.771 197 T HA 0.527 4.877 4.350 -0.000 0.000 0.281 197 T C -0.673 174.047 174.700 0.032 0.000 0.982 197 T CA -0.035 62.056 62.100 -0.016 0.000 0.978 197 T CB 0.210 69.066 68.868 -0.021 0.000 0.930 197 T HN 0.685 nan 8.240 nan 0.000 0.447 198 H N 1.774 120.798 119.070 -0.077 0.000 2.961 198 H HA 0.321 4.877 4.556 -0.000 0.000 0.371 198 H C 0.754 176.067 175.328 -0.026 0.000 1.190 198 H CA -0.713 55.293 56.048 -0.069 0.000 1.138 198 H CB 1.950 31.652 29.762 -0.101 0.000 1.816 198 H HN 0.570 nan 8.280 nan 0.000 0.551 199 K N 0.967 121.017 120.400 -0.583 0.000 2.218 199 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 199 K C 1.230 177.757 176.600 -0.122 0.000 1.046 199 K CA 2.103 58.197 56.287 -0.322 0.000 0.933 199 K CB -0.032 32.245 32.500 -0.373 0.000 0.728 199 K HN 0.658 nan 8.250 nan 0.000 0.454 200 T N -2.193 112.363 114.554 0.003 0.000 3.072 200 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 200 T C 0.829 175.581 174.700 0.087 0.000 1.127 200 T CA 0.301 62.480 62.100 0.133 0.000 1.107 200 T CB 0.124 69.165 68.868 0.288 0.000 0.910 200 T HN 0.058 nan 8.240 nan 0.000 0.513 201 S N 0.232 115.968 115.700 0.060 0.000 2.541 201 S HA 0.459 4.929 4.470 -0.000 0.000 0.271 201 S C 0.907 175.515 174.600 0.014 0.000 1.133 201 S CA -0.190 58.032 58.200 0.037 0.000 0.876 201 S CB 1.753 64.977 63.200 0.039 0.000 1.105 201 S HN 0.361 nan 8.310 nan 0.000 0.470 202 T N 0.204 114.762 114.554 0.007 0.000 3.088 202 T HA 0.191 4.541 4.350 -0.000 0.000 0.259 202 T C 0.694 175.392 174.700 -0.004 0.000 1.122 202 T CA 0.561 62.660 62.100 -0.001 0.000 1.095 202 T CB -0.413 68.455 68.868 -0.001 0.000 0.930 202 T HN 0.705 nan 8.240 nan 0.000 0.508 203 S N 1.095 116.794 115.700 -0.002 0.000 2.503 203 S HA 0.679 5.149 4.470 -0.000 0.000 0.301 203 S C -3.218 171.375 174.600 -0.011 0.000 1.087 203 S CA -1.825 56.370 58.200 -0.008 0.000 1.042 203 S CB 1.598 64.794 63.200 -0.007 0.000 1.043 203 S HN -0.025 nan 8.310 nan 0.000 0.489 204 P HA 0.219 nan 4.420 nan 0.000 0.267 204 P C -0.927 176.350 177.300 -0.037 0.000 1.200 204 P CA -0.196 62.884 63.100 -0.032 0.000 0.772 204 P CB 0.174 31.849 31.700 -0.043 0.000 0.855 205 I N 2.976 123.517 120.570 -0.049 0.000 2.352 205 I HA 0.138 4.308 4.170 -0.000 0.000 0.290 205 I C -0.117 175.952 176.117 -0.080 0.000 1.036 205 I CA 0.177 61.444 61.300 -0.055 0.000 1.336 205 I CB 0.732 38.694 38.000 -0.063 0.000 1.407 205 I HN 0.007 nan 8.210 nan 0.000 0.497 206 V N 6.870 126.742 119.914 -0.070 0.000 2.540 206 V HA 0.592 4.712 4.120 -0.000 0.000 0.302 206 V C -0.144 175.905 176.094 -0.074 0.000 1.035 206 V CA -0.878 61.371 62.300 -0.084 0.000 0.873 206 V CB 1.883 33.666 31.823 -0.067 0.000 0.992 206 V HN 0.478 nan 8.190 nan 0.000 0.428 207 K N 2.641 122.984 120.400 -0.094 0.000 2.443 207 K HA 0.800 5.120 4.320 -0.000 0.000 0.252 207 K C -0.961 175.616 176.600 -0.038 0.000 0.933 207 K CA -0.376 55.874 56.287 -0.061 0.000 0.792 207 K CB 2.373 34.831 32.500 -0.071 0.000 1.185 207 K HN 0.792 nan 8.250 nan 0.000 0.425 208 S N 1.404 117.113 115.700 0.015 0.000 2.685 208 S HA 0.814 5.284 4.470 -0.000 0.000 0.282 208 S C -1.104 173.598 174.600 0.169 0.000 1.159 208 S CA -0.945 57.276 58.200 0.036 0.000 0.833 208 S CB 1.323 64.504 63.200 -0.030 0.000 1.151 208 S HN 0.537 nan 8.310 nan 0.000 0.485 209 F N -1.071 118.936 119.950 0.097 0.000 2.678 209 F HA 0.659 5.186 4.527 -0.000 0.000 0.308 209 F C -1.744 174.147 175.800 0.153 0.000 1.118 209 F CA -0.906 57.154 58.000 0.100 0.000 0.959 209 F CB 0.967 40.022 39.000 0.091 0.000 1.305 209 F HN 0.396 nan 8.300 nan 0.000 0.443 210 N N 2.324 121.183 118.700 0.264 0.000 2.362 210 N HA 0.365 5.105 4.740 -0.000 0.000 0.298 210 N C 0.461 176.178 175.510 0.344 0.000 1.048 210 N CA -0.733 52.417 53.050 0.166 0.000 0.858 210 N CB 2.550 41.093 38.487 0.093 0.000 1.218 210 N HN 0.743 nan 8.380 nan 0.000 0.488 211 R N 0.991 121.672 120.500 0.301 0.000 2.139 211 R HA -0.061 4.279 4.340 -0.000 0.000 0.243 211 R C 0.327 176.734 176.300 0.178 0.000 1.145 211 R CA 1.215 57.487 56.100 0.287 0.000 0.976 211 R CB 0.074 30.441 30.300 0.112 0.000 0.866 211 R HN 0.737 nan 8.270 nan 0.000 0.449 212 A N 0.000 122.895 122.820 0.125 0.000 2.254 212 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 212 A CA 0.000 52.087 52.037 0.084 0.000 0.836 212 A CB 0.000 19.039 19.000 0.066 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486