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 1hjz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEVLFEAKVG DITLKLAQGD ITQYPAKAIV NAANKRLEHG GGVAYAIAKA DATA SEQUENCE CAGDAGLYTE ISKKAMREQF GRDYIDHGEV VVTPAMNLEE RGIKYVFHTV DATA SEQUENCE GPIcSGMWSE ELKEKLYKAF LGPLEKAEEM GVESIAFPAV SAGIYGcDLE DATA SEQUENCE KVVETFLEAV KNFKGSAVKE VALVIYDRKS AEVALKVFER SL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 E N 3.892 124.086 120.200 -0.010 0.000 2.165 2 E HA 0.662 5.011 4.350 -0.001 0.000 0.266 2 E C -1.466 175.139 176.600 0.008 0.000 0.889 2 E CA -0.745 55.648 56.400 -0.011 0.000 0.756 2 E CB 1.524 31.206 29.700 -0.030 0.000 1.131 2 E HN 0.611 nan 8.360 nan 0.000 0.411 3 V N 6.821 126.748 119.914 0.021 0.000 2.455 3 V HA 0.063 4.182 4.120 -0.001 0.000 0.273 3 V C 1.106 177.207 176.094 0.012 0.000 1.045 3 V CA 0.155 62.476 62.300 0.035 0.000 0.976 3 V CB 0.985 32.837 31.823 0.048 0.000 0.993 3 V HN 0.820 nan 8.190 nan 0.000 0.475 4 L N 4.476 125.702 121.223 0.005 0.000 2.515 4 L HA 0.397 4.737 4.340 -0.001 0.000 0.223 4 L C 0.171 177.107 176.870 0.110 0.000 1.079 4 L CA 0.719 55.569 54.840 0.017 0.000 0.857 4 L CB 0.211 42.248 42.059 -0.037 0.000 1.050 4 L HN 0.519 nan 8.230 nan 0.000 0.476 5 F N -0.018 119.882 119.950 -0.084 0.000 2.619 5 F HA 0.461 4.987 4.527 -0.001 0.000 0.308 5 F C -1.044 174.790 175.800 0.056 0.000 1.097 5 F CA -0.750 57.241 58.000 -0.015 0.000 0.953 5 F CB 1.969 40.946 39.000 -0.038 0.000 1.287 5 F HN -0.230 nan 8.300 nan 0.000 0.446 6 E N 3.695 123.677 120.200 -0.362 0.000 2.313 6 E HA 0.699 5.049 4.350 -0.001 0.000 0.280 6 E C -2.072 174.397 176.600 -0.219 0.000 0.898 6 E CA -0.542 55.790 56.400 -0.113 0.000 0.803 6 E CB 1.511 31.165 29.700 -0.077 0.000 1.286 6 E HN 0.884 nan 8.360 nan 0.000 0.401 7 A N 4.029 126.877 122.820 0.046 0.000 2.566 7 A HA 0.653 4.973 4.320 -0.001 0.000 0.292 7 A C -1.344 176.303 177.584 0.104 0.000 1.112 7 A CA -0.881 51.196 52.037 0.067 0.000 0.707 7 A CB 1.705 20.852 19.000 0.244 0.000 1.302 7 A HN 0.465 nan 8.150 nan 0.000 0.409 8 K N 0.829 121.272 120.400 0.073 0.000 2.240 8 K HA 0.521 4.841 4.320 -0.001 0.000 0.271 8 K C -1.261 175.375 176.600 0.060 0.000 1.018 8 K CA -0.428 55.898 56.287 0.065 0.000 0.874 8 K CB 1.784 34.311 32.500 0.044 0.000 1.098 8 K HN 0.326 nan 8.250 nan 0.000 0.458 9 V N 3.602 123.550 119.914 0.057 0.000 2.220 9 V HA 0.277 4.397 4.120 -0.001 0.000 0.265 9 V C 0.797 176.915 176.094 0.041 0.000 1.078 9 V CA 0.110 62.431 62.300 0.035 0.000 0.872 9 V CB -0.208 31.620 31.823 0.010 0.000 1.121 9 V HN 1.186 nan 8.190 nan 0.000 0.460 10 G N 4.717 113.537 108.800 0.033 0.000 2.552 10 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.267 10 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.267 10 G C 0.191 175.114 174.900 0.038 0.000 1.174 10 G CA 0.438 45.555 45.100 0.028 0.000 0.955 10 G HN 0.585 nan 8.290 nan 0.000 0.546 11 D N 1.005 121.432 120.400 0.045 0.000 2.340 11 D HA 0.391 5.031 4.640 -0.001 0.000 0.217 11 D C 0.826 177.174 176.300 0.079 0.000 1.081 11 D CA 0.188 54.219 54.000 0.052 0.000 0.842 11 D CB 0.318 41.144 40.800 0.044 0.000 0.934 11 D HN 0.492 nan 8.370 nan 0.000 0.511 12 I N 0.401 121.027 120.570 0.093 0.000 2.412 12 I HA 0.204 4.374 4.170 -0.001 0.000 0.296 12 I C 0.014 176.192 176.117 0.101 0.000 0.987 12 I CA -0.521 60.848 61.300 0.115 0.000 1.180 12 I CB 1.978 40.066 38.000 0.147 0.000 1.340 12 I HN -0.263 nan 8.210 nan 0.000 0.455 13 T N 6.975 121.595 114.554 0.110 0.000 2.762 13 T HA 0.344 4.693 4.350 -0.001 0.000 0.303 13 T C -0.399 174.391 174.700 0.149 0.000 0.977 13 T CA -0.295 61.872 62.100 0.112 0.000 0.961 13 T CB 0.449 69.376 68.868 0.098 0.000 0.944 13 T HN 0.183 nan 8.240 nan 0.000 0.481 14 L N 4.712 126.037 121.223 0.171 0.000 2.289 14 L HA 0.577 4.917 4.340 -0.001 0.000 0.285 14 L C -0.356 176.710 176.870 0.326 0.000 1.049 14 L CA 0.033 55.019 54.840 0.244 0.000 0.804 14 L CB 0.450 42.641 42.059 0.220 0.000 1.195 14 L HN 0.443 nan 8.230 nan 0.000 0.428 15 K N 4.766 125.367 120.400 0.334 0.000 2.426 15 K HA 0.589 4.909 4.320 -0.001 0.000 0.251 15 K C -1.739 174.991 176.600 0.216 0.000 0.941 15 K CA -0.979 55.481 56.287 0.289 0.000 0.808 15 K CB 2.478 35.108 32.500 0.218 0.000 1.265 15 K HN 0.476 nan 8.250 nan 0.000 0.432 16 L N 1.784 123.032 121.223 0.042 0.000 2.319 16 L HA 0.636 4.975 4.340 -0.001 0.000 0.281 16 L C -1.316 175.473 176.870 -0.133 0.000 1.005 16 L CA -0.102 54.570 54.840 -0.281 0.000 0.828 16 L CB 1.217 42.740 42.059 -0.892 0.000 1.227 16 L HN 0.770 nan 8.230 nan 0.000 0.415 17 A N 4.633 127.387 122.820 -0.109 0.000 2.374 17 A HA 0.679 4.999 4.320 -0.001 0.000 0.317 17 A C -1.049 176.496 177.584 -0.064 0.000 1.094 17 A CA -0.611 51.410 52.037 -0.026 0.000 0.765 17 A CB 1.324 20.397 19.000 0.123 0.000 1.268 17 A HN 0.719 nan 8.150 nan 0.000 0.438 18 Q N 1.226 120.995 119.800 -0.051 0.000 2.347 18 Q HA 0.558 4.897 4.340 -0.001 0.000 0.262 18 Q C -0.038 175.905 176.000 -0.095 0.000 0.980 18 Q CA 0.138 55.892 55.803 -0.083 0.000 0.867 18 Q CB 1.085 29.769 28.738 -0.090 0.000 1.242 18 Q HN 1.401 nan 8.270 nan 0.000 0.453 19 G N 2.513 111.236 108.800 -0.127 0.000 2.333 19 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.288 19 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.288 19 G C -1.873 172.977 174.900 -0.083 0.000 1.286 19 G CA -0.793 44.204 45.100 -0.172 0.000 0.865 19 G HN 0.547 nan 8.290 nan 0.000 0.506 20 D N 0.321 120.725 120.400 0.006 0.000 2.339 20 D HA 0.256 4.895 4.640 -0.001 0.000 0.241 20 D C 1.561 177.951 176.300 0.151 0.000 1.183 20 D CA -0.532 53.596 54.000 0.214 0.000 0.859 20 D CB 1.218 42.156 40.800 0.230 0.000 1.067 20 D HN 0.392 nan 8.370 nan 0.000 0.484 21 I N 3.184 123.836 120.570 0.137 0.000 2.423 21 I HA -0.276 3.894 4.170 -0.001 0.000 0.254 21 I C 1.762 177.925 176.117 0.076 0.000 1.151 21 I CA 1.433 62.785 61.300 0.086 0.000 1.421 21 I CB 0.147 38.160 38.000 0.021 0.000 1.079 21 I HN 0.483 nan 8.210 nan 0.000 0.431 22 T N -2.414 112.170 114.554 0.051 0.000 3.163 22 T HA -0.072 4.277 4.350 -0.001 0.000 0.260 22 T C 1.304 176.013 174.700 0.016 0.000 1.156 22 T CA 0.660 62.764 62.100 0.007 0.000 1.072 22 T CB -0.119 68.736 68.868 -0.022 0.000 0.937 22 T HN 0.540 nan 8.240 nan 0.000 0.528 23 Q N -0.754 119.077 119.800 0.052 0.000 2.171 23 Q HA 0.271 4.611 4.340 -0.001 0.000 0.218 23 Q C -0.836 175.180 176.000 0.027 0.000 0.822 23 Q CA -0.511 55.306 55.803 0.024 0.000 0.987 23 Q CB 0.551 29.300 28.738 0.018 0.000 1.144 23 Q HN 0.630 nan 8.270 nan 0.000 0.494 24 Y N 3.920 124.201 120.300 -0.031 0.000 2.377 24 Y HA 0.131 4.681 4.550 -0.001 0.000 0.330 24 Y C -1.953 173.926 175.900 -0.035 0.000 1.108 24 Y CA -2.268 55.816 58.100 -0.028 0.000 1.308 24 Y CB 0.910 39.357 38.460 -0.022 0.000 1.216 24 Y HN -0.009 nan 8.280 nan 0.000 0.518 25 P HA 0.231 nan 4.420 nan 0.000 0.244 25 P C -1.433 175.788 177.300 -0.131 0.000 1.769 25 P CA 0.304 63.218 63.100 -0.310 0.000 1.102 25 P CB -0.155 31.331 31.700 -0.356 0.000 1.937 26 A N 2.805 125.653 122.820 0.047 0.000 2.475 26 A HA 0.397 4.717 4.320 -0.001 0.000 0.301 26 A C 0.992 178.580 177.584 0.007 0.000 1.059 26 A CA -0.713 51.386 52.037 0.102 0.000 0.710 26 A CB 1.448 20.584 19.000 0.227 0.000 1.288 26 A HN 0.133 nan 8.150 nan 0.000 0.408 27 K N 0.226 120.622 120.400 -0.007 0.000 2.211 27 K HA 0.132 4.451 4.320 -0.001 0.000 0.203 27 K C 0.623 177.179 176.600 -0.075 0.000 1.050 27 K CA 1.575 57.844 56.287 -0.029 0.000 0.945 27 K CB 0.048 32.562 32.500 0.024 0.000 0.732 27 K HN 0.763 nan 8.250 nan 0.000 0.451 28 A N 1.434 124.150 122.820 -0.172 0.000 2.455 28 A HA 0.559 4.879 4.320 -0.001 0.000 0.300 28 A C -0.763 176.587 177.584 -0.390 0.000 1.040 28 A CA -0.928 50.870 52.037 -0.399 0.000 0.697 28 A CB 0.954 19.359 19.000 -0.993 0.000 1.265 28 A HN 0.260 nan 8.150 nan 0.000 0.407 29 I N -0.084 120.283 120.570 -0.338 0.000 2.530 29 I HA 0.827 4.997 4.170 -0.001 0.000 0.297 29 I C -0.849 175.073 176.117 -0.324 0.000 1.011 29 I CA -1.111 60.022 61.300 -0.278 0.000 1.107 29 I CB 1.944 39.856 38.000 -0.147 0.000 1.285 29 I HN 0.235 nan 8.210 nan 0.000 0.436 30 V N 4.087 123.789 119.914 -0.353 0.000 2.509 30 V HA 0.313 4.432 4.120 -0.001 0.000 0.284 30 V C -0.042 175.961 176.094 -0.151 0.000 1.047 30 V CA -0.353 61.778 62.300 -0.282 0.000 0.952 30 V CB 1.327 32.864 31.823 -0.477 0.000 0.988 30 V HN 0.840 nan 8.190 nan 0.000 0.469 31 N N 3.066 121.692 118.700 -0.123 0.000 2.400 31 N HA 0.539 5.279 4.740 -0.001 0.000 0.288 31 N C -0.358 175.167 175.510 0.024 0.000 1.024 31 N CA -0.403 52.604 53.050 -0.073 0.000 0.894 31 N CB 1.791 40.192 38.487 -0.143 0.000 1.173 31 N HN 0.812 nan 8.380 nan 0.000 0.487 32 A N 2.525 125.363 122.820 0.030 0.000 2.650 32 A HA 0.677 4.997 4.320 -0.001 0.000 0.320 32 A C 0.103 177.716 177.584 0.047 0.000 1.466 32 A CA -0.413 51.644 52.037 0.033 0.000 1.099 32 A CB -0.828 18.173 19.000 0.001 0.000 1.136 32 A HN 0.794 nan 8.150 nan 0.000 0.532 33 A N 2.992 125.882 122.820 0.118 0.000 2.284 33 A HA 0.753 5.073 4.320 -0.001 0.000 0.317 33 A C 0.220 177.883 177.584 0.131 0.000 1.120 33 A CA -0.592 51.547 52.037 0.170 0.000 0.900 33 A CB 0.478 19.665 19.000 0.312 0.000 1.319 33 A HN 0.916 nan 8.150 nan 0.000 0.494 34 N N -1.032 117.748 118.700 0.134 0.000 2.476 34 N HA 0.293 5.033 4.740 -0.001 0.000 0.276 34 N C 0.347 175.919 175.510 0.103 0.000 1.204 34 N CA -0.275 52.884 53.050 0.182 0.000 0.974 34 N CB 0.583 39.174 38.487 0.174 0.000 1.204 34 N HN 0.671 nan 8.380 nan 0.000 0.543 35 K N -0.829 119.618 120.400 0.077 0.000 2.360 35 K HA -0.043 4.277 4.320 -0.001 0.000 0.201 35 K C 0.566 177.176 176.600 0.017 0.000 1.046 35 K CA 0.844 57.142 56.287 0.019 0.000 0.940 35 K CB -0.019 32.471 32.500 -0.017 0.000 0.748 35 K HN 0.303 nan 8.250 nan 0.000 0.465 36 R N 0.821 121.321 120.500 0.001 0.000 2.334 36 R HA 0.250 4.590 4.340 -0.001 0.000 0.216 36 R C 0.580 176.813 176.300 -0.112 0.000 0.905 36 R CA 0.048 56.130 56.100 -0.031 0.000 1.064 36 R CB -0.288 29.996 30.300 -0.026 0.000 1.046 36 R HN 0.269 nan 8.270 nan 0.000 0.508 37 L N 1.430 122.576 121.223 -0.128 0.000 3.865 37 L HA -0.230 4.110 4.340 -0.001 0.000 0.408 37 L C -0.807 175.689 176.870 -0.623 0.000 1.209 37 L CA 0.765 55.428 54.840 -0.294 0.000 0.940 37 L CB -1.594 40.269 42.059 -0.326 0.000 1.971 37 L HN 0.224 nan 8.230 nan 0.000 0.899 38 E N 0.613 120.606 120.200 -0.345 0.000 2.001 38 E HA 0.185 4.534 4.350 -0.001 0.000 0.279 38 E C 0.257 176.747 176.600 -0.183 0.000 1.045 38 E CA -0.536 55.694 56.400 -0.283 0.000 0.833 38 E CB 0.391 30.028 29.700 -0.105 0.000 1.077 38 E HN 0.187 nan 8.360 nan 0.000 0.397 39 H N 2.654 121.766 119.070 0.069 0.000 2.970 39 H HA 0.078 4.635 4.556 0.001 0.000 0.226 39 H C 1.218 176.646 175.328 0.167 0.000 1.909 39 H CA -0.293 55.822 56.048 0.111 0.000 1.388 39 H CB -0.079 29.761 29.762 0.130 0.000 1.773 39 H HN 0.670 nan 8.280 nan 0.000 0.559 40 G N 0.279 109.204 108.800 0.209 0.000 2.880 40 G HA2 0.275 4.234 3.960 -0.001 0.000 0.209 40 G HA3 0.275 4.234 3.960 -0.001 0.000 0.209 40 G C 0.709 175.707 174.900 0.164 0.000 1.157 40 G CA 0.400 45.620 45.100 0.199 0.000 0.779 40 G HN 0.691 nan 8.290 nan 0.000 0.539 41 G N -2.719 106.179 108.800 0.164 0.000 2.506 41 G HA2 0.597 4.556 3.960 -0.001 0.000 0.292 41 G HA3 0.597 4.556 3.960 -0.001 0.000 0.292 41 G C 0.193 175.134 174.900 0.069 0.000 1.425 41 G CA 0.268 45.399 45.100 0.051 0.000 0.788 41 G HN 1.348 nan 8.290 nan 0.000 0.490 42 G N -1.360 107.443 108.800 0.004 0.000 2.601 42 G HA2 0.015 3.975 3.960 -0.001 0.000 0.252 42 G HA3 0.015 3.975 3.960 -0.001 0.000 0.252 42 G C 1.281 176.196 174.900 0.025 0.000 1.294 42 G CA 0.741 45.834 45.100 -0.012 0.000 0.912 42 G HN 1.956 nan 8.290 nan 0.000 0.574 43 V N 1.009 120.918 119.914 -0.009 0.000 2.594 43 V HA 0.080 4.200 4.120 -0.001 0.000 0.253 43 V C 3.196 179.297 176.094 0.011 0.000 1.069 43 V CA 3.345 65.639 62.300 -0.010 0.000 1.082 43 V CB -1.041 30.773 31.823 -0.016 0.000 0.680 43 V HN 1.893 nan 8.190 nan 0.000 0.469 44 A N -0.973 121.872 122.820 0.041 0.000 1.902 44 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 44 A C 2.121 179.750 177.584 0.076 0.000 1.181 44 A CA 2.138 54.209 52.037 0.055 0.000 0.623 44 A CB -0.900 18.204 19.000 0.175 0.000 0.818 44 A HN 0.767 nan 8.150 nan 0.000 0.443 45 Y N 0.509 120.828 120.300 0.032 0.000 2.200 45 Y HA -0.050 4.500 4.550 -0.001 0.000 0.290 45 Y C 2.639 178.532 175.900 -0.012 0.000 1.137 45 Y CA 1.298 59.421 58.100 0.039 0.000 1.163 45 Y CB -0.444 38.027 38.460 0.018 0.000 0.988 45 Y HN 0.312 nan 8.280 nan 0.000 0.518 46 A N 0.581 123.460 122.820 0.098 0.000 1.883 46 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 46 A C 2.274 179.782 177.584 -0.127 0.000 1.186 46 A CA 2.148 54.181 52.037 -0.006 0.000 0.624 46 A CB -1.157 17.841 19.000 -0.002 0.000 0.822 46 A HN 0.590 nan 8.150 nan 0.000 0.444 47 I N -0.438 120.056 120.570 -0.127 0.000 2.202 47 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 47 I C 3.013 178.946 176.117 -0.306 0.000 1.091 47 I CA 0.965 62.154 61.300 -0.185 0.000 1.368 47 I CB -0.426 37.482 38.000 -0.154 0.000 1.058 47 I HN 0.368 nan 8.210 nan 0.000 0.410 48 A N 0.845 123.510 122.820 -0.258 0.000 1.865 48 A HA -0.299 4.021 4.320 -0.001 0.000 0.217 48 A C 2.392 179.773 177.584 -0.338 0.000 1.191 48 A CA 2.221 54.128 52.037 -0.217 0.000 0.623 48 A CB -0.610 18.409 19.000 0.031 0.000 0.826 48 A HN 0.355 nan 8.150 nan 0.000 0.444 49 K N -0.607 119.555 120.400 -0.397 0.000 2.097 49 K HA 0.010 4.330 4.320 -0.001 0.000 0.205 49 K C 2.113 178.564 176.600 -0.250 0.000 1.050 49 K CA 1.017 57.098 56.287 -0.343 0.000 0.938 49 K CB -0.291 31.943 32.500 -0.443 0.000 0.718 49 K HN 0.378 nan 8.250 nan 0.000 0.442 50 A N 0.552 123.225 122.820 -0.246 0.000 1.933 50 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 50 A C 2.312 179.756 177.584 -0.234 0.000 1.175 50 A CA 1.618 53.541 52.037 -0.191 0.000 0.628 50 A CB -0.831 18.075 19.000 -0.157 0.000 0.814 50 A HN 0.528 nan 8.150 nan 0.000 0.444 51 C N -1.789 117.279 119.300 -0.386 0.000 2.500 51 C HA 0.301 4.760 4.460 -0.001 0.000 0.279 51 C C 3.030 177.836 174.990 -0.307 0.000 1.288 51 C CA 0.875 59.617 59.018 -0.459 0.000 1.710 51 C CB -0.817 26.307 27.740 -1.027 0.000 2.052 51 C HN 0.693 nan 8.230 nan 0.000 0.488 52 A N -1.193 121.460 122.820 -0.279 0.000 2.343 52 A HA 0.488 4.808 4.320 -0.001 0.000 0.223 52 A C 1.748 179.296 177.584 -0.060 0.000 1.214 52 A CA 1.250 53.237 52.037 -0.083 0.000 0.900 52 A CB -0.400 18.635 19.000 0.058 0.000 0.942 52 A HN 1.121 nan 8.150 nan 0.000 0.507 53 G N -0.760 107.982 108.800 -0.098 0.000 2.199 53 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.254 53 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.254 53 G C -0.160 174.707 174.900 -0.055 0.000 0.982 53 G CA 0.494 45.554 45.100 -0.066 0.000 0.632 53 G HN 0.870 nan 8.290 nan 0.000 0.529 54 D N -0.871 119.493 120.400 -0.060 0.000 2.591 54 D HA 0.649 5.289 4.640 -0.001 0.000 0.222 54 D C 1.058 177.328 176.300 -0.049 0.000 1.360 54 D CA 0.571 54.548 54.000 -0.039 0.000 0.967 54 D CB 0.869 41.674 40.800 0.009 0.000 1.456 54 D HN 0.594 nan 8.370 nan 0.000 0.588 55 A N 2.935 125.663 122.820 -0.153 0.000 1.986 55 A HA -0.015 4.305 4.320 -0.001 0.000 0.220 55 A C 1.993 179.622 177.584 0.074 0.000 1.171 55 A CA 2.175 54.137 52.037 -0.125 0.000 0.640 55 A CB -0.739 18.022 19.000 -0.399 0.000 0.811 55 A HN 0.633 nan 8.150 nan 0.000 0.451 56 G N -0.189 108.652 108.800 0.068 0.000 2.418 56 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.217 56 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.217 56 G C 1.537 176.484 174.900 0.079 0.000 1.158 56 G CA 1.037 46.182 45.100 0.076 0.000 0.771 56 G HN 0.457 nan 8.290 nan 0.000 0.545 57 L N -1.235 120.040 121.223 0.087 0.000 2.017 57 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 57 L C 2.603 179.571 176.870 0.163 0.000 1.073 57 L CA 1.109 56.008 54.840 0.100 0.000 0.745 57 L CB -0.481 41.633 42.059 0.092 0.000 0.894 57 L HN 0.189 nan 8.230 nan 0.000 0.432 58 Y N 0.758 121.089 120.300 0.051 0.000 2.352 58 Y HA -0.207 4.343 4.550 0.000 0.000 0.292 58 Y C 2.713 178.712 175.900 0.165 0.000 1.136 58 Y CA 1.471 59.635 58.100 0.107 0.000 1.227 58 Y CB -0.474 38.050 38.460 0.105 0.000 0.991 58 Y HN 0.092 nan 8.280 nan 0.000 0.545 59 T N -0.127 114.535 114.554 0.181 0.000 2.708 59 T HA -0.152 4.197 4.350 -0.001 0.000 0.266 59 T C 1.708 176.337 174.700 -0.117 0.000 1.037 59 T CA 1.611 63.670 62.100 -0.069 0.000 1.146 59 T CB -0.060 68.753 68.868 -0.092 0.000 0.865 59 T HN 0.264 nan 8.240 nan 0.000 0.435 60 E N 0.866 121.039 120.200 -0.046 0.000 2.072 60 E HA -0.005 4.345 4.350 -0.001 0.000 0.191 60 E C 2.254 178.810 176.600 -0.072 0.000 0.985 60 E CA 0.735 57.105 56.400 -0.051 0.000 0.801 60 E CB -0.427 29.265 29.700 -0.013 0.000 0.750 60 E HN 0.517 nan 8.360 nan 0.000 0.452 61 I N 1.008 121.532 120.570 -0.076 0.000 2.286 61 I HA -0.254 3.915 4.170 -0.001 0.000 0.248 61 I C 2.281 178.286 176.117 -0.186 0.000 1.115 61 I CA 0.912 62.149 61.300 -0.105 0.000 1.392 61 I CB -0.157 37.788 38.000 -0.091 0.000 1.065 61 I HN -0.035 nan 8.210 nan 0.000 0.418 62 S N 0.442 115.967 115.700 -0.292 0.000 2.368 62 S HA -0.148 4.322 4.470 -0.001 0.000 0.224 62 S C 1.942 176.407 174.600 -0.225 0.000 1.029 62 S CA 1.136 59.133 58.200 -0.338 0.000 0.988 62 S CB -0.131 62.810 63.200 -0.431 0.000 0.838 62 S HN 0.373 nan 8.310 nan 0.000 0.462 63 K N 1.226 121.517 120.400 -0.181 0.000 2.097 63 K HA -0.075 4.244 4.320 -0.001 0.000 0.205 63 K C 2.245 178.799 176.600 -0.078 0.000 1.050 63 K CA 1.018 57.230 56.287 -0.124 0.000 0.938 63 K CB -0.120 32.318 32.500 -0.104 0.000 0.718 63 K HN 0.233 nan 8.250 nan 0.000 0.442 64 K N 0.982 121.341 120.400 -0.069 0.000 2.057 64 K HA -0.120 4.200 4.320 -0.001 0.000 0.206 64 K C 2.122 178.704 176.600 -0.030 0.000 1.050 64 K CA 1.242 57.505 56.287 -0.040 0.000 0.935 64 K CB -0.092 32.389 32.500 -0.032 0.000 0.715 64 K HN 0.102 nan 8.250 nan 0.000 0.439 65 A N 1.440 124.237 122.820 -0.039 0.000 1.902 65 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 65 A C 2.151 179.750 177.584 0.025 0.000 1.181 65 A CA 1.760 53.791 52.037 -0.009 0.000 0.623 65 A CB -0.536 18.458 19.000 -0.008 0.000 0.818 65 A HN 0.558 nan 8.150 nan 0.000 0.443 66 M N -0.773 118.835 119.600 0.013 0.000 2.132 66 M HA -0.153 4.327 4.480 -0.001 0.000 0.263 66 M C 2.224 178.584 176.300 0.099 0.000 1.065 66 M CA 1.603 56.955 55.300 0.086 0.000 1.122 66 M CB -0.144 32.435 32.600 -0.035 0.000 1.365 66 M HN 0.359 nan 8.290 nan 0.000 0.411 67 R N 0.064 120.576 120.500 0.020 0.000 2.096 67 R HA -0.143 4.197 4.340 -0.001 0.000 0.235 67 R C 1.985 178.287 176.300 0.003 0.000 1.127 67 R CA 1.925 58.029 56.100 0.006 0.000 0.968 67 R CB -0.411 29.882 30.300 -0.012 0.000 0.861 67 R HN 0.580 nan 8.270 nan 0.000 0.440 68 E N 0.439 120.636 120.200 -0.005 0.000 2.106 68 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 68 E C 2.027 178.586 176.600 -0.069 0.000 0.984 68 E CA 1.053 57.435 56.400 -0.029 0.000 0.806 68 E CB 0.097 29.783 29.700 -0.025 0.000 0.750 68 E HN 0.399 nan 8.360 nan 0.000 0.458 69 Q N -0.961 118.797 119.800 -0.069 0.000 2.250 69 Q HA 0.017 4.356 4.340 -0.001 0.000 0.200 69 Q C 0.914 176.586 176.000 -0.547 0.000 0.941 69 Q CA 0.760 56.403 55.803 -0.267 0.000 0.872 69 Q CB 0.350 28.951 28.738 -0.229 0.000 0.965 69 Q HN 0.237 nan 8.270 nan 0.000 0.480 70 F N -1.771 118.117 119.950 -0.103 0.000 2.706 70 F HA 0.343 4.869 4.527 -0.002 0.000 0.313 70 F C 1.231 176.952 175.800 -0.132 0.000 1.096 70 F CA 0.282 58.206 58.000 -0.126 0.000 1.219 70 F CB 1.186 40.084 39.000 -0.169 0.000 1.051 70 F HN 0.050 nan 8.300 nan 0.000 0.568 71 G N 1.726 110.534 108.800 0.014 0.000 2.155 71 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.257 71 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.257 71 G C 0.251 175.133 174.900 -0.031 0.000 0.983 71 G CA 0.515 45.605 45.100 -0.018 0.000 0.676 71 G HN 0.545 nan 8.290 nan 0.000 0.528 72 R N -1.706 118.764 120.500 -0.049 0.000 2.766 72 R HA 0.601 4.940 4.340 -0.001 0.000 0.270 72 R C -0.449 175.783 176.300 -0.114 0.000 1.035 72 R CA -0.390 55.643 56.100 -0.111 0.000 0.911 72 R CB 0.277 30.414 30.300 -0.271 0.000 1.243 72 R HN 0.053 nan 8.270 nan 0.000 0.460 73 D N -0.107 120.259 120.400 -0.056 0.000 2.460 73 D HA 0.127 4.766 4.640 -0.001 0.000 0.229 73 D C -0.439 175.893 176.300 0.052 0.000 1.170 73 D CA -0.127 53.870 54.000 -0.005 0.000 0.827 73 D CB -0.407 40.414 40.800 0.034 0.000 0.973 73 D HN 0.497 nan 8.370 nan 0.000 0.496 74 Y N -1.413 118.829 120.300 -0.096 0.000 2.677 74 Y HA 0.569 5.117 4.550 -0.002 0.000 0.334 74 Y C -1.566 174.201 175.900 -0.222 0.000 1.196 74 Y CA -1.955 56.061 58.100 -0.140 0.000 1.059 74 Y CB 0.721 39.115 38.460 -0.110 0.000 1.315 74 Y HN -0.067 nan 8.280 nan 0.000 0.455 75 I N -0.237 120.271 120.570 -0.103 0.000 2.785 75 I HA 0.667 4.837 4.170 -0.001 0.000 0.302 75 I C -1.155 174.897 176.117 -0.108 0.000 1.069 75 I CA -1.019 60.087 61.300 -0.322 0.000 1.045 75 I CB 2.333 40.034 38.000 -0.499 0.000 1.236 75 I HN 0.521 nan 8.210 nan 0.000 0.429 76 D N 1.809 122.118 120.400 -0.152 0.000 2.332 76 D HA 0.267 4.907 4.640 -0.001 0.000 0.252 76 D C -0.285 175.914 176.300 -0.167 0.000 1.050 76 D CA -0.263 53.652 54.000 -0.143 0.000 0.970 76 D CB 0.786 41.573 40.800 -0.022 0.000 1.141 76 D HN 0.490 nan 8.370 nan 0.000 0.485 77 H N 0.226 119.308 119.070 0.020 0.000 3.125 77 H HA 0.206 4.762 4.556 0.000 0.000 0.310 77 H C 1.462 176.808 175.328 0.029 0.000 0.980 77 H CA 1.274 57.335 56.048 0.021 0.000 1.422 77 H CB 0.532 30.310 29.762 0.026 0.000 1.432 77 H HN 0.791 nan 8.280 nan 0.000 0.577 78 G N 3.279 112.157 108.800 0.130 0.000 2.313 78 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.215 78 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.215 78 G C 0.221 175.165 174.900 0.073 0.000 1.023 78 G CA -0.187 44.974 45.100 0.102 0.000 0.626 78 G HN 0.552 nan 8.290 nan 0.000 0.503 79 E N 0.289 120.499 120.200 0.017 0.000 2.354 79 E HA 0.513 4.863 4.350 -0.001 0.000 0.269 79 E C -0.449 176.124 176.600 -0.045 0.000 1.036 79 E CA -0.216 56.176 56.400 -0.015 0.000 0.876 79 E CB 2.162 31.689 29.700 -0.290 0.000 1.009 79 E HN 0.164 nan 8.360 nan 0.000 0.416 80 V N 3.513 123.486 119.914 0.100 0.000 2.531 80 V HA 0.220 4.339 4.120 -0.001 0.000 0.301 80 V C -0.297 175.896 176.094 0.166 0.000 1.034 80 V CA -0.859 61.475 62.300 0.057 0.000 0.865 80 V CB 1.813 33.604 31.823 -0.053 0.000 0.995 80 V HN 0.391 nan 8.190 nan 0.000 0.424 81 V N 5.490 125.493 119.914 0.148 0.000 2.439 81 V HA 0.462 4.582 4.120 -0.001 0.000 0.282 81 V C -0.073 176.150 176.094 0.215 0.000 1.039 81 V CA -0.465 61.979 62.300 0.239 0.000 0.913 81 V CB 1.917 33.829 31.823 0.149 0.000 0.983 81 V HN 0.625 nan 8.190 nan 0.000 0.460 82 V N 4.584 124.570 119.914 0.120 0.000 2.398 82 V HA 0.668 4.788 4.120 -0.001 0.000 0.286 82 V C 0.233 176.463 176.094 0.226 0.000 1.026 82 V CA -0.323 62.057 62.300 0.134 0.000 0.868 82 V CB 1.806 33.568 31.823 -0.102 0.000 0.982 82 V HN 1.058 nan 8.190 nan 0.000 0.443 83 T N 3.187 117.947 114.554 0.344 0.000 2.906 83 T HA 0.643 4.992 4.350 -0.001 0.000 0.295 83 T C -3.069 171.866 174.700 0.392 0.000 1.061 83 T CA -2.315 59.964 62.100 0.299 0.000 1.000 83 T CB 2.378 71.370 68.868 0.206 0.000 1.103 83 T HN 0.453 nan 8.240 nan 0.000 0.486 84 P HA 0.270 nan 4.420 nan 0.000 0.271 84 P C 0.549 178.006 177.300 0.262 0.000 1.216 84 P CA -0.358 62.894 63.100 0.253 0.000 0.771 84 P CB 0.835 32.638 31.700 0.173 0.000 0.864 85 A N 3.622 126.510 122.820 0.114 0.000 2.209 85 A HA -0.065 4.255 4.320 -0.001 0.000 0.212 85 A C 1.494 179.059 177.584 -0.030 0.000 1.158 85 A CA 0.889 52.945 52.037 0.033 0.000 0.742 85 A CB -1.050 17.919 19.000 -0.051 0.000 0.790 85 A HN 0.639 nan 8.150 nan 0.000 0.472 86 M N -2.357 117.252 119.600 0.015 0.000 7.319 86 M HA -0.415 4.065 4.480 -0.001 0.000 0.297 86 M C 1.092 177.364 176.300 -0.047 0.000 0.480 86 M CA 2.170 57.469 55.300 -0.002 0.000 1.311 86 M CB -1.276 31.337 32.600 0.023 0.000 0.421 86 M HN 0.440 nan 8.290 nan 0.000 0.598 87 N N 0.469 119.126 118.700 -0.070 0.000 2.519 87 N HA 0.042 4.782 4.740 -0.001 0.000 0.186 87 N C 1.286 176.749 175.510 -0.078 0.000 1.062 87 N CA 1.167 54.175 53.050 -0.071 0.000 0.910 87 N CB -0.181 38.260 38.487 -0.077 0.000 0.958 87 N HN 0.351 nan 8.380 nan 0.000 0.445 88 L N 0.132 121.298 121.223 -0.095 0.000 2.509 88 L HA 0.070 4.410 4.340 -0.001 0.000 0.222 88 L C 1.461 178.283 176.870 -0.081 0.000 1.123 88 L CA 0.408 55.195 54.840 -0.089 0.000 0.856 88 L CB -0.129 41.867 42.059 -0.104 0.000 0.985 88 L HN 0.207 nan 8.230 nan 0.000 0.456 89 E N 0.950 121.101 120.200 -0.081 0.000 2.267 89 E HA -0.268 4.082 4.350 -0.001 0.000 0.197 89 E C 1.855 178.411 176.600 -0.073 0.000 0.998 89 E CA 1.463 57.810 56.400 -0.088 0.000 0.830 89 E CB 0.010 29.658 29.700 -0.086 0.000 0.751 89 E HN 0.651 nan 8.360 nan 0.000 0.491 90 E N 1.106 121.270 120.200 -0.060 0.000 2.106 90 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 90 E C 1.664 178.233 176.600 -0.053 0.000 0.984 90 E CA 0.803 57.172 56.400 -0.051 0.000 0.806 90 E CB -0.161 29.512 29.700 -0.044 0.000 0.750 90 E HN 0.115 nan 8.360 nan 0.000 0.458 91 R N 0.138 120.603 120.500 -0.058 0.000 2.319 91 R HA 0.141 4.481 4.340 -0.001 0.000 0.204 91 R C 0.957 177.218 176.300 -0.065 0.000 0.954 91 R CA 0.469 56.533 56.100 -0.059 0.000 1.066 91 R CB 0.312 30.577 30.300 -0.057 0.000 0.991 91 R HN 0.471 nan 8.270 nan 0.000 0.486 92 G N 1.139 109.899 108.800 -0.067 0.000 2.175 92 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.244 92 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.244 92 G C 0.224 175.076 174.900 -0.080 0.000 0.982 92 G CA -0.400 44.659 45.100 -0.069 0.000 0.641 92 G HN 0.262 nan 8.290 nan 0.000 0.527 93 I N 1.350 121.869 120.570 -0.085 0.000 2.308 93 I HA 0.231 4.401 4.170 -0.001 0.000 0.293 93 I C 1.424 177.454 176.117 -0.146 0.000 1.078 93 I CA 0.010 61.252 61.300 -0.097 0.000 1.292 93 I CB 1.320 39.273 38.000 -0.079 0.000 1.423 93 I HN 0.149 nan 8.210 nan 0.000 0.493 94 K N 5.873 126.140 120.400 -0.221 0.000 2.137 94 K HA 0.047 4.367 4.320 -0.001 0.000 0.202 94 K C -0.377 175.903 176.600 -0.534 0.000 1.052 94 K CA 1.001 57.013 56.287 -0.458 0.000 0.961 94 K CB 0.390 32.474 32.500 -0.694 0.000 0.741 94 K HN 0.476 nan 8.250 nan 0.000 0.452 95 Y N -1.245 119.040 120.300 -0.026 0.000 2.609 95 Y HA 0.458 5.007 4.550 -0.001 0.000 0.342 95 Y C -0.805 175.060 175.900 -0.058 0.000 1.058 95 Y CA -1.398 56.723 58.100 0.035 0.000 1.055 95 Y CB 1.805 40.375 38.460 0.182 0.000 1.292 95 Y HN -0.436 nan 8.280 nan 0.000 0.476 96 V N 2.357 122.425 119.914 0.257 0.000 2.448 96 V HA 0.380 4.500 4.120 -0.001 0.000 0.295 96 V C -1.199 175.012 176.094 0.196 0.000 1.025 96 V CA -0.797 61.531 62.300 0.047 0.000 0.859 96 V CB 1.291 33.119 31.823 0.008 0.000 0.988 96 V HN 0.455 nan 8.190 nan 0.000 0.431 97 F N 3.958 123.788 119.950 -0.201 0.000 2.332 97 F HA 0.483 5.010 4.527 -0.000 0.000 0.368 97 F C 0.712 176.387 175.800 -0.209 0.000 1.110 97 F CA -1.105 56.807 58.000 -0.147 0.000 1.087 97 F CB 0.454 39.376 39.000 -0.130 0.000 1.235 97 F HN 0.481 nan 8.300 nan 0.000 0.470 98 H N 1.792 120.968 119.070 0.176 0.000 2.690 98 H HA 0.279 4.835 4.556 0.001 0.000 0.314 98 H C 0.299 175.669 175.328 0.071 0.000 1.069 98 H CA 0.191 56.305 56.048 0.110 0.000 1.436 98 H CB 1.734 31.560 29.762 0.107 0.000 1.462 98 H HN 0.427 nan 8.280 nan 0.000 0.511 99 T N 2.173 116.823 114.554 0.160 0.000 2.906 99 T HA 0.395 4.744 4.350 -0.001 0.000 0.295 99 T C -1.130 173.637 174.700 0.112 0.000 1.075 99 T CA -0.715 61.451 62.100 0.111 0.000 1.005 99 T CB 1.728 70.663 68.868 0.112 0.000 1.136 99 T HN 0.326 nan 8.240 nan 0.000 0.498 100 V N 2.999 122.980 119.914 0.110 0.000 2.483 100 V HA 0.858 4.978 4.120 -0.001 0.000 0.297 100 V C 0.295 176.574 176.094 0.309 0.000 1.027 100 V CA 0.026 62.431 62.300 0.174 0.000 0.855 100 V CB 1.055 32.938 31.823 0.101 0.000 0.995 100 V HN 1.055 nan 8.190 nan 0.000 0.424 101 G N 6.893 115.865 108.800 0.287 0.000 2.488 101 G HA2 0.719 4.679 3.960 -0.001 0.000 0.318 101 G HA3 0.719 4.679 3.960 -0.001 0.000 0.318 101 G C -2.807 172.250 174.900 0.262 0.000 1.188 101 G CA -1.414 43.814 45.100 0.212 0.000 0.944 101 G HN 0.640 nan 8.290 nan 0.000 0.495 102 P HA 0.302 nan 4.420 nan 0.000 0.276 102 P C -0.504 176.711 177.300 -0.142 0.000 1.252 102 P CA -0.331 62.687 63.100 -0.138 0.000 0.802 102 P CB 1.537 33.065 31.700 -0.287 0.000 1.035 103 I N 1.321 121.711 120.570 -0.299 0.000 2.306 103 I HA 0.137 4.307 4.170 -0.001 0.000 0.288 103 I C 1.258 177.314 176.117 -0.102 0.000 1.036 103 I CA -0.470 60.614 61.300 -0.361 0.000 1.221 103 I CB 0.439 38.138 38.000 -0.502 0.000 1.385 103 I HN 0.327 nan 8.210 nan 0.000 0.472 104 c N 1.815 120.431 118.600 0.027 0.000 2.507 104 c HA -0.025 4.545 4.570 -0.001 0.000 0.280 104 c C 1.636 175.770 174.090 0.073 0.000 1.345 104 c CA 0.101 56.481 56.329 0.086 0.000 1.736 104 c CB -0.615 42.023 42.510 0.212 0.000 2.060 104 c HN 0.935 nan 8.230 nan 0.000 0.498 105 S N -0.201 115.545 115.700 0.077 0.000 3.631 105 S HA -0.077 4.393 4.470 -0.001 0.000 0.366 105 S C 1.084 175.727 174.600 0.071 0.000 0.993 105 S CA 1.107 59.346 58.200 0.066 0.000 1.167 105 S CB -1.694 61.528 63.200 0.035 0.000 0.909 105 S HN 1.498 nan 8.310 nan 0.000 0.478 106 G N -0.935 107.919 108.800 0.091 0.000 2.179 106 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.260 106 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.260 106 G C 0.054 175.018 174.900 0.107 0.000 0.977 106 G CA 0.748 45.899 45.100 0.084 0.000 0.641 106 G HN 0.516 nan 8.290 nan 0.000 0.533 107 M N -0.957 118.722 119.600 0.131 0.000 2.613 107 M HA 0.669 5.148 4.480 -0.001 0.000 0.301 107 M C -0.061 176.419 176.300 0.301 0.000 1.205 107 M CA -0.905 54.489 55.300 0.157 0.000 0.950 107 M CB 1.528 34.181 32.600 0.088 0.000 1.585 107 M HN 0.335 nan 8.290 nan 0.000 0.490 108 W N 0.843 122.147 121.300 0.006 0.000 3.256 108 W HA 0.557 5.216 4.660 -0.001 0.000 0.324 108 W C -1.419 175.101 176.519 0.002 0.000 1.196 108 W CA -0.480 56.870 57.345 0.008 0.000 1.206 108 W CB 2.043 31.513 29.460 0.016 0.000 1.385 108 W HN 0.820 nan 8.180 nan 0.000 0.522 109 S N 1.631 116.931 115.700 -0.666 0.000 2.636 109 S HA 0.171 4.641 4.470 -0.001 0.000 0.268 109 S C -0.098 174.114 174.600 -0.647 0.000 1.159 109 S CA -0.508 57.415 58.200 -0.462 0.000 0.815 109 S CB 2.135 65.181 63.200 -0.257 0.000 1.130 109 S HN 0.486 nan 8.310 nan 0.000 0.471 110 E N 0.680 120.669 120.200 -0.350 0.000 2.150 110 E HA -0.023 4.326 4.350 -0.001 0.000 0.193 110 E C 1.563 177.991 176.600 -0.287 0.000 0.985 110 E CA 1.801 58.031 56.400 -0.285 0.000 0.814 110 E CB -0.176 29.432 29.700 -0.153 0.000 0.752 110 E HN 0.698 nan 8.360 nan 0.000 0.466 111 E N -0.302 119.745 120.200 -0.255 0.000 2.072 111 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 111 E C 2.134 178.570 176.600 -0.272 0.000 0.985 111 E CA 0.834 57.110 56.400 -0.206 0.000 0.801 111 E CB -0.079 29.530 29.700 -0.151 0.000 0.750 111 E HN 0.278 nan 8.360 nan 0.000 0.452 112 L N 1.102 122.087 121.223 -0.397 0.000 2.056 112 L HA -0.186 4.154 4.340 -0.001 0.000 0.207 112 L C 2.664 179.218 176.870 -0.528 0.000 1.078 112 L CA 1.162 55.733 54.840 -0.449 0.000 0.749 112 L CB -0.337 41.419 42.059 -0.506 0.000 0.901 112 L HN 0.062 nan 8.230 nan 0.000 0.433 113 K N 0.489 120.418 120.400 -0.785 0.000 2.057 113 K HA -0.268 4.051 4.320 -0.001 0.000 0.207 113 K C 2.052 178.603 176.600 -0.083 0.000 1.049 113 K CA 1.807 57.820 56.287 -0.456 0.000 0.931 113 K CB -0.052 32.236 32.500 -0.353 0.000 0.714 113 K HN 0.274 nan 8.250 nan 0.000 0.440 114 E N 0.678 120.803 120.200 -0.125 0.000 2.077 114 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 114 E C 1.758 178.386 176.600 0.047 0.000 0.989 114 E CA 1.384 57.778 56.400 -0.009 0.000 0.800 114 E CB 0.147 29.816 29.700 -0.051 0.000 0.746 114 E HN 0.276 nan 8.360 nan 0.000 0.452 115 K N 0.127 120.471 120.400 -0.093 0.000 2.057 115 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 115 K C 2.221 178.743 176.600 -0.130 0.000 1.049 115 K CA 1.022 57.186 56.287 -0.206 0.000 0.931 115 K CB -0.167 31.997 32.500 -0.559 0.000 0.714 115 K HN 0.132 nan 8.250 nan 0.000 0.440 116 L N 0.337 121.535 121.223 -0.043 0.000 2.093 116 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 116 L C 2.146 179.134 176.870 0.196 0.000 1.085 116 L CA 1.526 56.401 54.840 0.059 0.000 0.755 116 L CB -0.638 41.559 42.059 0.230 0.000 0.904 116 L HN 0.149 nan 8.230 nan 0.000 0.435 117 Y N 0.644 121.043 120.300 0.165 0.000 2.128 117 Y HA -0.300 4.250 4.550 -0.001 0.000 0.284 117 Y C 2.411 178.424 175.900 0.187 0.000 1.154 117 Y CA 2.249 60.481 58.100 0.220 0.000 1.149 117 Y CB -0.184 38.355 38.460 0.132 0.000 0.976 117 Y HN 0.184 nan 8.280 nan 0.000 0.505 118 K N -0.169 120.333 120.400 0.170 0.000 2.097 118 K HA -0.140 4.180 4.320 -0.001 0.000 0.206 118 K C 2.296 178.933 176.600 0.061 0.000 1.049 118 K CA 1.108 57.448 56.287 0.089 0.000 0.933 118 K CB -0.398 32.199 32.500 0.161 0.000 0.717 118 K HN 0.406 nan 8.250 nan 0.000 0.442 119 A N 0.443 123.294 122.820 0.052 0.000 2.019 119 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 119 A C 1.696 179.292 177.584 0.019 0.000 1.164 119 A CA 1.203 53.246 52.037 0.011 0.000 0.644 119 A CB -0.387 18.567 19.000 -0.076 0.000 0.805 119 A HN 0.160 nan 8.150 nan 0.000 0.449 120 F N -1.561 118.444 119.950 0.091 0.000 2.317 120 F HA 0.123 4.650 4.527 0.000 0.000 0.290 120 F C 1.875 177.660 175.800 -0.025 0.000 1.075 120 F CA 0.633 58.676 58.000 0.071 0.000 1.380 120 F CB -0.439 38.524 39.000 -0.062 0.000 1.093 120 F HN 0.221 nan 8.300 nan 0.000 0.524 121 L N 0.273 121.489 121.223 -0.012 0.000 2.093 121 L HA 0.078 4.417 4.340 -0.001 0.000 0.208 121 L C 2.396 179.296 176.870 0.051 0.000 1.085 121 L CA 1.931 56.711 54.840 -0.100 0.000 0.755 121 L CB -1.414 40.454 42.059 -0.318 0.000 0.904 121 L HN 0.133 nan 8.230 nan 0.000 0.435 122 G N -0.059 108.794 108.800 0.088 0.000 2.491 122 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.218 122 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.218 122 G C -0.579 174.398 174.900 0.127 0.000 1.180 122 G CA 1.025 46.189 45.100 0.107 0.000 0.774 122 G HN 0.365 nan 8.290 nan 0.000 0.562 123 P HA -0.024 nan 4.420 nan 0.000 0.216 123 P C 2.070 179.530 177.300 0.266 0.000 1.150 123 P CA 0.653 63.916 63.100 0.271 0.000 0.837 123 P CB -0.092 31.801 31.700 0.322 0.000 0.786 124 L N -0.522 120.815 121.223 0.189 0.000 2.046 124 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 124 L C 2.328 179.131 176.870 -0.111 0.000 1.077 124 L CA 1.642 56.374 54.840 -0.180 0.000 0.747 124 L CB -0.910 40.724 42.059 -0.707 0.000 0.896 124 L HN 0.037 nan 8.230 nan 0.000 0.432 125 E N -0.027 120.228 120.200 0.092 0.000 2.150 125 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 125 E C 2.045 178.731 176.600 0.142 0.000 0.985 125 E CA 0.914 57.459 56.400 0.242 0.000 0.814 125 E CB 0.040 29.862 29.700 0.204 0.000 0.752 125 E HN 0.180 nan 8.360 nan 0.000 0.466 126 K N 1.440 121.873 120.400 0.055 0.000 2.057 126 K HA -0.076 4.244 4.320 -0.001 0.000 0.206 126 K C 1.840 178.461 176.600 0.034 0.000 1.050 126 K CA 1.392 57.627 56.287 -0.087 0.000 0.935 126 K CB -0.378 31.878 32.500 -0.407 0.000 0.715 126 K HN 0.076 nan 8.250 nan 0.000 0.439 127 A N 0.636 123.613 122.820 0.262 0.000 1.877 127 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 127 A C 2.166 179.885 177.584 0.225 0.000 1.186 127 A CA 2.019 54.267 52.037 0.351 0.000 0.620 127 A CB -0.794 18.379 19.000 0.290 0.000 0.822 127 A HN 0.512 nan 8.150 nan 0.000 0.443 128 E N 0.257 120.604 120.200 0.245 0.000 2.058 128 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 128 E C 1.969 178.661 176.600 0.155 0.000 0.997 128 E CA 1.851 58.407 56.400 0.260 0.000 0.801 128 E CB -0.343 29.592 29.700 0.391 0.000 0.746 128 E HN 0.707 nan 8.360 nan 0.000 0.450 129 E N -0.551 119.718 120.200 0.115 0.000 2.085 129 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 129 E C 1.751 178.374 176.600 0.039 0.000 0.994 129 E CA 1.485 57.917 56.400 0.054 0.000 0.801 129 E CB -0.111 29.596 29.700 0.010 0.000 0.743 129 E HN 0.380 nan 8.360 nan 0.000 0.453 130 M N -0.949 118.678 119.600 0.046 0.000 2.561 130 M HA 0.152 4.632 4.480 -0.001 0.000 0.238 130 M C 1.149 177.505 176.300 0.092 0.000 1.131 130 M CA 0.688 56.013 55.300 0.041 0.000 1.046 130 M CB 0.958 33.558 32.600 0.000 0.000 1.532 130 M HN 0.329 nan 8.290 nan 0.000 0.497 131 G N 1.094 109.961 108.800 0.111 0.000 2.153 131 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.252 131 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.252 131 G C 0.017 174.999 174.900 0.137 0.000 0.994 131 G CA -0.188 44.982 45.100 0.116 0.000 0.698 131 G HN 0.325 nan 8.290 nan 0.000 0.521 132 V N 1.404 121.418 119.914 0.166 0.000 2.446 132 V HA 0.219 4.339 4.120 -0.001 0.000 0.276 132 V C 1.707 177.882 176.094 0.136 0.000 1.030 132 V CA 0.976 63.376 62.300 0.166 0.000 1.033 132 V CB 1.029 32.967 31.823 0.191 0.000 0.993 132 V HN 0.742 nan 8.190 nan 0.000 0.477 133 E N 4.044 124.312 120.200 0.113 0.000 2.152 133 E HA -0.053 4.297 4.350 -0.001 0.000 0.192 133 E C 0.713 177.373 176.600 0.101 0.000 0.983 133 E CA 0.807 57.270 56.400 0.106 0.000 0.818 133 E CB 0.171 29.922 29.700 0.086 0.000 0.758 133 E HN 0.667 nan 8.360 nan 0.000 0.467 134 S N 0.236 115.985 115.700 0.081 0.000 2.526 134 S HA 0.675 5.145 4.470 -0.001 0.000 0.293 134 S C -0.618 174.003 174.600 0.035 0.000 1.092 134 S CA -1.000 57.250 58.200 0.084 0.000 0.980 134 S CB 2.145 65.399 63.200 0.091 0.000 1.048 134 S HN 0.322 nan 8.310 nan 0.000 0.483 135 I N 1.046 121.648 120.570 0.053 0.000 2.722 135 I HA 0.718 4.887 4.170 -0.001 0.000 0.292 135 I C -1.437 174.679 176.117 -0.000 0.000 1.267 135 I CA -0.784 60.480 61.300 -0.060 0.000 1.036 135 I CB 1.869 39.807 38.000 -0.103 0.000 1.281 135 I HN 1.043 nan 8.210 nan 0.000 0.423 136 A N 6.504 129.239 122.820 -0.141 0.000 2.355 136 A HA 0.840 5.160 4.320 -0.001 0.000 0.317 136 A C -1.706 175.757 177.584 -0.203 0.000 1.094 136 A CA -0.334 51.616 52.037 -0.145 0.000 0.764 136 A CB 0.875 19.704 19.000 -0.285 0.000 1.230 136 A HN 0.580 nan 8.150 nan 0.000 0.448 137 F N 2.499 122.383 119.950 -0.110 0.000 2.538 137 F HA 0.673 5.200 4.527 -0.001 0.000 0.325 137 F C -1.986 173.749 175.800 -0.109 0.000 1.066 137 F CA -1.786 56.188 58.000 -0.043 0.000 0.946 137 F CB 2.905 41.927 39.000 0.036 0.000 1.199 137 F HN 0.386 nan 8.300 nan 0.000 0.473 138 P HA 0.346 nan 4.420 nan 0.000 0.288 138 P C -1.511 175.880 177.300 0.152 0.000 1.297 138 P CA -0.821 62.331 63.100 0.087 0.000 0.864 138 P CB 1.579 33.317 31.700 0.062 0.000 1.237 139 A N 1.229 124.108 122.820 0.098 0.000 2.915 139 A HA 0.289 4.608 4.320 -0.001 0.000 0.292 139 A C 0.459 178.158 177.584 0.191 0.000 1.632 139 A CA -0.316 51.818 52.037 0.161 0.000 1.337 139 A CB -1.482 17.567 19.000 0.081 0.000 1.111 139 A HN 0.306 nan 8.150 nan 0.000 0.569 140 V N 2.261 122.311 119.914 0.226 0.000 2.681 140 V HA -0.008 4.112 4.120 -0.001 0.000 0.306 140 V C 1.482 177.619 176.094 0.071 0.000 1.077 140 V CA 1.546 63.855 62.300 0.017 0.000 1.224 140 V CB 0.228 31.838 31.823 -0.355 0.000 0.879 140 V HN 1.182 nan 8.190 nan 0.000 0.494 141 S N 1.807 117.562 115.700 0.093 0.000 2.929 141 S HA -0.284 4.186 4.470 -0.001 0.000 0.271 141 S C 1.351 176.059 174.600 0.180 0.000 1.295 141 S CA 1.262 59.584 58.200 0.204 0.000 1.277 141 S CB -1.234 62.111 63.200 0.242 0.000 1.557 141 S HN 1.374 nan 8.310 nan 0.000 0.666 142 A N 0.555 123.450 122.820 0.125 0.000 2.251 142 A HA 0.572 4.892 4.320 -0.001 0.000 0.209 142 A C 1.443 179.066 177.584 0.065 0.000 1.187 142 A CA 1.064 53.160 52.037 0.097 0.000 0.823 142 A CB -0.420 18.631 19.000 0.085 0.000 0.846 142 A HN 0.773 nan 8.150 nan 0.000 0.486 143 G N -0.528 108.297 108.800 0.042 0.000 3.086 143 G HA2 0.237 4.197 3.960 -0.001 0.000 0.159 143 G HA3 0.237 4.197 3.960 -0.001 0.000 0.159 143 G C 1.098 176.016 174.900 0.030 0.000 1.654 143 G CA 0.156 45.258 45.100 0.005 0.000 1.078 143 G HN 0.263 nan 8.290 nan 0.000 0.558 144 I N -0.804 119.762 120.570 -0.007 0.000 2.700 144 I HA -0.078 4.091 4.170 -0.001 0.000 0.261 144 I C 1.634 177.880 176.117 0.215 0.000 1.219 144 I CA 0.715 62.051 61.300 0.060 0.000 1.463 144 I CB 0.034 38.050 38.000 0.027 0.000 1.092 144 I HN 0.284 nan 8.210 nan 0.000 0.452 145 Y N 1.368 121.698 120.300 0.050 0.000 2.616 145 Y HA 0.111 4.661 4.550 -0.001 0.000 0.296 145 Y C 2.005 177.944 175.900 0.065 0.000 1.154 145 Y CA 0.236 58.371 58.100 0.058 0.000 1.325 145 Y CB -1.145 37.355 38.460 0.067 0.000 1.007 145 Y HN 0.364 nan 8.280 nan 0.000 0.542 146 G N -0.061 108.866 108.800 0.212 0.000 2.249 146 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.273 146 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.273 146 G C -0.038 174.948 174.900 0.144 0.000 1.036 146 G CA 0.224 45.410 45.100 0.143 0.000 0.824 146 G HN 0.351 nan 8.290 nan 0.000 0.504 147 c N 0.071 118.774 118.600 0.171 0.000 2.369 147 c HA 0.449 5.019 4.570 -0.001 0.000 0.358 147 c C 0.956 175.085 174.090 0.064 0.000 1.274 147 c CA -0.664 55.775 56.329 0.184 0.000 1.935 147 c CB 0.593 43.275 42.510 0.286 0.000 2.431 147 c HN 0.702 nan 8.230 nan 0.000 0.545 148 D N 1.657 122.038 120.400 -0.031 0.000 2.520 148 D HA -0.018 4.622 4.640 -0.001 0.000 0.243 148 D C 1.043 177.269 176.300 -0.123 0.000 1.160 148 D CA -0.160 53.775 54.000 -0.109 0.000 0.877 148 D CB 0.542 41.217 40.800 -0.208 0.000 1.150 148 D HN 0.462 nan 8.370 nan 0.000 0.494 149 L N 4.288 125.477 121.223 -0.058 0.000 2.043 149 L HA -0.177 4.163 4.340 -0.001 0.000 0.212 149 L C 1.951 178.784 176.870 -0.062 0.000 1.075 149 L CA 2.058 56.879 54.840 -0.032 0.000 0.752 149 L CB -0.745 41.306 42.059 -0.014 0.000 0.891 149 L HN 0.755 nan 8.230 nan 0.000 0.432 150 E N -0.963 119.178 120.200 -0.098 0.000 2.085 150 E HA -0.244 4.106 4.350 -0.001 0.000 0.194 150 E C 1.979 178.480 176.600 -0.164 0.000 0.994 150 E CA 1.186 57.522 56.400 -0.106 0.000 0.801 150 E CB 0.060 29.693 29.700 -0.111 0.000 0.743 150 E HN 0.357 nan 8.360 nan 0.000 0.453 151 K N 0.176 120.382 120.400 -0.324 0.000 2.097 151 K HA -0.080 4.240 4.320 -0.001 0.000 0.205 151 K C 2.187 178.624 176.600 -0.272 0.000 1.050 151 K CA 0.751 56.710 56.287 -0.546 0.000 0.938 151 K CB -0.377 31.282 32.500 -1.403 0.000 0.718 151 K HN 0.132 nan 8.250 nan 0.000 0.442 152 V N 1.204 121.046 119.914 -0.120 0.000 2.307 152 V HA -0.192 3.928 4.120 -0.001 0.000 0.245 152 V C 2.493 178.686 176.094 0.165 0.000 1.045 152 V CA 1.364 63.760 62.300 0.160 0.000 1.024 152 V CB -0.392 31.548 31.823 0.195 0.000 0.651 152 V HN -0.041 nan 8.190 nan 0.000 0.449 153 V N -0.167 119.783 119.914 0.060 0.000 2.407 153 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 153 V C 2.375 178.485 176.094 0.025 0.000 1.055 153 V CA 1.967 64.300 62.300 0.054 0.000 1.049 153 V CB -0.707 31.165 31.823 0.082 0.000 0.662 153 V HN 0.619 nan 8.190 nan 0.000 0.455 154 E N 0.068 120.266 120.200 -0.003 0.000 2.077 154 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 154 E C 2.310 178.924 176.600 0.023 0.000 0.989 154 E CA 1.853 58.240 56.400 -0.022 0.000 0.800 154 E CB -0.288 29.398 29.700 -0.023 0.000 0.746 154 E HN 0.600 nan 8.360 nan 0.000 0.452 155 T N 1.055 115.687 114.554 0.131 0.000 2.777 155 T HA -0.158 4.192 4.350 -0.001 0.000 0.266 155 T C 1.520 176.271 174.700 0.084 0.000 1.040 155 T CA 1.032 63.284 62.100 0.253 0.000 1.141 155 T CB -0.384 68.781 68.868 0.495 0.000 0.868 155 T HN 0.188 nan 8.240 nan 0.000 0.444 156 F N 2.116 121.821 119.950 -0.409 0.000 2.095 156 F HA -0.061 4.466 4.527 -0.001 0.000 0.298 156 F C 1.864 177.333 175.800 -0.552 0.000 1.104 156 F CA 1.150 58.524 58.000 -1.043 0.000 1.232 156 F CB -0.614 37.581 39.000 -1.342 0.000 0.987 156 F HN 0.043 nan 8.300 nan 0.000 0.475 157 L N 0.109 121.035 121.223 -0.496 0.000 2.083 157 L HA -0.202 4.138 4.340 -0.001 0.000 0.209 157 L C 2.412 179.070 176.870 -0.352 0.000 1.083 157 L CA 1.678 56.193 54.840 -0.541 0.000 0.752 157 L CB -0.837 40.987 42.059 -0.392 0.000 0.899 157 L HN 0.228 nan 8.230 nan 0.000 0.433 158 E N 0.191 120.297 120.200 -0.156 0.000 2.110 158 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 158 E C 2.325 178.989 176.600 0.107 0.000 0.988 158 E CA 1.124 57.533 56.400 0.016 0.000 0.804 158 E CB -0.134 29.644 29.700 0.131 0.000 0.745 158 E HN 0.508 nan 8.360 nan 0.000 0.458 159 A N 0.952 123.764 122.820 -0.013 0.000 1.873 159 A HA -0.137 4.183 4.320 -0.001 0.000 0.215 159 A C 2.509 179.961 177.584 -0.220 0.000 1.186 159 A CA 1.142 53.063 52.037 -0.193 0.000 0.616 159 A CB -0.646 18.097 19.000 -0.429 0.000 0.823 159 A HN 0.110 nan 8.150 nan 0.000 0.442 160 V N 0.272 119.913 119.914 -0.454 0.000 2.343 160 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 160 V C 2.431 178.464 176.094 -0.102 0.000 1.051 160 V CA 2.382 64.465 62.300 -0.362 0.000 1.036 160 V CB -0.715 30.740 31.823 -0.613 0.000 0.654 160 V HN 0.546 nan 8.190 nan 0.000 0.451 161 K N 0.277 120.605 120.400 -0.120 0.000 2.097 161 K HA -0.120 4.200 4.320 -0.001 0.000 0.206 161 K C 1.855 178.472 176.600 0.027 0.000 1.049 161 K CA 1.458 57.721 56.287 -0.040 0.000 0.933 161 K CB -0.246 32.218 32.500 -0.060 0.000 0.717 161 K HN 0.446 nan 8.250 nan 0.000 0.442 162 N N 0.358 119.103 118.700 0.075 0.000 2.446 162 N HA -0.063 4.677 4.740 -0.001 0.000 0.179 162 N C 0.292 175.883 175.510 0.134 0.000 1.054 162 N CA 0.177 53.297 53.050 0.117 0.000 0.905 162 N CB -0.097 38.521 38.487 0.219 0.000 0.973 162 N HN 0.034 nan 8.380 nan 0.000 0.448 163 F N 2.850 122.793 119.950 -0.013 0.000 2.608 163 F HA 0.012 4.539 4.527 -0.001 0.000 0.380 163 F C 0.140 175.945 175.800 0.008 0.000 1.083 163 F CA -0.220 57.776 58.000 -0.008 0.000 1.266 163 F CB 0.389 39.371 39.000 -0.031 0.000 1.076 163 F HN -0.227 nan 8.300 nan 0.000 0.574 164 K N 5.469 125.401 120.400 -0.780 0.000 2.483 164 K HA 0.690 5.010 4.320 -0.001 0.000 0.256 164 K C -0.183 175.855 176.600 -0.936 0.000 0.961 164 K CA -0.679 55.214 56.287 -0.656 0.000 0.873 164 K CB 1.531 33.863 32.500 -0.279 0.000 1.107 164 K HN 0.858 nan 8.250 nan 0.000 0.432 165 G N -0.145 108.166 108.800 -0.815 0.000 2.606 165 G HA2 0.340 4.300 3.960 -0.001 0.000 0.300 165 G HA3 0.340 4.300 3.960 -0.001 0.000 0.300 165 G C -0.155 174.653 174.900 -0.153 0.000 1.360 165 G CA -0.559 44.265 45.100 -0.460 0.000 0.783 165 G HN 0.405 nan 8.290 nan 0.000 0.484 166 S N -2.359 113.332 115.700 -0.016 0.000 2.691 166 S HA 0.404 4.873 4.470 -0.001 0.000 0.258 166 S C 2.018 176.667 174.600 0.081 0.000 1.078 166 S CA 1.416 59.633 58.200 0.028 0.000 1.000 166 S CB 0.440 63.646 63.200 0.010 0.000 0.942 166 S HN 1.426 nan 8.310 nan 0.000 0.521 167 A N 1.926 124.815 122.820 0.114 0.000 1.898 167 A HA 0.422 4.741 4.320 -0.001 0.000 0.214 167 A C 0.988 178.670 177.584 0.164 0.000 1.183 167 A CA 0.866 52.981 52.037 0.129 0.000 0.622 167 A CB -0.682 18.398 19.000 0.134 0.000 0.824 167 A HN 0.407 nan 8.150 nan 0.000 0.444 168 V N 1.140 121.201 119.914 0.245 0.000 2.470 168 V HA 0.114 4.233 4.120 -0.001 0.000 0.276 168 V C 0.724 176.950 176.094 0.220 0.000 1.040 168 V CA 0.498 62.949 62.300 0.252 0.000 1.008 168 V CB 0.772 32.800 31.823 0.341 0.000 0.990 168 V HN 0.516 nan 8.190 nan 0.000 0.477 169 K N 2.770 123.266 120.400 0.160 0.000 2.491 169 K HA 0.315 4.635 4.320 -0.001 0.000 0.211 169 K C -0.009 176.668 176.600 0.129 0.000 1.210 169 K CA -0.026 56.342 56.287 0.134 0.000 1.003 169 K CB 1.104 33.666 32.500 0.102 0.000 1.009 169 K HN 0.667 nan 8.250 nan 0.000 0.577 170 E N 1.458 121.740 120.200 0.137 0.000 2.246 170 E HA 0.359 4.709 4.350 -0.001 0.000 0.266 170 E C -1.427 175.275 176.600 0.171 0.000 0.880 170 E CA -0.656 55.833 56.400 0.148 0.000 0.762 170 E CB 2.898 32.684 29.700 0.142 0.000 1.180 170 E HN -0.203 nan 8.360 nan 0.000 0.416 171 V N 1.532 121.561 119.914 0.192 0.000 2.709 171 V HA 0.815 4.934 4.120 -0.001 0.000 0.308 171 V C -0.709 175.541 176.094 0.261 0.000 1.062 171 V CA -0.680 61.764 62.300 0.239 0.000 0.901 171 V CB 1.797 33.743 31.823 0.205 0.000 1.003 171 V HN 0.791 nan 8.190 nan 0.000 0.425 172 A N 3.917 126.879 122.820 0.237 0.000 2.475 172 A HA 0.925 5.245 4.320 -0.001 0.000 0.301 172 A C -1.636 175.969 177.584 0.034 0.000 1.059 172 A CA -0.597 51.485 52.037 0.076 0.000 0.710 172 A CB 1.803 20.617 19.000 -0.310 0.000 1.288 172 A HN 0.910 nan 8.150 nan 0.000 0.408 173 L N 2.522 123.708 121.223 -0.061 0.000 2.305 173 L HA 0.704 5.043 4.340 -0.001 0.000 0.284 173 L C -1.124 175.603 176.870 -0.238 0.000 1.013 173 L CA -0.282 54.393 54.840 -0.274 0.000 0.819 173 L CB 1.533 43.337 42.059 -0.425 0.000 1.227 173 L HN 0.413 nan 8.230 nan 0.000 0.417 174 V N 6.476 126.263 119.914 -0.211 0.000 2.384 174 V HA 0.532 4.651 4.120 -0.001 0.000 0.287 174 V C -0.154 175.893 176.094 -0.078 0.000 1.020 174 V CA -0.563 61.639 62.300 -0.162 0.000 0.850 174 V CB 1.458 33.179 31.823 -0.170 0.000 0.987 174 V HN 0.515 nan 8.190 nan 0.000 0.436 175 I N 4.083 124.615 120.570 -0.064 0.000 2.433 175 I HA 0.304 4.473 4.170 -0.001 0.000 0.292 175 I C 0.497 176.631 176.117 0.029 0.000 1.001 175 I CA -0.482 60.811 61.300 -0.013 0.000 1.119 175 I CB 1.667 39.637 38.000 -0.050 0.000 1.289 175 I HN 0.666 nan 8.210 nan 0.000 0.438 176 Y N 4.875 125.157 120.300 -0.031 0.000 2.130 176 Y HA -0.127 4.423 4.550 -0.000 0.000 0.287 176 Y C 1.110 176.999 175.900 -0.018 0.000 1.124 176 Y CA 1.189 59.278 58.100 -0.018 0.000 1.118 176 Y CB 0.292 38.746 38.460 -0.010 0.000 0.994 176 Y HN 0.596 nan 8.280 nan 0.000 0.497 177 D N -0.202 120.295 120.400 0.162 0.000 2.256 177 D HA 0.082 4.721 4.640 -0.001 0.000 0.250 177 D C 0.816 177.116 176.300 0.001 0.000 1.093 177 D CA -0.352 53.694 54.000 0.077 0.000 0.882 177 D CB 1.412 42.279 40.800 0.110 0.000 1.185 177 D HN 0.214 nan 8.370 nan 0.000 0.437 178 R N 1.737 122.222 120.500 -0.024 0.000 2.091 178 R HA -0.191 4.148 4.340 -0.001 0.000 0.238 178 R C 2.118 178.404 176.300 -0.022 0.000 1.136 178 R CA 1.582 57.661 56.100 -0.034 0.000 0.959 178 R CB -0.002 30.277 30.300 -0.034 0.000 0.856 178 R HN 0.538 nan 8.270 nan 0.000 0.437 179 K N -0.351 120.044 120.400 -0.008 0.000 2.032 179 K HA -0.132 4.187 4.320 -0.001 0.000 0.209 179 K C 1.927 178.521 176.600 -0.011 0.000 1.048 179 K CA 2.092 58.375 56.287 -0.006 0.000 0.927 179 K CB -0.057 32.444 32.500 0.003 0.000 0.712 179 K HN 0.089 nan 8.250 nan 0.000 0.441 180 S N 0.228 115.925 115.700 -0.004 0.000 2.402 180 S HA -0.064 4.406 4.470 -0.001 0.000 0.229 180 S C 1.931 176.513 174.600 -0.031 0.000 1.021 180 S CA 0.928 59.123 58.200 -0.009 0.000 0.974 180 S CB -0.119 63.086 63.200 0.008 0.000 0.800 180 S HN 0.515 nan 8.310 nan 0.000 0.484 181 A N 1.637 124.432 122.820 -0.041 0.000 1.972 181 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 181 A C 1.974 179.508 177.584 -0.083 0.000 1.169 181 A CA 1.333 53.324 52.037 -0.077 0.000 0.635 181 A CB -0.440 18.514 19.000 -0.078 0.000 0.810 181 A HN 0.538 nan 8.150 nan 0.000 0.446 182 E N -0.439 119.728 120.200 -0.054 0.000 2.106 182 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 182 E C 1.964 178.539 176.600 -0.042 0.000 0.984 182 E CA 1.127 57.500 56.400 -0.045 0.000 0.806 182 E CB -0.226 29.458 29.700 -0.028 0.000 0.750 182 E HN 0.402 nan 8.360 nan 0.000 0.458 183 V N 1.485 121.378 119.914 -0.035 0.000 2.295 183 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 183 V C 2.343 178.421 176.094 -0.025 0.000 1.049 183 V CA 1.931 64.215 62.300 -0.028 0.000 1.024 183 V CB -0.717 31.092 31.823 -0.024 0.000 0.648 183 V HN 0.322 nan 8.190 nan 0.000 0.447 184 A N -0.209 122.587 122.820 -0.041 0.000 1.902 184 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 184 A C 2.167 179.725 177.584 -0.044 0.000 1.181 184 A CA 2.084 54.107 52.037 -0.024 0.000 0.623 184 A CB -0.615 18.322 19.000 -0.105 0.000 0.818 184 A HN 0.452 nan 8.150 nan 0.000 0.443 185 L N 0.192 121.325 121.223 -0.150 0.000 2.012 185 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 185 L C 2.303 179.132 176.870 -0.067 0.000 1.073 185 L CA 2.741 57.479 54.840 -0.170 0.000 0.748 185 L CB -0.629 41.367 42.059 -0.104 0.000 0.891 185 L HN 0.484 nan 8.230 nan 0.000 0.431 186 K N -1.105 119.276 120.400 -0.032 0.000 2.113 186 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 186 K C 1.807 178.398 176.600 -0.014 0.000 1.047 186 K CA 2.008 58.285 56.287 -0.017 0.000 0.928 186 K CB -0.113 32.378 32.500 -0.015 0.000 0.716 186 K HN 0.344 nan 8.250 nan 0.000 0.446 187 V N 0.639 120.562 119.914 0.016 0.000 2.453 187 V HA -0.178 3.941 4.120 -0.001 0.000 0.247 187 V C 1.978 178.056 176.094 -0.026 0.000 1.048 187 V CA 1.555 63.860 62.300 0.010 0.000 1.049 187 V CB -0.554 31.293 31.823 0.040 0.000 0.672 187 V HN 0.253 nan 8.190 nan 0.000 0.457 188 F N 0.804 120.568 119.950 -0.310 0.000 2.051 188 F HA -0.181 4.346 4.527 -0.001 0.000 0.296 188 F C 2.634 178.057 175.800 -0.627 0.000 1.122 188 F CA 1.946 59.610 58.000 -0.560 0.000 1.201 188 F CB -0.244 38.191 39.000 -0.942 0.000 0.978 188 F HN 0.141 nan 8.300 nan 0.000 0.472 189 E N -0.247 119.739 120.200 -0.357 0.000 2.153 189 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 189 E C 2.100 178.684 176.600 -0.026 0.000 0.988 189 E CA 0.858 57.194 56.400 -0.107 0.000 0.811 189 E CB -0.297 29.434 29.700 0.052 0.000 0.746 189 E HN 0.353 nan 8.360 nan 0.000 0.466 190 R N 0.346 120.815 120.500 -0.052 0.000 2.236 190 R HA 0.018 4.358 4.340 -0.001 0.000 0.208 190 R C 1.235 177.507 176.300 -0.047 0.000 1.036 190 R CA 0.904 56.985 56.100 -0.032 0.000 1.001 190 R CB 0.318 30.600 30.300 -0.030 0.000 0.896 190 R HN -0.037 nan 8.270 nan 0.000 0.464 191 S N -0.491 115.155 115.700 -0.091 0.000 2.578 191 S HA 0.296 4.766 4.470 -0.001 0.000 0.228 191 S C 0.123 174.667 174.600 -0.094 0.000 1.022 191 S CA -0.382 57.755 58.200 -0.105 0.000 0.967 191 S CB 0.628 63.731 63.200 -0.162 0.000 0.914 191 S HN 0.082 nan 8.310 nan 0.000 0.515 192 L N 0.000 121.185 121.223 -0.063 0.000 2.949 192 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 192 L CA 0.000 54.863 54.840 0.038 0.000 0.813 192 L CB 0.000 42.119 42.059 0.100 0.000 0.961 192 L HN 0.000 nan 8.230 nan 0.000 0.502