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 3c5x_1_A DATA FIRST_RESID -3 DATA SEQUENCE YFQGMRcIGM SNRDFVEGVS GGSWVDIVLE HGScVTTMAK NKPTLDFELI DATA SEQUENCE KTEAKQPATL RKYcIEAKLT NTTTESRcPT QGEPSLNEEQ DKRFVcKHSM DATA SEQUENCE VDRGWGNGcG LFGKGGIVTc AMFRcKKNME GKVVQPENLE YTIVITPHSG DATA SEQUENCE EEHXXXXXXG KHGKEIKITP QSSITEAELT GYGTVTMEcS PRXGLXFNEM DATA SEQUENCE VLLQMENKAW LVHRQWFLDL PLPWLPGADT QGSNWIQKET LVTFKNPHAK DATA SEQUENCE KQDVVVLGSQ EGAMHTALTG ATEIQMSSGN LLFTGHLKcR LRMDKLQLKG DATA SEQUENCE MSYSMcTGKF KVVKEIAETQ HGTIVIRVQY EGDGSPcKIP FEIMDLEKRH DATA SEQUENCE VLGRLITVNP IVTEKDSPVN IEAEPPFGDS YIIIGVEPGQ LKLNWFKK 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 -3 Y HA 0.000 nan 4.550 nan 0.000 0.201 -3 Y C 0.000 176.022 175.900 0.203 0.000 1.272 -3 Y CA 0.000 58.163 58.100 0.105 0.000 1.940 -3 Y CB 0.000 38.553 38.460 0.156 0.000 1.050 -2 F N -0.226 119.626 119.950 -0.163 0.000 2.645 -2 F HA 0.618 5.138 4.527 -0.011 0.000 0.310 -2 F C -0.352 175.360 175.800 -0.146 0.000 1.102 -2 F CA -1.795 56.140 58.000 -0.108 0.000 0.952 -2 F CB 1.527 40.441 39.000 -0.144 0.000 1.326 -2 F HN -0.096 nan 8.300 nan 0.000 0.456 -1 Q N 1.459 121.287 119.800 0.047 0.000 2.244 -1 Q HA 0.410 4.743 4.340 -0.012 0.000 0.276 -1 Q C 0.826 176.697 176.000 -0.215 0.000 1.122 -1 Q CA 1.579 57.325 55.803 -0.095 0.000 0.920 -1 Q CB 0.264 28.981 28.738 -0.034 0.000 1.186 -1 Q HN 1.243 nan 8.270 nan 0.000 0.393 0 G N 3.105 111.690 108.800 -0.357 0.000 2.231 0 G HA2 -0.283 3.670 3.960 -0.012 0.000 0.206 0 G HA3 -0.283 3.670 3.960 -0.012 0.000 0.206 0 G C 0.576 175.209 174.900 -0.445 0.000 0.996 0 G CA 0.269 45.124 45.100 -0.408 0.000 0.645 0 G HN 0.659 nan 8.290 nan 0.000 0.498 1 M N 0.438 119.493 119.600 -0.907 0.000 2.117 1 M HA 0.039 4.512 4.480 -0.012 0.000 0.262 1 M C 2.453 178.486 176.300 -0.445 0.000 1.065 1 M CA 2.405 57.071 55.300 -1.057 0.000 1.114 1 M CB -0.202 31.342 32.600 -1.760 0.000 1.361 1 M HN 0.399 nan 8.290 nan 0.000 0.408 2 R N -0.538 119.757 120.500 -0.341 0.000 2.096 2 R HA -0.244 4.089 4.340 -0.012 0.000 0.240 2 R C 2.443 178.676 176.300 -0.111 0.000 1.139 2 R CA 2.234 58.224 56.100 -0.182 0.000 0.952 2 R CB -0.880 29.336 30.300 -0.141 0.000 0.854 2 R HN 0.614 nan 8.270 nan 0.000 0.436 3 c N 0.204 118.741 118.600 -0.105 0.000 2.440 3 c HA 0.043 4.606 4.570 -0.012 0.000 0.278 3 c C 2.555 176.614 174.090 -0.052 0.000 1.295 3 c CA 0.331 56.610 56.329 -0.084 0.000 1.738 3 c CB -0.921 41.530 42.510 -0.099 0.000 1.987 3 c HN 0.596 nan 8.230 nan 0.000 0.492 4 I N 1.046 121.619 120.570 0.004 0.000 2.286 4 I HA -0.100 4.062 4.170 -0.012 0.000 0.248 4 I C 2.615 178.846 176.117 0.191 0.000 1.115 4 I CA 1.799 63.173 61.300 0.122 0.000 1.392 4 I CB -0.726 37.373 38.000 0.165 0.000 1.065 4 I HN 0.527 nan 8.210 nan 0.000 0.418 5 G N 0.309 109.151 108.800 0.070 0.000 2.598 5 G HA2 0.012 3.965 3.960 -0.012 0.000 0.215 5 G HA3 0.012 3.965 3.960 -0.012 0.000 0.215 5 G C 0.858 175.817 174.900 0.098 0.000 1.131 5 G CA -0.149 44.994 45.100 0.072 0.000 0.785 5 G HN 0.156 nan 8.290 nan 0.000 0.539 6 M N 1.359 121.024 119.600 0.110 0.000 2.235 6 M HA 0.147 4.620 4.480 -0.012 0.000 0.351 6 M C 1.761 178.191 176.300 0.217 0.000 1.178 6 M CA -0.258 55.105 55.300 0.105 0.000 1.143 6 M CB 1.726 34.350 32.600 0.039 0.000 1.530 6 M HN 0.181 nan 8.290 nan 0.000 0.461 7 S N 1.315 117.106 115.700 0.151 0.000 2.436 7 S HA 0.036 4.499 4.470 -0.012 0.000 0.228 7 S C 0.569 175.293 174.600 0.206 0.000 1.014 7 S CA 0.376 58.675 58.200 0.165 0.000 0.950 7 S CB -0.095 63.150 63.200 0.075 0.000 0.784 7 S HN 0.700 nan 8.310 nan 0.000 0.504 8 N N 2.571 121.349 118.700 0.131 0.000 2.645 8 N HA 0.302 5.035 4.740 -0.012 0.000 0.233 8 N C -0.804 174.728 175.510 0.037 0.000 1.058 8 N CA 0.052 53.156 53.050 0.090 0.000 0.942 8 N CB 0.849 39.369 38.487 0.056 0.000 1.210 8 N HN 0.440 nan 8.380 nan 0.000 0.512 9 R N 1.571 122.084 120.500 0.021 0.000 2.502 9 R HA 0.271 4.604 4.340 -0.012 0.000 0.300 9 R C -1.562 174.643 176.300 -0.158 0.000 0.984 9 R CA -0.551 55.437 56.100 -0.186 0.000 0.882 9 R CB 1.322 31.311 30.300 -0.519 0.000 1.180 9 R HN 0.208 nan 8.270 nan 0.000 0.444 10 D N 3.441 123.726 120.400 -0.192 0.000 2.181 10 D HA 0.286 4.919 4.640 -0.012 0.000 0.248 10 D C -0.901 175.246 176.300 -0.254 0.000 1.020 10 D CA 0.054 53.999 54.000 -0.092 0.000 0.891 10 D CB 1.240 42.010 40.800 -0.050 0.000 1.187 10 D HN 0.306 nan 8.370 nan 0.000 0.443 11 F N 0.813 120.726 119.950 -0.061 0.000 2.427 11 F HA 0.333 4.853 4.527 -0.012 0.000 0.348 11 F C 0.106 175.878 175.800 -0.047 0.000 1.125 11 F CA -0.704 57.255 58.000 -0.067 0.000 0.989 11 F CB 1.551 40.513 39.000 -0.063 0.000 1.165 11 F HN -0.108 nan 8.300 nan 0.000 0.442 12 V N 2.814 122.765 119.914 0.062 0.000 2.680 12 V HA 0.590 4.703 4.120 -0.012 0.000 0.309 12 V C -0.745 175.369 176.094 0.033 0.000 1.052 12 V CA -0.850 61.468 62.300 0.030 0.000 0.908 12 V CB 2.047 33.850 31.823 -0.032 0.000 1.001 12 V HN 0.742 nan 8.190 nan 0.000 0.431 13 E N 1.522 121.740 120.200 0.029 0.000 2.321 13 E HA 0.604 4.947 4.350 -0.012 0.000 0.278 13 E C -0.331 176.279 176.600 0.016 0.000 0.902 13 E CA -0.568 55.846 56.400 0.024 0.000 0.758 13 E CB 2.091 31.810 29.700 0.032 0.000 1.213 13 E HN 0.884 nan 8.360 nan 0.000 0.426 14 G N 1.160 109.967 108.800 0.012 0.000 2.415 14 G HA2 0.309 4.262 3.960 -0.012 0.000 0.269 14 G HA3 0.309 4.262 3.960 -0.012 0.000 0.269 14 G C 0.864 175.771 174.900 0.012 0.000 1.209 14 G CA -0.209 44.899 45.100 0.014 0.000 0.835 14 G HN 0.524 nan 8.290 nan 0.000 0.534 15 V N -0.429 119.493 119.914 0.013 0.000 3.573 15 V HA 0.249 4.361 4.120 -0.012 0.000 0.270 15 V C 1.055 177.154 176.094 0.008 0.000 1.221 15 V CA 0.946 63.252 62.300 0.011 0.000 1.163 15 V CB -0.582 31.248 31.823 0.011 0.000 0.847 15 V HN 0.523 nan 8.190 nan 0.000 0.468 16 S N -0.630 115.074 115.700 0.007 0.000 2.745 16 S HA 0.830 5.293 4.470 -0.012 0.000 0.306 16 S C -0.004 174.590 174.600 -0.010 0.000 1.137 16 S CA -0.021 58.180 58.200 0.000 0.000 0.900 16 S CB 1.688 64.890 63.200 0.004 0.000 1.176 16 S HN 0.740 nan 8.310 nan 0.000 0.520 17 G N -0.590 108.200 108.800 -0.018 0.000 2.422 17 G HA2 0.522 4.475 3.960 -0.012 0.000 0.317 17 G HA3 0.522 4.475 3.960 -0.012 0.000 0.317 17 G C 0.752 175.623 174.900 -0.049 0.000 1.210 17 G CA -0.029 45.054 45.100 -0.028 0.000 0.930 17 G HN 1.689 nan 8.290 nan 0.000 0.468 18 G N 1.131 109.888 108.800 -0.072 0.000 2.179 18 G HA2 -0.162 3.791 3.960 -0.012 0.000 0.260 18 G HA3 -0.162 3.791 3.960 -0.012 0.000 0.260 18 G C 0.863 175.662 174.900 -0.168 0.000 0.977 18 G CA 0.906 45.936 45.100 -0.117 0.000 0.641 18 G HN 1.854 nan 8.290 nan 0.000 0.533 19 S N -1.027 114.604 115.700 -0.115 0.000 2.707 19 S HA 0.691 5.154 4.470 -0.012 0.000 0.276 19 S C 0.282 174.819 174.600 -0.106 0.000 1.179 19 S CA -0.553 57.588 58.200 -0.100 0.000 0.992 19 S CB 1.212 64.414 63.200 0.003 0.000 1.030 19 S HN 0.451 nan 8.310 nan 0.000 0.554 20 W N -0.208 121.076 121.300 -0.027 0.000 2.161 20 W HA 0.552 5.205 4.660 -0.012 0.000 0.344 20 W C -0.559 175.932 176.519 -0.047 0.000 1.262 20 W CA -0.513 56.808 57.345 -0.039 0.000 1.270 20 W CB 0.706 30.141 29.460 -0.042 0.000 1.126 20 W HN 0.438 nan 8.180 nan 0.000 0.598 21 V N 2.449 122.509 119.914 0.244 0.000 2.686 21 V HA 0.194 4.307 4.120 -0.012 0.000 0.306 21 V C -0.597 175.515 176.094 0.030 0.000 1.065 21 V CA -1.073 61.279 62.300 0.087 0.000 0.894 21 V CB 1.687 33.525 31.823 0.025 0.000 1.004 21 V HN 0.382 nan 8.190 nan 0.000 0.424 22 D N 4.837 125.227 120.400 -0.016 0.000 2.175 22 D HA 0.668 5.301 4.640 -0.012 0.000 0.248 22 D C -0.256 175.983 176.300 -0.101 0.000 1.047 22 D CA 0.067 54.025 54.000 -0.071 0.000 0.883 22 D CB 2.541 43.300 40.800 -0.067 0.000 1.180 22 D HN 0.616 nan 8.370 nan 0.000 0.438 23 I N -2.366 118.118 120.570 -0.143 0.000 2.994 23 I HA 0.623 4.786 4.170 -0.012 0.000 0.306 23 I C -1.282 174.757 176.117 -0.131 0.000 1.195 23 I CA -1.057 60.149 61.300 -0.157 0.000 1.001 23 I CB 2.254 40.095 38.000 -0.265 0.000 1.244 23 I HN -0.038 nan 8.210 nan 0.000 0.437 24 V N 4.661 124.517 119.914 -0.098 0.000 2.487 24 V HA 0.520 4.633 4.120 -0.012 0.000 0.298 24 V C -0.236 175.825 176.094 -0.056 0.000 1.028 24 V CA -0.451 61.810 62.300 -0.066 0.000 0.860 24 V CB 1.734 33.537 31.823 -0.034 0.000 0.991 24 V HN 0.520 nan 8.190 nan 0.000 0.427 25 L N 4.746 125.940 121.223 -0.049 0.000 2.346 25 L HA 0.742 5.075 4.340 -0.012 0.000 0.276 25 L C -0.419 176.439 176.870 -0.022 0.000 1.006 25 L CA -0.488 54.326 54.840 -0.042 0.000 0.817 25 L CB 1.953 43.979 42.059 -0.055 0.000 1.272 25 L HN 0.529 nan 8.230 nan 0.000 0.421 26 E N 1.186 121.371 120.200 -0.025 0.000 2.367 26 E HA 0.382 4.725 4.350 -0.012 0.000 0.273 26 E C -1.017 175.568 176.600 -0.026 0.000 0.903 26 E CA -0.814 55.582 56.400 -0.006 0.000 0.764 26 E CB 2.034 31.762 29.700 0.048 0.000 1.252 26 E HN 0.447 nan 8.360 nan 0.000 0.446 27 H N -0.023 119.010 119.070 -0.063 0.000 2.790 27 H HA 0.144 4.694 4.556 -0.011 0.000 0.358 27 H C 1.259 176.575 175.328 -0.020 0.000 1.103 27 H CA 1.724 57.751 56.048 -0.036 0.000 1.426 27 H CB 0.914 30.646 29.762 -0.049 0.000 1.424 27 H HN 0.890 nan 8.280 nan 0.000 0.599 28 G N 2.352 111.205 108.800 0.089 0.000 2.205 28 G HA2 -0.313 3.640 3.960 -0.012 0.000 0.261 28 G HA3 -0.313 3.640 3.960 -0.012 0.000 0.261 28 G C 0.228 175.146 174.900 0.031 0.000 0.980 28 G CA 0.486 45.619 45.100 0.056 0.000 0.632 28 G HN 0.806 nan 8.290 nan 0.000 0.533 29 S N -1.037 114.672 115.700 0.015 0.000 2.709 29 S HA 0.858 5.321 4.470 -0.012 0.000 0.302 29 S C 0.039 174.622 174.600 -0.027 0.000 1.127 29 S CA -0.203 57.998 58.200 0.000 0.000 0.905 29 S CB 2.532 65.738 63.200 0.010 0.000 1.151 29 S HN 1.850 nan 8.310 nan 0.000 0.510 30 c N -0.842 117.727 118.600 -0.052 0.000 3.236 30 c HA 0.946 5.509 4.570 -0.012 0.000 0.312 30 c C -1.038 172.985 174.090 -0.111 0.000 1.374 30 c CA -0.730 55.557 56.329 -0.070 0.000 1.455 30 c CB 0.584 43.040 42.510 -0.089 0.000 1.834 30 c HN 0.782 nan 8.230 nan 0.000 0.460 31 V N 1.141 121.007 119.914 -0.080 0.000 2.588 31 V HA 0.623 4.736 4.120 -0.012 0.000 0.304 31 V C -0.118 175.906 176.094 -0.116 0.000 1.042 31 V CA 0.023 62.251 62.300 -0.121 0.000 0.877 31 V CB 2.122 33.897 31.823 -0.080 0.000 0.996 31 V HN 1.040 nan 8.190 nan 0.000 0.425 32 T N 3.238 117.606 114.554 -0.312 0.000 2.772 32 T HA 0.491 4.834 4.350 -0.012 0.000 0.288 32 T C 0.137 174.743 174.700 -0.156 0.000 0.994 32 T CA -0.361 61.546 62.100 -0.323 0.000 0.951 32 T CB 0.979 69.406 68.868 -0.735 0.000 0.933 32 T HN 0.917 nan 8.240 nan 0.000 0.447 33 T N 2.180 116.731 114.554 -0.005 0.000 2.867 33 T HA 0.824 5.167 4.350 -0.012 0.000 0.282 33 T C -0.254 174.459 174.700 0.022 0.000 1.000 33 T CA -0.942 61.173 62.100 0.025 0.000 1.042 33 T CB 0.911 69.826 68.868 0.078 0.000 0.973 33 T HN 0.458 nan 8.240 nan 0.000 0.465 34 M N 1.462 121.078 119.600 0.027 0.000 2.531 34 M HA 0.758 5.231 4.480 -0.012 0.000 0.286 34 M C -0.961 175.351 176.300 0.021 0.000 1.232 34 M CA -0.994 54.319 55.300 0.023 0.000 0.877 34 M CB 2.764 35.386 32.600 0.036 0.000 1.726 34 M HN 1.005 nan 8.290 nan 0.000 0.463 35 A N 1.281 124.110 122.820 0.015 0.000 2.604 35 A HA 0.574 4.887 4.320 -0.012 0.000 0.295 35 A C -1.476 176.114 177.584 0.010 0.000 1.067 35 A CA -0.853 51.190 52.037 0.011 0.000 0.683 35 A CB 1.649 20.652 19.000 0.006 0.000 1.281 35 A HN 0.818 nan 8.150 nan 0.000 0.407 36 K N 1.568 121.973 120.400 0.008 0.000 2.472 36 K HA 0.067 4.380 4.320 -0.012 0.000 0.280 36 K C 0.057 176.663 176.600 0.009 0.000 1.028 36 K CA 0.700 56.992 56.287 0.009 0.000 1.045 36 K CB -0.089 32.415 32.500 0.007 0.000 0.902 36 K HN 0.665 nan 8.250 nan 0.000 0.478 37 N N 1.976 120.685 118.700 0.014 0.000 2.800 37 N HA -0.182 4.551 4.740 -0.012 0.000 0.250 37 N C -1.336 174.188 175.510 0.023 0.000 1.078 37 N CA 1.225 54.286 53.050 0.018 0.000 0.804 37 N CB -0.661 37.833 38.487 0.012 0.000 1.135 37 N HN 0.595 nan 8.380 nan 0.000 0.565 38 K N 0.352 120.765 120.400 0.022 0.000 2.375 38 K HA 0.439 4.752 4.320 -0.012 0.000 0.249 38 K C -2.353 174.259 176.600 0.021 0.000 0.942 38 K CA -1.579 54.723 56.287 0.026 0.000 0.806 38 K CB 2.370 34.879 32.500 0.015 0.000 1.227 38 K HN -0.167 nan 8.250 nan 0.000 0.430 39 P HA -0.028 nan 4.420 nan 0.000 0.269 39 P C -0.676 176.588 177.300 -0.059 0.000 1.209 39 P CA -0.113 62.969 63.100 -0.029 0.000 0.776 39 P CB 0.567 32.190 31.700 -0.128 0.000 0.876 40 T N 3.169 117.696 114.554 -0.045 0.000 2.869 40 T HA 0.359 4.702 4.350 -0.012 0.000 0.295 40 T C 0.095 174.756 174.700 -0.065 0.000 0.987 40 T CA 0.140 62.217 62.100 -0.038 0.000 1.109 40 T CB 0.007 68.855 68.868 -0.033 0.000 0.932 40 T HN 0.161 nan 8.240 nan 0.000 0.518 41 L N 3.368 124.556 121.223 -0.058 0.000 2.354 41 L HA 0.545 4.878 4.340 -0.012 0.000 0.269 41 L C -0.244 176.568 176.870 -0.097 0.000 1.005 41 L CA -0.702 54.063 54.840 -0.126 0.000 0.819 41 L CB 2.029 44.005 42.059 -0.138 0.000 1.311 41 L HN 0.534 nan 8.230 nan 0.000 0.423 42 D N 1.631 121.898 120.400 -0.221 0.000 2.278 42 D HA 0.530 5.163 4.640 -0.012 0.000 0.245 42 D C -1.057 175.053 176.300 -0.316 0.000 1.052 42 D CA 0.163 54.073 54.000 -0.151 0.000 0.834 42 D CB 1.577 42.316 40.800 -0.103 0.000 1.194 42 D HN 0.105 nan 8.370 nan 0.000 0.481 43 F N 0.760 120.635 119.950 -0.124 0.000 2.520 43 F HA 0.369 4.889 4.527 -0.012 0.000 0.322 43 F C 0.490 176.227 175.800 -0.106 0.000 1.103 43 F CA -0.754 57.183 58.000 -0.105 0.000 0.926 43 F CB 2.273 41.216 39.000 -0.095 0.000 1.154 43 F HN 0.105 nan 8.300 nan 0.000 0.453 44 E N 3.192 123.425 120.200 0.054 0.000 2.291 44 E HA 0.345 4.688 4.350 -0.012 0.000 0.276 44 E C -1.982 174.598 176.600 -0.032 0.000 0.896 44 E CA -1.019 55.376 56.400 -0.008 0.000 0.774 44 E CB 2.011 31.685 29.700 -0.043 0.000 1.227 44 E HN 0.594 nan 8.360 nan 0.000 0.413 45 L N 7.091 128.262 121.223 -0.085 0.000 2.315 45 L HA 0.299 4.632 4.340 -0.012 0.000 0.283 45 L C 0.345 177.054 176.870 -0.268 0.000 1.089 45 L CA 0.444 55.186 54.840 -0.163 0.000 0.833 45 L CB 0.496 42.414 42.059 -0.235 0.000 1.170 45 L HN 0.752 nan 8.230 nan 0.000 0.442 46 I N 1.052 121.532 120.570 -0.150 0.000 3.708 46 I HA 0.377 4.540 4.170 -0.012 0.000 0.302 46 I C 0.429 176.557 176.117 0.017 0.000 1.255 46 I CA -0.162 61.093 61.300 -0.075 0.000 1.362 46 I CB 0.021 38.018 38.000 -0.006 0.000 1.100 46 I HN 0.568 nan 8.210 nan 0.000 0.434 47 K N 0.801 121.218 120.400 0.027 0.000 2.542 47 K HA 0.507 4.820 4.320 -0.012 0.000 0.259 47 K C -1.483 175.196 176.600 0.132 0.000 0.932 47 K CA -0.443 55.941 56.287 0.161 0.000 0.820 47 K CB 2.462 35.007 32.500 0.076 0.000 1.345 47 K HN -0.027 nan 8.250 nan 0.000 0.432 48 T N 2.965 117.610 114.554 0.152 0.000 2.965 48 T HA 0.271 4.614 4.350 -0.012 0.000 0.306 48 T C -1.550 173.150 174.700 0.000 0.000 0.991 48 T CA -0.761 61.299 62.100 -0.068 0.000 1.001 48 T CB 0.909 69.768 68.868 -0.014 0.000 0.984 48 T HN 0.652 nan 8.240 nan 0.000 0.446 49 E N 1.823 121.994 120.200 -0.049 0.000 2.367 49 E HA 0.795 5.138 4.350 -0.012 0.000 0.273 49 E C -1.168 175.450 176.600 0.031 0.000 0.903 49 E CA -1.400 55.031 56.400 0.051 0.000 0.764 49 E CB 1.867 31.572 29.700 0.009 0.000 1.252 49 E HN 0.511 nan 8.360 nan 0.000 0.446 50 A N 2.588 125.475 122.820 0.112 0.000 2.290 50 A HA 0.465 4.778 4.320 -0.012 0.000 0.310 50 A C -0.573 177.017 177.584 0.010 0.000 1.202 50 A CA -0.704 51.353 52.037 0.035 0.000 0.837 50 A CB 0.612 19.648 19.000 0.060 0.000 1.139 50 A HN 0.525 nan 8.150 nan 0.000 0.509 51 K N 2.060 122.454 120.400 -0.010 0.000 2.244 51 K HA 0.336 4.649 4.320 -0.012 0.000 0.260 51 K C -0.672 175.920 176.600 -0.014 0.000 0.951 51 K CA -0.768 55.513 56.287 -0.009 0.000 0.826 51 K CB 1.346 33.843 32.500 -0.004 0.000 1.108 51 K HN 0.679 nan 8.250 nan 0.000 0.433 52 Q N 0.350 120.143 119.800 -0.012 0.000 2.423 52 Q HA -0.153 4.180 4.340 -0.012 0.000 0.332 52 Q C -2.197 173.791 176.000 -0.021 0.000 1.355 52 Q CA 0.496 56.292 55.803 -0.012 0.000 0.947 52 Q CB -2.054 26.680 28.738 -0.007 0.000 1.189 52 Q HN 0.575 nan 8.270 nan 0.000 0.418 53 P HA 0.334 nan 4.420 nan 0.000 0.271 53 P C -0.357 176.919 177.300 -0.041 0.000 1.218 53 P CA -0.081 62.987 63.100 -0.054 0.000 0.780 53 P CB 0.789 32.442 31.700 -0.079 0.000 0.901 54 A N 2.846 125.641 122.820 -0.043 0.000 2.488 54 A HA 0.246 4.559 4.320 -0.012 0.000 0.249 54 A C 0.528 178.096 177.584 -0.027 0.000 1.083 54 A CA 0.184 52.205 52.037 -0.027 0.000 0.768 54 A CB -0.671 18.316 19.000 -0.022 0.000 1.017 54 A HN 0.528 nan 8.150 nan 0.000 0.496 55 T N 3.862 118.411 114.554 -0.008 0.000 2.761 55 T HA 0.208 4.551 4.350 -0.012 0.000 0.296 55 T C 1.394 176.102 174.700 0.013 0.000 0.934 55 T CA -0.192 61.911 62.100 0.005 0.000 1.091 55 T CB 0.615 69.499 68.868 0.027 0.000 0.896 55 T HN 0.569 nan 8.240 nan 0.000 0.515 56 L N 2.984 124.213 121.223 0.011 0.000 2.102 56 L HA 0.317 4.650 4.340 -0.012 0.000 0.202 56 L C 0.992 177.908 176.870 0.077 0.000 1.076 56 L CA 1.175 56.038 54.840 0.038 0.000 0.761 56 L CB 0.195 42.273 42.059 0.031 0.000 0.921 56 L HN 0.517 nan 8.230 nan 0.000 0.444 57 R N -0.560 120.027 120.500 0.145 0.000 2.604 57 R HA 0.277 4.610 4.340 -0.012 0.000 0.261 57 R C -1.471 174.895 176.300 0.110 0.000 1.080 57 R CA -0.611 55.533 56.100 0.073 0.000 0.917 57 R CB 1.460 31.677 30.300 -0.139 0.000 1.252 57 R HN -0.157 nan 8.270 nan 0.000 0.456 58 K N 2.549 122.989 120.400 0.066 0.000 2.206 58 K HA 0.361 4.674 4.320 -0.012 0.000 0.264 58 K C -1.431 175.331 176.600 0.269 0.000 0.967 58 K CA -0.574 55.832 56.287 0.199 0.000 0.844 58 K CB 1.245 33.871 32.500 0.210 0.000 1.099 58 K HN 0.374 nan 8.250 nan 0.000 0.441 59 Y N 0.792 121.351 120.300 0.432 0.000 2.393 59 Y HA 0.212 4.760 4.550 -0.003 0.000 0.341 59 Y C 0.049 176.071 175.900 0.204 0.000 0.988 59 Y CA -0.989 57.319 58.100 0.346 0.000 1.078 59 Y CB 1.483 40.024 38.460 0.135 0.000 1.203 59 Y HN 0.554 nan 8.280 nan 0.000 0.453 60 c N 6.464 125.143 118.600 0.131 0.000 2.435 60 c HA 0.471 5.034 4.570 -0.012 0.000 0.375 60 c C 1.398 175.442 174.090 -0.077 0.000 1.281 60 c CA -0.445 55.709 56.329 -0.291 0.000 1.963 60 c CB -1.673 40.305 42.510 -0.886 0.000 2.490 60 c HN 0.909 nan 8.230 nan 0.000 0.557 61 I N 1.476 122.006 120.570 -0.067 0.000 4.154 61 I HA 0.470 4.633 4.170 -0.012 0.000 0.334 61 I C 0.119 176.180 176.117 -0.094 0.000 1.371 61 I CA 0.137 61.403 61.300 -0.057 0.000 1.110 61 I CB -0.218 37.770 38.000 -0.021 0.000 1.085 61 I HN 0.709 nan 8.210 nan 0.000 0.398 62 E N 1.816 121.934 120.200 -0.137 0.000 2.343 62 E HA 0.740 5.083 4.350 -0.012 0.000 0.286 62 E C -1.706 174.737 176.600 -0.263 0.000 0.915 62 E CA -0.587 55.714 56.400 -0.165 0.000 0.784 62 E CB 2.345 31.973 29.700 -0.122 0.000 1.251 62 E HN 0.348 nan 8.360 nan 0.000 0.407 63 A N 3.921 126.533 122.820 -0.346 0.000 2.566 63 A HA 0.760 5.072 4.320 -0.012 0.000 0.292 63 A C -1.461 175.839 177.584 -0.472 0.000 1.112 63 A CA -0.800 50.893 52.037 -0.573 0.000 0.707 63 A CB 2.032 20.332 19.000 -1.167 0.000 1.302 63 A HN 0.493 nan 8.150 nan 0.000 0.409 64 K N 0.455 120.556 120.400 -0.500 0.000 2.395 64 K HA 0.814 5.127 4.320 -0.012 0.000 0.247 64 K C -1.773 174.609 176.600 -0.363 0.000 0.973 64 K CA -0.616 55.467 56.287 -0.340 0.000 0.828 64 K CB 1.485 33.847 32.500 -0.230 0.000 1.272 64 K HN 0.648 nan 8.250 nan 0.000 0.439 65 L N 2.243 123.318 121.223 -0.246 0.000 2.365 65 L HA 0.542 4.875 4.340 -0.012 0.000 0.273 65 L C -0.271 176.517 176.870 -0.137 0.000 1.000 65 L CA -0.720 54.002 54.840 -0.196 0.000 0.819 65 L CB 2.132 44.092 42.059 -0.164 0.000 1.284 65 L HN 0.953 nan 8.230 nan 0.000 0.418 66 T N -2.392 112.087 114.554 -0.124 0.000 2.778 66 T HA 0.372 4.715 4.350 -0.012 0.000 0.293 66 T C -0.052 174.626 174.700 -0.037 0.000 1.144 66 T CA -0.820 61.234 62.100 -0.077 0.000 1.010 66 T CB 1.715 70.535 68.868 -0.080 0.000 1.325 66 T HN 0.652 nan 8.240 nan 0.000 0.515 67 N N 0.412 119.127 118.700 0.025 0.000 2.740 67 N HA -0.140 4.593 4.740 -0.012 0.000 0.248 67 N C -0.652 174.965 175.510 0.178 0.000 1.062 67 N CA 0.838 53.964 53.050 0.127 0.000 0.704 67 N CB -1.330 37.299 38.487 0.236 0.000 0.968 67 N HN 0.810 nan 8.380 nan 0.000 0.547 68 T N 1.406 116.020 114.554 0.099 0.000 2.817 68 T HA 0.231 4.574 4.350 -0.012 0.000 0.295 68 T C 0.649 175.411 174.700 0.104 0.000 0.958 68 T CA 0.437 62.599 62.100 0.103 0.000 1.157 68 T CB 1.075 69.972 68.868 0.049 0.000 0.898 68 T HN 0.069 nan 8.240 nan 0.000 0.536 69 T N 3.238 117.862 114.554 0.117 0.000 2.886 69 T HA 0.547 4.890 4.350 -0.012 0.000 0.292 69 T C -0.262 174.474 174.700 0.059 0.000 1.012 69 T CA -0.677 61.468 62.100 0.073 0.000 0.982 69 T CB 1.838 70.737 68.868 0.051 0.000 1.018 69 T HN 0.487 nan 8.240 nan 0.000 0.451 70 T N 2.535 117.113 114.554 0.040 0.000 2.861 70 T HA 0.647 4.990 4.350 -0.012 0.000 0.287 70 T C -0.977 173.728 174.700 0.008 0.000 1.003 70 T CA -0.676 61.442 62.100 0.029 0.000 0.977 70 T CB 1.947 70.842 68.868 0.046 0.000 0.996 70 T HN 0.585 nan 8.240 nan 0.000 0.448 71 E N 1.833 122.026 120.200 -0.010 0.000 2.246 71 E HA 0.625 4.968 4.350 -0.012 0.000 0.266 71 E C -1.130 175.463 176.600 -0.011 0.000 0.880 71 E CA -0.629 55.764 56.400 -0.012 0.000 0.762 71 E CB 1.250 30.936 29.700 -0.023 0.000 1.180 71 E HN 0.642 nan 8.360 nan 0.000 0.416 72 S N 3.684 119.385 115.700 0.000 0.000 2.569 72 S HA 0.789 5.252 4.470 -0.012 0.000 0.280 72 S C -0.575 174.029 174.600 0.007 0.000 1.111 72 S CA -1.073 57.130 58.200 0.005 0.000 0.887 72 S CB 1.653 64.859 63.200 0.009 0.000 1.095 72 S HN 0.487 nan 8.310 nan 0.000 0.476 73 R N -0.015 120.491 120.500 0.010 0.000 2.892 73 R HA 0.665 4.998 4.340 -0.012 0.000 0.265 73 R C -0.719 175.584 176.300 0.005 0.000 1.025 73 R CA -0.808 55.297 56.100 0.008 0.000 0.982 73 R CB 1.507 31.814 30.300 0.012 0.000 1.185 73 R HN 0.754 nan 8.270 nan 0.000 0.484 74 c N 2.445 121.047 118.600 0.003 0.000 2.580 74 c HA 0.271 4.834 4.570 -0.012 0.000 0.371 74 c C -1.801 172.293 174.090 0.006 0.000 1.308 74 c CA -0.971 55.358 56.329 0.000 0.000 2.428 74 c CB 0.025 42.536 42.510 0.001 0.000 2.529 74 c HN 0.527 nan 8.230 nan 0.000 0.657 75 P HA 0.088 nan 4.420 nan 0.000 0.269 75 P C 0.492 177.803 177.300 0.019 0.000 1.209 75 P CA 1.599 64.708 63.100 0.015 0.000 0.776 75 P CB 0.383 32.097 31.700 0.022 0.000 0.876 76 T N -1.481 113.083 114.554 0.016 0.000 5.888 76 T HA -0.251 4.091 4.350 -0.012 0.000 0.275 76 T C 0.712 175.418 174.700 0.011 0.000 2.123 76 T CA 1.398 63.507 62.100 0.015 0.000 3.523 76 T CB -2.830 66.050 68.868 0.020 0.000 1.240 76 T HN 0.594 nan 8.240 nan 0.000 1.133 77 Q N 0.877 120.683 119.800 0.010 0.000 2.247 77 Q HA 0.470 4.803 4.340 -0.012 0.000 0.211 77 Q C 1.312 177.315 176.000 0.006 0.000 0.861 77 Q CA 0.290 56.098 55.803 0.007 0.000 0.949 77 Q CB 0.856 29.599 28.738 0.007 0.000 1.115 77 Q HN 1.218 nan 8.270 nan 0.000 0.507 78 G N 1.174 109.977 108.800 0.005 0.000 2.685 78 G HA2 -0.178 3.775 3.960 -0.012 0.000 0.387 78 G HA3 -0.178 3.775 3.960 -0.012 0.000 0.387 78 G C -0.918 173.987 174.900 0.009 0.000 1.324 78 G CA -0.892 44.209 45.100 0.002 0.000 0.878 78 G HN 0.117 nan 8.290 nan 0.000 0.527 79 E N 1.701 121.904 120.200 0.004 0.000 2.259 79 E HA 0.371 4.714 4.350 -0.012 0.000 0.281 79 E C -1.504 175.128 176.600 0.053 0.000 1.037 79 E CA -1.085 55.330 56.400 0.025 0.000 0.854 79 E CB 1.352 31.034 29.700 -0.030 0.000 1.051 79 E HN 0.434 nan 8.360 nan 0.000 0.409 80 P HA 0.213 nan 4.420 nan 0.000 0.276 80 P C -0.570 176.801 177.300 0.119 0.000 1.252 80 P CA -0.451 62.691 63.100 0.069 0.000 0.802 80 P CB 1.150 32.874 31.700 0.040 0.000 1.035 81 S N -0.415 115.322 115.700 0.061 0.000 2.579 81 S HA 0.643 5.106 4.470 -0.012 0.000 0.272 81 S C -0.838 173.760 174.600 -0.003 0.000 1.141 81 S CA -0.576 57.661 58.200 0.061 0.000 0.843 81 S CB 1.072 64.305 63.200 0.054 0.000 1.122 81 S HN 0.315 nan 8.310 nan 0.000 0.468 82 L N 1.957 123.163 121.223 -0.027 0.000 2.388 82 L HA 0.516 4.849 4.340 -0.012 0.000 0.264 82 L C 0.652 177.469 176.870 -0.087 0.000 0.998 82 L CA -0.909 53.890 54.840 -0.069 0.000 0.817 82 L CB 1.763 43.761 42.059 -0.102 0.000 1.338 82 L HN 0.554 nan 8.230 nan 0.000 0.414 83 N N 0.861 119.499 118.700 -0.104 0.000 2.149 83 N HA -0.176 4.557 4.740 -0.012 0.000 0.188 83 N C 1.081 176.484 175.510 -0.179 0.000 1.019 83 N CA 1.339 54.323 53.050 -0.110 0.000 0.857 83 N CB 0.148 38.575 38.487 -0.098 0.000 0.997 83 N HN 0.588 nan 8.380 nan 0.000 0.426 84 E N 1.191 121.199 120.200 -0.320 0.000 2.273 84 E HA -0.159 4.184 4.350 -0.012 0.000 0.198 84 E C 1.433 177.840 176.600 -0.322 0.000 1.002 84 E CA 0.699 56.734 56.400 -0.609 0.000 0.828 84 E CB -0.167 28.860 29.700 -1.121 0.000 0.747 84 E HN 0.521 nan 8.360 nan 0.000 0.491 85 E N 0.036 120.142 120.200 -0.157 0.000 2.333 85 E HA -0.170 4.173 4.350 -0.012 0.000 0.198 85 E C 1.472 178.062 176.600 -0.017 0.000 1.007 85 E CA 0.598 56.973 56.400 -0.043 0.000 0.845 85 E CB 0.107 29.809 29.700 0.004 0.000 0.766 85 E HN 0.259 nan 8.360 nan 0.000 0.507 86 Q N 0.308 120.083 119.800 -0.042 0.000 2.373 86 Q HA 0.000 4.333 4.340 -0.012 0.000 0.210 86 Q C 0.440 176.445 176.000 0.009 0.000 0.913 86 Q CA 0.393 56.187 55.803 -0.015 0.000 0.911 86 Q CB 0.093 28.818 28.738 -0.023 0.000 1.040 86 Q HN 0.130 nan 8.270 nan 0.000 0.521 87 D N 1.686 122.092 120.400 0.009 0.000 2.346 87 D HA -0.020 4.613 4.640 -0.012 0.000 0.260 87 D C 0.619 177.037 176.300 0.197 0.000 1.252 87 D CA 0.039 54.106 54.000 0.112 0.000 0.895 87 D CB 0.781 41.677 40.800 0.160 0.000 1.097 87 D HN -0.199 nan 8.370 nan 0.000 0.489 88 K N 3.318 123.793 120.400 0.126 0.000 2.519 88 K HA -0.099 4.214 4.320 -0.012 0.000 0.196 88 K C 1.448 178.126 176.600 0.129 0.000 1.041 88 K CA 0.461 56.803 56.287 0.091 0.000 0.954 88 K CB 0.124 32.635 32.500 0.018 0.000 0.774 88 K HN 0.492 nan 8.250 nan 0.000 0.480 89 R N -0.556 120.069 120.500 0.209 0.000 2.275 89 R HA 0.091 4.424 4.340 -0.012 0.000 0.199 89 R C 0.150 176.505 176.300 0.092 0.000 0.989 89 R CA 0.143 56.331 56.100 0.146 0.000 1.016 89 R CB 0.101 30.445 30.300 0.073 0.000 0.918 89 R HN -0.029 nan 8.270 nan 0.000 0.473 90 F N -0.241 119.769 119.950 0.101 0.000 2.397 90 F HA 0.289 4.810 4.527 -0.011 0.000 0.331 90 F C 0.258 176.120 175.800 0.103 0.000 1.090 90 F CA -1.091 56.977 58.000 0.114 0.000 1.065 90 F CB 1.364 40.416 39.000 0.086 0.000 1.184 90 F HN -0.349 nan 8.300 nan 0.000 0.499 91 V N 3.620 123.729 119.914 0.325 0.000 2.435 91 V HA 0.633 4.745 4.120 -0.012 0.000 0.290 91 V C -0.919 175.412 176.094 0.395 0.000 1.030 91 V CA -0.367 62.101 62.300 0.279 0.000 0.881 91 V CB 0.684 32.667 31.823 0.266 0.000 0.983 91 V HN 0.916 nan 8.190 nan 0.000 0.445 92 c N 5.476 124.235 118.600 0.265 0.000 2.971 92 c HA 0.754 5.317 4.570 -0.012 0.000 0.310 92 c C -0.447 173.513 174.090 -0.216 0.000 1.285 92 c CA -1.097 55.307 56.329 0.124 0.000 1.593 92 c CB 1.980 44.507 42.510 0.028 0.000 2.076 92 c HN 0.976 nan 8.230 nan 0.000 0.472 93 K N 0.673 120.753 120.400 -0.533 0.000 2.525 93 K HA 0.391 4.704 4.320 -0.012 0.000 0.254 93 K C -1.556 174.756 176.600 -0.480 0.000 0.934 93 K CA -0.396 55.485 56.287 -0.676 0.000 0.802 93 K CB 1.110 32.727 32.500 -1.471 0.000 1.295 93 K HN 0.915 nan 8.250 nan 0.000 0.433 94 H N 1.083 120.012 119.070 -0.235 0.000 2.458 94 H HA 0.441 4.990 4.556 -0.012 0.000 0.330 94 H C -0.587 174.661 175.328 -0.132 0.000 1.111 94 H CA -0.292 55.671 56.048 -0.142 0.000 1.245 94 H CB 2.090 31.793 29.762 -0.098 0.000 1.456 94 H HN 0.567 nan 8.280 nan 0.000 0.488 95 S N 2.051 117.746 115.700 -0.008 0.000 2.794 95 S HA 0.525 4.988 4.470 -0.012 0.000 0.299 95 S C -0.829 173.773 174.600 0.003 0.000 1.179 95 S CA -0.851 57.337 58.200 -0.019 0.000 0.838 95 S CB 2.092 65.263 63.200 -0.048 0.000 1.206 95 S HN 0.390 nan 8.310 nan 0.000 0.523 96 M N 1.887 121.484 119.600 -0.005 0.000 2.535 96 M HA 0.716 5.189 4.480 -0.012 0.000 0.314 96 M C -1.055 175.241 176.300 -0.007 0.000 1.153 96 M CA -0.738 54.563 55.300 0.000 0.000 0.924 96 M CB 1.524 34.124 32.600 0.001 0.000 1.710 96 M HN 0.511 nan 8.290 nan 0.000 0.451 97 V N 1.730 121.642 119.914 -0.002 0.000 3.012 97 V HA 0.422 4.535 4.120 -0.012 0.000 0.307 97 V C -1.376 174.721 176.094 0.006 0.000 1.166 97 V CA -0.750 61.547 62.300 -0.005 0.000 0.974 97 V CB 2.606 34.424 31.823 -0.008 0.000 1.040 97 V HN 0.824 nan 8.190 nan 0.000 0.428 98 D N 4.858 125.266 120.400 0.013 0.000 2.458 98 D HA 0.359 4.992 4.640 -0.012 0.000 0.243 98 D C -0.077 176.232 176.300 0.015 0.000 1.146 98 D CA 0.284 54.301 54.000 0.028 0.000 0.877 98 D CB 0.476 41.304 40.800 0.048 0.000 1.176 98 D HN 0.338 nan 8.370 nan 0.000 0.461 99 R N 0.756 121.250 120.500 -0.010 0.000 2.867 99 R HA 0.883 5.216 4.340 -0.012 0.000 0.268 99 R C 0.338 176.500 176.300 -0.229 0.000 1.014 99 R CA -1.037 55.020 56.100 -0.072 0.000 0.946 99 R CB 2.030 32.299 30.300 -0.053 0.000 1.208 99 R HN 0.606 nan 8.270 nan 0.000 0.477 100 G N -0.649 107.924 108.800 -0.379 0.000 2.341 100 G HA2 0.185 4.138 3.960 -0.012 0.000 0.299 100 G HA3 0.185 4.138 3.960 -0.012 0.000 0.299 100 G C -0.599 173.977 174.900 -0.541 0.000 1.274 100 G CA -0.672 43.835 45.100 -0.990 0.000 0.853 100 G HN 0.382 nan 8.290 nan 0.000 0.493 101 W N 0.407 121.201 121.300 -0.843 0.000 2.374 101 W HA 0.058 4.712 4.660 -0.012 0.000 0.288 101 W C 2.365 178.795 176.519 -0.148 0.000 1.218 101 W CA 1.342 58.511 57.345 -0.294 0.000 1.245 101 W CB -1.206 28.210 29.460 -0.074 0.000 1.126 101 W HN 0.689 nan 8.180 nan 0.000 0.545 102 G N 0.609 109.459 108.800 0.083 0.000 2.559 102 G HA2 -0.215 3.738 3.960 -0.012 0.000 0.216 102 G HA3 -0.215 3.738 3.960 -0.012 0.000 0.216 102 G C 0.571 175.493 174.900 0.037 0.000 1.126 102 G CA 0.952 46.106 45.100 0.089 0.000 0.778 102 G HN 0.436 nan 8.290 nan 0.000 0.543 103 N N -2.410 116.289 118.700 -0.003 0.000 2.536 103 N HA 0.375 5.108 4.740 -0.012 0.000 0.286 103 N C 0.934 176.440 175.510 -0.008 0.000 1.577 103 N CA 0.135 53.183 53.050 -0.002 0.000 0.883 103 N CB 0.549 39.033 38.487 -0.004 0.000 1.390 103 N HN 0.155 nan 8.380 nan 0.000 0.491 104 G N -0.856 107.944 108.800 0.000 0.000 2.176 104 G HA2 -0.265 3.688 3.960 -0.012 0.000 0.253 104 G HA3 -0.265 3.688 3.960 -0.012 0.000 0.253 104 G C -0.106 174.790 174.900 -0.006 0.000 0.979 104 G CA 0.115 45.213 45.100 -0.003 0.000 0.641 104 G HN 0.509 nan 8.290 nan 0.000 0.530 105 c N 0.428 119.023 118.600 -0.008 0.000 2.376 105 c HA 0.699 5.262 4.570 -0.012 0.000 0.335 105 c C 1.941 176.078 174.090 0.079 0.000 1.229 105 c CA 0.302 56.633 56.329 0.003 0.000 1.867 105 c CB 1.087 43.573 42.510 -0.039 0.000 2.319 105 c HN 0.682 nan 8.230 nan 0.000 0.515 106 G N 1.104 109.945 108.800 0.068 0.000 2.744 106 G HA2 0.220 4.173 3.960 -0.012 0.000 0.211 106 G HA3 0.220 4.173 3.960 -0.012 0.000 0.211 106 G C -0.009 175.064 174.900 0.288 0.000 1.143 106 G CA 0.753 45.910 45.100 0.096 0.000 0.788 106 G HN 0.540 nan 8.290 nan 0.000 0.534 107 L N -0.564 120.788 121.223 0.214 0.000 2.422 107 L HA 0.700 5.033 4.340 -0.012 0.000 0.264 107 L C -1.426 175.465 176.870 0.036 0.000 0.984 107 L CA -1.511 53.457 54.840 0.214 0.000 0.819 107 L CB 1.873 44.016 42.059 0.140 0.000 1.330 107 L HN -0.049 nan 8.230 nan 0.000 0.410 108 F N 2.981 122.921 119.950 -0.017 0.000 2.399 108 F HA 0.722 5.242 4.527 -0.012 0.000 0.342 108 F C 1.108 176.881 175.800 -0.046 0.000 1.106 108 F CA 1.231 59.166 58.000 -0.107 0.000 1.196 108 F CB 1.484 40.341 39.000 -0.239 0.000 1.163 108 F HN 0.663 nan 8.300 nan 0.000 0.547 109 G N 2.609 111.479 108.800 0.117 0.000 2.359 109 G HA2 0.146 4.099 3.960 -0.012 0.000 0.293 109 G HA3 0.146 4.099 3.960 -0.012 0.000 0.293 109 G C -1.854 173.070 174.900 0.039 0.000 1.300 109 G CA -1.258 43.886 45.100 0.074 0.000 0.888 109 G HN 0.407 nan 8.290 nan 0.000 0.541 110 K N -0.172 120.245 120.400 0.029 0.000 2.172 110 K HA 0.585 4.898 4.320 -0.012 0.000 0.276 110 K C 0.329 176.936 176.600 0.012 0.000 1.013 110 K CA 0.010 56.307 56.287 0.018 0.000 0.913 110 K CB 1.756 34.264 32.500 0.014 0.000 1.055 110 K HN 0.781 nan 8.250 nan 0.000 0.461 111 G N 0.579 109.384 108.800 0.008 0.000 2.511 111 G HA2 0.535 4.488 3.960 -0.012 0.000 0.318 111 G HA3 0.535 4.488 3.960 -0.012 0.000 0.318 111 G C -0.620 174.287 174.900 0.013 0.000 1.210 111 G CA -0.876 44.229 45.100 0.009 0.000 0.969 111 G HN 0.587 nan 8.290 nan 0.000 0.484 112 G N -0.900 107.912 108.800 0.019 0.000 2.415 112 G HA2 0.507 4.460 3.960 -0.012 0.000 0.269 112 G HA3 0.507 4.460 3.960 -0.012 0.000 0.269 112 G C -0.761 174.156 174.900 0.029 0.000 1.209 112 G CA -0.317 44.803 45.100 0.034 0.000 0.835 112 G HN 0.716 nan 8.290 nan 0.000 0.534 113 I N 1.241 121.823 120.570 0.021 0.000 2.769 113 I HA 0.671 4.834 4.170 -0.012 0.000 0.298 113 I C -1.283 174.785 176.117 -0.082 0.000 1.128 113 I CA -1.074 60.218 61.300 -0.014 0.000 1.031 113 I CB 2.403 40.396 38.000 -0.012 0.000 1.235 113 I HN 0.442 nan 8.210 nan 0.000 0.423 114 V N 5.883 125.713 119.914 -0.140 0.000 2.760 114 V HA 0.681 4.794 4.120 -0.012 0.000 0.309 114 V C -1.015 174.984 176.094 -0.159 0.000 1.077 114 V CA 0.130 62.240 62.300 -0.317 0.000 0.910 114 V CB 2.398 33.869 31.823 -0.586 0.000 1.008 114 V HN 0.852 nan 8.190 nan 0.000 0.424 115 T N 5.649 120.133 114.554 -0.118 0.000 2.861 115 T HA 0.624 4.966 4.350 -0.012 0.000 0.287 115 T C -0.932 173.875 174.700 0.177 0.000 1.003 115 T CA -0.281 61.863 62.100 0.073 0.000 0.977 115 T CB 1.196 70.195 68.868 0.217 0.000 0.996 115 T HN 0.857 nan 8.240 nan 0.000 0.448 116 c N 2.263 120.976 118.600 0.188 0.000 2.707 116 c HA 1.013 5.575 4.570 -0.012 0.000 0.313 116 c C -0.102 174.203 174.090 0.358 0.000 1.209 116 c CA -0.648 55.852 56.329 0.284 0.000 1.635 116 c CB 1.110 43.715 42.510 0.158 0.000 2.206 116 c HN 1.076 nan 8.230 nan 0.000 0.485 117 A N 2.319 125.398 122.820 0.431 0.000 2.520 117 A HA 0.738 5.051 4.320 -0.012 0.000 0.298 117 A C -0.857 176.755 177.584 0.046 0.000 1.051 117 A CA -0.392 51.793 52.037 0.247 0.000 0.690 117 A CB 1.146 20.184 19.000 0.064 0.000 1.281 117 A HN 0.952 nan 8.150 nan 0.000 0.402 118 M N 2.459 121.833 119.600 -0.377 0.000 2.217 118 M HA 0.407 4.880 4.480 -0.012 0.000 0.352 118 M C -1.287 174.857 176.300 -0.260 0.000 1.376 118 M CA -0.015 54.794 55.300 -0.820 0.000 1.107 118 M CB -0.031 32.056 32.600 -0.855 0.000 1.723 118 M HN 0.666 nan 8.290 nan 0.000 0.461 119 F N 5.811 125.590 119.950 -0.283 0.000 2.410 119 F HA 0.482 5.001 4.527 -0.015 0.000 0.349 119 F C -0.416 175.319 175.800 -0.110 0.000 1.117 119 F CA -0.335 57.575 58.000 -0.149 0.000 1.104 119 F CB 0.607 39.565 39.000 -0.069 0.000 1.122 119 F HN 0.543 nan 8.300 nan 0.000 0.483 120 R N 6.556 126.840 120.500 -0.361 0.000 2.483 120 R HA 0.386 4.719 4.340 -0.012 0.000 0.303 120 R C -1.481 174.607 176.300 -0.354 0.000 0.987 120 R CA -0.617 55.375 56.100 -0.180 0.000 0.881 120 R CB 0.979 31.195 30.300 -0.140 0.000 1.177 120 R HN 0.870 nan 8.270 nan 0.000 0.451 121 c N 4.471 122.977 118.600 -0.157 0.000 2.637 121 c HA 0.260 4.823 4.570 -0.012 0.000 0.418 121 c C 0.907 174.926 174.090 -0.118 0.000 1.319 121 c CA -0.184 55.990 56.329 -0.259 0.000 1.949 121 c CB 0.191 42.536 42.510 -0.276 0.000 2.639 121 c HN 0.829 nan 8.230 nan 0.000 0.594 122 K N 2.721 123.027 120.400 -0.157 0.000 2.380 122 K HA 0.236 4.549 4.320 -0.012 0.000 0.198 122 K C -0.081 176.494 176.600 -0.041 0.000 1.070 122 K CA 0.349 56.584 56.287 -0.086 0.000 1.040 122 K CB 0.251 32.682 32.500 -0.115 0.000 0.903 122 K HN 0.674 nan 8.250 nan 0.000 0.549 123 K N 1.377 121.749 120.400 -0.046 0.000 2.579 123 K HA 0.122 4.435 4.320 -0.012 0.000 0.257 123 K C -1.799 174.813 176.600 0.020 0.000 0.950 123 K CA -0.323 55.966 56.287 0.004 0.000 0.862 123 K CB 1.050 33.543 32.500 -0.011 0.000 1.317 123 K HN 0.105 nan 8.250 nan 0.000 0.436 124 N N 2.761 121.523 118.700 0.104 0.000 2.509 124 N HA 0.623 5.356 4.740 -0.012 0.000 0.280 124 N C -0.883 174.755 175.510 0.212 0.000 1.306 124 N CA -0.993 52.161 53.050 0.173 0.000 0.782 124 N CB 1.340 40.016 38.487 0.314 0.000 1.493 124 N HN 0.450 nan 8.380 nan 0.000 0.498 125 M N -1.987 117.781 119.600 0.280 0.000 2.690 125 M HA 0.638 5.111 4.480 -0.012 0.000 0.302 125 M C -1.266 175.246 176.300 0.353 0.000 1.234 125 M CA -0.677 54.806 55.300 0.306 0.000 0.853 125 M CB 2.339 35.137 32.600 0.329 0.000 1.748 125 M HN 0.468 nan 8.290 nan 0.000 0.469 126 E N 0.100 120.492 120.200 0.321 0.000 2.248 126 E HA 0.598 4.941 4.350 -0.012 0.000 0.267 126 E C -0.980 175.769 176.600 0.249 0.000 0.877 126 E CA -0.860 55.709 56.400 0.283 0.000 0.759 126 E CB 2.621 32.425 29.700 0.174 0.000 1.182 126 E HN 0.964 nan 8.360 nan 0.000 0.418 127 G N 2.688 111.612 108.800 0.207 0.000 2.384 127 G HA2 0.410 4.363 3.960 -0.012 0.000 0.316 127 G HA3 0.410 4.363 3.960 -0.012 0.000 0.316 127 G C -0.583 174.187 174.900 -0.215 0.000 1.160 127 G CA -0.399 44.508 45.100 -0.322 0.000 0.936 127 G HN 0.236 nan 8.290 nan 0.000 0.455 128 K N 1.155 121.445 120.400 -0.183 0.000 2.208 128 K HA 0.611 4.924 4.320 -0.012 0.000 0.247 128 K C -0.880 175.629 176.600 -0.152 0.000 0.953 128 K CA -0.822 55.393 56.287 -0.120 0.000 0.837 128 K CB 3.043 35.501 32.500 -0.070 0.000 1.131 128 K HN 0.241 nan 8.250 nan 0.000 0.431 129 V N 2.998 122.835 119.914 -0.127 0.000 2.350 129 V HA 0.163 4.276 4.120 -0.012 0.000 0.285 129 V C -0.327 175.648 176.094 -0.198 0.000 1.014 129 V CA -0.998 61.216 62.300 -0.142 0.000 0.831 129 V CB 1.225 33.004 31.823 -0.073 0.000 1.000 129 V HN 0.574 nan 8.190 nan 0.000 0.433 130 V N 2.783 122.460 119.914 -0.395 0.000 2.488 130 V HA 0.451 4.564 4.120 -0.012 0.000 0.277 130 V C 0.091 175.957 176.094 -0.381 0.000 1.046 130 V CA -0.433 61.571 62.300 -0.495 0.000 0.986 130 V CB 0.814 32.109 31.823 -0.880 0.000 0.989 130 V HN 0.897 nan 8.190 nan 0.000 0.475 131 Q N 5.482 125.179 119.800 -0.172 0.000 2.361 131 Q HA 0.270 4.603 4.340 -0.012 0.000 0.250 131 Q C -1.645 174.361 176.000 0.011 0.000 1.023 131 Q CA -1.673 54.108 55.803 -0.037 0.000 0.915 131 Q CB 1.628 30.354 28.738 -0.020 0.000 1.238 131 Q HN 0.633 nan 8.270 nan 0.000 0.451 132 P HA -0.300 nan 4.420 nan 0.000 0.217 132 P C 0.712 178.072 177.300 0.100 0.000 1.151 132 P CA 1.508 64.712 63.100 0.173 0.000 0.849 132 P CB 0.137 31.937 31.700 0.166 0.000 0.787 133 E N -1.183 119.059 120.200 0.069 0.000 2.331 133 E HA -0.183 4.160 4.350 -0.012 0.000 0.199 133 E C 0.838 177.471 176.600 0.054 0.000 1.008 133 E CA 1.021 57.453 56.400 0.054 0.000 0.843 133 E CB -0.729 28.992 29.700 0.035 0.000 0.761 133 E HN 0.300 nan 8.360 nan 0.000 0.507 134 N N 0.340 119.064 118.700 0.040 0.000 2.197 134 N HA 0.195 4.928 4.740 -0.012 0.000 0.228 134 N C -0.341 175.181 175.510 0.020 0.000 1.212 134 N CA -0.132 52.936 53.050 0.030 0.000 0.883 134 N CB 0.788 39.280 38.487 0.007 0.000 1.107 134 N HN 0.120 nan 8.380 nan 0.000 0.519 135 L N 1.377 122.612 121.223 0.020 0.000 2.485 135 L HA 0.066 4.399 4.340 -0.012 0.000 0.275 135 L C 0.898 177.739 176.870 -0.048 0.000 1.207 135 L CA 0.461 55.256 54.840 -0.074 0.000 0.855 135 L CB 0.545 42.506 42.059 -0.165 0.000 1.114 135 L HN 0.032 nan 8.230 nan 0.000 0.485 136 E N 2.467 122.599 120.200 -0.114 0.000 2.133 136 E HA 0.275 4.618 4.350 -0.012 0.000 0.274 136 E C -1.608 174.930 176.600 -0.103 0.000 0.930 136 E CA -0.667 55.724 56.400 -0.015 0.000 0.770 136 E CB 0.781 30.488 29.700 0.010 0.000 1.104 136 E HN 0.294 nan 8.360 nan 0.000 0.403 137 Y N 2.042 122.367 120.300 0.042 0.000 2.330 137 Y HA 0.285 4.828 4.550 -0.011 0.000 0.336 137 Y C 0.256 176.168 175.900 0.020 0.000 1.036 137 Y CA -0.688 57.434 58.100 0.036 0.000 1.125 137 Y CB 2.028 40.501 38.460 0.022 0.000 1.194 137 Y HN 0.296 nan 8.280 nan 0.000 0.469 138 T N 5.428 120.062 114.554 0.133 0.000 2.758 138 T HA 0.605 4.948 4.350 -0.012 0.000 0.285 138 T C -0.289 174.444 174.700 0.054 0.000 0.981 138 T CA -0.473 61.675 62.100 0.079 0.000 0.965 138 T CB 0.186 69.084 68.868 0.051 0.000 0.927 138 T HN 0.379 nan 8.240 nan 0.000 0.448 139 I N 2.911 123.511 120.570 0.050 0.000 2.433 139 I HA 0.474 4.637 4.170 -0.012 0.000 0.292 139 I C -0.515 175.600 176.117 -0.004 0.000 1.001 139 I CA -1.179 60.142 61.300 0.034 0.000 1.119 139 I CB 2.092 40.139 38.000 0.078 0.000 1.289 139 I HN 0.250 nan 8.210 nan 0.000 0.438 140 V N 7.144 127.033 119.914 -0.042 0.000 2.398 140 V HA 0.436 4.549 4.120 -0.012 0.000 0.286 140 V C -0.026 175.937 176.094 -0.218 0.000 1.026 140 V CA -0.425 61.805 62.300 -0.117 0.000 0.868 140 V CB 1.678 33.443 31.823 -0.097 0.000 0.982 140 V HN 0.457 nan 8.190 nan 0.000 0.443 141 I N 4.281 124.662 120.570 -0.316 0.000 2.354 141 I HA 0.372 4.535 4.170 -0.012 0.000 0.286 141 I C -0.012 175.841 176.117 -0.440 0.000 1.007 141 I CA -0.035 60.931 61.300 -0.557 0.000 1.167 141 I CB 1.580 39.241 38.000 -0.565 0.000 1.320 141 I HN 0.521 nan 8.210 nan 0.000 0.458 142 T N 7.037 121.340 114.554 -0.419 0.000 2.770 142 T HA 0.339 4.682 4.350 -0.012 0.000 0.283 142 T C -2.538 171.989 174.700 -0.288 0.000 0.988 142 T CA -1.574 60.343 62.100 -0.304 0.000 0.957 142 T CB 1.403 70.133 68.868 -0.230 0.000 0.930 142 T HN 0.202 nan 8.240 nan 0.000 0.443 143 P HA 0.036 nan 4.420 nan 0.000 0.265 143 P C -0.148 177.034 177.300 -0.196 0.000 1.222 143 P CA -0.197 62.690 63.100 -0.355 0.000 0.767 143 P CB 0.096 31.504 31.700 -0.487 0.000 0.801 144 H N 3.511 122.451 119.070 -0.217 0.000 3.198 144 H HA 0.084 4.632 4.556 -0.012 0.000 0.255 144 H C 0.750 176.037 175.328 -0.068 0.000 1.729 144 H CA 0.426 56.404 56.048 -0.117 0.000 1.495 144 H CB 0.087 29.786 29.762 -0.105 0.000 1.807 144 H HN 0.359 nan 8.280 nan 0.000 0.554 145 S N 1.228 116.856 115.700 -0.120 0.000 2.506 145 S HA 0.113 4.576 4.470 -0.012 0.000 0.219 145 S C 1.641 176.213 174.600 -0.047 0.000 1.031 145 S CA 0.338 58.520 58.200 -0.029 0.000 0.911 145 S CB 0.434 63.668 63.200 0.056 0.000 0.812 145 S HN 0.659 nan 8.310 nan 0.000 0.497 146 G N 1.233 110.003 108.800 -0.049 0.000 2.153 146 G HA2 -0.271 3.682 3.960 -0.012 0.000 0.252 146 G HA3 -0.271 3.682 3.960 -0.012 0.000 0.252 146 G C -0.244 174.684 174.900 0.046 0.000 0.994 146 G CA 0.267 45.380 45.100 0.023 0.000 0.698 146 G HN 0.621 nan 8.290 nan 0.000 0.521 147 E N 1.252 121.506 120.200 0.091 0.000 2.159 147 E HA 0.224 4.566 4.350 -0.012 0.000 0.272 147 E C 0.746 177.463 176.600 0.194 0.000 1.138 147 E CA -0.122 56.345 56.400 0.111 0.000 0.915 147 E CB 0.270 30.023 29.700 0.088 0.000 1.028 147 E HN 0.581 nan 8.360 nan 0.000 0.423 148 E N 2.268 122.592 120.200 0.207 0.000 2.408 148 E HA 0.176 4.519 4.350 -0.012 0.000 0.259 148 E C -0.194 176.582 176.600 0.294 0.000 1.110 148 E CA 0.404 56.971 56.400 0.278 0.000 0.929 148 E CB 0.838 30.683 29.700 0.243 0.000 0.971 148 E HN 0.474 nan 8.360 nan 0.000 0.438 157 K N 2.097 122.451 120.400 -0.076 0.000 3.016 157 K HA 0.272 4.585 4.320 -0.012 0.000 0.226 157 K C -0.511 176.096 176.600 0.011 0.000 1.245 157 K CA -0.963 55.259 56.287 -0.109 0.000 1.174 157 K CB -0.849 31.521 32.500 -0.216 0.000 1.572 157 K HN 0.543 nan 8.250 nan 0.000 0.462 158 H N 0.342 119.380 119.070 -0.052 0.000 2.562 158 H HA 0.309 4.857 4.556 -0.012 0.000 0.352 158 H C -0.133 175.161 175.328 -0.057 0.000 1.125 158 H CA 0.017 56.036 56.048 -0.047 0.000 1.379 158 H CB 1.073 30.815 29.762 -0.032 0.000 1.464 158 H HN 0.540 nan 8.280 nan 0.000 0.563 159 G N 2.820 111.240 108.800 -0.634 0.000 2.614 159 G HA2 -0.017 3.936 3.960 -0.012 0.000 0.239 159 G HA3 -0.017 3.936 3.960 -0.012 0.000 0.239 159 G C -0.378 174.149 174.900 -0.622 0.000 1.240 159 G CA -0.529 44.242 45.100 -0.548 0.000 0.842 159 G HN 0.604 nan 8.290 nan 0.000 0.584 160 K N 0.494 120.687 120.400 -0.345 0.000 2.349 160 K HA 0.149 4.462 4.320 -0.012 0.000 0.289 160 K C 0.185 176.670 176.600 -0.192 0.000 1.064 160 K CA 0.044 56.196 56.287 -0.226 0.000 0.947 160 K CB 0.449 32.859 32.500 -0.150 0.000 1.007 160 K HN 0.504 nan 8.250 nan 0.000 0.478 161 E N 5.029 125.156 120.200 -0.123 0.000 2.174 161 E HA 0.318 4.661 4.350 -0.012 0.000 0.282 161 E C -0.608 175.987 176.600 -0.007 0.000 0.992 161 E CA -0.745 55.630 56.400 -0.042 0.000 0.803 161 E CB 0.577 30.303 29.700 0.043 0.000 1.090 161 E HN 0.687 nan 8.360 nan 0.000 0.396 162 I N 0.623 121.198 120.570 0.008 0.000 2.608 162 I HA 0.551 4.714 4.170 -0.012 0.000 0.295 162 I C -1.235 174.911 176.117 0.049 0.000 1.049 162 I CA -0.979 60.338 61.300 0.028 0.000 1.063 162 I CB 1.975 39.995 38.000 0.034 0.000 1.248 162 I HN 0.227 nan 8.210 nan 0.000 0.424 163 K N 7.346 127.778 120.400 0.053 0.000 2.292 163 K HA 0.737 5.050 4.320 -0.012 0.000 0.257 163 K C -0.920 175.727 176.600 0.078 0.000 0.940 163 K CA -0.636 55.693 56.287 0.070 0.000 0.811 163 K CB 2.572 35.106 32.500 0.056 0.000 1.120 163 K HN 0.754 nan 8.250 nan 0.000 0.428 164 I N -1.452 119.185 120.570 0.112 0.000 3.095 164 I HA 0.603 4.766 4.170 -0.012 0.000 0.310 164 I C -0.489 175.732 176.117 0.172 0.000 1.196 164 I CA -0.799 60.564 61.300 0.105 0.000 0.985 164 I CB 2.415 40.455 38.000 0.067 0.000 1.250 164 I HN 0.596 nan 8.210 nan 0.000 0.446 165 T N -1.543 113.089 114.554 0.130 0.000 2.907 165 T HA 0.582 4.925 4.350 -0.012 0.000 0.290 165 T C -2.312 172.447 174.700 0.098 0.000 1.066 165 T CA -1.819 60.382 62.100 0.168 0.000 1.012 165 T CB 1.833 70.765 68.868 0.107 0.000 1.184 165 T HN 0.587 nan 8.240 nan 0.000 0.522 166 P HA 0.008 nan 4.420 nan 0.000 0.239 166 P C 0.703 178.012 177.300 0.014 0.000 1.184 166 P CA 0.706 63.823 63.100 0.028 0.000 0.760 166 P CB 0.221 31.950 31.700 0.047 0.000 0.884 167 Q N -0.715 119.102 119.800 0.029 0.000 2.352 167 Q HA 0.145 4.478 4.340 -0.012 0.000 0.212 167 Q C 0.796 176.804 176.000 0.014 0.000 0.888 167 Q CA 0.246 56.060 55.803 0.018 0.000 0.934 167 Q CB 0.027 28.779 28.738 0.023 0.000 1.093 167 Q HN 0.209 nan 8.270 nan 0.000 0.523 168 S N 1.738 117.450 115.700 0.019 0.000 2.573 168 S HA 0.166 4.629 4.470 -0.012 0.000 0.277 168 S C 0.637 175.242 174.600 0.008 0.000 1.346 168 S CA -0.225 57.986 58.200 0.019 0.000 1.034 168 S CB 0.727 63.943 63.200 0.027 0.000 0.879 168 S HN 0.344 nan 8.310 nan 0.000 0.528 169 S N 1.635 117.343 115.700 0.014 0.000 2.738 169 S HA 0.527 4.990 4.470 -0.012 0.000 0.284 169 S C 0.206 174.819 174.600 0.021 0.000 1.146 169 S CA -1.026 57.182 58.200 0.013 0.000 0.997 169 S CB 0.148 63.360 63.200 0.020 0.000 1.081 169 S HN 0.485 nan 8.310 nan 0.000 0.553 170 I N 1.904 122.493 120.570 0.032 0.000 2.919 170 I HA -0.008 4.155 4.170 -0.012 0.000 0.303 170 I C 0.724 176.881 176.117 0.067 0.000 1.221 170 I CA 0.808 62.145 61.300 0.061 0.000 1.444 170 I CB -0.972 37.099 38.000 0.118 0.000 1.331 170 I HN 0.657 nan 8.210 nan 0.000 0.572 171 T N 6.440 121.039 114.554 0.074 0.000 2.837 171 T HA 0.250 4.593 4.350 -0.012 0.000 0.285 171 T C 0.269 175.016 174.700 0.080 0.000 0.984 171 T CA -0.563 61.578 62.100 0.068 0.000 1.049 171 T CB 1.344 70.250 68.868 0.064 0.000 0.947 171 T HN 0.342 nan 8.240 nan 0.000 0.472 172 E N 2.166 122.402 120.200 0.060 0.000 2.256 172 E HA 0.476 4.819 4.350 -0.012 0.000 0.243 172 E C -0.756 175.869 176.600 0.042 0.000 0.925 172 E CA -0.482 55.949 56.400 0.052 0.000 0.748 172 E CB 1.260 30.984 29.700 0.039 0.000 1.206 172 E HN 0.726 nan 8.360 nan 0.000 0.428 173 A N 3.247 126.095 122.820 0.046 0.000 2.301 173 A HA 0.296 4.609 4.320 -0.012 0.000 0.298 173 A C 0.250 177.846 177.584 0.019 0.000 1.185 173 A CA -0.473 51.581 52.037 0.029 0.000 0.830 173 A CB 0.497 19.512 19.000 0.026 0.000 1.112 173 A HN 0.511 nan 8.150 nan 0.000 0.508 174 E N 2.573 122.780 120.200 0.012 0.000 2.227 174 E HA 0.507 4.850 4.350 -0.012 0.000 0.282 174 E C -1.354 175.254 176.600 0.014 0.000 1.015 174 E CA -0.388 56.022 56.400 0.016 0.000 0.823 174 E CB 0.626 30.334 29.700 0.013 0.000 1.081 174 E HN 0.628 nan 8.360 nan 0.000 0.396 175 L N 4.603 125.853 121.223 0.044 0.000 2.318 175 L HA 0.264 4.597 4.340 -0.012 0.000 0.277 175 L C -0.200 176.758 176.870 0.146 0.000 1.008 175 L CA -0.876 54.014 54.840 0.085 0.000 0.846 175 L CB 1.621 43.731 42.059 0.086 0.000 1.220 175 L HN 0.624 nan 8.230 nan 0.000 0.423 176 T N 2.773 117.377 114.554 0.083 0.000 2.704 176 T HA 0.118 4.461 4.350 -0.012 0.000 0.271 176 T C 1.206 175.872 174.700 -0.057 0.000 1.000 176 T CA 1.343 63.456 62.100 0.021 0.000 1.216 176 T CB 0.250 69.118 68.868 0.000 0.000 0.961 176 T HN 1.075 nan 8.240 nan 0.000 0.515 177 G N 2.708 111.427 108.800 -0.135 0.000 2.234 177 G HA2 -0.304 3.649 3.960 -0.012 0.000 0.235 177 G HA3 -0.304 3.649 3.960 -0.012 0.000 0.235 177 G C 0.545 175.175 174.900 -0.450 0.000 0.997 177 G CA 0.196 45.095 45.100 -0.335 0.000 0.623 177 G HN 0.733 nan 8.290 nan 0.000 0.514 178 Y N 0.379 120.663 120.300 -0.027 0.000 2.498 178 Y HA 0.467 5.010 4.550 -0.012 0.000 0.259 178 Y C 1.962 177.847 175.900 -0.025 0.000 1.086 178 Y CA 1.071 59.156 58.100 -0.025 0.000 1.287 178 Y CB 0.749 39.193 38.460 -0.027 0.000 1.146 178 Y HN 1.133 nan 8.280 nan 0.000 0.523 179 G N 0.327 109.193 108.800 0.110 0.000 2.395 179 G HA2 0.046 3.998 3.960 -0.012 0.000 0.201 179 G HA3 0.046 3.998 3.960 -0.012 0.000 0.201 179 G C -0.526 174.407 174.900 0.056 0.000 1.206 179 G CA -0.428 44.706 45.100 0.057 0.000 1.210 179 G HN 0.425 nan 8.290 nan 0.000 0.557 180 T N -2.798 111.779 114.554 0.038 0.000 2.903 180 T HA 0.764 5.107 4.350 -0.012 0.000 0.299 180 T C -0.946 173.772 174.700 0.030 0.000 1.093 180 T CA 0.134 62.253 62.100 0.031 0.000 1.002 180 T CB 1.945 70.826 68.868 0.021 0.000 1.127 180 T HN 2.083 nan 8.240 nan 0.000 0.488 181 V N 2.116 122.055 119.914 0.042 0.000 2.555 181 V HA 0.789 4.902 4.120 -0.012 0.000 0.302 181 V C -0.050 176.093 176.094 0.081 0.000 1.038 181 V CA -0.141 62.198 62.300 0.064 0.000 0.887 181 V CB 1.808 33.698 31.823 0.112 0.000 0.991 181 V HN 1.333 nan 8.190 nan 0.000 0.434 182 T N 7.867 122.465 114.554 0.072 0.000 2.829 182 T HA 0.749 5.092 4.350 -0.012 0.000 0.282 182 T C -0.568 174.267 174.700 0.224 0.000 0.990 182 T CA -0.527 61.642 62.100 0.116 0.000 1.028 182 T CB 0.810 69.718 68.868 0.067 0.000 0.951 182 T HN 1.078 nan 8.240 nan 0.000 0.460 183 M N 2.590 122.323 119.600 0.222 0.000 2.520 183 M HA 0.670 5.143 4.480 -0.012 0.000 0.280 183 M C -1.540 174.820 176.300 0.101 0.000 1.232 183 M CA -0.916 54.507 55.300 0.204 0.000 0.892 183 M CB 2.416 35.095 32.600 0.132 0.000 1.728 183 M HN 0.641 nan 8.290 nan 0.000 0.475 184 E N 1.563 121.756 120.200 -0.012 0.000 2.293 184 E HA 0.716 5.059 4.350 -0.012 0.000 0.270 184 E C -2.080 174.436 176.600 -0.139 0.000 0.879 184 E CA -0.642 55.702 56.400 -0.095 0.000 0.756 184 E CB 2.606 32.189 29.700 -0.196 0.000 1.208 184 E HN 0.965 nan 8.360 nan 0.000 0.428 185 c N 1.681 120.202 118.600 -0.133 0.000 2.994 185 c HA 0.752 5.315 4.570 -0.012 0.000 0.304 185 c C -0.761 173.219 174.090 -0.182 0.000 1.273 185 c CA -0.690 55.538 56.329 -0.168 0.000 1.537 185 c CB 1.430 43.833 42.510 -0.180 0.000 2.001 185 c HN 0.765 nan 8.230 nan 0.000 0.471 186 S N 0.882 116.464 115.700 -0.196 0.000 2.541 186 S HA 0.745 5.208 4.470 -0.012 0.000 0.280 186 S C -3.128 171.353 174.600 -0.198 0.000 1.112 186 S CA -0.963 57.132 58.200 -0.176 0.000 0.925 186 S CB 1.557 64.676 63.200 -0.134 0.000 1.067 186 S HN 0.481 nan 8.310 nan 0.000 0.479 187 P HA 0.403 nan 4.420 nan 0.000 0.286 187 P C -0.058 177.209 177.300 -0.055 0.000 1.278 187 P CA -0.455 62.569 63.100 -0.127 0.000 0.785 187 P CB 0.306 31.998 31.700 -0.013 0.000 1.269 194 N N 2.506 121.245 118.700 0.066 0.000 2.648 194 N HA 0.325 5.058 4.740 -0.012 0.000 0.261 194 N C 0.334 175.891 175.510 0.078 0.000 1.138 194 N CA -0.051 53.043 53.050 0.074 0.000 0.804 194 N CB 2.094 40.605 38.487 0.041 0.000 1.237 194 N HN 0.807 nan 8.380 nan 0.000 0.532 195 E N 0.223 120.486 120.200 0.105 0.000 4.310 195 E HA -0.137 4.206 4.350 -0.012 0.000 0.416 195 E C -1.017 175.660 176.600 0.128 0.000 0.540 195 E CA 0.531 57.009 56.400 0.130 0.000 1.501 195 E CB -0.259 29.530 29.700 0.150 0.000 1.943 195 E HN 0.267 nan 8.360 nan 0.000 0.322 196 M N 1.307 120.973 119.600 0.109 0.000 2.393 196 M HA 0.491 4.964 4.480 -0.012 0.000 0.316 196 M C -0.455 175.901 176.300 0.093 0.000 1.087 196 M CA -1.014 54.322 55.300 0.060 0.000 0.937 196 M CB 1.832 34.497 32.600 0.108 0.000 1.668 196 M HN 0.016 nan 8.290 nan 0.000 0.438 197 V N 3.534 123.471 119.914 0.038 0.000 2.975 197 V HA 0.556 4.669 4.120 -0.012 0.000 0.318 197 V C -0.433 175.631 176.094 -0.050 0.000 1.077 197 V CA -0.842 61.409 62.300 -0.081 0.000 1.000 197 V CB 2.217 33.847 31.823 -0.322 0.000 1.066 197 V HN 0.694 nan 8.190 nan 0.000 0.452 198 L N 3.592 124.758 121.223 -0.096 0.000 2.313 198 L HA 0.424 4.757 4.340 -0.012 0.000 0.273 198 L C -0.597 176.264 176.870 -0.014 0.000 1.028 198 L CA -0.340 54.490 54.840 -0.017 0.000 0.871 198 L CB 1.253 43.305 42.059 -0.011 0.000 1.242 198 L HN 0.444 nan 8.230 nan 0.000 0.434 199 L N 3.923 125.213 121.223 0.113 0.000 2.331 199 L HA 0.306 4.639 4.340 -0.012 0.000 0.278 199 L C -0.367 176.699 176.870 0.327 0.000 1.106 199 L CA 0.487 55.476 54.840 0.247 0.000 0.824 199 L CB 0.800 43.127 42.059 0.447 0.000 1.142 199 L HN 0.530 nan 8.230 nan 0.000 0.443 200 Q N 5.549 125.516 119.800 0.277 0.000 2.333 200 Q HA 0.331 4.664 4.340 -0.012 0.000 0.268 200 Q C 0.132 176.321 176.000 0.314 0.000 1.007 200 Q CA -0.446 55.502 55.803 0.241 0.000 0.810 200 Q CB 2.357 31.165 28.738 0.116 0.000 1.264 200 Q HN 0.771 nan 8.270 nan 0.000 0.452 201 M N 1.006 120.847 119.600 0.400 0.000 2.738 201 M HA 0.049 4.522 4.480 -0.012 0.000 0.256 201 M C 0.941 177.415 176.300 0.290 0.000 1.253 201 M CA 1.441 56.990 55.300 0.415 0.000 1.223 201 M CB 0.508 33.486 32.600 0.630 0.000 1.263 201 M HN 0.722 nan 8.290 nan 0.000 0.521 202 E N -0.291 120.068 120.200 0.264 0.000 3.161 202 E HA 0.097 4.440 4.350 -0.012 0.000 0.197 202 E C -0.076 176.587 176.600 0.105 0.000 1.204 202 E CA 0.295 56.796 56.400 0.169 0.000 1.180 202 E CB 0.714 30.516 29.700 0.170 0.000 2.346 202 E HN 0.186 nan 8.360 nan 0.000 0.537 203 N N 0.104 118.847 118.700 0.073 0.000 2.517 203 N HA 0.249 4.981 4.740 -0.012 0.000 0.285 203 N C -1.554 173.915 175.510 -0.069 0.000 1.528 203 N CA -0.095 52.958 53.050 0.004 0.000 0.892 203 N CB 1.137 39.621 38.487 -0.005 0.000 1.356 203 N HN -0.068 nan 8.380 nan 0.000 0.495 204 K N 0.193 120.537 120.400 -0.093 0.000 2.238 204 K HA 0.897 5.210 4.320 -0.012 0.000 0.239 204 K C -0.816 175.456 176.600 -0.547 0.000 0.987 204 K CA -1.056 54.986 56.287 -0.408 0.000 0.857 204 K CB 2.027 34.185 32.500 -0.569 0.000 1.154 204 K HN 0.049 nan 8.250 nan 0.000 0.439 205 A N 0.903 123.171 122.820 -0.920 0.000 2.556 205 A HA 0.749 5.062 4.320 -0.012 0.000 0.294 205 A C -1.915 175.167 177.584 -0.837 0.000 1.091 205 A CA -0.741 50.950 52.037 -0.577 0.000 0.704 205 A CB 1.277 20.106 19.000 -0.285 0.000 1.300 205 A HN 0.624 nan 8.150 nan 0.000 0.406 206 W N 0.712 122.003 121.300 -0.015 0.000 3.127 206 W HA 0.385 5.051 4.660 0.009 0.000 0.330 206 W C -1.229 175.282 176.519 -0.012 0.000 1.187 206 W CA -0.764 56.569 57.345 -0.021 0.000 1.198 206 W CB 1.877 31.336 29.460 -0.002 0.000 1.408 206 W HN 0.512 nan 8.180 nan 0.000 0.529 207 L N 4.744 126.077 121.223 0.183 0.000 2.278 207 L HA 0.467 4.800 4.340 -0.012 0.000 0.287 207 L C -0.140 176.771 176.870 0.068 0.000 1.072 207 L CA -0.110 54.801 54.840 0.118 0.000 0.819 207 L CB 0.348 42.467 42.059 0.100 0.000 1.176 207 L HN 0.292 nan 8.230 nan 0.000 0.435 208 V N 2.284 122.231 119.914 0.055 0.000 3.102 208 V HA 0.556 4.669 4.120 -0.012 0.000 0.312 208 V C -0.064 176.056 176.094 0.042 0.000 1.135 208 V CA -1.114 61.192 62.300 0.010 0.000 1.022 208 V CB 1.929 33.835 31.823 0.139 0.000 1.056 208 V HN 0.654 nan 8.190 nan 0.000 0.436 209 H N 1.246 120.387 119.070 0.118 0.000 2.764 209 H HA 0.306 4.854 4.556 -0.014 0.000 0.341 209 H C 1.069 176.581 175.328 0.307 0.000 1.072 209 H CA 0.961 57.118 56.048 0.182 0.000 1.444 209 H CB 1.743 31.592 29.762 0.146 0.000 1.458 209 H HN 0.855 nan 8.280 nan 0.000 0.572 210 R N 1.889 122.605 120.500 0.359 0.000 2.103 210 R HA -0.194 4.139 4.340 -0.012 0.000 0.234 210 R C 1.873 178.387 176.300 0.356 0.000 1.132 210 R CA 1.745 58.032 56.100 0.312 0.000 0.925 210 R CB 0.006 30.433 30.300 0.212 0.000 0.842 210 R HN 0.576 nan 8.270 nan 0.000 0.430 211 Q N -0.656 119.316 119.800 0.285 0.000 2.096 211 Q HA -0.218 4.115 4.340 -0.012 0.000 0.204 211 Q C 1.802 177.945 176.000 0.239 0.000 0.982 211 Q CA 1.803 57.731 55.803 0.209 0.000 0.850 211 Q CB -0.637 28.186 28.738 0.142 0.000 0.901 211 Q HN 0.562 nan 8.270 nan 0.000 0.422 212 W N 0.650 122.038 121.300 0.147 0.000 2.335 212 W HA -0.270 4.374 4.660 -0.027 0.000 0.311 212 W C 2.034 178.636 176.519 0.138 0.000 1.213 212 W CA 1.728 59.145 57.345 0.121 0.000 1.274 212 W CB -0.669 28.884 29.460 0.154 0.000 1.148 212 W HN 0.148 nan 8.180 nan 0.000 0.498 213 F N 0.775 120.891 119.950 0.276 0.000 2.134 213 F HA -0.165 4.354 4.527 -0.013 0.000 0.299 213 F C 1.965 177.768 175.800 0.005 0.000 1.097 213 F CA 2.082 60.138 58.000 0.093 0.000 1.264 213 F CB -0.699 38.491 39.000 0.316 0.000 1.001 213 F HN -0.171 nan 8.300 nan 0.000 0.479 214 L N -0.168 121.066 121.223 0.019 0.000 2.465 214 L HA -0.111 4.222 4.340 -0.012 0.000 0.224 214 L C 1.115 177.859 176.870 -0.209 0.000 1.145 214 L CA 0.724 55.476 54.840 -0.147 0.000 0.834 214 L CB -0.537 41.508 42.059 -0.024 0.000 0.944 214 L HN 0.094 nan 8.230 nan 0.000 0.451 215 D N -0.315 119.950 120.400 -0.224 0.000 2.349 215 D HA 0.150 4.783 4.640 -0.012 0.000 0.214 215 D C 0.814 176.907 176.300 -0.345 0.000 1.063 215 D CA 0.060 53.926 54.000 -0.223 0.000 0.847 215 D CB 0.377 41.084 40.800 -0.155 0.000 0.933 215 D HN 0.190 nan 8.370 nan 0.000 0.513 216 L N 3.255 124.137 121.223 -0.567 0.000 2.578 216 L HA 0.014 4.347 4.340 -0.012 0.000 0.279 216 L C -1.624 174.965 176.870 -0.468 0.000 1.227 216 L CA -0.628 53.785 54.840 -0.711 0.000 0.900 216 L CB 0.049 41.410 42.059 -1.163 0.000 1.144 216 L HN -0.193 nan 8.230 nan 0.000 0.496 217 P HA 0.257 nan 4.420 nan 0.000 0.231 217 P C -0.878 176.332 177.300 -0.150 0.000 1.811 217 P CA 0.200 63.200 63.100 -0.167 0.000 1.051 217 P CB 0.123 31.747 31.700 -0.127 0.000 1.951 218 L N 2.215 123.361 121.223 -0.128 0.000 2.469 218 L HA 0.532 4.865 4.340 -0.012 0.000 0.256 218 L C -2.718 174.308 176.870 0.259 0.000 1.006 218 L CA -3.031 51.790 54.840 -0.032 0.000 0.832 218 L CB 2.821 44.750 42.059 -0.217 0.000 1.421 218 L HN -0.136 nan 8.230 nan 0.000 0.410 219 P HA 0.091 nan 4.420 nan 0.000 0.271 219 P C -1.413 176.254 177.300 0.611 0.000 1.216 219 P CA -0.062 63.177 63.100 0.231 0.000 0.776 219 P CB 0.389 32.057 31.700 -0.053 0.000 0.881 220 W N 2.492 124.042 121.300 0.417 0.000 3.047 220 W HA 0.706 5.356 4.660 -0.016 0.000 0.341 220 W C -2.568 174.009 176.519 0.098 0.000 1.225 220 W CA -1.087 56.441 57.345 0.305 0.000 1.150 220 W CB 0.731 30.102 29.460 -0.148 0.000 1.470 220 W HN 0.088 nan 8.180 nan 0.000 0.578 221 L N 2.864 124.227 121.223 0.233 0.000 2.436 221 L HA 0.398 4.731 4.340 -0.012 0.000 0.268 221 L C -2.134 174.847 176.870 0.185 0.000 0.974 221 L CA -2.223 52.572 54.840 -0.075 0.000 0.826 221 L CB 2.863 44.607 42.059 -0.525 0.000 1.291 221 L HN 0.024 nan 8.230 nan 0.000 0.406 222 P HA 0.003 nan 4.420 nan 0.000 0.269 222 P C 0.710 178.049 177.300 0.065 0.000 1.209 222 P CA 0.004 63.221 63.100 0.195 0.000 0.776 222 P CB 1.082 32.899 31.700 0.196 0.000 0.876 223 G N 2.820 111.652 108.800 0.053 0.000 2.547 223 G HA2 -0.380 3.573 3.960 -0.012 0.000 0.221 223 G HA3 -0.380 3.573 3.960 -0.012 0.000 0.221 223 G C 1.656 176.563 174.900 0.012 0.000 1.140 223 G CA 1.186 46.304 45.100 0.031 0.000 0.760 223 G HN 0.629 nan 8.290 nan 0.000 0.583 224 A N 0.490 123.317 122.820 0.011 0.000 2.024 224 A HA -0.002 4.311 4.320 -0.012 0.000 0.220 224 A C 1.265 178.838 177.584 -0.019 0.000 1.164 224 A CA 1.376 53.412 52.037 -0.001 0.000 0.643 224 A CB -0.559 18.443 19.000 0.003 0.000 0.806 224 A HN 0.494 nan 8.150 nan 0.000 0.451 225 D N -1.169 119.209 120.400 -0.037 0.000 2.493 225 D HA 0.205 4.838 4.640 -0.012 0.000 0.240 225 D C 0.837 177.096 176.300 -0.067 0.000 1.142 225 D CA 1.132 55.086 54.000 -0.075 0.000 0.872 225 D CB 0.664 41.378 40.800 -0.143 0.000 1.173 225 D HN 0.120 nan 8.370 nan 0.000 0.467 226 T N 2.608 117.126 114.554 -0.060 0.000 2.958 226 T HA -0.034 4.309 4.350 -0.012 0.000 0.256 226 T C 1.446 176.118 174.700 -0.047 0.000 0.983 226 T CA -0.173 61.903 62.100 -0.040 0.000 0.924 226 T CB 0.129 68.984 68.868 -0.022 0.000 1.136 226 T HN 0.495 nan 8.240 nan 0.000 0.506 227 Q N 1.683 121.440 119.800 -0.071 0.000 2.049 227 Q HA 0.083 4.416 4.340 -0.012 0.000 0.198 227 Q C 1.350 177.294 176.000 -0.093 0.000 0.971 227 Q CA 1.346 57.107 55.803 -0.070 0.000 0.833 227 Q CB -0.348 28.342 28.738 -0.080 0.000 0.896 227 Q HN 0.505 nan 8.270 nan 0.000 0.434 228 G N 0.565 109.248 108.800 -0.195 0.000 2.359 228 G HA2 -0.263 3.690 3.960 -0.012 0.000 0.298 228 G HA3 -0.263 3.690 3.960 -0.012 0.000 0.298 228 G C 0.300 175.065 174.900 -0.225 0.000 1.030 228 G CA 0.688 45.608 45.100 -0.300 0.000 1.149 228 G HN 0.620 nan 8.290 nan 0.000 0.512 229 S N -2.153 113.359 115.700 -0.313 0.000 2.546 229 S HA 0.081 4.544 4.470 -0.012 0.000 0.282 229 S C 0.551 175.095 174.600 -0.094 0.000 1.074 229 S CA 0.406 58.574 58.200 -0.054 0.000 1.254 229 S CB -0.052 63.172 63.200 0.039 0.000 1.103 229 S HN 0.422 nan 8.310 nan 0.000 0.589 230 N N 1.765 120.308 118.700 -0.262 0.000 3.091 230 N HA 0.222 4.954 4.740 -0.012 0.000 0.301 230 N C -1.193 174.148 175.510 -0.283 0.000 1.325 230 N CA -0.503 52.435 53.050 -0.187 0.000 1.143 230 N CB -0.023 38.367 38.487 -0.163 0.000 1.450 230 N HN 0.422 nan 8.380 nan 0.000 0.542 231 W N 1.124 122.309 121.300 -0.192 0.000 2.293 231 W HA 0.081 4.739 4.660 -0.004 0.000 0.342 231 W C 0.725 176.985 176.519 -0.432 0.000 1.274 231 W CA -0.250 56.910 57.345 -0.308 0.000 1.290 231 W CB 0.264 29.507 29.460 -0.362 0.000 1.176 231 W HN 0.080 nan 8.180 nan 0.000 0.570 232 I N 2.333 122.678 120.570 -0.375 0.000 2.428 232 I HA 0.060 4.223 4.170 -0.012 0.000 0.296 232 I C 0.450 176.312 176.117 -0.425 0.000 0.985 232 I CA -0.697 60.248 61.300 -0.591 0.000 1.260 232 I CB 1.244 38.471 38.000 -1.287 0.000 1.389 232 I HN 0.547 nan 8.210 nan 0.000 0.484 233 Q N 3.231 122.881 119.800 -0.250 0.000 2.487 233 Q HA -0.201 4.131 4.340 -0.012 0.000 0.279 233 Q C 0.793 176.721 176.000 -0.120 0.000 1.228 233 Q CA 0.374 56.118 55.803 -0.099 0.000 0.873 233 Q CB -0.870 27.888 28.738 0.035 0.000 1.260 233 Q HN 0.636 nan 8.270 nan 0.000 0.471 234 K N 0.699 120.958 120.400 -0.235 0.000 2.103 234 K HA -0.198 4.115 4.320 -0.012 0.000 0.207 234 K C 1.549 178.086 176.600 -0.105 0.000 1.048 234 K CA 1.520 57.550 56.287 -0.429 0.000 0.930 234 K CB -0.045 32.088 32.500 -0.611 0.000 0.716 234 K HN 0.443 nan 8.250 nan 0.000 0.444 235 E N 0.825 121.027 120.200 0.004 0.000 2.393 235 E HA -0.183 4.159 4.350 -0.012 0.000 0.201 235 E C 1.592 178.240 176.600 0.080 0.000 1.025 235 E CA 1.639 58.103 56.400 0.107 0.000 0.856 235 E CB -0.905 28.871 29.700 0.127 0.000 0.771 235 E HN 0.454 nan 8.360 nan 0.000 0.526 236 T N -0.932 113.649 114.554 0.044 0.000 2.962 236 T HA -0.002 4.341 4.350 -0.012 0.000 0.270 236 T C 1.801 176.524 174.700 0.039 0.000 1.088 236 T CA 0.508 62.629 62.100 0.036 0.000 1.127 236 T CB -0.155 68.728 68.868 0.026 0.000 0.883 236 T HN 0.165 nan 8.240 nan 0.000 0.493 237 L N 1.021 122.292 121.223 0.080 0.000 2.910 237 L HA 0.457 4.790 4.340 -0.012 0.000 0.252 237 L C -0.655 176.257 176.870 0.071 0.000 1.195 237 L CA -0.328 54.560 54.840 0.080 0.000 1.003 237 L CB 0.934 43.078 42.059 0.141 0.000 1.328 237 L HN 0.123 nan 8.230 nan 0.000 0.540 238 V N -1.042 118.911 119.914 0.065 0.000 2.789 238 V HA 0.452 4.565 4.120 -0.012 0.000 0.311 238 V C -0.369 175.715 176.094 -0.017 0.000 1.073 238 V CA -0.399 61.898 62.300 -0.006 0.000 0.921 238 V CB 2.405 34.230 31.823 0.003 0.000 1.009 238 V HN 0.015 nan 8.190 nan 0.000 0.426 239 T N 4.247 118.737 114.554 -0.107 0.000 2.847 239 T HA 0.571 4.914 4.350 -0.012 0.000 0.291 239 T C -0.793 173.839 174.700 -0.113 0.000 0.998 239 T CA -0.125 61.955 62.100 -0.033 0.000 0.967 239 T CB 0.559 69.415 68.868 -0.019 0.000 0.954 239 T HN 0.281 nan 8.240 nan 0.000 0.441 240 F N 3.669 123.625 119.950 0.009 0.000 2.411 240 F HA 0.390 4.910 4.527 -0.011 0.000 0.355 240 F C 1.184 176.982 175.800 -0.004 0.000 1.117 240 F CA -0.884 57.120 58.000 0.005 0.000 1.139 240 F CB 0.863 39.865 39.000 0.004 0.000 1.120 240 F HN 0.123 nan 8.300 nan 0.000 0.493 241 K N 2.239 122.708 120.400 0.115 0.000 2.120 241 K HA 0.133 4.446 4.320 -0.012 0.000 0.245 241 K C -0.142 176.486 176.600 0.047 0.000 1.024 241 K CA -0.551 55.773 56.287 0.062 0.000 0.906 241 K CB 0.405 32.927 32.500 0.037 0.000 1.051 241 K HN 0.630 nan 8.250 nan 0.000 0.491 242 N N 2.773 121.465 118.700 -0.014 0.000 2.412 242 N HA -0.002 4.731 4.740 -0.012 0.000 0.258 242 N C -2.110 173.296 175.510 -0.173 0.000 1.236 242 N CA -0.724 52.279 53.050 -0.078 0.000 0.882 242 N CB 0.283 38.708 38.487 -0.104 0.000 1.066 242 N HN 0.289 nan 8.380 nan 0.000 0.465 243 P HA 0.108 nan 4.420 nan 0.000 0.274 243 P C -1.022 176.085 177.300 -0.322 0.000 1.237 243 P CA 0.196 63.207 63.100 -0.149 0.000 0.793 243 P CB 1.134 32.804 31.700 -0.050 0.000 0.977 244 H N -0.438 118.648 119.070 0.026 0.000 2.754 244 H HA 0.330 4.879 4.556 -0.012 0.000 0.352 244 H C 1.390 176.728 175.328 0.015 0.000 1.213 244 H CA -0.385 55.675 56.048 0.020 0.000 1.244 244 H CB 1.788 31.561 29.762 0.019 0.000 1.843 244 H HN 0.438 nan 8.280 nan 0.000 0.587 245 A N 1.010 123.916 122.820 0.144 0.000 1.915 245 A HA -0.219 4.094 4.320 -0.012 0.000 0.220 245 A C 1.554 179.173 177.584 0.057 0.000 1.198 245 A CA 2.028 54.108 52.037 0.071 0.000 0.647 245 A CB -0.100 18.931 19.000 0.052 0.000 0.825 245 A HN 0.461 nan 8.150 nan 0.000 0.456 246 K N -1.001 119.442 120.400 0.070 0.000 2.402 246 K HA 0.167 4.479 4.320 -0.012 0.000 0.204 246 K C -0.053 176.582 176.600 0.058 0.000 1.056 246 K CA 0.649 56.965 56.287 0.048 0.000 1.069 246 K CB 0.611 33.130 32.500 0.032 0.000 0.888 246 K HN 0.845 nan 8.250 nan 0.000 0.546 247 K N -0.131 120.325 120.400 0.093 0.000 2.522 247 K HA 0.475 4.788 4.320 -0.012 0.000 0.275 247 K C -1.256 175.429 176.600 0.140 0.000 1.006 247 K CA -0.970 55.375 56.287 0.097 0.000 0.890 247 K CB 2.130 34.677 32.500 0.079 0.000 1.475 247 K HN -0.155 nan 8.250 nan 0.000 0.441 248 Q N 1.157 121.032 119.800 0.125 0.000 2.352 248 Q HA 0.223 4.556 4.340 -0.012 0.000 0.270 248 Q C -1.681 174.386 176.000 0.112 0.000 1.006 248 Q CA -0.689 55.192 55.803 0.130 0.000 0.880 248 Q CB 2.065 30.874 28.738 0.117 0.000 1.392 248 Q HN 0.718 nan 8.270 nan 0.000 0.401 249 D N 1.934 122.391 120.400 0.096 0.000 2.264 249 D HA 0.446 5.079 4.640 -0.012 0.000 0.249 249 D C -0.672 175.617 176.300 -0.018 0.000 1.070 249 D CA -0.100 53.923 54.000 0.039 0.000 0.912 249 D CB 1.835 42.656 40.800 0.035 0.000 1.193 249 D HN 0.293 nan 8.370 nan 0.000 0.427 250 V N 1.352 121.202 119.914 -0.107 0.000 2.577 250 V HA 0.420 4.533 4.120 -0.012 0.000 0.303 250 V C 0.004 175.965 176.094 -0.222 0.000 1.042 250 V CA -0.955 61.166 62.300 -0.299 0.000 0.872 250 V CB 1.788 33.326 31.823 -0.475 0.000 0.998 250 V HN 0.429 nan 8.190 nan 0.000 0.423 251 V N 2.733 122.518 119.914 -0.215 0.000 2.680 251 V HA 0.845 4.958 4.120 -0.012 0.000 0.309 251 V C -0.463 175.541 176.094 -0.151 0.000 1.052 251 V CA -0.863 61.349 62.300 -0.147 0.000 0.908 251 V CB 1.858 33.625 31.823 -0.094 0.000 1.001 251 V HN 0.666 nan 8.190 nan 0.000 0.431 252 V N 5.794 125.626 119.914 -0.137 0.000 2.539 252 V HA 0.538 4.651 4.120 -0.012 0.000 0.292 252 V C 0.259 176.291 176.094 -0.103 0.000 1.045 252 V CA -0.507 61.715 62.300 -0.129 0.000 0.945 252 V CB 1.389 33.101 31.823 -0.186 0.000 0.993 252 V HN 0.918 nan 8.190 nan 0.000 0.464 253 L N 5.272 126.448 121.223 -0.080 0.000 2.474 253 L HA 0.428 4.761 4.340 -0.012 0.000 0.259 253 L C 1.232 178.051 176.870 -0.084 0.000 1.232 253 L CA 0.526 55.325 54.840 -0.068 0.000 0.821 253 L CB 0.084 42.113 42.059 -0.050 0.000 1.108 253 L HN 0.772 nan 8.230 nan 0.000 0.495 254 G N -0.210 108.545 108.800 -0.074 0.000 2.580 254 G HA2 0.231 4.184 3.960 -0.012 0.000 0.278 254 G HA3 0.231 4.184 3.960 -0.012 0.000 0.278 254 G C -0.223 174.626 174.900 -0.084 0.000 1.212 254 G CA -0.434 44.618 45.100 -0.080 0.000 0.939 254 G HN 0.560 nan 8.290 nan 0.000 0.513 255 S N -0.809 114.839 115.700 -0.088 0.000 2.561 255 S HA -0.004 4.459 4.470 -0.012 0.000 0.294 255 S C 0.844 175.392 174.600 -0.087 0.000 1.294 255 S CA 0.117 58.263 58.200 -0.090 0.000 1.055 255 S CB 0.452 63.600 63.200 -0.086 0.000 0.819 255 S HN 0.493 nan 8.310 nan 0.000 0.503 256 Q N 2.782 122.529 119.800 -0.089 0.000 2.188 256 Q HA 0.140 4.473 4.340 -0.012 0.000 0.212 256 Q C 1.361 177.295 176.000 -0.110 0.000 0.846 256 Q CA -0.057 55.693 55.803 -0.089 0.000 0.989 256 Q CB 0.200 28.887 28.738 -0.085 0.000 1.114 256 Q HN 0.911 nan 8.270 nan 0.000 0.488 257 E N 0.970 121.086 120.200 -0.139 0.000 2.023 257 E HA -0.171 4.172 4.350 -0.012 0.000 0.196 257 E C 1.802 178.197 176.600 -0.341 0.000 1.003 257 E CA 1.438 57.694 56.400 -0.239 0.000 0.809 257 E CB -0.077 29.469 29.700 -0.257 0.000 0.755 257 E HN 0.428 nan 8.360 nan 0.000 0.449 258 G N 0.521 109.172 108.800 -0.248 0.000 2.469 258 G HA2 -0.303 3.650 3.960 -0.012 0.000 0.220 258 G HA3 -0.303 3.650 3.960 -0.012 0.000 0.220 258 G C 1.628 176.477 174.900 -0.085 0.000 1.136 258 G CA 1.081 46.082 45.100 -0.165 0.000 0.759 258 G HN 0.435 nan 8.290 nan 0.000 0.562 259 A N 0.152 122.924 122.820 -0.080 0.000 1.930 259 A HA 0.075 4.388 4.320 -0.012 0.000 0.217 259 A C 2.435 180.003 177.584 -0.028 0.000 1.175 259 A CA 1.801 53.811 52.037 -0.045 0.000 0.627 259 A CB -0.275 18.693 19.000 -0.053 0.000 0.815 259 A HN 0.311 nan 8.150 nan 0.000 0.443 260 M N -0.969 118.602 119.600 -0.048 0.000 2.098 260 M HA -0.072 4.401 4.480 -0.012 0.000 0.262 260 M C 1.965 178.266 176.300 0.001 0.000 1.072 260 M CA 1.540 56.835 55.300 -0.009 0.000 1.133 260 M CB -1.711 30.884 32.600 -0.010 0.000 1.344 260 M HN 0.614 nan 8.290 nan 0.000 0.414 261 H N -0.882 118.101 119.070 -0.144 0.000 2.394 261 H HA -0.143 4.406 4.556 -0.012 0.000 0.297 261 H C 1.900 177.134 175.328 -0.156 0.000 1.113 261 H CA 1.568 57.497 56.048 -0.198 0.000 1.277 261 H CB 0.084 29.794 29.762 -0.086 0.000 1.370 261 H HN 0.380 nan 8.280 nan 0.000 0.506 262 T N 0.105 114.684 114.554 0.042 0.000 2.812 262 T HA -0.034 4.309 4.350 -0.012 0.000 0.264 262 T C 2.223 176.919 174.700 -0.007 0.000 1.042 262 T CA 0.857 62.963 62.100 0.010 0.000 1.140 262 T CB -0.241 68.636 68.868 0.015 0.000 0.870 262 T HN 0.433 nan 8.240 nan 0.000 0.445 263 A N 0.764 123.597 122.820 0.020 0.000 2.172 263 A HA 0.186 4.499 4.320 -0.012 0.000 0.216 263 A C 1.624 179.201 177.584 -0.012 0.000 1.154 263 A CA 0.759 52.843 52.037 0.079 0.000 0.701 263 A CB -0.567 18.563 19.000 0.217 0.000 0.789 263 A HN 0.494 nan 8.150 nan 0.000 0.465 264 L N 0.735 121.874 121.223 -0.140 0.000 2.912 264 L HA 0.124 4.457 4.340 -0.012 0.000 0.240 264 L C -0.250 176.455 176.870 -0.274 0.000 1.262 264 L CA -0.291 54.343 54.840 -0.344 0.000 1.058 264 L CB 0.094 41.707 42.059 -0.744 0.000 1.383 264 L HN 0.052 nan 8.230 nan 0.000 0.512 265 T N 0.156 114.623 114.554 -0.146 0.000 2.729 265 T HA 0.426 4.769 4.350 -0.012 0.000 0.296 265 T C 1.087 175.746 174.700 -0.068 0.000 0.928 265 T CA 0.678 62.729 62.100 -0.081 0.000 1.045 265 T CB 1.321 70.163 68.868 -0.043 0.000 0.902 265 T HN 0.608 nan 8.240 nan 0.000 0.500 266 G N 2.955 111.735 108.800 -0.033 0.000 2.234 266 G HA2 -0.133 3.820 3.960 -0.012 0.000 0.235 266 G HA3 -0.133 3.820 3.960 -0.012 0.000 0.235 266 G C 0.407 175.300 174.900 -0.012 0.000 0.997 266 G CA -0.214 44.875 45.100 -0.019 0.000 0.623 266 G HN 1.117 nan 8.290 nan 0.000 0.514 267 A N 0.913 123.713 122.820 -0.034 0.000 2.511 267 A HA 0.559 4.872 4.320 -0.012 0.000 0.242 267 A C 0.889 178.557 177.584 0.141 0.000 1.069 267 A CA 1.265 53.302 52.037 0.000 0.000 0.763 267 A CB 0.097 19.054 19.000 -0.072 0.000 1.001 267 A HN 0.909 nan 8.150 nan 0.000 0.498 268 T N 2.862 117.473 114.554 0.094 0.000 2.765 268 T HA 0.097 4.440 4.350 -0.012 0.000 0.284 268 T C 0.398 175.157 174.700 0.099 0.000 0.946 268 T CA 0.554 62.703 62.100 0.082 0.000 1.185 268 T CB -0.287 68.606 68.868 0.042 0.000 0.887 268 T HN 0.703 nan 8.240 nan 0.000 0.532 269 E N 3.813 124.041 120.200 0.045 0.000 2.316 269 E HA 0.158 4.501 4.350 -0.012 0.000 0.275 269 E C -0.380 176.055 176.600 -0.274 0.000 1.029 269 E CA -0.620 55.651 56.400 -0.215 0.000 0.871 269 E CB 0.381 29.944 29.700 -0.227 0.000 1.022 269 E HN 0.355 nan 8.360 nan 0.000 0.418 270 I N 5.157 125.486 120.570 -0.402 0.000 2.354 270 I HA 0.071 4.234 4.170 -0.012 0.000 0.292 270 I C 0.509 176.365 176.117 -0.436 0.000 0.989 270 I CA -0.574 60.488 61.300 -0.396 0.000 1.188 270 I CB 1.131 38.878 38.000 -0.422 0.000 1.342 270 I HN 0.671 nan 8.210 nan 0.000 0.457 271 Q N 7.024 126.598 119.800 -0.377 0.000 2.443 271 Q HA 0.661 4.994 4.340 -0.012 0.000 0.232 271 Q C -0.644 175.162 176.000 -0.323 0.000 1.026 271 Q CA -0.521 55.094 55.803 -0.314 0.000 0.924 271 Q CB 1.679 30.273 28.738 -0.240 0.000 1.256 271 Q HN 0.709 nan 8.270 nan 0.000 0.519 272 M N -0.962 118.491 119.600 -0.245 0.000 2.643 272 M HA 0.618 5.091 4.480 -0.012 0.000 0.276 272 M C -1.727 174.490 176.300 -0.138 0.000 1.200 272 M CA -0.773 54.405 55.300 -0.203 0.000 0.863 272 M CB 2.510 34.988 32.600 -0.204 0.000 1.711 272 M HN 0.810 nan 8.290 nan 0.000 0.492 273 S N -0.426 115.212 115.700 -0.104 0.000 2.533 273 S HA 0.661 5.124 4.470 -0.012 0.000 0.271 273 S C -0.224 174.344 174.600 -0.052 0.000 1.143 273 S CA -0.098 58.059 58.200 -0.072 0.000 0.891 273 S CB 1.586 64.748 63.200 -0.063 0.000 1.105 273 S HN 1.270 nan 8.310 nan 0.000 0.468 274 S N 1.172 116.849 115.700 -0.039 0.000 3.533 274 S HA -0.116 4.347 4.470 -0.012 0.000 0.347 274 S C 1.443 176.028 174.600 -0.025 0.000 1.101 274 S CA 1.539 59.723 58.200 -0.026 0.000 1.009 274 S CB -1.764 61.423 63.200 -0.021 0.000 0.916 274 S HN 2.595 nan 8.310 nan 0.000 0.496 275 G N -0.424 108.356 108.800 -0.033 0.000 2.205 275 G HA2 -0.330 3.623 3.960 -0.012 0.000 0.261 275 G HA3 -0.330 3.623 3.960 -0.012 0.000 0.261 275 G C -0.254 174.623 174.900 -0.038 0.000 0.980 275 G CA 0.270 45.353 45.100 -0.029 0.000 0.632 275 G HN 0.701 nan 8.290 nan 0.000 0.533 276 N N 0.090 118.763 118.700 -0.046 0.000 2.473 276 N HA 0.651 5.384 4.740 -0.012 0.000 0.291 276 N C 0.134 175.591 175.510 -0.087 0.000 1.083 276 N CA -0.442 52.580 53.050 -0.046 0.000 0.951 276 N CB 1.251 39.719 38.487 -0.031 0.000 1.164 276 N HN 0.270 nan 8.380 nan 0.000 0.480 277 L N 1.805 122.976 121.223 -0.087 0.000 2.326 277 L HA 0.379 4.712 4.340 -0.012 0.000 0.278 277 L C -0.319 176.388 176.870 -0.273 0.000 1.092 277 L CA -0.453 54.251 54.840 -0.227 0.000 0.810 277 L CB 0.404 42.343 42.059 -0.200 0.000 1.153 277 L HN 0.277 nan 8.230 nan 0.000 0.439 278 L N 3.288 124.235 121.223 -0.459 0.000 2.325 278 L HA 0.592 4.925 4.340 -0.012 0.000 0.278 278 L C -0.751 175.748 176.870 -0.618 0.000 1.023 278 L CA -0.363 54.277 54.840 -0.333 0.000 0.811 278 L CB 1.398 43.328 42.059 -0.215 0.000 1.249 278 L HN 0.385 nan 8.230 nan 0.000 0.431 279 F N -0.935 118.945 119.950 -0.117 0.000 2.664 279 F HA 0.503 5.023 4.527 -0.011 0.000 0.329 279 F C 0.218 175.871 175.800 -0.245 0.000 1.090 279 F CA -0.866 57.065 58.000 -0.115 0.000 0.978 279 F CB 1.974 40.964 39.000 -0.017 0.000 1.378 279 F HN 0.291 nan 8.300 nan 0.000 0.495 280 T N -0.335 114.172 114.554 -0.078 0.000 2.853 280 T HA 0.654 4.997 4.350 -0.012 0.000 0.317 280 T C 0.069 174.680 174.700 -0.147 0.000 1.059 280 T CA -0.747 61.049 62.100 -0.508 0.000 0.954 280 T CB 0.460 69.084 68.868 -0.407 0.000 0.994 280 T HN 0.859 nan 8.240 nan 0.000 0.479 281 G N 1.710 110.614 108.800 0.173 0.000 2.580 281 G HA2 0.555 4.508 3.960 -0.012 0.000 0.278 281 G HA3 0.555 4.508 3.960 -0.012 0.000 0.278 281 G C -1.156 173.698 174.900 -0.076 0.000 1.212 281 G CA -0.779 44.478 45.100 0.261 0.000 0.939 281 G HN 0.834 nan 8.290 nan 0.000 0.513 282 H N -1.135 118.101 119.070 0.278 0.000 2.840 282 H HA 0.501 5.050 4.556 -0.012 0.000 0.340 282 H C -0.436 174.897 175.328 0.009 0.000 1.004 282 H CA -0.515 55.605 56.048 0.121 0.000 1.288 282 H CB 1.644 31.448 29.762 0.071 0.000 1.607 282 H HN 0.261 nan 8.280 nan 0.000 0.522 283 L N 2.469 123.708 121.223 0.026 0.000 2.341 283 L HA 0.573 4.906 4.340 -0.012 0.000 0.267 283 L C -0.389 176.430 176.870 -0.086 0.000 1.009 283 L CA -0.971 53.802 54.840 -0.111 0.000 0.819 283 L CB 2.085 44.020 42.059 -0.206 0.000 1.323 283 L HN 0.418 nan 8.230 nan 0.000 0.425 284 K N 1.753 122.081 120.400 -0.121 0.000 2.413 284 K HA 0.589 4.902 4.320 -0.012 0.000 0.257 284 K C -1.559 174.950 176.600 -0.150 0.000 0.946 284 K CA -0.486 55.732 56.287 -0.115 0.000 0.823 284 K CB 2.050 34.489 32.500 -0.102 0.000 1.109 284 K HN 0.574 nan 8.250 nan 0.000 0.427 285 c N 1.583 120.088 118.600 -0.159 0.000 2.779 285 c HA 0.597 5.160 4.570 -0.012 0.000 0.314 285 c C -0.431 173.550 174.090 -0.182 0.000 1.231 285 c CA -1.166 55.057 56.329 -0.177 0.000 1.652 285 c CB 1.651 44.055 42.510 -0.177 0.000 2.198 285 c HN 0.908 nan 8.230 nan 0.000 0.483 286 R N 1.123 121.509 120.500 -0.191 0.000 2.599 286 R HA 0.912 5.245 4.340 -0.012 0.000 0.295 286 R C -1.491 174.859 176.300 0.083 0.000 0.963 286 R CA -0.558 55.458 56.100 -0.140 0.000 0.883 286 R CB 0.947 30.986 30.300 -0.434 0.000 1.171 286 R HN 0.648 nan 8.270 nan 0.000 0.450 287 L N -1.480 119.905 121.223 0.271 0.000 2.393 287 L HA 0.710 5.043 4.340 -0.012 0.000 0.260 287 L C -0.717 176.324 176.870 0.286 0.000 1.002 287 L CA -1.073 53.950 54.840 0.306 0.000 0.818 287 L CB 2.310 44.369 42.059 -0.001 0.000 1.369 287 L HN 0.745 nan 8.230 nan 0.000 0.412 288 R N 2.122 122.645 120.500 0.038 0.000 2.686 288 R HA 0.697 5.030 4.340 -0.012 0.000 0.286 288 R C -0.568 175.661 176.300 -0.119 0.000 0.969 288 R CA -0.647 55.301 56.100 -0.253 0.000 0.898 288 R CB 1.932 31.764 30.300 -0.781 0.000 1.183 288 R HN 0.998 nan 8.270 nan 0.000 0.456 289 M N 2.497 122.035 119.600 -0.103 0.000 2.412 289 M HA 0.055 4.527 4.480 -0.012 0.000 0.315 289 M C 0.675 176.939 176.300 -0.059 0.000 1.092 289 M CA -0.137 55.135 55.300 -0.047 0.000 0.974 289 M CB 0.720 33.313 32.600 -0.012 0.000 1.437 289 M HN 0.572 nan 8.290 nan 0.000 0.524 290 D N 1.194 121.531 120.400 -0.104 0.000 2.351 290 D HA -0.176 4.457 4.640 -0.012 0.000 0.216 290 D C 0.982 177.247 176.300 -0.058 0.000 0.968 290 D CA 1.114 55.061 54.000 -0.087 0.000 0.899 290 D CB -0.124 40.602 40.800 -0.123 0.000 0.907 290 D HN 0.332 nan 8.370 nan 0.000 0.514 291 K N -0.359 120.012 120.400 -0.049 0.000 2.372 291 K HA 0.285 4.598 4.320 -0.012 0.000 0.200 291 K C 0.411 177.012 176.600 0.001 0.000 1.022 291 K CA -0.232 56.040 56.287 -0.025 0.000 1.125 291 K CB 0.950 33.434 32.500 -0.025 0.000 0.855 291 K HN 0.128 nan 8.250 nan 0.000 0.524 292 L N 1.535 122.763 121.223 0.009 0.000 2.358 292 L HA 0.329 4.662 4.340 -0.012 0.000 0.268 292 L C -0.136 176.762 176.870 0.046 0.000 1.032 292 L CA -0.608 54.258 54.840 0.043 0.000 0.805 292 L CB 1.489 43.572 42.059 0.039 0.000 1.253 292 L HN 0.133 nan 8.230 nan 0.000 0.452 293 Q N 1.081 120.934 119.800 0.088 0.000 2.575 293 Q HA 0.489 4.822 4.340 -0.012 0.000 0.290 293 Q C -1.632 174.450 176.000 0.136 0.000 0.963 293 Q CA -1.008 54.838 55.803 0.073 0.000 0.783 293 Q CB 1.891 30.647 28.738 0.030 0.000 1.467 293 Q HN 0.399 nan 8.270 nan 0.000 0.402 294 L N 1.275 122.558 121.223 0.101 0.000 2.452 294 L HA 0.350 4.683 4.340 -0.012 0.000 0.267 294 L C 0.158 177.063 176.870 0.059 0.000 1.188 294 L CA -0.287 54.632 54.840 0.132 0.000 0.821 294 L CB 0.444 42.551 42.059 0.081 0.000 1.102 294 L HN 0.607 nan 8.230 nan 0.000 0.470 295 K N 1.386 121.813 120.400 0.044 0.000 2.185 295 K HA 0.451 4.764 4.320 -0.012 0.000 0.269 295 K C 0.235 176.823 176.600 -0.020 0.000 0.987 295 K CA 0.114 56.327 56.287 -0.123 0.000 0.865 295 K CB 1.217 33.483 32.500 -0.389 0.000 1.090 295 K HN 0.757 nan 8.250 nan 0.000 0.450 296 G N 4.336 113.067 108.800 -0.115 0.000 2.414 296 G HA2 -0.195 3.758 3.960 -0.012 0.000 0.256 296 G HA3 -0.195 3.758 3.960 -0.012 0.000 0.256 296 G C 0.006 174.846 174.900 -0.100 0.000 1.128 296 G CA 0.237 45.230 45.100 -0.179 0.000 0.944 296 G HN 0.673 nan 8.290 nan 0.000 0.500 297 M N 0.543 120.054 119.600 -0.148 0.000 2.476 297 M HA 0.271 4.744 4.480 -0.012 0.000 0.262 297 M C 2.290 178.526 176.300 -0.106 0.000 1.111 297 M CA 2.139 57.397 55.300 -0.071 0.000 1.127 297 M CB -0.120 32.446 32.600 -0.056 0.000 1.376 297 M HN 0.613 nan 8.290 nan 0.000 0.465 298 S N -0.301 115.251 115.700 -0.247 0.000 2.442 298 S HA -0.065 4.398 4.470 -0.012 0.000 0.236 298 S C 0.220 174.727 174.600 -0.154 0.000 1.007 298 S CA 0.387 58.441 58.200 -0.242 0.000 0.965 298 S CB -0.401 62.585 63.200 -0.356 0.000 0.773 298 S HN 0.476 nan 8.310 nan 0.000 0.504 299 Y N 2.308 122.599 120.300 -0.015 0.000 2.299 299 Y HA 0.439 4.982 4.550 -0.012 0.000 0.335 299 Y C 1.055 176.950 175.900 -0.007 0.000 1.287 299 Y CA -1.072 57.020 58.100 -0.013 0.000 1.424 299 Y CB 0.446 38.895 38.460 -0.019 0.000 1.326 299 Y HN 0.169 nan 8.280 nan 0.000 0.567 300 S N 1.253 117.064 115.700 0.184 0.000 2.648 300 S HA 0.594 5.057 4.470 -0.012 0.000 0.305 300 S C -0.569 174.071 174.600 0.067 0.000 1.094 300 S CA -1.203 57.055 58.200 0.096 0.000 0.983 300 S CB 1.142 64.385 63.200 0.072 0.000 1.101 300 S HN 0.398 nan 8.310 nan 0.000 0.514 301 M N 1.664 121.297 119.600 0.056 0.000 2.268 301 M HA 0.166 4.638 4.480 -0.012 0.000 0.349 301 M C 0.001 176.328 176.300 0.045 0.000 1.485 301 M CA -0.581 54.750 55.300 0.051 0.000 1.094 301 M CB -0.934 31.700 32.600 0.058 0.000 1.843 301 M HN 0.757 nan 8.290 nan 0.000 0.460 302 c N 4.071 122.681 118.600 0.016 0.000 2.275 302 c HA -0.008 4.555 4.570 -0.012 0.000 0.391 302 c C 1.449 175.621 174.090 0.136 0.000 1.503 302 c CA 0.259 56.592 56.329 0.007 0.000 1.502 302 c CB -1.284 41.201 42.510 -0.041 0.000 2.529 302 c HN 0.836 nan 8.230 nan 0.000 0.588 303 T N 2.276 116.917 114.554 0.145 0.000 3.415 303 T HA 0.325 4.668 4.350 -0.012 0.000 0.282 303 T C 0.795 175.577 174.700 0.138 0.000 1.007 303 T CA 0.191 62.377 62.100 0.144 0.000 0.958 303 T CB 0.303 69.225 68.868 0.090 0.000 1.171 303 T HN 0.959 nan 8.240 nan 0.000 0.500 304 G N 1.188 110.112 108.800 0.207 0.000 2.671 304 G HA2 0.639 4.592 3.960 -0.012 0.000 0.275 304 G HA3 0.639 4.592 3.960 -0.012 0.000 0.275 304 G C -0.859 174.014 174.900 -0.045 0.000 1.368 304 G CA -0.928 44.177 45.100 0.008 0.000 1.044 304 G HN 0.300 nan 8.290 nan 0.000 0.543 305 K N -0.417 119.865 120.400 -0.198 0.000 2.156 305 K HA 0.504 4.817 4.320 -0.012 0.000 0.271 305 K C -1.239 175.227 176.600 -0.223 0.000 0.995 305 K CA -0.225 56.010 56.287 -0.086 0.000 0.890 305 K CB 1.467 33.934 32.500 -0.055 0.000 1.073 305 K HN 0.255 nan 8.250 nan 0.000 0.454 306 F N 1.445 121.458 119.950 0.105 0.000 2.450 306 F HA 0.427 4.947 4.527 -0.012 0.000 0.328 306 F C 0.286 176.120 175.800 0.056 0.000 1.068 306 F CA -0.847 57.221 58.000 0.113 0.000 1.007 306 F CB 1.124 40.208 39.000 0.140 0.000 1.251 306 F HN 0.367 nan 8.300 nan 0.000 0.492 307 K N -0.352 120.192 120.400 0.239 0.000 2.507 307 K HA 0.641 4.954 4.320 -0.012 0.000 0.251 307 K C -1.822 174.858 176.600 0.133 0.000 0.943 307 K CA -0.853 55.517 56.287 0.138 0.000 0.794 307 K CB 1.821 34.364 32.500 0.072 0.000 1.188 307 K HN 0.361 nan 8.250 nan 0.000 0.428 308 V N 4.389 124.368 119.914 0.108 0.000 2.400 308 V HA -0.075 4.038 4.120 -0.012 0.000 0.263 308 V C 1.682 177.817 176.094 0.069 0.000 1.026 308 V CA -0.119 62.233 62.300 0.088 0.000 1.077 308 V CB 0.464 32.335 31.823 0.080 0.000 1.054 308 V HN 0.770 nan 8.190 nan 0.000 0.477 309 V N 4.618 124.569 119.914 0.063 0.000 2.317 309 V HA -0.209 3.904 4.120 -0.012 0.000 0.251 309 V C 1.100 177.214 176.094 0.033 0.000 1.065 309 V CA 2.541 64.866 62.300 0.042 0.000 1.049 309 V CB -0.898 30.945 31.823 0.033 0.000 0.651 309 V HN 1.071 nan 8.190 nan 0.000 0.450 310 K N -0.552 119.873 120.400 0.042 0.000 2.092 310 K HA 0.468 4.781 4.320 -0.012 0.000 0.252 310 K C -0.515 176.123 176.600 0.064 0.000 0.988 310 K CA -0.856 55.458 56.287 0.045 0.000 0.837 310 K CB 1.069 33.592 32.500 0.038 0.000 1.493 310 K HN -0.049 nan 8.250 nan 0.000 0.449 311 E N 1.327 121.571 120.200 0.074 0.000 2.324 311 E HA 0.127 4.470 4.350 -0.012 0.000 0.271 311 E C -0.485 176.179 176.600 0.107 0.000 1.028 311 E CA -0.468 55.990 56.400 0.096 0.000 0.890 311 E CB 0.433 30.190 29.700 0.095 0.000 1.004 311 E HN 0.351 nan 8.360 nan 0.000 0.431 312 I N 3.576 124.220 120.570 0.123 0.000 2.741 312 I HA -0.049 4.114 4.170 -0.012 0.000 0.288 312 I C 0.436 176.621 176.117 0.114 0.000 1.192 312 I CA 0.201 61.549 61.300 0.080 0.000 1.426 312 I CB 0.468 38.501 38.000 0.055 0.000 1.367 312 I HN 0.519 nan 8.210 nan 0.000 0.563 313 A N 7.125 129.982 122.820 0.063 0.000 2.312 313 A HA 0.494 4.806 4.320 -0.012 0.000 0.326 313 A C -0.268 177.360 177.584 0.074 0.000 1.172 313 A CA -0.652 51.446 52.037 0.101 0.000 0.821 313 A CB 0.719 19.788 19.000 0.115 0.000 1.166 313 A HN 0.739 nan 8.150 nan 0.000 0.493 314 E N 0.905 121.186 120.200 0.135 0.000 2.231 314 E HA 0.440 4.783 4.350 -0.012 0.000 0.277 314 E C 0.123 176.776 176.600 0.087 0.000 0.999 314 E CA -0.371 56.107 56.400 0.130 0.000 0.827 314 E CB 1.565 31.389 29.700 0.205 0.000 1.101 314 E HN 0.782 nan 8.360 nan 0.000 0.393 315 T N -0.459 114.135 114.554 0.065 0.000 2.923 315 T HA 0.152 4.495 4.350 -0.012 0.000 0.281 315 T C 0.814 175.483 174.700 -0.051 0.000 0.995 315 T CA -0.620 61.510 62.100 0.049 0.000 0.985 315 T CB 1.136 70.094 68.868 0.151 0.000 1.114 315 T HN 0.379 nan 8.240 nan 0.000 0.548 316 Q N -0.654 118.997 119.800 -0.247 0.000 2.482 316 Q HA 0.051 4.384 4.340 -0.012 0.000 0.209 316 Q C 0.193 175.890 176.000 -0.504 0.000 0.961 316 Q CA 0.722 56.287 55.803 -0.397 0.000 0.945 316 Q CB -0.170 28.258 28.738 -0.518 0.000 1.012 316 Q HN 0.787 nan 8.270 nan 0.000 0.515 317 H N -1.669 117.461 119.070 0.100 0.000 2.475 317 H HA 0.326 4.875 4.556 -0.012 0.000 0.276 317 H C 0.761 176.088 175.328 -0.003 0.000 1.126 317 H CA 0.097 56.208 56.048 0.106 0.000 1.023 317 H CB 0.741 30.666 29.762 0.270 0.000 1.669 317 H HN 0.245 nan 8.280 nan 0.000 0.573 318 G N 1.303 110.120 108.800 0.027 0.000 2.160 318 G HA2 -0.330 3.623 3.960 -0.012 0.000 0.251 318 G HA3 -0.330 3.623 3.960 -0.012 0.000 0.251 318 G C 0.525 175.357 174.900 -0.114 0.000 1.008 318 G CA 0.721 45.779 45.100 -0.069 0.000 0.724 318 G HN 0.689 nan 8.290 nan 0.000 0.514 319 T N -2.024 112.510 114.554 -0.034 0.000 2.858 319 T HA 0.827 5.170 4.350 -0.012 0.000 0.285 319 T C 0.055 174.715 174.700 -0.067 0.000 1.052 319 T CA -0.475 61.587 62.100 -0.063 0.000 1.009 319 T CB 2.687 71.559 68.868 0.007 0.000 1.241 319 T HN 1.382 nan 8.240 nan 0.000 0.542 320 I N -1.607 118.879 120.570 -0.141 0.000 2.828 320 I HA 0.822 4.985 4.170 -0.012 0.000 0.302 320 I C -1.504 174.532 176.117 -0.135 0.000 1.101 320 I CA -1.629 59.550 61.300 -0.202 0.000 1.031 320 I CB 2.406 40.076 38.000 -0.550 0.000 1.231 320 I HN 0.416 nan 8.210 nan 0.000 0.427 321 V N 5.684 125.543 119.914 -0.092 0.000 2.334 321 V HA 0.446 4.559 4.120 -0.012 0.000 0.281 321 V C 0.004 176.037 176.094 -0.101 0.000 1.016 321 V CA -0.295 61.958 62.300 -0.078 0.000 0.832 321 V CB 1.309 33.135 31.823 0.005 0.000 0.999 321 V HN 0.504 nan 8.190 nan 0.000 0.439 322 I N 5.275 125.772 120.570 -0.122 0.000 2.307 322 I HA 0.466 4.629 4.170 -0.012 0.000 0.289 322 I C 0.474 176.543 176.117 -0.080 0.000 1.021 322 I CA -0.374 60.883 61.300 -0.071 0.000 1.224 322 I CB 1.037 39.030 38.000 -0.012 0.000 1.376 322 I HN 0.475 nan 8.210 nan 0.000 0.470 323 R N 6.947 127.423 120.500 -0.040 0.000 2.205 323 R HA 0.468 4.801 4.340 -0.012 0.000 0.342 323 R C -0.714 175.599 176.300 0.022 0.000 1.058 323 R CA -0.370 55.712 56.100 -0.031 0.000 0.904 323 R CB 0.798 31.112 30.300 0.023 0.000 1.089 323 R HN 0.600 nan 8.270 nan 0.000 0.471 324 V N 1.058 120.994 119.914 0.037 0.000 2.881 324 V HA 0.556 4.669 4.120 -0.012 0.000 0.316 324 V C -0.803 175.390 176.094 0.166 0.000 1.070 324 V CA -0.930 61.442 62.300 0.119 0.000 0.976 324 V CB 1.845 33.751 31.823 0.138 0.000 1.038 324 V HN 0.767 nan 8.190 nan 0.000 0.446 325 Q N 1.466 121.396 119.800 0.218 0.000 2.304 325 Q HA 0.410 4.743 4.340 -0.012 0.000 0.270 325 Q C -1.828 174.306 176.000 0.223 0.000 1.035 325 Q CA -0.724 55.190 55.803 0.185 0.000 0.781 325 Q CB 2.307 31.101 28.738 0.093 0.000 1.261 325 Q HN 0.938 nan 8.270 nan 0.000 0.444 326 Y N 3.056 123.366 120.300 0.017 0.000 2.377 326 Y HA 0.072 4.615 4.550 -0.012 0.000 0.330 326 Y C 0.346 176.134 175.900 -0.188 0.000 1.108 326 Y CA 0.626 58.588 58.100 -0.229 0.000 1.308 326 Y CB 0.880 39.201 38.460 -0.232 0.000 1.216 326 Y HN 0.751 nan 8.280 nan 0.000 0.518 327 E N 3.218 123.024 120.200 -0.655 0.000 2.526 327 E HA 0.169 4.511 4.350 -0.012 0.000 0.208 327 E C 0.708 176.867 176.600 -0.736 0.000 0.997 327 E CA -0.196 55.896 56.400 -0.513 0.000 0.961 327 E CB 0.763 30.292 29.700 -0.286 0.000 1.030 327 E HN 0.843 nan 8.360 nan 0.000 0.483 328 G N 0.636 108.524 108.800 -1.520 0.000 2.532 328 G HA2 0.208 4.161 3.960 -0.012 0.000 0.291 328 G HA3 0.208 4.161 3.960 -0.012 0.000 0.291 328 G C -0.397 174.068 174.900 -0.724 0.000 1.349 328 G CA -0.427 44.006 45.100 -1.112 0.000 1.038 328 G HN -0.093 nan 8.290 nan 0.000 0.518 329 D N -1.373 118.897 120.400 -0.217 0.000 2.433 329 D HA 0.520 5.153 4.640 -0.012 0.000 0.236 329 D C 0.527 176.916 176.300 0.148 0.000 1.026 329 D CA 0.507 54.504 54.000 -0.005 0.000 0.884 329 D CB 1.816 42.596 40.800 -0.034 0.000 1.384 329 D HN 0.953 nan 8.370 nan 0.000 0.477 330 G N 0.538 109.416 108.800 0.131 0.000 2.145 330 G HA2 -0.157 3.796 3.960 -0.012 0.000 0.145 330 G HA3 -0.157 3.796 3.960 -0.012 0.000 0.145 330 G C 0.107 175.034 174.900 0.044 0.000 1.017 330 G CA 0.145 45.301 45.100 0.093 0.000 0.682 330 G HN 0.635 nan 8.290 nan 0.000 0.504 331 S N 0.379 116.108 115.700 0.049 0.000 2.638 331 S HA 0.842 5.305 4.470 -0.012 0.000 0.298 331 S C -1.899 172.657 174.600 -0.072 0.000 1.111 331 S CA -1.259 56.896 58.200 -0.074 0.000 1.027 331 S CB 2.252 65.439 63.200 -0.022 0.000 1.064 331 S HN 0.320 nan 8.310 nan 0.000 0.525 332 P HA 0.201 nan 4.420 nan 0.000 0.261 332 P C -0.182 176.784 177.300 -0.557 0.000 1.183 332 P CA -0.195 62.633 63.100 -0.454 0.000 0.761 332 P CB -0.542 30.742 31.700 -0.695 0.000 0.785 333 c N 1.187 119.490 118.600 -0.494 0.000 3.171 333 c HA 0.577 5.140 4.570 -0.012 0.000 0.308 333 c C -0.202 173.723 174.090 -0.275 0.000 1.334 333 c CA -1.314 54.815 56.329 -0.334 0.000 1.473 333 c CB 1.404 43.748 42.510 -0.277 0.000 1.866 333 c HN 0.510 nan 8.230 nan 0.000 0.465 334 K N 1.048 121.386 120.400 -0.102 0.000 2.249 334 K HA 0.552 4.865 4.320 -0.012 0.000 0.280 334 K C -0.596 175.998 176.600 -0.010 0.000 1.033 334 K CA -0.187 56.086 56.287 -0.023 0.000 0.946 334 K CB 0.601 33.134 32.500 0.055 0.000 1.005 334 K HN 0.651 nan 8.250 nan 0.000 0.469 335 I N 6.676 127.243 120.570 -0.005 0.000 2.337 335 I HA 0.135 4.298 4.170 -0.012 0.000 0.291 335 I C -2.058 174.051 176.117 -0.013 0.000 1.046 335 I CA -2.254 59.042 61.300 -0.006 0.000 1.324 335 I CB 1.025 38.970 38.000 -0.092 0.000 1.409 335 I HN 0.334 nan 8.210 nan 0.000 0.494 336 P HA 0.218 nan 4.420 nan 0.000 0.276 336 P C -1.040 176.268 177.300 0.014 0.000 1.235 336 P CA 0.068 63.180 63.100 0.020 0.000 0.772 336 P CB 0.355 32.081 31.700 0.043 0.000 0.871 337 F N 1.881 121.766 119.950 -0.108 0.000 2.622 337 F HA 0.457 4.977 4.527 -0.012 0.000 0.318 337 F C -1.082 174.680 175.800 -0.064 0.000 1.135 337 F CA -0.448 57.483 58.000 -0.115 0.000 1.015 337 F CB 1.885 40.805 39.000 -0.133 0.000 1.275 337 F HN 0.253 nan 8.300 nan 0.000 0.457 338 E N 6.057 126.024 120.200 -0.389 0.000 2.363 338 E HA 0.507 4.850 4.350 -0.012 0.000 0.281 338 E C -1.857 174.598 176.600 -0.242 0.000 0.953 338 E CA -0.636 55.678 56.400 -0.142 0.000 0.778 338 E CB 2.013 31.674 29.700 -0.063 0.000 1.220 338 E HN 0.629 nan 8.360 nan 0.000 0.431 339 I N 4.887 125.427 120.570 -0.051 0.000 2.362 339 I HA 0.434 4.597 4.170 -0.012 0.000 0.289 339 I C -0.045 176.098 176.117 0.043 0.000 0.994 339 I CA -0.346 60.946 61.300 -0.013 0.000 1.158 339 I CB 1.154 39.185 38.000 0.051 0.000 1.315 339 I HN 0.451 nan 8.210 nan 0.000 0.451 340 M N 4.178 123.826 119.600 0.080 0.000 2.744 340 M HA 0.389 4.862 4.480 -0.012 0.000 0.283 340 M C -1.028 175.371 176.300 0.165 0.000 1.275 340 M CA -1.014 54.357 55.300 0.119 0.000 0.796 340 M CB 2.007 34.669 32.600 0.103 0.000 1.739 340 M HN 0.487 nan 8.290 nan 0.000 0.454 341 D N 0.596 121.106 120.400 0.184 0.000 2.411 341 D HA 0.174 4.807 4.640 -0.012 0.000 0.251 341 D C 0.828 177.261 176.300 0.221 0.000 1.201 341 D CA -0.396 53.709 54.000 0.176 0.000 0.996 341 D CB 0.875 41.796 40.800 0.201 0.000 1.101 341 D HN 0.622 nan 8.370 nan 0.000 0.504 342 L N -0.406 120.905 121.223 0.146 0.000 2.137 342 L HA -0.216 4.117 4.340 -0.012 0.000 0.213 342 L C 2.153 179.191 176.870 0.280 0.000 1.085 342 L CA 1.566 56.498 54.840 0.154 0.000 0.760 342 L CB -0.388 41.700 42.059 0.048 0.000 0.893 342 L HN 0.494 nan 8.230 nan 0.000 0.434 343 E N -0.338 119.980 120.200 0.197 0.000 2.478 343 E HA -0.058 4.285 4.350 -0.012 0.000 0.194 343 E C 0.139 176.797 176.600 0.096 0.000 1.045 343 E CA -0.117 56.366 56.400 0.138 0.000 0.868 343 E CB 0.272 30.033 29.700 0.100 0.000 0.885 343 E HN 0.299 nan 8.360 nan 0.000 0.505 344 K N 0.004 120.483 120.400 0.132 0.000 3.117 344 K HA -0.267 4.046 4.320 -0.012 0.000 0.269 344 K C 0.773 177.363 176.600 -0.016 0.000 1.098 344 K CA 0.396 56.714 56.287 0.051 0.000 0.785 344 K CB -0.947 31.535 32.500 -0.030 0.000 1.242 344 K HN 0.137 nan 8.250 nan 0.000 0.491 345 R N -0.146 120.323 120.500 -0.052 0.000 2.103 345 R HA 0.045 4.378 4.340 -0.012 0.000 0.212 345 R C 0.415 176.509 176.300 -0.343 0.000 1.107 345 R CA 0.956 56.892 56.100 -0.274 0.000 1.025 345 R CB 0.141 30.136 30.300 -0.508 0.000 0.929 345 R HN 0.369 nan 8.270 nan 0.000 0.456 346 H N -0.961 118.130 119.070 0.035 0.000 2.616 346 H HA 0.336 4.884 4.556 -0.012 0.000 0.353 346 H C -0.643 174.705 175.328 0.034 0.000 1.170 346 H CA -0.907 55.160 56.048 0.031 0.000 1.212 346 H CB 1.385 31.166 29.762 0.032 0.000 1.653 346 H HN -0.234 nan 8.280 nan 0.000 0.537 347 V N 3.010 123.019 119.914 0.157 0.000 2.498 347 V HA 0.268 4.381 4.120 -0.012 0.000 0.279 347 V C 0.064 176.214 176.094 0.093 0.000 1.048 347 V CA -0.414 61.945 62.300 0.099 0.000 0.967 347 V CB 0.381 32.246 31.823 0.070 0.000 0.988 347 V HN 0.468 nan 8.190 nan 0.000 0.473 348 L N 3.300 124.569 121.223 0.077 0.000 2.309 348 L HA 0.910 5.243 4.340 -0.012 0.000 0.261 348 L C 0.873 177.770 176.870 0.044 0.000 1.021 348 L CA -0.186 54.688 54.840 0.057 0.000 0.823 348 L CB 1.912 44.006 42.059 0.058 0.000 1.366 348 L HN 0.904 nan 8.230 nan 0.000 0.423 349 G N 1.533 110.348 108.800 0.024 0.000 2.601 349 G HA2 -0.178 3.775 3.960 -0.012 0.000 0.261 349 G HA3 -0.178 3.775 3.960 -0.012 0.000 0.261 349 G C -0.739 174.170 174.900 0.015 0.000 1.289 349 G CA 0.411 45.514 45.100 0.004 0.000 0.920 349 G HN 1.018 nan 8.290 nan 0.000 0.571 350 R N -2.399 118.107 120.500 0.009 0.000 2.765 350 R HA 0.696 5.029 4.340 -0.012 0.000 0.277 350 R C -1.021 175.278 176.300 -0.001 0.000 1.028 350 R CA -1.020 55.090 56.100 0.016 0.000 0.860 350 R CB 0.459 30.756 30.300 -0.005 0.000 1.270 350 R HN 0.705 nan 8.270 nan 0.000 0.484 351 L N 1.618 122.834 121.223 -0.012 0.000 2.375 351 L HA 0.352 4.685 4.340 -0.012 0.000 0.271 351 L C 0.403 177.241 176.870 -0.053 0.000 1.107 351 L CA -0.692 54.100 54.840 -0.081 0.000 0.806 351 L CB 0.978 42.946 42.059 -0.152 0.000 1.146 351 L HN 0.656 nan 8.230 nan 0.000 0.447 352 I N 0.292 120.835 120.570 -0.045 0.000 2.927 352 I HA -0.000 4.163 4.170 -0.012 0.000 0.268 352 I C 1.176 177.314 176.117 0.035 0.000 1.153 352 I CA 0.802 62.096 61.300 -0.009 0.000 1.459 352 I CB -0.338 37.673 38.000 0.018 0.000 1.149 352 I HN 0.479 nan 8.210 nan 0.000 0.443 353 T N 3.802 118.391 114.554 0.058 0.000 3.414 353 T HA 0.275 4.618 4.350 -0.012 0.000 0.304 353 T C 0.421 175.099 174.700 -0.036 0.000 1.241 353 T CA -0.014 62.139 62.100 0.088 0.000 1.076 353 T CB -0.000 68.860 68.868 -0.013 0.000 1.134 353 T HN -0.195 nan 8.240 nan 0.000 0.759 354 V N 3.734 123.648 119.914 -0.000 0.000 2.872 354 V HA 0.056 4.168 4.120 -0.012 0.000 0.307 354 V C 1.206 177.298 176.094 -0.004 0.000 1.072 354 V CA -0.404 61.887 62.300 -0.014 0.000 1.148 354 V CB -0.036 31.794 31.823 0.011 0.000 0.954 354 V HN 1.023 nan 8.190 nan 0.000 0.490 355 N N 2.308 121.004 118.700 -0.008 0.000 2.667 355 N HA -0.130 4.603 4.740 -0.012 0.000 0.263 355 N C -2.141 173.370 175.510 0.002 0.000 1.038 355 N CA 0.318 53.377 53.050 0.015 0.000 0.749 355 N CB -0.503 38.017 38.487 0.055 0.000 0.892 355 N HN 0.577 nan 8.380 nan 0.000 0.546 356 P HA 0.234 nan 4.420 nan 0.000 0.271 356 P C -0.142 177.136 177.300 -0.037 0.000 1.216 356 P CA 0.284 63.339 63.100 -0.074 0.000 0.776 356 P CB 0.753 32.351 31.700 -0.169 0.000 0.881 357 I N 1.256 121.807 120.570 -0.033 0.000 2.802 357 I HA 0.232 4.395 4.170 -0.012 0.000 0.298 357 I C -0.449 175.622 176.117 -0.076 0.000 1.176 357 I CA -1.379 59.885 61.300 -0.060 0.000 1.025 357 I CB 2.716 40.686 38.000 -0.050 0.000 1.243 357 I HN -0.021 nan 8.210 nan 0.000 0.424 358 V N 4.029 123.862 119.914 -0.135 0.000 2.348 358 V HA 0.168 4.281 4.120 -0.012 0.000 0.270 358 V C 0.772 176.773 176.094 -0.155 0.000 1.037 358 V CA 0.021 62.257 62.300 -0.108 0.000 0.872 358 V CB 0.938 32.664 31.823 -0.161 0.000 1.002 358 V HN 0.914 nan 8.190 nan 0.000 0.464 359 T N 3.602 118.111 114.554 -0.074 0.000 2.852 359 T HA 0.074 4.417 4.350 -0.012 0.000 0.256 359 T C 0.489 175.171 174.700 -0.030 0.000 1.038 359 T CA 0.913 62.973 62.100 -0.066 0.000 1.141 359 T CB 0.134 69.010 68.868 0.014 0.000 0.869 359 T HN 0.708 nan 8.240 nan 0.000 0.439 360 E N 1.054 121.261 120.200 0.012 0.000 2.248 360 E HA 0.335 4.678 4.350 -0.012 0.000 0.267 360 E C -0.911 175.722 176.600 0.056 0.000 0.877 360 E CA -0.675 55.742 56.400 0.028 0.000 0.759 360 E CB 2.136 31.853 29.700 0.028 0.000 1.182 360 E HN 0.099 nan 8.360 nan 0.000 0.418 361 K N 2.467 122.909 120.400 0.071 0.000 2.412 361 K HA -0.014 4.298 4.320 -0.012 0.000 0.281 361 K C -0.866 175.756 176.600 0.037 0.000 1.027 361 K CA 0.201 56.545 56.287 0.095 0.000 0.989 361 K CB 0.165 32.701 32.500 0.060 0.000 0.935 361 K HN 0.503 nan 8.250 nan 0.000 0.475 362 D N 1.476 121.899 120.400 0.038 0.000 2.699 362 D HA -0.161 4.472 4.640 -0.012 0.000 0.239 362 D C -1.111 175.203 176.300 0.024 0.000 1.136 362 D CA 1.272 55.284 54.000 0.019 0.000 0.668 362 D CB -0.946 39.848 40.800 -0.011 0.000 1.060 362 D HN 0.379 nan 8.370 nan 0.000 0.429 363 S N 0.264 115.990 115.700 0.045 0.000 2.399 363 S HA 0.448 4.911 4.470 -0.012 0.000 0.215 363 S C -2.422 172.215 174.600 0.062 0.000 1.456 363 S CA -1.474 56.751 58.200 0.041 0.000 1.199 363 S CB 0.853 64.072 63.200 0.033 0.000 1.063 363 S HN 0.003 nan 8.310 nan 0.000 0.476 364 P HA -0.047 nan 4.420 nan 0.000 0.267 364 P C -0.645 176.692 177.300 0.062 0.000 1.175 364 P CA 0.039 63.181 63.100 0.071 0.000 0.763 364 P CB 0.398 32.129 31.700 0.052 0.000 0.795 365 V N 3.189 123.128 119.914 0.042 0.000 2.604 365 V HA 0.300 4.413 4.120 -0.012 0.000 0.305 365 V C 0.373 176.391 176.094 -0.127 0.000 1.043 365 V CA -0.794 61.493 62.300 -0.020 0.000 0.888 365 V CB 1.716 33.536 31.823 -0.004 0.000 0.995 365 V HN 0.515 nan 8.190 nan 0.000 0.429 366 N N 4.093 122.609 118.700 -0.305 0.000 2.479 366 N HA 0.618 5.351 4.740 -0.012 0.000 0.285 366 N C -0.957 174.285 175.510 -0.445 0.000 1.075 366 N CA -0.212 52.498 53.050 -0.566 0.000 0.967 366 N CB 2.292 39.855 38.487 -1.540 0.000 1.137 366 N HN 0.528 nan 8.380 nan 0.000 0.472 367 I N 0.722 121.085 120.570 -0.345 0.000 2.466 367 I HA 0.196 4.359 4.170 -0.012 0.000 0.289 367 I C 0.063 176.040 176.117 -0.233 0.000 1.026 367 I CA -0.622 60.498 61.300 -0.299 0.000 1.078 367 I CB 2.311 40.085 38.000 -0.376 0.000 1.249 367 I HN 0.363 nan 8.210 nan 0.000 0.429 368 E N 5.804 125.923 120.200 -0.135 0.000 2.134 368 E HA 0.742 5.085 4.350 -0.012 0.000 0.278 368 E C -1.299 175.243 176.600 -0.097 0.000 0.959 368 E CA -0.501 55.879 56.400 -0.033 0.000 0.783 368 E CB 1.557 31.367 29.700 0.183 0.000 1.095 368 E HN 0.735 nan 8.360 nan 0.000 0.399 369 A N 4.115 126.866 122.820 -0.114 0.000 2.469 369 A HA 0.437 4.750 4.320 -0.012 0.000 0.299 369 A C -1.022 176.502 177.584 -0.099 0.000 1.098 369 A CA -0.760 51.214 52.037 -0.105 0.000 0.737 369 A CB 1.635 20.610 19.000 -0.041 0.000 1.312 369 A HN 0.741 nan 8.150 nan 0.000 0.414 370 E N 1.671 121.818 120.200 -0.090 0.000 2.256 370 E HA 0.462 4.805 4.350 -0.012 0.000 0.243 370 E C -2.661 173.867 176.600 -0.120 0.000 0.925 370 E CA -1.915 54.405 56.400 -0.133 0.000 0.748 370 E CB 0.837 30.443 29.700 -0.157 0.000 1.206 370 E HN 0.364 nan 8.360 nan 0.000 0.428 371 P HA 0.132 nan 4.420 nan 0.000 0.272 371 P C -2.553 174.668 177.300 -0.132 0.000 1.223 371 P CA -1.147 61.899 63.100 -0.091 0.000 0.784 371 P CB 0.279 31.941 31.700 -0.062 0.000 0.923 372 P HA 0.154 nan 4.420 nan 0.000 0.276 372 P C -0.467 176.759 177.300 -0.123 0.000 1.252 372 P CA -0.220 62.839 63.100 -0.069 0.000 0.802 372 P CB 0.459 32.168 31.700 0.015 0.000 1.035 373 F N 0.459 120.384 119.950 -0.043 0.000 2.553 373 F HA 0.359 4.879 4.527 -0.012 0.000 0.356 373 F C 1.840 177.573 175.800 -0.111 0.000 1.142 373 F CA 2.382 60.324 58.000 -0.098 0.000 1.322 373 F CB -0.400 38.550 39.000 -0.083 0.000 1.126 373 F HN 0.781 nan 8.300 nan 0.000 0.599 374 G N 2.719 111.469 108.800 -0.083 0.000 2.484 374 G HA2 -0.171 3.781 3.960 -0.012 0.000 0.225 374 G HA3 -0.171 3.781 3.960 -0.012 0.000 0.225 374 G C -1.336 173.567 174.900 0.006 0.000 1.250 374 G CA -0.598 44.482 45.100 -0.033 0.000 0.926 374 G HN 0.561 nan 8.290 nan 0.000 0.581 375 D N 1.284 121.779 120.400 0.159 0.000 2.175 375 D HA 0.630 5.263 4.640 -0.012 0.000 0.248 375 D C 0.565 176.902 176.300 0.061 0.000 1.047 375 D CA 0.797 54.873 54.000 0.127 0.000 0.883 375 D CB 1.537 42.393 40.800 0.093 0.000 1.180 375 D HN 1.055 nan 8.370 nan 0.000 0.438 376 S N 0.712 116.440 115.700 0.047 0.000 2.625 376 S HA 0.503 4.966 4.470 -0.012 0.000 0.271 376 S C -1.459 173.152 174.600 0.018 0.000 1.161 376 S CA -0.913 57.322 58.200 0.057 0.000 0.820 376 S CB 1.261 64.525 63.200 0.108 0.000 1.137 376 S HN 0.436 nan 8.310 nan 0.000 0.470 377 Y N 0.332 120.673 120.300 0.068 0.000 2.341 377 Y HA 0.570 5.113 4.550 -0.012 0.000 0.338 377 Y C -0.393 175.483 175.900 -0.041 0.000 0.965 377 Y CA -0.955 57.163 58.100 0.031 0.000 1.108 377 Y CB 1.531 39.997 38.460 0.009 0.000 1.180 377 Y HN 0.558 nan 8.280 nan 0.000 0.458 378 I N 6.140 126.799 120.570 0.149 0.000 2.287 378 I HA 0.168 4.331 4.170 -0.012 0.000 0.290 378 I C -0.757 175.229 176.117 -0.219 0.000 1.069 378 I CA -0.400 60.823 61.300 -0.128 0.000 1.237 378 I CB 0.286 38.215 38.000 -0.118 0.000 1.418 378 I HN 0.392 nan 8.210 nan 0.000 0.481 379 I N 7.755 128.127 120.570 -0.330 0.000 2.281 379 I HA 0.301 4.464 4.170 -0.012 0.000 0.293 379 I C 0.248 176.115 176.117 -0.416 0.000 1.085 379 I CA -0.169 60.954 61.300 -0.295 0.000 1.257 379 I CB 0.064 37.933 38.000 -0.218 0.000 1.430 379 I HN 0.414 nan 8.210 nan 0.000 0.489 380 I N 5.273 125.652 120.570 -0.318 0.000 2.336 380 I HA 0.578 4.740 4.170 -0.012 0.000 0.292 380 I C 0.931 176.930 176.117 -0.197 0.000 0.991 380 I CA -0.139 60.971 61.300 -0.317 0.000 1.227 380 I CB 1.339 39.181 38.000 -0.264 0.000 1.366 380 I HN 0.783 nan 8.210 nan 0.000 0.466 381 G N 4.752 113.425 108.800 -0.212 0.000 2.741 381 G HA2 -0.101 3.852 3.960 -0.012 0.000 0.222 381 G HA3 -0.101 3.852 3.960 -0.012 0.000 0.222 381 G C -0.942 174.014 174.900 0.093 0.000 1.364 381 G CA -0.731 44.426 45.100 0.096 0.000 0.866 381 G HN 0.571 nan 8.290 nan 0.000 0.555 382 V N 0.159 120.169 119.914 0.160 0.000 2.876 382 V HA 0.580 4.693 4.120 -0.012 0.000 0.312 382 V C 0.321 176.466 176.094 0.086 0.000 1.085 382 V CA -0.693 61.658 62.300 0.085 0.000 0.945 382 V CB 1.797 33.666 31.823 0.076 0.000 1.017 382 V HN 0.995 nan 8.190 nan 0.000 0.428 383 E N 2.653 122.879 120.200 0.044 0.000 2.408 383 E HA 0.316 4.659 4.350 -0.012 0.000 0.259 383 E C -2.473 174.147 176.600 0.035 0.000 1.110 383 E CA -1.471 54.950 56.400 0.035 0.000 0.929 383 E CB -0.208 29.499 29.700 0.011 0.000 0.971 383 E HN 0.486 nan 8.360 nan 0.000 0.438 384 P HA 0.072 nan 4.420 nan 0.000 0.262 384 P C 0.203 177.521 177.300 0.029 0.000 1.199 384 P CA 0.799 63.911 63.100 0.020 0.000 0.763 384 P CB 0.353 32.059 31.700 0.009 0.000 0.790 385 G N 1.865 110.681 108.800 0.026 0.000 2.182 385 G HA2 -0.269 3.684 3.960 -0.012 0.000 0.248 385 G HA3 -0.269 3.684 3.960 -0.012 0.000 0.248 385 G C 0.097 175.036 174.900 0.064 0.000 1.042 385 G CA -0.309 44.813 45.100 0.038 0.000 0.775 385 G HN 0.706 nan 8.290 nan 0.000 0.501 386 Q N -0.583 119.246 119.800 0.049 0.000 2.330 386 Q HA 0.416 4.749 4.340 -0.012 0.000 0.279 386 Q C 0.241 176.256 176.000 0.024 0.000 1.024 386 Q CA -0.468 55.364 55.803 0.048 0.000 0.900 386 Q CB 0.293 29.034 28.738 0.004 0.000 1.221 386 Q HN 0.287 nan 8.270 nan 0.000 0.396 387 L N 4.589 125.829 121.223 0.029 0.000 2.367 387 L HA 0.208 4.541 4.340 -0.012 0.000 0.275 387 L C -0.290 176.560 176.870 -0.034 0.000 1.129 387 L CA 0.803 55.652 54.840 0.014 0.000 0.839 387 L CB 0.959 43.033 42.059 0.025 0.000 1.133 387 L HN 0.568 nan 8.230 nan 0.000 0.453 388 K N 5.524 125.922 120.400 -0.004 0.000 2.646 388 K HA 0.459 4.772 4.320 -0.012 0.000 0.210 388 K C -1.349 175.366 176.600 0.191 0.000 1.020 388 K CA -0.291 55.991 56.287 -0.009 0.000 1.040 388 K CB 0.877 33.279 32.500 -0.163 0.000 1.253 388 K HN 0.399 nan 8.250 nan 0.000 0.532 389 L N 2.197 123.547 121.223 0.211 0.000 2.275 389 L HA 0.356 4.688 4.340 -0.012 0.000 0.288 389 L C -0.171 176.873 176.870 0.290 0.000 1.046 389 L CA -0.933 54.047 54.840 0.234 0.000 0.805 389 L CB 0.708 42.867 42.059 0.167 0.000 1.193 389 L HN 0.418 nan 8.230 nan 0.000 0.426 390 N N 2.817 121.634 118.700 0.195 0.000 2.488 390 N HA 0.247 4.980 4.740 -0.012 0.000 0.274 390 N C -1.195 174.422 175.510 0.178 0.000 1.111 390 N CA -0.170 52.891 53.050 0.017 0.000 0.974 390 N CB 1.013 39.453 38.487 -0.078 0.000 1.089 390 N HN 0.529 nan 8.380 nan 0.000 0.465 391 W N 4.539 125.812 121.300 -0.045 0.000 2.883 391 W HA 0.448 5.101 4.660 -0.012 0.000 0.335 391 W C -1.893 174.660 176.519 0.058 0.000 1.083 391 W CA -0.807 56.546 57.345 0.013 0.000 1.233 391 W CB 1.128 30.585 29.460 -0.004 0.000 1.412 391 W HN 0.332 nan 8.180 nan 0.000 0.490 392 F N 6.376 125.812 119.950 -0.856 0.000 2.460 392 F HA 0.394 4.914 4.527 -0.012 0.000 0.341 392 F C -0.665 174.841 175.800 -0.490 0.000 1.130 392 F CA -0.837 56.872 58.000 -0.485 0.000 0.962 392 F CB 1.002 39.776 39.000 -0.376 0.000 1.171 392 F HN 0.266 nan 8.300 nan 0.000 0.436 393 K N 7.323 127.203 120.400 -0.866 0.000 2.263 393 K HA 0.358 4.671 4.320 -0.012 0.000 0.272 393 K C -0.849 175.313 176.600 -0.731 0.000 1.033 393 K CA -0.571 55.393 56.287 -0.539 0.000 0.884 393 K CB 0.909 33.253 32.500 -0.261 0.000 1.107 393 K HN 0.819 nan 8.250 nan 0.000 0.460 394 K N 0.000 120.143 120.400 -0.429 0.000 2.780 394 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 394 K CA 0.000 56.217 56.287 -0.117 0.000 0.838 394 K CB 0.000 32.535 32.500 0.059 0.000 1.064 394 K HN 0.000 nan 8.250 nan 0.000 0.543